# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lmm125_test
_database_code_depnum_ccdc_archive 'CCDC 2267628'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT),
Germany
;
_audit_update_record             
;
2023-06-05 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2

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

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H25 B2 La O'
_chemical_formula_sum            'C13 H25 B2 La O'
_chemical_formula_weight         357.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   8.4353(5)
_cell_length_b                   7.2384(3)
_cell_length_c                   25.9862(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.184(5)
_cell_angle_gamma                90
_cell_volume                     1584.22(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9115
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.38
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.679
_exptl_absorpt_correction_T_max  0.2861
_exptl_absorpt_correction_T_min  0.1824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.635
_exptl_crystal_size_mid          0.545
_exptl_crystal_size_min          0.467
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9000
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.410
_diffrn_reflns_theta_min         2.501
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details      
;
 497 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3242
_reflns_number_total             3948
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.189.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.11.0 (STOE, 2022)
X-Area LANA 2.7.9.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.777
_refine_diff_density_min         -1.872
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      0.952
_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)+(0.0520P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C11(H11A,H11B), C10(H10A,H10B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C4(H4), C6(H6), C1(H1), C5(H5), C7(H7), C8(H8), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.59704(2) 0.71120(3) 0.37475(2) 0.01550(7) Uani 1 1 d . . . . .
O O 0.8250(2) 0.4969(3) 0.37957(9) 0.0226(5) Uani 1 1 d . . . . .
C3 C 0.3599(4) 0.5370(5) 0.44069(13) 0.0231(7) Uani 1 1 d . . . . .
H3 H 0.347830 0.509109 0.475979 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4318(4) 0.3885(5) 0.41722(13) 0.0210(7) Uani 1 1 d . . . . .
H2 H 0.461200 0.296248 0.441966 0.025 Uiso 1 1 calc R U . . .
C12 C 0.9957(5) 0.2585(6) 0.40930(17) 0.0353(9) Uani 1 1 d . . . . .
H12A H 0.934012 0.142121 0.408790 0.042 Uiso 1 1 calc R U . . .
H12B H 1.092297 0.242920 0.432325 0.042 Uiso 1 1 calc R U . . .
C11 C 1.0382(5) 0.3123(6) 0.35560(16) 0.0355(10) Uani 1 1 d . . . . .
H11A H 1.136813 0.386653 0.356657 0.043 Uiso 1 1 calc R U . . .
H11B H 1.052987 0.201428 0.334084 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2993(4) 0.7135(5) 0.42981(15) 0.0285(8) Uani 1 1 d . . . . .
H4 H 0.264525 0.768842 0.460354 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2868(4) 0.8357(6) 0.33464(16) 0.0357(9) Uani 1 1 d . . . . .
H6 H 0.253117 0.951700 0.320846 0.043 Uiso 1 1 calc R U . . .
C1 C 0.4741(4) 0.3339(5) 0.36790(14) 0.0217(7) Uani 1 1 d . . . . .
H1 H 0.526828 0.217937 0.369814 0.026 Uiso 1 1 calc R U . . .
B1 B 0.7461(5) 0.9118(6) 0.30575(17) 0.0281(9) Uani 1 1 d . . . . .
B2 B 0.7171(5) 0.8815(6) 0.46003(16) 0.0261(9) Uani 1 1 d . . . . .
C10 C 0.9016(5) 0.4221(7) 0.33533(16) 0.0448(11) Uani 1 1 d . . . . .
H10A H 0.937755 0.523379 0.313224 0.054 Uiso 1 1 calc R U . . .
H10B H 0.826648 0.343178 0.314539 0.054 Uiso 1 1 calc R U . . .
C5 C 0.2739(4) 0.8339(6) 0.38820(15) 0.0312(8) Uani 1 1 d . . . . .
H5 H 0.236590 0.949822 0.399660 0.037 Uiso 1 1 calc R U . . .
C7 C 0.3341(5) 0.7192(6) 0.29502(15) 0.0314(9) Uani 1 1 d . . . . .
H7 H 0.311385 0.776114 0.262500 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4040(4) 0.5460(5) 0.28818(13) 0.0259(8) Uani 1 1 d . . . . .
H8 H 0.414366 0.523423 0.252514 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4630(4) 0.3964(5) 0.31696(13) 0.0227(7) Uani 1 1 d . . . . .
H9 H 0.510751 0.309742 0.295130 0.027 Uiso 1 1 calc R U . . .
C13 C 0.8983(5) 0.4163(6) 0.42619(15) 0.0375(10) Uani 1 1 d . . . . .
H13A H 0.816188 0.372802 0.449120 0.045 Uiso 1 1 calc R U . . .
H13B H 0.966066 0.508391 0.445048 0.045 Uiso 1 1 calc R U . . .
H1A H 0.814(5) 1.010(6) 0.2804(17) 0.055(13) Uiso 1 1 d . . . . .
H1B H 0.705(6) 0.775(6) 0.2910(18) 0.040(13) Uiso 1 1 d . . . . .
H1C H 0.643(5) 0.985(6) 0.3178(17) 0.054(13) Uiso 1 1 d . . . . .
H1D H 0.830(5) 0.879(6) 0.3396(18) 0.047(12) Uiso 1 1 d . . . . .
H2A H 0.668(7) 0.758(7) 0.468(2) 0.056(15) Uiso 1 1 d . . . . .
H2B H 0.761(5) 0.944(7) 0.4957(19) 0.068(15) Uiso 1 1 d . . . . .
H2C H 0.617(5) 0.950(6) 0.4354(17) 0.047(12) Uiso 1 1 d . . . . .
H2D H 0.792(6) 0.821(6) 0.432(2) 0.061(16) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La O 2.468(2) . ?
La C3 2.985(3) . ?
La C2 2.965(3) . ?
La C4 2.959(4) . ?
La C6 2.906(4) . ?
La C1 2.923(3) . ?
La B1 2.675(4) . ?
La B2 2.684(4) . ?
La C5 2.906(4) . ?
La C7 2.950(4) . ?
La C8 2.956(3) . ?
La C9 2.922(3) . ?
La H1B 2.45(5) . ?
La H1C 2.52(4) . ?
La H1D 2.52(4) . ?
La H2A 2.49(5) . ?
La H2C 2.34(4) . ?
La H2D 2.30(5) . ?
O C10 1.455(4) . ?
O C13 1.452(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.392(5) . ?
C3 C4 1.399(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.406(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.511(6) . ?
C12 C13 1.487(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.472(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.402(5) . ?
C6 C7 1.405(6) . ?
C1 H1 0.9500 . ?
C1 C9 1.397(5) . ?
B1 H1A 1.14(4) . ?
B1 H1B 1.11(4) . ?
B1 H1C 1.08(4) . ?
B1 H1D 1.12(4) . ?
B2 H2A 1.01(5) . ?
B2 H2B 1.08(5) . ?
B2 H2C 1.14(4) . ?
B2 H2D 1.08(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.401(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(5) . ?
C9 H9 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O La C3 104.50(9) . . ?
O La C2 82.34(8) . . ?
O La C4 131.20(9) . . ?
O La C6 153.72(10) . . ?
O La C1 71.86(9) . . ?
O La B1 88.93(12) . . ?
O La B2 89.40(11) . . ?
O La C5 156.79(10) . . ?
O La C7 126.96(9) . . ?
O La C8 100.32(9) . . ?
O La C9 79.28(8) . . ?
O La H1B 80.5(11) . . ?
O La H1C 112.3(10) . . ?
O La H1D 72.6(11) . . ?
O La H2A 83.8(12) . . ?
O La H2C 113.8(10) . . ?
O La H2D 69.9(13) . . ?
C3 La H1B 152.1(11) . . ?
C3 La H1C 143.2(10) . . ?
C3 La H1D 166.2(10) . . ?
C3 La H2A 68.4(13) . . ?
C3 La H2C 87.2(10) . . ?
C3 La H2D 104.5(14) . . ?
C2 La C3 27.05(9) . . ?
C2 La H1B 133.2(10) . . ?
C2 La H1C 158.5(10) . . ?
C2 La H1D 154.9(10) . . ?
C2 La H2A 80.7(13) . . ?
C2 La H2C 110.4(11) . . ?
C2 La H2D 111.3(13) . . ?
C4 La C3 27.23(9) . . ?
C4 La C2 52.79(10) . . ?
C4 La H1B 142.8(12) . . ?
C4 La H1C 116.3(10) . . ?
C4 La H1D 150.6(10) . . ?
C4 La H2A 72.1(13) . . ?
C4 La H2C 72.6(10) . . ?
C4 La H2D 106.2(14) . . ?
C6 La C3 73.62(11) . . ?
C6 La C2 86.87(11) . . ?
C6 La C4 53.13(11) . . ?
C6 La C1 87.63(11) . . ?
C6 La C5 27.92(11) . . ?
C6 La C7 27.76(11) . . ?
C6 La C8 53.51(11) . . ?
C6 La C9 75.08(11) . . ?
C6 La H1B 89.8(11) . . ?
C6 La H1C 73.1(10) . . ?
C6 La H1D 115.1(11) . . ?
C6 La H2A 118.1(13) . . ?
C6 La H2C 92.4(10) . . ?
C6 La H2D 136.3(13) . . ?
C1 La C3 52.66(10) . . ?
C1 La C2 27.62(9) . . ?
C1 La C4 74.15(10) . . ?
C1 La C7 74.06(10) . . ?
C1 La C8 52.92(10) . . ?
C1 La H1B 105.6(10) . . ?
C1 La H1C 140.0(10) . . ?
C1 La H1D 135.1(10) . . ?
C1 La H2A 104.6(12) . . ?
C1 La H2C 138.0(11) . . ?
C1 La H2D 126.8(12) . . ?
B1 La C3 165.73(12) . . ?
B1 La C2 157.75(12) . . ?
B1 La C4 139.85(12) . . ?
B1 La C6 92.21(13) . . ?
B1 La C1 130.14(12) . . ?
B1 La B2 97.73(14) . . ?
B1 La C5 113.18(13) . . ?
B1 La C7 83.20(13) . . ?
B1 La C8 88.22(12) . . ?
B1 La C9 105.16(12) . . ?
B1 La H1B 24.6(10) . . ?
B1 La H1C 23.7(10) . . ?
B1 La H1D 24.7(10) . . ?
B1 La H2A 118.8(13) . . ?
B1 La H2C 91.8(11) . . ?
B1 La H2D 84.4(13) . . ?
B2 La C3 87.37(12) . . ?
B2 La C2 102.59(11) . . ?
B2 La C4 83.66(12) . . ?
B2 La C6 116.40(13) . . ?
B2 La C1 126.54(12) . . ?
B2 La C5 94.22(13) . . ?
B2 La C7 143.61(12) . . ?
B2 La C8 168.73(12) . . ?
B2 La C9 154.13(12) . . ?
B2 La H1B 120.4(11) . . ?
B2 La H1C 93.5(10) . . ?
B2 La H1D 79.2(10) . . ?
B2 La H2A 22.1(12) . . ?
B2 La H2C 25.1(10) . . ?
B2 La H2D 23.4(14) . . ?
C5 La C3 52.92(10) . . ?
C5 La C2 74.49(10) . . ?
C5 La C4 27.52(10) . . ?
C5 La C1 87.76(11) . . ?
C5 La C7 53.48(11) . . ?
C5 La C8 74.60(11) . . ?
C5 La C9 87.80(10) . . ?
C5 La H1B 116.6(11) . . ?
C5 La H1C 90.4(10) . . ?
C5 La H1D 130.6(10) . . ?
C5 La H2A 91.0(13) . . ?
C5 La H2C 74.1(10) . . ?
C5 La H2D 117.2(14) . . ?
C7 La C3 84.82(10) . . ?
C7 La C2 85.78(10) . . ?
C7 La C4 73.40(11) . . ?
C7 La C8 27.44(10) . . ?
C7 La H1B 71.1(12) . . ?
C7 La H1C 72.9(9) . . ?
C7 La H1D 107.8(10) . . ?
C7 La H2A 144.4(13) . . ?
C7 La H2C 118.8(10) . . ?
C7 La H2D 158.7(12) . . ?
C8 La C3 84.69(9) . . ?
C8 La C2 73.39(10) . . ?
C8 La C4 85.63(10) . . ?
C8 La H1B 67.4(11) . . ?
C8 La H1C 88.1(10) . . ?
C8 La H1D 109.0(10) . . ?
C8 La H2A 152.8(13) . . ?
C8 La H2C 145.9(10) . . ?
C8 La H2D 167.8(14) . . ?
C9 La C3 73.33(9) . . ?
C9 La C2 53.16(9) . . ?
C9 La C4 86.47(10) . . ?
C9 La C1 27.66(9) . . ?
C9 La C7 53.14(10) . . ?
C9 La C8 27.40(10) . . ?
C9 La H1B 80.9(11) . . ?
C9 La H1C 112.3(10) . . ?
C9 La H1D 118.4(10) . . ?
C9 La H2A 132.3(12) . . ?
C9 La H2C 159.1(10) . . ?
C9 La H2D 147.6(12) . . ?
H1B La H1C 41.6(14) . . ?
H1B La H1D 41.6(15) . . ?
H1B La H2A 139.3(19) . . ?
H1B La H2C 116.4(15) . . ?
H1B La H2D 103.0(18) . . ?
H1C La H1D 42.2(13) . . ?
H1C La H2A 115.4(16) . . ?
H1C La H2C 78.9(17) . . ?
H1C La H2D 89.0(16) . . ?
H1D La H2A 97.9(17) . . ?
H1D La H2C 82.0(15) . . ?
H1D La H2D 61.8(17) . . ?
H2A La H2C 40.4(14) . . ?
H2A La H2D 36.4(18) . . ?
H2C La H2D 44.4(15) . . ?
C10 O La 125.0(2) . . ?
C13 O La 126.1(2) . . ?
C13 O C10 108.8(3) . . ?
La C3 H3 139.0 . . ?
C2 C3 La 75.66(19) . . ?
C2 C3 H3 109.4 . . ?
C2 C3 C4 141.3(3) . . ?
C4 C3 La 75.3(2) . . ?
C4 C3 H3 109.4 . . ?
La C2 H2 134.1 . . ?
C3 C2 La 77.3(2) . . ?
C3 C2 H2 110.5 . . ?
C3 C2 C1 139.0(3) . . ?
C1 C2 La 74.55(19) . . ?
C1 C2 H2 110.5 . . ?
H12A C12 H12B 109.0 . . ?
C11 C12 H12A 111.0 . . ?
C11 C12 H12B 111.0 . . ?
C13 C12 H12A 111.0 . . ?
C13 C12 H12B 111.0 . . ?
C13 C12 C11 103.7(3) . . ?
C12 C11 H11A 110.9 . . ?
C12 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
C10 C11 C12 104.4(3) . . ?
C10 C11 H11A 110.9 . . ?
C10 C11 H11B 110.9 . . ?
La C4 H4 135.8 . . ?
C3 C4 La 77.4(2) . . ?
C3 C4 H4 110.0 . . ?
C5 C4 La 74.1(2) . . ?
C5 C4 C3 139.9(4) . . ?
C5 C4 H4 110.0 . . ?
La C6 H6 130.8 . . ?
C5 C6 La 76.0(2) . . ?
C5 C6 H6 110.2 . . ?
C5 C6 C7 139.6(4) . . ?
C7 C6 La 77.9(2) . . ?
C7 C6 H6 110.2 . . ?
La C1 H1 131.2 . . ?
C2 C1 La 77.83(19) . . ?
C2 C1 H1 110.0 . . ?
C9 C1 La 76.11(19) . . ?
C9 C1 C2 140.0(3) . . ?
C9 C1 H1 110.0 . . ?
La B1 H1A 173(2) . . ?
La B1 H1B 66(2) . . ?
La B1 H1C 70(2) . . ?
La B1 H1D 70(2) . . ?
H1A B1 H1B 121(3) . . ?
H1A B1 H1C 107(3) . . ?
H1A B1 H1D 106(3) . . ?
H1B B1 H1C 108(3) . . ?
H1B B1 H1D 104(3) . . ?
H1C B1 H1D 111(3) . . ?
La B2 H2A 68(3) . . ?
La B2 H2B 176(3) . . ?
La B2 H2C 60(2) . . ?
La B2 H2D 58(3) . . ?
H2A B2 H2B 108(4) . . ?
H2A B2 H2C 102(4) . . ?
H2A B2 H2D 92(4) . . ?
H2B B2 H2C 120(3) . . ?
H2B B2 H2D 124(4) . . ?
H2C B2 H2D 104(3) . . ?
O C10 C11 106.9(3) . . ?
O C10 H10A 110.3 . . ?
O C10 H10B 110.3 . . ?
C11 C10 H10A 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
La C5 H5 129.6 . . ?
C4 C5 La 78.3(2) . . ?
C4 C5 C6 139.3(4) . . ?
C4 C5 H5 110.4 . . ?
C6 C5 La 76.0(2) . . ?
C6 C5 H5 110.4 . . ?
La C7 H7 137.7 . . ?
C6 C7 La 74.4(2) . . ?
C6 C7 H7 109.9 . . ?
C8 C7 La 76.5(2) . . ?
C8 C7 C6 140.2(4) . . ?
C8 C7 H7 109.9 . . ?
La C8 H8 137.3 . . ?
C7 C8 La 76.1(2) . . ?
C7 C8 H8 109.9 . . ?
C9 C8 La 74.94(18) . . ?
C9 C8 C7 140.2(3) . . ?
C9 C8 H8 109.9 . . ?
La C9 H9 131.1 . . ?
C1 C9 La 76.23(19) . . ?
C1 C9 H9 110.1 . . ?
C8 C9 La 77.7(2) . . ?
C8 C9 C1 139.8(3) . . ?
C8 C9 H9 110.1 . . ?
O C13 C12 106.2(3) . . ?
O C13 H13A 110.5 . . ?
O C13 H13B 110.5 . . ?
C12 C13 H13A 110.5 . . ?
C12 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La O C10 C11 176.0(2) . . . . ?
La O C13 C12 163.7(2) . . . . ?
La C3 C2 C1 -47.4(4) . . . . ?
La C3 C4 C5 45.6(5) . . . . ?
La C2 C1 C9 -50.3(4) . . . . ?
La C4 C5 C6 51.9(5) . . . . ?
La C6 C5 C4 -52.5(5) . . . . ?
La C6 C7 C8 44.3(5) . . . . ?
La C1 C9 C8 -50.9(4) . . . . ?
La C7 C8 C9 44.3(5) . . . . ?
La C8 C9 C1 50.5(4) . . . . ?
C3 C2 C1 La 48.2(4) . . . . ?
C3 C2 C1 C9 -2.1(8) . . . . ?
C3 C4 C5 La -46.4(5) . . . . ?
C3 C4 C5 C6 5.4(9) . . . . ?
C2 C3 C4 La -42.7(5) . . . . ?
C2 C3 C4 C5 2.9(9) . . . . ?
C2 C1 C9 La 50.8(4) . . . . ?
C2 C1 C9 C8 -0.1(8) . . . . ?
C12 C11 C10 O 24.2(5) . . . . ?
C11 C12 C13 O 27.3(4) . . . . ?
C4 C3 C2 La 42.6(5) . . . . ?
C4 C3 C2 C1 -4.8(8) . . . . ?
C6 C7 C8 La -43.8(5) . . . . ?
C6 C7 C8 C9 0.5(9) . . . . ?
C10 O C13 C12 -12.8(4) . . . . ?
C5 C6 C7 La -50.7(5) . . . . ?
C5 C6 C7 C8 -6.4(10) . . . . ?
C7 C6 C5 La 51.2(5) . . . . ?
C7 C6 C5 C4 -1.3(10) . . . . ?
C7 C8 C9 La -44.6(5) . . . . ?
C7 C8 C9 C1 5.9(8) . . . . ?
C13 O C10 C11 -7.4(5) . . . . ?
C13 C12 C11 C10 -31.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '80.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   5.1
_STOE_evaluation_integration_B   -2.0
_STOE_evaluation_integration_EMS 0.011
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 89.0
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 59.1
_STOE_evaluation_LANA_max_2theta_desired 59.1
_STOE_evaluation_LANA_mean_redundancy 2.3
_STOE_evaluation_LANA_number_refls_after_OR 9000
_STOE_evaluation_LANA_number_refls_outliers 1454
_STOE_evaluation_LANA_number_refls_total 10454
_STOE_evaluation_LANA_number_refls_unique 3948
_STOE_evaluation_LANA_number_refls_written 9000
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           7.1   13.3   19.5   25.7   31.9   38.1   44.3   50.5   56.7
#----------------------------------------------------------------------------
<Resolution>    5.07   2.93   2.07   1.60   1.29   1.08   0.94   0.83   0.77
N(total)          36    315    676   1205   1492   1798   2136   1921    875
<Redundancy>     1.6    3.0    3.1    3.2    2.7    2.6    2.4    1.9    1.4
Complet. [%%]    83.3  100.0  100.0  100.0   99.3   99.8   99.7   97.9   56.6
<I/sigma>       99.7   63.2   47.7   32.8   23.5   14.7   10.5    7.4    5.7
R(int)         0.049  0.014  0.014  0.018  0.019  0.024  0.035  0.052  0.072
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     LMM125_test
_STOE_measurement_max_exposure_per_frame '2.0 s'
_STOE_measurement_mean_exposure_per_frame '2.0 s'
_STOE_measurement_min_exposure_per_frame '2.0 s'
_STOE_measurement_total_exposure_time '17 min'
_STOE_measurement_total_frame_number 497
_STOE_measurement_total_run_number 9
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lmm186_amp2
_database_code_depnum_ccdc_archive 'CCDC 2267629'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT),
Germany
;
_audit_update_record             
;
2023-06-05 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2

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

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H25 B2 Ce O'
_chemical_formula_sum            'C13 H25 B2 Ce O'
_chemical_formula_weight         359.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   7.3380(6)
_cell_length_b                   8.7957(4)
_cell_length_c                   23.9487(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.499(6)
_cell_angle_gamma                90
_cell_volume                     1544.25(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12441
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.930
_exptl_absorpt_correction_T_max  0.8537
_exptl_absorpt_correction_T_min  0.4600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12240
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.576
_diffrn_reflns_theta_min         2.467
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details      
;
 727 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3030
_reflns_number_total             3955
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.189.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.11.0 (STOE, 2022)
X-Area LANA 2.7.9.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.514
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3955
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+13.5898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1400
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H2D-H2C \\sim H2C-H2B \\sim H2D-H2B
 with sigma of 0.02
 H2B-H2A \\sim H2A-H2C \\sim H2A-H2D
 with sigma of 0.02
 H1B-H1D \\sim H1D-H1A \\sim H1D-H1C
 with sigma of 0.02
 H1A-H1B \\sim H1B-H1C \\sim H1A-H1C
 with sigma of 0.02
 B1-H1A \\sim B1-H1C \\sim B1-H1B
 with sigma of 0.02
 B2-H2C \\sim B2-H2D \\sim B2-H2B
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C13(H13A,H13B), C11(H11A,H11B), C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C1(H1), C3(H3), C2(H2), C5(H5), C6(H6), C4(H4), C9(H9), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Ce Ce 0.66340(5) 0.34048(4) 0.63123(2) 0.02394(13) Uani 1 1 d . . . . .
O O 0.4202(7) 0.1881(6) 0.58599(19) 0.0302(11) Uani 1 1 d . . . . .
C7 C 0.6780(13) 0.6692(9) 0.6298(3) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.724893 0.742437 0.605059 0.052 Uiso 1 1 calc R U . . .
C1 C 0.3138(12) 0.4428(11) 0.6697(4) 0.045(2) Uani 1 1 d . . . . .
H1 H 0.193462 0.405492 0.662667 0.054 Uiso 1 1 calc R U . . .
C3 C 0.5586(14) 0.3668(10) 0.7474(3) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.549378 0.301053 0.778669 0.057 Uiso 1 1 calc R U . . .
C10 C 0.3222(12) 0.2292(12) 0.5337(3) 0.046(2) Uani 1 1 d . . . . .
H10A H 0.234340 0.312175 0.540033 0.055 Uiso 1 1 calc R U . . .
H10B H 0.408511 0.263202 0.505649 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3937(12) 0.3718(10) 0.7171(4) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.307832 0.306636 0.733528 0.052 Uiso 1 1 calc R U . . .
C5 C 0.8365(11) 0.5287(11) 0.7158(3) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.958682 0.532632 0.730516 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3449(12) 0.0491(10) 0.6080(3) 0.0403(19) Uani 1 1 d . . . . .
H13A H 0.285405 0.069116 0.643563 0.048 Uiso 1 1 calc R U . . .
H13B H 0.441888 -0.027751 0.614722 0.048 Uiso 1 1 calc R U . . .
C6 C 0.8133(13) 0.6271(10) 0.6691(4) 0.047(2) Uani 1 1 d . . . . .
H6 H 0.923409 0.680056 0.662788 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7333(13) 0.4276(11) 0.7467(3) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.806458 0.387573 0.776886 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2270(16) 0.0923(11) 0.5148(4) 0.060(3) Uani 1 1 d . . . . .
H11A H 0.297460 0.039052 0.486362 0.072 Uiso 1 1 calc R U . . .
H11B H 0.105315 0.118296 0.497981 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3550(12) 0.5503(10) 0.6298(3) 0.043(2) Uani 1 1 d . . . . .
H9 H 0.252037 0.567213 0.605150 0.051 Uiso 1 1 calc R U . . .
C8 C 0.4973(14) 0.6395(10) 0.6149(3) 0.047(2) Uani 1 1 d . . . . .
H8 H 0.459647 0.701786 0.584116 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2086(13) -0.0047(12) 0.5643(3) 0.051(2) Uani 1 1 d . . . . .
H12A H 0.232198 -0.112298 0.554840 0.062 Uiso 1 1 calc R U . . .
H12B H 0.083740 0.003246 0.578095 0.062 Uiso 1 1 calc R U . . .
B2 B 0.8378(12) 0.0850(10) 0.6612(4) 0.0328(18) Uani 1 1 d D . . . .
B1 B 0.8076(12) 0.3657(10) 0.5317(3) 0.0315(18) Uani 1 1 d D . . . .
H1A H 0.883(8) 0.402(6) 0.571(2) 0.019(17) Uiso 1 1 d D . . . .
H1B H 0.679(6) 0.435(6) 0.535(3) 0.04(2) Uiso 1 1 d D . . . .
H1C H 0.755(7) 0.252(5) 0.544(2) 0.021(18) Uiso 1 1 d D . . . .
H2A H 0.917(7) -0.028(7) 0.675(2) 0.010(15) Uiso 1 1 d D . . . .
H1D H 0.875(8) 0.374(6) 0.494(3) 0.04(2) Uiso 1 1 d D . . . .
H2B H 0.923(9) 0.189(7) 0.658(3) 0.07(3) Uiso 1 1 d D . . . .
H2C H 0.762(8) 0.078(8) 0.619(2) 0.06(3) Uiso 1 1 d D . . . .
H2D H 0.727(7) 0.121(7) 0.689(2) 0.026(19) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce O 2.447(5) . ?
Ce C7 2.894(8) . ?
Ce C1 2.906(8) . ?
Ce C3 2.929(7) . ?
Ce C2 2.928(7) . ?
Ce C5 2.869(7) . ?
Ce C6 2.881(9) . ?
Ce C4 2.893(8) . ?
Ce C9 2.919(8) . ?
Ce C8 2.918(9) . ?
Ce B2 2.669(9) . ?
Ce B1 2.659(8) . ?
Ce H1A 2.27(6) . ?
Ce H1B 2.45(7) . ?
Ce H1C 2.35(6) . ?
Ce H2B 2.39(8) . ?
Ce H2C 2.44(7) . ?
Ce H2D 2.41(6) . ?
O C10 1.461(8) . ?
O C13 1.450(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.387(13) . ?
C7 C8 1.383(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.401(13) . ?
C1 C9 1.387(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.385(13) . ?
C3 C4 1.390(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.454(13) . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.418(13) . ?
C5 C4 1.400(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.492(11) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.473(13) . ?
C9 H9 0.9500 . ?
C9 C8 1.366(14) . ?
C8 H8 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
B2 H2A 1.19(6) . ?
B2 H2B 1.12(5) . ?
B2 H2C 1.13(5) . ?
B2 H2D 1.13(5) . ?
B1 H1A 1.12(4) . ?
B1 H1B 1.13(4) . ?
B1 H1C 1.12(4) . ?
B1 H1D 1.06(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O Ce C7 124.7(2) . . ?
O Ce C1 70.9(2) . . ?
O Ce C3 104.3(2) . . ?
O Ce C2 82.0(2) . . ?
O Ce C5 157.0(2) . . ?
O Ce C6 151.6(2) . . ?
O Ce C4 131.6(2) . . ?
O Ce C9 77.9(2) . . ?
O Ce C8 98.2(2) . . ?
O Ce B2 89.4(2) . . ?
O Ce B1 87.7(2) . . ?
O Ce H1A 111.8(11) . . ?
O Ce H1B 80.4(12) . . ?
O Ce H1C 69.9(12) . . ?
O Ce H2B 111.8(13) . . ?
O Ce H2C 69.2(13) . . ?
O Ce H2D 86.4(14) . . ?
C7 Ce C1 74.2(3) . . ?
C7 Ce C3 86.8(2) . . ?
C7 Ce C2 86.6(2) . . ?
C7 Ce C9 52.9(3) . . ?
C7 Ce C8 27.5(3) . . ?
C7 Ce H1A 74.3(13) . . ?
C7 Ce H1B 69.3(12) . . ?
C7 Ce H1C 108.0(11) . . ?
C7 Ce H2B 122.0(13) . . ?
C7 Ce H2C 158.8(15) . . ?
C7 Ce H2D 143.0(13) . . ?
C1 Ce C3 53.3(3) . . ?
C1 Ce C2 27.8(3) . . ?
C1 Ce C9 27.5(3) . . ?
C1 Ce C8 52.7(3) . . ?
C1 Ce H1A 142.0(13) . . ?
C1 Ce H1B 105.6(10) . . ?
C1 Ce H1C 132.3(12) . . ?
C1 Ce H2B 142.5(14) . . ?
C1 Ce H2C 126.9(15) . . ?
C1 Ce H2D 102.5(12) . . ?
C3 Ce H1A 143.8(11) . . ?
C3 Ce H1B 152.7(11) . . ?
C3 Ce H1C 165.0(11) . . ?
C3 Ce H2B 91.7(15) . . ?
C3 Ce H2C 106.1(13) . . ?
C3 Ce H2D 64.3(12) . . ?
C2 Ce C3 27.4(3) . . ?
C2 Ce H1A 160.5(12) . . ?
C2 Ce H1B 133.4(11) . . ?
C2 Ce H1C 151.8(12) . . ?
C2 Ce H2B 114.9(14) . . ?
C2 Ce H2C 112.6(14) . . ?
C2 Ce H2D 77.8(12) . . ?
C5 Ce C7 54.3(3) . . ?
C5 Ce C1 88.1(2) . . ?
C5 Ce C3 53.9(3) . . ?
C5 Ce C2 75.1(2) . . ?
C5 Ce C6 28.6(3) . . ?
C5 Ce C4 28.1(3) . . ?
C5 Ce C9 87.8(2) . . ?
C5 Ce C8 75.1(3) . . ?
C5 Ce H1A 90.4(11) . . ?
C5 Ce H1B 115.4(13) . . ?
C5 Ce H1C 133.1(12) . . ?
C5 Ce H2B 79.0(14) . . ?
C5 Ce H2C 120.2(12) . . ?
C5 Ce H2D 89.1(13) . . ?
C6 Ce C7 27.8(3) . . ?
C6 Ce C1 87.7(3) . . ?
C6 Ce C3 75.2(3) . . ?
C6 Ce C2 87.6(2) . . ?
C6 Ce C4 54.4(3) . . ?
C6 Ce C9 74.7(3) . . ?
C6 Ce C8 53.5(3) . . ?
C6 Ce H1A 73.8(12) . . ?
C6 Ce H1B 88.0(13) . . ?
C6 Ce H1C 116.7(11) . . ?
C6 Ce H2B 96.5(13) . . ?
C6 Ce H2C 138.9(13) . . ?
C6 Ce H2D 117.1(14) . . ?
C4 Ce C7 75.0(2) . . ?
C4 Ce C1 74.8(3) . . ?
C4 Ce C3 27.6(3) . . ?
C4 Ce C2 53.2(3) . . ?
C4 Ce C9 87.1(2) . . ?
C4 Ce C8 86.8(2) . . ?
C4 Ce H1A 116.3(11) . . ?
C4 Ce H1B 142.4(13) . . ?
C4 Ce H1C 152.9(12) . . ?
C4 Ce H2B 77.6(15) . . ?
C4 Ce H2C 108.7(12) . . ?
C4 Ce H2D 68.7(13) . . ?
C9 Ce C3 74.1(3) . . ?
C9 Ce C2 53.2(3) . . ?
C9 Ce H1A 114.4(13) . . ?
C9 Ce H1B 80.9(10) . . ?
C9 Ce H1C 116.8(12) . . ?
C9 Ce H2B 164.7(15) . . ?
C9 Ce H2C 146.2(14) . . ?
C9 Ce H2D 130.0(12) . . ?
C8 Ce C3 86.0(2) . . ?
C8 Ce C2 73.6(3) . . ?
C8 Ce C9 27.1(3) . . ?
C8 Ce H1A 90.3(13) . . ?
C8 Ce H1B 66.7(11) . . ?
C8 Ce H1C 108.3(11) . . ?
C8 Ce H2B 149.5(13) . . ?
C8 Ce H2C 164.1(12) . . ?
C8 Ce H2D 150.1(12) . . ?
B2 Ce C7 145.8(3) . . ?
B2 Ce C1 126.5(3) . . ?
B2 Ce C3 87.3(3) . . ?
B2 Ce C2 102.8(3) . . ?
B2 Ce C5 96.0(3) . . ?
B2 Ce C6 118.7(3) . . ?
B2 Ce C4 84.4(3) . . ?
B2 Ce C9 153.9(3) . . ?
B2 Ce C8 171.0(3) . . ?
B2 Ce H1A 91.4(13) . . ?
B2 Ce H1B 119.8(11) . . ?
B2 Ce H1C 78.9(12) . . ?
B2 Ce H2B 24.7(12) . . ?
B2 Ce H2C 25.0(12) . . ?
B2 Ce H2D 25.0(12) . . ?
B1 Ce C7 83.7(2) . . ?
B1 Ce C1 130.5(3) . . ?
B1 Ce C3 167.6(3) . . ?
B1 Ce C2 158.3(3) . . ?
B1 Ce C5 113.8(3) . . ?
B1 Ce C6 92.7(3) . . ?
B1 Ce C4 140.7(3) . . ?
B1 Ce C9 106.0(3) . . ?
B1 Ce C8 89.1(3) . . ?
B1 Ce B2 96.1(3) . . ?
B1 Ce H1A 24.6(11) . . ?
B1 Ce H1B 25.2(10) . . ?
B1 Ce H1C 24.8(10) . . ?
B1 Ce H2B 86.7(15) . . ?
B1 Ce H2C 80.9(13) . . ?
B1 Ce H2D 120.7(12) . . ?
H1A Ce H1B 42.4(18) . . ?
H1A Ce H1C 43.8(18) . . ?
H1A Ce H2B 73.8(19) . . ?
H1A Ce H2C 85.8(19) . . ?
H1A Ce H2D 115.5(18) . . ?
H1B Ce H1C 41.8(17) . . ?
H1B Ce H2B 111.7(18) . . ?
H1B Ce H2C 100.7(17) . . ?
H1B Ce H2D 142.9(16) . . ?
H1C Ce H2B 78.3(19) . . ?
H1C Ce H2C 59.0(17) . . ?
H1C Ce H2D 101.1(16) . . ?
H2B Ce H2C 43(2) . . ?
H2B Ce H2D 43(2) . . ?
H2C Ce H2D 42(2) . . ?
C10 O Ce 124.5(5) . . ?
C13 O Ce 125.7(4) . . ?
C13 O C10 109.8(6) . . ?
Ce C7 H7 134.4 . . ?
C6 C7 Ce 75.6(5) . . ?
C6 C7 H7 109.6 . . ?
C8 C7 Ce 77.2(5) . . ?
C8 C7 H7 109.6 . . ?
C8 C7 C6 140.7(9) . . ?
Ce C1 H1 131.6 . . ?
C2 C1 Ce 77.0(5) . . ?
C2 C1 H1 110.0 . . ?
C9 C1 Ce 76.8(5) . . ?
C9 C1 H1 110.0 . . ?
C9 C1 C2 140.0(9) . . ?
Ce C3 H3 136.9 . . ?
C2 C3 Ce 76.3(4) . . ?
C2 C3 H3 110.0 . . ?
C2 C3 C4 140.0(8) . . ?
C4 C3 Ce 74.7(4) . . ?
C4 C3 H3 110.0 . . ?
O C10 H10A 110.6 . . ?
O C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
C11 C10 O 105.9(7) . . ?
C11 C10 H10A 110.6 . . ?
C11 C10 H10B 110.6 . . ?
Ce C2 H2 135.7 . . ?
C1 C2 Ce 75.2(4) . . ?
C1 C2 H2 110.1 . . ?
C3 C2 Ce 76.4(5) . . ?
C3 C2 C1 139.9(8) . . ?
C3 C2 H2 110.1 . . ?
Ce C5 H5 131.7 . . ?
C6 C5 Ce 76.2(5) . . ?
C6 C5 H5 110.5 . . ?
C4 C5 Ce 76.9(5) . . ?
C4 C5 H5 110.5 . . ?
C4 C5 C6 139.0(8) . . ?
O C13 H13A 110.6 . . ?
O C13 H13B 110.6 . . ?
O C13 C12 105.5(6) . . ?
H13A C13 H13B 108.8 . . ?
C12 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
Ce C6 H6 134.0 . . ?
C7 C6 Ce 76.6(5) . . ?
C7 C6 C5 139.0(9) . . ?
C7 C6 H6 110.5 . . ?
C5 C6 Ce 75.2(5) . . ?
C5 C6 H6 110.5 . . ?
Ce C4 H4 134.5 . . ?
C3 C4 Ce 77.6(4) . . ?
C3 C4 C5 140.5(8) . . ?
C3 C4 H4 109.7 . . ?
C5 C4 Ce 75.0(4) . . ?
C5 C4 H4 109.7 . . ?
C10 C11 H11A 110.4 . . ?
C10 C11 H11B 110.4 . . ?
C10 C11 C12 106.7(7) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
Ce C9 H9 134.5 . . ?
C1 C9 Ce 75.7(5) . . ?
C1 C9 H9 110.1 . . ?
C8 C9 Ce 76.4(5) . . ?
C8 C9 C1 139.8(8) . . ?
C8 C9 H9 110.1 . . ?
Ce C8 H8 136.8 . . ?
C7 C8 Ce 75.2(5) . . ?
C7 C8 H8 109.5 . . ?
C9 C8 Ce 76.5(5) . . ?
C9 C8 C7 140.9(8) . . ?
C9 C8 H8 109.5 . . ?
C13 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
C11 C12 C13 107.4(7) . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
Ce B2 H2A 179(3) . . ?
Ce B2 H2B 63(4) . . ?
Ce B2 H2C 66(4) . . ?
Ce B2 H2D 65(3) . . ?
H2A B2 H2B 116(3) . . ?
H2A B2 H2C 115(3) . . ?
H2A B2 H2D 115(3) . . ?
H2B B2 H2C 104(3) . . ?
H2B B2 H2D 103(3) . . ?
H2C B2 H2D 102(3) . . ?
Ce B1 H1A 58(3) . . ?
Ce B1 H1B 67(3) . . ?
Ce B1 H1C 62(3) . . ?
Ce B1 H1D 176(3) . . ?
H1A B1 H1B 100(3) . . ?
H1A B1 H1C 101(3) . . ?
H1A B1 H1D 118(3) . . ?
H1B B1 H1C 99(3) . . ?
H1B B1 H1D 117(3) . . ?
H1C B1 H1D 118(3) . . ?

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
Ce O C10 C11 165.5(6) . . . . ?
Ce O C13 C12 -177.2(5) . . . . ?
Ce C7 C6 C5 -47.7(11) . . . . ?
Ce C7 C8 C9 45.0(11) . . . . ?
Ce C1 C2 C3 46.3(11) . . . . ?
Ce C1 C9 C8 -47.4(11) . . . . ?
Ce C3 C2 C1 -46.0(11) . . . . ?
Ce C3 C4 C5 46.9(11) . . . . ?
Ce C5 C6 C7 48.1(11) . . . . ?
Ce C5 C4 C3 -47.6(12) . . . . ?
Ce C9 C8 C7 -44.7(11) . . . . ?
O C10 C11 C12 22.1(11) . . . . ?
O C13 C12 C11 7.9(11) . . . . ?
C1 C9 C8 Ce 47.2(11) . . . . ?
C1 C9 C8 C7 2(2) . . . . ?
C10 O C13 C12 5.9(10) . . . . ?
C10 C11 C12 C13 -18.8(12) . . . . ?
C2 C1 C9 Ce 50.2(11) . . . . ?
C2 C1 C9 C8 3(2) . . . . ?
C2 C3 C4 Ce -45.0(12) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C13 O C10 C11 -17.6(10) . . . . ?
C6 C7 C8 Ce -47.1(11) . . . . ?
C6 C7 C8 C9 -2(2) . . . . ?
C6 C5 C4 Ce 50.1(11) . . . . ?
C6 C5 C4 C3 3(2) . . . . ?
C4 C3 C2 Ce 44.6(12) . . . . ?
C4 C3 C2 C1 -1(2) . . . . ?
C4 C5 C6 Ce -50.3(11) . . . . ?
C4 C5 C6 C7 -2.2(19) . . . . ?
C9 C1 C2 Ce -50.2(11) . . . . ?
C9 C1 C2 C3 -4(2) . . . . ?
C8 C7 C6 Ce 47.5(11) . . . . ?
C8 C7 C6 C5 0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '80.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   5.1
_STOE_evaluation_integration_B   -2.0
_STOE_evaluation_integration_EMS 0.010
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 91.2
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 59.2
_STOE_evaluation_LANA_max_2theta_desired 59.2
_STOE_evaluation_LANA_mean_redundancy 3.1
_STOE_evaluation_LANA_number_refls_after_OR 12240
_STOE_evaluation_LANA_number_refls_outliers 3333
_STOE_evaluation_LANA_number_refls_total 15573
_STOE_evaluation_LANA_number_refls_unique 3955
_STOE_evaluation_LANA_number_refls_written 12240
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           7.1   13.3   19.5   25.7   31.9   38.1   44.3   50.5   56.7
#----------------------------------------------------------------------------
<Resolution>    5.03   2.93   2.07   1.59   1.30   1.08   0.94   0.83   0.76
N(total)          48    422   1006   1790   2051   2631   3173   3094   1358
<Redundancy>     1.7    3.6    4.3    4.6    3.5    3.4    3.3    2.7    1.9
Complet. [%%]   100.0  100.0  100.0  100.0   99.8  100.0  100.0   99.1   63.9
<I/sigma>      102.8   53.7   39.7   24.2   18.5   11.2    7.4    4.4    2.9
R(int)         0.057  0.028  0.028  0.035  0.033  0.044  0.059  0.101  0.142
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     LMM186_amp2
_STOE_measurement_max_exposure_per_frame '20.0 s'
_STOE_measurement_mean_exposure_per_frame '20.0 s'
_STOE_measurement_min_exposure_per_frame '20.0 s'
_STOE_measurement_total_exposure_time '4.0 h'
_STOE_measurement_total_frame_number 727
_STOE_measurement_total_run_number 10
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lmm186_thf
_database_code_depnum_ccdc_archive 'CCDC 2267631'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT),
Germany
;
_audit_update_record             
;
2023-06-05 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2

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

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H48 B2 Ce O5, C4 H8 O, C9 H9'
_chemical_formula_sum            'C33 H65 B2 Ce O6'
_chemical_formula_weight         719.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   8.3963(4)
_cell_length_b                   9.0379(4)
_cell_length_c                   24.4820(11)
_cell_angle_alpha                94.106(4)
_cell_angle_beta                 93.801(4)
_cell_angle_gamma                94.191(4)
_cell_volume                     1843.31(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16727
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.630
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  0.8483
_exptl_absorpt_correction_T_min  0.4420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             758
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 -3 11 0.0552
30 -7 -22 0.0430
30 1 -29 0.0637
-17 30 -14 0.3368
-4 5 30 0.1798
-30 2 7 0.0273
-10 -1 9 0.0650
0 0 -1 0.1706

_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            48567
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.731
_diffrn_reflns_theta_min         2.266
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details      
;
 1296 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                33495
_reflns_number_total             48567
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)'
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.193
_refine_diff_density_min         -2.070
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         48567
_refine_ls_number_restraints     207
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.025
_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)+(0.0736P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1483
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4165(8)
 0.5835(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Restrained distances
 Ce-H2D \\sim Ce-H2C \\sim Ce-H2B
 with sigma of 0.01
 B1-H1B \\sim B1-H1C \\sim B1-H1D
 with sigma of 0.01
 C9A-C1A \\sim C9A-C8A \\sim C8A-C7A \\sim C7A-C6A \\sim C6A-C5A \\sim C5A-C4A
\\sim C4A-C3A \\sim C3A-C2A
 \\sim C2A-C1A
 with sigma of 0.02
 Ce-H1B \\sim Ce-H1C \\sim Ce-H1D
 with sigma of 0.01
 H1B-H1D \\sim H1D-H1C \\sim H1B-H1C
 with sigma of 0.02
 B2-H2D \\sim B2-H2C \\sim B2-H2B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C1A \\sim
C2A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C25 \\sim C24B \\sim C23B \\sim C22 \\sim O4: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
C23A \\sim C24A \\sim C25 \\sim O4 \\sim C22: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C1B \\sim C8B \\sim C9B \\sim C7B \\sim C6B \\sim C5B \\sim C4B \\sim C3B \\sim
C2B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Others
 Fixed Sof: H22A(0.5) H22B(0.5) H22C(0.5) H22D(0.5) C31(0.5) H31A(0.5)
 H31B(0.5) C23A(0.5) H23A(0.5) H23B(0.5) C30(0.5) H30A(0.5) H30B(0.5) C6B(0.5)
 H6B(0.5) C4B(0.5) H4B(0.5) O6(0.5) C5B(0.5) H5B(0.5) C24B(0.5) H24A(0.5)
 H24B(0.5) C7B(0.5) H7B(0.5) C8B(0.5) H8B(0.5) C5A(0.5) H5A(0.5) C3A(0.5)
 H3A(0.5) C4A(0.5) H4A(0.5) O7(0.5) C34(0.5) H34A(0.5) H34B(0.5) C37(0.5)
 H37A(0.5) H37B(0.5) C36(0.5) H36A(0.5) H36B(0.5) C35(0.5) H35A(0.5) H35B(0.5)
 C32(0.5) H32A(0.5) H32B(0.5) C33(0.5) H33A(0.5) H33B(0.5) C7A(0.5) H7A(0.5)
 C2A(0.5) H2AA(0.5) C1B(0.5) H1BA(0.5) C9B(0.5) H9B(0.5) C2B(0.5) H2BA(0.5)
 C3B(0.5) H3B(0.5) C6A(0.5) H6A(0.5) C9A(0.5) H9A(0.5) C8A(0.5) H8A(0.5)
 C1A(0.5) H1AA(0.5) H25C(0.5) H25D(0.5) H25A(0.5) H25B(0.5) C24A(0.5) H24C(0.5)
 H24D(0.5) C23B(0.5) H23C(0.5) H23D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C12(H12A,H12B), C26(H26A,H26B), C10(H10A,H10B), C14(H14A,
 H14B), C11(H11A,H11B), C20(H20A,H20B), C18(H18A,H18B), C29(H29A,H29B),
 C19(H19A,H19B), C22(H22A,H22B), C22(H22C,H22D), C16(H16A,H16B), C15(H15A,H15B),
  C17(H17A,H17B), C27(H27A,H27B), C21(H21A,H21B), C31(H31A,H31B), C23A(H23A,
 H23B), C30(H30A,H30B), C28(H28A,H28B), C24B(H24A,H24B), C34(H34A,H34B),
 C37(H37A,H37B), C36(H36A,H36B), C35(H35A,H35B), C32(H32A,H32B), C33(H33A,H33B),
  C25(H25C,H25D), C25(H25A,H25B), C24A(H24C,H24D), C23B(H23C,H23D)
6.b Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C4B(H4B), C5B(H5B), C7B(H7B), C8B(H8B), C5A(H5A), C3A(H3A),
 C4A(H4A), C7A(H7A), C2A(H2AA), C1B(H1BA), C9B(H9B), C2B(H2BA), C3B(H3B),
 C6A(H6A), C9A(H9A), C8A(H8A), C1A(H1AA)
;
_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
Ce Ce 0.67814(4) 0.32213(3) 0.74952(2) 0.02571(11) Uani 1 1 d D . . . .
O1 O 0.8336(4) 0.1574(4) 0.68889(14) 0.0289(9) Uani 1 1 d . . . . .
O3 O 0.4927(4) 0.5301(4) 0.75239(16) 0.0345(9) Uani 1 1 d . . . . .
O2 O 0.6647(5) 0.4201(4) 0.65580(14) 0.0305(9) Uani 1 1 d . . . . .
O5 O 0.8332(4) 0.1530(4) 0.80834(15) 0.0339(10) Uani 1 1 d . . . . .
O4 O 0.5727(5) 0.3393(5) 0.84362(15) 0.0425(9) Uani 1 1 d . U . . .
B1 B 0.4242(9) 0.1261(8) 0.7200(3) 0.0318(16) Uani 1 1 d D . . . .
B2 B 0.9233(10) 0.5279(9) 0.7793(3) 0.043(2) Uani 1 1 d D . . . .
C13 C 0.9722(7) 0.2013(6) 0.6582(2) 0.0329(14) Uani 1 1 d . . . . .
H13A H 1.064266 0.240938 0.683712 0.040 Uiso 1 1 calc R U . . .
H13B H 0.945222 0.278771 0.633255 0.040 Uiso 1 1 calc R U . . .
C12 C 1.0115(7) 0.0625(6) 0.6259(2) 0.0321(13) Uani 1 1 d . . . . .
H12A H 1.127900 0.062577 0.621617 0.039 Uiso 1 1 calc R U . . .
H12B H 0.953349 0.051612 0.589156 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7740(7) 0.0371(7) 0.8418(3) 0.0412(16) Uani 1 1 d . . . . .
H26A H 0.676430 -0.017899 0.823421 0.049 Uiso 1 1 calc R U . . .
H26B H 0.748112 0.080659 0.878055 0.049 Uiso 1 1 calc R U . . .
C10 C 0.8041(7) -0.0031(6) 0.6812(2) 0.0305(13) Uani 1 1 d . . . . .
H10A H 0.712712 -0.031051 0.653846 0.037 Uiso 1 1 calc R U . . .
H10B H 0.779281 -0.044757 0.716275 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6057(8) 0.3350(7) 0.6042(2) 0.0368(15) Uani 1 1 d . . . . .
H14A H 0.488105 0.313988 0.602842 0.044 Uiso 1 1 calc R U . . .
H14B H 0.656083 0.239433 0.600472 0.044 Uiso 1 1 calc R U . . .
C11 C 0.9548(7) -0.0607(6) 0.6613(2) 0.0346(14) Uani 1 1 d . . . . .
H11A H 0.932668 -0.157168 0.639285 0.042 Uiso 1 1 calc R U . . .
H11B H 1.034096 -0.071940 0.692141 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3697(8) 0.7476(7) 0.7809(2) 0.0398(15) Uani 1 1 d . . . . .
H20A H 0.401305 0.855687 0.785629 0.048 Uiso 1 1 calc R U . . .
H20B H 0.285084 0.723813 0.805893 0.048 Uiso 1 1 calc R U . . .
C18 C 0.3501(7) 0.5389(7) 0.7160(2) 0.0360(14) Uani 1 1 d . . . . .
H18A H 0.259859 0.473726 0.727112 0.043 Uiso 1 1 calc R U . . .
H18B H 0.370528 0.508030 0.677596 0.043 Uiso 1 1 calc R U . . .
C29 C 1.0085(7) 0.1603(8) 0.8147(3) 0.0431(16) Uani 1 1 d . . . . .
H29A H 1.050190 0.241715 0.842278 0.052 Uiso 1 1 calc R U . . .
H29B H 1.054444 0.178330 0.779351 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3125(9) 0.6996(7) 0.7212(3) 0.0456(17) Uani 1 1 d . . . . .
H19A H 0.196295 0.709404 0.714419 0.055 Uiso 1 1 calc R U . . .
H19B H 0.371555 0.758755 0.695451 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6640(8) 0.3898(8) 0.8954(2) 0.0452(11) Uani 1 1 d . U . . .
H22A H 0.675394 0.499685 0.901419 0.054 Uiso 0.5 1 calc R U P A 1
H22B H 0.771138 0.350600 0.897787 0.054 Uiso 0.5 1 calc R U P A 1
H22C H 0.758292 0.331050 0.900222 0.054 Uiso 0.5 1 calc R U P B 2
H22D H 0.702780 0.495755 0.894780 0.054 Uiso 0.5 1 calc R U P B 2
C16 C 0.6457(9) 0.5876(7) 0.5861(3) 0.0468(18) Uani 1 1 d . . . . .
H16A H 0.710528 0.661721 0.567326 0.056 Uiso 1 1 calc R U . . .
H16B H 0.534350 0.616626 0.586549 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6517(9) 0.4322(7) 0.5592(2) 0.0483(18) Uani 1 1 d . . . . .
H15A H 0.574586 0.414072 0.526657 0.058 Uiso 1 1 calc R U . . .
H15B H 0.760552 0.415105 0.548134 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7169(8) 0.5711(6) 0.6432(3) 0.0441(17) Uani 1 1 d . . . . .
H17A H 0.835221 0.584810 0.644599 0.053 Uiso 1 1 calc R U . . .
H17B H 0.677884 0.645448 0.669743 0.053 Uiso 1 1 calc R U . . .
C27 C 0.9040(9) -0.0625(9) 0.8480(4) 0.072(2) Uani 1 1 d . . . . .
H27A H 0.916617 -0.089564 0.886398 0.086 Uiso 1 1 calc R U . . .
H27B H 0.878656 -0.155002 0.823797 0.086 Uiso 1 1 calc R U . . .
C21 C 0.5097(10) 0.6600(8) 0.7915(3) 0.064(2) Uani 1 1 d . . . . .
H21A H 0.610223 0.720700 0.786865 0.077 Uiso 1 1 calc R U . . .
H21B H 0.513027 0.628958 0.829517 0.077 Uiso 1 1 calc R U . . .
C31 C 0.545(5) 0.053(4) 0.4651(16) 0.049(9) Uani 0.5 1 d . . P C -1
H31A H 0.531839 0.003988 0.427363 0.059 Uiso 0.5 1 calc R U P C -1
H31B H 0.578788 0.159442 0.463686 0.059 Uiso 0.5 1 calc R U P C -1
C23A C 0.549(2) 0.3170(17) 0.9362(6) 0.045(4) Uani 0.5 1 d . U P D 1
H23A H 0.555441 0.207902 0.935175 0.054 Uiso 0.5 1 calc R U P D 1
H23B H 0.574001 0.360673 0.974323 0.054 Uiso 0.5 1 calc R U P D 1
C30 C 0.655(9) -0.021(6) 0.5004(17) 0.106(18) Uani 0.5 1 d . . P C -1
H30A H 0.655812 -0.126295 0.486028 0.127 Uiso 0.5 1 calc R U P C -1
H30B H 0.764652 0.026486 0.498431 0.127 Uiso 0.5 1 calc R U P C -1
C6B C 1.067(3) 0.715(3) 0.5400(12) 0.039(5) Uani 0.5 1 d . U P E -1
H6B H 1.104518 0.810229 0.556388 0.047 Uiso 0.5 1 calc R U P E -1
C28 C 1.0510(9) 0.0143(10) 0.8331(3) 0.080(3) Uani 1 1 d . . . . .
H28A H 1.097497 -0.044162 0.803241 0.096 Uiso 1 1 calc R U . . .
H28B H 1.130418 0.028821 0.865173 0.096 Uiso 1 1 calc R U . . .
C4B C 0.871(3) 0.639(4) 0.4531(12) 0.039(5) Uani 0.5 1 d . U P E -1
H4B H 0.804574 0.698382 0.432274 0.047 Uiso 0.5 1 calc R U P E -1
O6 O 0.6216(10) -0.0176(10) 0.5525(4) 0.041(2) Uani 0.5 1 d . . P C -1
C5B C 0.961(3) 0.729(3) 0.4948(14) 0.042(5) Uani 0.5 1 d . U P E -1
H5B H 0.945511 0.830523 0.491096 0.051 Uiso 0.5 1 calc R U P E -1
C24B C 0.4321(19) 0.2739(19) 0.9195(6) 0.0504(14) Uani 0.5 1 d . U P D 2
H24A H 0.334484 0.296324 0.938067 0.061 Uiso 0.5 1 calc R U P D 2
H24B H 0.454304 0.169642 0.924882 0.061 Uiso 0.5 1 calc R U P D 2
C7B C 1.134(3) 0.606(4) 0.5688(11) 0.036(6) Uani 0.5 1 d . U P E -1
H7B H 1.190832 0.649004 0.601657 0.043 Uiso 0.5 1 calc R U P E -1
C8B C 1.144(4) 0.455(4) 0.5641(14) 0.037(6) Uani 0.5 1 d . U P E -1
H8B H 1.206759 0.426558 0.594928 0.044 Uiso 0.5 1 calc R U P E -1
C5A C 0.716(3) -0.056(3) 0.9941(8) 0.040(5) Uani 0.5 1 d D U P F -1
H5A H 0.825539 -0.076289 0.992452 0.048 Uiso 0.5 1 calc R U P F -1
C3A C 0.462(3) -0.176(2) 0.9348(9) 0.039(5) Uani 0.5 1 d D U P F -1
H3A H 0.455123 -0.249480 0.904874 0.046 Uiso 0.5 1 calc R U P F -1
C4A C 0.620(3) -0.145(3) 0.9542(9) 0.036(5) Uani 0.5 1 d D U P F -1
H4A H 0.685550 -0.204843 0.933077 0.043 Uiso 0.5 1 calc R U P F -1
O7 O 1.0499(12) 0.4109(11) 0.9294(4) 0.054(3) Uani 0.5 1 d . . P G -1
C34 C 1.052(3) 0.362(2) 0.9831(8) 0.067(6) Uani 0.5 1 d . . P G -1
H34A H 1.162800 0.361871 0.999284 0.080 Uiso 0.5 1 calc R U P G -1
H34B H 0.998322 0.260860 0.982783 0.080 Uiso 0.5 1 calc R U P G -1
C37 C 1.070(2) 0.5678(18) 0.9362(7) 0.072(5) Uani 0.5 1 d . . P G -1
H37A H 1.021221 0.611697 0.903883 0.086 Uiso 0.5 1 calc R U P G -1
H37B H 1.185617 0.601555 0.940506 0.086 Uiso 0.5 1 calc R U P G -1
C36 C 0.987(3) 0.616(2) 0.9884(10) 0.073(8) Uani 0.5 1 d . . P G -1
H36A H 1.056801 0.690510 1.012605 0.088 Uiso 0.5 1 calc R U P G -1
H36B H 0.884178 0.658093 0.979046 0.088 Uiso 0.5 1 calc R U P G -1
C35 C 0.963(2) 0.471(3) 1.0146(8) 0.076(7) Uani 0.5 1 d . . P G -1
H35A H 1.004595 0.482545 1.053590 0.092 Uiso 0.5 1 calc R U P G -1
H35B H 0.847498 0.437677 1.012883 0.092 Uiso 0.5 1 calc R U P G -1
C32 C 0.381(7) 0.029(5) 0.497(2) 0.078(14) Uani 0.5 1 d . . P C -1
H32A H 0.334366 0.124627 0.505541 0.093 Uiso 0.5 1 calc R U P C -1
H32B H 0.300645 -0.040931 0.475659 0.093 Uiso 0.5 1 calc R U P C -1
C33 C 0.444(5) -0.036(5) 0.5489(17) 0.055(10) Uani 0.5 1 d . . P C -1
H33A H 0.402856 0.016485 0.581443 0.066 Uiso 0.5 1 calc R U P C -1
H33B H 0.406882 -0.142504 0.548023 0.066 Uiso 0.5 1 calc R U P C -1
C7A C 0.580(3) 0.125(2) 1.0632(9) 0.042(5) Uani 0.5 1 d D U P F -1
H7A H 0.625968 0.190568 1.093111 0.050 Uiso 0.5 1 calc R U P F -1
C2A C 0.308(2) -0.1338(19) 0.9447(6) 0.043(4) Uani 0.5 1 d D U P F -1
H2AA H 0.229948 -0.184983 0.918945 0.052 Uiso 0.5 1 calc R U P F -1
C1B C 0.997(4) 0.288(3) 0.4814(13) 0.043(5) Uani 0.5 1 d . U P E -1
H1BA H 0.998891 0.184701 0.471846 0.052 Uiso 0.5 1 calc R U P E -1
C9B C 1.094(4) 0.328(4) 0.5295(12) 0.046(6) Uani 0.5 1 d . U P E -1
H9B H 1.139078 0.242480 0.542792 0.055 Uiso 0.5 1 calc R U P E -1
C2B C 0.899(3) 0.351(4) 0.4425(11) 0.038(6) Uani 0.5 1 d . U P E -1
H2BA H 0.854551 0.277482 0.415074 0.046 Uiso 0.5 1 calc R U P E -1
C3B C 0.848(4) 0.489(5) 0.4321(12) 0.038(6) Uani 0.5 1 d . U P E -1
H3B H 0.772485 0.479354 0.401045 0.046 Uiso 0.5 1 calc R U P E -1
C6A C 0.698(2) 0.055(2) 1.0361(8) 0.047(4) Uani 0.5 1 d D U P F -1
H6A H 0.800788 0.095087 1.051092 0.057 Uiso 0.5 1 calc R U P F -1
C9A C 0.280(3) 0.063(3) 1.0271(7) 0.037(5) Uani 0.5 1 d D U P F -1
H9A H 0.186346 0.099930 1.040829 0.044 Uiso 0.5 1 calc R U P F -1
C8A C 0.415(3) 0.127(3) 1.0591(10) 0.037(5) Uani 0.5 1 d D U P F -1
H8A H 0.382963 0.194237 1.087153 0.045 Uiso 0.5 1 calc R U P F -1
C1A C 0.237(2) -0.038(2) 0.9820(7) 0.042(4) Uani 0.5 1 d D U P F -1
H1AA H 0.124904 -0.042736 0.973615 0.051 Uiso 0.5 1 calc R U P F -1
H1A H 0.314(7) 0.049(6) 0.712(2) 0.032(15) Uiso 1 1 d . . . . .
H2A H 1.017(8) 0.606(7) 0.792(2) 0.053(19) Uiso 1 1 d . . . . .
H1B H 0.515(4) 0.105(4) 0.7533(13) 0.011(12) Uiso 1 1 d D . . . .
H1C H 0.407(4) 0.242(4) 0.7374(16) 0.037(16) Uiso 1 1 d D . . . .
H2B H 0.818(5) 0.566(4) 0.7532(19) 0.032(15) Uiso 1 1 d D . . . .
H2C H 0.947(4) 0.437(4) 0.7465(16) 0.025(14) Uiso 1 1 d D . . . .
H2D H 0.871(6) 0.465(6) 0.8135(14) 0.050(18) Uiso 1 1 d D . . . .
H1D H 0.511(4) 0.159(4) 0.6892(13) 0.039(16) Uiso 1 1 d D . . . .
C25 C 0.4082(8) 0.2977(8) 0.8557(2) 0.0499(11) Uani 1 1 d . U . . .
H25C H 0.364571 0.205063 0.834131 0.060 Uiso 0.5 1 calc R U P D 2
H25D H 0.337227 0.378151 0.848770 0.060 Uiso 0.5 1 calc R U P D 2
H25A H 0.387812 0.188029 0.852334 0.060 Uiso 0.5 1 calc R U P D 1
H25B H 0.332384 0.339595 0.829361 0.060 Uiso 0.5 1 calc R U P D 1
C24A C 0.3849(14) 0.3573(15) 0.9128(4) 0.031(3) Uani 0.5 1 d . U P D 1
H24C H 0.294678 0.303781 0.929075 0.038 Uiso 0.5 1 calc R U P D 1
H24D H 0.373416 0.465749 0.915800 0.038 Uiso 0.5 1 calc R U P D 1
C23B C 0.563(3) 0.372(2) 0.9410(8) 0.0480(14) Uani 0.5 1 d . U P D 2
H23C H 0.621918 0.329462 0.971753 0.058 Uiso 0.5 1 calc R U P D 2
H23D H 0.526375 0.468856 0.954326 0.058 Uiso 0.5 1 calc R U P D 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
Ce O1 2.519(4) . ?
Ce O3 2.527(4) . ?
Ce O2 2.516(3) . ?
Ce O5 2.542(4) . ?
Ce O4 2.521(4) . ?
Ce B1 2.696(7) . ?
Ce B2 2.697(8) . ?
Ce H1B 2.32(3) . ?
Ce H1C 2.34(3) . ?
Ce H2B 2.41(3) . ?
Ce H2C 2.42(3) . ?
Ce H2D 2.41(3) . ?
Ce H1D 2.33(3) . ?
O1 C13 1.472(6) . ?
O1 C10 1.451(6) . ?
O3 C18 1.456(7) . ?
O3 C21 1.453(7) . ?
O2 C14 1.468(6) . ?
O2 C17 1.463(6) . ?
O5 C26 1.454(6) . ?
O5 C29 1.466(7) . ?
O4 C22 1.464(7) . ?
O4 C25 1.460(7) . ?
B1 H1A 1.11(5) . ?
B1 H1B 1.12(3) . ?
B1 H1C 1.12(3) . ?
B1 H1D 1.12(3) . ?
B2 H2A 1.03(6) . ?
B2 H2B 1.14(3) . ?
B2 H2C 1.14(3) . ?
B2 H2D 1.14(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.504(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.526(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.472(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.501(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.509(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.530(8) . ?
C20 C21 1.483(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.507(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.484(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23A 1.577(17) . ?
C22 C23B 1.46(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.513(9) . ?
C16 C17 1.505(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.451(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.46(7) . ?
C31 C32 1.63(7) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.54(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 O6 1.32(5) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.39(2) . ?
C6B C7B 1.38(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.40(2) . ?
C4B C3B 1.41(3) . ?
O6 C33 1.49(4) . ?
C5B H5B 0.9500 . ?
C24B H24A 0.9900 . ?
C24B H24B 0.9900 . ?
C24B C25 1.593(15) . ?
C24B C23B 1.41(2) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.38(3) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.40(3) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.39(2) . ?
C5A C6A 1.41(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.38(2) . ?
C3A C2A 1.40(2) . ?
C4A H4A 0.9500 . ?
O7 C34 1.42(2) . ?
O7 C37 1.413(17) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.48(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.55(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.51(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.51(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C7A H7A 0.9500 . ?
C7A C6A 1.40(2) . ?
C7A C8A 1.38(2) . ?
C2A H2AA 0.9500 . ?
C2A C1A 1.407(18) . ?
C1B H1BA 0.9500 . ?
C1B C9B 1.39(2) . ?
C1B C2B 1.40(3) . ?
C9B H9B 0.9500 . ?
C2B H2BA 0.9500 . ?
C2B C3B 1.38(3) . ?
C3B H3B 0.9500 . ?
C6A H6A 0.9500 . ?
C9A H9A 0.9500 . ?
C9A C8A 1.40(2) . ?
C9A C1A 1.387(19) . ?
C8A H8A 0.9500 . ?
C1A H1AA 0.9500 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24A 1.493(12) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce O3 145.32(13) . . ?
O1 Ce O5 70.68(12) . . ?
O1 Ce O4 141.09(14) . . ?
O1 Ce B1 86.16(18) . . ?
O1 Ce B2 95.93(19) . . ?
O1 Ce H1B 83.1(9) . . ?
O1 Ce H1C 109.3(8) . . ?
O1 Ce H2B 105.4(12) . . ?
O1 Ce H2C 71.0(8) . . ?
O1 Ce H2D 106.8(15) . . ?
O1 Ce H1D 67.8(9) . . ?
O3 Ce O5 143.97(13) . . ?
O3 Ce B1 89.41(18) . . ?
O3 Ce B2 88.1(2) . . ?
O3 Ce H1B 105.6(9) . . ?
O3 Ce H1C 65.8(8) . . ?
O3 Ce H2B 66.9(10) . . ?
O3 Ce H2C 106.8(10) . . ?
O3 Ce H2D 91.1(15) . . ?
O3 Ce H1D 95.9(11) . . ?
O2 Ce O1 72.75(12) . . ?
O2 Ce O3 72.97(13) . . ?
O2 Ce O5 141.91(13) . . ?
O2 Ce O4 145.50(14) . . ?
O2 Ce B1 91.02(17) . . ?
O2 Ce B2 88.3(2) . . ?
O2 Ce H1B 112.8(8) . . ?
O2 Ce H1C 90.2(10) . . ?
O2 Ce H2B 69.9(10) . . ?
O2 Ce H2C 78.5(11) . . ?
O2 Ce H2D 112.9(9) . . ?
O2 Ce H1D 70.7(9) . . ?
O5 Ce B1 96.79(17) . . ?
O5 Ce B2 85.3(2) . . ?
O5 Ce H1B 73.0(8) . . ?
O5 Ce H1C 111.6(9) . . ?
O5 Ce H2B 110.3(8) . . ?
O5 Ce H2C 80.0(11) . . ?
O5 Ce H2D 69.0(13) . . ?
O5 Ce H1D 104.3(11) . . ?
O4 Ce O3 72.62(14) . . ?
O4 Ce O5 72.42(14) . . ?
O4 Ce B1 86.30(17) . . ?
O4 Ce B2 92.91(18) . . ?
O4 Ce H1B 74.7(9) . . ?
O4 Ce H1C 73.6(9) . . ?
O4 Ce H2B 98.5(12) . . ?
O4 Ce H2C 114.0(9) . . ?
O4 Ce H2D 70.2(10) . . ?
O4 Ce H1D 110.7(8) . . ?
B1 Ce B2 177.5(3) . . ?
B1 Ce H1B 24.3(7) . . ?
B1 Ce H1C 24.5(7) . . ?
B1 Ce H2B 152.7(8) . . ?
B1 Ce H2C 156.8(8) . . ?
B1 Ce H2D 155.1(8) . . ?
B1 Ce H1D 24.4(7) . . ?
B2 Ce H1B 157.4(8) . . ?
B2 Ce H1C 153.1(8) . . ?
B2 Ce H2B 25.1(8) . . ?
B2 Ce H2C 25.1(8) . . ?
B2 Ce H2D 25.0(8) . . ?
B2 Ce H1D 156.2(8) . . ?
H1B Ce H1C 41.3(13) . . ?
H1B Ce H2B 171.4(14) . . ?
H1B Ce H2C 147.6(14) . . ?
H1B Ce H2D 134.2(12) . . ?
H1B Ce H1D 42.2(12) . . ?
H1C Ce H2B 132.2(12) . . ?
H1C Ce H2C 168.1(14) . . ?
H1C Ce H2D 141.6(15) . . ?
H1C Ce H1D 42.2(13) . . ?
H2B Ce H2C 40.0(16) . . ?
H2B Ce H2D 44.8(16) . . ?
H2B Ce H1D 140.1(13) . . ?
H2C Ce H2D 44.0(15) . . ?
H2C Ce H1D 134.1(12) . . ?
H2D Ce H1D 172.9(17) . . ?
C13 O1 Ce 127.8(3) . . ?
C10 O1 Ce 124.0(3) . . ?
C10 O1 C13 108.1(4) . . ?
C18 O3 Ce 125.9(3) . . ?
C21 O3 Ce 125.4(4) . . ?
C21 O3 C18 108.6(5) . . ?
C14 O2 Ce 125.9(3) . . ?
C17 O2 Ce 125.9(3) . . ?
C17 O2 C14 108.2(4) . . ?
C26 O5 Ce 129.5(3) . . ?
C26 O5 C29 107.0(5) . . ?
C29 O5 Ce 123.5(3) . . ?
C22 O4 Ce 126.6(3) . . ?
C25 O4 Ce 125.3(3) . . ?
C25 O4 C22 108.1(4) . . ?
Ce B1 H1A 174(3) . . ?
Ce B1 H1B 58.6(16) . . ?
Ce B1 H1C 59.5(16) . . ?
Ce B1 H1D 59.3(17) . . ?
H1A B1 H1B 120(3) . . ?
H1A B1 H1C 116(3) . . ?
H1A B1 H1D 126(3) . . ?
H1B B1 H1C 94(3) . . ?
H1B B1 H1D 97(3) . . ?
H1C B1 H1D 97(3) . . ?
Ce B2 H2A 178(3) . . ?
Ce B2 H2B 63.3(17) . . ?
Ce B2 H2C 63.8(17) . . ?
Ce B2 H2D 63.3(18) . . ?
H2A B2 H2B 118(4) . . ?
H2A B2 H2C 117(4) . . ?
H2A B2 H2D 115(4) . . ?
H2B B2 H2C 92(3) . . ?
H2B B2 H2D 107(4) . . ?
H2C B2 H2D 105(4) . . ?
O1 C13 H13A 110.5 . . ?
O1 C13 H13B 110.5 . . ?
O1 C13 C12 106.0(4) . . ?
H13A C13 H13B 108.7 . . ?
C12 C13 H13A 110.5 . . ?
C12 C13 H13B 110.5 . . ?
C13 C12 H12A 111.2 . . ?
C13 C12 H12B 111.2 . . ?
C13 C12 C11 102.8(4) . . ?
H12A C12 H12B 109.1 . . ?
C11 C12 H12A 111.2 . . ?
C11 C12 H12B 111.2 . . ?
O5 C26 H26A 110.6 . . ?
O5 C26 H26B 110.6 . . ?
O5 C26 C27 105.9(5) . . ?
H26A C26 H26B 108.7 . . ?
C27 C26 H26A 110.6 . . ?
C27 C26 H26B 110.6 . . ?
O1 C10 H10A 110.5 . . ?
O1 C10 H10B 110.5 . . ?
O1 C10 C11 106.2(4) . . ?
H10A C10 H10B 108.7 . . ?
C11 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
O2 C14 H14A 110.6 . . ?
O2 C14 H14B 110.6 . . ?
O2 C14 C15 105.5(5) . . ?
H14A C14 H14B 108.8 . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C12 C11 H11A 111.5 . . ?
C12 C11 H11B 111.5 . . ?
C10 C11 C12 101.5(5) . . ?
C10 C11 H11A 111.5 . . ?
C10 C11 H11B 111.5 . . ?
H11A C11 H11B 109.3 . . ?
H20A C20 H20B 109.0 . . ?
C19 C20 H20A 111.0 . . ?
C19 C20 H20B 111.0 . . ?
C21 C20 H20A 111.0 . . ?
C21 C20 H20B 111.0 . . ?
C21 C20 C19 103.9(6) . . ?
O3 C18 H18A 110.6 . . ?
O3 C18 H18B 110.6 . . ?
O3 C18 C19 105.6(5) . . ?
H18A C18 H18B 108.7 . . ?
C19 C18 H18A 110.6 . . ?
C19 C18 H18B 110.6 . . ?
O5 C29 H29A 110.4 . . ?
O5 C29 H29B 110.4 . . ?
O5 C29 C28 106.4(5) . . ?
H29A C29 H29B 108.6 . . ?
C28 C29 H29A 110.4 . . ?
C28 C29 H29B 110.4 . . ?
C20 C19 H19A 111.3 . . ?
C20 C19 H19B 111.3 . . ?
C18 C19 C20 102.4(5) . . ?
C18 C19 H19A 111.3 . . ?
C18 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
O4 C22 H22A 112.0 . . ?
O4 C22 H22B 112.0 . . ?
O4 C22 H22C 109.7 . . ?
O4 C22 H22D 109.7 . . ?
O4 C22 C23A 98.8(6) . . ?
H22A C22 H22B 109.7 . . ?
H22C C22 H22D 108.2 . . ?
C23A C22 H22A 112.0 . . ?
C23A C22 H22B 112.0 . . ?
C23B C22 O4 109.7(9) . . ?
C23B C22 H22C 109.7 . . ?
C23B C22 H22D 109.7 . . ?
H16A C16 H16B 109.3 . . ?
C15 C16 H16A 111.4 . . ?
C15 C16 H16B 111.4 . . ?
C17 C16 H16A 111.4 . . ?
C17 C16 H16B 111.4 . . ?
C17 C16 C15 101.7(5) . . ?
C14 C15 C16 102.7(5) . . ?
C14 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
C16 C15 H15A 111.2 . . ?
C16 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
O2 C17 C16 105.7(5) . . ?
O2 C17 H17A 110.6 . . ?
O2 C17 H17B 110.6 . . ?
C16 C17 H17A 110.6 . . ?
C16 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
C26 C27 H27A 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
C28 C27 C26 108.4(6) . . ?
C28 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
O3 C21 C20 107.5(6) . . ?
O3 C21 H21A 110.2 . . ?
O3 C21 H21B 110.2 . . ?
C20 C21 H21A 110.2 . . ?
C20 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31A 111.7 . . ?
C30 C31 H31B 111.7 . . ?
C30 C31 C32 100(4) . . ?
C32 C31 H31A 111.7 . . ?
C32 C31 H31B 111.7 . . ?
C22 C23A H23A 111.5 . . ?
C22 C23A H23B 111.5 . . ?
H23A C23A H23B 109.3 . . ?
C24A C23A C22 101.5(11) . . ?
C24A C23A H23A 111.5 . . ?
C24A C23A H23B 111.5 . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
O6 C30 C31 114(5) . . ?
O6 C30 H30A 108.7 . . ?
O6 C30 H30B 108.7 . . ?
C5B C6B H6B 109.9 . . ?
C7B C6B H6B 109.9 . . ?
C7B C6B C5B 140(2) . . ?
C29 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
C27 C28 C29 106.8(6) . . ?
C27 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C5B C4B H4B 110.0 . . ?
C5B C4B C3B 140(3) . . ?
C3B C4B H4B 110.0 . . ?
C30 O6 C33 103(4) . . ?
C6B C5B C4B 140(2) . . ?
C6B C5B H5B 110.2 . . ?
C4B C5B H5B 110.2 . . ?
H24A C24B H24B 108.6 . . ?
C25 C24B H24A 110.4 . . ?
C25 C24B H24B 110.4 . . ?
C23B C24B H24A 110.4 . . ?
C23B C24B H24B 110.4 . . ?
C23B C24B C25 106.7(12) . . ?
C6B C7B H7B 110.5 . . ?
C8B C7B C6B 139(3) . . ?
C8B C7B H7B 110.5 . . ?
C7B C8B H8B 109.2 . . ?
C7B C8B C9B 142(3) . . ?
C9B C8B H8B 109.2 . . ?
C4A C5A H5A 110.9 . . ?
C4A C5A C6A 138(2) . . ?
C6A C5A H5A 110.9 . . ?
C4A C3A H3A 109.6 . . ?
C4A C3A C2A 141(2) . . ?
C2A C3A H3A 109.6 . . ?
C5A C4A H4A 109.2 . . ?
C3A C4A C5A 142(3) . . ?
C3A C4A H4A 109.2 . . ?
C37 O7 C34 105.6(12) . . ?
O7 C34 H34A 110.7 . . ?
O7 C34 H34B 110.7 . . ?
O7 C34 C35 105.0(17) . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 H34A 110.7 . . ?
C35 C34 H34B 110.7 . . ?
O7 C37 H37A 110.3 . . ?
O7 C37 H37B 110.3 . . ?
O7 C37 C36 107.1(14) . . ?
H37A C37 H37B 108.5 . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
C37 C36 H36A 111.4 . . ?
C37 C36 H36B 111.4 . . ?
H36A C36 H36B 109.3 . . ?
C35 C36 C37 101.8(19) . . ?
C35 C36 H36A 111.4 . . ?
C35 C36 H36B 111.4 . . ?
C34 C35 C36 106.3(16) . . ?
C34 C35 H35A 110.5 . . ?
C34 C35 H35B 110.5 . . ?
C36 C35 H35A 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
C31 C32 H32A 111.5 . . ?
C31 C32 H32B 111.5 . . ?
H32A C32 H32B 109.3 . . ?
C33 C32 C31 102(4) . . ?
C33 C32 H32A 111.5 . . ?
C33 C32 H32B 111.5 . . ?
O6 C33 C32 109(4) . . ?
O6 C33 H33A 110.0 . . ?
O6 C33 H33B 110.0 . . ?
C32 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C6A C7A H7A 110.8 . . ?
C8A C7A H7A 110.8 . . ?
C8A C7A C6A 138(2) . . ?
C3A C2A H2AA 111.0 . . ?
C3A C2A C1A 138.0(17) . . ?
C1A C2A H2AA 111.0 . . ?
C9B C1B H1BA 109.6 . . ?
C9B C1B C2B 141(2) . . ?
C2B C1B H1BA 109.6 . . ?
C8B C9B H9B 110.5 . . ?
C1B C9B C8B 139(3) . . ?
C1B C9B H9B 110.5 . . ?
C1B C2B H2BA 110.5 . . ?
C3B C2B C1B 139(2) . . ?
C3B C2B H2BA 110.5 . . ?
C4B C3B H3B 110.0 . . ?
C2B C3B C4B 140(3) . . ?
C2B C3B H3B 110.0 . . ?
C5A C6A H6A 109.4 . . ?
C7A C6A C5A 141.1(19) . . ?
C7A C6A H6A 109.4 . . ?
C8A C9A H9A 109.5 . . ?
C1A C9A H9A 109.5 . . ?
C1A C9A C8A 141(2) . . ?
C7A C8A C9A 141(3) . . ?
C7A C8A H8A 109.6 . . ?
C9A C8A H8A 109.6 . . ?
C2A C1A H1AA 110.0 . . ?
C9A C1A C2A 139.9(18) . . ?
C9A C1A H1AA 110.0 . . ?
O4 C25 C24B 100.8(7) . . ?
O4 C25 H25C 111.6 . . ?
O4 C25 H25D 111.6 . . ?
O4 C25 H25A 110.0 . . ?
O4 C25 H25B 110.0 . . ?
O4 C25 C24A 108.4(6) . . ?
C24B C25 H25C 111.6 . . ?
C24B C25 H25D 111.6 . . ?
H25C C25 H25D 109.4 . . ?
H25A C25 H25B 108.4 . . ?
C24A C25 H25A 110.0 . . ?
C24A C25 H25B 110.0 . . ?
C23A C24A H24C 112.9 . . ?
C23A C24A H24D 112.9 . . ?
C25 C24A C23A 94.2(9) . . ?
C25 C24A H24C 112.9 . . ?
C25 C24A H24D 112.9 . . ?
H24C C24A H24D 110.3 . . ?
C22 C23B H23C 110.7 . . ?
C22 C23B H23D 110.7 . . ?
C24B C23B C22 105.2(13) . . ?
C24B C23B H23C 110.7 . . ?
C24B C23B H23D 110.7 . . ?
H23C C23B H23D 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce O1 C13 C12 -176.3(3) . . . . ?
Ce O1 C10 C11 -158.9(3) . . . . ?
Ce O3 C18 C19 -162.2(4) . . . . ?
Ce O3 C21 C20 -176.2(4) . . . . ?
Ce O2 C14 C15 -169.2(4) . . . . ?
Ce O2 C17 C16 -165.3(4) . . . . ?
Ce O5 C26 C27 157.4(5) . . . . ?
Ce O5 C29 C28 -159.1(5) . . . . ?
Ce O4 C22 C23A -159.9(8) . . . . ?
Ce O4 C22 C23B -175.4(10) . . . . ?
Ce O4 C25 C24B 159.4(7) . . . . ?
Ce O4 C25 C24A -166.7(6) . . . . ?
O1 C13 C12 C11 -28.5(6) . . . . ?
O1 C10 C11 C12 -35.0(6) . . . . ?
O3 C18 C19 C20 -32.1(6) . . . . ?
O2 C14 C15 C16 -31.1(7) . . . . ?
O5 C26 C27 C28 16.4(9) . . . . ?
O5 C29 C28 C27 -11.4(9) . . . . ?
O4 C22 C23A C24A -45.4(10) . . . . ?
O4 C22 C23B C24B 16.7(19) . . . . ?
O4 C25 C24A C23A -41.0(10) . . . . ?
C13 O1 C10 C11 17.9(6) . . . . ?
C13 C12 C11 C10 38.4(6) . . . . ?
C26 O5 C29 C28 21.8(7) . . . . ?
C26 C27 C28 C29 -3.0(10) . . . . ?
C10 O1 C13 C12 7.1(6) . . . . ?
C14 O2 C17 C16 15.7(6) . . . . ?
C18 O3 C21 C20 2.9(8) . . . . ?
C29 O5 C26 C27 -23.5(7) . . . . ?
C19 C20 C21 O3 -22.9(7) . . . . ?
C22 O4 C25 C24B -19.7(9) . . . . ?
C22 O4 C25 C24A 14.1(9) . . . . ?
C22 C23A C24A C25 51.8(10) . . . . ?
C15 C16 C17 O2 -34.5(6) . . . . ?
C17 O2 C14 C15 9.8(6) . . . . ?
C17 C16 C15 C14 39.8(7) . . . . ?
C21 O3 C18 C19 18.8(7) . . . . ?
C21 C20 C19 C18 33.4(7) . . . . ?
C31 C30 O6 C33 38(4) . . . . ?
C31 C32 C33 O6 12(4) . . . . ?
C30 C31 C32 C33 8(5) . . . . ?
C30 O6 C33 C32 -29(3) . . . . ?
C6B C7B C8B C9B 0(7) . . . . ?
C5B C6B C7B C8B 9(6) . . . . ?
C5B C4B C3B C2B 2(6) . . . . ?
C7B C6B C5B C4B -3(5) . . . . ?
C7B C8B C9B C1B -4(7) . . . . ?
C3A C2A C1A C9A 0(4) . . . . ?
C4A C5A C6A C7A 7(4) . . . . ?
C4A C3A C2A C1A -2(4) . . . . ?
O7 C34 C35 C36 -29(2) . . . . ?
O7 C37 C36 C35 14.2(19) . . . . ?
C34 O7 C37 C36 -33.2(17) . . . . ?
C37 O7 C34 C35 39(2) . . . . ?
C37 C36 C35 C34 9(2) . . . . ?
C32 C31 C30 O6 -29(5) . . . . ?
C2A C3A C4A C5A 0(5) . . . . ?
C1B C2B C3B C4B 4(6) . . . . ?
C9B C1B C2B C3B 0(6) . . . . ?
C2B C1B C9B C8B -1(5) . . . . ?
C3B C4B C5B C6B -6(5) . . . . ?
C6A C5A C4A C3A -2(5) . . . . ?
C6A C7A C8A C9A 0(5) . . . . ?
C8A C7A C6A C5A -6(5) . . . . ?
C8A C9A C1A C2A 3(4) . . . . ?
C1A C9A C8A C7A 0(5) . . . . ?
C25 O4 C22 C23A 19.3(9) . . . . ?
C25 O4 C22 C23B 3.7(12) . . . . ?
C25 C24B C23B C22 -28.9(19) . . . . ?
C23B C24B C25 O4 30.7(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4165(8)
2 0.5835(8)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lmm127_test
_database_code_depnum_ccdc_archive 'CCDC 2267632'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT),
Germany
;
_audit_update_record             
;
2023-06-05 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2

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


_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H17 B2 La, 0.667(C7 H8)'
_chemical_formula_sum            'C13.67 H22.33 B2 La'
_chemical_formula_weight         347.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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                   8.2510(12)
_cell_length_b                   14.037(3)
_cell_length_c                   20.177(2)
_cell_angle_alpha                85.128(12)
_cell_angle_beta                 86.013(11)
_cell_angle_gamma                75.462(13)
_cell_volume                     2251.1(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    38625
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.63
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.775
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    2.821
_exptl_absorpt_correction_T_max  0.6752
_exptl_absorpt_correction_T_min  0.4471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1028
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -9 -3 0.0410
2 9 1 0.0540
1 1 -6 0.1000
0 3 5 0.0530
0 -1 5 0.0750
-5 1 -6 0.1030
6 -1 1 0.0970

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25783
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.575
_diffrn_reflns_theta_min         2.439
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measurement_details      
;
 526 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10250
_reflns_number_total             11930
_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       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    SHELXT
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         11930
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37C-C35C \\sim C35C-C41C
 with sigma of 0.02
 C41B-C35B \\sim C35B-C37B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35C \\sim C36C \\sim C37C \\sim C38C \\sim C39C \\sim C40C \\sim C41C: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C35B \\sim C36B \\sim C37B \\sim C38B \\sim C39B \\sim C40B \\sim C41B: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: C35A(0.6) H35A(0.6) H35B(0.6) H35C(0.6) C36A(0.6) C41A(0.6)
 H41A(0.6) C40A(0.6) H40A(0.6) C39A(0.6) H39A(0.6) C38A(0.6) H38A(0.6)
 C37A(0.6) H37A(0.6) C35B(0.26667) H35D(0.26667) H35E(0.26667) H35F(0.26667)
 C36B(0.26667) C41B(0.26667) H41B(0.26667) C40B(0.26667) H40B(0.26667)
 C39B(0.26667) H39B(0.26667) C38B(0.26667) H38B(0.26667) C37B(0.26667)
 H37B(0.26667) C35C(0.13333) H35G(0.13333) H35H(0.13333) H35I(0.13333)
 C36C(0.13333) C37C(0.13333) H37C(0.13333) C38C(0.13333) H38C(0.13333)
 C39C(0.13333) H39C(0.13333) C40C(0.13333) H40C(0.13333) C41C(0.13333)
 H41C(0.13333)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C41A(H41A), C40A(H40A), C39A(H39A), C38A(H38A),
 C37A(H37A), C41B(H41B), C40B(H40B), C39B(H39B), C38B(H38B), C37B(H37B),
 C37C(H37C), C38C(H38C), C39C(H39C), C40C(H40C), C41C(H41C)
5.b Fitted hexagon refined as free rotating group:
 C36A(C41A,C40A,C39A,C38A,C37A), C36B(C41B,C40B,C39B,C38B,C37B), C36C(C37C,
 C38C,C39C,C40C,C41C)
5.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C35A(H35A,H35B,H35C), C35B(H35D,H35E,H35F), C35C(H35G,
 H35H,H35I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.66674(2) 0.61722(2) 0.62320(2) 0.01416(5) Uani 1 1 d . . . . .
H1B H 0.390(5) 0.698(3) 0.6629(18) 0.026(9) Uiso 1 1 d . . . . .
H1C H 0.484(6) 0.782(3) 0.611(2) 0.045(12) Uiso 1 1 d . . . . .
H1D H 0.394(5) 0.698(3) 0.5704(18) 0.028(10) Uiso 1 1 d . . . . .
H2A H 0.602(6) 0.478(3) 0.699(2) 0.044(12) Uiso 1 1 d . . . . .
H2B H 0.475(5) 0.509(3) 0.6314(18) 0.027(10) Uiso 1 1 d . . . . .
H3A H 0.632(5) 0.620(3) 0.744(2) 0.038(11) Uiso 1 1 d . . . . .
H3B H 0.709(5) 0.723(3) 0.7082(18) 0.030(10) Uiso 1 1 d . . . . .
La2 La 0.94696(2) 0.63948(2) 0.86941(2) 0.01362(5) Uani 1 1 d . . . . .
H3C H 0.854(5) 0.626(3) 0.7578(17) 0.025(9) Uiso 1 1 d . . . . .
H3D H 0.676(5) 0.707(3) 0.8073(19) 0.035(11) Uiso 1 1 d . . . . .
H4B H 0.837(4) 0.556(2) 0.9640(15) 0.009(7) Uiso 1 1 d . . . . .
H4C H 0.757(5) 0.542(3) 0.8932(18) 0.032(10) Uiso 1 1 d . . . . .
H4D H 0.676(5) 0.652(3) 0.930(2) 0.041(12) Uiso 1 1 d . . . . .
H5A H 1.046(6) 0.485(3) 0.811(2) 0.041(12) Uiso 1 1 d . . . . .
H5B H 1.119(6) 0.465(3) 0.893(2) 0.046(12) Uiso 1 1 d . . . . .
La3 La 1.44389(2) 0.30369(2) 0.77684(2) 0.01362(5) Uani 1 1 d . . . . .
H2C H 0.514(5) 0.386(3) 0.6657(19) 0.035(11) Uiso 1 1 d . . . . .
H2D H 0.395(5) 0.473(3) 0.7124(18) 0.030(10) Uiso 1 1 d . . . . .
H5C H 1.161(6) 0.352(4) 0.838(2) 0.061(15) Uiso 1 1 d . . . . .
H5D H 1.261(5) 0.452(3) 0.8291(18) 0.030(10) Uiso 1 1 d . . . . .
H6A H 1.240(4) 0.215(2) 0.7557(16) 0.018(8) Uiso 1 1 d . . . . .
H6B H 1.375(5) 0.225(3) 0.6807(17) 0.023(9) Uiso 1 1 d . . . . .
H6C H 1.213(5) 0.327(3) 0.706(2) 0.042(12) Uiso 1 1 d . . . . .
C1 C 0.7344(4) 0.6864(3) 0.48909(16) 0.0320(8) Uani 1 1 d . . . . .
H1 H 0.676394 0.735703 0.458014 0.038 Uiso 1 1 calc R U . . .
C2 C 0.8324(5) 0.7266(3) 0.52668(18) 0.0308(8) Uani 1 1 d . . . . .
H2 H 0.817033 0.795013 0.514305 0.037 Uiso 1 1 calc R U . . .
C3 C 0.9465(4) 0.6975(3) 0.57709(17) 0.0283(7) Uani 1 1 d . . . . .
H3 H 0.986392 0.752070 0.587547 0.034 Uiso 1 1 calc R U . . .
C4 C 1.0198(4) 0.6141(3) 0.61665(16) 0.0265(7) Uani 1 1 d . . . . .
H4 H 1.097414 0.628938 0.644347 0.032 Uiso 1 1 calc R U . . .
C5 C 1.0158(4) 0.5152(3) 0.62867(15) 0.0258(7) Uani 1 1 d . . . . .
H5 H 1.088039 0.484728 0.663193 0.031 Uiso 1 1 calc R U . . .
C6 C 0.9389(4) 0.4470(2) 0.60587(16) 0.0268(7) Uani 1 1 d . . . . .
H6 H 0.974855 0.385076 0.630142 0.032 Uiso 1 1 calc R U . . .
C7 C 0.8253(4) 0.4404(2) 0.55859(17) 0.0266(7) Uani 1 1 d . . . . .
H7 H 0.809228 0.375474 0.560573 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7287(4) 0.5009(3) 0.50939(16) 0.0288(7) Uani 1 1 d . . . . .
H8 H 0.668238 0.463962 0.487946 0.035 Uiso 1 1 calc R U . . .
C9 C 0.6936(4) 0.5975(3) 0.48214(15) 0.0309(8) Uani 1 1 d . . . . .
H9 H 0.617322 0.605632 0.447738 0.037 Uiso 1 1 calc R U . . .
C10 C 0.8561(4) 0.8241(2) 0.93194(16) 0.0267(7) Uani 1 1 d . . . . .
H10 H 0.760576 0.861366 0.955411 0.032 Uiso 1 1 calc R U . . .
C11 C 0.9579(4) 0.7582(2) 0.97626(15) 0.0249(6) Uani 1 1 d . . . . .
H11 H 0.906586 0.762185 1.019906 0.030 Uiso 1 1 calc R U . . .
C12 C 1.1108(4) 0.6882(2) 0.97706(15) 0.0242(6) Uani 1 1 d . . . . .
H12 H 1.130523 0.657702 1.020596 0.029 Uiso 1 1 calc R U . . .
C13 C 1.2442(4) 0.6496(2) 0.93245(16) 0.0247(6) Uani 1 1 d . . . . .
H13 H 1.331356 0.605588 0.956151 0.030 Uiso 1 1 calc R U . . .
C14 C 1.2916(4) 0.6543(2) 0.86471(16) 0.0235(6) Uani 1 1 d . . . . .
H14 H 1.401239 0.613734 0.857329 0.028 Uiso 1 1 calc R U . . .
C15 C 1.2285(4) 0.7000(2) 0.80426(16) 0.0243(6) Uani 1 1 d . . . . .
H15 H 1.305275 0.676933 0.768411 0.029 Uiso 1 1 calc R U . . .
C16 C 1.0884(4) 0.7687(2) 0.78013(15) 0.0253(7) Uani 1 1 d . . . . .
H16 H 1.097013 0.775687 0.732858 0.030 Uiso 1 1 calc R U . . .
C17 C 0.9386(4) 0.8307(2) 0.80402(16) 0.0251(7) Uani 1 1 d . . . . .
H17 H 0.879932 0.869251 0.768138 0.030 Uiso 1 1 calc R U . . .
C18 C 0.8493(4) 0.8531(2) 0.86434(16) 0.0255(6) Uani 1 1 d . . . . .
H18 H 0.752169 0.905140 0.856759 0.031 Uiso 1 1 calc R U . . .
C19 C 1.4709(4) 0.1892(3) 0.90263(15) 0.0282(7) Uani 1 1 d . . . . .
H19 H 1.395958 0.171575 0.936618 0.034 Uiso 1 1 calc R U . . .
C20 C 1.5053(4) 0.2780(3) 0.91542(16) 0.0304(8) Uani 1 1 d . . . . .
H20 H 1.439252 0.304716 0.953066 0.037 Uiso 1 1 calc R U . . .
C21 C 1.6068(4) 0.3398(3) 0.89001(16) 0.0291(7) Uani 1 1 d . . . . .
H21 H 1.589300 0.395332 0.915879 0.035 Uiso 1 1 calc R U . . .
C22 C 1.7263(4) 0.3451(3) 0.83814(17) 0.0285(7) Uani 1 1 d . . . . .
H22 H 1.770832 0.400481 0.841773 0.034 Uiso 1 1 calc R U . . .
C23 C 1.8009(4) 0.2950(3) 0.78285(17) 0.0270(7) Uani 1 1 d . . . . .
H23 H 1.882488 0.326169 0.761720 0.032 Uiso 1 1 calc R U . . .
C24 C 1.7950(4) 0.2141(3) 0.74835(16) 0.0258(7) Uani 1 1 d . . . . .
H24 H 1.868066 0.210348 0.709599 0.031 Uiso 1 1 calc R U . . .
C25 C 1.7154(4) 0.1369(2) 0.75296(16) 0.0255(7) Uani 1 1 d . . . . .
H25 H 1.745196 0.099307 0.715008 0.031 Uiso 1 1 calc R U . . .
C26 C 1.6052(4) 0.0981(2) 0.79647(17) 0.0267(7) Uani 1 1 d . . . . .
H26 H 1.589355 0.039633 0.780366 0.032 Uiso 1 1 calc R U . . .
C27 C 1.5107(4) 0.1181(2) 0.85630(16) 0.0265(7) Uani 1 1 d . . . . .
H27 H 1.456597 0.066667 0.869327 0.032 Uiso 1 1 calc R U . . .
B1 B 0.3723(5) 0.7477(3) 0.61627(18) 0.0239(7) Uani 1 1 d . . . . .
H1A H 0.245(5) 0.801(3) 0.6168(19) 0.032(10) Uiso 1 1 d . . . . .
B2 B 0.4975(5) 0.4584(3) 0.67755(18) 0.0234(7) Uani 1 1 d . . . . .
B3 B 0.7176(5) 0.6680(3) 0.75460(16) 0.0222(7) Uani 1 1 d . . . . .
B4 B 0.7156(4) 0.5723(3) 0.94228(17) 0.0201(6) Uani 1 1 d . . . . .
H4A H 0.612(4) 0.545(2) 0.9706(15) 0.010(7) Uiso 1 1 d . . . . .
B5 B 1.1429(5) 0.4395(3) 0.84220(18) 0.0257(8) Uani 1 1 d . . . . .
B6 B 1.2433(5) 0.2481(3) 0.69962(17) 0.0221(7) Uani 1 1 d . . . . .
H6D H 1.154(5) 0.229(3) 0.672(2) 0.043(12) Uiso 1 1 d . . . . .
C28 C 1.2403(7) 0.9783(3) 0.74377(19) 0.0515(12) Uani 1 1 d . . . . .
H28A H 1.123827 0.999642 0.730741 0.077 Uiso 1 1 calc R U . . .
H28B H 1.293952 0.914817 0.725488 0.077 Uiso 1 1 calc R U . . .
H28C H 1.300918 1.027604 0.726399 0.077 Uiso 1 1 calc R U . . .
C29 C 1.2439(5) 0.9672(3) 0.81798(17) 0.0296(7) Uani 1 1 d . . . . .
C30 C 1.1273(5) 1.0321(3) 0.8567(2) 0.0342(8) Uani 1 1 d . . . . .
H30 H 1.036(6) 1.080(3) 0.836(2) 0.054(14) Uiso 1 1 d . . . . .
C31 C 1.1342(5) 1.0225(3) 0.9257(2) 0.0365(8) Uani 1 1 d . . . . .
H31 H 1.047(6) 1.067(4) 0.948(2) 0.058(14) Uiso 1 1 d . . . . .
C32 C 1.2538(5) 0.9483(3) 0.95663(19) 0.0364(9) Uani 1 1 d . . . . .
H32 H 1.269(7) 0.943(4) 0.999(3) 0.073(17) Uiso 1 1 d . . . . .
C33 C 1.3666(5) 0.8846(3) 0.9186(2) 0.0351(8) Uani 1 1 d . . . . .
H33 H 1.446(7) 0.837(4) 0.941(2) 0.063(15) Uiso 1 1 d . . . . .
C34 C 1.3630(5) 0.8934(3) 0.85066(19) 0.0300(7) Uani 1 1 d . . . . .
H34 H 1.430(7) 0.850(4) 0.830(3) 0.082(19) Uiso 1 1 d . . . . .
C35A C 0.4485(8) 1.0400(5) 0.5763(3) 0.0363(14) Uani 0.6 1 d . U P A 1
H35A H 0.436560 0.972533 0.586706 0.054 Uiso 0.6 1 calc R U P A 1
H35B H 0.417144 1.061583 0.530434 0.054 Uiso 0.6 1 calc R U P A 1
H35C H 0.375174 1.084150 0.607008 0.054 Uiso 0.6 1 calc R U P A 1
C36A C 0.6260(6) 1.0425(4) 0.5833(3) 0.0287(14) Uani 0.6 1 d G U P A 1
C41A C 0.7331(8) 0.9638(4) 0.6172(3) 0.0286(15) Uani 0.6 1 d G U P A 1
H41A H 0.692114 0.909943 0.636840 0.034 Uiso 0.6 1 calc R U P A 1
C40A C 0.9002(8) 0.9639(5) 0.6222(3) 0.0322(18) Uani 0.6 1 d G U P A 1
H40A H 0.973408 0.910181 0.645334 0.039 Uiso 0.6 1 calc R U P A 1
C39A C 0.9602(6) 1.0428(5) 0.5934(3) 0.0375(17) Uani 0.6 1 d G U P A 1
H39A H 1.074424 1.042847 0.596872 0.045 Uiso 0.6 1 calc R U P A 1
C38A C 0.8531(7) 1.1214(4) 0.5596(3) 0.0403(16) Uani 0.6 1 d G U P A 1
H38A H 0.894147 1.175274 0.539916 0.048 Uiso 0.6 1 calc R U P A 1
C37A C 0.6860(7) 1.1213(4) 0.5545(3) 0.0369(17) Uani 0.6 1 d G U P A 1
H37A H 0.612852 1.175037 0.531421 0.044 Uiso 0.6 1 calc R U P A 1
C35B C 1.1041(18) 1.0403(10) 0.5744(6) 0.030(3) Uani 0.2667 1 d D U P B 2
H35D H 1.131066 1.058498 0.527761 0.045 Uiso 0.2667 1 calc R U P B 2
H35E H 1.177392 0.976013 0.587862 0.045 Uiso 0.2667 1 calc R U P B 2
H35F H 1.121175 1.090209 0.602556 0.045 Uiso 0.2667 1 calc R U P B 2
C36B C 0.9198(18) 1.0343(13) 0.5825(8) 0.044(3) Uani 0.2667 1 d G U P B 2
C41B C 0.7978(19) 1.1009(11) 0.5464(7) 0.051(3) Uani 0.2667 1 d DG U P B 2
H41B H 0.827575 1.151160 0.517194 0.061 Uiso 0.2667 1 calc R U P B 2
C40B C 0.6323(17) 1.0939(12) 0.5531(7) 0.054(3) Uani 0.2667 1 d G U P B 2
H40B H 0.548950 1.139391 0.528396 0.065 Uiso 0.2667 1 calc R U P B 2
C39B C 0.5888(18) 1.0203(13) 0.5959(8) 0.049(3) Uani 0.2667 1 d G U P B 2
H39B H 0.475712 1.015528 0.600403 0.059 Uiso 0.2667 1 calc R U P B 2
C38B C 0.711(2) 0.9537(13) 0.6320(9) 0.044(4) Uani 0.2667 1 d G U P B 2
H38B H 0.681098 0.903433 0.661211 0.053 Uiso 0.2667 1 calc R U P B 2
C37B C 0.876(2) 0.9607(13) 0.6253(9) 0.042(3) Uani 0.2667 1 d DG U P B 2
H37B H 0.959725 0.915201 0.650010 0.050 Uiso 0.2667 1 calc R U P B 2
C35C C 0.973(5) 1.105(2) 0.5575(17) 0.054(6) Uani 0.1333 1 d D U P C 3
H35G H 0.963940 1.127165 0.510215 0.082 Uiso 0.1333 1 calc R U P C 3
H35H H 1.080776 1.057342 0.564068 0.082 Uiso 0.1333 1 calc R U P C 3
H35I H 0.964633 1.161632 0.583767 0.082 Uiso 0.1333 1 calc R U P C 3
C36C C 0.849(2) 1.0622(14) 0.5770(11) 0.040(4) Uani 0.1333 1 d G U P C 3
C37C C 0.684(3) 1.1109(12) 0.5656(12) 0.039(4) Uani 0.1333 1 d DG U P C 3
H37C H 0.658878 1.173626 0.541647 0.047 Uiso 0.1333 1 calc R U P C 3
C38C C 0.555(2) 1.0678(14) 0.5893(12) 0.042(4) Uani 0.1333 1 d G U P C 3
H38C H 0.441580 1.101093 0.581530 0.050 Uiso 0.1333 1 calc R U P C 3
C39C C 0.591(3) 0.9760(14) 0.6244(10) 0.042(4) Uani 0.1333 1 d G U P C 3
H39C H 0.502790 0.946560 0.640595 0.050 Uiso 0.1333 1 calc R U P C 3
C40C C 0.756(3) 0.9273(13) 0.6358(11) 0.041(4) Uani 0.1333 1 d G U P C 3
H40C H 0.781300 0.864559 0.659778 0.049 Uiso 0.1333 1 calc R U P C 3
C41C C 0.886(2) 0.9704(14) 0.6121(13) 0.039(4) Uani 0.1333 1 d DG U P C 3
H41C H 0.998602 0.937091 0.619895 0.047 Uiso 0.1333 1 calc R U P C 3


_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 H1B 2.39(4) . ?
La1 H1C 2.42(4) . ?
La1 H1D 2.52(4) . ?
La1 H2A 2.53(4) . ?
La1 H2B 2.45(4) . ?
La1 H3A 2.44(4) . ?
La1 H3B 2.46(4) . ?
La1 C1 2.862(3) . ?
La1 C2 2.863(3) . ?
La1 C3 2.880(3) . ?
La1 C4 2.896(3) . ?
La1 C5 2.882(3) . ?
La1 C6 2.865(3) . ?
La1 C7 2.873(3) . ?
La1 C8 2.873(3) . ?
La1 C9 2.871(3) . ?
La1 B1 2.655(4) . ?
La1 B2 3.010(4) . ?
La1 B3 2.888(3) . ?
La2 H3C 2.46(4) . ?
La2 H3D 2.57(4) . ?
La2 H4B 2.40(3) . ?
La2 H4C 2.33(4) . ?
La2 H4D 2.45(4) . ?
La2 H5A 2.48(4) . ?
La2 H5B 2.53(4) . ?
La2 C10 2.885(3) . ?
La2 C11 2.854(3) . ?
La2 C12 2.853(3) . ?
La2 C13 2.879(3) . ?
La2 C14 2.897(3) . ?
La2 C15 2.867(3) . ?
La2 C16 2.848(3) . ?
La2 C17 2.875(3) . ?
La2 C18 2.899(3) . ?
La2 B3 3.030(3) . ?
La2 B4 2.641(3) . ?
La2 B5 2.942(4) . ?
La3 H5C 2.53(5) . ?
La3 H5D 2.51(4) . ?
La3 H6A 2.40(3) . ?
La3 H6B 2.48(3) . ?
La3 H6C 2.40(4) . ?
La3 C19 2.878(3) . ?
La3 C20 2.853(3) . ?
La3 C21 2.871(3) . ?
La3 C22 2.915(3) . ?
La3 C23 2.928(3) . ?
La3 C24 2.893(3) . ?
La3 C25 2.853(3) . ?
La3 C26 2.865(3) . ?
La3 C27 2.890(3) . ?
La3 B2 2.923(4) 1_655 ?
La3 B5 3.022(4) . ?
La3 B6 2.644(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(6) . ?
C1 C9 1.392(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.407(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.403(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.391(5) . ?
C10 C18 1.391(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.395(5) . ?
C19 C27 1.389(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(5) . ?
C27 H27 0.9500 . ?
B1 H1B 1.11(4) . ?
B1 H1C 1.13(4) . ?
B1 H1D 1.18(4) . ?
B1 H1A 1.13(4) . ?
B2 H2A 1.09(5) . ?
B2 H2B 1.12(4) . ?
B2 H2C 1.03(4) . ?
B2 H2D 1.05(4) . ?
B3 H3A 1.13(4) . ?
B3 H3B 1.16(4) . ?
B3 H3C 1.14(4) . ?
B3 H3D 1.23(4) . ?
B4 H4B 1.08(3) . ?
B4 H4C 1.11(4) . ?
B4 H4D 1.09(4) . ?
B4 H4A 1.12(3) . ?
B5 H5A 1.09(4) . ?
B5 H5B 1.11(4) . ?
B5 H5C 1.21(5) . ?
B5 H5D 1.05(4) . ?
B6 H6A 1.19(3) . ?
B6 H6B 1.11(4) . ?
B6 H6C 1.09(4) . ?
B6 H6D 1.05(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.494(5) . ?
C29 C30 1.394(5) . ?
C29 C34 1.392(5) . ?
C30 H30 0.97(5) . ?
C30 C31 1.390(6) . ?
C31 H31 0.94(5) . ?
C31 C32 1.381(6) . ?
C32 H32 0.87(5) . ?
C32 C33 1.361(6) . ?
C33 H33 0.92(5) . ?
C33 C34 1.368(5) . ?
C34 H34 0.83(6) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35A C36A 1.491(8) . ?
C36A C41A 1.3900 . ?
C36A C37A 1.3900 . ?
C41A H41A 0.9500 . ?
C41A C40A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C39A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C38A 1.3900 . ?
C38A H38A 0.9500 . ?
C38A C37A 1.3900 . ?
C37A H37A 0.9500 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C35B C36B 1.54(2) . ?
C36B C41B 1.3900 . ?
C36B C37B 1.3900 . ?
C41B H41B 0.9500 . ?
C41B C40B 1.3900 . ?
C40B H40B 0.9500 . ?
C40B C39B 1.3900 . ?
C39B H39B 0.9500 . ?
C39B C38B 1.3900 . ?
C38B H38B 0.9500 . ?
C38B C37B 1.3900 . ?
C37B H37B 0.9500 . ?
C35C H35G 0.9800 . ?
C35C H35H 0.9800 . ?
C35C H35I 0.9800 . ?
C35C C36C 1.33(5) . ?
C36C C37C 1.3900 . ?
C36C C41C 1.3900 . ?
C37C H37C 0.9500 . ?
C37C C38C 1.3900 . ?
C38C H38C 0.9500 . ?
C38C C39C 1.3900 . ?
C39C H39C 0.9500 . ?
C39C C40C 1.3900 . ?
C40C H40C 0.9500 . ?
C40C C41C 1.3900 . ?
C41C H41C 0.9500 . ?

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
H1B La1 H1C 43.6(13) . . ?
H1B La1 H1D 44.6(12) . . ?
H1B La1 H2A 81.2(13) . . ?
H1B La1 H2B 67.7(12) . . ?
H1B La1 H3A 66.0(13) . . ?
H1B La1 H3B 74.8(13) . . ?
H1C La1 H1D 42.9(13) . . ?
H1C La1 H2A 124.6(14) . . ?
H1C La1 H2B 104.0(14) . . ?
H1C La1 H3A 90.6(14) . . ?
H1C La1 H3B 67.9(14) . . ?
H1D La1 H2A 104.3(14) . . ?
H1D La1 H2B 67.9(12) . . ?
H1D La1 H3A 110.5(13) . . ?
H1D La1 H3B 108.1(12) . . ?
H2A La1 H2B 41.0(13) . . ?
H2A La1 H3A 56.1(14) . . ?
H2A La1 H3B 98.9(13) . . ?
H2B La1 H3A 87.1(13) . . ?
H2B La1 H3B 127.3(12) . . ?
H3A La1 H3B 43.2(13) . . ?
C1 La1 H1B 111.1(9) . . ?
C1 La1 H1C 75.3(10) . . ?
C1 La1 H1D 70.8(8) . . ?
C1 La1 H2A 146.4(10) . . ?
C1 La1 H2B 113.0(9) . . ?
C1 La1 H3A 157.5(10) . . ?
C1 La1 H3B 114.3(9) . . ?
C1 La1 C2 28.12(11) . . ?
C1 La1 C3 54.26(11) . . ?
C1 La1 C4 75.39(10) . . ?
C1 La1 C5 88.48(9) . . ?
C1 La1 C6 88.77(9) . . ?
C1 La1 C7 76.04(10) . . ?
C1 La1 C8 54.22(11) . . ?
C1 La1 C9 28.09(11) . . ?
C1 La1 B2 131.04(11) . . ?
C1 La1 B3 136.20(12) . . ?
C2 La1 H1B 117.0(9) . . ?
C2 La1 H1C 73.6(10) . . ?
C2 La1 H1D 88.9(8) . . ?
C2 La1 H2A 161.7(10) . . ?
C2 La1 H2B 141.1(8) . . ?
C2 La1 H3A 131.2(10) . . ?
C2 La1 H3B 88.7(9) . . ?
C2 La1 C3 28.20(11) . . ?
C2 La1 C4 54.10(10) . . ?
C2 La1 C5 75.89(10) . . ?
C2 La1 C6 89.04(10) . . ?
C2 La1 C7 89.26(10) . . ?
C2 La1 C8 76.06(11) . . ?
C2 La1 C9 54.38(11) . . ?
C2 La1 B2 157.61(11) . . ?
C2 La1 B3 108.81(11) . . ?
C3 La1 H1B 130.1(9) . . ?
C3 La1 H1C 89.0(11) . . ?
C3 La1 H1D 115.5(8) . . ?
C3 La1 H2A 140.0(10) . . ?
C3 La1 H2B 159.3(8) . . ?
C3 La1 H3A 109.1(10) . . ?
C3 La1 H3B 72.4(9) . . ?
C3 La1 C4 27.82(10) . . ?
C3 La1 C5 54.08(10) . . ?
C3 La1 B2 155.65(10) . . ?
C3 La1 B3 87.01(10) . . ?
C4 La1 H1B 146.3(9) . . ?
C4 La1 H1C 113.7(11) . . ?
C4 La1 H1D 142.9(8) . . ?
C4 La1 H2A 112.3(10) . . ?
C4 La1 H2B 142.2(9) . . ?
C4 La1 H3A 95.1(10) . . ?
C4 La1 H3B 72.7(9) . . ?
C4 La1 B2 128.89(10) . . ?
C5 La1 H1B 158.2(9) . . ?
C5 La1 H1C 141.6(11) . . ?
C5 La1 H1D 157.2(8) . . ?
C5 La1 H2A 87.6(10) . . ?
C5 La1 H2B 114.4(9) . . ?
C5 La1 H3A 92.3(10) . . ?
C5 La1 H3B 88.7(9) . . ?
C5 La1 C4 27.99(10) . . ?
C5 La1 B2 101.72(10) . . ?
C5 La1 B3 82.67(10) . . ?
C6 La1 H1B 153.3(9) . . ?
C6 La1 H1C 162.6(10) . . ?
C6 La1 H1D 137.7(8) . . ?
C6 La1 H2A 72.7(10) . . ?
C6 La1 H2B 88.5(9) . . ?
C6 La1 H3A 102.3(10) . . ?
C6 La1 H3B 114.1(9) . . ?
C6 La1 C3 75.84(10) . . ?
C6 La1 C4 54.18(10) . . ?
C6 La1 C5 28.12(10) . . ?
C6 La1 C7 28.38(10) . . ?
C6 La1 C8 54.60(10) . . ?
C6 La1 C9 75.93(10) . . ?
C6 La1 B2 80.40(10) . . ?
C6 La1 B3 101.81(10) . . ?
C7 La1 H1B 137.6(9) . . ?
C7 La1 H1C 145.9(10) . . ?
C7 La1 H1D 109.3(8) . . ?
C7 La1 H2A 74.5(10) . . ?
C7 La1 H2B 71.2(9) . . ?
C7 La1 H3A 122.1(10) . . ?
C7 La1 H3B 142.5(9) . . ?
C7 La1 C3 89.01(10) . . ?
C7 La1 C4 75.95(10) . . ?
C7 La1 C5 54.57(10) . . ?
C7 La1 C8 28.26(10) . . ?
C7 La1 B2 72.09(10) . . ?
C7 La1 B3 128.27(10) . . ?
C8 La1 H1B 122.8(9) . . ?
C8 La1 H1C 117.6(10) . . ?
C8 La1 H1D 84.0(8) . . ?
C8 La1 H2A 92.5(10) . . ?
C8 La1 H2B 71.1(8) . . ?
C8 La1 H3A 147.3(10) . . ?
C8 La1 H3B 160.5(9) . . ?
C8 La1 C3 88.75(10) . . ?
C8 La1 C4 88.47(9) . . ?
C8 La1 C5 76.00(9) . . ?
C8 La1 B2 81.75(10) . . ?
C8 La1 B3 156.30(10) . . ?
C9 La1 H1B 113.2(9) . . ?
C9 La1 H1C 92.3(10) . . ?
C9 La1 H1D 68.7(8) . . ?
C9 La1 H2A 118.4(10) . . ?
C9 La1 H2B 87.5(8) . . ?
C9 La1 H3A 174.3(10) . . ?
C9 La1 H3B 142.4(9) . . ?
C9 La1 C3 75.79(10) . . ?
C9 La1 C4 88.17(9) . . ?
C9 La1 C5 88.50(9) . . ?
C9 La1 C7 54.34(10) . . ?
C9 La1 C8 27.96(11) . . ?
C9 La1 B2 103.62(11) . . ?
C9 La1 B3 162.72(11) . . ?
B1 La1 H1B 24.8(9) . . ?
B1 La1 H1C 25.3(11) . . ?
B1 La1 H1D 26.3(8) . . ?
B1 La1 H2A 103.3(10) . . ?
B1 La1 H2B 78.7(9) . . ?
B1 La1 H3A 88.0(10) . . ?
B1 La1 H3B 82.5(9) . . ?
B1 La1 C1 86.34(10) . . ?
B1 La1 C2 94.14(11) . . ?
B1 La1 C3 113.62(11) . . ?
B1 La1 C4 138.97(12) . . ?
B1 La1 C5 166.91(12) . . ?
B1 La1 C6 163.19(12) . . ?
B1 La1 C7 135.00(11) . . ?
B1 La1 C8 110.23(11) . . ?
B1 La1 C9 92.54(10) . . ?
B1 La1 B2 90.72(11) . . ?
B1 La1 B3 92.79(11) . . ?
B2 La1 H1B 73.1(9) . . ?
B2 La1 H1C 115.3(11) . . ?
B2 La1 H1D 85.9(9) . . ?
B2 La1 H2A 20.5(10) . . ?
B2 La1 H2B 20.5(9) . . ?
B2 La1 H3A 70.7(10) . . ?
B2 La1 H3B 113.6(9) . . ?
B3 La1 H1B 76.6(9) . . ?
B3 La1 H1C 85.6(10) . . ?
B3 La1 H1D 118.8(8) . . ?
B3 La1 H2A 76.2(10) . . ?
B3 La1 H2B 109.7(8) . . ?
B3 La1 H3A 22.6(10) . . ?
B3 La1 H3B 23.3(9) . . ?
B3 La1 C4 77.06(10) . . ?
B3 La1 B2 92.74(11) . . ?
H3C La2 H3D 44.2(12) . . ?
H3C La2 H4B 119.2(11) . . ?
H3C La2 H4C 78.1(13) . . ?
H3C La2 H4D 97.4(13) . . ?
H3C La2 H5A 58.8(13) . . ?
H3C La2 H5B 100.1(13) . . ?
H3D La2 H4B 99.1(12) . . ?
H3D La2 H4C 67.9(13) . . ?
H3D La2 H4D 60.7(13) . . ?
H3D La2 H5A 96.8(14) . . ?
H3D La2 H5B 131.3(14) . . ?
H4B La2 H4C 41.1(11) . . ?
H4B La2 H4D 42.7(12) . . ?
H4B La2 H5A 92.3(12) . . ?
H4B La2 H5B 67.0(12) . . ?
H4C La2 H4D 42.2(13) . . ?
H4C La2 H5A 70.9(14) . . ?
H4C La2 H5B 73.5(14) . . ?
H4D La2 H5A 113.0(14) . . ?
H4D La2 H5B 106.5(14) . . ?
H5A La2 H5B 41.6(13) . . ?
C10 La2 H3C 121.1(8) . . ?
C10 La2 H3D 85.2(9) . . ?
C10 La2 H4B 91.8(7) . . ?
C10 La2 H4C 114.0(10) . . ?
C10 La2 H4D 71.8(10) . . ?
C10 La2 H5A 175.2(10) . . ?
C10 La2 H5B 138.7(10) . . ?
C10 La2 C14 87.55(10) . . ?
C10 La2 C18 27.83(9) . . ?
C10 La2 B3 105.15(10) . . ?
C10 La2 B5 157.70(11) . . ?
C11 La2 H3C 149.2(8) . . ?
C11 La2 H3D 110.6(9) . . ?
C11 La2 H4B 76.5(7) . . ?
C11 La2 H4C 112.0(9) . . ?
C11 La2 H4D 76.2(10) . . ?
C11 La2 H5A 151.6(10) . . ?
C11 La2 H5B 110.7(10) . . ?
C11 La2 C10 28.06(10) . . ?
C11 La2 C13 54.16(10) . . ?
C11 La2 C14 75.69(9) . . ?
C11 La2 C15 89.36(9) . . ?
C11 La2 C17 76.33(10) . . ?
C11 La2 C18 54.12(10) . . ?
C11 La2 B3 132.42(10) . . ?
C11 La2 B5 130.52(10) . . ?
C12 La2 H3C 163.5(9) . . ?
C12 La2 H3D 138.8(9) . . ?
C12 La2 H4B 77.4(7) . . ?
C12 La2 H4C 118.4(9) . . ?
C12 La2 H4D 95.7(10) . . ?
C12 La2 H5A 124.3(10) . . ?
C12 La2 H5B 85.8(10) . . ?
C12 La2 C10 54.25(10) . . ?
C12 La2 C11 28.21(9) . . ?
C12 La2 C13 28.27(9) . . ?
C12 La2 C14 54.56(9) . . ?
C12 La2 C15 76.85(9) . . ?
C12 La2 C17 89.58(10) . . ?
C12 La2 C18 75.75(10) . . ?
C12 La2 B3 159.00(10) . . ?
C12 La2 B5 103.50(10) . . ?
C13 La2 H3C 139.7(9) . . ?
C13 La2 H3D 156.1(9) . . ?
C13 La2 H4B 94.8(8) . . ?
C13 La2 H4C 132.5(9) . . ?
C13 La2 H4D 122.9(10) . . ?
C13 La2 H5A 102.0(10) . . ?
C13 La2 H5B 72.2(10) . . ?
C13 La2 C10 75.01(10) . . ?
C13 La2 C14 27.97(9) . . ?
C13 La2 C18 87.45(10) . . ?
C13 La2 B3 154.87(10) . . ?
C13 La2 B5 83.66(11) . . ?
C14 La2 H3C 111.8(9) . . ?
C14 La2 H3D 140.5(9) . . ?
C14 La2 H4B 119.9(8) . . ?
C14 La2 H4C 148.1(9) . . ?
C14 La2 H4D 150.2(10) . . ?
C14 La2 H5A 88.1(10) . . ?
C14 La2 H5B 74.9(10) . . ?
C14 La2 C18 87.27(9) . . ?
C14 La2 B3 127.80(10) . . ?
C14 La2 B5 76.17(11) . . ?
C15 La2 H3C 87.4(9) . . ?
C15 La2 H3D 112.8(9) . . ?
C15 La2 H4B 148.0(8) . . ?
C15 La2 H4C 157.3(9) . . ?
C15 La2 H4D 159.3(10) . . ?
C15 La2 H5A 86.7(10) . . ?
C15 La2 H5B 92.3(10) . . ?
C15 La2 C10 88.41(10) . . ?
C15 La2 C13 54.38(9) . . ?
C15 La2 C14 28.08(9) . . ?
C15 La2 C17 54.37(10) . . ?
C15 La2 C18 75.35(9) . . ?
C15 La2 B3 100.57(10) . . ?
C15 La2 B5 84.31(11) . . ?
C16 La2 H3C 73.3(9) . . ?
C16 La2 H3D 86.3(9) . . ?
C16 La2 H4B 166.4(7) . . ?
C16 La2 H4C 150.5(9) . . ?
C16 La2 H4D 135.0(10) . . ?
C16 La2 H5A 99.5(10) . . ?
C16 La2 H5B 118.4(10) . . ?
C16 La2 C10 76.15(10) . . ?
C16 La2 C11 89.90(10) . . ?
C16 La2 C12 90.30(9) . . ?
C16 La2 C13 76.20(10) . . ?
C16 La2 C14 54.33(9) . . ?
C16 La2 C15 28.23(9) . . ?
C16 La2 C17 28.34(10) . . ?
C16 La2 C18 54.33(10) . . ?
C16 La2 B3 79.46(10) . . ?
C16 La2 B5 105.27(11) . . ?
C17 La2 H3C 76.9(8) . . ?
C17 La2 H3D 68.9(9) . . ?
C17 La2 H4B 143.7(7) . . ?
C17 La2 H4C 136.1(10) . . ?
C17 La2 H4D 107.0(10) . . ?
C17 La2 H5A 122.4(10) . . ?
C17 La2 H5B 146.5(10) . . ?
C17 La2 C10 54.17(10) . . ?
C17 La2 C13 88.42(9) . . ?
C17 La2 C14 75.43(9) . . ?
C17 La2 C18 27.97(9) . . ?
C17 La2 B3 72.69(10) . . ?
C17 La2 B5 132.74(10) . . ?
C18 La2 H3C 95.5(8) . . ?
C18 La2 H3D 69.0(9) . . ?
C18 La2 H4B 115.9(7) . . ?
C18 La2 H4C 122.9(10) . . ?
C18 La2 H4D 84.1(10) . . ?
C18 La2 H5A 149.6(10) . . ?
C18 La2 H5B 159.6(10) . . ?
C18 La2 B3 83.41(10) . . ?
C18 La2 B5 159.32(11) . . ?
B3 La2 H3C 20.8(9) . . ?
B3 La2 H3D 23.5(9) . . ?
B3 La2 H4B 110.2(8) . . ?
B3 La2 H4C 71.2(9) . . ?
B3 La2 H4D 79.4(10) . . ?
B3 La2 H5A 75.9(10) . . ?
B3 La2 H5B 115.2(10) . . ?
B4 La2 H3C 99.1(9) . . ?
B4 La2 H3D 75.0(9) . . ?
B4 La2 H4B 24.3(7) . . ?
B4 La2 H4C 24.7(9) . . ?
B4 La2 H4D 24.4(10) . . ?
B4 La2 H5A 92.9(10) . . ?
B4 La2 H5B 82.3(10) . . ?
B4 La2 C10 91.85(10) . . ?
B4 La2 C11 87.23(10) . . ?
B4 La2 C12 97.01(10) . . ?
B4 La2 C13 118.23(10) . . ?
B4 La2 C14 144.14(10) . . ?
B4 La2 C15 172.20(10) . . ?
B4 La2 C16 158.60(11) . . ?
B4 La2 C17 131.19(10) . . ?
B4 La2 C18 108.06(10) . . ?
B4 La2 B3 86.88(11) . . ?
B4 La2 B5 92.59(11) . . ?
B5 La2 H3C 79.6(9) . . ?
B5 La2 H3D 117.0(9) . . ?
B5 La2 H4B 83.5(7) . . ?
B5 La2 H4C 76.1(10) . . ?
B5 La2 H4D 116.4(10) . . ?
B5 La2 H5A 21.1(10) . . ?
B5 La2 H5B 21.7(10) . . ?
B5 La2 B3 96.90(10) . . ?
H5C La3 H5D 41.7(14) . . ?
H5C La3 H6A 62.9(13) . . ?
H5C La3 H6B 101.5(14) . . ?
H5C La3 H6C 67.0(15) . . ?
H5D La3 H6A 101.2(13) . . ?
H5D La3 H6B 126.0(13) . . ?
H5D La3 H6C 83.3(14) . . ?
H6A La3 H6B 44.1(11) . . ?
H6A La3 H6C 43.2(13) . . ?
H6B La3 H6C 42.8(13) . . ?
C19 La3 H5C 73.1(11) . . ?
C19 La3 H5D 91.8(9) . . ?
C19 La3 H6A 84.7(8) . . ?
C19 La3 H6B 116.7(8) . . ?
C19 La3 H6C 124.5(10) . . ?
C19 La3 C22 74.77(10) . . ?
C19 La3 C23 86.98(10) . . ?
C19 La3 C24 88.08(9) . . ?
C19 La3 C27 27.86(10) . . ?
C19 La3 B2 157.04(11) . 1_655 ?
C19 La3 B5 85.70(10) . . ?
C20 La3 H5C 73.4(11) . . ?
C20 La3 H5D 73.4(9) . . ?
C20 La3 H6A 108.9(8) . . ?
C20 La3 H6B 144.9(8) . . ?
C20 La3 H6C 139.2(10) . . ?
C20 La3 C19 28.18(11) . . ?
C20 La3 C21 28.20(11) . . ?
C20 La3 C22 53.98(11) . . ?
C20 La3 C23 75.16(10) . . ?
C20 La3 C24 88.93(9) . . ?
C20 La3 C25 89.94(9) . . ?
C20 La3 C26 76.49(10) . . ?
C20 La3 C27 54.28(10) . . ?
C20 La3 B2 129.74(11) . 1_655 ?
C20 La3 B5 75.32(10) . . ?
C21 La3 H5C 90.7(11) . . ?
C21 La3 H5D 71.7(9) . . ?
C21 La3 H6A 137.1(8) . . ?
C21 La3 H6B 162.0(8) . . ?
C21 La3 H6C 154.6(10) . . ?
C21 La3 C19 54.18(11) . . ?
C21 La3 C22 27.94(10) . . ?
C21 La3 C23 53.77(10) . . ?
C21 La3 C24 75.89(10) . . ?
C21 La3 C27 75.54(10) . . ?
C21 La3 B2 102.89(11) . 1_655 ?
C21 La3 B5 82.57(10) . . ?
C22 La3 H5C 116.8(11) . . ?
C22 La3 H5D 87.5(10) . . ?
C22 La3 H6A 158.0(8) . . ?
C22 La3 H6B 141.7(9) . . ?
C22 La3 H6C 158.8(10) . . ?
C22 La3 C23 27.56(10) . . ?
C22 La3 B2 83.33(11) . 1_655 ?
C22 La3 B5 103.32(11) . . ?
C23 La3 H5C 144.2(11) . . ?
C23 La3 H5D 112.1(10) . . ?
C23 La3 H6A 145.9(8) . . ?
C23 La3 H6B 114.1(9) . . ?
C23 La3 H6C 145.5(10) . . ?
C23 La3 B5 129.65(11) . . ?
C24 La3 H5C 161.1(11) . . ?
C24 La3 H5D 139.7(10) . . ?
C24 La3 H6A 118.8(8) . . ?
C24 La3 H6B 88.9(9) . . ?
C24 La3 H6C 128.6(10) . . ?
C24 La3 C22 53.71(10) . . ?
C24 La3 C23 27.71(10) . . ?
C24 La3 B2 84.38(10) . 1_655 ?
C24 La3 B5 157.02(11) . . ?
C25 La3 H5C 141.7(11) . . ?
C25 La3 H5D 161.3(9) . . ?
C25 La3 H6A 92.0(8) . . ?
C25 La3 H6B 72.6(8) . . ?
C25 La3 H6C 115.3(10) . . ?
C25 La3 C19 76.23(10) . . ?
C25 La3 C21 89.62(10) . . ?
C25 La3 C22 75.62(10) . . ?
C25 La3 C23 53.86(10) . . ?
C25 La3 C24 28.09(10) . . ?
C25 La3 C26 28.26(10) . . ?
C25 La3 C27 54.47(10) . . ?
C25 La3 B2 105.18(10) . 1_655 ?
C25 La3 B5 161.58(10) . . ?
C26 La3 H5C 113.4(11) . . ?
C26 La3 H5D 145.8(9) . . ?
C26 La3 H6A 73.5(8) . . ?
C26 La3 H6B 74.0(8) . . ?
C26 La3 H6C 110.4(10) . . ?
C26 La3 C19 54.33(10) . . ?
C26 La3 C21 89.08(10) . . ?
C26 La3 C22 87.82(10) . . ?
C26 La3 C23 74.75(10) . . ?
C26 La3 C24 54.05(10) . . ?
C26 La3 C27 28.16(10) . . ?
C26 La3 B2 132.66(10) . 1_655 ?
C26 La3 B5 134.36(10) . . ?
C27 La3 H5C 88.7(11) . . ?
C27 La3 H5D 117.7(9) . . ?
C27 La3 H6A 70.9(8) . . ?
C27 La3 H6B 91.5(8) . . ?
C27 La3 H6C 114.1(10) . . ?
C27 La3 C22 87.12(10) . . ?
C27 La3 C23 86.74(10) . . ?
C27 La3 C24 75.17(10) . . ?
C27 La3 B2 159.29(10) . 1_655 ?
C27 La3 B5 107.25(10) . . ?
B2 La3 H5C 112.1(11) 1_655 . ?
B2 La3 H5D 80.3(9) 1_655 . ?
B2 La3 H6A 117.8(8) 1_655 . ?
B2 La3 H6B 84.8(8) 1_655 . ?
B2 La3 H6C 76.3(10) 1_655 . ?
B2 La3 C23 76.33(10) 1_655 . ?
B2 La3 B5 92.85(11) 1_655 . ?
B5 La3 H5C 23.1(11) . . ?
B5 La3 H5D 19.1(9) . . ?
B5 La3 H6A 82.6(8) . . ?
B5 La3 H6B 113.6(9) . . ?
B5 La3 H6C 72.2(10) . . ?
B6 La3 H5C 76.9(11) . . ?
B6 La3 H5D 104.4(9) . . ?
B6 La3 H6A 26.6(8) . . ?
B6 La3 H6B 24.7(8) . . ?
B6 La3 H6C 24.5(10) . . ?
B6 La3 C19 110.91(11) . . ?
B6 La3 C20 135.48(12) . . ?
B6 La3 C21 163.52(11) . . ?
B6 La3 C22 166.31(11) . . ?
B6 La3 C23 138.75(11) . . ?
B6 La3 C24 113.14(11) . . ?
B6 La3 C25 93.35(11) . . ?
B6 La3 C26 85.94(11) . . ?
B6 La3 C27 93.05(11) . . ?
B6 La3 B2 91.98(11) . 1_655 ?
B6 La3 B5 89.72(11) . . ?
La1 C1 H1 135.4 . . ?
C2 C1 La1 75.95(19) . . ?
C2 C1 H1 109.7 . . ?
C2 C1 C9 140.6(3) . . ?
C9 C1 La1 76.28(18) . . ?
C9 C1 H1 109.7 . . ?
La1 C2 H2 133.5 . . ?
C1 C2 La1 75.93(19) . . ?
C1 C2 H2 110.2 . . ?
C1 C2 C3 139.6(3) . . ?
C3 C2 La1 76.59(19) . . ?
C3 C2 H2 110.2 . . ?
La1 C3 H3 135.0 . . ?
C2 C3 La1 75.21(19) . . ?
C2 C3 H3 110.0 . . ?
C4 C3 La1 76.75(19) . . ?
C4 C3 C2 139.9(3) . . ?
C4 C3 H3 110.0 . . ?
La1 C4 H4 137.6 . . ?
C3 C4 La1 75.43(19) . . ?
C3 C4 H4 109.9 . . ?
C3 C4 C5 140.1(3) . . ?
C5 C4 La1 75.42(18) . . ?
C5 C4 H4 109.9 . . ?
La1 C5 H5 135.1 . . ?
C4 C5 La1 76.59(18) . . ?
C4 C5 H5 110.1 . . ?
C6 C5 La1 75.29(18) . . ?
C6 C5 C4 139.9(3) . . ?
C6 C5 H5 110.1 . . ?
La1 C6 H6 134.3 . . ?
C5 C6 La1 76.59(17) . . ?
C5 C6 H6 109.7 . . ?
C5 C6 C7 140.5(3) . . ?
C7 C6 La1 76.12(18) . . ?
C7 C6 H6 109.7 . . ?
La1 C7 H7 134.9 . . ?
C6 C7 La1 75.49(18) . . ?
C6 C7 H7 110.5 . . ?
C8 C7 La1 75.87(18) . . ?
C8 C7 C6 139.0(3) . . ?
C8 C7 H7 110.5 . . ?
La1 C8 H8 135.5 . . ?
C7 C8 La1 75.87(18) . . ?
C7 C8 H8 110.0 . . ?
C9 C8 La1 75.90(18) . . ?
C9 C8 C7 140.0(3) . . ?
C9 C8 H8 110.0 . . ?
La1 C9 H9 135.9 . . ?
C1 C9 La1 75.62(18) . . ?
C1 C9 H9 109.9 . . ?
C8 C9 La1 76.13(18) . . ?
C8 C9 C1 140.2(3) . . ?
C8 C9 H9 109.9 . . ?
La2 C10 H10 136.8 . . ?
C11 C10 La2 74.74(18) . . ?
C11 C10 H10 109.8 . . ?
C18 C10 La2 76.64(19) . . ?
C18 C10 H10 109.8 . . ?
C18 C10 C11 140.4(3) . . ?
La2 C11 H11 133.2 . . ?
C10 C11 La2 77.20(18) . . ?
C10 C11 H11 109.9 . . ?
C12 C11 La2 75.85(18) . . ?
C12 C11 C10 140.2(3) . . ?
C12 C11 H11 109.9 . . ?
La2 C12 H12 131.5 . . ?
C11 C12 La2 75.94(18) . . ?
C11 C12 H12 110.7 . . ?
C11 C12 C13 138.6(3) . . ?
C13 C12 La2 76.92(18) . . ?
C13 C12 H12 110.7 . . ?
La2 C13 H13 137.4 . . ?
C12 C13 La2 74.81(18) . . ?
C12 C13 H13 109.5 . . ?
C14 C13 La2 76.72(19) . . ?
C14 C13 C12 141.0(3) . . ?
C14 C13 H13 109.5 . . ?
La2 C14 H14 138.9 . . ?
C13 C14 La2 75.31(18) . . ?
C13 C14 H14 110.0 . . ?
C13 C14 C15 140.0(3) . . ?
C15 C14 La2 74.77(18) . . ?
C15 C14 H14 110.0 . . ?
La2 C15 H15 134.3 . . ?
C14 C15 La2 77.14(18) . . ?
C14 C15 H15 110.1 . . ?
C16 C15 La2 75.12(18) . . ?
C16 C15 C14 139.9(3) . . ?
C16 C15 H15 110.1 . . ?
La2 C16 H16 131.5 . . ?
C15 C16 La2 76.65(18) . . ?
C15 C16 H16 110.2 . . ?
C15 C16 C17 139.6(3) . . ?
C17 C16 La2 76.90(18) . . ?
C17 C16 H16 110.2 . . ?
La2 C17 H17 134.9 . . ?
C16 C17 La2 74.75(18) . . ?
C16 C17 H17 110.3 . . ?
C18 C17 La2 76.94(18) . . ?
C18 C17 C16 139.5(3) . . ?
C18 C17 H17 110.3 . . ?
La2 C18 H18 138.7 . . ?
C10 C18 La2 75.53(18) . . ?
C10 C18 C17 140.6(3) . . ?
C10 C18 H18 109.7 . . ?
C17 C18 La2 75.09(18) . . ?
C17 C18 H18 109.7 . . ?
La3 C19 H19 136.7 . . ?
C20 C19 La3 74.92(18) . . ?
C20 C19 H19 109.8 . . ?
C27 C19 La3 76.58(18) . . ?
C27 C19 H19 109.8 . . ?
C27 C19 C20 140.5(3) . . ?
La3 C20 H20 131.5 . . ?
C19 C20 La3 76.89(18) . . ?
C19 C20 H20 110.2 . . ?
C21 C20 La3 76.62(18) . . ?
C21 C20 C19 139.6(3) . . ?
C21 C20 H20 110.2 . . ?
La3 C21 H21 132.3 . . ?
C20 C21 La3 75.18(18) . . ?
C20 C21 H21 110.3 . . ?
C20 C21 C22 139.4(3) . . ?
C22 C21 La3 77.79(19) . . ?
C22 C21 H21 110.3 . . ?
La3 C22 H22 137.3 . . ?
C21 C22 La3 74.28(19) . . ?
C21 C22 H22 109.9 . . ?
C23 C22 La3 76.73(19) . . ?
C23 C22 C21 140.2(3) . . ?
C23 C22 H22 109.9 . . ?
La3 C23 H23 139.3 . . ?
C22 C23 La3 75.7(2) . . ?
C22 C23 H23 109.7 . . ?
C22 C23 C24 140.7(3) . . ?
C24 C23 La3 74.74(19) . . ?
C24 C23 H23 109.7 . . ?
La3 C24 H24 134.8 . . ?
C23 C24 La3 77.55(19) . . ?
C23 C24 H24 110.1 . . ?
C23 C24 C25 139.8(3) . . ?
C25 C24 La3 74.38(17) . . ?
C25 C24 H24 110.1 . . ?
La3 C25 H25 130.5 . . ?
C24 C25 La3 77.53(18) . . ?
C24 C25 H25 110.4 . . ?
C24 C25 C26 139.2(3) . . ?
C26 C25 La3 76.31(18) . . ?
C26 C25 H25 110.4 . . ?
La3 C26 H26 134.4 . . ?
C25 C26 La3 75.42(18) . . ?
C25 C26 H26 109.9 . . ?
C25 C26 C27 140.1(3) . . ?
C27 C26 La3 76.95(19) . . ?
C27 C26 H26 109.9 . . ?
La3 C27 H27 138.4 . . ?
C19 C27 La3 75.56(18) . . ?
C19 C27 C26 140.1(3) . . ?
C19 C27 H27 110.0 . . ?
C26 C27 La3 74.89(18) . . ?
C26 C27 H27 110.0 . . ?
La1 B1 H1B 64(2) . . ?
La1 B1 H1C 66(2) . . ?
La1 B1 H1D 70.3(18) . . ?
La1 B1 H1A 176.0(19) . . ?
H1B B1 H1C 105(3) . . ?
H1B B1 H1D 109(3) . . ?
H1B B1 H1A 112(3) . . ?
H1C B1 H1D 103(3) . . ?
H1C B1 H1A 116(3) . . ?
H1D B1 H1A 112(3) . . ?
La1 B2 H2A 54(2) . . ?
La1 B2 H2B 50(2) . . ?
La1 B2 H2C 132(2) . . ?
La1 B2 H2D 122(2) . . ?
H2A B2 H2B 104(3) . . ?
H2A B2 H2C 118(3) . . ?
H2A B2 H2D 107(3) . . ?
H2B B2 H2C 110(3) . . ?
H2B B2 H2D 112(3) . . ?
La3 B2 La1 153.22(15) 1_455 . ?
La3 B2 H2A 99(2) 1_455 . ?
La3 B2 H2B 157(2) 1_455 . ?
La3 B2 H2C 58(2) 1_455 . ?
La3 B2 H2D 60(2) 1_455 . ?
H2C B2 H2D 106(3) . . ?
La1 B3 H3A 56(2) . . ?
La1 B3 H3B 57.2(19) . . ?
La1 B3 La2 147.91(14) . . ?
La1 B3 H3C 97.9(18) . . ?
La1 B3 H3D 155.5(19) . . ?
H3A B3 H3B 104(3) . . ?
H3A B3 H3C 113(3) . . ?
H3A B3 H3D 112(3) . . ?
H3B B3 H3C 107(3) . . ?
H3B B3 H3D 114(3) . . ?
La2 B3 H3A 127(2) . . ?
La2 B3 H3B 129(2) . . ?
La2 B3 H3C 50.3(18) . . ?
La2 B3 H3D 56.5(19) . . ?
H3C B3 H3D 107(3) . . ?
La2 B4 H4B 65.3(16) . . ?
La2 B4 H4C 62(2) . . ?
La2 B4 H4D 68(2) . . ?
La2 B4 H4A 176.5(16) . . ?
H4B B4 H4C 98(3) . . ?
H4B B4 H4D 108(3) . . ?
H4B B4 H4A 118(2) . . ?
H4C B4 H4D 103(3) . . ?
H4C B4 H4A 116(3) . . ?
H4D B4 H4A 111(3) . . ?
La2 B5 H5A 55(2) . . ?
La2 B5 H5B 58(2) . . ?
La2 B5 La3 150.32(16) . . ?
La2 B5 H5C 154(2) . . ?
La2 B5 H5D 101(2) . . ?
H5A B5 H5B 108(3) . . ?
H5A B5 H5C 114(3) . . ?
H5A B5 H5D 112(3) . . ?
H5B B5 H5C 115(3) . . ?
H5B B5 H5D 102(3) . . ?
La3 B5 H5A 119(2) . . ?
La3 B5 H5B 132(2) . . ?
La3 B5 H5C 55(2) . . ?
La3 B5 H5D 52(2) . . ?
H5C B5 H5D 105(3) . . ?
La3 B6 H6A 65.3(17) . . ?
La3 B6 H6B 69.2(18) . . ?
La3 B6 H6C 65(2) . . ?
La3 B6 H6D 175(2) . . ?
H6A B6 H6B 106(2) . . ?
H6A B6 H6C 102(3) . . ?
H6A B6 H6D 112(3) . . ?
H6B B6 H6C 108(3) . . ?
H6B B6 H6D 116(3) . . ?
H6C B6 H6D 111(3) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C30 C29 C28 120.3(4) . . ?
C34 C29 C28 121.8(4) . . ?
C34 C29 C30 117.9(3) . . ?
C29 C30 H30 120(3) . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120(3) . . ?
C30 C31 H31 114(3) . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 H31 125(3) . . ?
C31 C32 H32 124(4) . . ?
C33 C32 C31 119.1(4) . . ?
C33 C32 H32 117(4) . . ?
C32 C33 H33 117(3) . . ?
C32 C33 C34 120.9(4) . . ?
C34 C33 H33 122(3) . . ?
C29 C34 H34 121(4) . . ?
C33 C34 C29 121.3(3) . . ?
C33 C34 H34 117(4) . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C36A C35A H35A 109.5 . . ?
C36A C35A H35B 109.5 . . ?
C36A C35A H35C 109.5 . . ?
C41A C36A C35A 119.5(4) . . ?
C41A C36A C37A 120.0 . . ?
C37A C36A C35A 120.4(4) . . ?
C36A C41A H41A 120.0 . . ?
C40A C41A C36A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C36B C35B H35D 109.5 . . ?
C36B C35B H35E 109.5 . . ?
C36B C35B H35F 109.5 . . ?
C41B C36B C35B 120.3(7) . . ?
C41B C36B C37B 120.0 . . ?
C37B C36B C35B 119.7(7) . . ?
C36B C41B H41B 120.0 . . ?
C40B C41B C36B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B C36B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
H35G C35C H35H 109.5 . . ?
H35G C35C H35I 109.5 . . ?
H35H C35C H35I 109.5 . . ?
C36C C35C H35G 109.5 . . ?
C36C C35C H35H 109.5 . . ?
C36C C35C H35I 109.5 . . ?
C35C C36C C37C 120.4(8) . . ?
C35C C36C C41C 119.5(8) . . ?
C37C C36C C41C 120.0 . . ?
C36C C37C H37C 120.0 . . ?
C38C C37C C36C 120.0 . . ?
C38C C37C H37C 120.0 . . ?
C37C C38C H38C 120.0 . . ?
C37C C38C C39C 120.0 . . ?
C39C C38C H38C 120.0 . . ?
C38C C39C H39C 120.0 . . ?
C40C C39C C38C 120.0 . . ?
C40C C39C H39C 120.0 . . ?
C39C C40C H40C 120.0 . . ?
C39C C40C C41C 120.0 . . ?
C41C C40C H40C 120.0 . . ?
C36C C41C H41C 120.0 . . ?
C40C C41C C36C 120.0 . . ?
C40C C41C H41C 120.0 . . ?

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 C1 C2 C3 48.4(4) . . . . ?
La1 C1 C9 C8 -46.0(4) . . . . ?
La1 C2 C3 C4 47.0(4) . . . . ?
La1 C3 C4 C5 44.2(4) . . . . ?
La1 C4 C5 C6 46.6(4) . . . . ?
La1 C5 C6 C7 47.4(4) . . . . ?
La1 C6 C7 C8 47.0(4) . . . . ?
La1 C7 C8 C9 46.3(4) . . . . ?
La1 C8 C9 C1 45.8(4) . . . . ?
La2 C10 C11 C12 48.4(4) . . . . ?
La2 C10 C18 C17 -43.0(5) . . . . ?
La2 C11 C12 C13 50.5(4) . . . . ?
La2 C12 C13 C14 44.5(5) . . . . ?
La2 C13 C14 C15 42.8(4) . . . . ?
La2 C14 C15 C16 47.2(4) . . . . ?
La2 C15 C16 C17 50.4(4) . . . . ?
La2 C16 C17 C18 47.2(4) . . . . ?
La2 C17 C18 C10 43.1(5) . . . . ?
La3 C19 C20 C21 -50.3(4) . . . . ?
La3 C19 C27 C26 43.3(4) . . . . ?
La3 C20 C21 C22 -49.8(4) . . . . ?
La3 C21 C22 C23 -44.7(5) . . . . ?
La3 C22 C23 C24 -42.3(5) . . . . ?
La3 C23 C24 C25 -46.5(4) . . . . ?
La3 C24 C25 C26 -51.2(4) . . . . ?
La3 C25 C26 C27 -47.5(4) . . . . ?
La3 C26 C27 C19 -43.5(4) . . . . ?
C1 C2 C3 La1 -48.3(4) . . . . ?
C1 C2 C3 C4 -1.3(8) . . . . ?
C2 C1 C9 La1 46.3(4) . . . . ?
C2 C1 C9 C8 0.3(8) . . . . ?
C2 C3 C4 La1 -46.5(4) . . . . ?
C2 C3 C4 C5 -2.3(8) . . . . ?
C3 C4 C5 La1 -44.2(4) . . . . ?
C3 C4 C5 C6 2.3(7) . . . . ?
C4 C5 C6 La1 -46.9(4) . . . . ?
C4 C5 C6 C7 0.5(7) . . . . ?
C5 C6 C7 La1 -47.5(4) . . . . ?
C5 C6 C7 C8 -0.5(7) . . . . ?
C6 C7 C8 La1 -46.9(4) . . . . ?
C6 C7 C8 C9 -0.7(8) . . . . ?
C7 C8 C9 La1 -46.3(4) . . . . ?
C7 C8 C9 C1 -0.4(8) . . . . ?
C9 C1 C2 La1 -46.4(4) . . . . ?
C9 C1 C2 C3 2.1(8) . . . . ?
C10 C11 C12 La2 -48.8(4) . . . . ?
C10 C11 C12 C13 1.8(8) . . . . ?
C11 C10 C18 La2 44.7(5) . . . . ?
C11 C10 C18 C17 1.7(8) . . . . ?
C11 C12 C13 La2 -50.2(4) . . . . ?
C11 C12 C13 C14 -5.7(8) . . . . ?
C12 C13 C14 La2 -44.0(5) . . . . ?
C12 C13 C14 C15 -1.3(8) . . . . ?
C13 C14 C15 La2 -42.9(4) . . . . ?
C13 C14 C15 C16 4.3(8) . . . . ?
C14 C15 C16 La2 -47.7(4) . . . . ?
C14 C15 C16 C17 2.6(8) . . . . ?
C15 C16 C17 La2 -50.3(4) . . . . ?
C15 C16 C17 C18 -3.1(8) . . . . ?
C16 C17 C18 La2 -46.6(4) . . . . ?
C16 C17 C18 C10 -3.5(8) . . . . ?
C18 C10 C11 La2 -45.2(5) . . . . ?
C18 C10 C11 C12 3.2(8) . . . . ?
C19 C20 C21 La3 50.3(4) . . . . ?
C19 C20 C21 C22 0.5(8) . . . . ?
C20 C19 C27 La3 -44.8(4) . . . . ?
C20 C19 C27 C26 -1.5(8) . . . . ?
C20 C21 C22 La3 49.1(4) . . . . ?
C20 C21 C22 C23 4.4(8) . . . . ?
C21 C22 C23 La3 44.1(4) . . . . ?
C21 C22 C23 C24 1.8(8) . . . . ?
C22 C23 C24 La3 42.6(5) . . . . ?
C22 C23 C24 C25 -4.0(8) . . . . ?
C23 C24 C25 La3 47.4(4) . . . . ?
C23 C24 C25 C26 -3.8(7) . . . . ?
C24 C25 C26 La3 51.5(4) . . . . ?
C24 C25 C26 C27 4.0(7) . . . . ?
C25 C26 C27 La3 47.1(4) . . . . ?
C25 C26 C27 C19 3.6(8) . . . . ?
C27 C19 C20 La3 45.2(4) . . . . ?
C27 C19 C20 C21 -5.0(8) . . . . ?
C28 C29 C30 C31 -178.5(4) . . . . ?
C28 C29 C34 C33 179.2(4) . . . . ?
C29 C30 C31 C32 -1.1(6) . . . . ?
C30 C29 C34 C33 -0.2(5) . . . . ?
C30 C31 C32 C33 0.5(6) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C32 C33 C34 C29 -0.3(6) . . . . ?
C34 C29 C30 C31 0.9(5) . . . . ?
C35A C36A C41A C40A 178.0(6) . . . . ?
C35A C36A C37A C38A -177.9(6) . . . . ?
C36A C41A C40A C39A 0.0 . . . . ?
C41A C36A C37A C38A 0.0 . . . . ?
C41A C40A C39A C38A 0.0 . . . . ?
C40A C39A C38A C37A 0.0 . . . . ?
C39A C38A C37A C36A 0.0 . . . . ?
C37A C36A C41A C40A 0.0 . . . . ?
C35B C36B C41B C40B 178.8(17) . . . . ?
C35B C36B C37B C38B -178.8(17) . . . . ?
C36B C41B C40B C39B 0.0 . . . . ?
C41B C36B C37B C38B 0.0 . . . . ?
C41B C40B C39B C38B 0.0 . . . . ?
C40B C39B C38B C37B 0.0 . . . . ?
C39B C38B C37B C36B 0.0 . . . . ?
C37B C36B C41B C40B 0.0 . . . . ?
C35C C36C C37C C38C -177(3) . . . . ?
C35C C36C C41C C40C 177(3) . . . . ?
C36C C37C C38C C39C 0.0 . . . . ?
C37C C36C C41C C40C 0.0 . . . . ?
C37C C38C C39C C40C 0.0 . . . . ?
C38C C39C C40C C41C 0.0 . . . . ?
C39C C40C C41C C36C 0.0 . . . . ?
C41C C36C C37C C38C 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lmm125__thf
_database_code_depnum_ccdc_archive 'CCDC 2267630'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT),
Germany
;
_audit_update_record             
;
2023-06-05 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2

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

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H48 B2 La O5, C9 H9, C4 H8 O'
_chemical_formula_sum            'C33 H65 B2 La O6'
_chemical_formula_weight         718.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   8.4435(3)
_cell_length_b                   9.0953(4)
_cell_length_c                   24.5660(9)
_cell_angle_alpha                94.126(3)
_cell_angle_beta                 93.934(3)
_cell_angle_gamma                94.032(3)
_cell_volume                     1871.88(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12867
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_correction_T_min  0.5453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             756
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -2 3 0.0870
-5 2 -4 0.1290
-1 -1 6 0.2180
1 1 -6 0.1690
1 -6 -5 0.0180
0 4 3 0.0940
-3 0 4 0.2080
1 -1 5 0.1810
5 -1 -3 0.1180
-3 2 -6 0.1230
3 3 5 0.1100
-2 6 3 0.0970

_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            87186
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_min         2.251
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
 714 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                65071
_reflns_number_total             87186
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         87186
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      0.874
_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)+(0.0256P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0580
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4999(4)
 0.5001(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C11-C12
 1.5 with sigma of 0.02
 C7A-C6A \\sim C7A-C8A \\sim C8A-C9A \\sim C9A-C1A \\sim C1A-C2A \\sim C3A-C2A
\\sim C4A-C3A \\sim C4A-C5A
 \\sim C5A-C6A
 with sigma of 0.01
 C3B-C4B \\sim C2B-C3B \\sim C2B-C1B \\sim C8B-C9B \\sim C1B-C9B \\sim C8B-C7B
\\sim C6B-C7B \\sim C6B-C5B
 \\sim C5B-C4B
 with sigma of 0.01
 C11-C12 \\sim C27-C28
 with sigma of 0.001
4. Rigid bond restraints
 C34, C35, C36, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C7A \\sim C8A \\sim C9A \\sim C1A \\sim C2A \\sim C4A \\sim C3A \\sim C5A \\sim
C6A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C4B \\sim C7B \\sim C5B \\sim C3B \\sim C6B \\sim C9B \\sim C1B \\sim C8B \\sim
C2B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
6. Others
 Fixed Sof: C2A(0.5) H2AA(0.5) C3A(0.5) H3A(0.5) C6A(0.5) H6A(0.5) C5A(0.5)
 H5A(0.5) C4A(0.5) H4A(0.5) C4B(0.5) H4B(0.5) C7B(0.5) H7B(0.5) C5B(0.5)
 H5B(0.5) C3B(0.5) H3B(0.5) C6B(0.5) H6B(0.5) C1A(0.5) H1AA(0.5) C9A(0.5)
 H9A(0.5) C8A(0.5) H8A(0.5) C7A(0.5) H7A(0.5) C9B(0.5) H9B(0.5) C1B(0.5)
 H1BA(0.5) C8B(0.5) H8B(0.5) C2B(0.5) H2BA(0.5) O6(0.5) C34(0.5) H34A(0.5)
 H34B(0.5) C36(0.5) H36A(0.5) H36B(0.5) C35(0.5) H35A(0.5) H35B(0.5) O7(0.5)
 C37(0.5) H37A(0.5) H37B(0.5) C33(0.5) H33A(0.5) H33B(0.5) C32(0.5) H32A(0.5)
 H32B(0.5) C31(0.5) H31A(0.5) H31B(0.5) C30(0.5) H30A(0.5) H30B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C20(H20A,H20B), C19(H19A,H19B), C18(H18A,H18B), C14(H14A,
 H14B), C26(H26A,H26B), C25(H25A,H25B), C28(H28A,H28B), C27(H27A,H27B),
 C23(H23A,H23B), C22(H22A,H22B), C17(H17A,H17B), C24(H24A,H24B), C13(H13A,H13B),
  C29(H29A,H29B), C10(H10A,H10B), C16(H16A,H16B), C15(H15A,H15B), C12(H12A,
 H12B), C11(H11A,H11B), C34(H34A,H34B), C36(H36A,H36B), C35(H35A,H35B),
 C37(H37A,H37B), C33(H33A,H33B), C32(H32A,H32B), C31(H31A,H31B), C30(H30A,H30B)
7.b Aromatic/amide H refined with riding coordinates:
 C2A(H2AA), C3A(H3A), C6A(H6A), C5A(H5A), C4A(H4A), C4B(H4B), C7B(H7B),
 C5B(H5B), C3B(H3B), C6B(H6B), C1A(H1AA), C9A(H9A), C8A(H8A), C7A(H7A),
 C9B(H9B), C1B(H1BA), C8B(H8B), C2B(H2BA)
;
_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 0.32081(2) 0.17904(2) 0.25050(2) 0.02510(6) Uani 1 1 d . . . . .
O3 O 0.5093(2) -0.0284(2) 0.24808(9) 0.0344(5) Uani 1 1 d . . . . .
O4 O 0.3330(3) 0.0799(2) 0.34486(8) 0.0334(5) Uani 1 1 d . . . . .
O5 O 0.1633(2) 0.3449(2) 0.31110(8) 0.0324(5) Uani 1 1 d . . . . .
O1 O 0.1655(2) 0.3484(2) 0.19104(9) 0.0361(6) Uani 1 1 d . . . . .
O2 O 0.4284(2) 0.1627(3) 0.15597(8) 0.0393(6) Uani 1 1 d . . . . .
C21 C 0.0253(4) 0.3017(3) 0.34128(14) 0.0403(9) Uani 1 1 d . . . . .
H21A H 0.051042 0.223251 0.365635 0.048 Uiso 1 1 calc R U . . .
H21B H -0.066609 0.264447 0.315609 0.048 Uiso 1 1 calc R U . . .
C20 C -0.0120(4) 0.4388(3) 0.37417(14) 0.0385(8) Uani 1 1 d . . . . .
H20A H 0.046616 0.448083 0.410701 0.046 Uiso 1 1 calc R U . . .
H20B H -0.127586 0.439635 0.378713 0.046 Uiso 1 1 calc R U . . .
C19 C 0.0443(4) 0.5609(3) 0.33945(15) 0.0426(9) Uani 1 1 d . . . . .
H19A H -0.035089 0.572961 0.308841 0.051 Uiso 1 1 calc R U . . .
H19B H 0.066256 0.656257 0.361647 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1943(4) 0.5054(3) 0.31887(14) 0.0356(8) Uani 1 1 d . . . . .
H18A H 0.217349 0.547110 0.283894 0.043 Uiso 1 1 calc R U . . .
H18B H 0.285907 0.532613 0.345917 0.043 Uiso 1 1 calc R U . . .
C14 C 0.2245(4) 0.4653(4) 0.15864(16) 0.0515(10) Uani 1 1 d . . . . .
H14A H 0.255488 0.423153 0.122971 0.062 Uiso 1 1 calc R U . . .
H14B H 0.318443 0.521969 0.178174 0.062 Uiso 1 1 calc R U . . .
C26 C 0.6506(4) -0.0377(4) 0.28473(14) 0.0391(8) Uani 1 1 d . . . . .
H26A H 0.629924 -0.007712 0.322976 0.047 Uiso 1 1 calc R U . . .
H26B H 0.740885 0.026559 0.273931 0.047 Uiso 1 1 calc R U . . .
C25 C 0.3915(5) 0.1645(4) 0.39618(13) 0.0462(9) Uani 1 1 d . . . . .
H25A H 0.339554 0.258544 0.400142 0.055 Uiso 1 1 calc R U . . .
H25B H 0.508140 0.187225 0.397188 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6311(4) -0.2450(4) 0.22124(15) 0.0496(10) Uani 1 1 d D . . . .
H28A H 0.716835 -0.224871 0.196637 0.059 Uiso 1 1 calc R U . . .
H28B H 0.597432 -0.351963 0.217116 0.059 Uiso 1 1 calc R U . . .
C27 C 0.6855(5) -0.1975(4) 0.27875(14) 0.0513(10) Uani 1 1 d D . . . .
H27A H 0.800762 -0.208569 0.285728 0.062 Uiso 1 1 calc R U . . .
H27B H 0.626177 -0.255751 0.304332 0.062 Uiso 1 1 calc R U . . .
C23 C 0.3535(5) -0.0860(4) 0.41432(15) 0.0512(10) Uani 1 1 d . . . . .
H23A H 0.463708 -0.116315 0.413492 0.061 Uiso 1 1 calc R U . . .
H23B H 0.289052 -0.158508 0.433406 0.061 Uiso 1 1 calc R U . . .
C22 C 0.2810(4) -0.0695(4) 0.35771(15) 0.0460(10) Uani 1 1 d . . . . .
H22A H 0.318495 -0.143920 0.331106 0.055 Uiso 1 1 calc R U . . .
H22B H 0.163408 -0.082290 0.356699 0.055 Uiso 1 1 calc R U . . .
C17 C -0.0083(4) 0.3400(4) 0.18402(15) 0.0475(10) Uani 1 1 d . . . . .
H17A H -0.054948 0.317906 0.218683 0.057 Uiso 1 1 calc R U . . .
H17B H -0.048173 0.261541 0.155352 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3502(5) 0.0684(4) 0.44074(15) 0.0587(11) Uani 1 1 d . . . . .
H24A H 0.243233 0.085991 0.452868 0.070 Uiso 1 1 calc R U . . .
H24B H 0.429361 0.086235 0.472585 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3382(4) 0.1125(5) 0.10463(14) 0.0528(10) Uani 1 1 d . . . . .
H13A H 0.237143 0.161250 0.101294 0.063 Uiso 1 1 calc R U . . .
H13B H 0.313387 0.004134 0.102404 0.063 Uiso 1 1 calc R U . . .
C29 C 0.4952(5) -0.1562(4) 0.20898(19) 0.0723(13) Uani 1 1 d . . . . .
H29A H 0.496976 -0.124690 0.171273 0.087 Uiso 1 1 calc R U . . .
H29B H 0.393706 -0.215410 0.212032 0.087 Uiso 1 1 calc R U . . .
C2A C 0.478(5) 0.337(3) -0.0644(12) 0.054(6) Uani 0.5 1 d D U P A -1
H2AA H 0.473502 0.262530 -0.093711 0.065 Uiso 0.5 1 calc R U P A -1
C10 C 0.5911(4) 0.2052(6) 0.14429(16) 0.0757(15) Uani 1 1 d . . . . .
H10A H 0.617624 0.311384 0.155314 0.091 Uiso 1 1 calc R U . . .
H10B H 0.666232 0.147116 0.164930 0.091 Uiso 1 1 calc R U . . .
C16 C -0.0511(5) 0.4873(5) 0.1676(2) 0.0761(15) Uani 1 1 d . . . . .
H16A H -0.134982 0.475794 0.137096 0.091 Uiso 1 1 calc R U . . .
H16B H -0.090903 0.545148 0.198802 0.091 Uiso 1 1 calc R U . . .
C3A C 0.634(4) 0.372(4) -0.0433(13) 0.058(7) Uani 0.5 1 d D U P A -1
H3A H 0.703128 0.310243 -0.061938 0.069 Uiso 0.5 1 calc R U P A -1
B1 B 0.5750(5) 0.3759(5) 0.28042(19) 0.0364(10) Uani 1 1 d . . . . .
B2 B 0.0772(6) -0.0284(5) 0.2204(2) 0.0438(11) Uani 1 1 d . . . . .
C6A C 0.578(5) 0.638(3) 0.0625(11) 0.057(7) Uani 0.5 1 d D U P A -1
H6A H 0.620471 0.704556 0.092545 0.069 Uiso 0.5 1 calc R U P A -1
C15 C 0.0931(5) 0.5611(5) 0.1506(2) 0.0752(14) Uani 1 1 d . . . . .
H15A H 0.117836 0.656660 0.172438 0.090 Uiso 1 1 calc R U . . .
H15B H 0.078298 0.580969 0.111505 0.090 Uiso 1 1 calc R U . . .
C12 C 0.4420(5) 0.1541(7) 0.06078(16) 0.0907(17) Uani 1 1 d D . . . .
H12A H 0.435474 0.074157 0.030965 0.109 Uiso 1 1 calc R U . . .
H12B H 0.409195 0.245714 0.045285 0.109 Uiso 1 1 calc R U . . .
C5A C 0.703(3) 0.573(4) 0.0380(12) 0.062(7) Uani 0.5 1 d D U P A -1
H5A H 0.802827 0.612183 0.054849 0.075 Uiso 0.5 1 calc R U P A -1
C4A C 0.722(3) 0.466(4) -0.0040(15) 0.061(6) Uani 0.5 1 d D U P A -1
H4A H 0.832605 0.454845 -0.006618 0.073 Uiso 0.5 1 calc R U P A -1
C11 C 0.6034(6) 0.1770(8) 0.08663(18) 0.127(3) Uani 1 1 d D . . . .
H11A H 0.662116 0.088018 0.079367 0.152 Uiso 1 1 calc R U . . .
H11B H 0.661287 0.262041 0.071894 0.152 Uiso 1 1 calc R U . . .
C4B C -0.121(3) 0.136(4) 0.4549(12) 0.040(6) Uani 0.5 1 d D U P B -1
H4B H -0.182407 0.198818 0.434127 0.048 Uiso 0.5 1 calc R U P B -1
C7B C 0.143(3) 0.090(4) 0.5694(9) 0.046(6) Uani 0.5 1 d D U P B -1
H7B H 0.207235 0.129555 0.601085 0.055 Uiso 0.5 1 calc R U P B -1
C5B C -0.032(3) 0.218(2) 0.4978(15) 0.038(6) Uani 0.5 1 d D U P B -1
H5B H -0.047658 0.319735 0.495566 0.046 Uiso 0.5 1 calc R U P B -1
C3B C -0.148(3) -0.011(5) 0.4328(8) 0.045(7) Uani 0.5 1 d D U P B -1
H3B H -0.219991 -0.015629 0.401153 0.054 Uiso 0.5 1 calc R U P B -1
C6B C 0.073(3) 0.201(3) 0.5431(13) 0.045(6) Uani 0.5 1 d D U P B -1
H6B H 0.105733 0.294637 0.561592 0.054 Uiso 0.5 1 calc R U P B -1
C1A C 0.326(4) 0.379(3) -0.0553(10) 0.055(5) Uani 0.5 1 d D U P A -1
H1AA H 0.250350 0.327851 -0.081608 0.066 Uiso 0.5 1 calc R U P A -1
C9A C 0.250(3) 0.472(3) -0.0201(12) 0.059(5) Uani 0.5 1 d D U P A -1
H9A H 0.139197 0.463909 -0.029899 0.071 Uiso 0.5 1 calc R U P A -1
C8A C 0.285(4) 0.573(3) 0.0248(12) 0.057(5) Uani 0.5 1 d D U P A -1
H8A H 0.189245 0.608410 0.037055 0.068 Uiso 0.5 1 calc R U P A -1
C7A C 0.413(5) 0.639(3) 0.0576(11) 0.056(6) Uani 0.5 1 d D U P A -1
H7A H 0.378609 0.705732 0.085145 0.067 Uiso 0.5 1 calc R U P A -1
C9B C 0.088(4) -0.183(3) 0.5274(15) 0.043(6) Uani 0.5 1 d D U P B -1
H9B H 0.125945 -0.270376 0.540420 0.051 Uiso 0.5 1 calc R U P B -1
C1B C -0.009(4) -0.219(2) 0.4793(14) 0.045(7) Uani 0.5 1 d D U P B -1
H1BA H -0.011442 -0.321671 0.469062 0.054 Uiso 0.5 1 calc R U P B -1
C8B C 0.147(3) -0.062(5) 0.5626(11) 0.045(6) Uani 0.5 1 d D U P B -1
H8B H 0.212567 -0.095216 0.591721 0.054 Uiso 0.5 1 calc R U P B -1
C2B C -0.103(3) -0.150(4) 0.4423(11) 0.048(7) Uani 0.5 1 d D U P B -1
H2BA H -0.152230 -0.220898 0.414816 0.058 Uiso 0.5 1 calc R U P B -1
O6 O 0.3909(7) 0.5205(6) 0.4459(3) 0.0577(15) Uani 0.5 1 d . . P C -1
C34 C 0.358(3) 0.527(3) 0.5022(12) 0.069(4) Uani 0.5 1 d . U P C -1
H34A H 0.351640 0.632099 0.515270 0.083 Uiso 0.5 1 calc R U P C -1
H34B H 0.252597 0.475077 0.505346 0.083 Uiso 0.5 1 calc R U P C -1
C36 C 0.627(4) 0.495(4) 0.5052(13) 0.110(9) Uani 0.5 1 d . U P C -1
H36A H 0.704408 0.566756 0.526804 0.132 Uiso 0.5 1 calc R U P C -1
H36B H 0.676896 0.401209 0.497034 0.132 Uiso 0.5 1 calc R U P C -1
C35 C 0.465(4) 0.469(3) 0.5346(11) 0.096(7) Uani 0.5 1 d . U P C -1
H35A H 0.436663 0.362571 0.537255 0.115 Uiso 0.5 1 calc R U P C -1
H35B H 0.473559 0.520212 0.571799 0.115 Uiso 0.5 1 calc R U P C -1
O7 O 0.0359(8) -0.0986(7) -0.0654(3) 0.0797(19) Uani 0.5 1 d . . P D -1
C37 C 0.554(2) 0.559(3) 0.4519(10) 0.069(4) Uani 0.5 1 d . U P C -1
H37A H 0.574166 0.668095 0.454800 0.083 Uiso 0.5 1 calc R U P C -1
H37B H 0.605486 0.518740 0.419619 0.083 Uiso 0.5 1 calc R U P C -1
C33 C 0.040(5) -0.139(4) -0.0134(12) 0.098(9) Uani 0.5 1 d . . P D -1
H33A H 0.152951 -0.137510 0.001083 0.117 Uiso 0.5 1 calc R U P D -1
H33B H -0.006216 -0.242567 -0.013846 0.117 Uiso 0.5 1 calc R U P D -1
C32 C -0.046(2) -0.044(3) 0.0242(8) 0.096(7) Uani 0.5 1 d . . P D -1
H32A H 0.004172 -0.034092 0.062035 0.116 Uiso 0.5 1 calc R U P D -1
H32B H -0.159971 -0.078556 0.024488 0.116 Uiso 0.5 1 calc R U P D -1
C31 C -0.021(4) 0.107(4) -0.0065(13) 0.098(10) Uani 0.5 1 d . . P D -1
H31A H -0.124395 0.148188 -0.015804 0.117 Uiso 0.5 1 calc R U P D -1
H31B H 0.048823 0.182693 0.016342 0.117 Uiso 0.5 1 calc R U P D -1
C30 C 0.057(2) 0.056(2) -0.0579(6) 0.096(6) Uani 0.5 1 d . . P D -1
H30A H 0.007665 0.100193 -0.090006 0.116 Uiso 0.5 1 calc R U P D -1
H30B H 0.171676 0.088104 -0.054088 0.116 Uiso 0.5 1 calc R U P D -1
H1A H 0.608(3) 0.267(3) 0.2621(12) 0.041(9) Uiso 1 1 d . . . . .
H1B H 0.483(3) 0.410(3) 0.2488(12) 0.036(8) Uiso 1 1 d . . . . .
H1C H 0.683(4) 0.456(3) 0.2916(12) 0.043(9) Uiso 1 1 d . . . . .
H1D H 0.499(4) 0.351(3) 0.3162(15) 0.058(10) Uiso 1 1 d . . . . .
H2A H 0.048(4) 0.061(4) 0.2496(14) 0.057(10) Uiso 1 1 d . . . . .
H2B H 0.176(4) -0.074(4) 0.2431(14) 0.058(11) Uiso 1 1 d . . . . .
H2C H -0.022(4) -0.110(3) 0.2083(12) 0.046(9) Uiso 1 1 d . . . . .
H2D H 0.126(4) 0.030(3) 0.1873(14) 0.053(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La O3 2.5521(19) . ?
La O4 2.545(2) . ?
La O5 2.548(2) . ?
La O1 2.564(2) . ?
La O2 2.549(2) . ?
La B1 2.721(4) . ?
La B2 2.717(5) . ?
La H1A 2.49(3) . ?
La H1B 2.43(2) . ?
La H1D 2.51(3) . ?
La H2A 2.47(3) . ?
La H2B 2.51(3) . ?
La H2D 2.45(3) . ?
O3 C26 1.456(4) . ?
O3 C29 1.447(4) . ?
O4 C25 1.466(4) . ?
O4 C22 1.461(3) . ?
O5 C21 1.469(3) . ?
O5 C18 1.461(3) . ?
O1 C14 1.454(4) . ?
O1 C17 1.461(4) . ?
O2 C13 1.454(4) . ?
O2 C10 1.454(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.501(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.518(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.502(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.470(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.502(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.494(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.479(4) . ?
C28 C29 1.476(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.502(5) . ?
C23 C24 1.507(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.487(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.487(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.390(17) . ?
C2A C1A 1.391(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.433(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.450(5) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.386(17) . ?
B1 H1A 1.12(3) . ?
B1 H1B 1.14(3) . ?
B1 H1C 1.13(3) . ?
B1 H1D 1.15(3) . ?
B2 H2A 1.10(4) . ?
B2 H2B 1.10(4) . ?
B2 H2C 1.09(3) . ?
B2 H2D 1.09(3) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.394(17) . ?
C6A C7A 1.391(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.458(4) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.389(14) . ?
C4A H4A 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.389(13) . ?
C4B C3B 1.400(14) . ?
C7B H7B 0.9500 . ?
C7B C6B 1.384(15) . ?
C7B C8B 1.387(14) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.399(14) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.383(15) . ?
C6B H6B 0.9500 . ?
C1A H1AA 0.9500 . ?
C1A C9A 1.384(15) . ?
C9A H9A 0.9500 . ?
C9A C8A 1.387(14) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.380(17) . ?
C7A H7A 0.9500 . ?
C9B H9B 0.9500 . ?
C9B C1B 1.395(13) . ?
C9B C8B 1.389(14) . ?
C1B H1BA 0.9500 . ?
C1B C2B 1.375(15) . ?
C8B H8B 0.9500 . ?
C2B H2BA 0.9500 . ?
O6 C34 1.43(3) . ?
O6 C37 1.39(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.32(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.60(4) . ?
C36 C37 1.58(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O7 C33 1.36(3) . ?
O7 C30 1.402(19) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.49(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.62(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.52(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 La O1 143.96(7) . . ?
O3 La B1 89.07(11) . . ?
O3 La B2 88.09(12) . . ?
O3 La H1A 66.0(7) . . ?
O3 La H1B 107.1(7) . . ?
O3 La H1D 95.2(8) . . ?
O3 La H2A 106.9(8) . . ?
O3 La H2B 67.2(9) . . ?
O3 La H2D 90.7(8) . . ?
O4 La O3 72.99(7) . . ?
O4 La O5 72.93(7) . . ?
O4 La O1 141.94(7) . . ?
O4 La O2 145.55(7) . . ?
O4 La B1 91.37(10) . . ?
O4 La B2 87.87(12) . . ?
O4 La H1A 91.5(7) . . ?
O4 La H1B 112.4(7) . . ?
O4 La H1D 70.2(8) . . ?
O4 La H2A 80.1(8) . . ?
O4 La H2B 71.5(8) . . ?
O4 La H2D 111.0(8) . . ?
O5 La O3 145.45(7) . . ?
O5 La O1 70.58(6) . . ?
O5 La O2 140.84(7) . . ?
O5 La B1 86.22(11) . . ?
O5 La B2 96.17(11) . . ?
O5 La H1A 109.4(7) . . ?
O5 La H1B 80.9(7) . . ?
O5 La H1D 67.9(8) . . ?
O5 La H2A 72.4(9) . . ?
O5 La H2B 106.6(8) . . ?
O5 La H2D 106.7(8) . . ?
O1 La B1 96.66(10) . . ?
O1 La B2 85.61(12) . . ?
O1 La H1A 110.4(7) . . ?
O1 La H1B 72.1(8) . . ?
O1 La H1D 104.9(8) . . ?
O1 La H2A 79.0(8) . . ?
O1 La H2B 109.2(9) . . ?
O1 La H2D 70.4(8) . . ?
O2 La O3 72.63(7) . . ?
O2 La O1 72.33(7) . . ?
O2 La B1 85.97(11) . . ?
O2 La B2 93.11(12) . . ?
O2 La H1A 72.6(7) . . ?
O2 La H1B 76.2(7) . . ?
O2 La H1D 110.9(8) . . ?
O2 La H2A 112.2(8) . . ?
O2 La H2B 97.0(8) . . ?
O2 La H2D 71.6(8) . . ?
B1 La H1A 24.3(7) . . ?
B1 La H1B 24.7(7) . . ?
B1 La H1D 25.0(8) . . ?
B1 La H2A 158.5(9) . . ?
B1 La H2B 153.7(9) . . ?
B1 La H2D 156.5(8) . . ?
B2 La B1 177.15(17) . . ?
B2 La H1A 153.0(8) . . ?
B2 La H1B 157.3(8) . . ?
B2 La H1D 155.7(8) . . ?
B2 La H2A 23.8(8) . . ?
B2 La H2B 23.8(9) . . ?
B2 La H2D 23.6(8) . . ?
H1A La H1B 42.1(10) . . ?
H1A La H1D 42.8(10) . . ?
H1A La H2A 170.5(10) . . ?
H1A La H2B 133.1(12) . . ?
H1A La H2D 141.7(11) . . ?
H1B La H1D 42.1(10) . . ?
H1B La H2A 145.9(11) . . ?
H1B La H2B 172.4(11) . . ?
H1B La H2D 136.2(11) . . ?
H1D La H2A 135.7(12) . . ?
H1D La H2B 141.1(11) . . ?
H1D La H2D 174.1(11) . . ?
H2A La H2B 39.8(11) . . ?
H2A La H2D 40.9(11) . . ?
H2B La H2D 41.6(11) . . ?
C26 O3 La 126.33(17) . . ?
C29 O3 La 125.5(2) . . ?
C29 O3 C26 108.1(2) . . ?
C25 O4 La 125.58(16) . . ?
C22 O4 La 126.43(18) . . ?
C22 O4 C25 108.0(2) . . ?
C21 O5 La 127.85(17) . . ?
C18 O5 La 123.61(17) . . ?
C18 O5 C21 108.5(2) . . ?
C14 O1 La 129.45(19) . . ?
C14 O1 C17 107.2(3) . . ?
C17 O1 La 123.33(18) . . ?
C13 O2 La 126.28(17) . . ?
C10 O2 La 125.35(19) . . ?
C10 O2 C13 108.4(2) . . ?
O5 C21 H21A 110.5 . . ?
O5 C21 H21B 110.5 . . ?
O5 C21 C20 106.0(2) . . ?
H21A C21 H21B 108.7 . . ?
C20 C21 H21A 110.5 . . ?
C20 C21 H21B 110.5 . . ?
C21 C20 H20A 111.3 . . ?
C21 C20 H20B 111.3 . . ?
C21 C20 C19 102.5(3) . . ?
H20A C20 H20B 109.2 . . ?
C19 C20 H20A 111.3 . . ?
C19 C20 H20B 111.3 . . ?
C20 C19 H19A 111.3 . . ?
C20 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
C18 C19 C20 102.5(3) . . ?
C18 C19 H19A 111.3 . . ?
C18 C19 H19B 111.3 . . ?
O5 C18 C19 105.1(2) . . ?
O5 C18 H18A 110.7 . . ?
O5 C18 H18B 110.7 . . ?
C19 C18 H18A 110.7 . . ?
C19 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
O1 C14 H14A 110.5 . . ?
O1 C14 H14B 110.5 . . ?
O1 C14 C15 106.2(3) . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
O3 C26 H26A 110.8 . . ?
O3 C26 H26B 110.8 . . ?
O3 C26 C27 104.6(3) . . ?
H26A C26 H26B 108.9 . . ?
C27 C26 H26A 110.8 . . ?
C27 C26 H26B 110.8 . . ?
O4 C25 H25A 110.6 . . ?
O4 C25 H25B 110.6 . . ?
O4 C25 C24 105.8(3) . . ?
H25A C25 H25B 108.7 . . ?
C24 C25 H25A 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H28A C28 H28B 108.9 . . ?
C27 C28 H28A 110.9 . . ?
C27 C28 H28B 110.9 . . ?
C29 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
C29 C28 C27 104.5(3) . . ?
C26 C27 H27A 111.0 . . ?
C26 C27 H27B 111.0 . . ?
C28 C27 C26 103.9(3) . . ?
C28 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
H23A C23 H23B 109.3 . . ?
C22 C23 H23A 111.4 . . ?
C22 C23 H23B 111.4 . . ?
C22 C23 C24 101.6(3) . . ?
C24 C23 H23A 111.4 . . ?
C24 C23 H23B 111.4 . . ?
O4 C22 C23 105.7(3) . . ?
O4 C22 H22A 110.6 . . ?
O4 C22 H22B 110.6 . . ?
C23 C22 H22A 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
O1 C17 H17A 110.5 . . ?
O1 C17 H17B 110.5 . . ?
O1 C17 C16 106.1(3) . . ?
H17A C17 H17B 108.7 . . ?
C16 C17 H17A 110.5 . . ?
C16 C17 H17B 110.5 . . ?
C25 C24 C23 103.5(3) . . ?
C25 C24 H24A 111.1 . . ?
C25 C24 H24B 111.1 . . ?
C23 C24 H24A 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.0 . . ?
O2 C13 H13A 110.6 . . ?
O2 C13 H13B 110.6 . . ?
O2 C13 C12 105.7(3) . . ?
H13A C13 H13B 108.7 . . ?
C12 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
O3 C29 C28 107.7(3) . . ?
O3 C29 H29A 110.2 . . ?
O3 C29 H29B 110.2 . . ?
C28 C29 H29A 110.2 . . ?
C28 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
C3A C2A H2AA 110.5 . . ?
C3A C2A C1A 139(3) . . ?
C1A C2A H2AA 110.5 . . ?
O2 C10 H10A 110.1 . . ?
O2 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 O2 107.9(3) . . ?
C11 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C17 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C15 C16 C17 106.5(3) . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
C2A C3A H3A 109.8 . . ?
C4A C3A C2A 140(3) . . ?
C4A C3A H3A 109.8 . . ?
La B1 H1A 66.3(14) . . ?
La B1 H1B 63.1(13) . . ?
La B1 H1C 177.9(16) . . ?
La B1 H1D 67.0(16) . . ?
H1A B1 H1B 103(2) . . ?
H1A B1 H1C 112(2) . . ?
H1A B1 H1D 107(2) . . ?
H1B B1 H1C 117(2) . . ?
H1B B1 H1D 102(2) . . ?
H1C B1 H1D 115(2) . . ?
La B2 H2A 65.4(16) . . ?
La B2 H2B 67.7(16) . . ?
La B2 H2C 178.8(17) . . ?
La B2 H2D 64.2(17) . . ?
H2A B2 H2B 101(3) . . ?
H2A B2 H2C 114(2) . . ?
H2A B2 H2D 104(2) . . ?
H2B B2 H2C 113(2) . . ?
H2B B2 H2D 107(2) . . ?
H2C B2 H2D 116(2) . . ?
C5A C6A H6A 109.5 . . ?
C7A C6A H6A 109.5 . . ?
C7A C6A C5A 141(2) . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
C16 C15 C14 108.7(3) . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C13 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C11 C12 C13 106.1(3) . . ?
C11 C12 H12A 110.5 . . ?
C11 C12 H12B 110.5 . . ?
C6A C5A H5A 110.8 . . ?
C4A C5A C6A 138(2) . . ?
C4A C5A H5A 110.8 . . ?
C3A C4A C5A 141(2) . . ?
C3A C4A H4A 109.6 . . ?
C5A C4A H4A 109.6 . . ?
C10 C11 C12 107.5(4) . . ?
C10 C11 H11A 110.2 . . ?
C10 C11 H11B 110.2 . . ?
C12 C11 H11A 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C5B C4B H4B 110.3 . . ?
C5B C4B C3B 139(2) . . ?
C3B C4B H4B 110.3 . . ?
C6B C7B H7B 110.9 . . ?
C6B C7B C8B 138(3) . . ?
C8B C7B H7B 110.9 . . ?
C4B C5B H5B 109.3 . . ?
C4B C5B C6B 141(2) . . ?
C6B C5B H5B 109.3 . . ?
C4B C3B H3B 109.9 . . ?
C2B C3B C4B 140(2) . . ?
C2B C3B H3B 109.9 . . ?
C7B C6B C5B 140(3) . . ?
C7B C6B H6B 110.2 . . ?
C5B C6B H6B 110.2 . . ?
C2A C1A H1AA 110.0 . . ?
C9A C1A C2A 140(3) . . ?
C9A C1A H1AA 110.0 . . ?
C1A C9A H9A 109.9 . . ?
C1A C9A C8A 140(3) . . ?
C8A C9A H9A 109.9 . . ?
C9A C8A H8A 109.7 . . ?
C7A C8A C9A 141(3) . . ?
C7A C8A H8A 109.7 . . ?
C6A C7A H7A 110.4 . . ?
C8A C7A C6A 139(3) . . ?
C8A C7A H7A 110.4 . . ?
C1B C9B H9B 109.2 . . ?
C8B C9B H9B 109.2 . . ?
C8B C9B C1B 142(2) . . ?
C9B C1B H1BA 110.4 . . ?
C2B C1B C9B 139.1(19) . . ?
C2B C1B H1BA 110.4 . . ?
C7B C8B C9B 141(2) . . ?
C7B C8B H8B 109.6 . . ?
C9B C8B H8B 109.6 . . ?
C3B C2B H2BA 110.2 . . ?
C1B C2B C3B 139.6(19) . . ?
C1B C2B H2BA 110.2 . . ?
C37 O6 C34 99.2(16) . . ?
O6 C34 H34A 108.6 . . ?
O6 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 O6 115(3) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
H36A C36 H36B 109.8 . . ?
C35 C36 H36A 112.2 . . ?
C35 C36 H36B 112.2 . . ?
C37 C36 H36A 112.2 . . ?
C37 C36 H36B 112.2 . . ?
C37 C36 C35 98(2) . . ?
C34 C35 C36 104(2) . . ?
C34 C35 H35A 111.0 . . ?
C34 C35 H35B 111.0 . . ?
C36 C35 H35A 111.0 . . ?
C36 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
C33 O7 C30 102.8(16) . . ?
O6 C37 C36 109.1(16) . . ?
O6 C37 H37A 109.9 . . ?
O6 C37 H37B 109.9 . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O7 C33 H33A 108.8 . . ?
O7 C33 H33B 108.8 . . ?
O7 C33 C32 114(3) . . ?
H33A C33 H33B 107.7 . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C33 C32 H32A 112.3 . . ?
C33 C32 H32B 112.3 . . ?
C33 C32 C31 97(3) . . ?
H32A C32 H32B 109.9 . . ?
C31 C32 H32A 112.3 . . ?
C31 C32 H32B 112.3 . . ?
C32 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
C30 C31 C32 103(2) . . ?
C30 C31 H31A 111.2 . . ?
C30 C31 H31B 111.2 . . ?
O7 C30 C31 108.9(19) . . ?
O7 C30 H30A 109.9 . . ?
O7 C30 H30B 109.9 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?

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 O3 C26 C27 161.8(2) . . . . ?
La O3 C29 C28 178.2(2) . . . . ?
La O4 C25 C24 170.7(2) . . . . ?
La O4 C22 C23 164.5(2) . . . . ?
La O5 C21 C20 175.0(2) . . . . ?
La O5 C18 C19 160.3(2) . . . . ?
La O1 C14 C15 -158.9(3) . . . . ?
La O1 C17 C16 157.1(3) . . . . ?
La O2 C13 C12 167.9(3) . . . . ?
La O2 C10 C11 179.1(4) . . . . ?
O3 C26 C27 C28 31.9(4) . . . . ?
O4 C25 C24 C23 29.6(4) . . . . ?
O5 C21 C20 C19 29.1(4) . . . . ?
O1 C14 C15 C16 -11.6(5) . . . . ?
O1 C17 C16 C15 15.8(5) . . . . ?
O2 C13 C12 C11 19.7(6) . . . . ?
O2 C10 C11 C12 14.5(7) . . . . ?
C21 O5 C18 C19 -17.0(3) . . . . ?
C21 C20 C19 C18 -38.9(4) . . . . ?
C20 C19 C18 O5 34.7(3) . . . . ?
C18 O5 C21 C20 -7.9(3) . . . . ?
C14 O1 C17 C16 -23.2(4) . . . . ?
C26 O3 C29 C28 -0.7(5) . . . . ?
C25 O4 C22 C23 -16.4(4) . . . . ?
C27 C28 C29 O3 20.8(4) . . . . ?
C22 O4 C25 C24 -8.3(4) . . . . ?
C22 C23 C24 C25 -38.8(4) . . . . ?
C17 O1 C14 C15 21.6(4) . . . . ?
C17 C16 C15 C14 -2.6(5) . . . . ?
C24 C23 C22 O4 34.1(4) . . . . ?
C13 O2 C10 C11 -2.0(6) . . . . ?
C13 C12 C11 C10 -21.2(7) . . . . ?
C29 O3 C26 C27 -19.4(4) . . . . ?
C29 C28 C27 C26 -32.2(4) . . . . ?
C2A C3A C4A C5A 5(6) . . . . ?
C2A C1A C9A C8A 0(6) . . . . ?
C10 O2 C13 C12 -11.0(5) . . . . ?
C3A C2A C1A C9A -3(6) . . . . ?
C6A C5A C4A C3A 1(5) . . . . ?
C5A C6A C7A C8A 0(7) . . . . ?
C4B C5B C6B C7B 0(5) . . . . ?
C4B C3B C2B C1B 1(5) . . . . ?
C5B C4B C3B C2B 1(5) . . . . ?
C3B C4B C5B C6B -3(5) . . . . ?
C6B C7B C8B C9B 1(6) . . . . ?
C1A C2A C3A C4A -2(7) . . . . ?
C1A C9A C8A C7A 3(6) . . . . ?
C9A C8A C7A C6A 0(6) . . . . ?
C7A C6A C5A C4A -4(6) . . . . ?
C9B C1B C2B C3B 1(5) . . . . ?
C1B C9B C8B C7B 0(6) . . . . ?
C8B C7B C6B C5B 2(6) . . . . ?
C8B C9B C1B C2B -3(5) . . . . ?
O6 C34 C35 C36 30(4) . . . . ?
C34 O6 C37 C36 34.6(18) . . . . ?
C35 C36 C37 O6 -19(3) . . . . ?
O7 C33 C32 C31 -29(4) . . . . ?
C37 O6 C34 C35 -42(2) . . . . ?
C37 C36 C35 C34 -6(4) . . . . ?
C33 O7 C30 C31 -33.4(15) . . . . ?
C33 C32 C31 C30 6(3) . . . . ?
C32 C31 C30 O7 16(2) . . . . ?
C30 O7 C33 C32 41(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4999(4)
2 0.5001(4)

