# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2_mo_mb159_0m
_database_code_depnum_ccdc_archive 'CCDC 2087233'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H41 O2 Y'
_chemical_formula_weight         474.50

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   14.0255(7)
_cell_length_b                   16.7687(9)
_cell_length_c                   21.8639(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5142.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    366
_cell_measurement_theta_min      2.113
_cell_measurement_theta_max      24.26

_exptl_crystal_description       column
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    2.285
_shelx_estimated_absorpt_T_min   0.522
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3210
_exptl_absorpt_correction_T_max  0.6670
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50993
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.110
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5260
_reflns_number_gt                3739
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+2.7941P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5260
_refine_ls_number_parameters     313
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.23704(16) 0.23849(16) 0.32237(10) 0.0348(6) Uani 1 1 d . . . . .
C2 C 0.23808(17) 0.15438(16) 0.31342(11) 0.0365(6) Uani 1 1 d . . . . .
C3 C 0.31148(18) 0.13701(15) 0.27137(11) 0.0366(6) Uani 1 1 d . . . . .
C4 C 0.35548(17) 0.20917(15) 0.25421(11) 0.0354(6) Uani 1 1 d . . . . .
C5 C 0.30874(17) 0.27208(15) 0.28501(11) 0.0347(6) Uani 1 1 d . . . . .
C6 C 0.1650(2) 0.28643(19) 0.35799(13) 0.0522(8) Uani 1 1 d . . . . .
H6A H 0.1981 0.3198 0.3881 0.078 Uiso 1 1 calc R U . . .
H6B H 0.1212 0.2502 0.3792 0.078 Uiso 1 1 calc R U . . .
H6C H 0.1289 0.3205 0.3299 0.078 Uiso 1 1 calc R U . . .
C7 C 0.1699(2) 0.09394(18) 0.33903(14) 0.0556(8) Uani 1 1 d . . . . .
H7A H 0.1340 0.0693 0.3055 0.083 Uiso 1 1 calc R U . . .
H7B H 0.1256 0.1203 0.3672 0.083 Uiso 1 1 calc R U . . .
H7C H 0.2056 0.0528 0.3611 0.083 Uiso 1 1 calc R U . . .
C8 C 0.3335(2) 0.05594(17) 0.24531(14) 0.0569(8) Uani 1 1 d . . . . .
H8A H 0.2905 0.0449 0.2110 0.085 Uiso 1 1 calc R U . . .
H8B H 0.3247 0.0153 0.2771 0.085 Uiso 1 1 calc R U . . .
H8C H 0.3996 0.0548 0.2309 0.085 Uiso 1 1 calc R U . . .
C9 C 0.4317(2) 0.2174(2) 0.20599(12) 0.0549(8) Uani 1 1 d . . . . .
H9A H 0.4885 0.1876 0.2186 0.082 Uiso 1 1 calc R U . . .
H9B H 0.4482 0.2738 0.2010 0.082 Uiso 1 1 calc R U . . .
H9C H 0.4081 0.1962 0.1671 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3171(2) 0.35980(16) 0.27141(14) 0.0509(8) Uani 1 1 d . . . . .
H10A H 0.2689 0.3749 0.2411 0.076 Uiso 1 1 calc R U . . .
H10B H 0.3808 0.3712 0.2552 0.076 Uiso 1 1 calc R U . . .
H10C H 0.3069 0.3903 0.3091 0.076 Uiso 1 1 calc R U . . .
C11 C 0.58152(16) 0.23741(16) 0.38370(11) 0.0364(6) Uani 1 1 d . . . . .
C12 C 0.53128(19) 0.30718(16) 0.36877(12) 0.0405(6) Uani 1 1 d . . . . .
C13 C 0.47076(18) 0.32607(15) 0.41846(12) 0.0391(6) Uani 1 1 d . . . . .
C14 C 0.48479(17) 0.26747(16) 0.46415(11) 0.0349(6) Uani 1 1 d . . . . .
C15 C 0.55312(17) 0.21252(15) 0.44261(11) 0.0336(6) Uani 1 1 d . . . . .
C16 C 0.6584(2) 0.1988(2) 0.34537(15) 0.0671(10) Uani 1 1 d . . . . .
H16A H 0.7191 0.2264 0.3522 0.101 Uiso 1 1 calc R U . . .
H16B H 0.6411 0.2023 0.3020 0.101 Uiso 1 1 calc R U . . .
H16C H 0.6649 0.1426 0.3571 0.101 Uiso 1 1 calc R U . . .
C17 C 0.5560(2) 0.3610(2) 0.31580(15) 0.0719(11) Uani 1 1 d . . . . .
H17A H 0.5084 0.4036 0.3126 0.108 Uiso 1 1 calc R U . . .
H17B H 0.5566 0.3299 0.2779 0.108 Uiso 1 1 calc R U . . .
H17C H 0.6192 0.3845 0.3225 0.108 Uiso 1 1 calc R U . . .
C18 C 0.4136(2) 0.40128(18) 0.42706(17) 0.0718(10) Uani 1 1 d . . . . .
H18A H 0.4448 0.4352 0.4576 0.108 Uiso 1 1 calc R U . . .
H18B H 0.3493 0.3876 0.4411 0.108 Uiso 1 1 calc R U . . .
H18C H 0.4095 0.4300 0.3881 0.108 Uiso 1 1 calc R U . . .
C19 C 0.4444(2) 0.2700(2) 0.52802(12) 0.0582(8) Uani 1 1 d . . . . .
H19A H 0.4365 0.2155 0.5434 0.087 Uiso 1 1 calc R U . . .
H19B H 0.3824 0.2969 0.5274 0.087 Uiso 1 1 calc R U . . .
H19C H 0.4882 0.2993 0.5548 0.087 Uiso 1 1 calc R U . . .
C20 C 0.5927(2) 0.14161(17) 0.47621(14) 0.0509(7) Uani 1 1 d . . . . .
H20A H 0.5801 0.0930 0.4526 0.076 Uiso 1 1 calc R U . . .
H20B H 0.5622 0.1374 0.5164 0.076 Uiso 1 1 calc R U . . .
H20C H 0.6617 0.1481 0.4815 0.076 Uiso 1 1 calc R U . . .
C23 C 0.3327(2) 0.05898(17) 0.47992(14) 0.0532(8) Uani 1 1 d . . . . .
H23A H 0.3993 0.0573 0.4948 0.064 Uiso 0.571(12) 1 calc R U P A 1
H23B H 0.3255 0.0180 0.4476 0.064 Uiso 0.571(12) 1 calc R U P A 1
H23C H 0.3960 0.0581 0.4999 0.064 Uiso 0.429(12) 1 calc R U P A 2
H23D H 0.3311 0.0176 0.4476 0.064 Uiso 0.429(12) 1 calc R U P A 2
C26 C 0.2324(2) 0.17228(16) 0.48717(12) 0.0466(7) Uani 1 1 d . . . . .
H26A H 0.1909 0.2029 0.4591 0.056 Uiso 0.571(12) 1 calc R U P A 1
H26B H 0.2548 0.2080 0.5202 0.056 Uiso 0.571(12) 1 calc R U P A 1
H26C H 0.1724 0.1653 0.4639 0.056 Uiso 0.429(12) 1 calc R U P A 2
H26D H 0.2428 0.2299 0.4945 0.056 Uiso 0.429(12) 1 calc R U P A 2
O1 O 0.31270(11) 0.13758(10) 0.45431(8) 0.0386(4) Uani 1 1 d . . . . .
Y1 Y 0.40254(2) 0.18852(2) 0.37039(2) 0.02805(8) Uani 1 1 d . . . . .
C21 C 0.5230(5) 0.0170(4) 0.3431(3) 0.0411(17) Uani 0.571(12) 1 d . U P A 1
H21 H 0.5697 0.0245 0.3121 0.049 Uiso 0.571(12) 1 calc R U P A 1
C22 C 0.5202(5) -0.0553(4) 0.3683(3) 0.0527(19) Uani 0.571(12) 1 d . U P A 1
H22A H 0.4751 -0.0666 0.3996 0.063 Uiso 0.571(12) 1 calc R U P A 1
H22B H 0.5632 -0.0955 0.3551 0.063 Uiso 0.571(12) 1 calc R U P A 1
O2 O 0.4691(16) 0.0796(14) 0.3557(8) 0.036(2) Uani 0.571(12) 1 d . . P A 1
C21A C 0.4854(8) -0.0030(6) 0.3676(5) 0.057(2) Uani 0.429(12) 1 d . U P A 2
H21A H 0.4439 -0.0400 0.3869 0.069 Uiso 0.429(12) 1 calc R U P A 2
C22A C 0.5576(9) -0.0331(8) 0.3463(6) 0.079(3) Uani 0.429(12) 1 d . U P A 2
H22C H 0.6033 -0.0007 0.3261 0.094 Uiso 0.429(12) 1 calc R U P A 2
H22D H 0.5678 -0.0889 0.3500 0.094 Uiso 0.429(12) 1 calc R U P A 2
O2A O 0.455(2) 0.0697(18) 0.3688(11) 0.040(4) Uani 0.429(12) 1 d . . P A 2
C24A C 0.262(5) 0.040(4) 0.535(3) 0.056(2) Uani 0.237(9) 1 d . . P B 1
H24A H 0.2896 0.0541 0.5749 0.067 Uiso 0.237(9) 1 calc R U P B 1
H24B H 0.2419 -0.0168 0.5348 0.067 Uiso 0.237(9) 1 calc R U P B 1
C25A C 0.1782(11) 0.0990(8) 0.5141(7) 0.048(5) Uani 0.237(9) 1 d . . P B 1
H25A H 0.1369 0.0739 0.4828 0.058 Uiso 0.237(9) 1 calc R U P B 1
H25B H 0.1386 0.1147 0.5496 0.058 Uiso 0.237(9) 1 calc R U P B 1
C24 C 0.2561(14) 0.0456(10) 0.5251(7) 0.056(2) Uani 0.763(9) 1 d . . P B 2
H24C H 0.2794 0.0128 0.5597 0.067 Uiso 0.763(9) 1 calc R U P B 2
H24D H 0.2010 0.0183 0.5061 0.067 Uiso 0.763(9) 1 calc R U P B 2
C25 C 0.2289(4) 0.1272(3) 0.5464(2) 0.0534(16) Uani 0.763(9) 1 d . . P B 2
H25C H 0.2753 0.1485 0.5764 0.064 Uiso 0.763(9) 1 calc R U P B 2
H25D H 0.1642 0.1279 0.5645 0.064 Uiso 0.763(9) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.413(3) . ?
C1 C2 1.424(4) . ?
C1 C6 1.508(3) . ?
C1 Y1 2.682(2) . ?
C2 C3 1.411(3) . ?
C2 C7 1.502(4) . ?
C2 Y1 2.683(2) . ?
C3 C4 1.409(3) . ?
C3 C8 1.506(4) . ?
C3 Y1 2.658(2) . ?
C4 C5 1.413(3) . ?
C4 C9 1.508(4) . ?
C4 Y1 2.647(2) . ?
C5 C10 1.505(4) . ?
C5 Y1 2.679(2) . ?
C11 C12 1.404(4) . ?
C11 C15 1.411(3) . ?
C11 C16 1.511(4) . ?
C11 Y1 2.657(2) . ?
C12 C13 1.415(4) . ?
C12 C17 1.509(4) . ?
C12 Y1 2.687(3) . ?
C13 C14 1.415(4) . ?
C13 C18 1.506(4) . ?
C13 Y1 2.709(2) . ?
C14 C15 1.410(3) . ?
C14 C19 1.507(3) . ?
C14 Y1 2.699(2) . ?
C15 C20 1.504(3) . ?
C15 Y1 2.668(2) . ?
C23 O1 1.459(3) . ?
C23 C24 1.477(19) . ?
C23 C24A 1.58(7) . ?
C26 O1 1.457(3) . ?
C26 C25 1.500(5) . ?
C26 C25A 1.560(12) . ?
O1 Y1 2.3841(16) . ?
Y1 O2 2.08(2) . ?
Y1 O2A 2.13(3) . ?
C21 O2 1.32(3) . ?
C21 C22 1.332(13) . ?
C21A C22A 1.22(2) . ?
C21A O2A 1.29(3) . ?
C24A C25A 1.61(6) . ?
C24 C25 1.494(19) . ?

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
C5 C1 C2 107.9(2) . . ?
C5 C1 C6 124.3(2) . . ?
C2 C1 C6 127.3(2) . . ?
C5 C1 Y1 74.62(13) . . ?
C2 C1 Y1 74.66(13) . . ?
C6 C1 Y1 122.97(16) . . ?
C3 C2 C1 107.6(2) . . ?
C3 C2 C7 124.6(2) . . ?
C1 C2 C7 127.6(2) . . ?
C3 C2 Y1 73.69(14) . . ?
C1 C2 Y1 74.56(13) . . ?
C7 C2 Y1 121.22(17) . . ?
C4 C3 C2 108.4(2) . . ?
C4 C3 C8 125.8(2) . . ?
C2 C3 C8 125.6(3) . . ?
C4 C3 Y1 74.19(14) . . ?
C2 C3 Y1 75.68(14) . . ?
C8 C3 Y1 120.20(17) . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 C9 125.1(2) . . ?
C5 C4 C9 126.4(2) . . ?
C3 C4 Y1 75.01(14) . . ?
C5 C4 Y1 75.87(14) . . ?
C9 C4 Y1 120.39(17) . . ?
C1 C5 C4 108.0(2) . . ?
C1 C5 C10 124.0(2) . . ?
C4 C5 C10 126.8(2) . . ?
C1 C5 Y1 74.83(13) . . ?
C4 C5 Y1 73.37(13) . . ?
C10 C5 Y1 127.63(17) . . ?
C12 C11 C15 108.5(2) . . ?
C12 C11 C16 125.9(3) . . ?
C15 C11 C16 125.5(3) . . ?
C12 C11 Y1 75.96(14) . . ?
C15 C11 Y1 75.05(13) . . ?
C16 C11 Y1 118.75(18) . . ?
C11 C12 C13 108.0(2) . . ?
C11 C12 C17 124.1(3) . . ?
C13 C12 C17 126.4(3) . . ?
C11 C12 Y1 73.57(14) . . ?
C13 C12 Y1 75.67(15) . . ?
C17 C12 Y1 127.43(18) . . ?
C12 C13 C14 107.6(2) . . ?
C12 C13 C18 127.1(3) . . ?
C14 C13 C18 124.6(3) . . ?
C12 C13 Y1 73.94(14) . . ?
C14 C13 Y1 74.44(14) . . ?
C18 C13 Y1 124.97(18) . . ?
C15 C14 C13 108.2(2) . . ?
C15 C14 C19 125.7(2) . . ?
C13 C14 C19 125.6(2) . . ?
C15 C14 Y1 73.53(13) . . ?
C13 C14 Y1 75.23(14) . . ?
C19 C14 Y1 123.85(17) . . ?
C14 C15 C11 107.7(2) . . ?
C14 C15 C20 127.2(2) . . ?
C11 C15 C20 125.1(2) . . ?
C14 C15 Y1 76.01(13) . . ?
C11 C15 Y1 74.21(13) . . ?
C20 C15 Y1 117.53(17) . . ?
O1 C23 C24 104.8(6) . . ?
O1 C23 C24A 111(2) . . ?
O1 C26 C25 104.4(2) . . ?
O1 C26 C25A 104.4(5) . . ?
C26 O1 C23 108.65(19) . . ?
C26 O1 Y1 130.16(14) . . ?
C23 O1 Y1 121.17(14) . . ?
O2 Y1 O1 92.4(4) . . ?
O2A Y1 O1 81.9(5) . . ?
O2 Y1 C4 94.5(5) . . ?
O2A Y1 C4 101.2(7) . . ?
O1 Y1 C4 130.81(7) . . ?
O2 Y1 C11 82.1(6) . . ?
O2A Y1 C11 87.9(8) . . ?
O1 Y1 C11 121.71(7) . . ?
C4 Y1 C11 107.48(8) . . ?
O2 Y1 C3 78.7(6) . . ?
O2A Y1 C3 81.3(9) . . ?
O1 Y1 C3 104.86(7) . . ?
C4 Y1 C3 30.81(8) . . ?
C11 Y1 C3 130.06(8) . . ?
O2 Y1 C15 82.4(7) . . ?
O2A Y1 C15 82.9(9) . . ?
O1 Y1 C15 90.97(7) . . ?
C4 Y1 C15 138.21(8) . . ?
C11 Y1 C15 30.74(7) . . ?
C3 Y1 C15 155.73(8) . . ?
O2 Y1 C5 124.9(6) . . ?
O2A Y1 C5 130.5(8) . . ?
O1 Y1 C5 117.65(7) . . ?
C4 Y1 C5 30.75(7) . . ?
C11 Y1 C5 112.27(8) . . ?
C3 Y1 C5 50.69(8) . . ?
C15 Y1 C5 136.24(8) . . ?
O2 Y1 C1 127.1(7) . . ?
O2A Y1 C1 125.9(9) . . ?
O1 Y1 C1 87.47(7) . . ?
C4 Y1 C1 50.78(7) . . ?
C11 Y1 C1 139.84(8) . . ?
C3 Y1 C1 50.71(7) . . ?
C15 Y1 C1 150.44(8) . . ?
C5 Y1 C1 30.55(7) . . ?
O2 Y1 C2 97.3(7) . . ?
O2A Y1 C2 95.2(9) . . ?
O1 Y1 C2 80.01(7) . . ?
C4 Y1 C2 50.81(8) . . ?
C11 Y1 C2 158.27(7) . . ?
C3 Y1 C2 30.62(8) . . ?
C15 Y1 C2 170.97(8) . . ?
C5 Y1 C2 50.66(8) . . ?
C1 Y1 C2 30.79(8) . . ?
O2 Y1 C12 110.3(6) . . ?
O2A Y1 C12 117.5(8) . . ?
O1 Y1 C12 129.09(7) . . ?
C4 Y1 C12 93.33(8) . . ?
C11 Y1 C12 30.46(8) . . ?
C3 Y1 C12 123.56(8) . . ?
C15 Y1 C12 50.51(7) . . ?
C5 Y1 C12 86.19(8) . . ?
C1 Y1 C12 110.18(8) . . ?
C2 Y1 C12 136.84(8) . . ?
O2 Y1 C14 110.9(6) . . ?
O2A Y1 C14 108.9(9) . . ?
O1 Y1 C14 79.46(7) . . ?
C4 Y1 C14 140.45(8) . . ?
C11 Y1 C14 50.33(7) . . ?
C3 Y1 C14 169.54(8) . . ?
C15 Y1 C14 30.47(7) . . ?
C5 Y1 C14 118.85(8) . . ?
C1 Y1 C14 120.93(8) . . ?
C2 Y1 C14 145.55(8) . . ?
C12 Y1 C14 50.18(8) . . ?
O2 C21 C22 128.2(9) . . ?
C21 O2 Y1 170.9(12) . . ?
C22A C21A O2A 132.1(17) . . ?
C21A O2A Y1 179(2) . . ?
C23 C24A C25A 97(3) . . ?
C26 C25A C24A 104(2) . . ?
C23 C24 C25 104.7(10) . . ?
C24 C25 C26 100.7(6) . . ?

_refine_diff_density_max         0.340
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.053


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_4_mo_vb1002_0m
_database_code_depnum_ccdc_archive 'CCDC 2087236'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H50 Al La O'
_chemical_formula_weight         568.57

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.808(16)
_cell_length_b                   8.677(7)
_cell_length_c                   19.029(16)
_cell_angle_alpha                90
_cell_angle_beta                 113.609(11)
_cell_angle_gamma                90
_cell_volume                     2845(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    241
_cell_measurement_theta_min      2.1345
_cell_measurement_theta_max      20.38

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    1.548
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus-tube
_diffrn_measurement_device_type  'Smart Apex II Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74846
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         30.148
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8405
_reflns_number_gt                6417
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8405
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0553
_refine_ls_wR_factor_gt          0.0521
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.935
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C1 C 0.22130(14) 0.4710(3) 0.49987(14) 0.0180(5) Uani 1 1 d . . . . .
C2 C 0.06152(14) 0.2729(3) 0.4468(2) 0.0461(8) Uani 1 1 d . . . . .
H2A H 0.0300 0.3597 0.4179 0.069 Uiso 1 1 calc R U . . .
H2B H 0.0674 0.2789 0.5003 0.069 Uiso 1 1 calc R U . . .
H2C H 0.0359 0.1759 0.4242 0.069 Uiso 1 1 calc R U . . .
C3 C 0.15934(15) 0.2872(3) 0.33669(13) 0.0341(6) Uani 1 1 d . . . . .
H3A H 0.1331 0.1944 0.3091 0.051 Uiso 1 1 calc R U . . .
H3B H 0.2120 0.2916 0.3381 0.051 Uiso 1 1 calc R U . . .
H3C H 0.1303 0.3786 0.3103 0.051 Uiso 1 1 calc R U . . .
C4 C 0.22521(14) 0.0927(3) 0.49595(14) 0.0193(5) Uani 1 1 d . . . . .
H4C H 0.2035(14) 0.049(3) 0.5319(15) 0.041(8) Uiso 1 1 d . . . . .
H4B H 0.2208(12) 0.018(3) 0.4552(13) 0.024(6) Uiso 1 1 d . . . . .
H4A H 0.2781(14) 0.114(3) 0.5247(14) 0.033(7) Uiso 1 1 d . . . . .
C5 C 0.36076(12) 0.8757(3) 0.45249(12) 0.0175(5) Uani 1 1 d . . . . .
C6 C 0.34836(12) 0.7160(3) 0.43747(12) 0.0178(4) Uani 1 1 d . . . . .
C7 C 0.39471(12) 0.6350(2) 0.50465(12) 0.0163(4) Uani 1 1 d . . . . .
C8 C 0.43690(11) 0.7442(2) 0.56045(12) 0.0155(5) Uani 1 1 d . . . . .
C9 C 0.41498(11) 0.8932(2) 0.52970(12) 0.0153(4) Uani 1 1 d . . . . .
C10 C 0.33282(13) 1.0039(3) 0.39548(13) 0.0254(5) Uani 1 1 d . . . . .
H10A H 0.3719 1.0259 0.3749 0.038 Uiso 1 1 calc R U . . .
H10B H 0.3242 1.0962 0.4206 0.038 Uiso 1 1 calc R U . . .
H10C H 0.2841 0.9735 0.3535 0.038 Uiso 1 1 calc R U . . .
C11 C 0.30366(13) 0.6422(3) 0.36078(13) 0.0275(6) Uani 1 1 d . . . . .
H11A H 0.2779 0.7223 0.3227 0.041 Uiso 1 1 calc R U . . .
H11B H 0.2646 0.5722 0.3648 0.041 Uiso 1 1 calc R U . . .
H11C H 0.3394 0.5840 0.3449 0.041 Uiso 1 1 calc R U . . .
C12 C 0.40569(13) 0.4632(2) 0.51249(14) 0.0231(5) Uani 1 1 d . . . . .
H12A H 0.3641 0.4122 0.4697 0.035 Uiso 1 1 calc R U . . .
H12B H 0.4041 0.4297 0.5610 0.035 Uiso 1 1 calc R U . . .
H12C H 0.4560 0.4359 0.5119 0.035 Uiso 1 1 calc R U . . .
C13 C 0.50523(12) 0.7030(3) 0.63253(13) 0.0222(5) Uani 1 1 d . . . . .
H13A H 0.4897 0.6249 0.6609 0.033 Uiso 1 1 calc R U . . .
H13B H 0.5237 0.7952 0.6644 0.033 Uiso 1 1 calc R U . . .
H13C H 0.5469 0.6620 0.6194 0.033 Uiso 1 1 calc R U . . .
C14 C 0.44938(12) 1.0428(2) 0.56676(13) 0.0205(5) Uani 1 1 d . . . . .
H14A H 0.4878 1.0773 0.5474 0.031 Uiso 1 1 calc R U . . .
H14B H 0.4746 1.0288 0.6225 0.031 Uiso 1 1 calc R U . . .
H14C H 0.4083 1.1203 0.5547 0.031 Uiso 1 1 calc R U . . .
C15 C 0.29303(12) 0.9235(2) 0.68144(11) 0.0152(4) Uani 1 1 d . . . . .
C16 C 0.35146(12) 0.8097(2) 0.70437(11) 0.0147(4) Uani 1 1 d . . . . .
C17 C 0.31478(12) 0.6635(2) 0.69050(11) 0.0143(4) Uani 1 1 d . . . . .
C18 C 0.23367(12) 0.6880(2) 0.66154(12) 0.0153(5) Uani 1 1 d . . . . .
C19 C 0.22047(12) 0.8486(3) 0.65578(12) 0.0161(4) Uani 1 1 d . . . . .
C20 C 0.30653(13) 1.0930(2) 0.69515(13) 0.0220(5) Uani 1 1 d . . . . .
H20A H 0.3545 1.1220 0.6898 0.033 Uiso 1 1 calc R U . . .
H20B H 0.3112 1.1179 0.7470 0.033 Uiso 1 1 calc R U . . .
H20C H 0.2628 1.1498 0.6576 0.033 Uiso 1 1 calc R U . . .
C21 C 0.43565(12) 0.8394(3) 0.75180(12) 0.0224(5) Uani 1 1 d . . . . .
H21A H 0.4655 0.7456 0.7540 0.034 Uiso 1 1 calc R U . . .
H21B H 0.4425 0.8690 0.8038 0.034 Uiso 1 1 calc R U . . .
H21C H 0.4540 0.9229 0.7286 0.034 Uiso 1 1 calc R U . . .
C22 C 0.35566(12) 0.5109(2) 0.71078(13) 0.0205(5) Uani 1 1 d . . . . .
H22A H 0.3187 0.4310 0.7105 0.031 Uiso 1 1 calc R U . . .
H22B H 0.3977 0.5172 0.7620 0.031 Uiso 1 1 calc R U . . .
H22C H 0.3772 0.4850 0.6731 0.031 Uiso 1 1 calc R U . . .
C23 C 0.17346(13) 0.5658(3) 0.65080(13) 0.0227(5) Uani 1 1 d . . . . .
H23A H 0.1240 0.5979 0.6105 0.034 Uiso 1 1 calc R U . . .
H23B H 0.1670 0.5510 0.6990 0.034 Uiso 1 1 calc R U . . .
H23C H 0.1902 0.4687 0.6359 0.034 Uiso 1 1 calc R U . . .
C24 C 0.14414(12) 0.9281(3) 0.63835(13) 0.0241(5) Uani 1 1 d . . . . .
H24A H 0.1403 1.0191 0.6065 0.036 Uiso 1 1 calc R U . . .
H24B H 0.1409 0.9598 0.6864 0.036 Uiso 1 1 calc R U . . .
H24C H 0.1015 0.8571 0.6108 0.036 Uiso 1 1 calc R U . . .
C25 C 0.06883(13) 0.7782(3) 0.43966(15) 0.0340(6) Uani 1 1 d . . . . .
H25A H 0.0595 0.8774 0.4602 0.041 Uiso 1 1 calc R U . . .
H25B H 0.0692 0.6947 0.4752 0.041 Uiso 1 1 calc R U . . .
C26 C 0.00726(15) 0.7494(3) 0.36106(16) 0.0449(8) Uani 1 1 d . . . . .
H26A H -0.0423 0.7993 0.3546 0.054 Uiso 1 1 calc R U . . .
H26B H -0.0016 0.6376 0.3507 0.054 Uiso 1 1 calc R U . . .
C27 C 0.04141(17) 0.8217(5) 0.30986(18) 0.0691(11) Uani 1 1 d . . . . .
H27A H 0.0197 0.7748 0.2581 0.083 Uiso 1 1 calc R U . . .
H27B H 0.0316 0.9342 0.3051 0.083 Uiso 1 1 calc R U . . .
C28 C 0.12480(15) 0.7886(4) 0.34953(15) 0.0438(7) Uani 1 1 d . . . . .
H28A H 0.1375 0.6891 0.3319 0.053 Uiso 1 1 calc R U . . .
H28B H 0.1558 0.8708 0.3391 0.053 Uiso 1 1 calc R U . . .
H1A H 0.2417(12) 0.517(3) 0.4678(13) 0.024(7) Uiso 1 1 d . . . . .
H1B H 0.2602(14) 0.444(3) 0.5483(15) 0.038(8) Uiso 1 1 d . . . . .
H1C H 0.1876(13) 0.534(3) 0.5116(14) 0.032(7) Uiso 1 1 d . . . . .
O1 O 0.14148(9) 0.78216(19) 0.43074(9) 0.0270(4) Uani 1 1 d . . . . .
Al1 Al 0.16474(4) 0.28113(8) 0.44287(4) 0.01955(14) Uani 1 1 d . . . . .
La1 La 0.28180(2) 0.78094(2) 0.54409(2) 0.01111(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Al1 2.025(3) . ?
C1 La1 2.910(3) . ?
C1 H1A 0.93(2) . ?
C1 H1B 0.95(3) . ?
C1 H1C 0.93(2) . ?
C2 Al1 1.974(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Al1 1.983(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Al1 2.016(3) . ?
C4 H4C 1.00(2) . ?
C4 H4B 0.99(2) . ?
C4 H4A 0.94(2) . ?
C5 C6 1.415(3) . ?
C5 C9 1.422(3) . ?
C5 C10 1.494(3) . ?
C5 La1 2.827(3) . ?
C6 C7 1.413(3) . ?
C6 C11 1.505(3) . ?
C6 La1 2.835(3) . ?
C7 C8 1.407(3) . ?
C7 C12 1.503(3) . ?
C7 La1 2.820(3) . ?
C8 C9 1.411(3) . ?
C8 C13 1.500(3) . ?
C8 La1 2.825(3) . ?
C9 C14 1.495(3) . ?
C9 La1 2.802(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.410(3) . ?
C15 C19 1.411(3) . ?
C15 C20 1.497(3) . ?
C15 La1 2.822(3) . ?
C16 C17 1.418(3) . ?
C16 C21 1.498(3) . ?
C16 La1 2.807(3) . ?
C17 C18 1.415(3) . ?
C17 C22 1.502(3) . ?
C17 La1 2.793(3) . ?
C18 C19 1.412(3) . ?
C18 C23 1.505(3) . ?
C18 La1 2.843(3) . ?
C19 C24 1.505(3) . ?
C19 La1 2.856(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O1 1.443(3) . ?
C25 C26 1.501(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.503(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.471(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O1 1.450(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O1 La1 2.657(2) . ?
La1 H1A 2.65(2) . ?

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
Al1 C1 La1 165.41(12) . . ?
Al1 C1 H1A 105.4(14) . . ?
La1 C1 H1A 64.9(14) . . ?
Al1 C1 H1B 110.6(16) . . ?
La1 C1 H1B 83.7(16) . . ?
H1A C1 H1B 113(2) . . ?
Al1 C1 H1C 110.0(15) . . ?
La1 C1 H1C 67.4(15) . . ?
H1A C1 H1C 114(2) . . ?
H1B C1 H1C 104(2) . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Al1 C3 H3A 109.5 . . ?
Al1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Al1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Al1 C4 La1 166.12(12) . 1_545 ?
Al1 C4 H4C 110.2(14) . . ?
La1 C4 H4C 68.5(14) 1_545 . ?
Al1 C4 H4B 106.5(13) . . ?
La1 C4 H4B 62.9(13) 1_545 . ?
H4C C4 H4B 111.2(19) . . ?
Al1 C4 H4A 112.4(15) . . ?
La1 C4 H4A 80.5(15) 1_545 . ?
H4C C4 H4A 108(2) . . ?
H4B C4 H4A 108.9(19) . . ?
C6 C5 C9 107.80(19) . . ?
C6 C5 C10 126.9(2) . . ?
C9 C5 C10 124.7(2) . . ?
C6 C5 La1 75.82(12) . . ?
C9 C5 La1 74.37(13) . . ?
C10 C5 La1 123.04(14) . . ?
C7 C6 C5 108.22(19) . . ?
C7 C6 C11 124.6(2) . . ?
C5 C6 C11 126.6(2) . . ?
C7 C6 La1 74.97(13) . . ?
C5 C6 La1 75.24(12) . . ?
C11 C6 La1 122.92(15) . . ?
C8 C7 C6 107.7(2) . . ?
C8 C7 C12 125.4(2) . . ?
C6 C7 C12 126.4(2) . . ?
C8 C7 La1 75.75(13) . . ?
C6 C7 La1 76.09(13) . . ?
C12 C7 La1 120.46(13) . . ?
C7 C8 C9 108.76(19) . . ?
C7 C8 C13 123.2(2) . . ?
C9 C8 C13 126.79(19) . . ?
C7 C8 La1 75.37(12) . . ?
C9 C8 La1 74.55(11) . . ?
C13 C8 La1 126.63(14) . . ?
C8 C9 C5 107.45(19) . . ?
C8 C9 C14 126.9(2) . . ?
C5 C9 C14 125.2(2) . . ?
C8 C9 La1 76.41(12) . . ?
C5 C9 La1 76.37(12) . . ?
C14 C9 La1 119.39(14) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C19 108.1(2) . . ?
C16 C15 C20 125.2(2) . . ?
C19 C15 C20 125.86(19) . . ?
C16 C15 La1 74.92(12) . . ?
C19 C15 La1 76.95(12) . . ?
C20 C15 La1 122.44(14) . . ?
C15 C16 C17 107.94(19) . . ?
C15 C16 C21 124.8(2) . . ?
C17 C16 C21 125.73(19) . . ?
C15 C16 La1 76.07(12) . . ?
C17 C16 La1 74.78(11) . . ?
C21 C16 La1 126.21(14) . . ?
C18 C17 C16 107.84(18) . . ?
C18 C17 C22 126.4(2) . . ?
C16 C17 C22 125.48(19) . . ?
C18 C17 La1 77.45(12) . . ?
C16 C17 La1 75.90(11) . . ?
C22 C17 La1 117.67(13) . . ?
C19 C18 C17 107.88(18) . . ?
C19 C18 C23 125.87(19) . . ?
C17 C18 C23 125.6(2) . . ?
C19 C18 La1 76.14(11) . . ?
C17 C18 La1 73.48(12) . . ?
C23 C18 La1 123.52(14) . . ?
C15 C19 C18 108.20(18) . . ?
C15 C19 C24 124.8(2) . . ?
C18 C19 C24 126.29(19) . . ?
C15 C19 La1 74.28(12) . . ?
C18 C19 La1 75.18(12) . . ?
C24 C19 La1 124.34(14) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 C26 106.0(2) . . ?
O1 C25 H25A 110.5 . . ?
C26 C25 H25A 110.5 . . ?
O1 C25 H25B 110.5 . . ?
C26 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C25 C26 C27 102.5(2) . . ?
C25 C26 H26A 111.3 . . ?
C27 C26 H26A 111.3 . . ?
C25 C26 H26B 111.3 . . ?
C27 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
C28 C27 C26 103.3(3) . . ?
C28 C27 H27A 111.1 . . ?
C26 C27 H27A 111.1 . . ?
C28 C27 H27B 111.1 . . ?
C26 C27 H27B 111.1 . . ?
H27A C27 H27B 109.1 . . ?
O1 C28 C27 106.6(2) . . ?
O1 C28 H28A 110.4 . . ?
C27 C28 H28A 110.4 . . ?
O1 C28 H28B 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C25 O1 C28 108.39(18) . . ?
C25 O1 La1 125.72(15) . . ?
C28 O1 La1 125.88(14) . . ?
C2 Al1 C3 112.95(13) . . ?
C2 Al1 C4 108.51(12) . . ?
C3 Al1 C4 108.69(11) . . ?
C2 Al1 C1 108.84(12) . . ?
C3 Al1 C1 109.02(11) . . ?
C4 Al1 C1 108.75(11) . . ?
O1 La1 C17 124.26(6) . . ?
O1 La1 C9 123.76(8) . . ?
C17 La1 C9 111.98(7) . . ?
O1 La1 C16 139.58(6) . . ?
C17 La1 C16 29.33(7) . . ?
C9 La1 C16 91.64(7) . . ?
O1 La1 C7 113.25(8) . . ?
C17 La1 C7 102.21(7) . . ?
C9 La1 C7 48.10(8) . . ?
C16 La1 C7 104.80(7) . . ?
O1 La1 C15 115.58(7) . . ?
C17 La1 C15 48.06(8) . . ?
C9 La1 C15 101.53(7) . . ?
C16 La1 C15 29.01(6) . . ?
C7 La1 C15 131.16(6) . . ?
O1 La1 C8 137.40(7) . . ?
C17 La1 C8 92.40(6) . . ?
C9 La1 C8 29.04(7) . . ?
C16 La1 C8 83.01(7) . . ?
C7 La1 C8 28.87(6) . . ?
C15 La1 C8 104.85(6) . . ?
O1 La1 C5 95.43(9) . . ?
C17 La1 C5 139.41(7) . . ?
C9 La1 C5 29.26(6) . . ?
C16 La1 C5 120.80(8) . . ?
C7 La1 C5 47.86(7) . . ?
C15 La1 C5 125.49(7) . . ?
C8 La1 C5 47.67(7) . . ?
O1 La1 C6 89.98(9) . . ?
C17 La1 C6 131.01(7) . . ?
C9 La1 C6 47.99(7) . . ?
C16 La1 C6 130.36(8) . . ?
C7 La1 C6 28.94(6) . . ?
C15 La1 C6 149.23(7) . . ?
C8 La1 C6 47.46(7) . . ?
C5 La1 C6 28.94(7) . . ?
O1 La1 C18 96.54(8) . . ?
C17 La1 C18 29.07(6) . . ?
C9 La1 C18 138.94(6) . . ?
C16 La1 C18 47.80(7) . . ?
C7 La1 C18 126.33(7) . . ?
C15 La1 C18 47.59(7) . . ?
C8 La1 C18 121.41(6) . . ?
C5 La1 C18 168.03(6) . . ?
C6 La1 C18 151.30(7) . . ?
O1 La1 C19 92.14(9) . . ?
C17 La1 C19 47.71(7) . . ?
C9 La1 C19 130.14(7) . . ?
C16 La1 C19 47.55(8) . . ?
C7 La1 C19 149.53(6) . . ?
C15 La1 C19 28.76(6) . . ?
C8 La1 C19 130.40(6) . . ?
C5 La1 C19 150.18(7) . . ?
C6 La1 C19 177.84(6) . . ?
C18 La1 C19 28.68(7) . . ?
O1 La1 C1 67.83(6) . . ?
C17 La1 C1 81.73(8) . . ?
C9 La1 C1 123.68(7) . . ?
C16 La1 C1 110.78(7) . . ?
C7 La1 C1 75.93(8) . . ?
C15 La1 C1 123.26(7) . . ?
C8 La1 C1 101.22(7) . . ?
C5 La1 C1 109.36(7) . . ?
C6 La1 C1 80.97(7) . . ?
C18 La1 C1 75.79(7) . . ?
C19 La1 C1 100.22(7) . . ?
O1 La1 H1A 65.6(5) . . ?
C17 La1 H1A 97.6(5) . . ?
C9 La1 H1A 108.4(5) . . ?
C16 La1 H1A 125.3(5) . . ?
C7 La1 H1A 63.0(5) . . ?
C15 La1 H1A 141.7(5) . . ?
C8 La1 H1A 91.0(5) . . ?
C5 La1 H1A 91.0(5) . . ?
C6 La1 H1A 63.1(5) . . ?
C18 La1 H1A 94.3(5) . . ?
C19 La1 H1A 118.3(5) . . ?
C1 La1 H1A 18.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C5 C6 C7 -0.2(2) . . . . ?
C10 C5 C6 C7 170.76(19) . . . . ?
La1 C5 C6 C7 -68.34(16) . . . . ?
C9 C5 C6 C11 -171.61(19) . . . . ?
C10 C5 C6 C11 -0.6(3) . . . . ?
La1 C5 C6 C11 120.3(2) . . . . ?
C9 C5 C6 La1 68.10(15) . . . . ?
C10 C5 C6 La1 -120.9(2) . . . . ?
C5 C6 C7 C8 -1.3(2) . . . . ?
C11 C6 C7 C8 170.31(19) . . . . ?
La1 C6 C7 C8 -69.80(15) . . . . ?
C5 C6 C7 C12 -173.69(19) . . . . ?
C11 C6 C7 C12 -2.1(3) . . . . ?
La1 C6 C7 C12 117.8(2) . . . . ?
C5 C6 C7 La1 68.52(15) . . . . ?
C11 C6 C7 La1 -119.9(2) . . . . ?
C6 C7 C8 C9 2.3(2) . . . . ?
C12 C7 C8 C9 174.84(18) . . . . ?
La1 C7 C8 C9 -67.70(15) . . . . ?
C6 C7 C8 C13 -165.50(19) . . . . ?
C12 C7 C8 C13 7.0(3) . . . . ?
La1 C7 C8 C13 124.5(2) . . . . ?
C6 C7 C8 La1 70.03(14) . . . . ?
C12 C7 C8 La1 -117.5(2) . . . . ?
C7 C8 C9 C5 -2.5(2) . . . . ?
C13 C8 C9 C5 164.8(2) . . . . ?
La1 C8 C9 C5 -70.72(14) . . . . ?
C7 C8 C9 C14 -175.01(19) . . . . ?
C13 C8 C9 C14 -7.7(3) . . . . ?
La1 C8 C9 C14 116.7(2) . . . . ?
C7 C8 C9 La1 68.25(15) . . . . ?
C13 C8 C9 La1 -124.5(2) . . . . ?
C6 C5 C9 C8 1.7(2) . . . . ?
C10 C5 C9 C8 -169.60(19) . . . . ?
La1 C5 C9 C8 70.75(14) . . . . ?
C6 C5 C9 C14 174.36(19) . . . . ?
C10 C5 C9 C14 3.1(3) . . . . ?
La1 C5 C9 C14 -116.5(2) . . . . ?
C6 C5 C9 La1 -69.09(14) . . . . ?
C10 C5 C9 La1 119.7(2) . . . . ?
C19 C15 C16 C17 1.9(2) . . . . ?
C20 C15 C16 C17 172.06(19) . . . . ?
La1 C15 C16 C17 -68.61(14) . . . . ?
C19 C15 C16 C21 -164.83(19) . . . . ?
C20 C15 C16 C21 5.3(3) . . . . ?
La1 C15 C16 C21 124.7(2) . . . . ?
C19 C15 C16 La1 70.49(14) . . . . ?
C20 C15 C16 La1 -119.3(2) . . . . ?
C15 C16 C17 C18 -2.1(2) . . . . ?
C21 C16 C17 C18 164.5(2) . . . . ?
La1 C16 C17 C18 -71.57(14) . . . . ?
C15 C16 C17 C22 -176.37(19) . . . . ?
C21 C16 C17 C22 -9.8(3) . . . . ?
La1 C16 C17 C22 114.13(19) . . . . ?
C15 C16 C17 La1 69.49(14) . . . . ?
C21 C16 C17 La1 -124.0(2) . . . . ?
C16 C17 C18 C19 1.5(2) . . . . ?
C22 C17 C18 C19 175.72(19) . . . . ?
La1 C17 C18 C19 -69.01(14) . . . . ?
C16 C17 C18 C23 -169.76(19) . . . . ?
C22 C17 C18 C23 4.5(3) . . . . ?
La1 C17 C18 C23 119.7(2) . . . . ?
C16 C17 C18 La1 70.50(14) . . . . ?
C22 C17 C18 La1 -115.3(2) . . . . ?
C16 C15 C19 C18 -1.0(2) . . . . ?
C20 C15 C19 C18 -171.06(19) . . . . ?
La1 C15 C19 C18 68.15(15) . . . . ?
C16 C15 C19 C24 169.70(19) . . . . ?
C20 C15 C19 C24 -0.4(3) . . . . ?
La1 C15 C19 C24 -121.2(2) . . . . ?
C16 C15 C19 La1 -69.10(14) . . . . ?
C20 C15 C19 La1 120.8(2) . . . . ?
C17 C18 C19 C15 -0.3(2) . . . . ?
C23 C18 C19 C15 170.88(19) . . . . ?
La1 C18 C19 C15 -67.55(15) . . . . ?
C17 C18 C19 C24 -170.8(2) . . . . ?
C23 C18 C19 C24 0.4(3) . . . . ?
La1 C18 C19 C24 122.0(2) . . . . ?
C17 C18 C19 La1 67.21(15) . . . . ?
C23 C18 C19 La1 -121.6(2) . . . . ?
O1 C25 C26 C27 -29.5(3) . . . . ?
C25 C26 C27 C28 36.1(3) . . . . ?
C26 C27 C28 O1 -30.1(3) . . . . ?
C26 C25 O1 C28 11.5(3) . . . . ?
C26 C25 O1 La1 -169.15(15) . . . . ?
C27 C28 O1 C25 11.8(3) . . . . ?
C27 C28 O1 La1 -167.6(2) . . . . ?

_refine_diff_density_max         1.387
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.096


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_5_mo_mb397_0ma
_database_code_depnum_ccdc_archive 'CCDC 2087234'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H46 Al La O'
_chemical_formula_weight         552.53

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
'x-1/2, y, -z-1/2'

_cell_length_a                   16.6514(15)
_cell_length_b                   15.0366(13)
_cell_length_c                   11.0355(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2763.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    136(2)
_cell_measurement_reflns_used    508
_cell_measurement_theta_min      2.434
_cell_measurement_theta_max      30.07

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    1.593
_shelx_estimated_absorpt_T_min   0.580
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6033
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      136(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27308
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.214
_diffrn_reflns_theta_max         28.764
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3714
_reflns_number_gt                3364
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'POV-Ray v. 3.6/ORTEP3'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+1.3939P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3714
_refine_ls_number_parameters     277
_refine_ls_number_restraints     940
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
C1_2 C 0.4140(4) 0.4342(3) 0.2846(4) 0.0303(10) Uani 0.467(3) 1 d D U P A 2
C2_2 C 0.4956(3) 0.4179(3) 0.3061(5) 0.0339(10) Uani 0.467(3) 1 d D U P A 2
C3_2 C 0.5030(3) 0.3820(3) 0.4230(5) 0.0322(10) Uani 0.467(3) 1 d D U P A 2
C4_2 C 0.4261(3) 0.3747(3) 0.4739(4) 0.0273(9) Uani 0.467(3) 1 d D U P A 2
C5_2 C 0.3704(3) 0.4069(3) 0.3879(5) 0.0257(9) Uani 0.467(3) 1 d D U P A 2
C6_2 C 0.2818(3) 0.4174(4) 0.4132(6) 0.0554(16) Uani 0.467(3) 1 d D U P A 2
H6A_2 H 0.2617 0.3641 0.4543 0.083 Uiso 0.467(3) 1 calc R U P A 2
H6B_2 H 0.2529 0.4256 0.3367 0.083 Uiso 0.467(3) 1 calc R U P A 2
H6C_2 H 0.2732 0.4695 0.4652 0.083 Uiso 0.467(3) 1 calc R U P A 2
C7_2 C 0.4055(5) 0.3518(4) 0.6030(5) 0.0648(18) Uani 0.467(3) 1 d D U P A 2
H7A_2 H 0.3801 0.4031 0.6420 0.097 Uiso 0.467(3) 1 calc R U P A 2
H7B_2 H 0.4546 0.3360 0.6470 0.097 Uiso 0.467(3) 1 calc R U P A 2
H7C_2 H 0.3683 0.3012 0.6041 0.097 Uiso 0.467(3) 1 calc R U P A 2
C8_2 C 0.5820(4) 0.3649(4) 0.4882(8) 0.069(2) Uani 0.467(3) 1 d D U P A 2
H8A_2 H 0.5891 0.3008 0.4999 0.103 Uiso 0.467(3) 1 calc R U P A 2
H8B_2 H 0.5813 0.3946 0.5672 0.103 Uiso 0.467(3) 1 calc R U P A 2
H8C_2 H 0.6264 0.3883 0.4395 0.103 Uiso 0.467(3) 1 calc R U P A 2
C9_2 C 0.5637(4) 0.4432(5) 0.2228(7) 0.072(2) Uani 0.467(3) 1 d D U P A 2
H9A_2 H 0.5966 0.3906 0.2058 0.109 Uiso 0.467(3) 1 calc R U P A 2
H9B_2 H 0.5968 0.4889 0.2617 0.109 Uiso 0.467(3) 1 calc R U P A 2
H9C_2 H 0.5418 0.4666 0.1467 0.109 Uiso 0.467(3) 1 calc R U P A 2
C10_2 C 0.3777(5) 0.4828(4) 0.1790(5) 0.0598(18) Uani 0.467(3) 1 d D U P A 2
H10A_2 H 0.3251 0.4571 0.1601 0.090 Uiso 0.467(3) 1 calc R U P A 2
H10B_2 H 0.4130 0.4773 0.1084 0.090 Uiso 0.467(3) 1 calc R U P A 2
H10C_2 H 0.3712 0.5458 0.1998 0.090 Uiso 0.467(3) 1 calc R U P A 2
C1_1 C 0.3805(3) 0.3964(3) 0.4332(4) 0.0258(8) Uani 0.533(3) 1 d D U P A 1
C2_1 C 0.4616(3) 0.3793(3) 0.4663(4) 0.0256(8) Uani 0.533(3) 1 d D U P A 1
C3_1 C 0.5106(2) 0.4037(3) 0.3678(5) 0.0254(8) Uani 0.533(3) 1 d D U P A 1
C4_1 C 0.4610(3) 0.4364(3) 0.2741(3) 0.0266(8) Uani 0.533(3) 1 d D U P A 1
C5_1 C 0.3809(3) 0.4319(3) 0.3147(4) 0.0260(8) Uani 0.533(3) 1 d D U P A 1
C6_1 C 0.3096(3) 0.4719(4) 0.2484(5) 0.0493(13) Uani 0.533(3) 1 d D U P A 1
H6A_1 H 0.3087 0.4501 0.1648 0.074 Uiso 0.533(3) 1 calc R U P A 1
H6B_1 H 0.3144 0.5369 0.2482 0.074 Uiso 0.533(3) 1 calc R U P A 1
H6C_1 H 0.2598 0.4547 0.2895 0.074 Uiso 0.533(3) 1 calc R U P A 1
C7_1 C 0.4876(4) 0.4774(3) 0.1564(4) 0.0506(13) Uani 0.533(3) 1 d D U P A 1
H7A_1 H 0.4767 0.4360 0.0898 0.076 Uiso 0.533(3) 1 calc R U P A 1
H7B_1 H 0.5453 0.4899 0.1599 0.076 Uiso 0.533(3) 1 calc R U P A 1
H7C_1 H 0.4582 0.5329 0.1428 0.076 Uiso 0.533(3) 1 calc R U P A 1
C8_1 C 0.6005(3) 0.4014(4) 0.3694(6) 0.0536(14) Uani 0.533(3) 1 d D U P A 1
H8A_1 H 0.6211 0.4167 0.2889 0.080 Uiso 0.533(3) 1 calc R U P A 1
H8B_1 H 0.6187 0.3416 0.3915 0.080 Uiso 0.533(3) 1 calc R U P A 1
H8C_1 H 0.6205 0.4444 0.4290 0.080 Uiso 0.533(3) 1 calc R U P A 1
C9_1 C 0.4906(4) 0.3573(3) 0.5913(4) 0.0506(13) Uani 0.533(3) 1 d D U P A 1
H9A_1 H 0.5347 0.3143 0.5862 0.076 Uiso 0.533(3) 1 calc R U P A 1
H9B_1 H 0.4464 0.3317 0.6385 0.076 Uiso 0.533(3) 1 calc R U P A 1
H9C_1 H 0.5097 0.4116 0.6311 0.076 Uiso 0.533(3) 1 calc R U P A 1
C10_1 C 0.3065(3) 0.3861(3) 0.5108(5) 0.0490(12) Uani 0.533(3) 1 d D U P A 1
H10A_1 H 0.2674 0.3483 0.4690 0.074 Uiso 0.533(3) 1 calc R U P A 1
H10B_1 H 0.2827 0.4447 0.5257 0.074 Uiso 0.533(3) 1 calc R U P A 1
H10C_1 H 0.3212 0.3587 0.5883 0.074 Uiso 0.533(3) 1 calc R U P A 1
C11 C 0.5994(3) 0.2235(3) 0.0711(4) 0.0398(12) Uani 0.5 1 d . U P . .
H11A H 0.636(2) 0.2500 0.117(3) 0.048 Uiso 1 2 d DS U P . .
H11B H 0.605(3) 0.156(4) 0.070(5) 0.048 Uiso 0.5 1 d . U P . .
C12 C 0.6003(2) 0.2500 -0.0580(3) 0.0476(9) Uani 1 2 d DS TU P . .
H12A H 0.6314 0.2070 -0.1070 0.057 Uiso 0.5 1 calc R U P . .
H12B H 0.6241 0.3099 -0.0679 0.057 Uiso 0.5 1 calc R U P . .
C13 C 0.5126(2) 0.2500 -0.0953(3) 0.0418(8) Uani 1 2 d S TU P . .
H13A H 0.5033 0.2919 -0.1631 0.050 Uiso 0.5 1 calc R U P . .
H13B H 0.4953 0.1898 -0.1206 0.050 Uiso 0.5 1 calc R U P . .
C14 C 0.4679(3) 0.2794(3) 0.0170(4) 0.0340(10) Uani 0.5 1 d . U P A .
H14 H 0.4713 0.3458 0.0175 0.041 Uiso 0.5 1 calc R U P . .
C15 C 0.3282(5) 0.3667(7) -0.0739(8) 0.0529(19) Uani 0.533(3) 1 d . U P A 1
H15A H 0.2707 0.3804 -0.0732 0.079 Uiso 0.533(3) 1 calc R U P A 1
H15B H 0.3475 0.3652 -0.1578 0.079 Uiso 0.533(3) 1 calc R U P A 1
H15C H 0.3574 0.4125 -0.0288 0.079 Uiso 0.533(3) 1 calc R U P A 1
C15A C 0.3026(6) 0.3467(7) -0.0989(10) 0.054(2) Uani 0.467(3) 1 d . U P A 2
H15D H 0.2466 0.3337 -0.1194 0.080 Uiso 0.467(3) 1 calc R U P A 2
H15E H 0.3343 0.3517 -0.1734 0.080 Uiso 0.467(3) 1 calc R U P A 2
H15F H 0.3054 0.4030 -0.0541 0.080 Uiso 0.467(3) 1 calc R U P A 2
C16 C 0.28524(19) 0.2500 0.1636(3) 0.0328(6) Uani 1 2 d S TU P A .
H16A H 0.233(2) 0.2500 0.122(3) 0.049 Uiso 1 2 d S U P . .
H16C H 0.2859(17) 0.1957(19) 0.212(2) 0.049 Uiso 1 1 d . U . . .
O1 O 0.51836(13) 0.2500 0.11521(18) 0.0383(5) Uani 1 2 d S TU P . .
Al1 Al 0.34625(6) 0.2500 0.00240(8) 0.0331(2) Uani 1 2 d S TU P . .
La1 La 0.42848(2) 0.2500 0.28816(2) 0.02017(6) Uani 1 2 d S TU P A .


_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
C1_2 C2_2 1.401(7) . ?
C1_2 C5_2 1.413(6) . ?
C1_2 C10_2 1.502(7) . ?
C1_2 La1 2.781(5) . ?
C2_2 C3_2 1.404(7) . ?
C2_2 C9_2 1.507(7) . ?
C2_2 La1 2.768(4) . ?
C3_2 C4_2 1.402(6) . ?
C3_2 C8_2 1.521(6) . ?
C3_2 La1 2.773(4) . ?
C4_2 C5_2 1.413(6) . ?
C4_2 C7_2 1.506(7) . ?
C4_2 La1 2.778(5) . ?
C5_2 C6_2 1.511(6) . ?
C5_2 La1 2.777(5) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C1_1 C5_1 1.412(5) . ?
C1_1 C2_1 1.422(6) . ?
C1_1 C10_1 1.510(5) . ?
C1_1 La1 2.836(4) . ?
C2_1 C3_1 1.408(6) . ?
C2_1 C9_1 1.499(5) . ?
C2_1 La1 2.819(4) . ?
C3_1 C4_1 1.412(5) . ?
C3_1 C8_1 1.496(5) . ?
C3_1 La1 2.825(4) . ?
C4_1 C5_1 1.409(6) . ?
C4_1 C7_1 1.504(5) . ?
C4_1 La1 2.860(4) . ?
C5_1 C6_1 1.518(5) . ?
C5_1 La1 2.863(4) . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11 C12 1.479(6) . ?
C11 O1 1.489(5) . ?
C11 H11A 0.88(3) . ?
C11 H11B 1.02(5) . ?
C12 C13 1.518(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.512(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O1 1.441(4) . ?
C14 Al1 2.080(4) . ?
C14 La1 3.095(4) . ?
C14 H14 1.0000 . ?
C15 Al1 1.969(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15A Al1 1.973(10) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 Al1 2.048(3) . ?
C16 La1 2.753(3) . ?
C16 H16A 0.98(4) . ?
C16 H16C 0.98(3) . ?
O1 C14 1.441(4) 7_565 ?
O1 C11 1.489(5) 7_565 ?
O1 La1 2.425(2) . ?
Al1 C15 1.969(10) 7_565 ?
Al1 C15A 1.973(10) 7_565 ?
Al1 C14 2.080(4) 7_565 ?
Al1 La1 3.4380(9) . ?
La1 C2_2 2.768(4) 7_565 ?
La1 C3_2 2.773(4) 7_565 ?
La1 C5_2 2.777(5) 7_565 ?
La1 C4_2 2.778(5) 7_565 ?
La1 C1_2 2.781(5) 7_565 ?
La1 H16C 2.65(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_2 C1_2 C5_2 108.1(4) . . ?
C2_2 C1_2 C10_2 127.4(6) . . ?
C5_2 C1_2 C10_2 124.1(6) . . ?
C2_2 C1_2 La1 74.8(3) . . ?
C5_2 C1_2 La1 75.1(3) . . ?
C10_2 C1_2 La1 122.0(3) . . ?
C1_2 C2_2 C3_2 107.9(4) . . ?
C1_2 C2_2 C9_2 125.5(6) . . ?
C3_2 C2_2 C9_2 126.3(6) . . ?
C1_2 C2_2 La1 75.9(3) . . ?
C3_2 C2_2 La1 75.5(2) . . ?
C9_2 C2_2 La1 119.4(4) . . ?
C4_2 C3_2 C2_2 108.6(4) . . ?
C4_2 C3_2 C8_2 125.9(6) . . ?
C2_2 C3_2 C8_2 125.1(6) . . ?
C4_2 C3_2 La1 75.6(3) . . ?
C2_2 C3_2 La1 75.1(2) . . ?
C8_2 C3_2 La1 121.3(3) . . ?
C3_2 C4_2 C5_2 107.6(4) . . ?
C3_2 C4_2 C7_2 127.3(5) . . ?
C5_2 C4_2 C7_2 124.4(5) . . ?
C3_2 C4_2 La1 75.2(3) . . ?
C5_2 C4_2 La1 75.2(3) . . ?
C7_2 C4_2 La1 123.2(4) . . ?
C1_2 C5_2 C4_2 107.8(4) . . ?
C1_2 C5_2 C6_2 128.4(5) . . ?
C4_2 C5_2 C6_2 123.5(5) . . ?
C1_2 C5_2 La1 75.4(3) . . ?
C4_2 C5_2 La1 75.3(3) . . ?
C6_2 C5_2 La1 120.1(3) . . ?
C5_2 C6_2 H6A_2 109.5 . . ?
C5_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C5_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C3_2 C8_2 H8A_2 109.5 . . ?
C3_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C3_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C2_2 C9_2 H9A_2 109.5 . . ?
C2_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C2_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C1_2 C10_2 H10A_2 109.5 . . ?
C1_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C1_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C5_1 C1_1 C2_1 107.6(4) . . ?
C5_1 C1_1 C10_1 124.6(4) . . ?
C2_1 C1_1 C10_1 127.7(4) . . ?
C5_1 C1_1 La1 76.7(2) . . ?
C2_1 C1_1 La1 74.8(2) . . ?
C10_1 C1_1 La1 118.1(3) . . ?
C3_1 C2_1 C1_1 107.8(4) . . ?
C3_1 C2_1 C9_1 125.5(5) . . ?
C1_1 C2_1 C9_1 125.6(5) . . ?
C3_1 C2_1 La1 75.8(2) . . ?
C1_1 C2_1 La1 76.1(2) . . ?
C9_1 C2_1 La1 123.6(3) . . ?
C2_1 C3_1 C4_1 108.4(3) . . ?
C2_1 C3_1 C8_1 124.3(5) . . ?
C4_1 C3_1 C8_1 127.0(5) . . ?
C2_1 C3_1 La1 75.3(2) . . ?
C4_1 C3_1 La1 77.0(2) . . ?
C8_1 C3_1 La1 118.0(3) . . ?
C5_1 C4_1 C3_1 107.7(3) . . ?
C5_1 C4_1 C7_1 125.0(5) . . ?
C3_1 C4_1 C7_1 127.1(5) . . ?
C5_1 C4_1 La1 75.9(2) . . ?
C3_1 C4_1 La1 74.3(2) . . ?
C7_1 C4_1 La1 120.2(3) . . ?
C4_1 C5_1 C1_1 108.4(4) . . ?
C4_1 C5_1 C6_1 124.6(4) . . ?
C1_1 C5_1 C6_1 126.4(4) . . ?
C4_1 C5_1 La1 75.6(2) . . ?
C1_1 C5_1 La1 74.6(2) . . ?
C6_1 C5_1 La1 123.1(3) . . ?
C5_1 C6_1 H6A_1 109.5 . . ?
C5_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C5_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C4_1 C7_1 H7A_1 109.5 . . ?
C4_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C4_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C3_1 C8_1 H8A_1 109.5 . . ?
C3_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C3_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C2_1 C9_1 H9A_1 109.5 . . ?
C2_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C2_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C1_1 C10_1 H10A_1 109.5 . . ?
C1_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C1_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C12 C11 O1 104.5(3) . . ?
C12 C11 H11A 114.9(19) . . ?
O1 C11 H11A 108(2) . . ?
C12 C11 H11B 105(3) . . ?
O1 C11 H11B 111(3) . . ?
H11A C11 H11B 113(3) . . ?
C11 C12 C13 104.6(3) . . ?
C11 C12 H12A 110.8 . . ?
C13 C12 H12A 110.8 . . ?
C11 C12 H12B 110.8 . . ?
C13 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
C14 C13 C12 104.5(3) . . ?
C14 C13 H13A 110.9 . . ?
C12 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
O1 C14 C13 103.9(3) . . ?
O1 C14 Al1 124.1(3) . . ?
C13 C14 Al1 110.7(3) . . ?
O1 C14 La1 49.65(15) . . ?
C13 C14 La1 148.8(2) . . ?
Al1 C14 La1 80.67(13) . . ?
O1 C14 H14 105.6 . . ?
C13 C14 H14 105.6 . . ?
Al1 C14 H14 105.6 . . ?
La1 C14 H14 98.6 . . ?
Al1 C15 H15A 109.5 . . ?
Al1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Al1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Al1 C15A H15D 109.5 . . ?
Al1 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
Al1 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
Al1 C16 La1 90.23(11) . . ?
Al1 C16 H16A 92(2) . . ?
La1 C16 H16A 178(2) . . ?
Al1 C16 H16C 118.0(15) . . ?
La1 C16 H16C 73.6(17) . . ?
H16A C16 H16C 105(2) . . ?
C14 O1 C14 35.8(3) 7_565 . ?
C14 O1 C11 111.4(3) 7_565 7_565 ?
C14 O1 C11 101.6(3) . 7_565 ?
C14 O1 C11 101.6(3) 7_565 . ?
C14 O1 C11 111.4(3) . . ?
C11 O1 C11 31.1(4) 7_565 . ?
C14 O1 La1 103.42(19) 7_565 . ?
C14 O1 La1 103.42(19) . . ?
C11 O1 La1 144.7(2) 7_565 . ?
C11 O1 La1 144.7(2) . . ?
C15 Al1 C15 126.0(5) 7_565 . ?
C15A Al1 C15A 95.0(6) 7_565 . ?
C15 Al1 C16 107.2(3) 7_565 . ?
C15 Al1 C16 107.2(3) . . ?
C15A Al1 C16 108.0(4) 7_565 . ?
C15A Al1 C16 108.0(4) . . ?
C15 Al1 C14 111.8(3) 7_565 . ?
C15 Al1 C14 89.6(3) . . ?
C15A Al1 C14 124.0(3) 7_565 . ?
C15A Al1 C14 104.2(3) . . ?
C16 Al1 C14 114.57(15) . . ?
C15 Al1 C14 89.6(3) 7_565 7_565 ?
C15 Al1 C14 111.8(3) . 7_565 ?
C15A Al1 C14 104.2(3) 7_565 7_565 ?
C15A Al1 C14 124.0(3) . 7_565 ?
C16 Al1 C14 114.57(15) . 7_565 ?
C14 Al1 C14 24.6(2) . 7_565 ?
C15 Al1 La1 116.9(2) 7_565 . ?
C15 Al1 La1 116.9(2) . . ?
C15A Al1 La1 131.8(3) 7_565 . ?
C15A Al1 La1 131.8(3) . . ?
C16 Al1 La1 53.21(9) . . ?
C14 Al1 La1 62.68(12) . . ?
C14 Al1 La1 62.68(12) 7_565 . ?
O1 La1 C16 98.14(8) . . ?
O1 La1 C2_2 78.86(10) . 7_565 ?
C16 La1 C2_2 112.69(14) . 7_565 ?
O1 La1 C2_2 78.86(10) . . ?
C16 La1 C2_2 112.69(14) . . ?
C2_2 La1 C2_2 131.5(3) 7_565 . ?
O1 La1 C3_2 98.39(13) . 7_565 ?
C16 La1 C3_2 130.97(10) . 7_565 ?
C2_2 La1 C3_2 29.35(14) 7_565 7_565 ?
C2_2 La1 C3_2 115.68(18) . 7_565 ?
O1 La1 C3_2 98.40(13) . . ?
C16 La1 C3_2 130.97(10) . . ?
C2_2 La1 C3_2 115.68(18) 7_565 . ?
C2_2 La1 C3_2 29.35(14) . . ?
C3_2 La1 C3_2 91.4(2) 7_565 . ?
O1 La1 C5_2 121.77(11) . . ?
C16 La1 C5_2 84.06(11) . . ?
C2_2 La1 C5_2 152.52(16) 7_565 . ?
C2_2 La1 C5_2 48.51(14) . . ?
C3_2 La1 C5_2 123.44(16) 7_565 . ?
C3_2 La1 C5_2 48.33(14) . . ?
O1 La1 C5_2 121.77(11) . 7_565 ?
C16 La1 C5_2 84.06(11) . 7_565 ?
C2_2 La1 C5_2 48.51(14) 7_565 7_565 ?
C2_2 La1 C5_2 152.52(16) . 7_565 ?
C3_2 La1 C5_2 48.33(14) 7_565 7_565 ?
C3_2 La1 C5_2 123.44(16) . 7_565 ?
C5_2 La1 C5_2 116.4(2) . 7_565 ?
O1 La1 C4_2 126.11(11) . 7_565 ?
C16 La1 C4_2 110.88(12) . 7_565 ?
C2_2 La1 C4_2 48.53(15) 7_565 7_565 ?
C2_2 La1 C4_2 124.63(16) . 7_565 ?
C3_2 La1 C4_2 29.26(13) 7_565 7_565 ?
C3_2 La1 C4_2 95.34(15) . 7_565 ?
C5_2 La1 C4_2 106.02(15) . 7_565 ?
C5_2 La1 C4_2 29.48(12) 7_565 7_565 ?
O1 La1 C4_2 126.11(11) . . ?
C16 La1 C4_2 110.88(12) . . ?
C2_2 La1 C4_2 124.63(16) 7_565 . ?
C2_2 La1 C4_2 48.53(15) . . ?
C3_2 La1 C4_2 95.35(15) 7_565 . ?
C3_2 La1 C4_2 29.26(13) . . ?
C5_2 La1 C4_2 29.48(12) . . ?
C5_2 La1 C4_2 106.02(15) 7_565 . ?
C4_2 La1 C4_2 84.9(2) 7_565 . ?
O1 La1 C1_2 92.41(12) . . ?
C16 La1 C1_2 85.29(11) . . ?
C2_2 La1 C1_2 160.8(2) 7_565 . ?
C2_2 La1 C1_2 29.25(14) . . ?
C3_2 La1 C1_2 139.39(15) 7_565 . ?
C3_2 La1 C1_2 48.21(14) . . ?
C5_2 La1 C1_2 29.44(13) . . ?
C5_2 La1 C1_2 145.28(18) 7_565 . ?
C4_2 La1 C1_2 132.96(14) 7_565 . ?
C4_2 La1 C1_2 48.49(14) . . ?
O1 La1 C1_2 92.41(12) . 7_565 ?
C16 La1 C1_2 85.29(11) . 7_565 ?
C2_2 La1 C1_2 29.26(14) 7_565 7_565 ?
C2_2 La1 C1_2 160.8(2) . 7_565 ?
C3_2 La1 C1_2 48.21(14) 7_565 7_565 ?
C3_2 La1 C1_2 139.39(15) . 7_565 ?
C5_2 La1 C1_2 145.28(18) . 7_565 ?
C5_2 La1 C1_2 29.44(13) 7_565 7_565 ?
C4_2 La1 C1_2 48.49(14) 7_565 7_565 ?
C4_2 La1 C1_2 132.96(14) . 7_565 ?
C1_2 La1 C1_2 169.9(2) . 7_565 ?
O1 La1 H16C 107.6(5) . . ?
C16 La1 H16C 20.7(6) . . ?
C2_2 La1 H16C 96.0(6) 7_565 . ?
C2_2 La1 H16C 131.8(6) . . ?
C3_2 La1 H16C 110.6(6) 7_565 . ?
C3_2 La1 H16C 142.4(6) . . ?
C5_2 La1 H16C 94.4(6) . . ?
C5_2 La1 H16C 63.4(6) 7_565 . ?
C4_2 La1 H16C 90.8(6) 7_565 . ?
C4_2 La1 H16C 115.5(6) . . ?
C1_2 La1 H16C 103.0(6) . . ?
C1_2 La1 H16C 67.1(6) 7_565 . ?

_refine_diff_density_max         1.105
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.074


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_3_mo_mb121_0m
_database_code_depnum_ccdc_archive 'CCDC 2087235'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H41 O Y'
_chemical_formula_weight         458.50

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'
Y Y -2.7962 3.5667 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   10.5384(2)
_cell_length_b                   19.7009(4)
_cell_length_c                   11.5448(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.1483(10)
_cell_angle_gamma                90
_cell_volume                     2378.25(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    236
_cell_measurement_theta_min      5.78
_cell_measurement_theta_max      28.54

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.147
_exptl_absorpt_coefficient_mu    2.465
_shelx_estimated_absorpt_T_min   0.579
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9040
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56686
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.057
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5897
_reflns_number_gt                5422
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+2.6909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5897
_refine_ls_number_parameters     291
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Y1 Y 0.74417(2) 0.13108(2) 0.19630(2) 0.01127(5) Uani 1 1 d . . . . .
O1 O 0.85292(13) 0.23276(7) 0.16877(11) 0.0211(3) Uani 1 1 d . . . . .
C1 C 0.84011(19) 0.04958(10) 0.04172(16) 0.0208(4) Uani 1 1 d . . . . .
C2 C 0.78493(18) 0.00623(9) 0.12017(16) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.86045(17) 0.01084(9) 0.23038(16) 0.0173(3) Uani 1 1 d . . . . .
C4 C 0.95928(17) 0.05845(9) 0.22101(16) 0.0177(3) Uani 1 1 d . . . . .
C5 C 0.94738(17) 0.08142(10) 0.10330(16) 0.0200(4) Uani 1 1 d . . . . .
C6 C 0.8027(2) 0.05259(12) -0.08876(17) 0.0331(5) Uani 1 1 d . . . . .
H6A H 0.8144 0.0989 -0.1164 0.050 Uiso 1 1 calc R U . . .
H6B H 0.7129 0.0394 -0.1074 0.050 Uiso 1 1 calc R U . . .
H6C H 0.8567 0.0214 -0.1272 0.050 Uiso 1 1 calc R U . . .
C7 C 0.6750(2) -0.04163(11) 0.0882(2) 0.0324(5) Uani 1 1 d . . . . .
H7A H 0.7064 -0.0833 0.0551 0.049 Uiso 1 1 calc R U . . .
H7B H 0.6117 -0.0200 0.0305 0.049 Uiso 1 1 calc R U . . .
H7C H 0.6353 -0.0528 0.1582 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8557(2) -0.03720(10) 0.33109(18) 0.0279(4) Uani 1 1 d . . . . .
H8A H 0.9109 -0.0764 0.3218 0.042 Uiso 1 1 calc R U . . .
H8B H 0.7675 -0.0527 0.3327 0.042 Uiso 1 1 calc R U . . .
H8C H 0.8855 -0.0138 0.4044 0.042 Uiso 1 1 calc R U . . .
C9 C 1.0663(2) 0.07529(11) 0.31576(19) 0.0294(5) Uani 1 1 d . . . . .
H9A H 1.0329 0.0768 0.3912 0.044 Uiso 1 1 calc R U . . .
H9B H 1.1027 0.1196 0.2996 0.044 Uiso 1 1 calc R U . . .
H9C H 1.1328 0.0404 0.3180 0.044 Uiso 1 1 calc R U . . .
C10 C 1.0423(2) 0.12376(12) 0.0484(2) 0.0348(5) Uani 1 1 d . . . . .
H10A H 1.0701 0.0991 -0.0178 0.052 Uiso 1 1 calc R U . . .
H10B H 1.1165 0.1331 0.1062 0.052 Uiso 1 1 calc R U . . .
H10C H 1.0022 0.1667 0.0209 0.052 Uiso 1 1 calc R U . . .
C11 C 0.68454(18) 0.12073(10) 0.41530(15) 0.0210(4) Uani 1 1 d . . . . .
C12 C 0.57819(18) 0.09286(9) 0.34366(16) 0.0186(4) Uani 1 1 d . . . . .
C13 C 0.51708(17) 0.14588(9) 0.27637(15) 0.0165(3) Uani 1 1 d . . . . .
C14 C 0.58363(17) 0.20695(9) 0.30568(15) 0.0158(3) Uani 1 1 d . . . . .
C15 C 0.68749(17) 0.19158(10) 0.39159(16) 0.0199(4) Uani 1 1 d . . . . .
C16 C 0.7658(2) 0.08637(13) 0.51512(18) 0.0350(5) Uani 1 1 d . . . . .
H16A H 0.7456 0.1052 0.5893 0.052 Uiso 1 1 calc R U . . .
H16B H 0.8564 0.0941 0.5081 0.052 Uiso 1 1 calc R U . . .
H16C H 0.7482 0.0375 0.5129 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5245(2) 0.02186(11) 0.3476(2) 0.0320(5) Uani 1 1 d . . . . .
H17A H 0.4440 0.0232 0.3819 0.048 Uiso 1 1 calc R U . . .
H17B H 0.5859 -0.0072 0.3953 0.048 Uiso 1 1 calc R U . . .
H17C H 0.5088 0.0035 0.2682 0.048 Uiso 1 1 calc R U . . .
C18 C 0.39190(19) 0.14056(12) 0.19846(18) 0.0278(4) Uani 1 1 d . . . . .
H18A H 0.3645 0.0930 0.1932 0.042 Uiso 1 1 calc R U . . .
H18B H 0.4026 0.1574 0.1204 0.042 Uiso 1 1 calc R U . . .
H18C H 0.3271 0.1678 0.2311 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5399(2) 0.27619(10) 0.26275(18) 0.0273(4) Uani 1 1 d . . . . .
H19A H 0.5189 0.2752 0.1777 0.041 Uiso 1 1 calc R U . . .
H19B H 0.6084 0.3092 0.2841 0.041 Uiso 1 1 calc R U . . .
H19C H 0.4640 0.2893 0.2985 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7765(2) 0.24059(13) 0.4590(2) 0.0372(6) Uani 1 1 d . . . . .
H20A H 0.7789 0.2829 0.4147 0.056 Uiso 1 1 calc R U . . .
H20B H 0.8625 0.2209 0.4720 0.056 Uiso 1 1 calc R U . . .
H20C H 0.7465 0.2500 0.5343 0.056 Uiso 1 1 calc R U . . .
C22 C 0.9000(2) 0.32474(11) 0.0509(2) 0.0335(5) Uani 1 1 d . . . . .
H22A H 0.9471 0.3062 -0.0111 0.040 Uiso 0.772(5) 1 calc R U P A 1
H22B H 0.8659 0.3701 0.0266 0.040 Uiso 0.772(5) 1 calc R U P A 1
H22C H 0.9530 0.3267 -0.0141 0.040 Uiso 0.228(5) 1 calc R U P A 2
H22D H 0.8411 0.3641 0.0435 0.040 Uiso 0.228(5) 1 calc R U P A 2
C23 C 0.9851(3) 0.32875(13) 0.1655(3) 0.0439(6) Uani 1 1 d . . . . .
H23A H 1.0744 0.3386 0.1525 0.053 Uiso 0.772(5) 1 calc R U P A 1
H23B H 0.9555 0.3649 0.2152 0.053 Uiso 0.772(5) 1 calc R U P A 1
H23C H 1.0740 0.3157 0.1560 0.053 Uiso 0.228(5) 1 calc R U P A 2
H23D H 0.9853 0.3752 0.1984 0.053 Uiso 0.228(5) 1 calc R U P A 2
C24 C 0.9763(3) 0.26060(18) 0.2220(3) 0.0309(7) Uani 0.772(5) 1 d . . P A 1
H24A H 1.0480 0.2310 0.2058 0.037 Uiso 0.772(5) 1 calc R U P A 1
H24B H 0.9780 0.2653 0.3076 0.037 Uiso 0.772(5) 1 calc R U P A 1
C21 C 0.7940(3) 0.27754(13) 0.0755(2) 0.0201(6) Uani 0.772(5) 1 d . U P A 1
H21 H 0.7247 0.3046 0.1055 0.024 Uiso 0.772(5) 1 calc R U P A 1
C25 C 0.7352(3) 0.23228(15) -0.0238(2) 0.0208(6) Uani 0.772(5) 1 d . U P A 1
H25A H 0.8041 0.2068 -0.0557 0.025 Uiso 0.772(5) 1 calc R U P A 1
H25B H 0.6918 0.2610 -0.0871 0.025 Uiso 0.772(5) 1 calc R U P A 1
C21A C 0.8228(10) 0.2591(5) 0.0428(9) 0.0201(6) Uani 0.228(5) 1 d . U P A 2
H21A H 0.8696 0.2278 -0.0053 0.024 Uiso 0.228(5) 1 calc R U P A 2
C24A C 0.9301(12) 0.2819(6) 0.2376(10) 0.0309(7) Uani 0.228(5) 1 d . . P A 2
H24C H 0.8765 0.3066 0.2883 0.037 Uiso 0.228(5) 1 calc R U P A 2
H24D H 0.9988 0.2583 0.2884 0.037 Uiso 0.228(5) 1 calc R U P A 2
C25A C 0.6902(13) 0.2500(8) 0.0002(11) 0.041(3) Uani 0.228(5) 1 d . U P A 2
H25C H 0.6778 0.2607 -0.0843 0.049 Uiso 0.228(5) 1 calc R U P A 2
H25D H 0.6398 0.2834 0.0396 0.049 Uiso 0.228(5) 1 calc R U P A 2
C26 C 0.63742(19) 0.18122(11) 0.01691(17) 0.0216(4) Uani 1 1 d D . . . .
H26A H 0.558(3) 0.2042(16) 0.033(3) 0.026 Uiso 0.772(5) 1 d . U P A 1
H26B H 0.607(4) 0.152(2) -0.027(3) 0.026 Uiso 0.772(5) 1 d . U P A 1
H26C H 0.628(12) 0.151(7) -0.066(10) 0.026 Uiso 0.228(5) 1 d . U P A 2
H26D H 0.567(8) 0.152(5) -0.002(10) 0.026 Uiso 0.228(5) 1 d D U P A 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
Y1 O1 2.3490(13) . ?
Y1 C26 2.4393(19) . ?
Y1 C2 2.6646(18) . ?
Y1 C4 2.6657(17) . ?
Y1 C3 2.6735(17) . ?
Y1 C15 2.6825(17) . ?
Y1 C13 2.6866(17) . ?
Y1 C14 2.6876(16) . ?
Y1 C11 2.6878(17) . ?
Y1 C1 2.6895(17) . ?
Y1 C12 2.6947(17) . ?
Y1 C5 2.6959(17) . ?
O1 C24A 1.438(11) . ?
O1 C21 1.469(3) . ?
O1 C24 1.474(3) . ?
O1 C21A 1.539(9) . ?
C1 C5 1.406(3) . ?
C1 C2 1.421(3) . ?
C1 C6 1.510(3) . ?
C2 C3 1.417(3) . ?
C2 C7 1.504(3) . ?
C3 C4 1.416(3) . ?
C3 C8 1.505(3) . ?
C4 C5 1.423(3) . ?
C4 C9 1.507(3) . ?
C5 C10 1.502(3) . ?
C11 C12 1.418(3) . ?
C11 C15 1.423(3) . ?
C11 C16 1.508(3) . ?
C12 C13 1.409(3) . ?
C12 C17 1.512(3) . ?
C13 C14 1.412(3) . ?
C13 C18 1.505(3) . ?
C14 C15 1.415(3) . ?
C14 C19 1.504(3) . ?
C15 C20 1.495(3) . ?
C22 C23 1.504(4) . ?
C22 C21 1.508(3) . ?
C22 C21A 1.526(10) . ?
C23 C24A 1.415(12) . ?
C23 C24 1.501(4) . ?
C21 C25 1.522(4) . ?
C25 C26 1.554(4) . ?
C21A C25A 1.434(17) . ?
C25A C26 1.487(14) . ?

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 Y1 C26 73.80(6) . . ?
O1 Y1 C2 129.88(5) . . ?
C26 Y1 C2 99.79(7) . . ?
O1 Y1 C4 92.84(5) . . ?
C26 Y1 C4 127.19(6) . . ?
C2 Y1 C4 50.95(6) . . ?
O1 Y1 C3 123.58(5) . . ?
C26 Y1 C3 129.66(6) . . ?
C2 Y1 C3 30.79(6) . . ?
C4 Y1 C3 30.75(5) . . ?
O1 Y1 C15 84.16(5) . . ?
C26 Y1 C15 113.97(6) . . ?
C2 Y1 C15 138.52(6) . . ?
C4 Y1 C15 115.08(6) . . ?
C3 Y1 C15 114.58(6) . . ?
O1 Y1 C13 115.12(5) . . ?
C26 Y1 C13 84.93(6) . . ?
C2 Y1 C13 113.63(6) . . ?
C4 Y1 C13 143.47(6) . . ?
C3 Y1 C13 117.21(5) . . ?
C15 Y1 C13 50.32(5) . . ?
O1 Y1 C14 86.30(5) . . ?
C26 Y1 C14 85.58(6) . . ?
C2 Y1 C14 143.62(6) . . ?
C4 Y1 C14 145.57(6) . . ?
C3 Y1 C14 136.67(5) . . ?
C15 Y1 C14 30.56(5) . . ?
C13 Y1 C14 30.47(5) . . ?
O1 Y1 C11 111.54(6) . . ?
C26 Y1 C11 133.80(6) . . ?
C2 Y1 C11 107.84(6) . . ?
C4 Y1 C11 98.85(6) . . ?
C3 Y1 C11 87.19(5) . . ?
C15 Y1 C11 30.74(6) . . ?
C13 Y1 C11 50.36(5) . . ?
C14 Y1 C11 50.63(5) . . ?
O1 Y1 C1 100.91(5) . . ?
C26 Y1 C1 81.38(6) . . ?
C2 Y1 C1 30.78(6) . . ?
C4 Y1 C1 50.64(6) . . ?
C3 Y1 C1 50.61(5) . . ?
C15 Y1 C1 164.65(6) . . ?
C13 Y1 C1 135.86(6) . . ?
C14 Y1 C1 162.63(6) . . ?
C11 Y1 C1 136.89(6) . . ?
O1 Y1 C12 133.60(5) . . ?
C26 Y1 C12 112.46(6) . . ?
C2 Y1 C12 95.41(6) . . ?
C4 Y1 C12 113.12(6) . . ?
C3 Y1 C12 88.92(5) . . ?
C15 Y1 C12 50.48(6) . . ?
C13 Y1 C12 30.35(5) . . ?
C14 Y1 C12 50.41(5) . . ?
C11 Y1 C12 30.55(6) . . ?
C1 Y1 C12 125.40(6) . . ?
O1 Y1 C5 80.24(5) . . ?
C26 Y1 C5 96.55(6) . . ?
C2 Y1 C5 50.58(6) . . ?
C4 Y1 C5 30.77(5) . . ?
C3 Y1 C5 50.57(5) . . ?
C15 Y1 C5 140.08(6) . . ?
C13 Y1 C5 164.19(6) . . ?
C14 Y1 C5 165.16(6) . . ?
C11 Y1 C5 129.60(6) . . ?
C1 Y1 C5 30.27(6) . . ?
C12 Y1 C5 139.49(6) . . ?
C21 O1 C24 110.67(18) . . ?
C24A O1 C21A 109.4(6) . . ?
C24A O1 Y1 138.7(5) . . ?
C21 O1 Y1 116.26(13) . . ?
C24 O1 Y1 132.94(15) . . ?
C21A O1 Y1 111.6(4) . . ?
C5 C1 C2 108.24(16) . . ?
C5 C1 C6 125.48(19) . . ?
C2 C1 C6 125.65(19) . . ?
C5 C1 Y1 75.12(10) . . ?
C2 C1 Y1 73.65(10) . . ?
C6 C1 Y1 124.44(13) . . ?
C3 C2 C1 107.76(16) . . ?
C3 C2 C7 126.17(18) . . ?
C1 C2 C7 125.75(18) . . ?
C3 C2 Y1 74.95(10) . . ?
C1 C2 Y1 75.58(10) . . ?
C7 C2 Y1 120.59(13) . . ?
C4 C3 C2 108.07(16) . . ?
C4 C3 C8 124.85(18) . . ?
C2 C3 C8 125.75(18) . . ?
C4 C3 Y1 74.32(10) . . ?
C2 C3 Y1 74.26(10) . . ?
C8 C3 Y1 127.74(12) . . ?
C3 C4 C5 107.78(16) . . ?
C3 C4 C9 125.55(17) . . ?
C5 C4 C9 126.32(18) . . ?
C3 C4 Y1 74.93(10) . . ?
C5 C4 Y1 75.79(10) . . ?
C9 C4 Y1 120.60(13) . . ?
C1 C5 C4 108.11(16) . . ?
C1 C5 C10 124.76(18) . . ?
C4 C5 C10 126.55(19) . . ?
C1 C5 Y1 74.61(10) . . ?
C4 C5 Y1 73.44(10) . . ?
C10 C5 Y1 124.76(13) . . ?
C12 C11 C15 107.58(16) . . ?
C12 C11 C16 127.19(19) . . ?
C15 C11 C16 124.28(19) . . ?
C12 C11 Y1 74.99(10) . . ?
C15 C11 Y1 74.42(10) . . ?
C16 C11 Y1 125.16(12) . . ?
C13 C12 C11 107.97(16) . . ?
C13 C12 C17 123.75(18) . . ?
C11 C12 C17 127.75(18) . . ?
C13 C12 Y1 74.50(10) . . ?
C11 C12 Y1 74.46(10) . . ?
C17 C12 Y1 123.52(12) . . ?
C12 C13 C14 108.67(16) . . ?
C12 C13 C18 125.76(18) . . ?
C14 C13 C18 125.08(17) . . ?
C12 C13 Y1 75.14(10) . . ?
C14 C13 Y1 74.80(10) . . ?
C18 C13 Y1 122.61(12) . . ?
C13 C14 C15 107.65(16) . . ?
C13 C14 C19 124.82(17) . . ?
C15 C14 C19 127.12(18) . . ?
C13 C14 Y1 74.72(10) . . ?
C15 C14 Y1 74.52(10) . . ?
C19 C14 Y1 122.31(12) . . ?
C14 C15 C11 108.12(16) . . ?
C14 C15 C20 127.4(2) . . ?
C11 C15 C20 124.08(19) . . ?
C14 C15 Y1 74.92(10) . . ?
C11 C15 Y1 74.84(10) . . ?
C20 C15 Y1 122.22(13) . . ?
C23 C22 C21 103.97(18) . . ?
C23 C22 C21A 110.7(4) . . ?
C24A C23 C22 103.9(5) . . ?
C24 C23 C22 105.9(2) . . ?
O1 C24 C23 104.5(2) . . ?
O1 C21 C22 104.6(2) . . ?
O1 C21 C25 107.2(2) . . ?
C22 C21 C25 117.4(2) . . ?
C21 C25 C26 112.0(2) . . ?
C25A C21A C22 128.0(9) . . ?
C25A C21A O1 111.1(8) . . ?
C22 C21A O1 100.5(6) . . ?
C23 C24A O1 111.0(8) . . ?
C21A C25A C26 115.6(10) . . ?
C25A C26 Y1 109.8(5) . . ?
C25 C26 Y1 105.40(14) . . ?

_refine_diff_density_max         0.613
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.059


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
