data_La-macrodipa
_publ_requested_journal          'Journal of the American Chemical Society'
_publ_contact_author_name        'Professor Justin J. Wilson'
_publ_contact_author_address     
;Department of Chemistry and Chemical Biology
Cornell University
Ithaca, NY 14853
United States
;
_publ_contact_author_email       jjw275@cornell.edu
_publ_contact_author_phone       1(607)2554344
loop_
_publ_author_name
_publ_author_address
'Hu, Aohan'
;Department of Chemistry and Chemical Biology
Cornell University
Ithaca, NY 14853
United States
;
'MacMillan, Samantha N.'
;Department of Chemistry and Chemical Biology
Cornell University
Ithaca, NY 14853
United States
;
'Wilson, Justin J.'
;Department of Chemistry and Chemical Biology
Cornell University
Ithaca, NY 14853
United States
;
_audit_creation_date             2020-04-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2016/6
_audit_contact_author_address    ?
_audit_contact_author_email      ?
_audit_contact_author_phone      ?
_publ_contact_author_id_orcid    ?
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C26 H34 La N4 O8), 2(Cl O4), 2(C3 H7 N O), 2[H2O], 0.5[H2O]'
_chemical_formula_sum            'C29 H41 Cl La N5 O13'
_chemical_formula_weight         842.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         C58H84Cl2La2N10O27
_chemical_oxdiff_usercomment     'Crystallized from Et2O/DMF.'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.0469(3)
_cell_length_b                   16.3851(2)
_cell_length_c                   17.4578(2)
_cell_angle_alpha                82.9760(10)
_cell_angle_beta                 74.897(2)
_cell_angle_gamma                78.1020(10)
_cell_volume                     3516.42(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38094
_cell_measurement_temperature    99.99(18)
_cell_measurement_theta_max      76.8300
_cell_measurement_theta_min      2.5920
_shelx_estimated_absorpt_T_max   0.681
_shelx_estimated_absorpt_T_min   0.208
_exptl_absorpt_coefficient_mu    10.692
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
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_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 0 4 0.0402
-4 -9 2 0.1010
4 -8 -3 0.0599
7 -1 -4 0.0133
5 0 10 0.0457
1 11 3 0.1122
-1 -10 -3 0.0793
-5 0 -10 0.0608
8 0 4 0.0133
-8 0 0 0.0236

_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.039
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
-6.7431 0.0632 4.1107 0.9619 -0.2309 -0.1467
-4.3822 -9.1084 2.0222 0.6040 -0.1456 0.7836
3.7298 -7.7771 -2.8232 -0.5499 0.1315 0.8248
6.6680 -0.6396 -4.1090 -0.9526 0.2288 0.2005
4.9382 0.1428 10.4194 -0.2321 -0.9661 0.1126
1.0646 10.5140 2.5496 -0.0414 -0.1761 -0.9835
-1.4331 -10.4427 -3.3044 0.0595 0.2468 0.9672
-4.9100 0.2108 -10.3527 0.2310 0.9620 -0.1459
8.2171 -0.1432 3.8348 -0.8611 -0.4673 0.2005
-8.0694 0.2798 -0.4420 0.9625 0.1784 -0.2045

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            93810
_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         74.504
_diffrn_reflns_theta_min         2.628
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(18)
_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    -26.00  19.00   0.50    0.30    --  -49.56  19.00  60.00   90
  2  ω    -27.00  20.00   0.50    0.30    --  -49.56  19.00 -60.00   94
  3  ω    -18.00  16.00   0.50    0.30    --  -49.56  19.00 -90.00   68
  4  ω    -26.00  21.00   0.50    0.30    --  -49.56  19.00-180.00   94
  5  ω    -64.00 -39.00   0.50    0.30    --  -49.56 -57.00 -60.00   50
  6  ω   -118.00 -71.00   0.50    0.30    --  -49.56-132.00  77.00   94
  7  ω    -84.00 -49.00   0.50    0.30    --  -49.56 137.00 -36.00   70
  8  ω    -81.00 -56.00   0.50    1.20    --  -82.50 137.00 -36.00   50
  9  ω    -90.00 -57.00   0.50    0.30    --  -49.56 132.00 147.00   66
 10  ω    -78.00 -53.00   0.50    1.20    --  -82.50 132.00 147.00   50
 11  ω   -130.00-101.00   0.50    1.20    --  -82.50   0.00  90.00   58
 12  ω   -111.00 -75.00   0.50    0.30    --  -49.56 -57.00 -60.00   72
 13  ω   -112.00 -66.00   0.50    0.30    --  -49.56-137.00 -99.00   92
 14  ω   -118.00 -73.00   0.50    0.30    --  -49.56-125.00-180.00   90
 15  ω   -134.00-109.00   0.50    1.20    --  -82.50-137.00 -99.00   50
 16  ω   -136.00-111.00   0.50    1.20    --  -82.50-132.00  77.00   50
 17  ω   -100.00 -74.00   0.50    0.30    --  -49.56-125.00  90.00   52
 18  ω     42.00 100.00   0.50    0.30    --   49.56-137.00 -99.00  116
 19  ω     78.00 113.00   0.50    1.20    --  104.00-137.00 -99.00   70
 20  ω     77.00 104.00   0.50    1.20    --  104.00 -94.00-150.00   54
 21  ω     78.00 104.00   0.50    1.20    --  104.00 -94.00-180.00   52
 22  ω     82.00 111.00   0.50    1.20    --  104.00-125.00-180.00   58
 23  ω     81.00 107.00   0.50    1.20    --  104.00-108.00 -70.81   52
 24  ω     76.00 103.00   0.50    1.20    --  104.00 -95.00 -31.96   54
 25  ω     80.00 105.00   0.50    1.20    --  104.00 -77.00  30.00   50
 26  ω     95.00 120.00   0.50    1.20    --  104.00 -85.00  54.28   50
 27  ω     96.00 123.00   0.50    1.20    --  104.00 -88.00  94.43   54
 28  ω     79.00 107.00   0.50    1.20    --  104.00-102.00  40.41   56
 29  ω     88.00 114.00   0.50    1.20    --  104.00 -85.00  23.20   52
 30  ω     83.00 109.00   0.50    1.20    --  104.00 -87.00  63.38   52
 31  ω     80.00 106.00   0.50    1.20    --  104.00 -94.00   0.00   52
 32  ω     85.00 111.00   0.50    1.20    --  104.00-126.00 -12.92   52
 33  ω     69.00  94.00   0.50    1.20    --  104.00 -94.00 -60.00   50
 34  ω     72.00 106.00   0.50    1.20    --  104.00-107.00 -19.21   68
 35  ω     68.00 107.00   0.50    1.20    --  104.00-105.00  14.52   78
 36  ω     64.00  90.00   0.50    0.30    --   49.56-132.00  77.00   52
 37  ω     53.00  78.00   0.50    1.20    --  104.00-132.00  77.00   50
 38  ω     48.00  75.00   0.50    1.20    --  104.00-102.00  40.41   54
 39  ω     49.00  75.00   0.50    1.20    --  104.00 -85.00  54.28   52
 40  ω     47.00  88.00   0.50    1.20    --  104.00 -88.00  94.43   82
 41  ω     44.00 111.00   0.50    1.20    --  104.00-125.00 120.00  134
 42  ω     54.00 105.00   0.50    1.20    --  104.00 -78.00 161.43  102
 43  ω     53.00  79.00   0.50    1.20    --  104.00-116.00 169.67   52
 44  ω     39.00 107.00   0.50    1.20    --  104.00-105.00 150.78  136
 45  ω     43.00  75.00   0.50    1.20    --  104.00 -77.00  30.00   64
 46  ω     61.00  87.00   0.50    1.20    --  104.00 -77.00 -30.00   52
 47  ω     60.00  86.00   0.50    1.20    --  104.00 -77.00 -60.00   52
 48  ω     55.00  88.00   0.50    1.20    --  104.00 -72.00-106.91   66
 49  ω     61.00  87.00   0.50    1.20    --  104.00 -77.00-150.00   52
 50  ω     62.00 103.00   0.50    1.20    --  104.00 -77.00-180.00   82
 51  ω     71.00 110.00   0.50    1.20    --  104.00   0.00-120.00   78
 52  ω    116.00 142.00   0.50    1.20    --  104.00  15.00-120.00   52
 53  ω    114.00 146.00   0.50    1.20    --  104.00  30.00-180.00   64
 54  ω    130.00 173.00   0.50    1.20    --  104.00  77.00-120.00   86
 55  ω    134.00 173.00   0.50    1.20    --  104.00  56.00-106.40   78
 56  ω    121.00 146.00   0.50    1.20    --  104.00 115.00 -36.46   50
 57  ω    107.00 132.00   0.50    1.20    --  104.00 137.00 -36.00   50
 58  ω    101.00 174.00   0.50    1.20    --  104.00 125.00 -60.00  146
 59  ω    125.00 164.00   0.50    1.20    --  104.00  61.00  30.00   78
 60  ω    145.00 177.00   0.50    1.20    --  104.00  30.00  90.00   64
 61  ω    151.00 176.00   0.50    1.20    --  104.00  61.00 120.00   50
 62  ω    146.00 176.00   0.50    1.20    --  104.00  77.00  90.00   60
 63  ω    135.00 162.00   0.50    1.20    --  104.00  15.00  30.00   54
 64  ω    125.00 158.00   0.50    1.20    --  104.00  30.00  30.00   66
 65  ω    101.00 133.00   0.50    1.20    --  104.00  30.00 -30.00   64
 66  ω    107.00 166.00   0.50    1.20    --  104.00  19.00 -35.92  118
 67  ω     96.00 176.00   0.50    1.20    --  104.00  45.00-120.00  160
 68  ω    105.00 132.00   0.50    1.20    --  104.00  15.00  30.00   54
 69  ω    100.00 137.00   0.50    1.20    --  104.00  30.00  90.00   74
 70  ω    139.00 175.00   0.50    1.20    --  104.00  77.00 150.00   72
 71  ω    103.00 134.00   0.50    1.20    --  104.00 132.00 147.00   62
 72  ω     96.00 135.00   0.50    1.20    --  104.00 125.00  90.00   78
 73  ω     92.00 140.00   0.50    1.20    --  104.00  61.00 120.00   96
 74  ω     87.00 113.00   0.50    1.20    --  104.00  77.00  90.00   52
 75  ω     86.00 112.00   0.50    1.20    --  104.00  77.00 -60.00   52
 76  ω    100.00 126.00   0.50    1.20    --  104.00  61.00 -60.00   52
 77  ω     95.00 131.00   0.50    1.20    --  104.00  56.00-106.40   72
 78  ω    103.00 155.00   0.50    1.20    --  104.00  77.00-150.00  104
 79  ω     99.00 171.00   0.50    1.20    --  104.00  45.00-150.00  144
 80  ω    102.00 132.00   0.50    1.20    --  104.00  30.00-150.00   60
 81  ω     88.00 113.00   0.50    1.20    --  104.00  77.00-120.00   50
 82  ω     33.00  59.00   0.50    1.20    --  104.00 -53.00  39.07   52
 83  ω     41.00  69.00   0.50    1.20    --  104.00 -61.00  60.00   56
 84  ω     39.00  68.00   0.50    1.20    --  104.00 -77.00   0.00   58
 85  ω     35.00  60.00   0.50    1.20    --  104.00-108.00 -70.81   50
 86  ω     41.00  67.00   0.50    1.20    --  104.00 -94.00 -90.00   52
 87  ω     44.00 101.00   0.50    1.20    --  104.00 -94.00-120.00  114
 88  ω     52.00  98.00   0.50    1.20    --  104.00-125.00 -30.00   92
 89  ω     42.00 110.00   0.50    1.20    --  104.00-125.00  30.00  136
 90  ω     33.00  66.00   0.50    1.20    --  104.00 -61.00 -30.00   66
 91  ω     36.00  88.00   0.50    1.20    --  104.00 -77.00 -90.00  104
 92  ω     33.00  72.00   0.50    1.20    --  104.00 -94.00-150.00   78
 93  ω     43.00  91.00   0.50    1.20    --  104.00-125.00-150.00   96
 94  ω     34.00  68.00   0.50    1.20    --  104.00 -94.00 -60.00   68
 95  ω     33.00  70.00   0.50    1.20    --  104.00 -61.00  30.00   74
 96  ω     33.00  77.00   0.50    1.20    --  104.00 -94.00  30.00   88
 97  ω     33.00  76.00   0.50    1.20    --  104.00 -87.00  63.38   86
 98  ω     37.00  64.00   0.50    1.20    --  104.00 -61.00 120.00   54
 99  ω     33.00 107.00   0.50    1.20    --  104.00-104.00 168.35  148
100  ω     35.00  60.00   0.50    1.20    --  104.00-125.00  60.00   50
101  ω     33.00  68.00   0.50    1.20    --  104.00 -94.00-180.00   70
;
_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      -0.1212060000
_diffrn_orient_matrix_UB_12      -0.0001914000
_diffrn_orient_matrix_UB_13      0.0351710000
_diffrn_orient_matrix_UB_21      -0.0172879000
_diffrn_orient_matrix_UB_22      0.0055149000
_diffrn_orient_matrix_UB_23      -0.0846078000
_diffrn_orient_matrix_UB_31      0.0219119000
_diffrn_orient_matrix_UB_32      -0.0961824000
_diffrn_orient_matrix_UB_33      0.0017413000
_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                12632
_reflns_number_total             14348
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.581
_refine_diff_density_min         -2.413
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         14348
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.064
_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)+(0.0781P)²+6.4548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1365
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O23-C209 \\sim O23-C309
 with sigma of 0.02
 C210-C209 \\sim C210-C309
 with sigma of 0.02
 O23-C308 \\sim O23-C208
 with sigma of 0.02
 C307-C308 \\sim C307-C208
 with sigma of 0.02
 O22-C307 \\sim O22-C207
 with sigma of 0.02
 C307-C208 \\sim C207-C208
 with sigma of 0.02
 C307-C308 \\sim C207-C308
 with sigma of 0.02
 N1S-C3S \\sim N1S-C2S
 with sigma of 0.02
 N2S-C5S \\sim N2S-C6S
 with sigma of 0.02
 N2S-C5S \\sim N2S-C5SA \\sim N2S-C6S \\sim N2S-C6SA
 with sigma of 0.02
 C5S-C6S \\sim C5SA-C6SA
 with sigma of 0.04
 C4S-C6S \\sim C4S-C6SA
 with sigma of 0.04
 C4S-C5S \\sim C4S-C5SA
 with sigma of 0.04
3. Restrained planarity
 O2S, C4S, N2S, C5S, C6S
 with sigma of 0.1
 O2S, C4S, N2S, C5SA, C6SA
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1S \\sim O1S \\sim N1S \\sim C3S \\sim C2S: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N2S \\sim C4S \\sim O2S \\sim C5S \\sim C6S \\sim C5SA \\sim C6SA: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O24 \\sim C210 \\sim C309 \\sim C209 \\sim O23 \\sim C308 \\sim C208 \\sim C207
\\sim C307 \\sim O22: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
Uanis(C5SA) = Uanis(C5S) = Uanis(C6S) = Uanis(C6SA)
5. Rigid body (RIGU) restrains
 C1S, O1S, N1S, C3S, C2S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2S, C4S, O2S, C5S, C6S, C5SA, C6SA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O24, C210, C309, C209, O23, C308, C208, C207, C307, O22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H21C)=Sof(H21D)=Sof(C309)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(H21A)=Sof(H21B)=Sof(C209)=Sof(H20M)=Sof(H20N)=FVAR(1)
 Sof(C307)=Sof(H30A)=Sof(H30B)=Sof(C308)=Sof(H30C)=Sof(H30D)=1-FVAR(2)
 Sof(C207)=Sof(H20O)=Sof(H20P)=Sof(C208)=Sof(H20Q)=Sof(H20R)=FVAR(2)
 Sof(C5SA)=Sof(H5SD)=Sof(H5SE)=Sof(H5SF)=Sof(C6SA)=Sof(H6SD)=Sof(H6SE)=
 Sof(H6SF)=1-FVAR(3)
 Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(H5SC)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(H6SC)=
 FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C108(H10O,H10P), C109(H10Q,H10R),
 C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F), C113(H11G,H11H), C120(H12A,
 H12B), C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H),
 C205(H20I,H20J), C206(H20K,H20L), C210(H21A,H21B), C210(H21C,H21D), C211(H21E,
 H21F), C212(H21G,H21H), C213(H21I,H21J), C220(H22A,H22B), C307(H30A,H30B),
 C308(H30C,H30D), C209(H20M,H20N), C309(H30E,H30F), C207(H20O,H20P), C208(H20Q,
 H20R)
7.b Me refined with riding coordinates:
 C6SA(H6SD,H6SE,H6SF)
7.c Aromatic/amide H refined with riding coordinates:
 C115(H115), C116(H116), C117(H117), C122(H122), C123(H123), C124(H124),
 C215(H215), C216(H216), C217(H217), C222(H222), C223(H223), C224(H224),
 C1S(H1S), C4S(H4S)
7.d Idealised Me refined as rotating group:
 C3S(H3SA,H3SB,H3SC), C2S(H2SA,H2SB,H2SC), C5S(H5SA,H5SB,H5SC), C6S(H6SA,H6SB,
 H6SC), C5SA(H5SD,H5SE,H5SF)
;
_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 0.59190(2) 0.27504(2) 0.72825(2) 0.03383(8) Uani 1 1 d . . . . .
O11 O 0.4868(3) 0.40694(18) 0.67056(18) 0.0378(6) Uani 1 1 d . . . . .
O12 O 0.7820(3) 0.20482(18) 0.64065(19) 0.0393(6) Uani 1 1 d . . . . .
O13 O 0.7250(3) 0.1543(2) 0.7945(2) 0.0457(7) Uani 1 1 d . . . . .
O14 O 0.5095(3) 0.2028(2) 0.8686(2) 0.0514(8) Uani 1 1 d . . . . .
O15 O 0.5799(3) 0.14672(18) 0.6769(2) 0.0412(7) Uani 1 1 d . . . . .
O16 O 0.5035(3) 0.0726(2) 0.6156(2) 0.0497(8) Uani 1 1 d . . . . .
O17 O 0.6567(3) 0.3338(2) 0.8256(2) 0.0509(8) Uani 1 1 d . . . . .
O18 O 0.7555(5) 0.4093(4) 0.8651(3) 0.0879(16) Uani 1 1 d . . . . .
N11 N 0.4066(3) 0.3679(2) 0.8240(2) 0.0434(9) Uani 1 1 d . . . . .
N12 N 0.6493(3) 0.3194(2) 0.5657(2) 0.0355(7) Uani 1 1 d . . . . .
N13 N 0.3921(3) 0.2448(2) 0.7329(2) 0.0394(8) Uani 1 1 d . . . . .
N14 N 0.7329(3) 0.3819(2) 0.6746(2) 0.0387(8) Uani 1 1 d . . . . .
C101 C 0.4305(4) 0.4532(3) 0.8021(3) 0.0435(10) Uani 1 1 d . . . . .
H10A H 0.501185 0.455173 0.812070 0.052 Uiso 1 1 calc R U . . .
H10B H 0.374690 0.493054 0.836003 0.052 Uiso 1 1 calc R U . . .
C102 C 0.4329(4) 0.4794(3) 0.7152(3) 0.0461(11) Uani 1 1 d . . . . .
H10C H 0.358582 0.497844 0.708138 0.055 Uiso 1 1 calc R U . . .
H10D H 0.472824 0.526188 0.696618 0.055 Uiso 1 1 calc R U . . .
C103 C 0.4745(4) 0.4192(3) 0.5904(3) 0.0435(10) Uani 1 1 d . . . . .
H10E H 0.499595 0.470952 0.564033 0.052 Uiso 1 1 calc R U . . .
H10F H 0.397681 0.424153 0.590135 0.052 Uiso 1 1 calc R U . . .
C104 C 0.5426(4) 0.3431(3) 0.5468(3) 0.0399(9) Uani 1 1 d . . . . .
H10G H 0.503934 0.295306 0.562264 0.048 Uiso 1 1 calc R U . . .
H10H H 0.552631 0.356054 0.488736 0.048 Uiso 1 1 calc R U . . .
C105 C 0.7108(4) 0.2426(3) 0.5273(3) 0.0387(9) Uani 1 1 d . . . . .
H10I H 0.729439 0.254493 0.468864 0.046 Uiso 1 1 calc R U . . .
H10J H 0.665565 0.198820 0.540081 0.046 Uiso 1 1 calc R U . . .
C106 C 0.8122(4) 0.2116(3) 0.5554(3) 0.0411(10) Uani 1 1 d . . . . .
H10K H 0.848015 0.156381 0.535098 0.049 Uiso 1 1 calc R U . . .
H10L H 0.862893 0.251189 0.535987 0.049 Uiso 1 1 calc R U . . .
C107 C 0.8660(4) 0.1690(3) 0.6800(3) 0.0431(10) Uani 1 1 d . . . . .
H10M H 0.888924 0.213136 0.702155 0.052 Uiso 1 1 calc R U . . .
H10N H 0.929373 0.139599 0.642190 0.052 Uiso 1 1 calc R U . . .
C108 C 0.8212(4) 0.1090(3) 0.7450(3) 0.0478(11) Uani 1 1 d . . . . .
H10O H 0.803501 0.062588 0.722439 0.057 Uiso 1 1 calc R U . . .
H10P H 0.874648 0.085288 0.776646 0.057 Uiso 1 1 calc R U . . .
C109 C 0.6682(5) 0.0982(4) 0.8521(4) 0.0605(14) Uani 1 1 d . . . . .
H10Q H 0.718736 0.059979 0.879732 0.073 Uiso 1 1 calc R U . . .
H10R H 0.635343 0.064061 0.825407 0.073 Uiso 1 1 calc R U . . .
C110 C 0.5825(6) 0.1494(5) 0.9105(4) 0.0680(16) Uani 1 1 d . . . . .
H11A H 0.542885 0.112518 0.951783 0.082 Uiso 1 1 calc R U . . .
H11B H 0.615424 0.183721 0.937007 0.082 Uiso 1 1 calc R U . . .
C111 C 0.4136(5) 0.2464(4) 0.9206(4) 0.0630(15) Uani 1 1 d . . . . .
H11C H 0.413943 0.228505 0.976771 0.076 Uiso 1 1 calc R U . . .
H11D H 0.348370 0.232626 0.909944 0.076 Uiso 1 1 calc R U . . .
C112 C 0.4113(5) 0.3404(3) 0.9059(3) 0.0557(13) Uani 1 1 d . . . . .
H11E H 0.347447 0.370376 0.942877 0.067 Uiso 1 1 calc R U . . .
H11F H 0.476779 0.353824 0.916301 0.067 Uiso 1 1 calc R U . . .
C113 C 0.2996(4) 0.3639(3) 0.8111(4) 0.0540(13) Uani 1 1 d . . . . .
H11G H 0.274693 0.416115 0.780873 0.065 Uiso 1 1 calc R U . . .
H11H H 0.247420 0.361772 0.863539 0.065 Uiso 1 1 calc R U . . .
C114 C 0.2981(4) 0.2907(3) 0.7674(3) 0.0442(10) Uani 1 1 d . . . . .
C115 C 0.2002(4) 0.2726(3) 0.7644(4) 0.0530(12) Uani 1 1 d . . . . .
H115 H 0.134383 0.305123 0.791199 0.064 Uiso 1 1 calc R U . . .
C116 C 0.1992(4) 0.2072(3) 0.7224(3) 0.0486(11) Uani 1 1 d . . . . .
H116 H 0.132707 0.194552 0.718996 0.058 Uiso 1 1 calc R U . . .
C117 C 0.2964(4) 0.1601(3) 0.6851(3) 0.0429(10) Uani 1 1 d . . . . .
H117 H 0.298123 0.115368 0.654662 0.051 Uiso 1 1 calc R U . . .
C118 C 0.3900(4) 0.1797(3) 0.6932(3) 0.0373(9) Uani 1 1 d . . . . .
C119 C 0.5000(4) 0.1277(2) 0.6585(3) 0.0377(9) Uani 1 1 d . . . . .
C120 C 0.7113(4) 0.3883(3) 0.5396(3) 0.0397(9) Uani 1 1 d . . . . .
H12A H 0.660787 0.440451 0.530442 0.048 Uiso 1 1 calc R U . . .
H12B H 0.763374 0.375715 0.488137 0.048 Uiso 1 1 calc R U . . .
C121 C 0.7717(4) 0.4028(2) 0.5972(3) 0.0387(9) Uani 1 1 d . . . . .
C122 C 0.8605(4) 0.4425(3) 0.5707(3) 0.0462(11) Uani 1 1 d . . . . .
H122 H 0.887389 0.455610 0.515526 0.055 Uiso 1 1 calc R U . . .
C123 C 0.9090(4) 0.4626(3) 0.6258(4) 0.0525(13) Uani 1 1 d . . . . .
H123 H 0.969242 0.490237 0.608959 0.063 Uiso 1 1 calc R U . . .
C124 C 0.8688(4) 0.4419(3) 0.7052(4) 0.0516(12) Uani 1 1 d . . . . .
H124 H 0.900856 0.454990 0.744091 0.062 Uiso 1 1 calc R U . . .
C125 C 0.7803(4) 0.4015(3) 0.7277(3) 0.0432(10) Uani 1 1 d . . . . .
C126 C 0.7276(5) 0.3801(4) 0.8127(4) 0.0559(13) Uani 1 1 d . . . . .
La2 La 0.62597(2) 0.77845(2) 0.72395(2) 0.03845(9) Uani 1 1 d . . . . .
O21 O 0.6279(3) 0.88188(19) 0.5995(2) 0.0442(7) Uani 1 1 d . . . . .
O22 O 0.8128(4) 0.7164(2) 0.7600(3) 0.0660(11) Uani 1 1 d D U . . .
O23 O 0.6279(4) 0.6625(2) 0.8440(3) 0.0630(10) Uani 1 1 d D U . . .
O24 O 0.4376(3) 0.7370(2) 0.8092(2) 0.0493(8) Uani 1 1 d . U . . .
O25 O 0.6448(3) 0.8375(2) 0.8416(2) 0.0485(8) Uani 1 1 d . . . . .
O26 O 0.6066(3) 0.9260(2) 0.93593(18) 0.0481(8) Uani 1 1 d . . . . .
O27 O 0.6006(3) 0.6511(2) 0.6775(2) 0.0537(9) Uani 1 1 d . . . . .
O28 O 0.6018(3) 0.5763(2) 0.5783(3) 0.0557(9) Uani 1 1 d . . . . .
N21 N 0.4417(3) 0.8296(2) 0.6633(2) 0.0394(8) Uani 1 1 d . . . . .
N22 N 0.8101(3) 0.8490(3) 0.6597(3) 0.0469(9) Uani 1 1 d . . . . .
N23 N 0.4753(3) 0.9102(2) 0.7866(2) 0.0343(7) Uani 1 1 d . . . . .
N24 N 0.7667(3) 0.7171(2) 0.5924(3) 0.0439(9) Uani 1 1 d . . . . .
C201 C 0.4833(4) 0.8271(3) 0.5766(3) 0.0467(11) Uani 1 1 d . . . . .
H20A H 0.422162 0.843844 0.550818 0.056 Uiso 1 1 calc R U . . .
H20B H 0.517846 0.769072 0.563888 0.056 Uiso 1 1 calc R U . . .
C202 C 0.5641(5) 0.8841(3) 0.5431(3) 0.0486(11) Uani 1 1 d . . . . .
H20C H 0.611204 0.865039 0.491736 0.058 Uiso 1 1 calc R U . . .
H20D H 0.526177 0.941881 0.533709 0.058 Uiso 1 1 calc R U . . .
C203 C 0.7088(4) 0.9342(3) 0.5678(4) 0.0541(13) Uani 1 1 d . . . . .
H20E H 0.674290 0.991538 0.552886 0.065 Uiso 1 1 calc R U . . .
H20F H 0.761006 0.910900 0.519982 0.065 Uiso 1 1 calc R U . . .
C204 C 0.7645(5) 0.9353(3) 0.6318(4) 0.0590(15) Uani 1 1 d . . . . .
H20G H 0.712578 0.963476 0.677239 0.071 Uiso 1 1 calc R U . . .
H20H H 0.823425 0.967768 0.611719 0.071 Uiso 1 1 calc R U . . .
C205 C 0.8571(5) 0.8532(4) 0.7270(4) 0.0605(14) Uani 1 1 d . . . . .
H20I H 0.804940 0.889759 0.766128 0.073 Uiso 1 1 calc R U . . .
H20J H 0.923146 0.877935 0.707484 0.073 Uiso 1 1 calc R U . . .
C206 C 0.8851(5) 0.7670(5) 0.7671(4) 0.0696(17) Uani 1 1 d . . . . .
H20K H 0.960103 0.741141 0.741959 0.084 Uiso 1 1 calc R U . . .
H20L H 0.880149 0.771683 0.824044 0.084 Uiso 1 1 calc R U . . .
C210 C 0.4376(7) 0.6792(6) 0.8756(5) 0.094(2) Uani 1 1 d D U . . .
H21A H 0.386421 0.641975 0.876064 0.112 Uiso 0.45(3) 1 calc R U P A 1
H21B H 0.408837 0.710479 0.924046 0.112 Uiso 0.45(3) 1 calc R U P A 1
H21C H 0.431590 0.623865 0.861589 0.112 Uiso 0.55(3) 1 calc R U P A 2
H21D H 0.374440 0.697603 0.919432 0.112 Uiso 0.55(3) 1 calc R U P A 2
C211 C 0.3413(5) 0.7544(4) 0.7814(4) 0.0578(14) Uani 1 1 d . . . . .
H21E H 0.294065 0.805525 0.804215 0.069 Uiso 1 1 calc R U . . .
H21F H 0.301528 0.707371 0.798633 0.069 Uiso 1 1 calc R U . . .
C212 C 0.3703(5) 0.7668(3) 0.6914(4) 0.0525(12) Uani 1 1 d . . . . .
H21G H 0.407331 0.712814 0.668847 0.063 Uiso 1 1 calc R U . . .
H21H H 0.303494 0.785491 0.672410 0.063 Uiso 1 1 calc R U . . .
C213 C 0.3802(4) 0.9148(3) 0.6829(3) 0.0419(10) Uani 1 1 d . . . . .
H21I H 0.303905 0.917480 0.682222 0.050 Uiso 1 1 calc R U . . .
H21J H 0.409753 0.956113 0.641112 0.050 Uiso 1 1 calc R U . . .
C214 C 0.3839(4) 0.9387(3) 0.7624(3) 0.0384(9) Uani 1 1 d . . . . .
C215 C 0.2981(4) 0.9929(3) 0.8063(3) 0.0456(10) Uani 1 1 d . . . . .
H215 H 0.232583 1.009816 0.789675 0.055 Uiso 1 1 calc R U . . .
C216 C 0.3090(5) 1.0217(3) 0.8737(3) 0.0540(13) Uani 1 1 d . . . . .
H216 H 0.252253 1.060465 0.903045 0.065 Uiso 1 1 calc R U . . .
C217 C 0.4038(4) 0.9937(3) 0.8988(3) 0.0469(11) Uani 1 1 d . . . . .
H217 H 0.413392 1.012910 0.945156 0.056 Uiso 1 1 calc R U . . .
C218 C 0.4838(4) 0.9370(3) 0.8541(2) 0.0369(9) Uani 1 1 d . . . . .
C219 C 0.5861(4) 0.8984(3) 0.8797(2) 0.0363(9) Uani 1 1 d . . . . .
C220 C 0.8922(4) 0.8063(3) 0.5948(3) 0.0490(11) Uani 1 1 d . . . . .
H22A H 0.950374 0.771267 0.617259 0.059 Uiso 1 1 calc R U . . .
H22B H 0.924506 0.849138 0.556297 0.059 Uiso 1 1 calc R U . . .
C221 C 0.8504(4) 0.7522(3) 0.5510(3) 0.0437(10) Uani 1 1 d . . . . .
C222 C 0.8998(4) 0.7354(3) 0.4727(3) 0.0519(12) Uani 1 1 d . . . . .
H222 H 0.957518 0.762512 0.443854 0.062 Uiso 1 1 calc R U . . .
C223 C 0.8651(4) 0.6790(3) 0.4365(3) 0.0502(12) Uani 1 1 d . . . . .
H223 H 0.898415 0.666868 0.382866 0.060 Uiso 1 1 calc R U . . .
C224 C 0.7809(4) 0.6408(3) 0.4802(3) 0.0500(12) Uani 1 1 d . . . . .
H224 H 0.756458 0.600870 0.457538 0.060 Uiso 1 1 calc R U . . .
C225 C 0.7330(4) 0.6617(3) 0.5573(3) 0.0436(11) Uani 1 1 d . . . . .
C226 C 0.6379(4) 0.6255(3) 0.6077(3) 0.0461(11) Uani 1 1 d . . . . .
C307 C 0.8201(13) 0.6338(7) 0.7982(10) 0.065(3) Uani 0.57(3) 1 d D U P A 2
H30A H 0.888735 0.616332 0.814950 0.078 Uiso 0.57(3) 1 calc R U P A 2
H30B H 0.815592 0.593184 0.762213 0.078 Uiso 0.57(3) 1 calc R U P A 2
C308 C 0.7286(10) 0.6397(8) 0.8667(8) 0.055(3) Uani 0.57(3) 1 d D U P A 2
H30C H 0.730786 0.585129 0.898168 0.066 Uiso 0.57(3) 1 calc R U P A 2
H30D H 0.733867 0.681898 0.900802 0.066 Uiso 0.57(3) 1 calc R U P A 2
C209 C 0.5379(12) 0.6279(12) 0.8815(11) 0.076(4) Uani 0.45(3) 1 d D U P A 1
H20M H 0.537411 0.615231 0.938508 0.091 Uiso 0.45(3) 1 calc R U P A 1
H20N H 0.544170 0.574277 0.858473 0.091 Uiso 0.45(3) 1 calc R U P A 1
C309 C 0.5337(10) 0.6721(10) 0.9011(7) 0.065(3) Uani 0.55(3) 1 d D U P A 2
H30E H 0.528565 0.722827 0.928477 0.078 Uiso 0.55(3) 1 calc R U P A 2
H30F H 0.537439 0.623797 0.940962 0.078 Uiso 0.55(3) 1 calc R U P A 2
C207 C 0.8144(18) 0.6551(14) 0.8289(13) 0.078(5) Uani 0.43(3) 1 d D U P A 1
H20O H 0.804425 0.684324 0.877403 0.094 Uiso 0.43(3) 1 calc R U P A 1
H20P H 0.884992 0.616542 0.820346 0.094 Uiso 0.43(3) 1 calc R U P A 1
C208 C 0.7262(15) 0.6068(13) 0.8393(13) 0.075(5) Uani 0.43(3) 1 d D U P A 1
H20Q H 0.740974 0.572060 0.793682 0.090 Uiso 0.43(3) 1 calc R U P A 1
H20R H 0.722273 0.569195 0.888450 0.090 Uiso 0.43(3) 1 calc R U P A 1
Cl1 Cl 0.12992(9) 0.56727(7) 0.68739(7) 0.0471(3) Uani 1 1 d . . . . .
O1 O 0.1904(4) 0.4945(3) 0.6495(3) 0.0726(12) Uani 1 1 d . . . . .
O2 O 0.0559(4) 0.6108(3) 0.6433(3) 0.0692(11) Uani 1 1 d . . . . .
O3 O 0.0734(6) 0.5444(5) 0.7651(3) 0.126(3) Uani 1 1 d . . . . .
O4 O 0.2005(5) 0.6200(3) 0.6916(5) 0.113(2) Uani 1 1 d . . . . .
Cl2 Cl 0.89128(9) 0.02068(8) 0.37433(8) 0.0528(3) Uani 1 1 d . . . . .
O5 O 0.9887(4) 0.0094(3) 0.3990(4) 0.0868(16) Uani 1 1 d . . . . .
O6 O 0.9012(6) 0.0656(6) 0.2987(4) 0.145(3) Uani 1 1 d . . . . .
O7 O 0.8627(4) -0.0559(3) 0.3700(4) 0.0927(18) Uani 1 1 d . . . . .
O8 O 0.8058(4) 0.0690(3) 0.4287(3) 0.0763(13) Uani 1 1 d . . . . .
O1S O -0.1209(8) 0.6971(7) 1.0068(5) 0.156(3) Uani 1 1 d . U . . .
C1S C -0.0295(10) 0.6734(10) 0.9727(7) 0.144(5) Uani 1 1 d . U . . .
H1S H -0.006663 0.703534 0.923141 0.172 Uiso 1 1 calc R U . . .
N1S N 0.0506(6) 0.6086(6) 0.9927(4) 0.111(3) Uani 1 1 d D U . . .
C3S C 0.1542(11) 0.5782(11) 0.9353(8) 0.176(6) Uani 1 1 d D U . . .
H3SA H 0.158232 0.612508 0.884867 0.264 Uiso 1 1 calc R U . . .
H3SB H 0.157686 0.519778 0.926102 0.264 Uiso 1 1 calc R U . . .
H3SC H 0.214764 0.582385 0.957119 0.264 Uiso 1 1 calc R U . . .
C2S C 0.0304(8) 0.5684(6) 1.0736(5) 0.100(3) Uani 1 1 d D U . . .
H2SA H -0.038395 0.596701 1.105381 0.150 Uiso 1 1 calc R U . . .
H2SB H 0.088900 0.572252 1.097880 0.150 Uiso 1 1 calc R U . . .
H2SC H 0.027305 0.509509 1.071609 0.150 Uiso 1 1 calc R U . . .
O2S O 0.0557(7) 0.7530(5) 0.1803(5) 0.125(2) Uani 1 1 d . U . . .
C4S C 0.1028(11) 0.7794(8) 0.1136(6) 0.138(4) Uani 1 1 d D U . . .
H4S H 0.168088 0.741564 0.094837 0.165 Uiso 1 1 calc R U . . .
N2S N 0.0930(6) 0.8392(6) 0.0628(4) 0.104(2) Uani 1 1 d D U . . .
C5S C 0.183(2) 0.812(2) -0.0064(13) 0.132(4) Uani 0.372(15) 1 d D U P B 1
H5SA H 0.229027 0.854253 -0.022654 0.198 Uiso 0.372(15) 1 calc R U P B 1
H5SB H 0.153351 0.804460 -0.050670 0.198 Uiso 0.372(15) 1 calc R U P B 1
H5SC H 0.225842 0.758643 0.008723 0.198 Uiso 0.372(15) 1 calc R U P B 1
C6S C 0.053(3) 0.9279(11) 0.0674(16) 0.132(4) Uani 0.372(15) 1 d D U P B 1
H6SA H 0.013967 0.939308 0.122148 0.198 Uiso 0.372(15) 1 calc R U P B 1
H6SB H 0.004529 0.946864 0.031879 0.198 Uiso 0.372(15) 1 calc R U P B 1
H6SC H 0.114103 0.957794 0.051194 0.198 Uiso 0.372(15) 1 calc R U P B 1
C5SA C 0.1661(14) 0.8698(16) -0.0045(9) 0.132(4) Uani 0.628(15) 1 d D U P B 2
H5SD H 0.177186 0.924705 0.004980 0.198 Uiso 0.628(15) 1 calc R U P B 2
H5SE H 0.136344 0.875012 -0.051334 0.198 Uiso 0.628(15) 1 calc R U P B 2
H5SF H 0.235283 0.830816 -0.013746 0.198 Uiso 0.628(15) 1 calc R U P B 2
C6SA C -0.0146(13) 0.8946(13) 0.0864(10) 0.132(4) Uani 0.628(15) 1 d D U P B 2
H6SD H -0.020759 0.941159 0.045897 0.198 Uiso 0.628(15) 1 calc R U P B 2
H6SE H -0.071779 0.862472 0.091201 0.198 Uiso 0.628(15) 1 calc R U P B 2
H6SF H -0.021871 0.916683 0.137669 0.198 Uiso 0.628(15) 1 calc R U P B 2


_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 O11 2.556(3) . ?
La1 O12 2.663(3) . ?
La1 O13 2.709(4) . ?
La1 O14 2.646(3) . ?
La1 O15 2.432(3) . ?
La1 O17 2.452(3) . ?
La1 N11 2.819(4) . ?
La1 N12 2.784(4) . ?
La1 N13 2.732(4) . ?
La1 N14 2.712(4) . ?
O11 C102 1.452(5) . ?
O11 C103 1.434(6) . ?
O12 C106 1.433(6) . ?
O12 C107 1.431(6) . ?
O13 C108 1.442(6) . ?
O13 C109 1.440(6) . ?
O14 C110 1.440(8) . ?
O14 C111 1.448(7) . ?
O15 C119 1.273(6) . ?
O16 C119 1.228(5) . ?
O17 C126 1.274(7) . ?
O18 C126 1.245(7) . ?
N11 C101 1.478(6) . ?
N11 C112 1.459(7) . ?
N11 C113 1.486(7) . ?
N12 C104 1.478(6) . ?
N12 C105 1.479(5) . ?
N12 C120 1.480(5) . ?
N13 C114 1.332(6) . ?
N13 C118 1.351(6) . ?
N14 C121 1.343(6) . ?
N14 C125 1.342(6) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.519(7) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.532(6) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.499(7) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.487(7) . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C109 C110 1.491(9) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.525(8) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.505(7) . ?
C114 C115 1.384(7) . ?
C115 H115 0.9500 . ?
C115 C116 1.375(7) . ?
C116 H116 0.9500 . ?
C116 C117 1.385(7) . ?
C117 H117 0.9500 . ?
C117 C118 1.370(7) . ?
C118 C119 1.524(6) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C121 1.496(7) . ?
C121 C122 1.391(6) . ?
C122 H122 0.9500 . ?
C122 C123 1.384(8) . ?
C123 H123 0.9500 . ?
C123 C124 1.376(9) . ?
C124 H124 0.9500 . ?
C124 C125 1.392(7) . ?
C125 C126 1.496(8) . ?
La2 O21 2.585(3) . ?
La2 O22 2.645(4) . ?
La2 O23 2.653(4) . ?
La2 O24 2.693(4) . ?
La2 O25 2.462(3) . ?
La2 O27 2.441(3) . ?
La2 N21 2.808(4) . ?
La2 N22 2.790(4) . ?
La2 N23 2.726(3) . ?
La2 N24 2.695(4) . ?
O21 C202 1.439(6) . ?
O21 C203 1.451(6) . ?
O22 C206 1.415(8) . ?
O22 C307 1.429(11) . ?
O22 C207 1.471(15) . ?
O23 C308 1.434(11) . ?
O23 C209 1.382(15) . ?
O23 C309 1.359(13) . ?
O23 C208 1.402(14) . ?
O24 C210 1.404(8) . ?
O24 C211 1.426(7) . ?
O25 C219 1.268(5) . ?
O26 C219 1.239(5) . ?
O27 C226 1.277(6) . ?
O28 C226 1.233(6) . ?
N21 C201 1.471(6) . ?
N21 C212 1.483(6) . ?
N21 C213 1.490(6) . ?
N22 C204 1.493(7) . ?
N22 C205 1.475(7) . ?
N22 C220 1.473(6) . ?
N23 C214 1.343(6) . ?
N23 C218 1.344(6) . ?
N24 C221 1.339(7) . ?
N24 C225 1.355(6) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.509(8) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.488(9) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C205 C206 1.515(10) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C210 H21C 0.9900 . ?
C210 H21D 0.9900 . ?
C210 C209 1.423(16) . ?
C210 C309 1.416(14) . ?
C211 H21E 0.9900 . ?
C211 H21F 0.9900 . ?
C211 C212 1.516(8) . ?
C212 H21G 0.9900 . ?
C212 H21H 0.9900 . ?
C213 H21I 0.9900 . ?
C213 H21J 0.9900 . ?
C213 C214 1.503(6) . ?
C214 C215 1.393(6) . ?
C215 H215 0.9500 . ?
C215 C216 1.370(8) . ?
C216 H216 0.9500 . ?
C216 C217 1.389(8) . ?
C217 H217 0.9500 . ?
C217 C218 1.383(6) . ?
C218 C219 1.508(7) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C220 C221 1.500(7) . ?
C221 C222 1.384(7) . ?
C222 H222 0.9500 . ?
C222 C223 1.388(8) . ?
C223 H223 0.9500 . ?
C223 C224 1.381(8) . ?
C224 H224 0.9500 . ?
C224 C225 1.380(7) . ?
C225 C226 1.507(8) . ?
C307 H30A 0.9900 . ?
C307 H30B 0.9900 . ?
C307 C308 1.45(3) . ?
C308 H30C 0.9900 . ?
C308 H30D 0.9900 . ?
C209 H20M 0.9900 . ?
C209 H20N 0.9900 . ?
C309 H30E 0.9900 . ?
C309 H30F 0.9900 . ?
C207 H20O 0.9900 . ?
C207 H20P 0.9900 . ?
C207 C208 1.49(4) . ?
C208 H20Q 0.9900 . ?
C208 H20R 0.9900 . ?
Cl1 O1 1.419(4) . ?
Cl1 O2 1.415(4) . ?
Cl1 O3 1.412(6) . ?
Cl1 O4 1.408(5) . ?
Cl2 O5 1.416(5) . ?
Cl2 O6 1.419(7) . ?
Cl2 O7 1.396(5) . ?
Cl2 O8 1.428(5) . ?
O1S C1S 1.194(14) . ?
C1S H1S 0.9500 . ?
C1S N1S 1.408(14) . ?
N1S C3S 1.490(12) . ?
N1S C2S 1.465(10) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
O2S C4S 1.239(12) . ?
C4S H4S 0.9500 . ?
C4S N2S 1.248(13) . ?
N2S C5S 1.488(16) . ?
N2S C6S 1.443(16) . ?
N2S C5SA 1.418(13) . ?
N2S C6SA 1.493(14) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C5SA H5SD 0.9800 . ?
C5SA H5SE 0.9800 . ?
C5SA H5SF 0.9800 . ?
C6SA H6SD 0.9800 . ?
C6SA H6SE 0.9800 . ?
C6SA H6SF 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 La1 O12 118.86(10) . . ?
O11 La1 O13 169.59(10) . . ?
O11 La1 O14 121.11(11) . . ?
O11 La1 N11 59.07(11) . . ?
O11 La1 N12 60.47(10) . . ?
O11 La1 N13 72.14(10) . . ?
O11 La1 N14 73.94(10) . . ?
O12 La1 O13 59.57(10) . . ?
O12 La1 N11 171.53(10) . . ?
O12 La1 N12 60.19(10) . . ?
O12 La1 N13 128.06(10) . . ?
O12 La1 N14 66.29(10) . . ?
O13 La1 N11 120.75(12) . . ?
O13 La1 N12 119.67(10) . . ?
O13 La1 N13 117.42(11) . . ?
O13 La1 N14 96.81(11) . . ?
O14 La1 O12 119.92(10) . . ?
O14 La1 O13 62.17(11) . . ?
O14 La1 N11 63.33(12) . . ?
O14 La1 N12 163.37(11) . . ?
O14 La1 N13 69.86(12) . . ?
O14 La1 N14 135.11(12) . . ?
O15 La1 O11 113.91(10) . . ?
O15 La1 O12 68.57(10) . . ?
O15 La1 O13 75.68(11) . . ?
O15 La1 O14 84.49(11) . . ?
O15 La1 O17 144.97(12) . . ?
O15 La1 N11 119.90(11) . . ?
O15 La1 N12 80.33(10) . . ?
O15 La1 N13 61.61(11) . . ?
O15 La1 N14 130.99(11) . . ?
O17 La1 O11 100.91(11) . . ?
O17 La1 O12 98.60(11) . . ?
O17 La1 O13 69.94(11) . . ?
O17 La1 O14 73.88(12) . . ?
O17 La1 N11 74.42(12) . . ?
O17 La1 N12 122.71(11) . . ?
O17 La1 N13 130.77(12) . . ?
O17 La1 N14 61.43(12) . . ?
N12 La1 N11 119.28(12) . . ?
N13 La1 N11 60.07(11) . . ?
N13 La1 N12 96.72(11) . . ?
N14 La1 N11 105.69(11) . . ?
N14 La1 N12 61.35(11) . . ?
N14 La1 N13 145.68(11) . . ?
C102 O11 La1 123.7(3) . . ?
C103 O11 La1 124.6(2) . . ?
C103 O11 C102 111.7(3) . . ?
C106 O12 La1 124.5(3) . . ?
C107 O12 La1 118.3(3) . . ?
C107 O12 C106 116.5(4) . . ?
C108 O13 La1 120.1(3) . . ?
C109 O13 La1 113.0(3) . . ?
C109 O13 C108 110.9(4) . . ?
C110 O14 La1 118.2(3) . . ?
C110 O14 C111 113.5(4) . . ?
C111 O14 La1 119.7(3) . . ?
C119 O15 La1 128.8(3) . . ?
C126 O17 La1 128.3(4) . . ?
C101 N11 La1 100.1(3) . . ?
C101 N11 C113 110.2(4) . . ?
C112 N11 La1 105.5(3) . . ?
C112 N11 C101 111.6(4) . . ?
C112 N11 C113 110.8(4) . . ?
C113 N11 La1 118.1(3) . . ?
C104 N12 La1 101.6(3) . . ?
C104 N12 C105 110.5(3) . . ?
C104 N12 C120 110.6(3) . . ?
C105 N12 La1 106.5(3) . . ?
C105 N12 C120 109.9(3) . . ?
C120 N12 La1 117.4(3) . . ?
C114 N13 La1 125.8(3) . . ?
C114 N13 C118 118.0(4) . . ?
C118 N13 La1 116.0(3) . . ?
C121 N14 La1 123.5(3) . . ?
C125 N14 La1 116.7(3) . . ?
C125 N14 C121 118.6(4) . . ?
N11 C101 H10A 109.3 . . ?
N11 C101 H10B 109.3 . . ?
N11 C101 C102 111.4(4) . . ?
H10A C101 H10B 108.0 . . ?
C102 C101 H10A 109.3 . . ?
C102 C101 H10B 109.3 . . ?
O11 C102 C101 107.0(4) . . ?
O11 C102 H10C 110.3 . . ?
O11 C102 H10D 110.3 . . ?
C101 C102 H10C 110.3 . . ?
C101 C102 H10D 110.3 . . ?
H10C C102 H10D 108.6 . . ?
O11 C103 H10E 110.3 . . ?
O11 C103 H10F 110.3 . . ?
O11 C103 C104 107.3(4) . . ?
H10E C103 H10F 108.5 . . ?
C104 C103 H10E 110.3 . . ?
C104 C103 H10F 110.3 . . ?
N12 C104 C103 111.4(4) . . ?
N12 C104 H10G 109.4 . . ?
N12 C104 H10H 109.4 . . ?
C103 C104 H10G 109.4 . . ?
C103 C104 H10H 109.4 . . ?
H10G C104 H10H 108.0 . . ?
N12 C105 H10I 109.5 . . ?
N12 C105 H10J 109.5 . . ?
N12 C105 C106 110.7(4) . . ?
H10I C105 H10J 108.1 . . ?
C106 C105 H10I 109.5 . . ?
C106 C105 H10J 109.5 . . ?
O12 C106 C105 107.3(4) . . ?
O12 C106 H10K 110.3 . . ?
O12 C106 H10L 110.3 . . ?
C105 C106 H10K 110.3 . . ?
C105 C106 H10L 110.3 . . ?
H10K C106 H10L 108.5 . . ?
O12 C107 H10M 110.3 . . ?
O12 C107 H10N 110.3 . . ?
O12 C107 C108 106.9(4) . . ?
H10M C107 H10N 108.6 . . ?
C108 C107 H10M 110.3 . . ?
C108 C107 H10N 110.3 . . ?
O13 C108 C107 107.6(4) . . ?
O13 C108 H10O 110.2 . . ?
O13 C108 H10P 110.2 . . ?
C107 C108 H10O 110.2 . . ?
C107 C108 H10P 110.2 . . ?
H10O C108 H10P 108.5 . . ?
O13 C109 H10Q 110.1 . . ?
O13 C109 H10R 110.1 . . ?
O13 C109 C110 108.0(5) . . ?
H10Q C109 H10R 108.4 . . ?
C110 C109 H10Q 110.1 . . ?
C110 C109 H10R 110.1 . . ?
O14 C110 C109 108.5(5) . . ?
O14 C110 H11A 110.0 . . ?
O14 C110 H11B 110.0 . . ?
C109 C110 H11A 110.0 . . ?
C109 C110 H11B 110.0 . . ?
H11A C110 H11B 108.4 . . ?
O14 C111 H11C 109.8 . . ?
O14 C111 H11D 109.8 . . ?
O14 C111 C112 109.2(4) . . ?
H11C C111 H11D 108.3 . . ?
C112 C111 H11C 109.8 . . ?
C112 C111 H11D 109.8 . . ?
N11 C112 C111 110.3(5) . . ?
N11 C112 H11E 109.6 . . ?
N11 C112 H11F 109.6 . . ?
C111 C112 H11E 109.6 . . ?
C111 C112 H11F 109.6 . . ?
H11E C112 H11F 108.1 . . ?
N11 C113 H11G 108.6 . . ?
N11 C113 H11H 108.6 . . ?
N11 C113 C114 114.9(4) . . ?
H11G C113 H11H 107.5 . . ?
C114 C113 H11G 108.6 . . ?
C114 C113 H11H 108.6 . . ?
N13 C114 C113 118.4(4) . . ?
N13 C114 C115 122.1(4) . . ?
C115 C114 C113 119.5(5) . . ?
C114 C115 H115 120.3 . . ?
C116 C115 C114 119.4(5) . . ?
C116 C115 H115 120.3 . . ?
C115 C116 H116 120.5 . . ?
C115 C116 C117 119.0(5) . . ?
C117 C116 H116 120.5 . . ?
C116 C117 H117 120.8 . . ?
C118 C117 C116 118.3(4) . . ?
C118 C117 H117 120.8 . . ?
N13 C118 C117 123.1(4) . . ?
N13 C118 C119 115.2(4) . . ?
C117 C118 C119 121.7(4) . . ?
O15 C119 C118 115.8(4) . . ?
O16 C119 O15 126.5(4) . . ?
O16 C119 C118 117.7(4) . . ?
N12 C120 H12A 108.7 . . ?
N12 C120 H12B 108.7 . . ?
N12 C120 C121 114.3(4) . . ?
H12A C120 H12B 107.6 . . ?
C121 C120 H12A 108.7 . . ?
C121 C120 H12B 108.7 . . ?
N14 C121 C120 117.9(4) . . ?
N14 C121 C122 121.9(5) . . ?
C122 C121 C120 120.0(5) . . ?
C121 C122 H122 120.4 . . ?
C123 C122 C121 119.2(5) . . ?
C123 C122 H122 120.4 . . ?
C122 C123 H123 120.5 . . ?
C124 C123 C122 119.0(5) . . ?
C124 C123 H123 120.5 . . ?
C123 C124 H124 120.5 . . ?
C123 C124 C125 119.0(5) . . ?
C125 C124 H124 120.5 . . ?
N14 C125 C124 122.3(5) . . ?
N14 C125 C126 114.7(4) . . ?
C124 C125 C126 123.0(5) . . ?
O17 C126 C125 117.0(4) . . ?
O18 C126 O17 125.1(6) . . ?
O18 C126 C125 117.9(5) . . ?
O21 La2 O22 117.51(13) . . ?
O21 La2 O23 175.43(11) . . ?
O21 La2 O24 119.43(11) . . ?
O21 La2 N21 59.02(11) . . ?
O21 La2 N22 61.92(12) . . ?
O21 La2 N23 79.11(10) . . ?
O21 La2 N24 67.13(11) . . ?
O22 La2 O23 62.13(15) . . ?
O22 La2 O24 123.05(13) . . ?
O22 La2 N21 170.58(12) . . ?
O22 La2 N22 57.53(14) . . ?
O22 La2 N23 127.62(12) . . ?
O22 La2 N24 71.90(13) . . ?
O23 La2 O24 61.06(13) . . ?
O23 La2 N21 120.53(13) . . ?
O23 La2 N22 118.76(14) . . ?
O23 La2 N23 104.79(12) . . ?
O23 La2 N24 108.94(13) . . ?
O24 La2 N21 61.04(11) . . ?
O24 La2 N22 167.16(11) . . ?
O24 La2 N23 65.77(10) . . ?
O24 La2 N24 131.48(11) . . ?
O25 La2 O21 114.92(11) . . ?
O25 La2 O22 67.37(12) . . ?
O25 La2 O23 69.40(12) . . ?
O25 La2 O24 89.50(12) . . ?
O25 La2 N21 121.98(11) . . ?
O25 La2 N22 78.99(13) . . ?
O25 La2 N23 60.93(11) . . ?
O25 La2 N24 134.03(13) . . ?
O27 La2 O21 102.27(12) . . ?
O27 La2 O22 97.16(13) . . ?
O27 La2 O23 73.46(13) . . ?
O27 La2 O24 70.39(12) . . ?
O27 La2 O25 142.79(13) . . ?
O27 La2 N21 75.89(12) . . ?
O27 La2 N22 122.38(12) . . ?
O27 La2 N23 129.31(12) . . ?
O27 La2 N24 61.65(13) . . ?
N22 La2 N21 120.71(12) . . ?
N23 La2 N21 61.46(11) . . ?
N23 La2 N22 103.19(11) . . ?
N24 La2 N21 98.99(12) . . ?
N24 La2 N22 61.34(12) . . ?
N24 La2 N23 146.24(11) . . ?
C202 O21 La2 125.1(3) . . ?
C202 O21 C203 109.5(4) . . ?
C203 O21 La2 124.2(3) . . ?
C206 O22 La2 122.9(4) . . ?
C206 O22 C307 119.1(8) . . ?
C206 O22 C207 102.6(13) . . ?
C307 O22 La2 114.7(7) . . ?
C207 O22 La2 118.6(10) . . ?
C308 O23 La2 114.6(5) . . ?
C209 O23 La2 122.0(6) . . ?
C209 O23 C208 114.3(12) . . ?
C309 O23 La2 112.6(6) . . ?
C309 O23 C308 119.7(8) . . ?
C208 O23 La2 115.0(8) . . ?
C210 O24 La2 119.1(4) . . ?
C210 O24 C211 115.8(5) . . ?
C211 O24 La2 123.5(3) . . ?
C219 O25 La2 130.0(3) . . ?
C226 O27 La2 127.0(3) . . ?
C201 N21 La2 104.4(3) . . ?
C201 N21 C212 108.5(4) . . ?
C201 N21 C213 109.8(4) . . ?
C212 N21 La2 108.7(3) . . ?
C212 N21 C213 110.2(4) . . ?
C213 N21 La2 115.0(3) . . ?
C204 N22 La2 102.7(3) . . ?
C205 N22 La2 105.9(3) . . ?
C205 N22 C204 109.3(4) . . ?
C220 N22 La2 116.9(3) . . ?
C220 N22 C204 111.1(4) . . ?
C220 N22 C205 110.4(4) . . ?
C214 N23 La2 123.1(3) . . ?
C214 N23 C218 118.3(4) . . ?
C218 N23 La2 117.4(3) . . ?
C221 N24 La2 123.8(3) . . ?
C221 N24 C225 118.7(4) . . ?
C225 N24 La2 115.3(3) . . ?
N21 C201 H20A 109.1 . . ?
N21 C201 H20B 109.1 . . ?
N21 C201 C202 112.5(4) . . ?
H20A C201 H20B 107.8 . . ?
C202 C201 H20A 109.1 . . ?
C202 C201 H20B 109.1 . . ?
O21 C202 C201 108.2(4) . . ?
O21 C202 H20C 110.1 . . ?
O21 C202 H20D 110.1 . . ?
C201 C202 H20C 110.1 . . ?
C201 C202 H20D 110.1 . . ?
H20C C202 H20D 108.4 . . ?
O21 C203 H20E 110.4 . . ?
O21 C203 H20F 110.4 . . ?
O21 C203 C204 106.5(5) . . ?
H20E C203 H20F 108.6 . . ?
C204 C203 H20E 110.4 . . ?
C204 C203 H20F 110.4 . . ?
N22 C204 H20G 109.3 . . ?
N22 C204 H20H 109.3 . . ?
C203 C204 N22 111.5(4) . . ?
C203 C204 H20G 109.3 . . ?
C203 C204 H20H 109.3 . . ?
H20G C204 H20H 108.0 . . ?
N22 C205 H20I 109.4 . . ?
N22 C205 H20J 109.4 . . ?
N22 C205 C206 111.1(5) . . ?
H20I C205 H20J 108.0 . . ?
C206 C205 H20I 109.4 . . ?
C206 C205 H20J 109.4 . . ?
O22 C206 C205 109.5(5) . . ?
O22 C206 H20K 109.8 . . ?
O22 C206 H20L 109.8 . . ?
C205 C206 H20K 109.8 . . ?
C205 C206 H20L 109.8 . . ?
H20K C206 H20L 108.2 . . ?
O24 C210 H21A 107.9 . . ?
O24 C210 H21B 107.9 . . ?
O24 C210 H21C 109.6 . . ?
O24 C210 H21D 109.6 . . ?
O24 C210 C209 117.5(9) . . ?
O24 C210 C309 110.3(7) . . ?
H21A C210 H21B 107.2 . . ?
H21C C210 H21D 108.1 . . ?
C209 C210 H21A 107.9 . . ?
C209 C210 H21B 107.9 . . ?
C309 C210 H21C 109.6 . . ?
C309 C210 H21D 109.6 . . ?
O24 C211 H21E 109.8 . . ?
O24 C211 H21F 109.8 . . ?
O24 C211 C212 109.3(4) . . ?
H21E C211 H21F 108.3 . . ?
C212 C211 H21E 109.8 . . ?
C212 C211 H21F 109.8 . . ?
N21 C212 C211 111.2(4) . . ?
N21 C212 H21G 109.4 . . ?
N21 C212 H21H 109.4 . . ?
C211 C212 H21G 109.4 . . ?
C211 C212 H21H 109.4 . . ?
H21G C212 H21H 108.0 . . ?
N21 C213 H21I 108.8 . . ?
N21 C213 H21J 108.8 . . ?
N21 C213 C214 113.7(4) . . ?
H21I C213 H21J 107.7 . . ?
C214 C213 H21I 108.8 . . ?
C214 C213 H21J 108.8 . . ?
N23 C214 C213 117.5(4) . . ?
N23 C214 C215 121.7(4) . . ?
C215 C214 C213 120.7(4) . . ?
C214 C215 H215 120.3 . . ?
C216 C215 C214 119.3(5) . . ?
C216 C215 H215 120.3 . . ?
C215 C216 H216 120.3 . . ?
C215 C216 C217 119.5(5) . . ?
C217 C216 H216 120.3 . . ?
C216 C217 H217 121.0 . . ?
C218 C217 C216 118.0(5) . . ?
C218 C217 H217 121.0 . . ?
N23 C218 C217 123.1(4) . . ?
N23 C218 C219 115.1(4) . . ?
C217 C218 C219 121.8(4) . . ?
O25 C219 C218 115.9(4) . . ?
O26 C219 O25 124.5(4) . . ?
O26 C219 C218 119.6(4) . . ?
N22 C220 H22A 108.6 . . ?
N22 C220 H22B 108.6 . . ?
N22 C220 C221 114.6(4) . . ?
H22A C220 H22B 107.6 . . ?
C221 C220 H22A 108.6 . . ?
C221 C220 H22B 108.6 . . ?
N24 C221 C220 116.8(4) . . ?
N24 C221 C222 121.4(5) . . ?
C222 C221 C220 121.7(5) . . ?
C221 C222 H222 120.0 . . ?
C221 C222 C223 120.0(5) . . ?
C223 C222 H222 120.0 . . ?
C222 C223 H223 120.8 . . ?
C224 C223 C222 118.5(5) . . ?
C224 C223 H223 120.8 . . ?
C223 C224 H224 120.5 . . ?
C225 C224 C223 118.9(5) . . ?
C225 C224 H224 120.5 . . ?
N24 C225 C224 122.5(5) . . ?
N24 C225 C226 115.3(4) . . ?
C224 C225 C226 122.2(4) . . ?
O27 C226 C225 115.7(4) . . ?
O28 C226 O27 126.0(5) . . ?
O28 C226 C225 118.4(5) . . ?
O22 C307 H30A 110.8 . . ?
O22 C307 H30B 110.8 . . ?
O22 C307 C308 104.6(12) . . ?
H30A C307 H30B 108.9 . . ?
C308 C307 H30A 110.8 . . ?
C308 C307 H30B 110.8 . . ?
O23 C308 C307 112.0(11) . . ?
O23 C308 H30C 109.2 . . ?
O23 C308 H30D 109.2 . . ?
C307 C308 H30C 109.2 . . ?
C307 C308 H30D 109.2 . . ?
H30C C308 H30D 107.9 . . ?
O23 C209 C210 114.8(11) . . ?
O23 C209 H20M 108.6 . . ?
O23 C209 H20N 108.6 . . ?
C210 C209 H20M 108.6 . . ?
C210 C209 H20N 108.6 . . ?
H20M C209 H20N 107.5 . . ?
O23 C309 C210 116.8(9) . . ?
O23 C309 H30E 108.1 . . ?
O23 C309 H30F 108.1 . . ?
C210 C309 H30E 108.1 . . ?
C210 C309 H30F 108.1 . . ?
H30E C309 H30F 107.3 . . ?
O22 C207 H20O 109.8 . . ?
O22 C207 H20P 109.8 . . ?
O22 C207 C208 109.3(19) . . ?
H20O C207 H20P 108.3 . . ?
C208 C207 H20O 109.8 . . ?
C208 C207 H20P 109.8 . . ?
O23 C208 C207 109.3(18) . . ?
O23 C208 H20Q 109.8 . . ?
O23 C208 H20R 109.8 . . ?
C207 C208 H20Q 109.8 . . ?
C207 C208 H20R 109.8 . . ?
H20Q C208 H20R 108.3 . . ?
O2 Cl1 O1 110.0(3) . . ?
O3 Cl1 O1 109.6(4) . . ?
O3 Cl1 O2 109.6(4) . . ?
O4 Cl1 O1 109.4(3) . . ?
O4 Cl1 O2 108.9(3) . . ?
O4 Cl1 O3 109.3(5) . . ?
O5 Cl2 O6 110.6(4) . . ?
O5 Cl2 O8 110.1(3) . . ?
O6 Cl2 O8 106.9(5) . . ?
O7 Cl2 O5 111.3(3) . . ?
O7 Cl2 O6 108.9(5) . . ?
O7 Cl2 O8 108.9(3) . . ?
O1S C1S H1S 114.3 . . ?
O1S C1S N1S 131.5(11) . . ?
N1S C1S H1S 114.3 . . ?
C1S N1S C3S 123.1(10) . . ?
C1S N1S C2S 118.5(8) . . ?
C2S N1S C3S 118.4(10) . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O2S C4S H4S 109.5 . . ?
O2S C4S N2S 140.9(13) . . ?
N2S C4S H4S 109.5 . . ?
C4S N2S C5S 102.5(15) . . ?
C4S N2S C6S 133.8(14) . . ?
C4S N2S C5SA 133.3(12) . . ?
C4S N2S C6SA 110.7(10) . . ?
C6S N2S C5S 117.4(17) . . ?
C5SA N2S C6SA 115.4(12) . . ?
N2S C5S H5SA 109.5 . . ?
N2S C5S H5SB 109.5 . . ?
N2S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
N2S C6S H6SA 109.5 . . ?
N2S C6S H6SB 109.5 . . ?
N2S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
N2S C5SA H5SD 109.5 . . ?
N2S C5SA H5SE 109.5 . . ?
N2S C5SA H5SF 109.5 . . ?
H5SD C5SA H5SE 109.5 . . ?
H5SD C5SA H5SF 109.5 . . ?
H5SE C5SA H5SF 109.5 . . ?
N2S C6SA H6SD 109.5 . . ?
N2S C6SA H6SE 109.5 . . ?
N2S C6SA H6SF 109.5 . . ?
H6SD C6SA H6SE 109.5 . . ?
H6SD C6SA H6SF 109.5 . . ?
H6SE C6SA H6SF 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O11 C102 C101 -12.4(5) . . . . ?
La1 O11 C103 C104 -4.5(5) . . . . ?
La1 O12 C106 C105 -15.5(4) . . . . ?
La1 O12 C107 C108 53.7(4) . . . . ?
La1 O13 C108 C107 36.8(5) . . . . ?
La1 O13 C109 C110 -52.3(6) . . . . ?
La1 O14 C110 C109 -41.0(6) . . . . ?
La1 O14 C111 C112 -30.2(7) . . . . ?
La1 O15 C119 O16 161.0(4) . . . . ?
La1 O15 C119 C118 -18.6(6) . . . . ?
La1 O17 C126 O18 178.6(5) . . . . ?
La1 O17 C126 C125 -0.9(7) . . . . ?
La1 N11 C101 C102 64.9(4) . . . . ?
La1 N11 C112 C111 -58.6(5) . . . . ?
La1 N11 C113 C114 18.7(6) . . . . ?
La1 N12 C104 C103 63.6(4) . . . . ?
La1 N12 C105 C106 -62.5(4) . . . . ?
La1 N12 C120 C121 22.8(5) . . . . ?
La1 N13 C114 C113 -2.8(7) . . . . ?
La1 N13 C114 C115 177.6(4) . . . . ?
La1 N13 C118 C117 -175.2(3) . . . . ?
La1 N13 C118 C119 5.6(5) . . . . ?
La1 N14 C121 C120 19.1(5) . . . . ?
La1 N14 C121 C122 -165.7(3) . . . . ?
La1 N14 C125 C124 167.2(3) . . . . ?
La1 N14 C125 C126 -15.5(5) . . . . ?
O11 C103 C104 N12 -43.4(5) . . . . ?
O12 C107 C108 O13 -55.9(5) . . . . ?
O13 C109 C110 O14 60.9(7) . . . . ?
O14 C111 C112 N11 61.6(7) . . . . ?
N11 C101 C102 O11 -40.2(5) . . . . ?
N11 C113 C114 N13 -11.0(7) . . . . ?
N11 C113 C114 C115 168.7(5) . . . . ?
N12 C105 C106 O12 52.5(5) . . . . ?
N12 C120 C121 N14 -27.4(6) . . . . ?
N12 C120 C121 C122 157.2(4) . . . . ?
N13 C114 C115 C116 -2.3(9) . . . . ?
N13 C118 C119 O15 6.3(6) . . . . ?
N13 C118 C119 O16 -173.4(4) . . . . ?
N14 C121 C122 C123 -1.3(7) . . . . ?
N14 C125 C126 O17 11.6(7) . . . . ?
N14 C125 C126 O18 -167.9(5) . . . . ?
C101 N11 C112 C111 -166.4(5) . . . . ?
C101 N11 C113 C114 132.8(5) . . . . ?
C102 O11 C103 C104 174.8(4) . . . . ?
C103 O11 C102 C101 168.2(4) . . . . ?
C104 N12 C105 C106 -172.0(4) . . . . ?
C104 N12 C120 C121 138.7(4) . . . . ?
C105 N12 C104 C103 176.2(4) . . . . ?
C105 N12 C120 C121 -99.0(4) . . . . ?
C106 O12 C107 C108 -135.7(4) . . . . ?
C107 O12 C106 C105 174.6(3) . . . . ?
C108 O13 C109 C110 169.4(5) . . . . ?
C109 O13 C108 C107 171.7(4) . . . . ?
C110 O14 C111 C112 117.2(6) . . . . ?
C111 O14 C110 C109 171.0(5) . . . . ?
C112 N11 C101 C102 176.2(4) . . . . ?
C112 N11 C113 C114 -103.2(5) . . . . ?
C113 N11 C101 C102 -60.2(5) . . . . ?
C113 N11 C112 C111 70.4(6) . . . . ?
C113 C114 C115 C116 178.0(5) . . . . ?
C114 N13 C118 C117 1.8(7) . . . . ?
C114 N13 C118 C119 -177.4(4) . . . . ?
C114 C115 C116 C117 1.1(8) . . . . ?
C115 C116 C117 C118 1.4(8) . . . . ?
C116 C117 C118 N13 -2.9(7) . . . . ?
C116 C117 C118 C119 176.2(4) . . . . ?
C117 C118 C119 O15 -172.9(4) . . . . ?
C117 C118 C119 O16 7.4(7) . . . . ?
C118 N13 C114 C113 -179.4(5) . . . . ?
C118 N13 C114 C115 0.9(7) . . . . ?
C120 N12 C104 C103 -61.8(5) . . . . ?
C120 N12 C105 C106 65.7(5) . . . . ?
C120 C121 C122 C123 173.9(4) . . . . ?
C121 N14 C125 C124 -0.6(6) . . . . ?
C121 N14 C125 C126 176.7(4) . . . . ?
C121 C122 C123 C124 0.7(7) . . . . ?
C122 C123 C124 C125 -0.1(7) . . . . ?
C123 C124 C125 N14 0.1(7) . . . . ?
C123 C124 C125 C126 -177.0(5) . . . . ?
C124 C125 C126 O17 -171.1(5) . . . . ?
C124 C125 C126 O18 9.4(8) . . . . ?
C125 N14 C121 C120 -174.0(4) . . . . ?
C125 N14 C121 C122 1.3(6) . . . . ?
La2 O21 C202 C201 9.9(5) . . . . ?
La2 O21 C203 C204 -16.7(5) . . . . ?
La2 O22 C206 C205 -17.7(7) . . . . ?
La2 O22 C307 C308 -54.9(13) . . . . ?
La2 O22 C207 C208 30(2) . . . . ?
La2 O23 C308 C307 -40.5(14) . . . . ?
La2 O23 C209 C210 -25(2) . . . . ?
La2 O23 C309 C210 52.2(13) . . . . ?
La2 O23 C208 C207 54(2) . . . . ?
La2 O24 C210 C209 -17.6(14) . . . . ?
La2 O24 C210 C309 18.7(11) . . . . ?
La2 O24 C211 C212 21.6(5) . . . . ?
La2 O25 C219 O26 -175.8(3) . . . . ?
La2 O25 C219 C218 5.6(6) . . . . ?
La2 O27 C226 O28 -158.0(4) . . . . ?
La2 O27 C226 C225 20.2(6) . . . . ?
La2 N21 C201 C202 -59.5(4) . . . . ?
La2 N21 C212 C211 56.5(5) . . . . ?
La2 N21 C213 C214 -32.6(5) . . . . ?
La2 N22 C204 C203 -63.7(5) . . . . ?
La2 N22 C205 C206 59.2(5) . . . . ?
La2 N22 C220 C221 22.4(6) . . . . ?
La2 N23 C214 C213 -18.8(5) . . . . ?
La2 N23 C214 C215 165.5(3) . . . . ?
La2 N23 C218 C217 -169.2(3) . . . . ?
La2 N23 C218 C219 8.8(4) . . . . ?
La2 N24 C221 C220 23.8(6) . . . . ?
La2 N24 C221 C222 -159.8(4) . . . . ?
La2 N24 C225 C224 163.0(4) . . . . ?
La2 N24 C225 C226 -15.8(5) . . . . ?
O21 C203 C204 N22 55.8(6) . . . . ?
O22 C307 C308 O23 62.3(16) . . . . ?
O22 C207 C208 O23 -54(3) . . . . ?
O24 C210 C209 O23 27(2) . . . . ?
O24 C210 C309 O23 -47.5(15) . . . . ?
O24 C211 C212 N21 -52.3(6) . . . . ?
N21 C201 C202 O21 36.8(5) . . . . ?
N21 C213 C214 N23 34.4(6) . . . . ?
N21 C213 C214 C215 -149.9(4) . . . . ?
N22 C205 C206 O22 -30.5(7) . . . . ?
N22 C220 C221 N24 -30.0(7) . . . . ?
N22 C220 C221 C222 153.6(5) . . . . ?
N23 C214 C215 C216 3.5(7) . . . . ?
N23 C218 C219 O25 -9.4(5) . . . . ?
N23 C218 C219 O26 171.9(4) . . . . ?
N24 C221 C222 C223 -2.2(7) . . . . ?
N24 C225 C226 O27 -0.2(6) . . . . ?
N24 C225 C226 O28 178.2(4) . . . . ?
C201 N21 C212 C211 169.4(4) . . . . ?
C201 N21 C213 C214 -149.9(4) . . . . ?
C202 O21 C203 C204 174.8(4) . . . . ?
C203 O21 C202 C201 178.3(4) . . . . ?
C204 N22 C205 C206 169.2(5) . . . . ?
C204 N22 C220 C221 -95.0(5) . . . . ?
C205 N22 C204 C203 -175.8(5) . . . . ?
C205 N22 C220 C221 143.5(5) . . . . ?
C206 O22 C307 C308 105.2(11) . . . . ?
C206 O22 C207 C208 169.1(18) . . . . ?
C210 O24 C211 C212 -143.6(6) . . . . ?
C211 O24 C210 C209 148.3(12) . . . . ?
C211 O24 C210 C309 -175.5(9) . . . . ?
C212 N21 C201 C202 -175.3(4) . . . . ?
C212 N21 C213 C214 90.7(5) . . . . ?
C213 N21 C201 C202 64.2(5) . . . . ?
C213 N21 C212 C211 -70.4(5) . . . . ?
C213 C214 C215 C216 -172.0(5) . . . . ?
C214 N23 C218 C217 -1.4(6) . . . . ?
C214 N23 C218 C219 176.6(4) . . . . ?
C214 C215 C216 C217 -2.5(8) . . . . ?
C215 C216 C217 C218 -0.3(8) . . . . ?
C216 C217 C218 N23 2.3(7) . . . . ?
C216 C217 C218 C219 -175.6(4) . . . . ?
C217 C218 C219 O25 168.7(4) . . . . ?
C217 C218 C219 O26 -10.1(6) . . . . ?
C218 N23 C214 C213 174.1(4) . . . . ?
C218 N23 C214 C215 -1.5(6) . . . . ?
C220 N22 C204 C203 62.1(6) . . . . ?
C220 N22 C205 C206 -68.3(6) . . . . ?
C220 C221 C222 C223 174.0(5) . . . . ?
C221 N24 C225 C224 -0.7(7) . . . . ?
C221 N24 C225 C226 -179.6(4) . . . . ?
C221 C222 C223 C224 0.1(7) . . . . ?
C222 C223 C224 C225 1.6(7) . . . . ?
C223 C224 C225 N24 -1.3(7) . . . . ?
C223 C224 C225 C226 177.5(4) . . . . ?
C224 C225 C226 O27 -179.0(4) . . . . ?
C224 C225 C226 O28 -0.7(7) . . . . ?
C225 N24 C221 C220 -173.9(4) . . . . ?
C225 N24 C221 C222 2.5(7) . . . . ?
C307 O22 C206 C205 -176.0(9) . . . . ?
C308 O23 C309 C210 -168.6(10) . . . . ?
C209 O23 C208 C207 -157.6(18) . . . . ?
C309 O23 C308 C307 -178.9(12) . . . . ?
C207 O22 C206 C205 -154.4(10) . . . . ?
C208 O23 C209 C210 -170.4(17) . . . . ?
O1S C1S N1S C3S 168.2(18) . . . . ?
O1S C1S N1S C2S -11(3) . . . . ?
O2S C4S N2S C5S -172(2) . . . . ?
O2S C4S N2S C6S 38(3) . . . . ?
O2S C4S N2S C5SA 164(2) . . . . ?
O2S C4S N2S C6SA -6(2) . . . . ?

_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 0.029 0.147 0.146 67.3 22.0 '2 H2O'
2 -0.029 0.853 0.854 67.3 20.5 '2 H2O'
3 0.500 0.500 0.000 31.6 14.5 '1 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.479
_oxdiff_exptl_absorpt_empirical_full_min 0.693

#---End

data_Lu-macrodipa
_audit_creation_date               2020-02-03
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number       '2016/6'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C26 H36 Lu N4 O9, F6 P, 3(H2 O)'
_chemical_formula_sum              'C26 H42 F6 Lu N4 O12 P'
_chemical_formula_weight           922.57
_chemical_melting_point            ?
_chemical_oxdiff_formula           C26H40F6LuN4O12P
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'
 'Lu' 'Lu' -6.6179 4.6937
 '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'
 'P' 'P' 0.2955 0.4335 '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/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     12.82830(10)
_cell_length_b                     19.49530(10)
_cell_length_c                     14.60140(10)
_cell_angle_alpha                  90
_cell_angle_beta                   114.9170(10)
_cell_angle_gamma                  90
_cell_volume                       3311.78(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      31973
_cell_measurement_temperature      99.97(19)
_cell_measurement_theta_max        76.9580
_cell_measurement_theta_min        10.5410
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      7.074
_exptl_absorpt_correction_T_max    0.806
_exptl_absorpt_correction_T_min    0.450
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_density_diffrn      1.850
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1848
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -7 3 8 0.0164
 7 -3 -8 0.0243
 -7 1 8 0.0093
 6 3 -8 0.0407
 1 -13 0 0.0326
 -1 13 0 0.0381
 4 6 4 0.0794
 -4 -7 -4 0.0437
 -4 1 9 0.0463
 4 -1 -9 0.0500
 -8 -5 5 0.0115
 8 -1 -4 0.0519

_exptl_crystal_size_max            0.164
_exptl_crystal_size_mid            0.072
_exptl_crystal_size_min            0.041
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
 -6.9022 2.8948 7.6977 -0.9351 0.2247 -0.2739
 6.8833 -3.1796 -7.6291 0.9286 -0.2232 0.2966
 -6.9163 0.6066 8.0852 -0.9683 0.2326 -0.0910
 6.4231 3.1584 -8.1119 0.9500 -0.2280 -0.2132
 0.7133 -12.5965 0.0938 -0.0242 -0.1019 0.9945
 -0.7910 12.5758 -0.1731 0.0204 0.0859 -0.9961
 4.0282 6.0711 4.3595 0.2227 0.9276 -0.3001
 -3.8338 -6.8619 -4.2029 -0.2170 -0.9039 0.3686
 -3.6062 0.6423 9.4628 -0.7253 0.6884 0.0108
 3.6303 -0.8904 -9.4510 0.7253 -0.6884 0.0092
 -7.7125 -4.5359 4.7103 -0.9324 -0.2760 0.2336
 8.2918 -0.8960 -4.4758 0.9384 0.2781 0.2052

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0603
_diffrn_reflns_av_unetI/netI       0.0156
_diffrn_reflns_Laue_measured_fraction_full  0.994
_diffrn_reflns_Laue_measured_fraction_max  0.994
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -23
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_number              92527
_diffrn_reflns_point_group_measured_fraction_full  0.994
_diffrn_reflns_point_group_measured_fraction_max  0.994
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           67.739
_diffrn_reflns_theta_min           4.036
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.97(19)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.994
_diffrn_measured_fraction_theta_max  0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -18.00  24.00   0.50    1.49    --   50.19 -15.00 -20.00   84
  2  ω    -18.00  41.00   0.50    1.49    --   50.19 -37.00-120.00  118
  3  ω     46.00 106.00   0.50    5.95    --  104.00 -94.00-120.00  120
  4  ω     76.00 107.00   0.50    5.95    --  104.00-125.00 -60.00   62
  5  ω     84.00 110.00   0.50    5.95    --  104.00-119.00-107.94   52
  6  ω     84.00 111.00   0.50    5.95    --  104.00-125.00-120.00   54
  7  ω     87.00 112.00   0.50    5.95    --  104.00-125.00 -90.00   50
  8  ω     74.00 100.00   0.50    5.95    --  104.00 -94.00 -60.00   52
  9  ω     73.00 101.00   0.50    5.95    --  104.00 -77.00 -30.00   56
 10  ω     73.00  99.00   0.50    5.95    --  104.00 -77.00  30.00   52
 11  ω     45.00  71.00   0.50    5.95    --  104.00 -94.00  60.00   52
 12  ω     60.00  92.00   0.50    5.95    --  104.00 -94.00 120.00   64
 13  ω     79.00 104.00   0.50    5.95    --  104.00 -77.00 150.00   50
 14  ω     73.00 104.00   0.50    5.95    --  104.00 -94.00 150.00   62
 15  ω     47.00  74.00   0.50    5.95    --  104.00 -91.00 175.27   54
 16  ω     35.00  70.00   0.50    5.95    --  104.00 -61.00  90.00   70
 17  ω     42.00  70.00   0.50    5.95    --  104.00 -61.00 120.00   56
 18  ω     41.00  66.00   0.50    5.95    --  104.00 -77.00 168.98   50
 19  ω     38.00  64.00   0.50    5.95    --  104.00 -77.00 150.00   52
 20  ω     46.00  71.00   0.50    5.95    --  104.00 -61.00  60.00   50
 21  ω     33.00  68.00   0.50    5.95    --  104.00 -77.00  30.00   70
 22  ω     53.00  85.00   0.50    1.49    --   50.19  15.00 150.00   64
 23  ω    114.00 140.00   0.50    5.95    --  104.00  15.00 150.00   52
 24  ω    117.00 167.00   0.50    5.95    --  104.00  76.00  35.27  100
 25  ω    133.00 159.00   0.50    5.95    --  104.00  15.00 -30.00   52
 26  ω    151.00 176.00   0.50    5.95    --  104.00  45.00 -30.00   50
 27  ω    146.00 173.00   0.50    5.95    --  104.00 125.00 -60.00   54
 28  ω    105.00 131.00   0.50    5.95    --  104.00  58.00 -72.59   52
 29  ω    105.00 132.00   0.50    5.95    --  104.00  15.00 -30.00   54
 30  ω     98.00 147.00   0.50    5.95    --  104.00  45.00 -30.00   98
 31  ω    101.00 173.00   0.50    5.95    --  104.00 125.00  30.00  144
 32  ω     99.00 168.00   0.50    5.95    --  104.00  74.00 -11.07  138
 33  ω     86.00 115.00   0.50    5.95    --  104.00  74.00 -30.93   58
 34  ω     91.00 174.00   0.50    5.95    --  104.00  61.00  30.00  166
 35  ω     96.00 140.00   0.50    5.95    --  104.00 125.00 -60.00   88
 36  ω     86.00 148.00   0.50    5.95    --  104.00  77.00-180.00  124
 37  ω     74.00 105.00   0.50    5.95    --  104.00   0.00 -90.00   62
 38  ω     56.00 110.00   0.50    5.95    --  104.00   0.00-180.00  108
 39  ω     72.00 101.00   0.50    5.95    --  104.00 -77.00-180.00   58
 40  ω     60.00  86.00   0.50    5.95    --  104.00 -77.00-120.00   52
 41  ω     50.00 108.00   0.50    5.95    --  104.00-125.00-180.00  116
 42  ω     55.00  81.00   0.50    5.95    --  104.00-125.00-120.00   52
 43  ω     38.00  63.00   0.50    5.95    --  104.00-119.00-107.94   50
 44  ω     36.00 109.00   0.50    5.95    --  104.00-116.00 -87.58  146
 45  ω    -16.00  14.00   0.50    1.49    --  -50.19  15.00 150.00   60
 46  ω    -65.00 -38.00   0.50    5.95    --  -82.50  61.00   0.00   54
 47  ω    -27.00  17.00   0.50    1.49    --  -50.19  19.00 -60.00   88
 48  ω    -49.00 -13.00   0.50    1.49    --  -50.19 125.00-150.00   72
 49  ω    -82.00 -57.00   0.50    1.49    --  -50.19 125.00-150.00   50
 50  ω   -119.00 -46.00   0.50    1.49    --  -50.19 -15.00 -20.00  146
 51  ω   -140.00-115.00   0.50    5.95    --  -82.50 -15.00 -20.00   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        0.0910011000
_diffrn_orient_matrix_UB_12        0.0067627000
_diffrn_orient_matrix_UB_13        -0.0424265000
_diffrn_orient_matrix_UB_21        0.0929266000
_diffrn_orient_matrix_UB_22        0.0141526000
_diffrn_orient_matrix_UB_23        0.1071965000
_diffrn_orient_matrix_UB_31        0.0249689000
_diffrn_orient_matrix_UB_32        -0.0774178000
_diffrn_orient_matrix_UB_33        0.0159146000
_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                  13836
_reflns_number_total               14430
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_molecular_graphics      'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max           0.884
_refine_diff_density_min           -0.496
_refine_diff_density_rms           0.075
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.061
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       476
_refine_ls_number_reflns           14430
_refine_ls_number_restraints       8
_refine_ls_R_factor_all            0.0243
_refine_ls_R_factor_gt             0.0230
_refine_ls_restrained_S_all        1.061
_refine_ls_shift/su_max            0.004
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0405P)²+3.1078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0628
_refine_ls_wR_factor_ref           0.0672
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5261(5)
 0.4739(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 O10-H10D = O10-H10C = O9_$1-H9B_$1 = O9_$1-H9A_$1 = O11_$1-H11D_$1 = O11_$1-
 H11C_$1 = O12_$2-H12C_$2 = O12_$2-H12D_$2
 0.84 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9C,H9D), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C20(H20A,H20B)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24)
;
_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
 Lu Lu 0.71051(2) 0.59075(2) 0.27005(2) 0.01175(6) Uani 1 1 d . . . . .
 O1 O 0.69841(15) 0.47307(9) 0.25949(14) 0.0160(4) Uani 1 1 d . . . . .
 O2 O 0.61161(17) 0.64075(9) -0.03114(15) 0.0198(4) Uani 1 1 d . . . . .
 O3 O 0.39514(19) 0.68984(9) -0.05095(17) 0.0251(4) Uani 1 1 d . . . . .
 O4 O 0.38900(17) 0.64099(10) 0.12592(16) 0.0234(4) Uani 1 1 d . . . . .
 O5 O 0.75003(16) 0.69094(8) 0.22366(15) 0.0178(4) Uani 1 1 d . . . . .
 O6 O 0.70902(17) 0.80224(9) 0.18753(15) 0.0209(4) Uani 1 1 d . . . . .
 O7 O 0.77805(17) 0.58283(8) 0.43915(15) 0.0165(4) Uani 1 1 d . . . . .
 O8 O 0.92028(17) 0.57488(10) 0.59491(15) 0.0217(4) Uani 1 1 d . . . . .
 O9 O 0.56542(18) 0.58494(9) 0.11157(16) 0.0167(4) Uani 1 1 d . . . . .
 H9A H 0.570(3) 0.5989(16) 0.059(2) 0.025 Uiso 1 1 d . U . . .
 H9B H 0.511(3) 0.6033(17) 0.115(3) 0.025 Uiso 1 1 d . U . . .
 N2 N 0.81192(19) 0.54990(10) 0.15539(17) 0.0158(4) Uani 1 1 d . . . . .
 N1 N 0.53478(19) 0.54782(10) 0.30355(18) 0.0159(4) Uani 1 1 d . . . . .
 N3 N 0.60523(19) 0.67966(10) 0.30583(18) 0.0158(4) Uani 1 1 d . . . . .
 N4 N 0.91884(19) 0.58321(10) 0.35369(18) 0.0142(5) Uani 1 1 d . . . . .
 C1 C 0.5811(2) 0.47977(13) 0.3506(2) 0.0189(6) Uani 1 1 d . . . . .
 H1A H 0.522399 0.455713 0.366058 0.023 Uiso 1 1 calc R U . . .
 H1B H 0.649715 0.486975 0.414905 0.023 Uiso 1 1 calc R U . . .
 C2 C 0.6130(2) 0.43595(12) 0.2814(2) 0.0183(6) Uani 1 1 d . . . . .
 H2A H 0.644990 0.391617 0.314309 0.022 Uiso 1 1 calc R U . . .
 H2B H 0.544174 0.426567 0.218069 0.022 Uiso 1 1 calc R U . . .
 C3 C 0.7206(2) 0.44184(12) 0.1793(2) 0.0175(5) Uani 1 1 d . . . . .
 H3A H 0.654799 0.449533 0.113211 0.021 Uiso 1 1 calc R U . . .
 H3B H 0.732145 0.391796 0.190540 0.021 Uiso 1 1 calc R U . . .
 C4 C 0.8278(2) 0.47476(12) 0.1805(2) 0.0170(5) Uani 1 1 d . . . . .
 H4A H 0.891577 0.468857 0.248287 0.020 Uiso 1 1 calc R U . . .
 H4B H 0.849489 0.451095 0.131100 0.020 Uiso 1 1 calc R U . . .
 C5 C 0.7593(2) 0.55524(13) 0.0428(2) 0.0192(6) Uani 1 1 d . . . . .
 H5A H 0.687479 0.527965 0.015723 0.023 Uiso 1 1 calc R U . . .
 H5B H 0.812494 0.534199 0.017720 0.023 Uiso 1 1 calc R U . . .
 C6 C 0.7311(3) 0.62810(14) 0.0003(2) 0.0232(6) Uani 1 1 d . . . . .
 H6A H 0.776709 0.661729 0.052676 0.028 Uiso 1 1 calc R U . . .
 H6B H 0.751162 0.633217 -0.057840 0.028 Uiso 1 1 calc R U . . .
 C7 C 0.5851(3) 0.71273(13) -0.0490(2) 0.0216(6) Uani 1 1 d . . . . .
 H7A H 0.621652 0.731940 -0.091089 0.026 Uiso 1 1 calc R U . . .
 H7B H 0.614672 0.737913 0.015897 0.026 Uiso 1 1 calc R U . . .
 C8 C 0.4567(3) 0.72005(13) -0.1024(2) 0.0229(6) Uani 1 1 d . . . . .
 H8A H 0.437509 0.769481 -0.112297 0.027 Uiso 1 1 calc R U . . .
 H8B H 0.430179 0.698822 -0.170107 0.027 Uiso 1 1 calc R U . . .
 C9 C 0.3741(3) 0.73440(14) 0.0160(2) 0.0245(6) Uani 1 1 d . . . . .
 H9C H 0.325539 0.773310 -0.021952 0.029 Uiso 1 1 calc R U . . .
 H9D H 0.447664 0.752967 0.066672 0.029 Uiso 1 1 calc R U . . .
 C10 C 0.3141(2) 0.69451(14) 0.0677(2) 0.0228(6) Uani 1 1 d . . . . .
 H10A H 0.294703 0.725188 0.112344 0.027 Uiso 1 1 calc R U . . .
 H10B H 0.241840 0.674611 0.016904 0.027 Uiso 1 1 calc R U . . .
 C11 C 0.3398(3) 0.59632(13) 0.1743(3) 0.0219(6) Uani 1 1 d . . . . .
 H11A H 0.264074 0.579961 0.124389 0.026 Uiso 1 1 calc R U . . .
 H11B H 0.327697 0.621737 0.227723 0.026 Uiso 1 1 calc R U . . .
 C12 C 0.4178(2) 0.53527(13) 0.2207(2) 0.0209(6) Uani 1 1 d . . . . .
 H12A H 0.376720 0.503616 0.247152 0.025 Uiso 1 1 calc R U . . .
 H12B H 0.428169 0.510873 0.165608 0.025 Uiso 1 1 calc R U . . .
 C13 C 0.5266(3) 0.59555(13) 0.3796(2) 0.0190(6) Uani 1 1 d . . . . .
 H13A H 0.590947 0.587058 0.446322 0.023 Uiso 1 1 calc R U . . .
 H13B H 0.453590 0.587734 0.385757 0.023 Uiso 1 1 calc R U . . .
 C14 C 0.5314(2) 0.66860(13) 0.3472(2) 0.0179(5) Uani 1 1 d . . . . .
 C15 C 0.4634(3) 0.72135(14) 0.3568(2) 0.0228(6) Uani 1 1 d . . . . .
 H15 H 0.412436 0.713275 0.387576 0.027 Uiso 1 1 calc R U . . .
 C16 C 0.4717(3) 0.78588(14) 0.3205(2) 0.0241(6) Uani 1 1 d . . . . .
 H16 H 0.425711 0.822477 0.325843 0.029 Uiso 1 1 calc R U . . .
 C17 C 0.5466(2) 0.79701(13) 0.2766(2) 0.0206(6) Uani 1 1 d . . . . .
 H17 H 0.552123 0.840790 0.250443 0.025 Uiso 1 1 calc R U . . .
 C18 C 0.6138(2) 0.74249(13) 0.2717(2) 0.0172(5) Uani 1 1 d . . . . .
 C19 C 0.6974(2) 0.74742(12) 0.2238(2) 0.0170(5) Uani 1 1 d . . . . .
 C20 C 0.9280(2) 0.58191(13) 0.1924(2) 0.0185(6) Uani 1 1 d . . . . .
 H20A H 0.976768 0.554183 0.168960 0.022 Uiso 1 1 calc R U . . .
 H20B H 0.920567 0.628294 0.162657 0.022 Uiso 1 1 calc R U . . .
 C21 C 0.9856(3) 0.58750(11) 0.3044(2) 0.0166(6) Uani 1 1 d . . . . .
 C22 C 1.1037(3) 0.59922(13) 0.3549(3) 0.0214(6) Uani 1 1 d . . . . .
 H22 H 1.149626 0.603060 0.318355 0.026 Uiso 1 1 calc R U . . .
 C23 C 1.1526(2) 0.60515(14) 0.4587(2) 0.0229(6) Uani 1 1 d . . . . .
 H23 H 1.232413 0.614426 0.494209 0.028 Uiso 1 1 calc R U . . .
 C24 C 1.0846(3) 0.59748(12) 0.5112(2) 0.0194(6) Uani 1 1 d . . . . .
 H24 H 1.117115 0.599443 0.582828 0.023 Uiso 1 1 calc R U . . .
 C25 C 0.9680(2) 0.58691(11) 0.4556(2) 0.0157(6) Uani 1 1 d . . . . .
 C26 C 0.8839(2) 0.58068(12) 0.5026(2) 0.0160(5) Uani 1 1 d . . . . .
 P P 0.56415(7) 0.71838(3) 0.65272(6) 0.02446(17) Uani 1 1 d . . . . .
 F1 F 0.4898(2) 0.74939(11) 0.70593(17) 0.0427(5) Uani 1 1 d . . . . .
 F2 F 0.45700(18) 0.67423(9) 0.57786(16) 0.0385(5) Uani 1 1 d . . . . .
 F3 F 0.63928(19) 0.68779(10) 0.59800(17) 0.0411(5) Uani 1 1 d . . . . .
 F4 F 0.6716(2) 0.76240(11) 0.72576(19) 0.0503(6) Uani 1 1 d . . . . .
 F5 F 0.5242(2) 0.78029(9) 0.57232(17) 0.0465(6) Uani 1 1 d . . . . .
 F6 F 0.60306(18) 0.65608(9) 0.73126(15) 0.0367(4) Uani 1 1 d . . . . .
 O10 O 0.2453(2) 0.44860(12) 0.33444(19) 0.0341(5) Uani 1 1 d D . . . .
 H10C H 0.193(3) 0.440(2) 0.354(4) 0.051 Uiso 1 1 d D U . . .
 H10D H 0.275(4) 0.4094(16) 0.341(4) 0.051 Uiso 1 1 d D U . . .
 O11 O 0.1277(2) 0.48390(13) 0.1353(2) 0.0379(5) Uani 1 1 d . . . . .
 H11C H 0.091(4) 0.4485(18) 0.112(4) 0.057 Uiso 1 1 d . U . . .
 H11D H 0.156(4) 0.468(2) 0.194(2) 0.057 Uiso 1 1 d . U . . .
 O12 O 0.9482(2) 0.40996(10) -0.0005(2) 0.0330(6) Uani 1 1 d . . . . .
 H12C H 0.923(4) 0.434(2) -0.051(3) 0.050 Uiso 1 1 d . U . . .
 H12D H 0.949(4) 0.3727(17) -0.028(3) 0.050 Uiso 1 1 d . U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Lu O1 2.3001(17) . ?
 Lu O5 2.1956(17) . ?
 Lu O7 2.251(2) . ?
 Lu O9 2.281(2) . ?
 Lu N2 2.639(2) . ?
 Lu N1 2.636(2) . ?
 Lu N3 2.387(2) . ?
 Lu N4 2.430(2) . ?
 O1 C2 1.457(3) . ?
 O1 C3 1.451(3) . ?
 O2 C6 1.425(3) . ?
 O2 C7 1.441(3) . ?
 O3 C8 1.427(4) . ?
 O3 C9 1.416(4) . ?
 O4 C10 1.431(3) . ?
 O4 C11 1.425(4) . ?
 O5 C19 1.292(3) . ?
 O6 C19 1.230(3) . ?
 O7 C26 1.283(4) . ?
 O8 C26 1.232(4) . ?
 O9 H9A 0.84(3) . ?
 O9 H9B 0.80(3) . ?
 N2 C4 1.503(3) . ?
 N2 C5 1.494(3) . ?
 N2 C20 1.491(4) . ?
 N1 C1 1.497(3) . ?
 N1 C12 1.498(4) . ?
 N1 C13 1.486(4) . ?
 N3 C14 1.337(4) . ?
 N3 C18 1.344(3) . ?
 N4 C21 1.334(4) . ?
 N4 C25 1.351(4) . ?
 C1 H1A 0.9900 . ?
 C1 H1B 0.9900 . ?
 C1 C2 1.506(4) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C4 1.510(4) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C5 C6 1.531(4) . ?
 C6 H6A 0.9900 . ?
 C6 H6B 0.9900 . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C7 C8 1.503(4) . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C9 H9C 0.9900 . ?
 C9 H9D 0.9900 . ?
 C9 C10 1.504(4) . ?
 C10 H10A 0.9900 . ?
 C10 H10B 0.9900 . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C12 1.518(4) . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C13 H13A 0.9900 . ?
 C13 H13B 0.9900 . ?
 C13 C14 1.510(4) . ?
 C14 C15 1.393(4) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.387(4) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.378(4) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.390(4) . ?
 C18 C19 1.510(4) . ?
 C20 H20A 0.9900 . ?
 C20 H20B 0.9900 . ?
 C20 C21 1.488(4) . ?
 C21 C22 1.396(4) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.380(5) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.390(4) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.384(4) . ?
 C25 C26 1.507(4) . ?
 P F1 1.582(2) . ?
 P F2 1.600(2) . ?
 P F3 1.604(2) . ?
 P F4 1.592(2) . ?
 P F5 1.610(2) . ?
 P F6 1.5990(19) . ?
 O10 H10C 0.85(3) . ?
 O10 H10D 0.84(3) . ?
 O11 H11C 0.83(3) . ?
 O11 H11D 0.83(3) . ?
 O12 H12C 0.81(3) . ?
 O12 H12D 0.83(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 Lu N2 72.17(6) . . ?
 O1 Lu N1 69.94(6) . . ?
 O1 Lu N3 135.28(7) . . ?
 O1 Lu N4 90.13(6) . . ?
 O5 Lu O1 152.19(7) . . ?
 O5 Lu O7 111.54(7) . . ?
 O5 Lu O9 85.81(7) . . ?
 O5 Lu N2 80.40(7) . . ?
 O5 Lu N1 131.78(7) . . ?
 O5 Lu N3 69.32(7) . . ?
 O5 Lu N4 82.00(7) . . ?
 O7 Lu O1 89.38(6) . . ?
 O7 Lu O9 151.85(7) . . ?
 O7 Lu N2 127.61(7) . . ?
 O7 Lu N1 74.86(7) . . ?
 O7 Lu N3 78.55(7) . . ?
 O7 Lu N4 67.11(8) . . ?
 O9 Lu O1 83.07(6) . . ?
 O9 Lu N2 75.59(7) . . ?
 O9 Lu N1 77.08(7) . . ?
 O9 Lu N3 87.88(7) . . ?
 O9 Lu N4 139.59(8) . . ?
 N1 Lu N2 135.27(7) . . ?
 N3 Lu N2 146.48(7) . . ?
 N3 Lu N1 65.35(7) . . ?
 N3 Lu N4 122.54(7) . . ?
 N4 Lu N2 64.46(7) . . ?
 N4 Lu N1 137.13(7) . . ?
 C2 O1 Lu 121.10(14) . . ?
 C3 O1 Lu 116.23(14) . . ?
 C3 O1 C2 113.00(19) . . ?
 C6 O2 C7 111.5(2) . . ?
 C9 O3 C8 114.8(2) . . ?
 C11 O4 C10 114.4(2) . . ?
 C19 O5 Lu 124.67(17) . . ?
 C26 O7 Lu 126.55(18) . . ?
 Lu O9 H9A 125(3) . . ?
 Lu O9 H9B 106(3) . . ?
 H9A O9 H9B 108(4) . . ?
 C4 N2 Lu 101.04(15) . . ?
 C5 N2 Lu 124.15(16) . . ?
 C5 N2 C4 106.8(2) . . ?
 C20 N2 Lu 109.16(16) . . ?
 C20 N2 C4 107.9(2) . . ?
 C20 N2 C5 106.8(2) . . ?
 C1 N1 Lu 99.31(15) . . ?
 C1 N1 C12 107.1(2) . . ?
 C12 N1 Lu 123.05(17) . . ?
 C13 N1 Lu 105.95(16) . . ?
 C13 N1 C1 110.6(2) . . ?
 C13 N1 C12 110.1(2) . . ?
 C14 N3 Lu 123.72(16) . . ?
 C14 N3 C18 119.9(2) . . ?
 C18 N3 Lu 115.99(18) . . ?
 C21 N4 Lu 123.03(19) . . ?
 C21 N4 C25 118.9(2) . . ?
 C25 N4 Lu 117.01(18) . . ?
 N1 C1 H1A 109.4 . . ?
 N1 C1 H1B 109.4 . . ?
 N1 C1 C2 111.2(2) . . ?
 H1A C1 H1B 108.0 . . ?
 C2 C1 H1A 109.4 . . ?
 C2 C1 H1B 109.4 . . ?
 O1 C2 C1 107.9(2) . . ?
 O1 C2 H2A 110.1 . . ?
 O1 C2 H2B 110.1 . . ?
 C1 C2 H2A 110.1 . . ?
 C1 C2 H2B 110.1 . . ?
 H2A C2 H2B 108.4 . . ?
 O1 C3 H3A 110.2 . . ?
 O1 C3 H3B 110.2 . . ?
 O1 C3 C4 107.4(2) . . ?
 H3A C3 H3B 108.5 . . ?
 C4 C3 H3A 110.2 . . ?
 C4 C3 H3B 110.2 . . ?
 N2 C4 C3 112.5(2) . . ?
 N2 C4 H4A 109.1 . . ?
 N2 C4 H4B 109.1 . . ?
 C3 C4 H4A 109.1 . . ?
 C3 C4 H4B 109.1 . . ?
 H4A C4 H4B 107.8 . . ?
 N2 C5 H5A 108.4 . . ?
 N2 C5 H5B 108.4 . . ?
 N2 C5 C6 115.5(2) . . ?
 H5A C5 H5B 107.5 . . ?
 C6 C5 H5A 108.4 . . ?
 C6 C5 H5B 108.4 . . ?
 O2 C6 C5 109.2(2) . . ?
 O2 C6 H6A 109.8 . . ?
 O2 C6 H6B 109.8 . . ?
 C5 C6 H6A 109.8 . . ?
 C5 C6 H6B 109.8 . . ?
 H6A C6 H6B 108.3 . . ?
 O2 C7 H7A 110.1 . . ?
 O2 C7 H7B 110.1 . . ?
 O2 C7 C8 108.0(2) . . ?
 H7A C7 H7B 108.4 . . ?
 C8 C7 H7A 110.1 . . ?
 C8 C7 H7B 110.1 . . ?
 O3 C8 C7 114.6(2) . . ?
 O3 C8 H8A 108.6 . . ?
 O3 C8 H8B 108.6 . . ?
 C7 C8 H8A 108.6 . . ?
 C7 C8 H8B 108.6 . . ?
 H8A C8 H8B 107.6 . . ?
 O3 C9 H9C 110.0 . . ?
 O3 C9 H9D 110.0 . . ?
 O3 C9 C10 108.4(2) . . ?
 H9C C9 H9D 108.4 . . ?
 C10 C9 H9C 110.0 . . ?
 C10 C9 H9D 110.0 . . ?
 O4 C10 C9 108.5(2) . . ?
 O4 C10 H10A 110.0 . . ?
 O4 C10 H10B 110.0 . . ?
 C9 C10 H10A 110.0 . . ?
 C9 C10 H10B 110.0 . . ?
 H10A C10 H10B 108.4 . . ?
 O4 C11 H11A 109.5 . . ?
 O4 C11 H11B 109.5 . . ?
 O4 C11 C12 110.7(2) . . ?
 H11A C11 H11B 108.1 . . ?
 C12 C11 H11A 109.5 . . ?
 C12 C11 H11B 109.5 . . ?
 N1 C12 C11 118.7(2) . . ?
 N1 C12 H12A 107.6 . . ?
 N1 C12 H12B 107.6 . . ?
 C11 C12 H12A 107.6 . . ?
 C11 C12 H12B 107.6 . . ?
 H12A C12 H12B 107.1 . . ?
 N1 C13 H13A 109.8 . . ?
 N1 C13 H13B 109.8 . . ?
 N1 C13 C14 109.4(2) . . ?
 H13A C13 H13B 108.3 . . ?
 C14 C13 H13A 109.8 . . ?
 C14 C13 H13B 109.8 . . ?
 N3 C14 C13 115.1(2) . . ?
 N3 C14 C15 121.2(2) . . ?
 C15 C14 C13 123.7(3) . . ?
 C14 C15 H15 120.7 . . ?
 C16 C15 C14 118.6(3) . . ?
 C16 C15 H15 120.7 . . ?
 C15 C16 H16 120.0 . . ?
 C17 C16 C15 120.1(2) . . ?
 C17 C16 H16 120.0 . . ?
 C16 C17 H17 120.9 . . ?
 C16 C17 C18 118.2(3) . . ?
 C18 C17 H17 120.9 . . ?
 N3 C18 C17 121.9(3) . . ?
 N3 C18 C19 114.5(2) . . ?
 C17 C18 C19 123.5(2) . . ?
 O5 C19 C18 114.8(2) . . ?
 O6 C19 O5 125.6(3) . . ?
 O6 C19 C18 119.6(2) . . ?
 N2 C20 H20A 109.0 . . ?
 N2 C20 H20B 109.0 . . ?
 H20A C20 H20B 107.8 . . ?
 C21 C20 N2 112.7(2) . . ?
 C21 C20 H20A 109.0 . . ?
 C21 C20 H20B 109.0 . . ?
 N4 C21 C20 117.1(3) . . ?
 N4 C21 C22 121.7(3) . . ?
 C22 C21 C20 121.2(3) . . ?
 C21 C22 H22 120.5 . . ?
 C23 C22 C21 119.0(3) . . ?
 C23 C22 H22 120.5 . . ?
 C22 C23 H23 120.1 . . ?
 C22 C23 C24 119.7(3) . . ?
 C24 C23 H23 120.1 . . ?
 C23 C24 H24 121.1 . . ?
 C25 C24 C23 117.8(3) . . ?
 C25 C24 H24 121.1 . . ?
 N4 C25 C24 122.7(3) . . ?
 N4 C25 C26 113.9(2) . . ?
 C24 C25 C26 123.3(3) . . ?
 O7 C26 C25 114.3(2) . . ?
 O8 C26 O7 126.2(3) . . ?
 O8 C26 C25 119.5(3) . . ?
 F1 P F2 91.08(13) . . ?
 F1 P F3 179.30(12) . . ?
 F1 P F4 89.77(13) . . ?
 F1 P F5 89.95(11) . . ?
 F1 P F6 90.49(11) . . ?
 F2 P F3 89.05(12) . . ?
 F2 P F5 89.27(12) . . ?
 F3 P F5 89.36(12) . . ?
 F4 P F2 179.01(13) . . ?
 F4 P F3 90.09(12) . . ?
 F4 P F5 90.23(13) . . ?
 F4 P F6 90.48(13) . . ?
 F6 P F2 90.01(11) . . ?
 F6 P F3 90.19(11) . . ?
 F6 P F5 179.16(12) . . ?
 H10C O10 H10D 100(4) . . ?
 H11C O11 H11D 92(5) . . ?
 H12C O12 H12D 99(5) . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
 O9 H9A O2 0.84(3) 1.81(3) 2.630(3) 165(4) .
 O9 H9B O4 0.80(3) 1.80(3) 2.600(3) 177(4) .
 O11 H11D O10 0.83(3) 1.92(3) 2.740(4) 167(5) .

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Lu O1 C2 C1 -24.7(3) . . . . ?
 Lu O1 C3 C4 46.2(2) . . . . ?
 Lu O5 C19 O6 -171.2(2) . . . . ?
 Lu O5 C19 C18 7.6(3) . . . . ?
 Lu O7 C26 O8 -178.36(18) . . . . ?
 Lu O7 C26 C25 2.4(3) . . . . ?
 Lu N2 C4 C3 46.3(2) . . . . ?
 Lu N2 C5 C6 61.2(3) . . . . ?
 Lu N2 C20 C21 36.9(2) . . . . ?
 Lu N1 C1 C2 -57.2(2) . . . . ?
 Lu N1 C12 C11 -79.1(3) . . . . ?
 Lu N1 C13 C14 48.6(2) . . . . ?
 Lu N3 C14 C13 5.5(3) . . . . ?
 Lu N3 C14 C15 -173.2(2) . . . . ?
 Lu N3 C18 C17 172.2(2) . . . . ?
 Lu N3 C18 C19 -5.0(3) . . . . ?
 Lu N4 C21 C20 -13.1(3) . . . . ?
 Lu N4 C21 C22 164.65(18) . . . . ?
 Lu N4 C25 C24 -166.32(18) . . . . ?
 Lu N4 C25 C26 11.9(2) . . . . ?
 O1 C3 C4 N2 -64.5(3) . . . . ?
 O2 C7 C8 O3 55.8(3) . . . . ?
 O3 C9 C10 O4 62.6(3) . . . . ?
 O4 C11 C12 N1 63.1(4) . . . . ?
 N2 C5 C6 O2 -100.2(3) . . . . ?
 N2 C20 C21 N4 -18.9(3) . . . . ?
 N2 C20 C21 C22 163.4(2) . . . . ?
 N1 C1 C2 O1 58.5(3) . . . . ?
 N1 C13 C14 N3 -39.1(3) . . . . ?
 N1 C13 C14 C15 139.6(3) . . . . ?
 N3 C14 C15 C16 1.4(4) . . . . ?
 N3 C18 C19 O5 -0.9(3) . . . . ?
 N3 C18 C19 O6 177.9(2) . . . . ?
 N4 C21 C22 C23 1.3(4) . . . . ?
 N4 C25 C26 O7 -9.6(3) . . . . ?
 N4 C25 C26 O8 171.1(2) . . . . ?
 C1 N1 C12 C11 167.1(3) . . . . ?
 C1 N1 C13 C14 155.3(2) . . . . ?
 C2 O1 C3 C4 -167.2(2) . . . . ?
 C3 O1 C2 C1 -169.5(2) . . . . ?
 C4 N2 C5 C6 177.7(2) . . . . ?
 C4 N2 C20 C21 -72.1(3) . . . . ?
 C5 N2 C4 C3 -84.7(3) . . . . ?
 C5 N2 C20 C21 173.4(2) . . . . ?
 C6 O2 C7 C8 168.0(2) . . . . ?
 C7 O2 C6 C5 166.2(2) . . . . ?
 C8 O3 C9 C10 -177.3(2) . . . . ?
 C9 O3 C8 C7 90.8(3) . . . . ?
 C10 O4 C11 C12 171.4(2) . . . . ?
 C11 O4 C10 C9 -176.3(2) . . . . ?
 C12 N1 C1 C2 71.8(3) . . . . ?
 C12 N1 C13 C14 -86.5(3) . . . . ?
 C13 N1 C1 C2 -168.2(2) . . . . ?
 C13 N1 C12 C11 46.8(3) . . . . ?
 C13 C14 C15 C16 -177.3(3) . . . . ?
 C14 N3 C18 C17 -0.9(4) . . . . ?
 C14 N3 C18 C19 -178.1(2) . . . . ?
 C14 C15 C16 C17 -0.4(4) . . . . ?
 C15 C16 C17 C18 -1.1(4) . . . . ?
 C16 C17 C18 N3 1.8(4) . . . . ?
 C16 C17 C18 C19 178.7(3) . . . . ?
 C17 C18 C19 O5 -178.1(3) . . . . ?
 C17 C18 C19 O6 0.7(4) . . . . ?
 C18 N3 C14 C13 178.1(2) . . . . ?
 C18 N3 C14 C15 -0.7(4) . . . . ?
 C20 N2 C4 C3 160.8(2) . . . . ?
 C20 N2 C5 C6 -67.0(3) . . . . ?
 C20 C21 C22 C23 178.9(2) . . . . ?
 C21 N4 C25 C24 2.4(3) . . . . ?
 C21 N4 C25 C26 -179.38(19) . . . . ?
 C21 C22 C23 C24 1.8(4) . . . . ?
 C22 C23 C24 C25 -2.7(4) . . . . ?
 C23 C24 C25 N4 0.6(3) . . . . ?
 C23 C24 C25 C26 -177.4(2) . . . . ?
 C24 C25 C26 O7 168.6(2) . . . . ?
 C24 C25 C26 O8 -10.7(3) . . . . ?
 C25 N4 C21 C20 178.9(2) . . . . ?
 C25 N4 C21 C22 -3.4(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
;
_oxdiff_exptl_absorpt_empirical_full_max  1.553
_oxdiff_exptl_absorpt_empirical_full_min  0.672
_oxdiff_twin_integration_method    simultaneous
_oxdiff_twin_items                 2
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
  _oxdiff_twin_reflns_isolated
  _oxdiff_twin_reflns_overlapped
  _twin_individual_twin_lattice_type
  _twin_individual_twin_matrix_11
  _twin_individual_twin_matrix_12
  _twin_individual_twin_matrix_13
  _twin_individual_twin_matrix_21
  _twin_individual_twin_matrix_22
  _twin_individual_twin_matrix_23
  _twin_individual_twin_matrix_31
  _twin_individual_twin_matrix_32
  _twin_individual_twin_matrix_33
 1 0.5261(5) 36647 13170 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
 0.0000 1.0000
 2 0.4739(5) 36391 13170 nmt 0.9856 0.0021 -0.0291 0.0085 0.9999 0.0265 0.0376
 -0.0132 1.0132

_twin_special_details
;
Component 2 rotated by 2.0116° 
 around [-0.36 -0.93 0.11] (reciprocal) or [-0.70 -0.71 -0.11] (direct)
;

#---End

data_La-macrotripa
_audit_creation_date               2019-12-11
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number       '2016/6'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
D. Kratzert, I. Krossing, (2018), J. Appl. Cryst. 51, 928-934. 

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 'C33 H40 La N6 O9, C4 H10 O, C24 H20 B, C2 H3 N'
_chemical_formula_sum              'C63 H73 B La N7 O10'
_chemical_formula_weight           1238.00
_chemical_melting_point            ?
_chemical_oxdiff_formula           C63H73BLaN7O10
_chemical_oxdiff_usercomment      
 'Crystallized from diffusion of ether in acetonitrile'
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'
 'B' 'B' 0.0090 0.0039 '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                     18.54730(10)
_cell_length_b                     15.75350(10)
_cell_length_c                     20.38000(10)
_cell_angle_alpha                  90
_cell_angle_beta                   102.3340(10)
_cell_angle_gamma                  90
_cell_volume                       5817.29(6)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      52834
_cell_measurement_temperature      100.0(2)
_cell_measurement_theta_max        76.6430
_cell_measurement_theta_min        2.4090
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      6.209
_exptl_absorpt_correction_T_max    0.954
_exptl_absorpt_correction_T_min    0.650
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
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_density_diffrn      1.414
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               2568
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 8 -2 -11 0.0319
 4 1 -13 0.0315
 -5 5 -9 0.0330
 -10 5 5 0.0600
 6 -9 0 0.0244
 1 -10 -1 0.0230
 -11 -1 -2 0.0381
 0 7 -9 0.0234
 0 -7 9 0.0080
 11 1 3 0.0428
 0 10 2 0.0365
 0 4 12 0.0343

_exptl_crystal_size_max            0.102
_exptl_crystal_size_mid            0.087
_exptl_crystal_size_min            0.033
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
 8.1611 -2.2443 -10.9813 0.2043 0.8501 0.4853
 3.7682 0.9489 -13.1010 0.2333 0.9717 -0.0382
 -4.9010 5.1341 -8.7223 0.1425 0.5940 -0.7917
 -10.2284 4.9485 5.1233 -0.1065 -0.4425 -0.8904
 5.8109 -8.8906 0.0860 0.4126 -0.0997 0.9055
 1.1164 -10.1770 -0.7872 0.7490 -0.1803 0.6376
 -11.2250 -0.9002 -1.8813 0.6324 -0.1514 -0.7597
 0.2952 7.2842 -9.1425 -0.2350 0.7929 -0.5622
 0.0770 -7.3518 8.9735 0.2297 -0.7751 0.5885
 10.9576 0.6148 2.7146 -0.6290 0.0832 0.7729
 0.1782 10.0672 2.2291 -0.8499 0.1117 -0.5150
 0.2815 4.3516 11.6256 -0.7604 -0.6494 -0.0092

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0476
_diffrn_reflns_av_unetI/netI       0.0316
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.991
_diffrn_reflns_limit_h_max         23
_diffrn_reflns_limit_h_min         -21
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              90225
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.991
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           77.136
_diffrn_reflns_theta_min           2.439
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.0(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  0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -68.00  22.00   0.50    0.54    --  -50.19  74.00-134.00  180
  2  ω    -27.00  22.00   0.50    0.54    --  -50.19  19.00   0.00   98
  3  ω    -46.00 -15.00   0.50    2.16    --  -82.50  45.00  60.00   62
  4  ω   -107.00 -35.00   0.50    0.54    --  -50.19 -74.00  97.00  144
  5  ω     53.00  78.00   0.50    0.54    --   50.19  74.00-134.00   50
  6  ω    121.00 166.00   0.50    2.16    --  104.00  74.00-134.00   90
  7  ω    146.00 174.00   0.50    2.16    --  104.00  77.00 -60.00   56
  8  ω    146.00 172.00   0.50    2.16    --  104.00  62.00 -33.34   52
  9  ω    116.00 142.00   0.50    2.16    --  104.00  73.00-121.09   52
 10  ω    115.00 175.00   0.50    2.16    --  104.00  40.00-152.53  120
 11  ω    127.00 153.00   0.50    2.16    --  104.00  82.00 -46.03   52
 12  ω    141.00 175.00   0.50    2.16    --  104.00 125.00   0.00   68
 13  ω    128.00 169.00   0.50    2.16    --  104.00 125.00 -30.00   82
 14  ω    115.00 175.00   0.50    2.16    --  104.00 125.00  60.00  120
 15  ω    127.00 156.00   0.50    2.16    --  104.00  76.00 110.35   58
 16  ω    103.00 148.00   0.50    2.16    --  104.00  30.00 150.00   90
 17  ω     99.00 133.00   0.50    2.16    --  104.00 125.00   0.00   68
 18  ω     97.00 137.00   0.50    2.16    --  104.00  77.00 -60.00   80
 19  ω    119.00 145.00   0.50    2.16    --  104.00  45.00-120.00   52
 20  ω     97.00 122.00   0.50    2.16    --  104.00  62.00 -33.34   50
 21  ω     99.00 125.00   0.50    2.16    --  104.00  45.00 -90.00   52
 22  ω    100.00 137.00   0.50    2.16    --  104.00  15.00 -30.00   74
 23  ω    101.00 149.00   0.50    2.16    --  104.00  15.00   0.00   96
 24  ω     77.00 109.00   0.50    2.16    --  104.00   0.00 -90.00   64
 25  ω     66.00  92.00   0.50    2.16    --  104.00   0.00-150.00   52
 26  ω     36.00  61.00   0.50    2.16    --  104.00 -61.00-180.00   50
 27  ω     42.00  67.00   0.50    2.16    --  104.00 -59.00-143.71   50
 28  ω     81.00 127.00   0.50    2.16    --  104.00 -85.00-128.85   92
 29  ω     73.00  99.00   0.50    2.16    --  104.00 -77.00 -60.00   52
 30  ω     76.00 102.00   0.50    2.16    --  104.00-111.00 -91.38   52
 31  ω     61.00  87.00   0.50    2.16    --  104.00 -77.00-180.00   52
 32  ω     59.00  97.00   0.50    2.16    --  104.00 -94.00-180.00   76
 33  ω     49.00  78.00   0.50    2.16    --  104.00 -77.00 -90.00   58
 34  ω     49.00  75.00   0.50    2.16    --  104.00 -94.00-150.00   52
 35  ω     55.00  81.00   0.50    2.16    --  104.00 -94.00 -90.00   52
 36  ω     46.00  92.00   0.50    2.16    --  104.00-139.00-140.49   92
 37  ω     36.00  77.00   0.50    2.16    --  104.00-103.00-150.49   82
 38  ω     34.00  62.00   0.50    2.16    --  104.00 -85.00-128.85   56
 39  ω     32.00  57.00   0.50    2.16    --  104.00 -61.00-150.00   50
 40  ω     32.00  65.00   0.50    2.16    --  104.00 -61.00 -90.00   66
 41  ω     32.00  70.00   0.50    2.16    --  104.00 -61.00   0.00   76
 42  ω     51.00 103.00   0.50    2.16    --  104.00 -94.00  60.00  104
 43  ω     50.00  95.00   0.50    2.16    --  104.00 -74.00  97.00   90
 44  ω     75.00 110.00   0.50    2.16    --  104.00 -88.00 165.17   70
 45  ω     61.00 104.00   0.50    2.16    --  104.00-125.00 150.00   86
 46  ω     49.00  93.00   0.50    2.16    --  104.00 -77.00 120.00   88
 47  ω     38.00  64.00   0.50    2.16    --  104.00 -61.00 120.00   52
 48  ω     34.00  71.00   0.50    2.16    --  104.00 -61.00 150.00   74
 49  ω     33.00  65.00   0.50    2.16    --  104.00 -88.00 165.17   64
 50  ω     46.00  98.00   0.50    2.16    --  104.00-145.00 133.52  104
 51  ω     32.00  71.00   0.50    2.16    --  104.00 -61.00  60.00   78
 52  ω      7.00  49.00   0.50    0.54    --   50.19 -74.00  97.00   84
 53  ω    -78.00 -53.00   0.50    2.16    --  -82.50  74.00-134.00   50
 54  ω   -133.00-108.00   0.50    2.16    --  -82.50 -74.00  97.00   50
 55  ω   -116.00 -77.00   0.50    0.54    --  -50.19-125.00-120.00   78
;
_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        -0.0442385000
_diffrn_orient_matrix_UB_12        -0.0756656000
_diffrn_orient_matrix_UB_13        -0.0360134000
_diffrn_orient_matrix_UB_21        0.0224964000
_diffrn_orient_matrix_UB_22        0.0252773000
_diffrn_orient_matrix_UB_23        -0.0658650000
_diffrn_orient_matrix_UB_31        0.0690768000
_diffrn_orient_matrix_UB_32        -0.0565158000
_diffrn_orient_matrix_UB_33        0.0186923000
_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                  11365
_reflns_number_total               12206
_reflns_odcompleteness_completeness  98.07
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       77.83
_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 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics      'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max           0.463
_refine_diff_density_min           -0.723
_refine_diff_density_rms           0.055
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.030
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1002
_refine_ls_number_reflns           12206
_refine_ls_number_restraints       1892
_refine_ls_R_factor_all            0.0337
_refine_ls_R_factor_gt             0.0309
_refine_ls_restrained_S_all        1.049
_refine_ls_shift/su_max            0.003
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0173P)²+6.6711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0682
_refine_ls_wR_factor_ref           0.0694
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O8-H8
 0.84 with sigma of 0.02
 C51B-C46B \\sim C47B-C46B \\sim C46A-C51A \\sim C46A-C47A \\sim C53-C52 \\sim
C57-C52 \\sim C35B-C34B
 \\sim C39B-C34B \\sim C39A-C34A \\sim C34A-C35A \\sim C45B-C40B \\sim
C40B-C41B \\sim C45A-C40A \\sim C41A-
 C40A
 with sigma of 0.02
 C51B-C50B \\sim C47B-C48B \\sim C49B-C48B \\sim C50B-C49B \\sim C50A-C51A
\\sim C50A-C49A \\sim C49A-
 C48A \\sim C48A-C47A \\sim C54-C53 \\sim C54-C55 \\sim C55-C56 \\sim C56-C57
\\sim C36B-C35B \\sim C37B-
 C36B \\sim C37B-C38B \\sim C39B-C38B \\sim C39A-C38A \\sim C37A-C38A \\sim
C37A-C36A \\sim C36A-C35A ~
 C44B-C45B \\sim C44B-C43B \\sim C43B-C42B \\sim C42B-C41B \\sim C45A-C44A
\\sim C44A-C43A \\sim C43A-
 C42A \\sim C41A-C42A
 with sigma of 0.02
 C46B-B \\sim C46A-B \\sim C52-B \\sim C34B-B \\sim C34A-B \\sim C40B-B \\sim
C40A-B
 with sigma of 0.02
 C2S-C1S \\sim C4SB-C3SB \\sim C3S-C4S
 with sigma of 0.02
 O1S-C3SB \\sim O1S-C3S
 with sigma of 0.02
 N3-C8A \\sim N3-C8B \\sim N2B-C5B \\sim N2A-C5A \\sim N2A-C4 \\sim N2B-C4
 with sigma of 0.02
 N5A-C21A \\sim N5B-C21B \\sim N5A-C25A \\sim N5B-C25B
 with sigma of 0.02
 La-N5B \\sim La-N5A
 with sigma of 0.02
 La-O2B \\sim La-O2A
 with sigma of 0.02
 C8B-C7B \\sim C8A-C7A \\sim C6B-C5B \\sim C6A-C5A
 with sigma of 0.02
 C26-C25A \\sim C26-C25B
 with sigma of 0.02
 O2A-C7A \\sim O2B-C7B \\sim O2B-C6B \\sim O2A-C6A
 with sigma of 0.02
 La-N2A \\sim La-N2B
 with sigma of 0.02
 C21A-C20A \\sim C21B-C20B
 with sigma of 0.02
 C22A-C21A \\sim C22B-C21B \\sim C23A-C22A \\sim C24B-C23B \\sim C24A-C23A
\\sim C23B-C22B \\sim C25A-
 C24A \\sim C25B-C24B
 with sigma of 0.02
 N1SB-C5SB \\sim N1SA-C5SA
 with sigma of 0.02
 C6SB-C5SB \\sim C6SA-C5SA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(N3) = Uanis(N2A) = Uanis(N2B)
4. Rigid body (RIGU) restrains
 O1S, C1S, C2S, C3S, C4S, C3SB, C4SB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1SA, C5SA, C6SA, N1SB, C5SB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C3SB)=Sof(H3SC)=Sof(H3SD)=Sof(C4SB)=Sof(H4SD)=Sof(H4SE)=Sof(H4SF)=
 Sof(C46B)=Sof(C47B)=Sof(H47B)=Sof(C48B)=Sof(H48B)=Sof(C49B)=Sof(H49B)=
 Sof(C50B)=Sof(H50B)=Sof(C51B)=Sof(H51B)=Sof(C34B)=Sof(C39B)=Sof(H39B)=
 Sof(C38B)=Sof(H38B)=Sof(C37B)=Sof(H37B)=Sof(C36B)=Sof(H36B)=Sof(C35B)=
 Sof(H35B)=Sof(C40B)=Sof(C45B)=Sof(H45B)=Sof(C44B)=Sof(H44B)=Sof(C43B)=
 Sof(H43B)=Sof(C42B)=Sof(H42B)=Sof(C41B)=Sof(H41B)=1-FVAR(1)
 Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=Sof(C34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=
 Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=
 Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=
 Sof(C46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=
 Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=FVAR(1)
 Sof(H4BC)=Sof(H4BD)=Sof(O2B)=Sof(N2B)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6B)=
 Sof(H6BA)=Sof(H6BB)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=
 Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C21B)=Sof(N5B)=Sof(C25B)=Sof(C24B)=Sof(H24B)=
 Sof(C23B)=Sof(H23B)=Sof(C22B)=Sof(H22B)=1-FVAR(2)
 Sof(H4AA)=Sof(H4AB)=Sof(O2A)=Sof(N2A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=
 Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C25A)=Sof(N5A)=Sof(C21A)=Sof(C22A)=Sof(H22A)=
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=FVAR(2)
 Sof(N1SB)=Sof(C5SB)=Sof(C6SB)=Sof(H6SD)=Sof(H6SE)=Sof(H6SF)=1-FVAR(3)
 Sof(N1SA)=Sof(C5SA)=Sof(C6SA)=Sof(H6SA)=Sof(H6SB)=Sof(H6SC)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4AA,H4AB), C4(H4BC,H4BD), C9(H9A,
 H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C27(H27A,
 H27B), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB),
 C20A(H20A,H20B), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB), C8B(H8BA,
 H8BB), C20B(H20C,H20D), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C3SB(H3SC,H3SD)
6.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C29(H29), C30(H30), C31(H31), C22A(H22A),
 C23A(H23A), C24A(H24A), C24B(H24B), C23B(H23B), C22B(H22B), C53(H53), C54(H54),
  C55(H55), C56(H56), C57(H57), C35A(H35A), C36A(H36A), C37A(H37A), C38A(H38A),
 C39A(H39A), C41A(H41A), C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A),
 C47A(H47A), C48A(H48A), C49A(H49A), C50A(H50A), C51A(H51A), C47B(H47B),
 C48B(H48B), C49B(H49B), C50B(H50B), C51B(H51B), C39B(H39B), C38B(H38B),
 C37B(H37B), C36B(H36B), C35B(H35B), C45B(H45B), C44B(H44B), C43B(H43B),
 C42B(H42B), C41B(H41B)
6.c Fitted hexagon refined as free rotating group:
 C25A(N5A,C21A,C22A,C23A,C24A), C21B(N5B,C25B,C24B,C23B,C22B), C46A(C47A,C48A,
 C49A,C50A,C51A), C34B(C39B,C38B,C37B,C36B,C35B), C40B(C45B,C44B,C43B,C42B,C41B)
6.d Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC), C4SB(H4SD,H4SE,H4SF), C6SA(H6SA,
 H6SB,H6SC), C6SB(H6SD,H6SE,H6SF)
;
_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
 La La 0.82561(2) 0.37850(2) 0.68793(2) 0.02326(4) Uani 1 1 d D . . . .
 O1 O 0.80411(10) 0.27793(11) 0.78298(9) 0.0372(4) Uani 1 1 d . U . . .
 O3 O 0.96157(8) 0.39121(10) 0.66379(8) 0.0266(3) Uani 1 1 d . U . . .
 O4 O 0.82201(9) 0.52097(11) 0.73217(9) 0.0339(4) Uani 1 1 d . U . . .
 O5 O 0.85714(11) 0.63125(11) 0.80219(11) 0.0475(5) Uani 1 1 d . U . . .
 O6 O 0.84053(8) 0.28439(10) 0.59550(8) 0.0295(3) Uani 1 1 d . U . . .
 O7 O 0.82432(10) 0.16605(12) 0.53393(10) 0.0428(4) Uani 1 1 d . U . . .
 O8 O 1.03956(11) 0.80408(11) 0.46960(9) 0.0396(4) Uani 1 1 d D U . . .
 H8 H 1.0850(11) 0.814(2) 0.4712(19) 0.059 Uiso 1 1 d D U . . .
 O9 O 1.07879(11) 0.70473(13) 0.54723(9) 0.0423(4) Uani 1 1 d . U . . .
 N1 N 0.93226(10) 0.25921(12) 0.74848(9) 0.0249(4) Uani 1 1 d . U . . .
 N3 N 0.84793(10) 0.48777(13) 0.58058(9) 0.0295(3) Uani 1 1 d D U . . .
 N4 N 0.92524(11) 0.42184(12) 0.80168(9) 0.0265(4) Uani 1 1 d . U . . .
 N6 N 0.93491(11) 0.66197(13) 0.54717(9) 0.0317(4) Uani 1 1 d . U . . .
 C1 C 0.88799(13) 0.18137(14) 0.74930(12) 0.0286(5) Uani 1 1 d . U . . .
 H1A H 0.921176 0.133559 0.766864 0.034 Uiso 1 1 calc R U . . .
 H1B H 0.862320 0.167183 0.702858 0.034 Uiso 1 1 calc R U . . .
 C2 C 0.83150(14) 0.19255(15) 0.79259(12) 0.0329(5) Uani 1 1 d . U . . .
 H2A H 0.790599 0.151497 0.779111 0.039 Uiso 1 1 calc R U . . .
 H2B H 0.854675 0.182791 0.840437 0.039 Uiso 1 1 calc R U . . .
 C3 C 0.7562(2) 0.29920(19) 0.82693(17) 0.0533(8) Uani 1 1 d . U . . .
 H3A H 0.784810 0.304863 0.873636 0.064 Uiso 1 1 calc R U . . .
 H3B H 0.718621 0.254264 0.825763 0.064 Uiso 1 1 calc R U . . .
 C4 C 0.7193(2) 0.38254(19) 0.8028(2) 0.0637(10) Uani 1 1 d D U . . .
 H4AA H 0.676739 0.391035 0.824263 0.076 Uiso 0.540(6) 1 calc R U P A 1
 H4AB H 0.754730 0.429285 0.817753 0.076 Uiso 0.540(6) 1 calc R U P A 1
 H4BC H 0.755553 0.429396 0.813304 0.076 Uiso 0.460(6) 1 calc R U P A 2
 H4BD H 0.678695 0.393901 0.826198 0.076 Uiso 0.460(6) 1 calc R U P A 2
 C9 C 0.91503(14) 0.45958(16) 0.55882(12) 0.0341(5) Uani 1 1 d . U . . .
 H9A H 0.926997 0.500851 0.526092 0.041 Uiso 1 1 calc R U . . .
 H9B H 0.905466 0.403977 0.535979 0.041 Uiso 1 1 calc R U . . .
 C10 C 0.98032(13) 0.45153(16) 0.61738(13) 0.0336(5) Uani 1 1 d . U . . .
 H10A H 1.024313 0.431982 0.601401 0.040 Uiso 1 1 calc R U . . .
 H10B H 0.991725 0.507264 0.639624 0.040 Uiso 1 1 calc R U . . .
 C11 C 1.01914(11) 0.33169(16) 0.69134(12) 0.0306(5) Uani 1 1 d . U . . .
 H11A H 1.048809 0.353653 0.734201 0.037 Uiso 1 1 calc R U . . .
 H11B H 1.052282 0.323507 0.659681 0.037 Uiso 1 1 calc R U . . .
 C12 C 0.98379(12) 0.24847(15) 0.70311(12) 0.0311(5) Uani 1 1 d . U . . .
 H12A H 0.956772 0.225329 0.659612 0.037 Uiso 1 1 calc R U . . .
 H12B H 1.022643 0.207250 0.722947 0.037 Uiso 1 1 calc R U . . .
 C13 C 0.97469(13) 0.27825(14) 0.81736(11) 0.0306(5) Uani 1 1 d . U . . .
 H13A H 1.025406 0.255824 0.822136 0.037 Uiso 1 1 calc R U . . .
 H13B H 0.951480 0.248032 0.850113 0.037 Uiso 1 1 calc R U . . .
 C14 C 0.97911(13) 0.37125(15) 0.83455(11) 0.0296(5) Uani 1 1 d . U . . .
 C15 C 1.03516(16) 0.40095(17) 0.88594(13) 0.0407(6) Uani 1 1 d . U . . .
 H15 H 1.073161 0.363788 0.907684 0.049 Uiso 1 1 calc R U . . .
 C16 C 1.03503(17) 0.48540(18) 0.90517(14) 0.0460(7) Uani 1 1 d . U . . .
 H16 H 1.072652 0.506989 0.940333 0.055 Uiso 1 1 calc R U . . .
 C17 C 0.97905(16) 0.53736(16) 0.87206(13) 0.0397(6) Uani 1 1 d . U . . .
 H17 H 0.977230 0.595312 0.884510 0.048 Uiso 1 1 calc R U . . .
 C18 C 0.92593(14) 0.50436(15) 0.82088(12) 0.0305(5) Uani 1 1 d . U . . .
 C19 C 0.86374(14) 0.55801(15) 0.78290(13) 0.0325(5) Uani 1 1 d . U . . .
 C26 C 0.80371(13) 0.22003(15) 0.57084(12) 0.0329(5) Uani 1 1 d D U . . .
 C27 C 0.85142(13) 0.57988(15) 0.59844(11) 0.0299(5) Uani 1 1 d . U . . .
 H27A H 0.891462 0.588159 0.638643 0.036 Uiso 1 1 calc R U . . .
 H27B H 0.804479 0.595899 0.610874 0.036 Uiso 1 1 calc R U . . .
 C28 C 0.86441(14) 0.63964(15) 0.54416(12) 0.0328(5) Uani 1 1 d . U . . .
 C29 C 0.80663(15) 0.67058(16) 0.49407(12) 0.0355(5) Uani 1 1 d . U . . .
 H29 H 0.757195 0.653807 0.492991 0.043 Uiso 1 1 calc R U . . .
 C30 C 0.82224(16) 0.72591(16) 0.44609(12) 0.0378(6) Uani 1 1 d . U . . .
 H30 H 0.783887 0.746610 0.411177 0.045 Uiso 1 1 calc R U . . .
 C31 C 0.89468(16) 0.75051(15) 0.44991(12) 0.0358(5) Uani 1 1 d . U . . .
 H31 H 0.906972 0.789204 0.418253 0.043 Uiso 1 1 calc R U . . .
 C32 C 0.94904(14) 0.71718(15) 0.50122(11) 0.0322(5) Uani 1 1 d . U . . .
 C33 C 1.02943(15) 0.74065(16) 0.50898(11) 0.0341(5) Uani 1 1 d . U . . .
 O2A O 0.7112(4) 0.4648(5) 0.6204(3) 0.0270(13) Uani 0.540(6) 1 d D U P A 1
 N2A N 0.6971(2) 0.3869(3) 0.7399(3) 0.0295(3) Uani 0.540(6) 1 d D U P A 1
 C5A C 0.6638(4) 0.4724(4) 0.7206(4) 0.0332(14) Uani 0.540(6) 1 d D U P A 1
 H5AA H 0.698793 0.517376 0.740911 0.040 Uiso 0.540(6) 1 calc R U P A 1
 H5AB H 0.618070 0.478913 0.737832 0.040 Uiso 0.540(6) 1 calc R U P A 1
 C6A C 0.6463(3) 0.4813(5) 0.6452(4) 0.0356(16) Uani 0.540(6) 1 d D U P A 1
 H6AA H 0.607055 0.440667 0.625109 0.043 Uiso 0.540(6) 1 calc R U P A 1
 H6AB H 0.628385 0.539432 0.632476 0.043 Uiso 0.540(6) 1 calc R U P A 1
 C7A C 0.7059(5) 0.4946(6) 0.5538(4) 0.0293(17) Uani 0.540(6) 1 d D U P A 1
 H7AA H 0.698057 0.556762 0.552093 0.035 Uiso 0.540(6) 1 calc R U P A 1
 H7AB H 0.663318 0.467470 0.523365 0.035 Uiso 0.540(6) 1 calc R U P A 1
 C8A C 0.7765(5) 0.4731(9) 0.5313(5) 0.027(2) Uani 0.540(6) 1 d D U P A 1
 H8AA H 0.774376 0.412447 0.518315 0.033 Uiso 0.540(6) 1 calc R U P A 1
 H8AB H 0.777574 0.506607 0.490466 0.033 Uiso 0.540(6) 1 calc R U P A 1
 C20A C 0.6373(4) 0.3228(5) 0.7197(4) 0.0346(15) Uani 0.540(6) 1 d D U P A 1
 H20A H 0.631625 0.290717 0.760111 0.042 Uiso 0.540(6) 1 calc R U P A 1
 H20B H 0.590245 0.352864 0.702171 0.042 Uiso 0.540(6) 1 calc R U P A 1
 C25A C 0.72913(14) 0.2100(3) 0.5964(2) 0.0169(11) Uani 0.540(6) 1 d DG U P A
 1
 N5A N 0.71556(19) 0.2673(3) 0.6442(2) 0.0236(11) Uani 0.540(6) 1 d DG U P A 1
 C21A C 0.6508(2) 0.2615(2) 0.6679(2) 0.0261(12) Uani 0.540(6) 1 d DG U P A 1
 C22A C 0.59962(14) 0.1984(2) 0.6438(2) 0.0311(11) Uani 0.540(6) 1 d DG U P A
 1
 H22A H 0.555361 0.194396 0.659978 0.037 Uiso 0.540(6) 1 calc R U P A 1
 C23A C 0.61320(14) 0.14109(17) 0.5960(2) 0.0320(12) Uani 0.540(6) 1 d DG U P A
 1
 H23A H 0.578216 0.097951 0.579495 0.038 Uiso 0.540(6) 1 calc R U P A 1
 C24A C 0.67795(15) 0.14692(19) 0.5723(2) 0.0257(10) Uani 0.540(6) 1 d DG U P A
 1
 H24A H 0.687232 0.107769 0.539599 0.031 Uiso 0.540(6) 1 calc R U P A 1
 O2B O 0.7165(4) 0.4519(6) 0.6007(3) 0.0247(14) Uani 0.460(6) 1 d D U P A 2
 N2B N 0.6849(3) 0.3776(3) 0.7171(3) 0.0295(3) Uani 0.460(6) 1 d D U P A 2
 C5B C 0.6532(4) 0.4604(5) 0.6912(5) 0.0347(17) Uani 0.460(6) 1 d D U P A 2
 H5BA H 0.685886 0.506785 0.712685 0.042 Uiso 0.460(6) 1 calc R U P A 2
 H5BB H 0.604395 0.467921 0.702695 0.042 Uiso 0.460(6) 1 calc R U P A 2
 C6B C 0.6449(4) 0.4648(6) 0.6158(5) 0.0396(19) Uani 0.460(6) 1 d D U P A 2
 H6BA H 0.610217 0.420486 0.593757 0.048 Uiso 0.460(6) 1 calc R U P A 2
 H6BB H 0.625139 0.520934 0.598958 0.048 Uiso 0.460(6) 1 calc R U P A 2
 C7B C 0.7169(5) 0.4823(7) 0.5340(4) 0.027(2) Uani 0.460(6) 1 d D U P A 2
 H7BA H 0.709243 0.544546 0.531510 0.033 Uiso 0.460(6) 1 calc R U P A 2
 H7BB H 0.677143 0.454876 0.500654 0.033 Uiso 0.460(6) 1 calc R U P A 2
 C8B C 0.7912(6) 0.4601(9) 0.5203(6) 0.026(2) Uani 0.460(6) 1 d D U P A 2
 H8BA H 0.794703 0.398239 0.513192 0.031 Uiso 0.460(6) 1 calc R U P A 2
 H8BB H 0.798858 0.489909 0.479518 0.031 Uiso 0.460(6) 1 calc R U P A 2
 C20B C 0.6333(5) 0.3059(5) 0.6940(5) 0.0328(17) Uani 0.460(6) 1 d D U P A 2
 H20C H 0.633840 0.267645 0.732632 0.039 Uiso 0.460(6) 1 calc R U P A 2
 H20D H 0.582725 0.329292 0.680357 0.039 Uiso 0.460(6) 1 calc R U P A 2
 C21B C 0.6486(2) 0.2548(3) 0.6379(2) 0.0243(14) Uani 0.460(6) 1 d DG U P A 2
 N5B N 0.7188(2) 0.2564(3) 0.6240(2) 0.0287(16) Uani 0.460(6) 1 d DG U P A 2
 C25B C 0.73532(16) 0.2038(4) 0.5744(3) 0.037(2) Uani 0.460(6) 1 d DG U P A 2
 C24B C 0.68173(19) 0.1497(3) 0.5388(2) 0.0277(12) Uani 0.460(6) 1 d DG U P A
 2
 H24B H 0.693055 0.113812 0.504934 0.033 Uiso 0.460(6) 1 calc R U P A 2
 C23B C 0.61159(16) 0.1482(2) 0.5527(3) 0.0294(13) Uani 0.460(6) 1 d DG U P A
 2
 H23B H 0.574963 0.111238 0.528407 0.035 Uiso 0.460(6) 1 calc R U P A 2
 C22B C 0.59502(14) 0.2008(2) 0.6023(3) 0.0294(13) Uani 0.460(6) 1 d DG U P A
 2
 H22B H 0.547076 0.199713 0.611820 0.035 Uiso 0.460(6) 1 calc R U P A 2
 O1S O 0.69374(11) 0.93747(13) 0.50731(11) 0.0486(5) Uani 1 1 d D U . . .
 C1S C 0.59424(18) 0.8954(2) 0.55555(18) 0.0552(8) Uani 1 1 d D U . . .
 H1SA H 0.586050 0.953806 0.568807 0.083 Uiso 1 1 calc R U . . .
 H1SB H 0.579342 0.855805 0.587300 0.083 Uiso 1 1 calc R U . . .
 H1SC H 0.564881 0.884686 0.510311 0.083 Uiso 1 1 calc R U . . .
 C2S C 0.67393(15) 0.88306(18) 0.55589(15) 0.0427(6) Uani 1 1 d D U . . .
 H2SA H 0.704103 0.896339 0.600930 0.051 Uiso 1 1 calc R U . . .
 H2SB H 0.683139 0.823230 0.545264 0.051 Uiso 1 1 calc R U . . .
 C3S C 0.7653(5) 0.9447(8) 0.4990(6) 0.049(2) Uani 0.496(2) 1 d D U P B 1
 H3SA H 0.786092 0.887261 0.496418 0.058 Uiso 0.496(2) 1 calc R U P B 1
 H3SB H 0.795351 0.973676 0.538670 0.058 Uiso 0.496(2) 1 calc R U P B 1
 C4S C 0.7703(5) 0.9934(6) 0.4370(4) 0.0529(17) Uani 0.496(2) 1 d D U P B 1
 H4SA H 0.739503 0.965904 0.397656 0.079 Uiso 0.496(2) 1 calc R U P B 1
 H4SB H 0.821716 0.994430 0.432005 0.079 Uiso 0.496(2) 1 calc R U P B 1
 H4SC H 0.753048 1.051612 0.440686 0.079 Uiso 0.496(2) 1 calc R U P B 1
 C3SB C 0.7745(5) 0.9205(7) 0.5170(5) 0.043(2) Uani 0.504(2) 1 d D U P B 2
 H3SC H 0.784295 0.858682 0.519567 0.052 Uiso 0.504(2) 1 calc R U P B 2
 H3SD H 0.801723 0.947263 0.559038 0.052 Uiso 0.504(2) 1 calc R U P B 2
 C4SB C 0.7986(4) 0.9591(4) 0.4559(3) 0.0392(13) Uani 0.504(2) 1 d D U P B 2
 H4SD H 0.768774 0.934818 0.414675 0.059 Uiso 0.504(2) 1 calc R U P B 2
 H4SE H 0.850793 0.946343 0.458357 0.059 Uiso 0.504(2) 1 calc R U P B 2
 H4SF H 0.791507 1.020746 0.455780 0.059 Uiso 0.504(2) 1 calc R U P B 2
 C52 C 0.67707(12) 0.51599(15) 0.28615(12) 0.0289(5) Uani 1 1 d D U . . .
 C53 C 0.74237(13) 0.53985(16) 0.33059(15) 0.0392(6) Uani 1 1 d D U . . .
 H53 H 0.740029 0.555566 0.375088 0.047 Uiso 1 1 calc R U . . .
 C54 C 0.81007(14) 0.54156(19) 0.3126(2) 0.0629(11) Uani 1 1 d D U . . .
 H54 H 0.852848 0.558170 0.344610 0.076 Uiso 1 1 calc R U . . .
 C55 C 0.81601(15) 0.51937(17) 0.2486(2) 0.0627(11) Uani 1 1 d D U . . .
 H55 H 0.862417 0.521306 0.236009 0.075 Uiso 1 1 calc R U . . .
 C56 C 0.75332(15) 0.4942(2) 0.20309(17) 0.0502(8) Uani 1 1 d D U . . .
 H56 H 0.756366 0.477827 0.158907 0.060 Uiso 1 1 calc R U . . .
 C57 C 0.68555(13) 0.4931(2) 0.22233(13) 0.0422(6) Uani 1 1 d D U . . .
 H57 H 0.643071 0.475755 0.190256 0.051 Uiso 1 1 calc R U . . .
 B B 0.59751(13) 0.51585(16) 0.30920(12) 0.0256(5) Uani 1 1 d D U . . .
 C34A C 0.5313(2) 0.4898(3) 0.2492(2) 0.0233(9) Uani 0.496(2) 1 d D U P B 1
 C35A C 0.5043(2) 0.4066(3) 0.2395(2) 0.0283(10) Uani 0.496(2) 1 d D U P B 1
 H35A H 0.525068 0.364432 0.271332 0.034 Uiso 0.496(2) 1 calc R U P B 1
 C36A C 0.4484(3) 0.3830(3) 0.1853(2) 0.0332(10) Uani 0.496(2) 1 d D U P B 1
 H36A H 0.430851 0.326212 0.181609 0.040 Uiso 0.496(2) 1 calc R U P B 1
 C37A C 0.4184(2) 0.4420(3) 0.1368(2) 0.0312(10) Uani 0.496(2) 1 d D U P B 1
 H37A H 0.381823 0.425878 0.098730 0.037 Uiso 0.496(2) 1 calc R U P B 1
 C38A C 0.4433(4) 0.5257(4) 0.1452(4) 0.0299(15) Uani 0.496(2) 1 d D U P B 1
 H38A H 0.422444 0.568119 0.113696 0.036 Uiso 0.496(2) 1 calc R U P B 1
 C39A C 0.4981(2) 0.5462(4) 0.1994(2) 0.0255(10) Uani 0.496(2) 1 d D U P B 1
 H39A H 0.514610 0.603421 0.203284 0.031 Uiso 0.496(2) 1 calc R U P B 1
 C40A C 0.6031(2) 0.4419(3) 0.3710(2) 0.0226(9) Uani 0.496(2) 1 d D U P B 1
 C41A C 0.6602(3) 0.3832(4) 0.3946(2) 0.0268(12) Uani 0.496(2) 1 d D U P B 1
 H41A H 0.703698 0.386034 0.377135 0.032 Uiso 0.496(2) 1 calc R U P B 1
 C42A C 0.6557(2) 0.3217(3) 0.4420(2) 0.0258(9) Uani 0.496(2) 1 d D U P B 1
 H42A H 0.694670 0.281952 0.454895 0.031 Uiso 0.496(2) 1 calc R U P B 1
 C43A C 0.5942(2) 0.3179(3) 0.4707(2) 0.0272(9) Uani 0.496(2) 1 d D U P B 1
 H43A H 0.591392 0.276728 0.504097 0.033 Uiso 0.496(2) 1 calc R U P B 1
 C44A C 0.5371(2) 0.3750(3) 0.4498(2) 0.0295(10) Uani 0.496(2) 1 d D U P B 1
 H44A H 0.494788 0.373205 0.469037 0.035 Uiso 0.496(2) 1 calc R U P B 1
 C45A C 0.5418(2) 0.4350(3) 0.4007(2) 0.0276(9) Uani 0.496(2) 1 d D U P B 1
 H45A H 0.501607 0.472866 0.386640 0.033 Uiso 0.496(2) 1 calc R U P B 1
 C46A C 0.59738(18) 0.61282(14) 0.34139(16) 0.0277(10) Uani 0.496(2) 1 d DG U P B
 1
 C47A C 0.60911(19) 0.67997(19) 0.30068(12) 0.0325(10) Uani 0.496(2) 1 d DG U P B
 1
 H47A H 0.615137 0.669362 0.256278 0.039 Uiso 0.496(2) 1 calc R U P B 1
 C48A C 0.61204(19) 0.76265(16) 0.32493(15) 0.0336(11) Uani 0.496(2) 1 d DG U P B
 1
 H48A H 0.620067 0.808541 0.297109 0.040 Uiso 0.496(2) 1 calc R U P B 1
 C49A C 0.6032(2) 0.77817(15) 0.38990(16) 0.0339(11) Uani 0.496(2) 1 d DG U P B
 1
 H49A H 0.605234 0.834678 0.406480 0.041 Uiso 0.496(2) 1 calc R U P B 1
 C50A C 0.5915(2) 0.7110(2) 0.43062(13) 0.033(2) Uani 0.496(2) 1 d DG U P B 1
 H50A H 0.585472 0.721637 0.475021 0.040 Uiso 0.496(2) 1 calc R U P B 1
 C51A C 0.58856(19) 0.62835(18) 0.40636(15) 0.0290(10) Uani 0.496(2) 1 d DG U P B
 1
 H51A H 0.580541 0.582458 0.434191 0.035 Uiso 0.496(2) 1 calc R U P B 1
 C46B C 0.5884(2) 0.5814(3) 0.3707(2) 0.0211(8) Uani 0.504(2) 1 d D U P B 2
 C47B C 0.6231(2) 0.6608(3) 0.3819(2) 0.0224(8) Uani 0.504(2) 1 d D U P B 2
 H47B H 0.652376 0.678778 0.351460 0.027 Uiso 0.504(2) 1 calc R U P B 2
 C48B C 0.6176(4) 0.7152(4) 0.4346(3) 0.0245(13) Uani 0.504(2) 1 d D U P B 2
 H48B H 0.641820 0.768656 0.438996 0.029 Uiso 0.504(2) 1 calc R U P B 2
 C49B C 0.5759(2) 0.6901(3) 0.4809(2) 0.0270(9) Uani 0.504(2) 1 d D U P B 2
 H49B H 0.572178 0.725738 0.517592 0.032 Uiso 0.504(2) 1 calc R U P B 2
 C50B C 0.5400(2) 0.6119(3) 0.4723(2) 0.0254(9) Uani 0.504(2) 1 d D U P B 2
 H50B H 0.510803 0.594143 0.502840 0.030 Uiso 0.504(2) 1 calc R U P B 2
 C51B C 0.5469(2) 0.5598(3) 0.4188(2) 0.0225(8) Uani 0.504(2) 1 d D U P B 2
 H51B H 0.522204 0.506598 0.414374 0.027 Uiso 0.504(2) 1 calc R U P B 2
 C34B C 0.53098(14) 0.55257(16) 0.23727(12) 0.0209(8) Uani 0.504(2) 1 d DG U P B
 -2
 C39B C 0.49667(18) 0.49511(13) 0.18878(16) 0.0262(10) Uani 0.504(2) 1 d DG U P B
 -2
 H39B H 0.504740 0.435928 0.195695 0.031 Uiso 0.504(2) 1 calc R U P B -2
 C38B C 0.4505(2) 0.52424(17) 0.13019(15) 0.023(2) Uani 0.504(2) 1 d DG U P B
 -2
 H38B H 0.427094 0.484966 0.097050 0.028 Uiso 0.504(2) 1 calc R U P B -2
 C37B C 0.43873(16) 0.61083(19) 0.12007(12) 0.0268(9) Uani 0.504(2) 1 d DG U P B
 -2
 H37B H 0.407206 0.630741 0.080022 0.032 Uiso 0.504(2) 1 calc R U P B -2
 C36B C 0.47304(15) 0.66830(14) 0.16855(13) 0.0246(9) Uani 0.504(2) 1 d DG U P B
 -2
 H36B H 0.464964 0.727479 0.161640 0.030 Uiso 0.504(2) 1 calc R U P B -2
 C35B C 0.51916(15) 0.63917(15) 0.22715(12) 0.0231(8) Uani 0.504(2) 1 d DG U P B
 -2
 H35B H 0.542610 0.678442 0.260286 0.028 Uiso 0.504(2) 1 calc R U P B -2
 C40B C 0.57802(15) 0.41875(15) 0.33116(15) 0.0228(8) Uani 0.504(2) 1 d DG U P B
 -2
 C45B C 0.50715(13) 0.38532(17) 0.32107(14) 0.0268(9) Uani 0.504(2) 1 d DG U P B
 -2
 H45B H 0.467042 0.414571 0.293520 0.032 Uiso 0.504(2) 1 calc R U P B -2
 C44B C 0.49496(12) 0.30909(18) 0.35129(16) 0.0324(10) Uani 0.504(2) 1 d DG U P B
 -2
 H44B H 0.446519 0.286237 0.344388 0.039 Uiso 0.504(2) 1 calc R U P B -2
 C43B C 0.55364(16) 0.26629(15) 0.39160(15) 0.0311(10) Uani 0.504(2) 1 d DG U P B
 -2
 H43B H 0.545306 0.214186 0.412249 0.037 Uiso 0.504(2) 1 calc R U P B -2
 C42B C 0.62451(13) 0.29972(18) 0.40169(16) 0.0296(10) Uani 0.504(2) 1 d DG U P B
 -2
 H42B H 0.664617 0.270468 0.429240 0.036 Uiso 0.504(2) 1 calc R U P B -2
 C41B C 0.63670(11) 0.37595(19) 0.37147(17) 0.0232(11) Uani 0.504(2) 1 d DG U P B
 -2
 H41B H 0.685141 0.398803 0.378372 0.028 Uiso 0.504(2) 1 calc R U P B -2
 N1SA N 0.8391(2) 0.7730(2) 0.6560(2) 0.0622(10) Uani 0.820(6) 1 d D U P C 1
 C5SA C 0.7936(2) 0.7641(2) 0.6839(2) 0.0560(11) Uani 0.820(6) 1 d D U P C 1
 C6SA C 0.7348(4) 0.7561(5) 0.7201(4) 0.080(2) Uani 0.820(6) 1 d D U P C 1
 H6SA H 0.689329 0.738602 0.689044 0.120 Uiso 0.820(6) 1 calc R U P C 1
 H6SB H 0.726893 0.810956 0.740195 0.120 Uiso 0.820(6) 1 calc R U P C 1
 H6SC H 0.748361 0.713497 0.755611 0.120 Uiso 0.820(6) 1 calc R U P C 1
 N1SB N 0.6782(11) 0.6917(11) 0.6181(8) 0.068(5) Uani 0.180(6) 1 d D U P C 2
 C5SB C 0.6978(12) 0.7139(10) 0.6713(8) 0.055(5) Uani 0.180(6) 1 d D U P C 2
 C6SB C 0.7169(19) 0.7472(19) 0.7391(12) 0.071(10) Uani 0.180(6) 1 d D U P C
 2
 H6SD H 0.700825 0.806456 0.739181 0.107 Uiso 0.180(6) 1 calc R U P C 2
 H6SE H 0.770508 0.744152 0.755644 0.107 Uiso 0.180(6) 1 calc R U P C 2
 H6SF H 0.692364 0.713538 0.768370 0.107 Uiso 0.180(6) 1 calc R U P C 2


_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
 La O1 2.5983(16) . ?
 La O3 2.6781(14) . ?
 La O4 2.4249(17) . ?
 La O6 2.4589(17) . ?
 La N1 2.8150(17) . ?
 La N4 2.7248(19) . ?
 La O2A 2.644(7) . ?
 La N2A 2.810(4) . ?
 La N5A 2.693(2) . ?
 La O2B 2.655(7) . ?
 La N2B 2.798(5) . ?
 La N5B 2.868(3) . ?
 O1 C2 1.436(3) . ?
 O1 C3 1.430(3) . ?
 O3 C10 1.435(3) . ?
 O3 C11 1.442(3) . ?
 O4 C19 1.291(3) . ?
 O5 C19 1.233(3) . ?
 O6 C26 1.265(3) . ?
 O7 C26 1.248(3) . ?
 O8 H8 0.852(18) . ?
 O8 C33 1.320(3) . ?
 O9 C33 1.209(3) . ?
 N1 C1 1.478(3) . ?
 N1 C12 1.475(3) . ?
 N1 C13 1.486(3) . ?
 N3 C9 1.476(3) . ?
 N3 C27 1.494(3) . ?
 N3 C8A 1.499(9) . ?
 N3 C8B 1.502(10) . ?
 N4 C14 1.340(3) . ?
 N4 C18 1.357(3) . ?
 N6 C28 1.343(3) . ?
 N6 C32 1.344(3) . ?
 C1 H1A 0.9900 . ?
 C1 H1B 0.9900 . ?
 C1 C2 1.517(4) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C4 1.513(4) . ?
 C4 H4AA 0.9900 . ?
 C4 H4AB 0.9900 . ?
 C4 H4BC 0.9900 . ?
 C4 H4BD 0.9900 . ?
 C4 N2A 1.263(6) . ?
 C4 N2B 1.729(7) . ?
 C9 H9A 0.9900 . ?
 C9 H9B 0.9900 . ?
 C9 C10 1.513(4) . ?
 C10 H10A 0.9900 . ?
 C10 H10B 0.9900 . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C12 1.508(3) . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C13 H13A 0.9900 . ?
 C13 H13B 0.9900 . ?
 C13 C14 1.505(3) . ?
 C14 C15 1.390(3) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.387(4) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.380(4) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.375(4) . ?
 C18 C19 1.504(3) . ?
 C26 C25A 1.586(4) . ?
 C26 C25B 1.311(4) . ?
 C27 H27A 0.9900 . ?
 C27 H27B 0.9900 . ?
 C27 C28 1.511(3) . ?
 C28 C29 1.400(3) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.386(4) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.384(4) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.391(4) . ?
 C32 C33 1.511(4) . ?
 O2A C6A 1.425(7) . ?
 O2A C7A 1.420(8) . ?
 N2A C5A 1.497(7) . ?
 N2A C20A 1.492(8) . ?
 C5A H5AA 0.9900 . ?
 C5A H5AB 0.9900 . ?
 C5A C6A 1.509(8) . ?
 C6A H6AA 0.9900 . ?
 C6A H6AB 0.9900 . ?
 C7A H7AA 0.9900 . ?
 C7A H7AB 0.9900 . ?
 C7A C8A 1.516(9) . ?
 C8A H8AA 0.9900 . ?
 C8A H8AB 0.9900 . ?
 C20A H20A 0.9900 . ?
 C20A H20B 0.9900 . ?
 C20A C21A 1.492(7) . ?
 C25A N5A 1.3900 . ?
 C25A C24A 1.3900 . ?
 N5A C21A 1.3900 . ?
 C21A C22A 1.3900 . ?
 C22A H22A 0.9500 . ?
 C22A C23A 1.3900 . ?
 C23A H23A 0.9500 . ?
 C23A C24A 1.3900 . ?
 C24A H24A 0.9500 . ?
 O2B C6B 1.440(9) . ?
 O2B C7B 1.444(8) . ?
 N2B C5B 1.480(8) . ?
 N2B C20B 1.490(9) . ?
 C5B H5BA 0.9900 . ?
 C5B H5BB 0.9900 . ?
 C5B C6B 1.513(10) . ?
 C6B H6BA 0.9900 . ?
 C6B H6BB 0.9900 . ?
 C7B H7BA 0.9900 . ?
 C7B H7BB 0.9900 . ?
 C7B C8B 1.504(10) . ?
 C8B H8BA 0.9900 . ?
 C8B H8BB 0.9900 . ?
 C20B H20C 0.9900 . ?
 C20B H20D 0.9900 . ?
 C20B C21B 1.475(8) . ?
 C21B N5B 1.3900 . ?
 C21B C22B 1.3900 . ?
 N5B C25B 1.3900 . ?
 C25B C24B 1.3900 . ?
 C24B H24B 0.9500 . ?
 C24B C23B 1.3900 . ?
 C23B H23B 0.9500 . ?
 C23B C22B 1.3900 . ?
 C22B H22B 0.9500 . ?
 O1S C2S 1.416(3) . ?
 O1S C3S 1.378(9) . ?
 O1S C3SB 1.493(9) . ?
 C1S H1SA 0.9800 . ?
 C1S H1SB 0.9800 . ?
 C1S H1SC 0.9800 . ?
 C1S C2S 1.489(4) . ?
 C2S H2SA 0.9900 . ?
 C2S H2SB 0.9900 . ?
 C3S H3SA 0.9900 . ?
 C3S H3SB 0.9900 . ?
 C3S C4S 1.498(10) . ?
 C4S H4SA 0.9800 . ?
 C4S H4SB 0.9800 . ?
 C4S H4SC 0.9800 . ?
 C3SB H3SC 0.9900 . ?
 C3SB H3SD 0.9900 . ?
 C3SB C4SB 1.535(9) . ?
 C4SB H4SD 0.9800 . ?
 C4SB H4SE 0.9800 . ?
 C4SB H4SF 0.9800 . ?
 C52 C53 1.400(3) . ?
 C52 C57 1.391(4) . ?
 C52 B 1.642(3) . ?
 C53 H53 0.9500 . ?
 C53 C54 1.381(4) . ?
 C54 H54 0.9500 . ?
 C54 C55 1.377(5) . ?
 C55 H55 0.9500 . ?
 C55 C56 1.382(5) . ?
 C56 H56 0.9500 . ?
 C56 C57 1.394(4) . ?
 C57 H57 0.9500 . ?
 B C34A 1.592(4) . ?
 B C40A 1.703(5) . ?
 B C46A 1.663(3) . ?
 B C46B 1.660(5) . ?
 B C34B 1.798(3) . ?
 B C40B 1.655(3) . ?
 C34A C35A 1.401(6) . ?
 C34A C39A 1.390(6) . ?
 C35A H35A 0.9500 . ?
 C35A C36A 1.395(6) . ?
 C36A H36A 0.9500 . ?
 C36A C37A 1.383(6) . ?
 C37A H37A 0.9500 . ?
 C37A C38A 1.396(8) . ?
 C38A H38A 0.9500 . ?
 C38A C39A 1.369(8) . ?
 C39A H39A 0.9500 . ?
 C40A C41A 1.411(6) . ?
 C40A C45A 1.401(6) . ?
 C41A H41A 0.9500 . ?
 C41A C42A 1.383(7) . ?
 C42A H42A 0.9500 . ?
 C42A C43A 1.389(6) . ?
 C43A H43A 0.9500 . ?
 C43A C44A 1.385(6) . ?
 C44A H44A 0.9500 . ?
 C44A C45A 1.393(6) . ?
 C45A H45A 0.9500 . ?
 C46A C47A 1.3900 . ?
 C46A C51A 1.3900 . ?
 C47A H47A 0.9500 . ?
 C47A C48A 1.3900 . ?
 C48A H48A 0.9500 . ?
 C48A C49A 1.3900 . ?
 C49A H49A 0.9500 . ?
 C49A C50A 1.3900 . ?
 C50A H50A 0.9500 . ?
 C50A C51A 1.3900 . ?
 C51A H51A 0.9500 . ?
 C46B C47B 1.404(5) . ?
 C46B C51B 1.410(6) . ?
 C47B H47B 0.9500 . ?
 C47B C48B 1.395(6) . ?
 C48B H48B 0.9500 . ?
 C48B C49B 1.398(7) . ?
 C49B H49B 0.9500 . ?
 C49B C50B 1.394(6) . ?
 C50B H50B 0.9500 . ?
 C50B C51B 1.392(6) . ?
 C51B H51B 0.9500 . ?
 C34B C39B 1.3900 . ?
 C34B C35B 1.3900 . ?
 C39B H39B 0.9500 . ?
 C39B C38B 1.3900 . ?
 C38B H38B 0.9500 . ?
 C38B C37B 1.3900 . ?
 C37B H37B 0.9500 . ?
 C37B C36B 1.3900 . ?
 C36B H36B 0.9500 . ?
 C36B C35B 1.3900 . ?
 C35B H35B 0.9500 . ?
 C40B C45B 1.3900 . ?
 C40B C41B 1.3900 . ?
 C45B H45B 0.9500 . ?
 C45B C44B 1.3900 . ?
 C44B H44B 0.9500 . ?
 C44B C43B 1.3900 . ?
 C43B H43B 0.9500 . ?
 C43B C42B 1.3900 . ?
 C42B H42B 0.9500 . ?
 C42B C41B 1.3900 . ?
 C41B H41B 0.9500 . ?
 N1SA C5SA 1.123(6) . ?
 C5SA C6SA 1.447(9) . ?
 C6SA H6SA 0.9800 . ?
 C6SA H6SB 0.9800 . ?
 C6SA H6SC 0.9800 . ?
 N1SB C5SB 1.123(16) . ?
 C5SB C6SB 1.449(19) . ?
 C6SB H6SD 0.9800 . ?
 C6SB H6SE 0.9800 . ?
 C6SB H6SF 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 La O3 118.88(5) . . ?
 O1 La N1 58.10(5) . . ?
 O1 La N4 72.70(6) . . ?
 O1 La O2A 117.87(17) . . ?
 O1 La N2A 58.02(10) . . ?
 O1 La N5A 67.92(10) . . ?
 O1 La O2B 123.23(19) . . ?
 O1 La N2B 62.59(11) . . ?
 O1 La N5B 74.26(12) . . ?
 O3 La N1 61.92(5) . . ?
 O3 La N4 69.11(5) . . ?
 O3 La N2A 166.75(11) . . ?
 O3 La N5A 131.67(10) . . ?
 O3 La N2B 175.69(12) . . ?
 O3 La N5B 123.57(10) . . ?
 O4 La O1 105.45(6) . . ?
 O4 La O3 95.79(5) . . ?
 O4 La O6 149.26(5) . . ?
 O4 La N1 121.83(5) . . ?
 O4 La N4 61.27(6) . . ?
 O4 La O2A 68.59(16) . . ?
 O4 La N2A 73.93(10) . . ?
 O4 La N5A 130.23(11) . . ?
 O4 La O2B 76.61(18) . . ?
 O4 La N2B 79.91(12) . . ?
 O4 La N5B 135.95(12) . . ?
 O6 La O1 105.30(5) . . ?
 O6 La O3 68.89(5) . . ?
 O6 La N1 75.51(5) . . ?
 O6 La N4 129.49(5) . . ?
 O6 La O2A 96.92(13) . . ?
 O6 La N2A 124.10(11) . . ?
 O6 La N5A 63.62(10) . . ?
 O6 La O2B 86.80(16) . . ?
 O6 La N2B 115.00(13) . . ?
 O6 La N5B 55.05(10) . . ?
 N1 La N5B 95.98(13) . . ?
 N4 La N1 60.59(5) . . ?
 N4 La N2A 98.23(11) . . ?
 N4 La N2B 108.32(13) . . ?
 N4 La N5B 146.31(12) . . ?
 O2A La O3 123.24(17) . . ?
 O2A La N1 169.01(18) . . ?
 O2A La N4 129.55(16) . . ?
 O2A La N2A 61.39(17) . . ?
 O2A La N5A 72.2(2) . . ?
 N2A La N1 116.07(10) . . ?
 N5A La N1 97.06(11) . . ?
 N5A La N4 140.62(10) . . ?
 N5A La N2A 60.77(12) . . ?
 O2B La O3 117.22(18) . . ?
 O2B La N1 161.36(17) . . ?
 O2B La N4 137.87(19) . . ?
 O2B La N2B 62.13(19) . . ?
 O2B La N5B 68.5(2) . . ?
 N2B La N1 120.22(11) . . ?
 N2B La N5B 60.52(14) . . ?
 C2 O1 La 124.51(14) . . ?
 C3 O1 La 122.62(15) . . ?
 C3 O1 C2 112.52(19) . . ?
 C10 O3 La 122.75(13) . . ?
 C10 O3 C11 115.08(17) . . ?
 C11 O3 La 121.87(13) . . ?
 C19 O4 La 131.05(14) . . ?
 C26 O6 La 130.39(16) . . ?
 C33 O8 H8 113(3) . . ?
 C1 N1 La 102.64(12) . . ?
 C1 N1 C13 109.88(17) . . ?
 C12 N1 La 106.89(13) . . ?
 C12 N1 C1 110.36(18) . . ?
 C12 N1 C13 109.40(17) . . ?
 C13 N1 La 117.40(13) . . ?
 C9 N3 La 108.39(13) . . ?
 C9 N3 C27 111.72(18) . . ?
 C9 N3 C8A 115.7(4) . . ?
 C9 N3 C8B 98.9(5) . . ?
 C27 N3 La 113.63(13) . . ?
 C27 N3 C8A 107.4(5) . . ?
 C27 N3 C8B 117.8(6) . . ?
 C8A N3 La 99.6(6) . . ?
 C8B N3 La 105.0(6) . . ?
 C14 N4 La 125.03(14) . . ?
 C14 N4 C18 117.7(2) . . ?
 C18 N4 La 116.64(15) . . ?
 C28 N6 C32 118.1(2) . . ?
 N1 C1 H1A 109.4 . . ?
 N1 C1 H1B 109.4 . . ?
 N1 C1 C2 111.39(18) . . ?
 H1A C1 H1B 108.0 . . ?
 C2 C1 H1A 109.4 . . ?
 C2 C1 H1B 109.4 . . ?
 O1 C2 C1 107.30(18) . . ?
 O1 C2 H2A 110.3 . . ?
 O1 C2 H2B 110.3 . . ?
 C1 C2 H2A 110.3 . . ?
 C1 C2 H2B 110.3 . . ?
 H2A C2 H2B 108.5 . . ?
 O1 C3 H3A 110.2 . . ?
 O1 C3 H3B 110.2 . . ?
 O1 C3 C4 107.4(2) . . ?
 H3A C3 H3B 108.5 . . ?
 C4 C3 H3A 110.2 . . ?
 C4 C3 H3B 110.2 . . ?
 C3 C4 H4AA 108.8 . . ?
 C3 C4 H4AB 108.8 . . ?
 C3 C4 H4BC 109.8 . . ?
 C3 C4 H4BD 109.8 . . ?
 C3 C4 N2B 109.4(3) . . ?
 H4AA C4 H4AB 107.7 . . ?
 H4BC C4 H4BD 108.2 . . ?
 N2A C4 C3 113.8(3) . . ?
 N2A C4 H4AA 108.8 . . ?
 N2A C4 H4AB 108.8 . . ?
 N2B C4 H4BC 109.8 . . ?
 N2B C4 H4BD 109.8 . . ?
 N3 C9 H9A 109.2 . . ?
 N3 C9 H9B 109.2 . . ?
 N3 C9 C10 111.86(19) . . ?
 H9A C9 H9B 107.9 . . ?
 C10 C9 H9A 109.2 . . ?
 C10 C9 H9B 109.2 . . ?
 O3 C10 C9 108.03(17) . . ?
 O3 C10 H10A 110.1 . . ?
 O3 C10 H10B 110.1 . . ?
 C9 C10 H10A 110.1 . . ?
 C9 C10 H10B 110.1 . . ?
 H10A C10 H10B 108.4 . . ?
 O3 C11 H11A 110.0 . . ?
 O3 C11 H11B 110.0 . . ?
 O3 C11 C12 108.44(17) . . ?
 H11A C11 H11B 108.4 . . ?
 C12 C11 H11A 110.0 . . ?
 C12 C11 H11B 110.0 . . ?
 N1 C12 C11 111.23(19) . . ?
 N1 C12 H12A 109.4 . . ?
 N1 C12 H12B 109.4 . . ?
 C11 C12 H12A 109.4 . . ?
 C11 C12 H12B 109.4 . . ?
 H12A C12 H12B 108.0 . . ?
 N1 C13 H13A 108.7 . . ?
 N1 C13 H13B 108.7 . . ?
 N1 C13 C14 114.08(18) . . ?
 H13A C13 H13B 107.6 . . ?
 C14 C13 H13A 108.7 . . ?
 C14 C13 H13B 108.7 . . ?
 N4 C14 C13 117.7(2) . . ?
 N4 C14 C15 122.3(2) . . ?
 C15 C14 C13 119.9(2) . . ?
 C14 C15 H15 120.3 . . ?
 C16 C15 C14 119.3(2) . . ?
 C16 C15 H15 120.3 . . ?
 C15 C16 H16 120.7 . . ?
 C17 C16 C15 118.5(2) . . ?
 C17 C16 H16 120.7 . . ?
 C16 C17 H17 120.4 . . ?
 C18 C17 C16 119.3(2) . . ?
 C18 C17 H17 120.4 . . ?
 N4 C18 C17 122.8(2) . . ?
 N4 C18 C19 115.5(2) . . ?
 C17 C18 C19 121.6(2) . . ?
 O4 C19 C18 114.9(2) . . ?
 O5 C19 O4 126.5(2) . . ?
 O5 C19 C18 118.6(2) . . ?
 O6 C26 C25A 112.6(3) . . ?
 O6 C26 C25B 125.5(3) . . ?
 O7 C26 O6 125.2(2) . . ?
 O7 C26 C25A 122.1(2) . . ?
 O7 C26 C25B 109.0(3) . . ?
 N3 C27 H27A 108.4 . . ?
 N3 C27 H27B 108.4 . . ?
 N3 C27 C28 115.6(2) . . ?
 H27A C27 H27B 107.4 . . ?
 C28 C27 H27A 108.4 . . ?
 C28 C27 H27B 108.4 . . ?
 N6 C28 C27 115.8(2) . . ?
 N6 C28 C29 121.9(2) . . ?
 C29 C28 C27 122.3(2) . . ?
 C28 C29 H29 120.3 . . ?
 C30 C29 C28 119.4(2) . . ?
 C30 C29 H29 120.3 . . ?
 C29 C30 H30 120.6 . . ?
 C31 C30 C29 118.9(2) . . ?
 C31 C30 H30 120.6 . . ?
 C30 C31 H31 120.8 . . ?
 C30 C31 C32 118.4(2) . . ?
 C32 C31 H31 120.8 . . ?
 N6 C32 C31 123.4(2) . . ?
 N6 C32 C33 114.8(2) . . ?
 C31 C32 C33 121.8(2) . . ?
 O8 C33 C32 112.8(2) . . ?
 O9 C33 O8 124.1(2) . . ?
 O9 C33 C32 123.2(2) . . ?
 C6A O2A La 123.7(5) . . ?
 C7A O2A La 123.5(5) . . ?
 C7A O2A C6A 112.7(6) . . ?
 C4 N2A La 105.1(3) . . ?
 C4 N2A C5A 110.0(4) . . ?
 C4 N2A C20A 107.7(4) . . ?
 C5A N2A La 106.2(3) . . ?
 C20A N2A La 120.3(4) . . ?
 C20A N2A C5A 107.2(5) . . ?
 N2A C5A H5AA 109.7 . . ?
 N2A C5A H5AB 109.7 . . ?
 N2A C5A C6A 109.7(5) . . ?
 H5AA C5A H5AB 108.2 . . ?
 C6A C5A H5AA 109.7 . . ?
 C6A C5A H5AB 109.7 . . ?
 O2A C6A C5A 109.3(6) . . ?
 O2A C6A H6AA 109.8 . . ?
 O2A C6A H6AB 109.8 . . ?
 C5A C6A H6AA 109.8 . . ?
 C5A C6A H6AB 109.8 . . ?
 H6AA C6A H6AB 108.3 . . ?
 O2A C7A H7AA 109.9 . . ?
 O2A C7A H7AB 109.9 . . ?
 O2A C7A C8A 109.0(8) . . ?
 H7AA C7A H7AB 108.3 . . ?
 C8A C7A H7AA 109.9 . . ?
 C8A C7A H7AB 109.9 . . ?
 N3 C8A C7A 117.4(7) . . ?
 N3 C8A H8AA 107.9 . . ?
 N3 C8A H8AB 107.9 . . ?
 C7A C8A H8AA 107.9 . . ?
 C7A C8A H8AB 107.9 . . ?
 H8AA C8A H8AB 107.2 . . ?
 N2A C20A H20A 108.8 . . ?
 N2A C20A H20B 108.8 . . ?
 H20A C20A H20B 107.7 . . ?
 C21A C20A N2A 113.9(5) . . ?
 C21A C20A H20A 108.8 . . ?
 C21A C20A H20B 108.8 . . ?
 N5A C25A C26 117.8(2) . . ?
 N5A C25A C24A 120.0 . . ?
 C24A C25A C26 122.2(2) . . ?
 C25A N5A La 114.60(17) . . ?
 C25A N5A C21A 120.0 . . ?
 C21A N5A La 125.32(17) . . ?
 N5A C21A C20A 119.5(3) . . ?
 C22A C21A C20A 120.5(3) . . ?
 C22A C21A N5A 120.0 . . ?
 C21A C22A H22A 120.0 . . ?
 C23A C22A C21A 120.0 . . ?
 C23A C22A H22A 120.0 . . ?
 C22A C23A H23A 120.0 . . ?
 C22A C23A C24A 120.0 . . ?
 C24A C23A H23A 120.0 . . ?
 C25A C24A H24A 120.0 . . ?
 C23A C24A C25A 120.0 . . ?
 C23A C24A H24A 120.0 . . ?
 C6B O2B La 121.7(5) . . ?
 C6B O2B C7B 110.1(7) . . ?
 C7B O2B La 128.2(5) . . ?
 C4 N2B La 93.1(2) . . ?
 C5B N2B La 103.7(4) . . ?
 C5B N2B C4 110.7(5) . . ?
 C5B N2B C20B 112.1(6) . . ?
 C20B N2B La 120.1(4) . . ?
 C20B N2B C4 115.3(5) . . ?
 N2B C5B H5BA 109.6 . . ?
 N2B C5B H5BB 109.6 . . ?
 N2B C5B C6B 110.5(7) . . ?
 H5BA C5B H5BB 108.1 . . ?
 C6B C5B H5BA 109.6 . . ?
 C6B C5B H5BB 109.6 . . ?
 O2B C6B C5B 108.1(6) . . ?
 O2B C6B H6BA 110.1 . . ?
 O2B C6B H6BB 110.1 . . ?
 C5B C6B H6BA 110.1 . . ?
 C5B C6B H6BB 110.1 . . ?
 H6BA C6B H6BB 108.4 . . ?
 O2B C7B H7BA 110.4 . . ?
 O2B C7B H7BB 110.4 . . ?
 O2B C7B C8B 106.7(8) . . ?
 H7BA C7B H7BB 108.6 . . ?
 C8B C7B H7BA 110.4 . . ?
 C8B C7B H7BB 110.4 . . ?
 N3 C8B C7B 106.8(7) . . ?
 N3 C8B H8BA 110.4 . . ?
 N3 C8B H8BB 110.4 . . ?
 C7B C8B H8BA 110.4 . . ?
 C7B C8B H8BB 110.4 . . ?
 H8BA C8B H8BB 108.6 . . ?
 N2B C20B H20C 108.2 . . ?
 N2B C20B H20D 108.2 . . ?
 H20C C20B H20D 107.4 . . ?
 C21B C20B N2B 116.2(5) . . ?
 C21B C20B H20C 108.2 . . ?
 C21B C20B H20D 108.2 . . ?
 N5B C21B C20B 119.5(4) . . ?
 N5B C21B C22B 120.0 . . ?
 C22B C21B C20B 120.3(4) . . ?
 C21B N5B La 120.3(2) . . ?
 C25B N5B La 119.43(19) . . ?
 C25B N5B C21B 120.0 . . ?
 C26 C25B N5B 106.9(3) . . ?
 C26 C25B C24B 133.1(3) . . ?
 N5B C25B C24B 120.0 . . ?
 C25B C24B H24B 120.0 . . ?
 C23B C24B C25B 120.0 . . ?
 C23B C24B H24B 120.0 . . ?
 C24B C23B H23B 120.0 . . ?
 C24B C23B C22B 120.0 . . ?
 C22B C23B H23B 120.0 . . ?
 C21B C22B H22B 120.0 . . ?
 C23B C22B C21B 120.0 . . ?
 C23B C22B H22B 120.0 . . ?
 C2S O1S C3SB 101.6(4) . . ?
 C3S O1S C2S 122.5(4) . . ?
 H1SA C1S H1SB 109.5 . . ?
 H1SA C1S H1SC 109.5 . . ?
 H1SB C1S H1SC 109.5 . . ?
 C2S C1S H1SA 109.5 . . ?
 C2S C1S H1SB 109.5 . . ?
 C2S C1S H1SC 109.5 . . ?
 O1S C2S C1S 108.9(3) . . ?
 O1S C2S H2SA 109.9 . . ?
 O1S C2S H2SB 109.9 . . ?
 C1S C2S H2SA 109.9 . . ?
 C1S C2S H2SB 109.9 . . ?
 H2SA C2S H2SB 108.3 . . ?
 O1S C3S H3SA 109.1 . . ?
 O1S C3S H3SB 109.1 . . ?
 O1S C3S C4S 112.4(7) . . ?
 H3SA C3S H3SB 107.9 . . ?
 C4S C3S H3SA 109.1 . . ?
 C4S C3S H3SB 109.1 . . ?
 C3S C4S H4SA 109.5 . . ?
 C3S C4S H4SB 109.5 . . ?
 C3S C4S H4SC 109.5 . . ?
 H4SA C4S H4SB 109.5 . . ?
 H4SA C4S H4SC 109.5 . . ?
 H4SB C4S H4SC 109.5 . . ?
 O1S C3SB H3SC 110.5 . . ?
 O1S C3SB H3SD 110.5 . . ?
 O1S C3SB C4SB 106.2(6) . . ?
 H3SC C3SB H3SD 108.7 . . ?
 C4SB C3SB H3SC 110.5 . . ?
 C4SB C3SB H3SD 110.5 . . ?
 C3SB C4SB H4SD 109.5 . . ?
 C3SB C4SB H4SE 109.5 . . ?
 C3SB C4SB H4SF 109.5 . . ?
 H4SD C4SB H4SE 109.5 . . ?
 H4SD C4SB H4SF 109.5 . . ?
 H4SE C4SB H4SF 109.5 . . ?
 C53 C52 B 121.4(2) . . ?
 C57 C52 C53 114.8(2) . . ?
 C57 C52 B 123.74(19) . . ?
 C52 C53 H53 118.5 . . ?
 C54 C53 C52 122.9(3) . . ?
 C54 C53 H53 118.5 . . ?
 C53 C54 H54 119.8 . . ?
 C55 C54 C53 120.5(3) . . ?
 C55 C54 H54 119.8 . . ?
 C54 C55 H55 120.6 . . ?
 C54 C55 C56 118.9(3) . . ?
 C56 C55 H55 120.6 . . ?
 C55 C56 H56 120.2 . . ?
 C55 C56 C57 119.6(3) . . ?
 C57 C56 H56 120.2 . . ?
 C52 C57 C56 123.3(3) . . ?
 C52 C57 H57 118.4 . . ?
 C56 C57 H57 118.4 . . ?
 C52 B C40A 107.2(2) . . ?
 C52 B C46A 100.89(19) . . ?
 C52 B C46B 117.3(2) . . ?
 C52 B C34B 105.58(17) . . ?
 C52 B C40B 109.89(19) . . ?
 C34A B C52 111.9(2) . . ?
 C34A B C40A 107.9(3) . . ?
 C34A B C46A 118.3(2) . . ?
 C46A B C40A 110.0(2) . . ?
 C46B B C34B 104.6(2) . . ?
 C40B B C46B 107.9(2) . . ?
 C40B B C34B 111.49(19) . . ?
 C35A C34A B 122.9(3) . . ?
 C39A C34A B 123.0(4) . . ?
 C39A C34A C35A 114.0(4) . . ?
 C34A C35A H35A 118.6 . . ?
 C36A C35A C34A 122.8(4) . . ?
 C36A C35A H35A 118.6 . . ?
 C35A C36A H36A 119.8 . . ?
 C37A C36A C35A 120.3(4) . . ?
 C37A C36A H36A 119.8 . . ?
 C36A C37A H37A 120.8 . . ?
 C36A C37A C38A 118.3(5) . . ?
 C38A C37A H37A 120.8 . . ?
 C37A C38A H38A 120.3 . . ?
 C39A C38A C37A 119.4(6) . . ?
 C39A C38A H38A 120.3 . . ?
 C34A C39A H39A 117.5 . . ?
 C38A C39A C34A 125.1(5) . . ?
 C38A C39A H39A 117.5 . . ?
 C41A C40A B 128.5(4) . . ?
 C45A C40A B 116.5(3) . . ?
 C45A C40A C41A 114.9(4) . . ?
 C40A C41A H41A 118.5 . . ?
 C42A C41A C40A 123.0(5) . . ?
 C42A C41A H41A 118.5 . . ?
 C41A C42A H42A 120.0 . . ?
 C41A C42A C43A 120.1(4) . . ?
 C43A C42A H42A 120.0 . . ?
 C42A C43A H43A 120.5 . . ?
 C44A C43A C42A 119.0(4) . . ?
 C44A C43A H43A 120.5 . . ?
 C43A C44A H44A 120.0 . . ?
 C43A C44A C45A 120.0(4) . . ?
 C45A C44A H44A 120.0 . . ?
 C40A C45A H45A 118.5 . . ?
 C44A C45A C40A 122.9(4) . . ?
 C44A C45A H45A 118.5 . . ?
 C47A C46A B 116.7(2) . . ?
 C47A C46A C51A 120.0 . . ?
 C51A C46A B 123.2(2) . . ?
 C46A C47A H47A 120.0 . . ?
 C46A C47A C48A 120.0 . . ?
 C48A C47A H47A 120.0 . . ?
 C47A C48A H48A 120.0 . . ?
 C49A C48A C47A 120.0 . . ?
 C49A C48A H48A 120.0 . . ?
 C48A C49A H49A 120.0 . . ?
 C48A C49A C50A 120.0 . . ?
 C50A C49A H49A 120.0 . . ?
 C49A C50A H50A 120.0 . . ?
 C51A C50A C49A 120.0 . . ?
 C51A C50A H50A 120.0 . . ?
 C46A C51A H51A 120.0 . . ?
 C50A C51A C46A 120.0 . . ?
 C50A C51A H51A 120.0 . . ?
 C47B C46B B 124.0(4) . . ?
 C47B C46B C51B 113.7(4) . . ?
 C51B C46B B 122.3(3) . . ?
 C46B C47B H47B 117.8 . . ?
 C48B C47B C46B 124.4(5) . . ?
 C48B C47B H47B 117.8 . . ?
 C47B C48B H48B 120.4 . . ?
 C47B C48B C49B 119.2(5) . . ?
 C49B C48B H48B 120.4 . . ?
 C48B C49B H49B 120.5 . . ?
 C50B C49B C48B 118.9(4) . . ?
 C50B C49B H49B 120.5 . . ?
 C49B C50B H50B 120.1 . . ?
 C51B C50B C49B 119.8(4) . . ?
 C51B C50B H50B 120.1 . . ?
 C46B C51B H51B 118.1 . . ?
 C50B C51B C46B 123.9(4) . . ?
 C50B C51B H51B 118.1 . . ?
 C39B C34B B 120.02(17) . . ?
 C39B C34B C35B 120.0 . . ?
 C35B C34B B 119.71(17) . . ?
 C34B C39B H39B 120.0 . . ?
 C34B C39B C38B 120.0 . . ?
 C38B C39B H39B 120.0 . . ?
 C39B C38B H38B 120.0 . . ?
 C37B C38B C39B 120.0 . . ?
 C37B C38B H38B 120.0 . . ?
 C38B C37B H37B 120.0 . . ?
 C38B C37B C36B 120.0 . . ?
 C36B C37B H37B 120.0 . . ?
 C37B C36B H36B 120.0 . . ?
 C35B C36B C37B 120.0 . . ?
 C35B C36B H36B 120.0 . . ?
 C34B C35B H35B 120.0 . . ?
 C36B C35B C34B 120.0 . . ?
 C36B C35B H35B 120.0 . . ?
 C45B C40B B 124.36(18) . . ?
 C45B C40B C41B 120.0 . . ?
 C41B C40B B 114.80(18) . . ?
 C40B C45B H45B 120.0 . . ?
 C44B C45B C40B 120.0 . . ?
 C44B C45B H45B 120.0 . . ?
 C45B C44B H44B 120.0 . . ?
 C43B C44B C45B 120.0 . . ?
 C43B C44B H44B 120.0 . . ?
 C44B C43B H43B 120.0 . . ?
 C44B C43B C42B 120.0 . . ?
 C42B C43B H43B 120.0 . . ?
 C43B C42B H42B 120.0 . . ?
 C41B C42B C43B 120.0 . . ?
 C41B C42B H42B 120.0 . . ?
 C40B C41B H41B 120.0 . . ?
 C42B C41B C40B 120.0 . . ?
 C42B C41B H41B 120.0 . . ?
 N1SA C5SA C6SA 177.8(5) . . ?
 C5SA C6SA H6SA 109.5 . . ?
 C5SA C6SA H6SB 109.5 . . ?
 C5SA C6SA H6SC 109.5 . . ?
 H6SA C6SA H6SB 109.5 . . ?
 H6SA C6SA H6SC 109.5 . . ?
 H6SB C6SA H6SC 109.5 . . ?
 N1SB C5SB C6SB 175(2) . . ?
 C5SB C6SB H6SD 109.5 . . ?
 C5SB C6SB H6SE 109.5 . . ?
 C5SB C6SB H6SF 109.5 . . ?
 H6SD C6SB H6SE 109.5 . . ?
 H6SD C6SB H6SF 109.5 . . ?
 H6SE C6SB H6SF 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 La O1 C2 C1 13.1(3) . . . . ?
 La O1 C3 C4 4.7(4) . . . . ?
 La O3 C10 C9 -36.5(2) . . . . ?
 La O3 C11 C12 26.7(2) . . . . ?
 La O4 C19 O5 -179.21(18) . . . . ?
 La O4 C19 C18 0.8(3) . . . . ?
 La O6 C26 O7 -163.93(17) . . . . ?
 La O6 C26 C25A 11.6(3) . . . . ?
 La O6 C26 C25B 23.2(4) . . . . ?
 La N1 C1 C2 -63.16(18) . . . . ?
 La N1 C12 C11 58.46(18) . . . . ?
 La N1 C13 C14 -24.5(3) . . . . ?
 La N3 C9 C10 -51.7(2) . . . . ?
 La N3 C27 C28 178.97(15) . . . . ?
 La N3 C8A C7A 59.4(11) . . . . ?
 La N3 C8B C7B 66.9(10) . . . . ?
 La N4 C14 C13 -14.4(3) . . . . ?
 La N4 C14 C15 169.7(2) . . . . ?
 La N4 C18 C17 -171.62(19) . . . . ?
 La N4 C18 C19 9.1(2) . . . . ?
 La O2A C6A C5A 20.8(8) . . . . ?
 La O2A C7A C8A -3.1(10) . . . . ?
 La N2A C5A C6A 59.5(5) . . . . ?
 La N2A C20A C21A -4.2(7) . . . . ?
 La N5A C21A C20A 2.7(4) . . . . ?
 La N5A C21A C22A -176.6(3) . . . . ?
 La O2B C6B C5B 19.8(9) . . . . ?
 La O2B C7B C8B 3.3(11) . . . . ?
 La N2B C5B C6B 63.8(6) . . . . ?
 La N2B C20B C21B -20.5(9) . . . . ?
 La N5B C25B C26 4.1(3) . . . . ?
 La N5B C25B C24B -174.2(3) . . . . ?
 O1 C3 C4 N2A 43.6(4) . . . . ?
 O1 C3 C4 N2B 48.4(4) . . . . ?
 O3 C11 C12 N1 -57.9(2) . . . . ?
 O6 C26 C25A N5A -3.9(3) . . . . ?
 O6 C26 C25A C24A 175.7(2) . . . . ?
 O6 C26 C25B N5B -15.5(4) . . . . ?
 O6 C26 C25B C24B 162.5(3) . . . . ?
 O7 C26 C25A N5A 171.7(2) . . . . ?
 O7 C26 C25A C24A -8.6(4) . . . . ?
 O7 C26 C25B N5B 170.6(2) . . . . ?
 O7 C26 C25B C24B -11.4(6) . . . . ?
 N1 C1 C2 O1 37.4(2) . . . . ?
 N1 C13 C14 N4 25.5(3) . . . . ?
 N1 C13 C14 C15 -158.5(2) . . . . ?
 N3 C9 C10 O3 59.1(3) . . . . ?
 N3 C27 C28 N6 -94.8(2) . . . . ?
 N3 C27 C28 C29 85.7(3) . . . . ?
 N4 C14 C15 C16 1.3(4) . . . . ?
 N4 C18 C19 O4 -7.0(3) . . . . ?
 N4 C18 C19 O5 173.0(2) . . . . ?
 N6 C28 C29 C30 0.0(4) . . . . ?
 N6 C32 C33 O8 -170.4(2) . . . . ?
 N6 C32 C33 O9 9.7(4) . . . . ?
 C1 N1 C12 C11 169.35(17) . . . . ?
 C1 N1 C13 C14 -141.2(2) . . . . ?
 C2 O1 C3 C4 -168.8(3) . . . . ?
 C3 O1 C2 C1 -173.6(2) . . . . ?
 C3 C4 N2A La -64.1(3) . . . . ?
 C3 C4 N2A C5A -178.1(4) . . . . ?
 C3 C4 N2A C20A 65.3(5) . . . . ?
 C3 C4 N2B La -70.0(2) . . . . ?
 C3 C4 N2B C5B -175.9(4) . . . . ?
 C3 C4 N2B C20B 55.6(5) . . . . ?
 C4 N2A C5A C6A 172.7(5) . . . . ?
 C4 N2A C20A C21A -124.5(5) . . . . ?
 C4 N2B C5B C6B 162.5(5) . . . . ?
 C4 N2B C20B C21B -130.6(6) . . . . ?
 C9 N3 C27 C28 55.9(2) . . . . ?
 C9 N3 C8A C7A 175.2(8) . . . . ?
 C9 N3 C8B C7B 178.7(8) . . . . ?
 C10 O3 C11 C12 -147.10(19) . . . . ?
 C11 O3 C10 C9 137.2(2) . . . . ?
 C12 N1 C1 C2 -176.79(18) . . . . ?
 C12 N1 C13 C14 97.5(2) . . . . ?
 C13 N1 C1 C2 62.5(2) . . . . ?
 C13 N1 C12 C11 -69.6(2) . . . . ?
 C13 C14 C15 C16 -174.5(3) . . . . ?
 C14 N4 C18 C17 0.0(3) . . . . ?
 C14 N4 C18 C19 -179.3(2) . . . . ?
 C14 C15 C16 C17 -0.3(5) . . . . ?
 C15 C16 C17 C18 -0.7(4) . . . . ?
 C16 C17 C18 N4 1.0(4) . . . . ?
 C16 C17 C18 C19 -179.8(2) . . . . ?
 C17 C18 C19 O4 173.7(2) . . . . ?
 C17 C18 C19 O5 -6.2(4) . . . . ?
 C18 N4 C14 C13 174.8(2) . . . . ?
 C18 N4 C14 C15 -1.1(3) . . . . ?
 C26 C25A N5A La -3.4(2) . . . . ?
 C26 C25A N5A C21A 179.7(3) . . . . ?
 C26 C25A C24A C23A -179.6(3) . . . . ?
 C26 C25B C24B C23B -177.8(6) . . . . ?
 C27 N3 C9 C10 74.2(2) . . . . ?
 C27 N3 C8A C7A -59.3(11) . . . . ?
 C27 N3 C8B C7B -60.8(11) . . . . ?
 C27 C28 C29 C30 179.4(2) . . . . ?
 C28 N6 C32 C31 -1.7(4) . . . . ?
 C28 N6 C32 C33 178.6(2) . . . . ?
 C28 C29 C30 C31 -1.3(4) . . . . ?
 C29 C30 C31 C32 1.2(4) . . . . ?
 C30 C31 C32 N6 0.3(4) . . . . ?
 C30 C31 C32 C33 180.0(2) . . . . ?
 C31 C32 C33 O8 9.9(3) . . . . ?
 C31 C32 C33 O9 -170.0(2) . . . . ?
 C32 N6 C28 C27 -177.9(2) . . . . ?
 C32 N6 C28 C29 1.5(4) . . . . ?
 O2A C7A C8A N3 -43.2(13) . . . . ?
 N2A C5A C6A O2A -54.6(8) . . . . ?
 N2A C20A C21A N5A 1.1(7) . . . . ?
 N2A C20A C21A C22A -179.5(4) . . . . ?
 C5A N2A C20A C21A 117.1(6) . . . . ?
 C6A O2A C7A C8A -179.1(8) . . . . ?
 C7A O2A C6A C5A -163.3(7) . . . . ?
 C8A N3 C9 C10 -162.5(7) . . . . ?
 C8A N3 C27 C28 -71.9(5) . . . . ?
 C20A N2A C5A C6A -70.4(6) . . . . ?
 C20A C21A C22A C23A -179.3(5) . . . . ?
 C25A N5A C21A C20A 179.3(5) . . . . ?
 C25A N5A C21A C22A 0.0 . . . . ?
 N5A C25A C24A C23A 0.0 . . . . ?
 N5A C21A C22A C23A 0.0 . . . . ?
 C21A C22A C23A C24A 0.0 . . . . ?
 C22A C23A C24A C25A 0.0 . . . . ?
 C24A C25A N5A La 177.0(3) . . . . ?
 C24A C25A N5A C21A 0.0 . . . . ?
 O2B C7B C8B N3 -48.0(12) . . . . ?
 N2B C5B C6B O2B -58.0(9) . . . . ?
 N2B C20B C21B N5B 20.3(9) . . . . ?
 N2B C20B C21B C22B -164.4(5) . . . . ?
 C5B N2B C20B C21B 101.5(8) . . . . ?
 C6B O2B C7B C8B -175.5(8) . . . . ?
 C7B O2B C6B C5B -161.3(7) . . . . ?
 C8B N3 C9 C10 -160.9(7) . . . . ?
 C8B N3 C27 C28 -57.6(6) . . . . ?
 C20B N2B C5B C6B -67.2(7) . . . . ?
 C20B C21B N5B La -10.5(5) . . . . ?
 C20B C21B N5B C25B 175.3(5) . . . . ?
 C20B C21B C22B C23B -175.3(5) . . . . ?
 C21B N5B C25B C26 178.3(4) . . . . ?
 C21B N5B C25B C24B 0.0 . . . . ?
 N5B C21B C22B C23B 0.0 . . . . ?
 N5B C25B C24B C23B 0.0 . . . . ?
 C25B C24B C23B C22B 0.0 . . . . ?
 C24B C23B C22B C21B 0.0 . . . . ?
 C22B C21B N5B La 174.2(3) . . . . ?
 C22B C21B N5B C25B 0.0 . . . . ?
 C2S O1S C3S C4S 169.6(6) . . . . ?
 C2S O1S C3SB C4SB 166.4(6) . . . . ?
 C3S O1S C2S C1S 175.4(7) . . . . ?
 C3SB O1S C2S C1S 177.1(5) . . . . ?
 C52 C53 C54 C55 0.1(5) . . . . ?
 C52 B C34A C35A 95.4(4) . . . . ?
 C52 B C34A C39A -80.5(4) . . . . ?
 C52 B C40A C41A -6.8(5) . . . . ?
 C52 B C40A C45A 176.4(3) . . . . ?
 C52 B C46A C47A 53.5(2) . . . . ?
 C52 B C46A C51A -124.4(2) . . . . ?
 C52 B C46B C47B 32.6(5) . . . . ?
 C52 B C46B C51B -144.5(3) . . . . ?
 C52 B C34B C39B 87.7(2) . . . . ?
 C52 B C34B C35B -86.3(2) . . . . ?
 C52 B C40B C45B -146.3(2) . . . . ?
 C52 B C40B C41B 44.3(2) . . . . ?
 C53 C52 C57 C56 -0.6(4) . . . . ?
 C53 C52 B C34A 177.8(3) . . . . ?
 C53 C52 B C40A -64.1(3) . . . . ?
 C53 C52 B C46A 51.1(3) . . . . ?
 C53 C52 B C46B 26.1(3) . . . . ?
 C53 C52 B C34B 142.2(2) . . . . ?
 C53 C52 B C40B -97.5(3) . . . . ?
 C53 C54 C55 C56 -0.9(5) . . . . ?
 C54 C55 C56 C57 1.0(4) . . . . ?
 C55 C56 C57 C52 -0.2(4) . . . . ?
 C57 C52 C53 C54 0.7(4) . . . . ?
 C57 C52 B C34A -2.1(4) . . . . ?
 C57 C52 B C40A 116.0(3) . . . . ?
 C57 C52 B C46A -128.9(3) . . . . ?
 C57 C52 B C46B -153.8(3) . . . . ?
 C57 C52 B C34B -37.8(3) . . . . ?
 C57 C52 B C40B 82.6(3) . . . . ?
 B C52 C53 C54 -179.3(2) . . . . ?
 B C52 C57 C56 179.3(2) . . . . ?
 B C34A C35A C36A -177.2(4) . . . . ?
 B C34A C39A C38A 176.9(6) . . . . ?
 B C40A C41A C42A -175.0(4) . . . . ?
 B C40A C45A C44A 177.3(4) . . . . ?
 B C46A C47A C48A -178.0(3) . . . . ?
 B C46A C51A C50A 177.9(3) . . . . ?
 B C46B C47B C48B -178.0(4) . . . . ?
 B C46B C51B C50B 177.8(3) . . . . ?
 B C34B C39B C38B -174.0(2) . . . . ?
 B C34B C35B C36B 174.0(2) . . . . ?
 B C40B C45B C44B -168.9(3) . . . . ?
 B C40B C41B C42B 169.9(3) . . . . ?
 C34A B C40A C41A 113.9(5) . . . . ?
 C34A B C40A C45A -62.8(4) . . . . ?
 C34A B C46A C47A -68.9(3) . . . . ?
 C34A B C46A C51A 113.1(3) . . . . ?
 C34A C35A C36A C37A 2.0(8) . . . . ?
 C35A C34A C39A C38A 0.6(8) . . . . ?
 C35A C36A C37A C38A -2.7(8) . . . . ?
 C36A C37A C38A C39A 2.4(10) . . . . ?
 C37A C38A C39A C34A -1.4(11) . . . . ?
 C39A C34A C35A C36A -0.9(7) . . . . ?
 C40A B C34A C35A -22.3(5) . . . . ?
 C40A B C34A C39A 161.7(4) . . . . ?
 C40A B C46A C47A 166.5(2) . . . . ?
 C40A B C46A C51A -11.4(3) . . . . ?
 C40A C41A C42A C43A -2.7(7) . . . . ?
 C41A C40A C45A C44A 0.1(7) . . . . ?
 C41A C42A C43A C44A 1.7(7) . . . . ?
 C42A C43A C44A C45A 0.1(7) . . . . ?
 C43A C44A C45A C40A -1.0(7) . . . . ?
 C45A C40A C41A C42A 1.8(7) . . . . ?
 C46A B C34A C35A -147.9(4) . . . . ?
 C46A B C34A C39A 36.1(5) . . . . ?
 C46A B C40A C41A -115.7(5) . . . . ?
 C46A B C40A C45A 67.5(4) . . . . ?
 C46A C47A C48A C49A 0.0 . . . . ?
 C47A C46A C51A C50A 0.0 . . . . ?
 C47A C48A C49A C50A 0.0 . . . . ?
 C48A C49A C50A C51A 0.0 . . . . ?
 C49A C50A C51A C46A 0.0 . . . . ?
 C51A C46A C47A C48A 0.0 . . . . ?
 C46B B C34B C39B -148.0(2) . . . . ?
 C46B B C34B C35B 38.1(3) . . . . ?
 C46B B C40B C45B 84.8(3) . . . . ?
 C46B B C40B C41B -84.7(2) . . . . ?
 C46B C47B C48B C49B 1.0(8) . . . . ?
 C47B C46B C51B C50B 0.4(6) . . . . ?
 C47B C48B C49B C50B -1.1(8) . . . . ?
 C48B C49B C50B C51B 1.0(6) . . . . ?
 C49B C50B C51B C46B -0.6(6) . . . . ?
 C51B C46B C47B C48B -0.7(6) . . . . ?
 C34B B C46B C47B -83.9(4) . . . . ?
 C34B B C46B C51B 99.0(4) . . . . ?
 C34B B C40B C45B -29.6(3) . . . . ?
 C34B B C40B C41B 160.98(18) . . . . ?
 C34B C39B C38B C37B 0.0 . . . . ?
 C39B C34B C35B C36B 0.0 . . . . ?
 C39B C38B C37B C36B 0.0 . . . . ?
 C38B C37B C36B C35B 0.0 . . . . ?
 C37B C36B C35B C34B 0.0 . . . . ?
 C35B C34B C39B C38B 0.0 . . . . ?
 C40B B C46B C47B 157.3(3) . . . . ?
 C40B B C46B C51B -19.9(4) . . . . ?
 C40B B C34B C39B -31.6(3) . . . . ?
 C40B B C34B C35B 154.4(2) . . . . ?
 C40B C45B C44B C43B 0.0 . . . . ?
 C45B C40B C41B C42B 0.0 . . . . ?
 C45B C44B C43B C42B 0.0 . . . . ?
 C44B C43B C42B C41B 0.0 . . . . ?
 C43B C42B C41B C40B 0.0 . . . . ?
 C41B C40B C45B C44B 0.0 . . . . ?

_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  1.151
_oxdiff_exptl_absorpt_empirical_full_min  0.904
