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

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

data_6_mo_PW145_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2403533'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13.50 H40.50 Al1.50 Ce In2.01'
_chemical_formula_weight         613.63

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'
Al Al 0.0645 0.0514 '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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   7.3339(3)
_cell_length_b                   10.2240(4)
_cell_length_c                   17.7791(7)
_cell_angle_alpha                102.3840(10)
_cell_angle_beta                 90.3130(10)
_cell_angle_gamma                107.7340(10)
_cell_volume                     1236.62(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    277
_cell_measurement_theta_min      2.168
_cell_measurement_theta_max      29.96

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             594
_exptl_transmission_factor_min   0.6509
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    3.705
_shelx_estimated_absorpt_T_min   0.353
_shelx_estimated_absorpt_T_max   0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_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       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47233
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.147
_diffrn_reflns_theta_max         30.519
_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             7560
_reflns_number_gt                7278
_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.
;

_vrf_PLAT972_mo_PW145_0m_a       
;
PROBLEM: Check Calcd Resid. Dens.  0.94Ang From In4    -2.51 eA-3  
RESPONSE: There are a lot of additional reflections in the 
          diffraction pattern which could not be assigned to 
		  a second individual. This may cause this Residual Density.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Diorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²+2.7009P] 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         7560
_refine_ls_number_parameters     285
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0561
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.039
_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 0.4156(3) 0.4715(2) 0.80894(12) 0.0331(5) Uani 1 1 d D . . . .
H1A H 0.4406(19) 0.468(2) 0.75570(18) 0.044(10) Uiso 1 1 d D . . . .
H1B H 0.4691(7) 0.4052(4) 0.8238(4) 0.055(11) Uiso 1 1 d D . . . .
H1C H 0.4939(14) 0.5609(5) 0.8393(5) 0.056(12) Uiso 1 1 d D . . . .
C2 C -0.0754(4) 0.4620(3) 0.82296(19) 0.0334(6) Uani 1 1 d . . . . .
H2A H -0.126(6) 0.458(4) 0.770(2) 0.046(10) Uiso 1 1 d . . . . .
H2B H -0.178(7) 0.395(5) 0.837(3) 0.073(14) Uiso 1 1 d . . . . .
H2C H -0.073(5) 0.553(4) 0.856(2) 0.044(10) Uiso 1 1 d . . . . .
C3 C 0.0392(6) 0.1579(4) 0.7630(3) 0.0620(11) Uani 1 1 d . . . . .
H3A H -0.085332 0.144777 0.736928 0.093 Uiso 1 1 calc R U . . .
H3B H 0.026396 0.083766 0.791421 0.093 Uiso 1 1 calc R U . . .
H3C H 0.133409 0.152722 0.724509 0.093 Uiso 1 1 calc R U . . .
C4 C 0.1673(7) 0.3729(5) 0.9634(2) 0.0616(11) Uani 1 1 d . . . . .
H4A H 0.048888 0.316623 0.981070 0.092 Uiso 1 1 calc R U . . .
H4B H 0.194005 0.472482 0.988945 0.092 Uiso 1 1 calc R U . . .
H4C H 0.274188 0.340845 0.976091 0.092 Uiso 1 1 calc R U . . .
C5 C 0.1428(4) 0.4895(3) 0.63068(15) 0.0311(5) Uani 1 1 d . . . . .
H53 H 0.112(6) 0.444(4) 0.578(2) 0.054(11) Uiso 1 1 d . . . . .
H52 H 0.094(5) 0.414(4) 0.660(2) 0.040(9) Uiso 1 1 d . . . . .
H51 H 0.282(5) 0.514(4) 0.635(2) 0.036(9) Uiso 1 1 d . . . . .
C6 C 0.0143(4) 0.7767(3) 0.73293(15) 0.0257(4) Uani 1 1 d . . . . .
H63 H -0.053(5) 0.832(4) 0.713(2) 0.044(10) Uiso 1 1 d . . . . .
H62 H 0.127(5) 0.850(4) 0.759(2) 0.037(9) Uiso 1 1 d . . . . .
H61 H -0.062(5) 0.742(4) 0.773(2) 0.038(9) Uiso 1 1 d . . . . .
C7 C 0.1657(5) 0.7725(3) 0.55697(19) 0.0368(6) Uani 1 1 d . . . . .
H7A H 0.180(6) 0.860(5) 0.579(2) 0.055 Uiso 1 1 d . U . . .
H7B H 0.127(6) 0.753(5) 0.509(3) 0.055 Uiso 1 1 d . U . . .
H7C H 0.290(6) 0.773(4) 0.562(2) 0.055 Uiso 1 1 d . U . . .
C8 C -0.2841(5) 0.5398(4) 0.59074(18) 0.0420(7) Uani 1 1 d . . . . .
H8A H -0.348051 0.610282 0.588389 0.063 Uiso 1 1 calc R U . . .
H8B H -0.335977 0.490137 0.631157 0.063 Uiso 1 1 calc R U . . .
H8C H -0.306482 0.471943 0.540822 0.063 Uiso 1 1 calc R U . . .
C9 C 0.5315(3) 0.8174(3) 0.74170(14) 0.0243(4) Uani 1 1 d . . . . .
H9A H 0.431(5) 0.812(4) 0.703(2) 0.044(10) Uiso 1 1 d . . . . .
H9B H 0.646(5) 0.892(4) 0.733(2) 0.039(9) Uiso 1 1 d . . . . .
H9C H 0.558(5) 0.729(4) 0.726(2) 0.039(9) Uiso 1 1 d . . . . .
C10 C 0.3026(4) 0.7992(3) 0.91534(14) 0.0277(5) Uani 1 1 d . . . . .
H10A H 0.176(5) 0.801(4) 0.905(2) 0.038(9) Uiso 1 1 d . . . . .
H10B H 0.293(5) 0.708(4) 0.927(2) 0.044(10) Uiso 1 1 d . . . . .
H10C H 0.339(6) 0.858(4) 0.965(2) 0.051(11) Uiso 1 1 d . . . . .
C11 C 0.7908(5) 0.9077(3) 0.91611(17) 0.0386(6) Uani 1 1 d . . . . .
H11A H 0.783772 0.808068 0.904232 0.058 Uiso 1 1 calc R U . . .
H11B H 0.795134 0.942011 0.972168 0.058 Uiso 1 1 calc R U . . .
H11C H 0.906913 0.962712 0.896381 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5072(5) 1.1158(3) 0.86600(19) 0.0431(7) Uani 1 1 d . . . . .
H12A H 0.518511 1.134391 0.814122 0.065 Uiso 1 1 calc R U . . .
H12B H 0.602631 1.191794 0.902379 0.065 Uiso 1 1 calc R U . . .
H12C H 0.378132 1.110985 0.882003 0.065 Uiso 1 1 calc R U . . .
C13 C -0.678(3) -0.011(2) 0.4202(10) 0.169(8) Uani 0.5 1 d D U P . .
H13A H -0.807627 -0.036542 0.437714 0.254 Uiso 0.5 1 calc R U P . .
H13B H -0.670225 -0.082802 0.374937 0.254 Uiso 0.5 1 calc R U P . .
H13C H -0.647607 0.080627 0.406330 0.254 Uiso 0.5 1 calc R U P . .
C14 C -0.4720(19) 0.1504(13) 0.6208(7) 0.095(4) Uani 0.5 1 d D U P . .
H14A H -0.521703 0.094867 0.659013 0.143 Uiso 0.5 1 calc R U P . .
H14B H -0.545791 0.215161 0.618859 0.143 Uiso 0.5 1 calc R U P . .
H14C H -0.336571 0.204598 0.635298 0.143 Uiso 0.5 1 calc R U P . .
C15 C -0.2992(19) -0.1154(14) 0.5165(8) 0.100(4) Uani 0.5 1 d D U P . .
H15A H -0.188894 -0.052138 0.551318 0.150 Uiso 0.5 1 calc R U P . .
H15B H -0.254722 -0.150149 0.466485 0.150 Uiso 0.5 1 calc R U P . .
H15C H -0.364532 -0.195342 0.538933 0.150 Uiso 0.5 1 calc R U P . .
Ce1 Ce 0.22225(2) 0.63306(2) 0.77614(2) 0.01700(4) Uani 1 1 d . . . . .
In1 In 0.13518(14) 0.34947(8) 0.84600(4) 0.03048(13) Uani 0.6428(15) 1 d . . P
. .
In2 In -0.0053(5) 0.6344(3) 0.61462(13) 0.0216(2) Uani 0.3744(13) 1 d . . P . .
In3 In 0.5536(2) 0.92926(17) 0.86493(8) 0.0186(2) Uani 0.4886(19) 1 d . . P . .
Al1 Al 0.1212(13) 0.3340(8) 0.8318(4) 0.03048(13) Uani 0.3572(15) 1 d . . P . .
Al2 Al 0.0010(13) 0.6449(10) 0.6237(4) 0.0216(2) Uani 0.6256(13) 1 d . . P . .
Al3 Al 0.5458(12) 0.9224(9) 0.8638(5) 0.038(3) Uani 0.5114(19) 1 d . . P . .
In4 In -0.500000 0.000000 0.500000 0.06636(13) Uani 1 2 d S . P . .


_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 In1 2.241(2) . ?
C1 Al1 2.282(9) . ?
C1 Ce1 2.629(2) . ?
C2 Al1 2.247(10) . ?
C2 In1 2.270(3) . ?
C2 Ce1 2.614(3) . ?
C3 Al1 1.868(8) . ?
C3 In1 2.102(4) . ?
C4 In1 2.052(4) . ?
C4 Al1 2.292(9) . ?
C5 In2 2.148(5) . ?
C5 Al2 2.171(11) . ?
C5 Ce1 2.649(3) . ?
C6 Al2 2.096(7) . ?
C6 In2 2.262(3) . ?
C6 Ce1 2.629(2) . ?
C7 In2 2.043(5) . ?
C7 Al2 2.071(10) . ?
C8 In2 1.976(5) . ?
C8 Al2 2.054(9) . ?
C9 Al3 2.193(8) . ?
C9 In3 2.223(3) . ?
C9 Ce1 2.641(2) . ?
C10 Al3 2.180(9) . ?
C10 In3 2.236(3) . ?
C10 Ce1 2.632(2) . ?
C11 In3 2.050(3) . ?
C11 Al3 2.079(8) . ?
C12 In3 2.033(4) . ?
C12 Al3 2.073(9) . ?
C13 In4 1.883(16) . ?
C14 In4 2.324(11) . ?
C15 In4 2.202(12) . ?
Ce1 Al2 3.195(8) . ?
Ce1 Al3 3.243(9) . ?
Ce1 In1 3.2836(9) . ?
Ce1 Al1 3.286(9) . ?
Ce1 In3 3.3157(18) . ?
Ce1 In2 3.318(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
In1 C1 Al1 6.73(19) . . ?
In1 C1 Ce1 84.39(8) . . ?
Al1 C1 Ce1 83.7(2) . . ?
Al1 C2 In1 6.79(19) . . ?
Al1 C2 Ce1 84.7(2) . . ?
In1 C2 Ce1 84.16(8) . . ?
Al1 C3 In1 3.8(3) . . ?
In1 C4 Al1 3.2(2) . . ?
In2 C5 Al2 4.5(2) . . ?
In2 C5 Ce1 86.86(10) . . ?
Al2 C5 Ce1 82.39(19) . . ?
Al2 C6 In2 1.0(3) . . ?
Al2 C6 Ce1 84.3(3) . . ?
In2 C6 Ce1 85.09(12) . . ?
In2 C7 Al2 4.7(2) . . ?
In2 C8 Al2 4.3(3) . . ?
Al3 C9 In3 1.8(3) . . ?
Al3 C9 Ce1 83.7(2) . . ?
In3 C9 Ce1 85.48(9) . . ?
Al3 C10 In3 1.3(2) . . ?
Al3 C10 Ce1 84.2(2) . . ?
In3 C10 Ce1 85.45(9) . . ?
In3 C11 Al3 1.9(3) . . ?
In3 C12 Al3 1.7(3) . . ?
C2 Ce1 C1 86.25(8) . . ?
C2 Ce1 C6 92.22(9) . . ?
C1 Ce1 C6 175.00(7) . . ?
C2 Ce1 C10 90.85(10) . . ?
C1 Ce1 C10 92.67(7) . . ?
C6 Ce1 C10 92.12(8) . . ?
C2 Ce1 C9 174.97(9) . . ?
C1 Ce1 C9 93.17(8) . . ?
C6 Ce1 C9 88.77(8) . . ?
C10 Ce1 C9 84.18(8) . . ?
C2 Ce1 C5 92.78(10) . . ?
C1 Ce1 C5 92.29(8) . . ?
C6 Ce1 C5 83.02(9) . . ?
C10 Ce1 C5 174.03(9) . . ?
C9 Ce1 C5 92.24(8) . . ?
C2 Ce1 Al2 95.30(19) . . ?
C1 Ce1 Al2 134.63(17) . . ?
C6 Ce1 Al2 40.75(17) . . ?
C10 Ce1 Al2 132.54(17) . . ?
C9 Ce1 Al2 88.67(18) . . ?
C5 Ce1 Al2 42.34(17) . . ?
C2 Ce1 Al3 132.80(16) . . ?
C1 Ce1 Al3 93.59(14) . . ?
C6 Ce1 Al3 90.94(15) . . ?
C10 Ce1 Al3 41.96(16) . . ?
C9 Ce1 Al3 42.22(16) . . ?
C5 Ce1 Al3 134.31(16) . . ?
Al2 Ce1 Al3 116.4(2) . . ?
C2 Ce1 In1 43.46(7) . . ?
C1 Ce1 In1 42.79(5) . . ?
C6 Ce1 In1 135.55(6) . . ?
C10 Ce1 In1 91.90(6) . . ?
C9 Ce1 In1 135.68(6) . . ?
C5 Ce1 In1 93.99(7) . . ?
Al2 Ce1 In1 123.61(17) . . ?
Al3 Ce1 In1 119.94(14) . . ?
C2 Ce1 Al1 42.91(18) . . ?
C1 Ce1 Al1 43.65(17) . . ?
C6 Ce1 Al1 134.16(18) . . ?
C10 Ce1 Al1 96.52(13) . . ?
C9 Ce1 Al1 136.81(17) . . ?
C5 Ce1 Al1 89.36(14) . . ?
Al2 Ce1 Al1 119.3(2) . . ?
Al3 Ce1 Al1 124.24(19) . . ?
In1 Ce1 Al1 4.68(13) . . ?
C2 Ce1 In3 133.07(8) . . ?
C1 Ce1 In3 93.68(5) . . ?
C6 Ce1 In3 90.84(6) . . ?
C10 Ce1 In3 42.23(7) . . ?
C9 Ce1 In3 41.95(6) . . ?
C5 Ce1 In3 134.03(7) . . ?
Al2 Ce1 In3 116.22(17) . . ?
Al3 Ce1 In3 0.29(18) . . ?
In1 Ce1 In3 120.17(3) . . ?
Al1 Ce1 In3 124.46(14) . . ?
C2 Ce1 In2 95.00(9) . . ?
C1 Ce1 In2 132.57(7) . . ?
C6 Ce1 In2 42.79(8) . . ?
C10 Ce1 In2 134.62(8) . . ?
C9 Ce1 In2 89.08(8) . . ?
C5 Ce1 In2 40.28(9) . . ?
Al2 Ce1 In2 2.1(2) . . ?
Al3 Ce1 In2 117.89(15) . . ?
In1 Ce1 In2 122.16(6) . . ?
Al1 Ce1 In2 117.79(14) . . ?
In3 Ce1 In2 117.65(6) . . ?
C4 In1 C3 126.40(19) . . ?
C4 In1 C1 107.43(15) . . ?
C3 In1 C1 105.93(14) . . ?
C4 In1 C2 107.32(14) . . ?
C3 In1 C2 102.81(15) . . ?
C1 In1 C2 105.19(9) . . ?
C4 In1 Ce1 118.73(13) . . ?
C3 In1 Ce1 114.81(13) . . ?
C1 In1 Ce1 52.81(6) . . ?
C2 In1 Ce1 52.38(7) . . ?
C8 In2 C7 125.4(2) . . ?
C8 In2 C5 111.9(2) . . ?
C7 In2 C5 107.68(19) . . ?
C8 In2 C6 103.62(17) . . ?
C7 In2 C6 100.84(17) . . ?
C5 In2 C6 104.90(14) . . ?
C8 In2 Ce1 122.30(16) . . ?
C7 In2 Ce1 111.34(14) . . ?
C5 In2 Ce1 52.86(9) . . ?
C6 In2 Ce1 52.12(8) . . ?
C12 In3 C11 125.13(16) . . ?
C12 In3 C9 106.64(13) . . ?
C11 In3 C9 106.42(12) . . ?
C12 In3 C10 106.87(13) . . ?
C11 In3 C10 105.32(13) . . ?
C9 In3 C10 104.89(11) . . ?
C12 In3 Ce1 118.58(11) . . ?
C11 In3 Ce1 116.29(11) . . ?
C9 In3 Ce1 52.57(7) . . ?
C10 In3 Ce1 52.32(7) . . ?
C3 Al1 C2 112.1(4) . . ?
C3 Al1 C1 113.0(4) . . ?
C2 Al1 C1 104.6(4) . . ?
C3 Al1 C4 125.8(5) . . ?
C2 Al1 C4 100.3(3) . . ?
C1 Al1 C4 98.4(3) . . ?
C3 Al1 Ce1 123.1(4) . . ?
C2 Al1 Ce1 52.39(19) . . ?
C1 Al1 Ce1 52.66(18) . . ?
C4 Al1 Ce1 111.1(3) . . ?
C8 Al2 C7 120.0(4) . . ?
C8 Al2 C6 107.0(4) . . ?
C7 Al2 C6 105.7(4) . . ?
C8 Al2 C5 108.0(4) . . ?
C7 Al2 C5 105.8(4) . . ?
C6 Al2 C5 110.1(4) . . ?
C8 Al2 Ce1 124.9(4) . . ?
C7 Al2 Ce1 115.1(3) . . ?
C6 Al2 Ce1 54.95(19) . . ?
C5 Al2 Ce1 55.3(2) . . ?
C12 Al3 C11 121.6(4) . . ?
C12 Al3 C10 107.5(4) . . ?
C11 Al3 C10 106.4(4) . . ?
C12 Al3 C9 106.3(4) . . ?
C11 Al3 C9 106.5(3) . . ?
C10 Al3 C9 107.9(4) . . ?
C12 Al3 Ce1 120.2(3) . . ?
C11 Al3 Ce1 118.2(3) . . ?
C10 Al3 Ce1 53.85(19) . . ?
C9 Al3 Ce1 54.05(19) . . ?
C13 In4 C13 180.0 2_456 . ?
C13 In4 C15 135.5(6) 2_456 2_456 ?
C13 In4 C15 44.5(6) . 2_456 ?
C13 In4 C15 44.5(6) 2_456 . ?
C13 In4 C15 135.5(6) . . ?
C15 In4 C15 180.0(7) 2_456 . ?
C13 In4 C14 122.2(7) 2_456 2_456 ?
C13 In4 C14 57.8(7) . 2_456 ?
C15 In4 C14 102.1(5) 2_456 2_456 ?
C15 In4 C14 77.9(5) . 2_456 ?
C13 In4 C14 57.8(7) 2_456 . ?
C13 In4 C14 122.2(7) . . ?
C15 In4 C14 77.9(5) 2_456 . ?
C15 In4 C14 102.1(5) . . ?
C14 In4 C14 180.0 2_456 . ?

_refine_diff_density_max         2.132
_refine_diff_density_min         -2.763
_refine_diff_density_rms         0.103



_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_PW98_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2403536'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H36 In3 La'
_chemical_formula_weight         663.78

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'
In In -0.7276 1.3100 '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/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                   7.9042(2)
_cell_length_b                   14.4643(4)
_cell_length_c                   18.5115(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.7640(10)
_cell_angle_gamma                90
_cell_volume                     2109.08(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1202
_cell_measurement_theta_min      3.845
_cell_measurement_theta_max      34.23

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   0.5280
_exptl_transmission_factor_max   0.7470
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.176
_exptl_absorpt_coefficient_mu    5.206
_shelx_estimated_absorpt_T_min   0.266
_shelx_estimated_absorpt_T_max   0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_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       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67888
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.208
_diffrn_reflns_theta_max         35.437
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9315
_reflns_number_gt                8769
_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.
;

_vrf_PLAT971_3_mo_PW98_1_0m_a    
;
PROBLEM: Check Calcd Resid. Dens.  0.23Ang From La1             3.35 eA-3  
RESPONSE: Probably due to difficulties in/inefficient absorption correction.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0374P)²+5.1522P] 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         9315
_refine_ls_number_parameters     205
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.086
_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 0.6096(3) 0.44868(17) 0.72473(14) 0.0209(4) Uani 1 1 d D . . . .
H1A H 0.599(6) 0.507(3) 0.732(2) 0.031 Uiso 1 1 d . U . . .
H1B H 0.605(6) 0.423(3) 0.7716(13) 0.031 Uiso 1 1 d D U . . .
H1C H 0.711(6) 0.447(3) 0.703(2) 0.031 Uiso 1 1 d . U . . .
C2 C 0.3367(3) 0.31731(17) 0.59502(14) 0.0210(4) Uani 1 1 d D . . . .
H2A H 0.294(6) 0.265(3) 0.622(3) 0.032 Uiso 1 1 d . U . . .
H2B H 0.254(4) 0.352(3) 0.566(2) 0.032 Uiso 1 1 d D U . . .
H2C H 0.418(4) 0.299(3) 0.564(2) 0.032 Uiso 1 1 d D U . . .
C3 C 0.1632(4) 0.4536(2) 0.73242(16) 0.0253(5) Uani 1 1 d . . . . .
H3A H 0.076900 0.500502 0.718839 0.038 Uiso 1 1 calc R U . . .
H3B H 0.215586 0.466795 0.781181 0.038 Uiso 1 1 calc R U . . .
H3C H 0.109992 0.392401 0.731875 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3628(4) 0.56220(19) 0.57560(15) 0.0248(5) Uani 1 1 d . . . . .
H4A H 0.470534 0.558697 0.553119 0.037 Uiso 1 1 calc R U . . .
H4B H 0.352779 0.622865 0.598433 0.037 Uiso 1 1 calc R U . . .
H4C H 0.268355 0.553530 0.538445 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8259(3) 0.30030(18) 0.58828(14) 0.0208(4) Uani 1 1 d D . . . .
H5A H 0.704(6) 0.338(3) 0.570(2) 0.031 Uiso 1 1 d . U . . .
H5B H 0.889(5) 0.332(3) 0.6280(18) 0.031 Uiso 1 1 d D U . . .
H5C H 0.911(6) 0.303(3) 0.554(2) 0.031 Uiso 1 1 d . U . . .
C6 C 0.5934(3) 0.09542(17) 0.63957(16) 0.0223(4) Uani 1 1 d . . . . .
H6A H 0.612(6) 0.091(3) 0.687(3) 0.033 Uiso 1 1 d . U . . .
H6B H 0.473(6) 0.112(3) 0.631(2) 0.033 Uiso 1 1 d . U . . .
H6C H 0.588(6) 0.036(3) 0.617(2) 0.033 Uiso 1 1 d . U . . .
C7 C 0.6901(4) 0.1287(3) 0.45780(19) 0.0367(7) Uani 1 1 d . . . . .
H7A H 0.761765 0.160244 0.424752 0.055 Uiso 1 1 calc R U . . .
H7B H 0.576592 0.156381 0.453629 0.055 Uiso 1 1 calc R U . . .
H7C H 0.681647 0.062991 0.445085 0.055 Uiso 1 1 calc R U . . .
C8 C 1.0395(4) 0.0884(2) 0.61404(17) 0.0274(5) Uani 1 1 d . . . . .
H8A H 1.025573 0.023075 0.626283 0.041 Uiso 1 1 calc R U . . .
H8B H 1.076070 0.123144 0.658045 0.041 Uiso 1 1 calc R U . . .
H8C H 1.125290 0.094241 0.579013 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8570(3) 0.22899(19) 0.78650(15) 0.0223(4) Uani 1 1 d D . . . .
H9A H 0.928(5) 0.197(3) 0.8218(19) 0.034 Uiso 1 1 d D U . . .
H9B H 0.890(6) 0.2909(16) 0.779(3) 0.034 Uiso 1 1 d D U . . .
H9C H 0.875(6) 0.185(3) 0.7485(19) 0.034 Uiso 1 1 d D U . . .
C10 C 0.3970(3) 0.2289(2) 0.78993(15) 0.0231(4) Uani 1 1 d D . . . .
H10A H 0.333(6) 0.284(3) 0.772(3) 0.035 Uiso 1 1 d . U . . .
H10B H 0.347(6) 0.182(3) 0.753(3) 0.035 Uiso 1 1 d . U . . .
H10C H 0.323(5) 0.217(3) 0.8275(19) 0.035 Uiso 1 1 d D U . . .
C11 C 0.6785(4) 0.3404(2) 0.92750(17) 0.0302(5) Uani 1 1 d . . . . .
H11A H 0.725302 0.389261 0.898397 0.045 Uiso 1 1 calc R U . . .
H11B H 0.757259 0.327741 0.970086 0.045 Uiso 1 1 calc R U . . .
H11C H 0.568993 0.360368 0.943255 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6397(4) 0.0822(2) 0.91170(16) 0.0283(5) Uani 1 1 d . . . . .
H12A H 0.585995 0.038184 0.876641 0.042 Uiso 1 1 calc R U . . .
H12B H 0.575197 0.084488 0.954639 0.042 Uiso 1 1 calc R U . . .
H12C H 0.756279 0.062257 0.925920 0.042 Uiso 1 1 calc R U . . .
In1 In 0.35534(2) 0.45611(2) 0.65612(2) 0.01920(4) Uani 1 1 d . . . . .
In2 In 0.80080(2) 0.14288(2) 0.56734(2) 0.02096(4) Uani 1 1 d . . . . .
In3 In 0.64353(2) 0.21681(2) 0.86336(2) 0.02185(4) Uani 1 1 d . . . . .
La1 La 0.60307(2) 0.26963(2) 0.68619(2) 0.01304(3) 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 In1 2.289(3) . ?
C1 La1 2.686(2) . ?
C2 In1 2.303(3) . ?
C2 La1 2.677(2) . ?
C3 In1 2.158(3) . ?
C4 In1 2.143(3) . ?
C5 In2 2.315(3) . ?
C5 La1 2.667(2) . ?
C6 In2 2.305(3) . ?
C6 La1 2.663(2) . ?
C7 In2 2.151(3) . ?
C8 In2 2.158(3) . ?
C9 In3 2.302(3) . ?
C9 La1 2.684(3) . ?
C10 In3 2.288(3) . ?
C10 La1 2.685(3) . ?
C11 In3 2.151(3) . ?
C12 In3 2.145(3) . ?
In1 La1 3.3524(2) . ?
In2 La1 3.3489(2) . ?
In3 La1 3.3569(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
In1 C1 La1 84.34(8) . . ?
In1 C2 La1 84.26(7) . . ?
In2 C5 La1 84.14(8) . . ?
In2 C6 La1 84.46(8) . . ?
In3 C9 La1 84.27(8) . . ?
In3 C10 La1 84.52(8) . . ?
C4 In1 C3 121.90(11) . . ?
C4 In1 C1 110.24(10) . . ?
C3 In1 C1 105.61(10) . . ?
C4 In1 C2 106.67(10) . . ?
C3 In1 C2 106.67(11) . . ?
C1 In1 C2 104.42(9) . . ?
C4 In1 La1 129.95(8) . . ?
C3 In1 La1 108.11(8) . . ?
C1 In1 La1 52.86(6) . . ?
C2 In1 La1 52.62(6) . . ?
C7 In2 C8 128.06(13) . . ?
C7 In2 C6 105.39(13) . . ?
C8 In2 C6 107.41(10) . . ?
C7 In2 C5 105.91(13) . . ?
C8 In2 C5 103.42(11) . . ?
C6 In2 C5 104.54(9) . . ?
C7 In2 La1 119.75(10) . . ?
C8 In2 La1 112.14(9) . . ?
C6 In2 La1 52.31(6) . . ?
C5 In2 La1 52.40(6) . . ?
C12 In3 C11 122.00(12) . . ?
C12 In3 C10 106.04(11) . . ?
C11 In3 C10 109.21(11) . . ?
C12 In3 C9 111.33(11) . . ?
C11 In3 C9 102.14(12) . . ?
C10 In3 C9 104.98(9) . . ?
C12 In3 La1 127.65(8) . . ?
C11 In3 La1 110.35(9) . . ?
C10 In3 La1 52.76(7) . . ?
C9 In3 La1 52.70(6) . . ?
C6 La1 C5 86.56(8) . . ?
C6 La1 C2 92.26(8) . . ?
C5 La1 C2 93.33(8) . . ?
C6 La1 C9 90.96(9) . . ?
C5 La1 C9 90.49(8) . . ?
C2 La1 C9 175.14(8) . . ?
C6 La1 C10 91.21(9) . . ?
C5 La1 C10 175.31(8) . . ?
C2 La1 C10 90.88(8) . . ?
C9 La1 C10 85.42(8) . . ?
C6 La1 C1 176.49(9) . . ?
C5 La1 C1 91.20(8) . . ?
C2 La1 C1 85.17(8) . . ?
C9 La1 C1 91.76(8) . . ?
C10 La1 C1 91.22(9) . . ?
C6 La1 In2 43.23(6) . . ?
C5 La1 In2 43.45(6) . . ?
C2 La1 In2 96.46(6) . . ?
C9 La1 In2 88.38(6) . . ?
C10 La1 In2 133.91(6) . . ?
C1 La1 In2 134.64(6) . . ?
C6 La1 In1 134.99(6) . . ?
C5 La1 In1 99.38(6) . . ?
C2 La1 In1 43.12(5) . . ?
C9 La1 In1 133.16(6) . . ?
C10 La1 In1 85.12(6) . . ?
C1 La1 In1 42.80(5) . . ?
In2 La1 In1 129.008(6) . . ?
C6 La1 In3 95.69(6) . . ?
C5 La1 In3 133.40(6) . . ?
C2 La1 In3 132.89(6) . . ?
C9 La1 In3 43.03(6) . . ?
C10 La1 In3 42.72(6) . . ?
C1 La1 In3 87.81(6) . . ?
In2 La1 In3 120.364(6) . . ?
In1 La1 In3 110.625(6) . . ?

_refine_diff_density_max         3.334
_refine_diff_density_min         -1.965
_refine_diff_density_rms         0.166



_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_4a_mo_PW198_VT_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2403534'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H71 In7 La4'
_chemical_formula_weight         1803.25

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'
In In -0.7276 1.3100 '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           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.1039(7)
_cell_length_b                   22.1363(17)
_cell_length_c                   12.8721(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.459(2)
_cell_angle_gamma                90
_cell_volume                     2445.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    931
_cell_measurement_theta_min      4.413
_cell_measurement_theta_max      30.75

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   0.5890
_exptl_transmission_factor_max   0.7463
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    6.657
_shelx_estimated_absorpt_T_min   0.421
_shelx_estimated_absorpt_T_max   0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_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       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59742
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.373
_diffrn_reflns_theta_max         31.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8048
_reflns_number_gt                7470
_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.
;

_vrf_PLAT410_4a_mo_PW198_VT_0m_a 
;
PROBLEM: Short Intra H...H Contact  H2       ..H2       .       1.69 Ang.  
RESPONSE: CH2 group with the C atom on a special position.
;

_vrf_PLAT971_4a_mo_PW198_VT_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  2.30Ang From C5              5.17 eA-3  
RESPONSE: Probably due to difficulties in/inefficient absorption correction.
          These clusters often show that problem.
;
_vrf_PLAT973_4a_mo_PW198_VT_0m_a 
;
PROBLEM: Check Calcd Positive Resid. Density on       La3       1.88 eA-3  
RESPONSE: Probably due to difficulties in/inefficient absorption correction.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0237P)²+24.9032P] 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         8048
_refine_ls_number_parameters     237
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.127
_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 0.1535(7) 0.1560(3) 0.6915(5) 0.0288(13) Uani 1 1 d . . . . .
H1A H 0.087408 0.188440 0.648831 0.043 Uiso 1 1 calc R U . . .
H1B H 0.240454 0.173530 0.751096 0.043 Uiso 1 1 calc R U . . .
H1C H 0.091988 0.129986 0.723002 0.043 Uiso 1 1 calc R U . . .
C2 C 0.0447(8) 0.250000 0.4288(6) 0.0128(11) Uani 1 2 d S T P . .
H2 H -0.018(8) 0.287(3) 0.448(5) 0.019 Uiso 1 1 d . U . . .
C3 C 0.0294(7) 0.0748(3) 0.4406(5) 0.0259(12) Uani 1 1 d . . . . .
H3A H -0.037834 0.110335 0.417117 0.039 Uiso 1 1 calc R U . . .
H3B H -0.026491 0.043252 0.465516 0.039 Uiso 1 1 calc R U . . .
H3C H 0.058379 0.059698 0.378490 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3673(8) 0.0211(3) 0.6636(6) 0.0364(16) Uani 1 1 d . . . . .
H4A H 0.291801 -0.007101 0.675939 0.055 Uiso 1 1 calc R U . . .
H4B H 0.443819 0.032603 0.734511 0.055 Uiso 1 1 calc R U . . .
H4C H 0.420843 0.001571 0.617858 0.055 Uiso 1 1 calc R U . . .
C5 C 0.3845(6) 0.1687(2) 0.5078(4) 0.0146(9) Uani 1 1 d D . . . .
H5 H 0.417(8) 0.139(2) 0.465(5) 0.022 Uiso 1 1 d D U . . .
C6 C 0.7401(9) 0.250000 0.6221(6) 0.0194(14) Uani 1 2 d DS T P . .
H6A H 0.822(6) 0.250000 0.691(3) 0.029 Uiso 1 2 d DS U P . .
H6B H 0.770(4) 0.250000 0.558(2) 0.029 Uiso 1 2 d DS U P . .
C7 C 0.7409(8) 0.0794(3) 0.6241(6) 0.0323(13) Uani 1 1 d . . . . .
H7A H 0.661920 0.048337 0.592808 0.048 Uiso 1 1 calc R U . . .
H7B H 0.812863 0.065519 0.695093 0.048 Uiso 1 1 calc R U . . .
H7C H 0.798890 0.087162 0.573543 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5863(8) 0.1712(4) 0.8062(5) 0.0330(14) Uani 1 1 d . . . . .
H8A H 0.497551 0.198233 0.796797 0.050 Uiso 1 1 calc R U . . .
H8B H 0.679180 0.188057 0.861508 0.050 Uiso 1 1 calc R U . . .
H8C H 0.563363 0.131441 0.830675 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2666(8) 0.250000 0.2496(6) 0.0135(12) Uani 1 2 d S T P . .
C10 C 0.6276(6) 0.3407(3) 0.3138(5) 0.0220(11) Uani 1 1 d . . . . .
H10A H 0.682643 0.372632 0.288917 0.033 Uiso 1 1 calc R U . . .
H10B H 0.684373 0.302515 0.319589 0.033 Uiso 1 1 calc R U . . .
H10C H 0.621175 0.351416 0.385994 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4008(9) 0.3367(4) 0.0283(6) 0.0397(17) Uani 1 1 d . . . . .
H11A H 0.296968 0.342442 -0.026147 0.060 Uiso 1 1 calc R U . . .
H11B H 0.446771 0.299430 0.011576 0.060 Uiso 1 1 calc R U . . .
H11C H 0.467237 0.371081 0.025747 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2747(6) 0.4162(3) 0.2278(5) 0.0237(11) Uani 1 1 d . . . . .
H12A H 0.321801 0.451206 0.204400 0.036 Uiso 1 1 calc R U . . .
H12B H 0.293527 0.418720 0.307193 0.036 Uiso 1 1 calc R U . . .
H12C H 0.162249 0.415921 0.188116 0.036 Uiso 1 1 calc R U . . .
C13 C -0.1148(6) 0.1736(3) 0.1297(5) 0.0212(10) Uani 1 1 d . . . . .
H13A H -0.211367 0.170400 0.066650 0.032 Uiso 1 1 calc R U . . .
H13B H -0.140070 0.181626 0.196690 0.032 Uiso 1 1 calc R U . . .
H13C H -0.056652 0.135616 0.138230 0.032 Uiso 1 1 calc R U . . .
C14 C 0.0285(11) 0.250000 -0.0684(7) 0.036(2) Uani 1 2 d S T P . .
H14A H -0.058588 0.274817 -0.113504 0.054 Uiso 0.5 1 calc R U P . .
H14B H 0.015798 0.208528 -0.096637 0.054 Uiso 0.5 1 calc R U P . .
H14C H 0.126639 0.266655 -0.071503 0.054 Uiso 0.5 1 calc R U P . .
C15 C -0.0461(13) 0.5402(5) 0.0674(8) 0.063(2) Uani 1 1 d . U . . .
H15 H -0.075120 0.568188 0.113065 0.075 Uiso 1 1 calc R U . . .
C16 C 0.0907(12) 0.5462(4) 0.0461(7) 0.0552(18) Uani 1 1 d . U . . .
H16 H 0.155425 0.579298 0.079729 0.066 Uiso 1 1 calc R U . . .
C17 C 0.1429(13) 0.5095(5) -0.0183(8) 0.061(2) Uani 1 1 d D U . . .
H17 H 0.239(3) 0.512(5) -0.036(5) 0.074 Uiso 0.5 1 d D U P A 2
C18 C 0.293(2) 0.5169(11) -0.0355(19) 0.077(5) Uani 0.5 1 d D U P . .
H18A H 0.293(11) 0.490(6) -0.095(10) 0.115 Uiso 0.5 1 d D U P B 1
H18B H 0.376(5) 0.507(8) 0.032(6) 0.115 Uiso 0.5 1 d D U P C 1
H18C H 0.303(11) 0.558(2) -0.055(15) 0.115 Uiso 0.5 1 d D U P D 1
In1 In 0.24728(4) 0.10081(2) 0.58051(3) 0.02170(9) Uani 1 1 d . . . . .
In2 In 0.62838(4) 0.16179(2) 0.64807(3) 0.02022(8) Uani 1 1 d . . . . .
In3 In 0.38233(4) 0.33013(2) 0.18995(3) 0.01970(8) Uani 1 1 d . . . . .
In4 In 0.03181(6) 0.250000 0.10077(4) 0.01605(10) Uani 1 2 d S T P . .
La1 La 0.29782(5) 0.250000 0.61070(3) 0.01544(8) Uani 1 2 d S T P . .
La2 La 0.13507(3) 0.16733(2) 0.33031(2) 0.01201(6) Uani 1 1 d . . . . .
La3 La 0.52529(4) 0.250000 0.42352(3) 0.01061(7) Uani 1 2 d DS T P . .


_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 In1 2.253(7) . ?
C1 La1 2.837(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 La2 2.516(5) . ?
C2 La2 2.516(5) 4_565 ?
C2 La1 2.683(7) . ?
C2 H2 1.07(7) . ?
C3 In1 2.265(6) . ?
C3 La2 2.835(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 In1 2.162(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 In1 2.340(5) . ?
C5 In2 2.354(5) . ?
C5 La1 2.513(5) . ?
C5 La2 2.630(5) . ?
C5 La3 2.643(5) . ?
C5 H5 0.97(2) . ?
C6 In2 2.277(4) . ?
C6 In2 2.277(4) 4_565 ?
C6 La3 2.651(7) . ?
C6 H6A 0.96(2) . ?
C6 H6B 0.95(2) . ?
C7 In2 2.163(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 In2 2.203(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 In3 2.320(4) . ?
C9 In3 2.321(4) 4_565 ?
C9 In4 2.348(7) . ?
C9 La2 2.587(5) . ?
C9 La2 2.587(5) 4_565 ?
C9 La3 2.654(7) . ?
C10 In3 2.283(5) . ?
C10 La3 2.787(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 In3 2.147(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 In3 2.269(6) . ?
C12 La2 2.810(5) 4_565 ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 In4 2.261(6) . ?
C13 La2 2.820(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 In4 2.167(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14A 0.98(8) 4_565 ?
C14 H14B 0.980(18) 4_565 ?
C14 H14C 0.98(6) 4_565 ?
C15 C16 1.368(15) . ?
C15 C17 1.420(15) 3_565 ?
C15 H15 0.9500 . ?
C16 C17 1.355(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.462(19) . ?
C17 H17 0.974(18) . ?
C18 H17 0.5000(11) . ?
C18 H18A 0.969(19) . ?
C18 H18B 0.965(19) . ?
C18 H18C 0.966(19) . ?
In1 La1 3.3393(5) . ?
In1 La2 3.3753(5) . ?
In2 La3 3.3527(5) . ?
In2 La1 3.4836(5) . ?
In3 La2 3.3233(5) 4_565 ?
In3 La3 3.3575(5) . ?
In4 La2 3.3334(5) . ?
In4 La2 3.3335(5) 4_565 ?
La1 La3 3.6630(6) . ?
La1 La2 3.8740(5) . ?
La1 La2 3.8740(5) 4_565 ?
La2 La2 3.6600(6) 4_565 ?
La2 La3 3.8170(5) . ?
La2 H5 2.65(7) . ?
La3 H6B 2.32(4) . ?

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
In1 C1 La1 81.11(17) . . ?
In1 C1 H1A 109.5 . . ?
La1 C1 H1A 61.9 . . ?
In1 C1 H1B 109.5 . . ?
La1 C1 H1B 69.2 . . ?
H1A C1 H1B 109.5 . . ?
In1 C1 H1C 109.5 . . ?
La1 C1 H1C 168.7 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
La2 C2 La2 93.3(2) . 4_565 ?
La2 C2 La1 96.29(18) . . ?
La2 C2 La1 96.29(18) 4_565 . ?
La2 C2 H2 164(4) . . ?
La2 C2 H2 82(4) 4_565 . ?
La1 C2 H2 100(4) . . ?
In1 C3 La2 82.05(17) . . ?
In1 C3 H3A 109.5 . . ?
La2 C3 H3A 63.1 . . ?
In1 C3 H3B 109.5 . . ?
La2 C3 H3B 168.3 . . ?
H3A C3 H3B 109.5 . . ?
In1 C3 H3C 109.5 . . ?
La2 C3 H3C 67.1 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
In1 C4 H4A 109.5 . . ?
In1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
In1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
In1 C5 In2 98.29(18) . . ?
In1 C5 La1 86.88(16) . . ?
In2 C5 La1 91.33(17) . . ?
In1 C5 La2 85.34(15) . . ?
In2 C5 La2 170.5(2) . . ?
La1 C5 La2 97.70(16) . . ?
In1 C5 La3 176.5(2) . . ?
In2 C5 La3 84.06(15) . . ?
La1 C5 La3 90.49(16) . . ?
La2 C5 La3 92.74(15) . . ?
In1 C5 H5 96(4) . . ?
In2 C5 H5 90(4) . . ?
La1 C5 H5 177(4) . . ?
La2 C5 H5 81(4) . . ?
La3 C5 H5 87(4) . . ?
In2 C6 In2 118.1(3) . 4_565 ?
In2 C6 La3 85.4(2) . . ?
In2 C6 La3 85.4(2) 4_565 . ?
In2 C6 H6A 96(2) . . ?
In2 C6 H6A 96(2) 4_565 . ?
La3 C6 H6A 176(4) . . ?
In2 C6 H6B 113.5(9) . . ?
In2 C6 H6B 113.5(8) 4_565 . ?
La3 C6 H6B 60(2) . . ?
H6A C6 H6B 117(4) . . ?
In2 C7 H7A 109.5 . . ?
In2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
In2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
In2 C8 H8A 109.5 . . ?
In2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
In2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
In3 C9 In3 99.7(3) . 4_565 ?
In3 C9 In4 96.9(2) . . ?
In3 C9 In4 96.9(2) 4_565 . ?
In3 C9 La2 174.6(3) . . ?
In3 C9 La2 85.07(3) 4_565 . ?
In4 C9 La2 84.85(18) . . ?
In3 C9 La2 85.07(3) . 4_565 ?
In3 C9 La2 174.6(3) 4_565 4_565 ?
In4 C9 La2 84.85(18) . 4_565 ?
La2 C9 La2 90.1(2) . 4_565 ?
In3 C9 La3 84.61(18) . . ?
In3 C9 La3 84.61(18) 4_565 . ?
In4 C9 La3 177.6(3) . . ?
La2 C9 La3 93.48(18) . . ?
La2 C9 La3 93.48(18) 4_565 . ?
In3 C10 La3 82.29(16) . . ?
In3 C10 H10A 109.5 . . ?
La3 C10 H10A 168.2 . . ?
In3 C10 H10B 109.5 . . ?
La3 C10 H10B 66.3 . . ?
H10A C10 H10B 109.5 . . ?
In3 C10 H10C 109.5 . . ?
La3 C10 H10C 63.8 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
In3 C11 H11A 109.5 . . ?
In3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
In3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
In3 C12 La2 80.98(16) . 4_565 ?
In3 C12 H12A 109.5 . . ?
La2 C12 H12A 167.7 4_565 . ?
In3 C12 H12B 109.5 . . ?
La2 C12 H12B 59.8 4_565 . ?
H12A C12 H12B 109.5 . . ?
In3 C12 H12C 109.5 . . ?
La2 C12 H12C 71.5 4_565 . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
In4 C13 La2 81.20(15) . . ?
In4 C13 H13A 109.5 . . ?
La2 C13 H13A 169.2 . . ?
In4 C13 H13B 109.5 . . ?
La2 C13 H13B 63.7 . . ?
H13A C13 H13B 109.5 . . ?
In4 C13 H13C 109.5 . . ?
La2 C13 H13C 67.3 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
In4 C14 H14A 109.5 . . ?
In4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
In4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
In4 C14 H14A 109.5(16) . 4_565 ?
H14A C14 H14A 68.2 . 4_565 ?
H14B C14 H14A 44.2 . 4_565 ?
H14C C14 H14A 139.0 . 4_565 ?
In4 C14 H14B 109.5(4) . 4_565 ?
H14A C14 H14B 44.2 . 4_565 ?
H14B C14 H14B 139.0 . 4_565 ?
H14C C14 H14B 68.2 . 4_565 ?
H14A C14 H14B 109.5 4_565 4_565 ?
In4 C14 H14C 109.5(13) . 4_565 ?
H14A C14 H14C 139.0 . 4_565 ?
H14B C14 H14C 68.2 . 4_565 ?
H14C C14 H14C 44.2 . 4_565 ?
H14A C14 H14C 109.5 4_565 4_565 ?
H14B C14 H14C 109.5 4_565 4_565 ?
C16 C15 C17 117.2(11) . 3_565 ?
C16 C15 H15 121.4 . . ?
C17 C15 H15 121.4 3_565 . ?
C17 C16 C15 126.4(10) . . ?
C17 C16 H16 116.8 . . ?
C15 C16 H16 116.8 . . ?
C16 C17 C15 116.4(10) . 3_565 ?
C16 C17 C18 124.1(14) . . ?
C15 C17 C18 119.5(15) 3_565 . ?
C16 C17 H17 129(6) . . ?
C15 C17 H17 115(6) 3_565 . ?
C18 C17 H17 5(5) . . ?
C17 C18 H17 10(10) . . ?
C17 C18 H18A 107(3) . . ?
C17 C18 H18B 109(4) . . ?
H18A C18 H18B 111(4) . . ?
C17 C18 H18C 109(3) . . ?
H18A C18 H18C 111(4) . . ?
H18B C18 H18C 110(4) . . ?
C4 In1 C1 111.4(3) . . ?
C4 In1 C3 110.5(2) . . ?
C1 In1 C3 103.1(2) . . ?
C4 In1 C5 118.2(2) . . ?
C1 In1 C5 105.8(2) . . ?
C3 In1 C5 106.70(19) . . ?
C4 In1 La1 136.3(2) . . ?
C1 In1 La1 57.08(16) . . ?
C3 In1 La1 113.19(15) . . ?
C5 In1 La1 48.73(13) . . ?
C4 In1 La2 140.4(2) . . ?
C1 In1 La2 108.09(16) . . ?
C3 In1 La2 56.30(14) . . ?
C5 In1 La2 50.96(12) . . ?
La1 In1 La2 70.470(11) . . ?
C7 In2 C8 116.6(3) . . ?
C7 In2 C6 116.5(2) . . ?
C8 In2 C6 106.2(3) . . ?
C7 In2 C5 108.4(2) . . ?
C8 In2 C5 107.0(2) . . ?
C6 In2 C5 100.7(2) . . ?
C7 In2 La3 112.19(19) . . ?
C8 In2 La3 131.0(2) . . ?
C6 In2 La3 52.01(18) . . ?
C5 In2 La3 51.64(12) . . ?
C7 In2 La1 151.77(19) . . ?
C8 In2 La1 70.52(19) . . ?
C6 In2 La1 84.65(17) . . ?
C5 In2 La1 46.16(12) . . ?
La3 In2 La1 64.765(11) . . ?
C11 In3 C12 109.3(3) . . ?
C11 In3 C10 107.2(3) . . ?
C12 In3 C10 99.0(2) . . ?
C11 In3 C9 124.3(3) . . ?
C12 In3 C9 107.15(19) . . ?
C10 In3 C9 107.1(2) . . ?
C11 In3 La2 144.2(2) . 4_565 ?
C12 In3 La2 56.62(14) . 4_565 ?
C10 In3 La2 107.51(15) . 4_565 ?
C9 In3 La2 50.85(13) . 4_565 ?
C11 In3 La3 140.4(2) . . ?
C12 In3 La3 108.53(15) . . ?
C10 In3 La3 55.36(14) . . ?
C9 In3 La3 51.91(16) . . ?
La2 In3 La3 69.685(12) 4_565 . ?
C14 In4 C13 110.7(2) . . ?
C14 In4 C13 110.7(2) . 4_565 ?
C13 In4 C13 96.8(3) . 4_565 ?
C14 In4 C9 121.6(3) . . ?
C13 In4 C9 107.02(17) . . ?
C13 In4 C9 107.02(17) 4_565 . ?
C14 In4 La2 142.74(11) . . ?
C13 In4 La2 56.71(14) . . ?
C13 In4 La2 105.81(14) 4_565 . ?
C9 In4 La2 50.61(12) . . ?
C14 In4 La2 142.74(11) . 4_565 ?
C13 In4 La2 105.81(14) . 4_565 ?
C13 In4 La2 56.71(14) 4_565 4_565 ?
C9 In4 La2 50.61(12) . 4_565 ?
La2 In4 La2 66.595(14) . 4_565 ?
C5 La1 C5 91.5(2) 4_565 . ?
C5 La1 C2 82.49(15) 4_565 . ?
C5 La1 C2 82.49(15) . . ?
C5 La1 C1 169.69(17) 4_565 . ?
C5 La1 C1 86.16(18) . . ?
C2 La1 C1 87.24(16) . . ?
C5 La1 C1 86.16(18) 4_565 4_565 ?
C5 La1 C1 169.69(17) . 4_565 ?
C2 La1 C1 87.24(16) . 4_565 ?
C1 La1 C1 94.4(3) . 4_565 ?
C5 La1 In1 44.40(11) 4_565 4_565 ?
C5 La1 In1 134.62(11) . 4_565 ?
C2 La1 In1 81.573(10) . 4_565 ?
C1 La1 In1 134.87(13) . 4_565 ?
C1 La1 In1 41.80(14) 4_565 4_565 ?
C5 La1 In1 134.62(11) 4_565 . ?
C5 La1 In1 44.40(11) . . ?
C2 La1 In1 81.573(10) . . ?
C1 La1 In1 41.80(14) . . ?
C1 La1 In1 134.86(13) 4_565 . ?
In1 La1 In1 163.002(19) 4_565 . ?
C5 La1 In2 93.77(11) 4_565 . ?
C5 La1 In2 42.50(11) . . ?
C2 La1 In2 124.89(10) . . ?
C1 La1 In2 91.28(13) . . ?
C1 La1 In2 147.63(13) 4_565 . ?
In1 La1 In2 130.514(14) 4_565 . ?
In1 La1 In2 62.672(10) . . ?
C5 La1 In2 42.50(11) 4_565 4_565 ?
C5 La1 In2 93.77(11) . 4_565 ?
C2 La1 In2 124.89(11) . 4_565 ?
C1 La1 In2 147.64(13) . 4_565 ?
C1 La1 In2 91.28(13) 4_565 4_565 ?
In1 La1 In2 62.672(10) 4_565 4_565 ?
In1 La1 In2 130.514(14) . 4_565 ?
In2 La1 In2 68.183(17) . 4_565 ?
C5 La1 La3 46.18(11) 4_565 . ?
C5 La1 La3 46.18(11) . . ?
C2 La1 La3 86.31(14) . . ?
C1 La1 La3 132.34(14) . . ?
C1 La1 La3 132.34(14) 4_565 . ?
In1 La1 La3 90.552(10) 4_565 . ?
In1 La1 La3 90.552(10) . . ?
In2 La1 La3 55.888(10) . . ?
In2 La1 La3 55.888(10) 4_565 . ?
C5 La1 La2 86.39(11) 4_565 . ?
C5 La1 La2 42.29(11) . . ?
C2 La1 La2 40.21(10) . . ?
C1 La1 La2 85.13(14) . . ?
C1 La1 La2 127.45(13) 4_565 . ?
In1 La1 La2 111.326(13) 4_565 . ?
In1 La1 La2 55.200(9) . . ?
In2 La1 La2 84.756(10) . . ?
In2 La1 La2 115.985(13) 4_565 . ?
La3 La1 La2 60.777(10) . . ?
C5 La1 La2 42.29(11) 4_565 4_565 ?
C5 La1 La2 86.39(11) . 4_565 ?
C2 La1 La2 40.21(10) . 4_565 ?
C1 La1 La2 127.45(13) . 4_565 ?
C1 La1 La2 85.13(14) 4_565 4_565 ?
In1 La1 La2 55.200(9) 4_565 4_565 ?
In1 La1 La2 111.327(13) . 4_565 ?
In2 La1 La2 115.986(13) . 4_565 ?
In2 La1 La2 84.755(10) 4_565 4_565 ?
La3 La1 La2 60.777(9) . 4_565 ?
La2 La1 La2 56.379(11) . 4_565 ?
C2 La2 C9 87.76(16) . . ?
C2 La2 C5 83.51(19) . . ?
C9 La2 C5 87.68(18) . . ?
C2 La2 C12 172.14(18) . 4_565 ?
C9 La2 C12 86.25(17) . 4_565 ?
C5 La2 C12 91.17(16) . 4_565 ?
C2 La2 C13 97.26(19) . . ?
C9 La2 C13 86.43(18) . . ?
C5 La2 C13 174.02(16) . . ?
C12 La2 C13 87.44(17) 4_565 . ?
C2 La2 C3 92.89(18) . . ?
C9 La2 C3 172.49(19) . . ?
C5 La2 C3 84.96(16) . . ?
C12 La2 C3 92.39(19) 4_565 . ?
C13 La2 C3 100.90(17) . . ?
C2 La2 In3 131.02(12) . 4_565 ?
C9 La2 In3 44.08(11) . 4_565 ?
C5 La2 In3 85.79(11) . 4_565 ?
C12 La2 In3 42.39(13) 4_565 4_565 ?
C13 La2 In3 89.27(11) . 4_565 ?
C3 La2 In3 133.50(13) . 4_565 ?
C2 La2 In4 90.26(13) . . ?
C9 La2 In4 44.54(15) . . ?
C5 La2 In4 132.10(11) . . ?
C12 La2 In4 89.04(13) 4_565 . ?
C13 La2 In4 42.09(11) . . ?
C3 La2 In4 142.89(12) . . ?
In3 La2 In4 63.315(12) 4_565 . ?
C2 La2 In1 83.24(13) . . ?
C9 La2 In1 131.18(15) . . ?
C5 La2 In1 43.70(11) . . ?
C12 La2 In1 96.92(13) 4_565 . ?
C13 La2 In1 142.26(11) . . ?
C3 La2 In1 41.64(12) . . ?
In3 La2 In1 118.790(13) 4_565 . ?
In4 La2 In1 172.571(13) . . ?
C2 La2 La2 43.34(11) . 4_565 ?
C9 La2 La2 44.97(11) . 4_565 ?
C5 La2 La2 89.36(11) . 4_565 ?
C12 La2 La2 131.16(13) 4_565 4_565 ?
C13 La2 La2 87.18(12) . 4_565 ?
C3 La2 La2 136.23(14) . 4_565 ?
In3 La2 La2 89.031(8) 4_565 4_565 ?
In4 La2 La2 56.703(7) . 4_565 ?
In1 La2 La2 115.868(9) . 4_565 ?
C2 La2 La3 85.37(14) . . ?
C9 La2 La3 43.95(15) . . ?
C5 La2 La3 43.76(11) . . ?
C12 La2 La3 86.78(12) 4_565 . ?
C13 La2 La3 130.31(11) . . ?
C3 La2 La3 128.62(12) . . ?
In3 La2 La3 55.580(10) 4_565 . ?
In4 La2 La3 88.484(11) . . ?
In1 La2 La3 87.425(10) . . ?
La2 La2 La3 61.352(5) 4_565 . ?
C2 La2 La1 43.50(15) . . ?
C9 La2 La1 87.44(13) . . ?
C5 La2 La1 40.01(11) . . ?
C12 La2 La1 131.00(12) 4_565 . ?
C13 La2 La1 140.50(12) . . ?
C3 La2 La1 87.88(14) . . ?
In3 La2 La1 112.359(12) 4_565 . ?
In4 La2 La1 118.285(11) . . ?
In1 La2 La1 54.330(10) . . ?
La2 La2 La1 61.811(5) 4_565 . ?
La3 La2 La1 56.879(9) . . ?
C2 La2 H5 104.6(6) . . ?
C9 La2 H5 87.2(15) . . ?
C5 La2 H5 21.1(5) . . ?
C12 La2 H5 70.1(5) 4_565 . ?
C13 La2 H5 157.0(7) . . ?
C3 La2 H5 85.4(15) . . ?
In3 La2 H5 71.0(12) 4_565 . ?
In4 La2 H5 129.4(15) . . ?
In1 La2 H5 49.8(14) . . ?
La2 La2 H5 103.7(12) 4_565 . ?
La3 La2 H5 46.4(15) . . ?
La1 La2 H5 61.1(5) . . ?
C5 La3 C5 85.9(2) 4_565 . ?
C5 La3 C6 84.68(16) 4_565 . ?
C5 La3 C6 84.68(16) . . ?
C5 La3 C9 86.03(15) 4_565 . ?
C5 La3 C9 86.03(15) . . ?
C6 La3 C9 167.3(2) . . ?
C5 La3 C10 171.14(15) 4_565 4_565 ?
C5 La3 C10 90.40(17) . 4_565 ?
C6 La3 C10 102.99(16) . 4_565 ?
C9 La3 C10 85.70(15) . 4_565 ?
C5 La3 C10 90.40(17) 4_565 . ?
C5 La3 C10 171.14(15) . . ?
C6 La3 C10 102.99(16) . . ?
C9 La3 C10 85.70(15) . . ?
C10 La3 C10 92.1(3) 4_565 . ?
C5 La3 In2 44.30(10) 4_565 4_565 ?
C5 La3 In2 94.46(11) . 4_565 ?
C6 La3 In2 42.61(8) . 4_565 ?
C9 La3 In2 129.94(10) . 4_565 ?
C10 La3 In2 144.24(11) 4_565 4_565 ?
C10 La3 In2 88.43(13) . 4_565 ?
C5 La3 In2 94.46(11) 4_565 . ?
C5 La3 In2 44.30(10) . . ?
C6 La3 In2 42.61(9) . . ?
C9 La3 In2 129.94(10) . . ?
C10 La3 In2 88.43(13) 4_565 . ?
C10 La3 In2 144.24(11) . . ?
In2 La3 In2 71.239(17) 4_565 . ?
C5 La3 In3 84.90(11) 4_565 . ?
C5 La3 In3 129.12(10) . . ?
C6 La3 In3 143.59(8) . . ?
C9 La3 In3 43.48(9) . . ?
C10 La3 In3 91.26(13) 4_565 . ?
C10 La3 In3 42.36(11) . . ?
In2 La3 In3 112.210(12) 4_565 . ?
In2 La3 In3 173.401(14) . . ?
C5 La3 In3 129.12(10) 4_565 4_565 ?
C5 La3 In3 84.90(11) . 4_565 ?
C6 La3 In3 143.59(8) . 4_565 ?
C9 La3 In3 43.48(9) . 4_565 ?
C10 La3 In3 42.36(11) 4_565 4_565 ?
C10 La3 In3 91.26(13) . 4_565 ?
In2 La3 In3 173.401(14) 4_565 4_565 ?
In2 La3 In3 112.211(12) . 4_565 ?
In3 La3 In3 63.782(17) . 4_565 ?
C5 La3 La1 43.33(11) 4_565 . ?
C5 La3 La1 43.33(11) . . ?
C6 La3 La1 76.29(17) . . ?
C9 La3 La1 91.01(15) . . ?
C10 La3 La1 133.71(12) 4_565 . ?
C10 La3 La1 133.71(12) . . ?
In2 La3 La1 59.348(10) 4_565 . ?
In2 La3 La1 59.347(10) . . ?
In3 La3 La1 116.973(13) . . ?
In3 La3 La1 116.973(13) 4_565 . ?
C5 La3 La2 85.86(10) 4_565 . ?
C5 La3 La2 43.50(10) . . ?
C6 La3 La2 127.85(13) . . ?
C9 La3 La2 42.57(10) . . ?
C10 La3 La2 85.91(11) 4_565 . ?
C10 La3 La2 128.26(11) . . ?
In2 La3 La2 120.941(13) 4_565 . ?
In2 La3 La2 87.461(10) . . ?
In3 La3 La2 85.942(11) . . ?
In3 La3 La2 54.737(9) 4_565 . ?
La1 La3 La2 62.344(10) . . ?
C5 La3 H6B 99.8(4) 4_565 . ?
C5 La3 H6B 99.8(4) . . ?
C6 La3 H6B 20.8(5) . . ?
C9 La3 H6B 171.9(6) . . ?
C10 La3 H6B 88.7(4) 4_565 . ?
C10 La3 H6B 88.7(4) . . ?
In2 La3 H6B 55.6(4) 4_565 . ?
In2 La3 H6B 55.6(4) . . ?
In3 La3 H6B 131.0(4) . . ?
In3 La3 H6B 131.0(4) 4_565 . ?
La1 La3 H6B 97.1(6) . . ?
La2 La3 H6B 142.8(3) . . ?

_refine_diff_density_max         5.589
_refine_diff_density_min         -2.276
_refine_diff_density_rms         0.233



_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_PW227_0m
_database_code_depnum_ccdc_archive 'CCDC 2403538'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H60 In La N6'
_chemical_formula_weight         686.51

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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                   8.8745(8)
_cell_length_b                   21.0266(19)
_cell_length_c                   17.2739(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.987(3)
_cell_angle_gamma                90
_cell_volume                     3164.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    550
_cell_measurement_theta_min      4.914
_cell_measurement_theta_max      30.85

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   0.6668
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    2.081
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_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       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79150
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.543
_diffrn_reflns_theta_max         30.563
_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             9706
_reflns_number_gt                8264
_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 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0318P)²+3.5056P] 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         9706
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_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 0.9203(3) 0.41585(14) 0.34052(17) 0.0290(6) Uani 1 1 d . . . . .
H1A H 1.024634 0.398604 0.359355 0.035 Uiso 1 1 calc R U . . .
H1B H 0.846590 0.386935 0.359089 0.035 Uiso 1 1 calc R U . . .
C2 C 0.9097(3) 0.48093(15) 0.37724(16) 0.0295(6) Uani 1 1 d . . . . .
H2A H 0.924750 0.475723 0.435163 0.035 Uiso 1 1 calc R U . . .
H2B H 0.995220 0.507451 0.366010 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6275(3) 0.47984(14) 0.36581(16) 0.0263(5) Uani 1 1 d . . . . .
H3A H 0.585649 0.501998 0.407660 0.032 Uiso 1 1 calc R U . . .
H3B H 0.660564 0.436890 0.385573 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5022(3) 0.47334(13) 0.29370(15) 0.0229(5) Uani 1 1 d . . . . .
H4A H 0.420021 0.445756 0.306644 0.028 Uiso 1 1 calc R U . . .
H4B H 0.457113 0.515762 0.279236 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6144(3) 0.38051(11) 0.24343(16) 0.0226(5) Uani 1 1 d . . . . .
H5A H 0.539087 0.350103 0.214343 0.027 Uiso 1 1 calc R U . . .
H5B H 0.621775 0.372429 0.300494 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7691(3) 0.36835(12) 0.22204(17) 0.0254(5) Uani 1 1 d . . . . .
H6A H 0.805779 0.325937 0.242281 0.030 Uiso 1 1 calc R U . . .
H6B H 0.756322 0.367143 0.163862 0.030 Uiso 1 1 calc R U . . .
C7 C 1.0271(3) 0.39663(14) 0.2239(2) 0.0324(6) Uani 1 1 d . . . . .
H7A H 1.051831 0.352343 0.238896 0.049 Uiso 1 1 calc R U . . .
H7B H 1.113006 0.424081 0.247307 0.049 Uiso 1 1 calc R U . . .
H7C H 1.008776 0.400576 0.166383 0.049 Uiso 1 1 calc R U . . .
C8 C 0.7728(4) 0.57575(15) 0.39511(19) 0.0387(7) Uani 1 1 d . . . . .
H8A H 0.783348 0.566253 0.451432 0.058 Uiso 1 1 calc R U . . .
H8B H 0.678913 0.600478 0.377385 0.058 Uiso 1 1 calc R U . . .
H8C H 0.861753 0.600384 0.386354 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4280(3) 0.44355(13) 0.15789(16) 0.0259(5) Uani 1 1 d . . . . .
H9A H 0.462839 0.424975 0.112338 0.039 Uiso 1 1 calc R U . . .
H9B H 0.389192 0.486623 0.144780 0.039 Uiso 1 1 calc R U . . .
H9C H 0.345808 0.417229 0.171664 0.039 Uiso 1 1 calc R U . . .
C10 C 0.9601(4) 0.67596(15) 0.0992(2) 0.0352(7) Uani 1 1 d . . . . .
H10A H 0.970395 0.704344 0.054772 0.042 Uiso 1 1 calc R U . . .
H10B H 1.057734 0.652306 0.114088 0.042 Uiso 1 1 calc R U . . .
C11 C 0.9396(3) 0.71633(14) 0.16744(19) 0.0324(6) Uani 1 1 d . . . . .
H11A H 1.036860 0.739335 0.186805 0.039 Uiso 1 1 calc R U . . .
H11B H 0.859776 0.748561 0.148527 0.039 Uiso 1 1 calc R U . . .
C12 C 0.7602(3) 0.71080(14) 0.25638(19) 0.0323(6) Uani 1 1 d . . . . .
H12A H 0.783566 0.755944 0.269880 0.039 Uiso 1 1 calc R U . . .
H12B H 0.739485 0.689498 0.304383 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6185(3) 0.70808(13) 0.19467(18) 0.0300(6) Uani 1 1 d . . . . .
H13A H 0.631042 0.736943 0.151070 0.036 Uiso 1 1 calc R U . . .
H13B H 0.531503 0.724163 0.217421 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5553(3) 0.64196(15) 0.07464(17) 0.0305(6) Uani 1 1 d . . . . .
H14A H 0.467347 0.669924 0.053521 0.037 Uiso 1 1 calc R U . . .
H14B H 0.526620 0.598161 0.056569 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6905(3) 0.66238(14) 0.03916(17) 0.0298(6) Uani 1 1 d . . . . .
H15A H 0.664985 0.654985 -0.018454 0.036 Uiso 1 1 calc R U . . .
H15B H 0.705614 0.708696 0.047562 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8869(4) 0.59458(16) 0.00594(19) 0.0375(7) Uani 1 1 d . . . . .
H16A H 0.903914 0.624608 -0.034935 0.056 Uiso 1 1 calc R U . . .
H16B H 0.807399 0.563969 -0.016720 0.056 Uiso 1 1 calc R U . . .
H16C H 0.982643 0.571876 0.026498 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4332(3) 0.62417(15) 0.1842(2) 0.0359(7) Uani 1 1 d . . . . .
H17A H 0.354750 0.656470 0.166139 0.054 Uiso 1 1 calc R U . . .
H17B H 0.448648 0.620309 0.241687 0.054 Uiso 1 1 calc R U . . .
H17C H 0.399569 0.583179 0.159890 0.054 Uiso 1 1 calc R U . . .
C18 C 1.0266(4) 0.68516(17) 0.3015(2) 0.0436(8) Uani 1 1 d . . . . .
H18A H 1.002832 0.660975 0.346204 0.065 Uiso 1 1 calc R U . . .
H18B H 1.046079 0.729680 0.317074 0.065 Uiso 1 1 calc R U . . .
H18C H 1.117949 0.667160 0.285672 0.065 Uiso 1 1 calc R U . . .
C19 C 1.0822(3) 0.54313(13) 0.20959(19) 0.0270(6) Uani 1 1 d . . . . .
H19A H 1.117548 0.587190 0.208166 0.041 Uiso 1 1 calc R U . . .
H19B H 1.112754 0.519028 0.166547 0.041 Uiso 1 1 calc R U . . .
H19C H 1.128233 0.523795 0.260195 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7237(3) 0.47493(13) 0.06692(15) 0.0237(5) Uani 1 1 d . . . . .
H20A H 0.643631 0.496629 0.029258 0.036 Uiso 1 1 calc R U . . .
H20B H 0.686450 0.433044 0.079562 0.036 Uiso 1 1 calc R U . . .
H20C H 0.815409 0.469737 0.043628 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6936(3) 0.42180(14) 0.56619(16) 0.0296(6) Uani 1 1 d . . . . .
H21A H 0.633093 0.458831 0.544263 0.044 Uiso 1 1 calc R U . . .
H21B H 0.796865 0.424732 0.554129 0.044 Uiso 1 1 calc R U . . .
H21C H 0.700692 0.420758 0.623497 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5382(4) 0.26861(14) 0.60773(17) 0.0302(6) Uani 1 1 d . . . . .
H22A H 0.571194 0.225567 0.596937 0.045 Uiso 1 1 calc R U . . .
H22B H 0.428364 0.268284 0.609227 0.045 Uiso 1 1 calc R U . . .
H22C H 0.596212 0.283108 0.658700 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7422(3) 0.28377(13) 0.45103(18) 0.0298(6) Uani 1 1 d . . . . .
H23A H 0.756888 0.240037 0.470638 0.045 Uiso 1 1 calc R U . . .
H23B H 0.841036 0.305985 0.460494 0.045 Uiso 1 1 calc R U . . .
H23C H 0.699866 0.283139 0.394320 0.045 Uiso 1 1 calc R U . . .
C24 C 0.3604(3) 0.35757(13) 0.43340(16) 0.0260(5) Uani 1 1 d . . . . .
H24A H 0.276092 0.334833 0.450562 0.039 Uiso 1 1 calc R U . . .
H24B H 0.365849 0.344824 0.379439 0.039 Uiso 1 1 calc R U . . .
H24C H 0.342208 0.403483 0.434939 0.039 Uiso 1 1 calc R U . . .
N1 N 0.8882(2) 0.41599(10) 0.25287(13) 0.0213(4) Uani 1 1 d . . . . .
N2 N 0.7641(3) 0.51568(11) 0.35013(13) 0.0250(5) Uani 1 1 d . . . . .
N3 N 0.5573(2) 0.44627(10) 0.22537(12) 0.0184(4) Uani 1 1 d . . . . .
N4 N 0.8368(2) 0.62979(10) 0.07092(13) 0.0223(4) Uani 1 1 d . . . . .
N5 N 0.5786(2) 0.64307(10) 0.16134(13) 0.0211(4) Uani 1 1 d . . . . .
N6 N 0.8958(3) 0.68167(11) 0.23493(14) 0.0257(5) Uani 1 1 d . . . . .
In1 In 0.58074(2) 0.33386(2) 0.51354(2) 0.02184(5) Uani 1 1 d . . . . .
La1 La 0.79121(2) 0.54153(2) 0.19366(2) 0.01430(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 N1 1.486(4) . ?
C1 C2 1.519(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.481(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.495(3) . ?
C3 C4 1.510(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.475(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N3 1.485(3) . ?
C5 C6 1.510(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.479(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N1 1.473(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.477(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N3 1.473(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N4 1.474(4) . ?
C10 C11 1.491(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N6 1.488(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N6 1.459(4) . ?
C12 C13 1.487(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N5 1.499(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N5 1.472(4) . ?
C14 C15 1.509(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N4 1.478(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.482(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N5 1.474(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N6 1.473(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 La1 2.544(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 La1 2.572(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 In1 2.214(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 In1 2.215(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 In1 2.217(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 In1 2.227(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N1 La1 2.902(2) . ?
N2 La1 2.812(2) . ?
N3 La1 3.009(2) . ?
N4 La1 2.904(2) . ?
N5 La1 2.833(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
N1 C1 C2 114.1(2) . . ?
N1 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
N2 C2 C1 115.6(2) . . ?
N2 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
N2 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
N2 C3 C4 113.0(2) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 113.0(2) . . ?
N3 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 C6 113.3(2) . . ?
N3 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N1 C6 C5 114.7(2) . . ?
N1 C6 H6A 108.6 . . ?
C5 C6 H6A 108.6 . . ?
N1 C6 H6B 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 116.3(2) . . ?
N4 C10 H10A 108.2 . . ?
C11 C10 H10A 108.2 . . ?
N4 C10 H10B 108.2 . . ?
C11 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
N6 C11 C10 115.5(2) . . ?
N6 C11 H11A 108.4 . . ?
C10 C11 H11A 108.4 . . ?
N6 C11 H11B 108.4 . . ?
C10 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
N6 C12 C13 115.3(2) . . ?
N6 C12 H12A 108.4 . . ?
C13 C12 H12A 108.4 . . ?
N6 C12 H12B 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 N5 114.6(2) . . ?
C12 C13 H13A 108.6 . . ?
N5 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
N5 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
N5 C14 C15 116.1(2) . . ?
N5 C14 H14A 108.3 . . ?
C15 C14 H14A 108.3 . . ?
N5 C14 H14B 108.3 . . ?
C15 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
N4 C15 C14 115.3(2) . . ?
N4 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
N4 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
La1 C19 H19A 109.5 . . ?
La1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
La1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
La1 C20 H20A 109.5 . . ?
La1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
La1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
In1 C21 H21A 109.5 . . ?
In1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
In1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
In1 C22 H22A 109.5 . . ?
In1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
In1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
In1 C23 H23A 109.5 . . ?
In1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
In1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
In1 C24 H24A 109.5 . . ?
In1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
In1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 N1 C6 106.1(2) . . ?
C7 N1 C1 109.6(2) . . ?
C6 N1 C1 110.5(2) . . ?
C7 N1 La1 110.06(16) . . ?
C6 N1 La1 110.21(14) . . ?
C1 N1 La1 110.32(16) . . ?
C8 N2 C2 107.5(2) . . ?
C8 N2 C3 107.4(2) . . ?
C2 N2 C3 112.5(2) . . ?
C8 N2 La1 109.57(17) . . ?
C2 N2 La1 99.78(15) . . ?
C3 N2 La1 119.49(15) . . ?
C9 N3 C4 108.7(2) . . ?
C9 N3 C5 108.3(2) . . ?
C4 N3 C5 110.1(2) . . ?
C9 N3 La1 110.02(15) . . ?
C4 N3 La1 103.54(14) . . ?
C5 N3 La1 115.98(14) . . ?
C10 N4 C15 111.2(2) . . ?
C10 N4 C16 105.6(2) . . ?
C15 N4 C16 108.6(2) . . ?
C10 N4 La1 112.14(17) . . ?
C15 N4 La1 109.41(15) . . ?
C16 N4 La1 109.72(16) . . ?
C14 N5 C17 107.9(2) . . ?
C14 N5 C13 112.5(2) . . ?
C17 N5 C13 107.3(2) . . ?
C14 N5 La1 98.48(15) . . ?
C17 N5 La1 109.15(16) . . ?
C13 N5 La1 120.79(15) . . ?
C12 N6 C18 110.2(3) . . ?
C12 N6 C11 110.2(2) . . ?
C18 N6 C11 107.6(2) . . ?
C21 In1 C22 110.04(11) . . ?
C21 In1 C23 108.25(11) . . ?
C22 In1 C23 106.25(11) . . ?
C21 In1 C24 110.08(10) . . ?
C22 In1 C24 110.05(11) . . ?
C23 In1 C24 112.08(11) . . ?
C19 La1 C20 99.56(9) . . ?
C19 La1 N2 99.76(9) . . ?
C20 La1 N2 131.64(8) . . ?
C19 La1 N5 129.44(7) . . ?
C20 La1 N5 101.79(8) . . ?
N2 La1 N5 99.17(7) . . ?
C19 La1 N1 75.36(7) . . ?
C20 La1 N1 79.05(7) . . ?
N2 La1 N1 63.85(7) . . ?
N5 La1 N1 153.72(6) . . ?
C19 La1 N4 77.92(8) . . ?
C20 La1 N4 76.62(7) . . ?
N2 La1 N4 151.02(6) . . ?
N5 La1 N4 63.56(6) . . ?
N1 La1 N4 139.96(6) . . ?
C19 La1 N3 135.26(7) . . ?
C20 La1 N3 74.68(7) . . ?
N2 La1 N3 60.53(6) . . ?
N5 La1 N3 94.64(6) . . ?
N1 La1 N3 59.93(6) . . ?
N4 La1 N3 139.06(6) . . ?

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
N1 C1 C2 N2 53.8(3) . . . . ?
N2 C3 C4 N3 53.2(3) . . . . ?
N3 C5 C6 N1 50.7(3) . . . . ?
N4 C10 C11 N6 48.0(4) . . . . ?
N6 C12 C13 N5 51.4(4) . . . . ?
N5 C14 C15 N4 51.9(3) . . . . ?
C5 C6 N1 C7 -178.5(2) . . . . ?
C5 C6 N1 C1 62.8(3) . . . . ?
C5 C6 N1 La1 -59.4(2) . . . . ?
C2 C1 N1 C7 115.9(3) . . . . ?
C2 C1 N1 C6 -127.5(2) . . . . ?
C2 C1 N1 La1 -5.4(3) . . . . ?
C1 C2 N2 C8 177.1(2) . . . . ?
C1 C2 N2 C3 59.1(3) . . . . ?
C1 C2 N2 La1 -68.6(2) . . . . ?
C4 C3 N2 C8 113.5(3) . . . . ?
C4 C3 N2 C2 -128.4(2) . . . . ?
C4 C3 N2 La1 -11.9(3) . . . . ?
C3 C4 N3 C9 -178.5(2) . . . . ?
C3 C4 N3 C5 63.1(3) . . . . ?
C3 C4 N3 La1 -61.5(2) . . . . ?
C6 C5 N3 C9 109.0(2) . . . . ?
C6 C5 N3 C4 -132.3(2) . . . . ?
C6 C5 N3 La1 -15.2(3) . . . . ?
C11 C10 N4 C15 64.4(3) . . . . ?
C11 C10 N4 C16 -177.9(3) . . . . ?
C11 C10 N4 La1 -58.4(3) . . . . ?
C14 C15 N4 C10 -126.0(3) . . . . ?
C14 C15 N4 C16 118.2(3) . . . . ?
C14 C15 N4 La1 -1.5(3) . . . . ?
C15 C14 N5 C17 177.8(2) . . . . ?
C15 C14 N5 C13 59.7(3) . . . . ?
C15 C14 N5 La1 -68.8(2) . . . . ?
C12 C13 N5 C14 -127.1(3) . . . . ?
C12 C13 N5 C17 114.4(3) . . . . ?
C12 C13 N5 La1 -11.4(3) . . . . ?
C13 C12 N6 C18 -177.8(3) . . . . ?
C13 C12 N6 C11 63.5(3) . . . . ?
C10 C11 N6 C12 -128.0(3) . . . . ?
C10 C11 N6 C18 111.8(3) . . . . ?

_refine_diff_density_max         1.578
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.115



_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_4b_mo_PW176Uer_2_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2403535'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H78 In9 La5'
_chemical_formula_weight         2166.85

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'
In In -0.7276 1.3100 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.745(3)
_cell_length_b                   12.5180(16)
_cell_length_c                   23.970(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.265(2)
_cell_angle_gamma                90
_cell_volume                     6375.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    625
_cell_measurement_theta_min      2.430
_cell_measurement_theta_max      31.31

_exptl_crystal_description       needle
_exptl_crystal_colour            orang
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_F_000             3936
_exptl_transmission_factor_min   0.6980
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.920
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    6.466
_shelx_estimated_absorpt_T_min   0.066
_shelx_estimated_absorpt_T_max   0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_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       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71587
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.888
_diffrn_reflns_theta_max         30.522
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9723
_reflns_number_gt                8700
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_vrf_PLAT097_4b_mo_PW176Uer_2_0m_a_sq 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      12.58 eA-3  
RESPONSE: Bad crystal quality, additional reflections which 
          could not be assigned. 
		  Only connectivity!
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'SQUEEZE,Disorder between In/Al'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1175P)²+275.1648P] 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         9723
_refine_ls_number_parameters     237
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1887
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.3661(6) 0.3886(11) 0.0431(5) 0.042(3) Uani 1 1 d . . . . .
H1A H 0.397413 0.443495 0.058109 0.063 Uiso 1 1 calc R U . . .
H1B H 0.332604 0.419978 0.013901 0.063 Uiso 1 1 calc R U . . .
H1C H 0.386379 0.330552 0.026271 0.063 Uiso 1 1 calc R U . . .
C2 C 0.3074(5) 0.4716(10) 0.1580(5) 0.039(2) Uani 1 1 d . . . . .
H2A H 0.343163 0.520013 0.159660 0.058 Uiso 1 1 calc R U . . .
H2B H 0.302390 0.455743 0.196798 0.058 Uiso 1 1 calc R U . . .
H2C H 0.269000 0.505620 0.136485 0.058 Uiso 1 1 calc R U . . .
C3 C 0.7391(5) 0.2412(9) 0.2547(6) 0.040(2) Uani 1 1 d . . . . .
H3A H 0.767870 0.238615 0.292148 0.060 Uiso 1 1 calc R U . . .
H3B H 0.730143 0.315871 0.243512 0.060 Uiso 1 1 calc R U . . .
H3C H 0.758628 0.205744 0.226370 0.060 Uiso 1 1 calc R U . . .
C4 C 0.4051(4) 0.2350(6) 0.1764(4) 0.0223(15) Uani 1 1 d D . . . .
H4 H 0.404(6) 0.173(6) 0.152(4) 0.027 Uiso 1 1 d D U . . .
C5 C 0.5687(4) 0.2215(6) 0.1867(4) 0.0220(15) Uani 1 1 d D . . . .
H5 H 0.599(4) 0.240(9) 0.164(4) 0.026 Uiso 1 1 d D U . . .
C6 C 0.6575(6) -0.0139(8) 0.2715(7) 0.045(3) Uani 1 1 d . . . . .
H6A H 0.615216 -0.044988 0.261181 0.067 Uiso 1 1 calc R U . . .
H6B H 0.675903 -0.029787 0.311610 0.067 Uiso 1 1 calc R U . . .
H6C H 0.684001 -0.044581 0.247245 0.067 Uiso 1 1 calc R U . . .
C7 C 0.6276(8) 0.0043(16) 0.1036(9) 0.076(5) Uani 1 1 d . . . . .
H7A H 0.613487 -0.037593 0.068680 0.113 Uiso 1 1 calc R U . . .
H7B H 0.650088 -0.042248 0.134033 0.113 Uiso 1 1 calc R U . . .
H7C H 0.655819 0.061333 0.096337 0.113 Uiso 1 1 calc R U . . .
C8 C 0.4919(6) -0.0387(8) 0.1684(6) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.497287 -0.111790 0.155529 0.061 Uiso 1 1 calc R U . . .
H8B H 0.447510 -0.018360 0.157323 0.061 Uiso 1 1 calc R U . . .
H8C H 0.505652 -0.035128 0.210052 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4796(8) 0.1234(11) 0.0495(6) 0.052(3) Uani 1 1 d D . . . .
H9A H 0.475(9) 0.160(12) 0.014(4) 0.078 Uiso 1 1 d D U . . .
H9B H 0.505(8) 0.060(9) 0.052(7) 0.078 Uiso 1 1 d D U . . .
H9C H 0.440(4) 0.126(16) 0.060(8) 0.078 Uiso 1 1 d D U . . .
C10 C 0.5573(5) 0.4209(9) 0.0561(4) 0.034(2) Uani 1 1 d D . . . .
H10A H 0.525(4) 0.389(8) 0.028(4) 0.050 Uiso 1 1 d D U . . .
H10B H 0.554(5) 0.497(2) 0.060(5) 0.050 Uiso 1 1 d D U . . .
H10C H 0.599(2) 0.402(9) 0.053(5) 0.050 Uiso 1 1 d D U . . .
C11 C 0.3428(5) 0.4994(9) 0.3220(4) 0.033(2) Uani 1 1 d . . . . .
H11A H 0.341434 0.426323 0.307135 0.050 Uiso 1 1 calc R U . . .
H11B H 0.331956 0.549762 0.290103 0.050 Uiso 1 1 calc R U . . .
H11C H 0.312603 0.506583 0.346827 0.050 Uiso 1 1 calc R U . . .
C12 C 0.4129(4) 0.7027(7) 0.2336(4) 0.0263(16) Uani 1 1 d . . . . .
H12A H 0.409503 0.743296 0.198137 0.039 Uiso 1 1 calc R U . . .
H12B H 0.413175 0.752158 0.265368 0.039 Uiso 1 1 calc R U . . .
H12C H 0.376823 0.654253 0.229994 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4531(8) 0.6927(10) 0.4005(5) 0.049(3) Uani 1 1 d . . . . .
H13A H 0.415465 0.719148 0.412484 0.074 Uiso 1 1 calc R U . . .
H13B H 0.461964 0.737926 0.369849 0.074 Uiso 1 1 calc R U . . .
H13C H 0.489007 0.694472 0.433092 0.074 Uiso 1 1 calc R U . . .
C14 C 0.5064(3) 0.4718(6) 0.3178(3) 0.0168(12) Uani 1 1 d D . . . .
H14 H 0.546(2) 0.490(9) 0.342(4) 0.020 Uiso 1 1 d D U . . .
C15 C 0.2440(8) 0.2276(16) 0.0816(7) 0.068(5) Uani 1 1 d . . . . .
H15A H 0.253300 0.180450 0.051888 0.103 Uiso 1 1 calc R U . . .
H15B H 0.208457 0.274138 0.065232 0.103 Uiso 1 1 calc R U . . .
H15C H 0.233076 0.184476 0.112268 0.103 Uiso 1 1 calc R U . . .
In1 In 0.65148(3) 0.15985(5) 0.25913(3) 0.02433(14) Uani 1 1 d . . . . .
In2 In 0.43760(3) 0.53422(6) 0.37088(3) 0.02984(16) Uani 1 1 d . . . . .
In3 In 0.32439(3) 0.32285(6) 0.11541(3) 0.03521(17) Uani 1 1 d . . . . .
In4 In 0.54925(4) 0.07195(7) 0.12860(4) 0.0418(2) Uani 1 1 d . . . . .
In5 In 0.500000 0.60991(6) 0.250000 0.01573(15) Uani 1 2 d S T P . .
La1 La 0.41197(2) 0.39720(3) 0.24481(2) 0.01405(11) Uani 1 1 d D . . . .
La2 La 0.500000 0.13487(5) 0.250000 0.01972(14) Uani 1 2 d DS T P . .
La3 La 0.47772(2) 0.30984(4) 0.11476(2) 0.01995(12) 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 In3 2.273(13) . ?
C1 La3 2.835(11) . ?
C2 In3 2.192(12) . ?
C2 La1 2.892(9) . ?
C3 In1 2.183(10) . ?
C4 In3 2.310(9) . ?
C4 In1 2.365(9) 2_655 ?
C4 La3 2.559(8) . ?
C4 La1 2.594(8) . ?
C4 La2 2.720(9) . ?
C5 In4 2.318(8) . ?
C5 In1 2.349(9) . ?
C5 La3 2.582(9) . ?
C5 La2 2.584(8) . ?
C5 La1 2.723(8) 2_655 ?
C6 In1 2.196(10) . ?
C7 In4 2.101(16) . ?
C8 In4 2.211(12) . ?
C8 La2 2.904(11) . ?
C9 In4 2.254(17) . ?
C9 La3 2.815(10) . ?
C10 In2 2.237(10) 2_655 ?
C10 La3 2.817(10) . ?
C11 In2 2.187(11) . ?
C11 La1 2.916(9) . ?
C12 In5 2.186(8) . ?
C13 In2 2.110(12) . ?
C14 In2 2.297(7) . ?
C14 In5 2.357(7) . ?
C14 La3 2.569(7) 2_655 ?
C14 La1 2.575(7) . ?
C14 La1 2.722(7) 2_655 ?
C15 In3 2.129(13) . ?
In1 La1 3.2687(8) 2_655 ?
In1 La2 3.2694(7) . ?
In2 La3 3.3360(9) 2_655 ?
In2 La1 3.4159(9) . ?
In3 La3 3.3413(10) . ?
In3 La1 3.4065(9) . ?
In4 La3 3.3434(10) . ?
In4 La2 3.3999(9) . ?
In5 La1 3.2663(8) . ?
In5 La1 3.2663(8) 2_655 ?
La1 La1 3.7835(9) 2_655 ?
La1 La2 3.7898(8) . ?

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
In3 C1 La3 80.9(3) . . ?
In3 C2 La1 82.9(3) . . ?
In3 C4 In1 99.9(3) . 2_655 ?
In3 C4 La3 86.5(3) . . ?
In1 C4 La3 173.4(4) 2_655 . ?
In3 C4 La1 87.8(3) . . ?
In1 C4 La1 82.3(3) 2_655 . ?
La3 C4 La1 96.8(3) . . ?
In3 C4 La2 178.7(4) . . ?
In1 C4 La2 79.7(3) 2_655 . ?
La3 C4 La2 93.8(3) . . ?
La1 C4 La2 91.0(3) . . ?
In4 C5 In1 101.1(3) . . ?
In4 C5 La3 85.9(3) . . ?
In1 C5 La3 173.0(4) . . ?
In4 C5 La2 87.7(3) . . ?
In1 C5 La2 82.9(3) . . ?
La3 C5 La2 96.6(3) . . ?
In4 C5 La1 178.3(3) . 2_655 ?
In1 C5 La1 79.9(2) . 2_655 ?
La3 C5 La1 93.1(2) . 2_655 ?
La2 C5 La1 91.1(2) . 2_655 ?
In4 C8 La2 82.1(3) . . ?
In4 C9 La3 81.7(4) . . ?
In2 C10 La3 81.7(3) 2_655 . ?
In2 C11 La1 82.7(3) . . ?
In2 C14 In5 100.5(3) . . ?
In2 C14 La3 86.4(2) . 2_655 ?
In5 C14 La3 173.1(3) . 2_655 ?
In2 C14 La1 88.9(2) . . ?
In5 C14 La1 82.8(2) . . ?
La3 C14 La1 97.0(2) 2_655 . ?
In2 C14 La1 179.8(4) . 2_655 ?
In5 C14 La1 79.7(2) . 2_655 ?
La3 C14 La1 93.5(2) 2_655 2_655 ?
La1 C14 La1 91.1(2) . 2_655 ?
C3 In1 C6 116.2(4) . . ?
C3 In1 C5 110.5(4) . . ?
C6 In1 C5 116.1(4) . . ?
C3 In1 C4 115.3(4) . 2_655 ?
C6 In1 C4 109.3(4) . 2_655 ?
C5 In1 C4 85.9(3) . 2_655 ?
C3 In1 La1 86.7(3) . 2_655 ?
C6 In1 La1 156.5(3) . 2_655 ?
C5 In1 La1 55.10(19) . 2_655 ?
C4 In1 La1 51.85(19) 2_655 2_655 ?
C3 In1 La2 156.7(3) . . ?
C6 In1 La2 86.8(3) . . ?
C5 In1 La2 51.6(2) . . ?
C4 In1 La2 54.9(2) 2_655 . ?
La1 In1 La2 70.850(18) 2_655 . ?
C13 In2 C11 115.6(5) . . ?
C13 In2 C10 110.8(4) . 2_655 ?
C11 In2 C10 100.2(4) . 2_655 ?
C13 In2 C14 115.5(5) . . ?
C11 In2 C14 106.6(3) . . ?
C10 In2 C14 106.7(3) 2_655 . ?
C13 In2 La3 135.4(4) . 2_655 ?
C11 In2 La3 108.9(3) . 2_655 ?
C10 In2 La3 56.7(3) 2_655 2_655 ?
C14 In2 La3 50.23(18) . 2_655 ?
C13 In2 La1 139.0(3) . . ?
C11 In2 La1 57.9(2) . . ?
C10 In2 La1 110.2(3) 2_655 . ?
C14 In2 La1 48.90(18) . . ?
La3 In2 La1 69.595(18) 2_655 . ?
C15 In3 C2 116.5(6) . . ?
C15 In3 C1 110.0(5) . . ?
C2 In3 C1 100.4(5) . . ?
C15 In3 C4 115.2(6) . . ?
C2 In3 C4 106.9(3) . . ?
C1 In3 C4 106.4(4) . . ?
C15 In3 La3 135.3(6) . . ?
C2 In3 La3 108.1(3) . . ?
C1 In3 La3 56.9(3) . . ?
C4 In3 La3 49.8(2) . . ?
C15 In3 La1 139.0(5) . . ?
C2 In3 La1 57.4(2) . . ?
C1 In3 La1 111.0(3) . . ?
C4 In3 La1 49.54(19) . . ?
La3 In3 La1 69.650(18) . . ?
C7 In4 C8 115.9(6) . . ?
C7 In4 C9 108.4(7) . . ?
C8 In4 C9 101.7(5) . . ?
C7 In4 C5 116.2(5) . . ?
C8 In4 C5 107.1(4) . . ?
C9 In4 C5 106.2(4) . . ?
C7 In4 La3 136.0(6) . . ?
C8 In4 La3 107.9(3) . . ?
C9 In4 La3 56.4(3) . . ?
C5 In4 La3 50.4(2) . . ?
C7 In4 La2 139.4(6) . . ?
C8 In4 La2 57.8(3) . . ?
C9 In4 La2 112.1(3) . . ?
C5 In4 La2 49.4(2) . . ?
La3 In4 La2 69.765(19) . . ?
C12 In5 C12 115.8(5) . 2_655 ?
C12 In5 C14 115.8(3) . . ?
C12 In5 C14 110.1(3) 2_655 . ?
C12 In5 C14 110.1(3) . 2_655 ?
C12 In5 C14 115.8(3) 2_655 2_655 ?
C14 In5 C14 85.6(4) . 2_655 ?
C12 In5 La1 87.0(3) . . ?
C12 In5 La1 156.7(3) 2_655 . ?
C14 In5 La1 51.45(18) . . ?
C14 In5 La1 55.07(18) 2_655 . ?
C12 In5 La1 156.7(3) . 2_655 ?
C12 In5 La1 87.0(3) 2_655 2_655 ?
C14 In5 La1 55.07(18) . 2_655 ?
C14 In5 La1 51.45(18) 2_655 2_655 ?
La1 In5 La1 70.79(2) . 2_655 ?
C14 La1 C4 130.1(2) . . ?
C14 La1 C14 74.4(3) . 2_655 ?
C4 La1 C14 82.9(2) . 2_655 ?
C14 La1 C5 83.4(2) . 2_655 ?
C4 La1 C5 74.3(3) . 2_655 ?
C14 La1 C5 125.1(2) 2_655 2_655 ?
C14 La1 C2 139.9(3) . . ?
C4 La1 C2 82.3(3) . . ?
C14 La1 C2 89.9(3) 2_655 . ?
C5 La1 C2 133.7(3) 2_655 . ?
C14 La1 C11 81.6(3) . . ?
C4 La1 C11 140.9(3) . . ?
C14 La1 C11 133.2(3) 2_655 . ?
C5 La1 C11 90.4(3) 2_655 . ?
C2 La1 C11 83.3(3) . . ?
C14 La1 In5 45.73(16) . . ?
C4 La1 In5 128.08(18) . . ?
C14 La1 In5 45.24(15) 2_655 . ?
C5 La1 In5 128.43(18) 2_655 . ?
C2 La1 In5 97.5(3) . . ?
C11 La1 In5 89.7(2) . . ?
C14 La1 In1 128.33(16) . 2_655 ?
C4 La1 In1 45.82(19) . 2_655 ?
C14 La1 In1 128.06(15) 2_655 2_655 ?
C5 La1 In1 45.03(18) 2_655 2_655 ?
C2 La1 In1 90.5(3) . 2_655 ?
C11 La1 In1 98.4(2) . 2_655 ?
In5 La1 In1 169.245(19) . 2_655 ?
C14 La1 In3 158.31(16) . . ?
C4 La1 In3 42.65(19) . . ?
C14 La1 In3 83.98(16) 2_655 . ?
C5 La1 In3 108.23(19) 2_655 . ?
C2 La1 In3 39.7(2) . . ?
C11 La1 In3 115.7(2) . . ?
In5 La1 In3 117.847(19) . . ?
In1 La1 In3 64.82(2) 2_655 . ?
C14 La1 In2 42.24(16) . . ?
C4 La1 In2 158.3(2) . . ?
C14 La1 In2 108.24(15) 2_655 . ?
C5 La1 In2 84.09(19) 2_655 . ?
C2 La1 In2 115.5(2) . . ?
C11 La1 In2 39.4(2) . . ?
In5 La1 In2 64.710(15) . . ?
In1 La1 In2 118.07(2) 2_655 . ?
In3 La1 In2 153.81(2) . . ?
C14 La1 La1 45.99(16) . 2_655 ?
C4 La1 La1 87.90(18) . 2_655 ?
C14 La1 La1 42.87(15) 2_655 2_655 ?
C5 La1 La1 86.35(16) 2_655 2_655 ?
C2 La1 La1 132.6(2) . 2_655 ?
C11 La1 La1 127.5(2) . 2_655 ?
In5 La1 La1 54.608(11) . 2_655 ?
In1 La1 La1 114.638(13) 2_655 2_655 ?
In3 La1 La1 114.96(2) . 2_655 ?
In2 La1 La1 88.231(17) . 2_655 ?
C14 La1 La2 88.13(16) . . ?
C4 La1 La2 45.86(19) . . ?
C14 La1 La2 86.07(15) 2_655 . ?
C5 La1 La2 42.97(18) 2_655 . ?
C2 La1 La2 128.1(2) . . ?
C11 La1 La2 133.2(2) . . ?
In5 La1 La2 114.662(17) . . ?
In1 La1 La2 54.584(15) 2_655 . ?
In3 La1 La2 88.504(17) . . ?
In2 La1 La2 114.814(17) . . ?
La1 La1 La2 60.055(9) 2_655 . ?
C5 La2 C5 130.4(3) 2_655 . ?
C5 La2 C4 83.1(3) 2_655 2_655 ?
C5 La2 C4 74.5(3) . 2_655 ?
C5 La2 C4 74.5(3) 2_655 . ?
C5 La2 C4 83.1(3) . . ?
C4 La2 C4 125.1(3) 2_655 . ?
C5 La2 C8 138.6(3) 2_655 . ?
C5 La2 C8 83.0(3) . . ?
C4 La2 C8 135.3(3) 2_655 . ?
C4 La2 C8 88.8(3) . . ?
C5 La2 C8 83.0(3) 2_655 2_655 ?
C5 La2 C8 138.6(3) . 2_655 ?
C4 La2 C8 88.8(3) 2_655 2_655 ?
C4 La2 C8 135.3(3) . 2_655 ?
C8 La2 C8 83.1(5) . 2_655 ?
C5 La2 In1 128.38(19) 2_655 . ?
C5 La2 In1 45.48(19) . . ?
C4 La2 In1 45.37(18) 2_655 . ?
C4 La2 In1 127.90(18) . . ?
C8 La2 In1 91.9(2) . . ?
C8 La2 In1 96.4(2) 2_655 . ?
C5 La2 In1 45.48(19) 2_655 2_655 ?
C5 La2 In1 128.38(19) . 2_655 ?
C4 La2 In1 127.90(17) 2_655 2_655 ?
C4 La2 In1 45.38(18) . 2_655 ?
C8 La2 In1 96.4(2) . 2_655 ?
C8 La2 In1 91.9(2) 2_655 2_655 ?
In1 La2 In1 169.02(3) . 2_655 ?
C5 La2 In4 157.90(19) 2_655 . ?
C5 La2 In4 42.94(17) . . ?
C4 La2 In4 109.17(18) 2_655 . ?
C4 La2 In4 83.41(18) . . ?
C8 La2 In4 40.1(2) . . ?
C8 La2 In4 114.7(3) 2_655 . ?
In1 La2 In4 65.380(19) . . ?
In1 La2 In4 117.45(2) 2_655 . ?
C5 La2 In4 42.94(17) 2_655 2_655 ?
C5 La2 In4 157.90(19) . 2_655 ?
C4 La2 In4 83.41(18) 2_655 2_655 ?
C4 La2 In4 109.17(18) . 2_655 ?
C8 La2 In4 114.7(3) . 2_655 ?
C8 La2 In4 40.1(2) 2_655 2_655 ?
In1 La2 In4 117.446(19) . 2_655 ?
In1 La2 In4 65.379(19) 2_655 2_655 ?
In4 La2 In4 153.21(4) . 2_655 ?
C5 La2 La1 45.92(17) 2_655 . ?
C5 La2 La1 88.19(17) . . ?
C4 La2 La1 86.00(16) 2_655 . ?
C4 La2 La1 43.19(16) . . ?
C8 La2 La1 132.0(2) . . ?
C8 La2 La1 128.9(2) 2_655 . ?
In1 La2 La1 114.46(2) . . ?
In1 La2 La1 54.567(14) 2_655 . ?
In4 La2 La1 114.924(19) . . ?
In4 La2 La1 88.858(17) 2_655 . ?
C5 La2 La1 88.19(17) 2_655 2_655 ?
C5 La2 La1 45.93(17) . 2_655 ?
C4 La2 La1 43.18(16) 2_655 2_655 ?
C4 La2 La1 86.00(16) . 2_655 ?
C8 La2 La1 128.9(2) . 2_655 ?
C8 La2 La1 132.0(2) 2_655 2_655 ?
In1 La2 La1 54.566(14) . 2_655 ?
In1 La2 La1 114.458(19) 2_655 2_655 ?
In4 La2 La1 88.857(18) . 2_655 ?
In4 La2 La1 114.92(2) 2_655 2_655 ?
La1 La2 La1 59.891(17) . 2_655 ?
C4 La3 C14 86.7(2) . 2_655 ?
C4 La3 C5 86.4(3) . . ?
C14 La3 C5 86.4(2) 2_655 . ?
C4 La3 C9 95.8(4) . . ?
C14 La3 C9 171.0(4) 2_655 . ?
C5 La3 C9 85.2(4) . . ?
C4 La3 C10 171.4(3) . . ?
C14 La3 C10 84.8(3) 2_655 . ?
C5 La3 C10 94.6(3) . . ?
C9 La3 C10 92.8(4) . . ?
C4 La3 C1 85.6(3) . . ?
C14 La3 C1 95.1(3) 2_655 . ?
C5 La3 C1 171.7(3) . . ?
C9 La3 C1 93.7(4) . . ?
C10 La3 C1 93.7(4) . . ?
C4 La3 In2 130.05(17) . 2_655 ?
C14 La3 In2 43.40(16) 2_655 2_655 ?
C5 La3 In2 87.92(18) . 2_655 ?
C9 La3 In2 133.0(3) . 2_655 ?
C10 La3 In2 41.6(2) . 2_655 ?
C1 La3 In2 98.8(3) . 2_655 ?
C4 La3 In3 43.63(19) . . ?
C14 La3 In3 87.67(16) 2_655 . ?
C5 La3 In3 129.94(18) . . ?
C9 La3 In3 100.1(3) . . ?
C10 La3 In3 134.2(2) . . ?
C1 La3 In3 42.2(3) . . ?
In2 La3 In3 119.20(2) 2_655 . ?
C4 La3 In4 87.02(18) . . ?
C14 La3 In4 130.01(17) 2_655 . ?
C5 La3 In4 43.75(17) . . ?
C9 La3 In4 41.8(4) . . ?
C10 La3 In4 99.6(2) . . ?
C1 La3 In4 133.6(3) . . ?
In2 La3 In4 120.31(2) 2_655 . ?
In3 La3 In4 119.12(2) . . ?
C4 La3 La1 86.88(19) . 2_655 ?
C14 La3 La1 41.53(16) 2_655 2_655 ?
C5 La3 La1 44.88(17) . 2_655 ?
C9 La3 La1 129.8(4) . 2_655 ?
C10 La3 La1 87.8(2) . 2_655 ?
C1 La3 La1 136.4(3) . 2_655 ?
In2 La3 La1 56.180(15) 2_655 2_655 ?
In3 La3 La1 114.751(19) . 2_655 ?
In4 La3 La1 88.62(2) . 2_655 ?
C4 La3 La1 41.94(17) . . ?
C14 La3 La1 44.83(16) 2_655 . ?
C5 La3 La1 86.83(17) . . ?
C9 La3 La1 137.4(3) . . ?
C10 La3 La1 129.5(2) . . ?
C1 La3 La1 88.5(3) . . ?
In2 La3 La1 88.228(17) 2_655 . ?
In3 La3 La1 55.971(16) . . ?
In4 La3 La1 114.66(2) . . ?
La1 La3 La1 58.798(15) 2_655 . ?
C4 La3 La2 44.72(19) . . ?
C14 La3 La2 86.76(17) 2_655 . ?
C5 La3 La2 41.72(18) . . ?
C9 La3 La2 89.0(3) . . ?
C10 La3 La2 135.9(2) . . ?
C1 La3 La2 130.2(3) . . ?
In2 La3 La2 115.048(19) 2_655 . ?
In3 La3 La2 88.342(18) . . ?
In4 La3 La2 55.806(19) . . ?
La1 La3 La2 58.881(13) 2_655 . ?
La1 La3 La2 58.879(13) . . ?

_refine_diff_density_max         12.583
_refine_diff_density_min         -5.040
_refine_diff_density_rms         0.465




_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_8_mo_PW185_0m_klein
_database_code_depnum_ccdc_archive 'CCDC 2403537'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26.50 H67 Al0.39 Ce3 In3.61 O'
_chemical_formula_weight         1246.74

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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   13.1154(5)
_cell_length_b                   13.3027(5)
_cell_length_c                   14.6787(6)
_cell_angle_alpha                68.5180(10)
_cell_angle_beta                 86.7520(10)
_cell_angle_gamma                61.5310(10)
_cell_volume                     2073.04(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.671
_cell_measurement_theta_max      23.64

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_F_000             1180
_exptl_transmission_factor_min   0.5776
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    5.216
_shelx_estimated_absorpt_T_min   0.321
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_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       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90601
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.856
_diffrn_reflns_theta_max         28.689
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10663
_reflns_number_gt                9033
_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.
;
_vrf_PLAT972_8_mo_PW185_0m_klein 
;
PROBLEM: Check Calcd Resid. Dens.  0.48Ang From In7            -4.26 eA-3  
RESPONSE: For this In/Al/Ce Cluster we always have problems
          due to difficulties in/inefficient absorption correction.
;
_vrf_PLAT973_8_mo_PW185_0m_klein 
;
PROBLEM: Check Calcd Positive Resid. Density on       Ce6       8.13 eA-3  
RESPONSE: For this In/Al/Ce Cluster we always have problems
          due to difficulties in/inefficient absorption correction.
;
_vrf_PLAT975_8_mo_PW185_0m_klein 
;
PROBLEM: Check Calcd Resid. Dens.  0.60Ang From C39     .       2.09 eA-3  
RESPONSE: For this In/Al/Ce Cluster we always have problems
          due to difficulties in/inefficient absorption correction.
;
_vrf_PLAT097_8_mo_PW185_0m_klein 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       7.83 eA-3  
RESPONSE: For this In/Al/Ce Cluster we always have problems
          due to difficulties in/inefficient absorption correction.
;
_vrf_PLAT241_8_mo_PW185_0m_klein 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C16 Check 
RESPONSE: Possible disorder which could not be resolved.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Disorder In/Al'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+5.9384P] 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         10663
_refine_ls_number_parameters     413
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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 0.6546(5) 0.4265(6) 0.3941(4) 0.0467(14) Uani 1 1 d . . . . .
H1A H 0.691296 0.454845 0.428068 0.070 Uiso 1 1 calc R U . . .
H1B H 0.684676 0.337238 0.429485 0.070 Uiso 1 1 calc R U . . .
H1C H 0.569425 0.470734 0.392672 0.070 Uiso 1 1 calc R U . . .
C2 C 0.8811(4) 0.4192(4) 0.3490(4) 0.0343(10) Uani 1 1 d . . . . .
H21 H 0.963(6) 0.407(6) 0.343(4) 0.052 Uiso 1 1 d . U . . .
H22 H 0.892(5) 0.330(6) 0.356(4) 0.052 Uiso 1 1 d . U . . .
H23 H 0.877(5) 0.412(5) 0.423(5) 0.052 Uiso 1 1 d . U . . .
C3 C 0.9051(4) 0.4272(4) 0.1424(4) 0.0353(10) Uani 1 1 d . . . . .
H3A H 0.953708 0.437316 0.182872 0.053 Uiso 1 1 calc R U . . .
H3B H 0.890003 0.485692 0.073772 0.053 Uiso 1 1 calc R U . . .
H3C H 0.946208 0.342259 0.144877 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6413(4) 0.5714(4) -0.0036(3) 0.0318(9) Uani 1 1 d . . . . .
H4A H 0.635813 0.586210 -0.074104 0.048 Uiso 1 1 calc R U . . .
H4B H 0.572370 0.566950 0.022202 0.048 Uiso 1 1 calc R U . . .
H4C H 0.712326 0.493077 0.032435 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4503(4) 0.5658(5) 0.1912(4) 0.0334(10) Uani 1 1 d . . . . .
H5A H 0.458729 0.568705 0.123666 0.050 Uiso 1 1 calc R U . . .
H5B H 0.374070 0.572905 0.206763 0.050 Uiso 1 1 calc R U . . .
H5C H 0.512986 0.486973 0.237863 0.050 Uiso 1 1 calc R U . . .
C6 C 0.8817(4) 0.6388(4) 0.3618(4) 0.0293(9) Uani 1 1 d . . . . .
H6A H 0.878(5) 0.611(5) 0.427(4) 0.044 Uiso 1 1 d . U . . .
H6B H 0.864(5) 0.735(5) 0.342(4) 0.044 Uiso 1 1 d . U . . .
H6C H 0.964(5) 0.603(5) 0.354(4) 0.044 Uiso 1 1 d . U . . .
C7 C 0.8212(4) 0.7135(5) -0.0312(4) 0.0372(11) Uani 1 1 d . . . . .
H7A H 0.835045 0.690586 -0.088822 0.056 Uiso 1 1 calc R U . . .
H7B H 0.885013 0.649922 0.023257 0.056 Uiso 1 1 calc R U . . .
H7C H 0.818002 0.793500 -0.048507 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5174(5) 0.9097(5) -0.0836(4) 0.0430(12) Uani 1 1 d . . . . .
H8A H 0.523823 0.915450 -0.151916 0.064 Uiso 1 1 calc R U . . .
H8B H 0.529398 0.973383 -0.075320 0.064 Uiso 1 1 calc R U . . .
H8C H 0.439360 0.922550 -0.068657 0.064 Uiso 1 1 calc R U . . .
C9 C 0.4335(5) 0.7138(7) 0.3592(4) 0.0550(17) Uani 1 1 d . . . . .
H9A H 0.423203 0.789301 0.364661 0.083 Uiso 1 1 calc R U . . .
H9B H 0.501621 0.641497 0.405901 0.083 Uiso 1 1 calc R U . . .
H9C H 0.363231 0.706135 0.374740 0.083 Uiso 1 1 calc R U . . .
C10 C 1.1128(4) 0.5469(4) 0.1784(4) 0.0283(9) Uani 1 1 d . . . . .
H10A H 1.121(5) 0.482(5) 0.240(4) 0.042 Uiso 1 1 d . U . . .
H10B H 1.093(5) 0.524(5) 0.129(4) 0.042 Uiso 1 1 d . U . . .
H10C H 1.199(5) 0.524(5) 0.172(4) 0.042 Uiso 1 1 d . U . . .
C11 C 0.8504(4) 0.8466(4) 0.1255(4) 0.0337(10) Uani 1 1 d . . . . .
H11A H 0.841(5) 0.933(6) 0.103(4) 0.050 Uiso 1 1 d . U . . .
H11B H 0.810(5) 0.841(6) 0.185(5) 0.050 Uiso 1 1 d . U . . .
H11C H 0.806(5) 0.847(6) 0.082(5) 0.050 Uiso 1 1 d . U . . .
C12 C 1.0874(6) 0.8165(6) -0.0089(4) 0.0513(15) Uani 1 1 d . . . . .
H12A H 1.043736 0.817917 -0.061781 0.077 Uiso 1 1 calc R U . . .
H12B H 1.171107 0.759126 -0.003471 0.077 Uiso 1 1 calc R U . . .
H12C H 1.075315 0.899934 -0.024295 0.077 Uiso 1 1 calc R U . . .
C13 C 1.1064(4) 0.7769(5) 0.2542(4) 0.0368(10) Uani 1 1 d . . . . .
H13A H 1.084254 0.864380 0.233833 0.055 Uiso 1 1 calc R U . . .
H13B H 1.191882 0.725751 0.270163 0.055 Uiso 1 1 calc R U . . .
H13C H 1.070503 0.752398 0.312691 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5972(5) 0.8580(5) 0.3688(4) 0.0415(12) Uani 1 1 d . . . . .
H14A H 0.541304 0.845191 0.339411 0.062 Uiso 1 1 calc R U . . .
H14B H 0.672197 0.823451 0.344140 0.062 Uiso 1 1 calc R U . . .
H14C H 0.566330 0.947006 0.350554 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6997(5) 0.5590(5) 0.5761(4) 0.0338(10) Uani 1 1 d . . . . .
H15A H 0.774(6) 0.509(6) 0.561(5) 0.051 Uiso 1 1 d . U . . .
H15B H 0.652(5) 0.524(6) 0.567(4) 0.051 Uiso 1 1 d . U . . .
H15C H 0.721(5) 0.531(6) 0.641(5) 0.051 Uiso 1 1 d . U . . .
C16 C 0.7529(9) 0.7855(8) 0.5897(8) 0.100(3) Uani 1 1 d . U . . .
H16A H 0.739635 0.869809 0.552758 0.150 Uiso 1 1 calc R U . . .
H16B H 0.830717 0.725481 0.582739 0.150 Uiso 1 1 calc R U . . .
H16C H 0.748384 0.771683 0.659793 0.150 Uiso 1 1 calc R U . . .
C17 C 0.4575(7) 0.8238(6) 0.5813(5) 0.0648(18) Uani 1 1 d . U . . .
H17A H 0.411457 0.913874 0.561786 0.097 Uiso 1 1 calc R U . . .
H17B H 0.469892 0.783030 0.653628 0.097 Uiso 1 1 calc R U . . .
H17C H 0.415116 0.796029 0.552567 0.097 Uiso 1 1 calc R U . . .
C18 C 0.3178(4) 0.8958(5) 0.1071(4) 0.0466(14) Uani 1 1 d . . . . .
H18A H 0.338138 0.961955 0.089078 0.070 Uiso 1 1 calc R U . . .
H18B H 0.248487 0.916790 0.141008 0.070 Uiso 1 1 calc R U . . .
H18C H 0.300825 0.887040 0.047105 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6545(3) 0.6854(4) 0.1852(3) 0.0232(8) Uani 1 1 d . . . . .
H19 H 0.643(5) 0.771(5) 0.180(4) 0.035 Uiso 1 1 d . U . . .
C20 C 0.8293(6) 0.1510(5) 0.2767(4) 0.0449(13) Uani 1 1 d . . . . .
H20A H 0.838618 0.144743 0.345348 0.054 Uiso 1 1 calc R U . . .
H20B H 0.902833 0.140402 0.249241 0.054 Uiso 1 1 calc R U . . .
C21 C 0.8043(6) 0.0564(6) 0.2755(8) 0.082(3) Uani 1 1 d . . . . .
H21A H 0.873732 -0.008909 0.261643 0.099 Uiso 1 1 calc R U . . .
H21B H 0.785380 0.017504 0.340850 0.099 Uiso 1 1 calc R U . . .
C22 C 0.7061(6) 0.1131(6) 0.1999(5) 0.0569(16) Uani 1 1 d . . . . .
H22A H 0.646936 0.088406 0.226916 0.068 Uiso 1 1 calc R U . . .
H22B H 0.732439 0.086797 0.143901 0.068 Uiso 1 1 calc R U . . .
C23 C 0.6554(5) 0.2491(6) 0.1664(5) 0.0476(14) Uani 1 1 d . . . . .
H23A H 0.651533 0.286788 0.093761 0.057 Uiso 1 1 calc R U . . .
H23B H 0.575082 0.286519 0.183306 0.057 Uiso 1 1 calc R U . . .
Ce1 Ce 0.70367(2) 0.47152(2) 0.21159(2) 0.02656(6) Uani 1 1 d . . . . .
Ce2 Ce 0.87813(2) 0.61456(2) 0.18889(2) 0.02130(6) Uani 1 1 d . . . . .
Ce3 Ce 0.68798(2) 0.61713(2) 0.37573(2) 0.02504(6) Uani 1 1 d . . . . .
In4 In 0.46207(2) 0.72439(3) 0.20354(2) 0.02399(7) Uani 1 1 d . . . . .
In3 In 0.64910(3) 0.72829(3) 0.01628(2) 0.02511(7) Uani 1 1 d . . . . .
In1 In 1.04688(7) 0.75131(8) 0.13690(5) 0.02436(15) Uani 0.827(2) 1 d . U P . .
In2 In 0.62380(9) 0.76317(9) 0.53336(11) 0.0351(2) Uani 0.777(2) 1 d . U P . .
Al1 Al 1.0308(19) 0.761(2) 0.1186(14) 0.02436(15) Uani 0.173(2) 1 d . U P . .
Al2 Al 0.6021(18) 0.7829(18) 0.5357(19) 0.0351(2) Uani 0.223(2) 1 d . U P . .
O1 O 0.7320(3) 0.2704(3) 0.2170(2) 0.0339(7) Uani 1 1 d . . . . .
C1_1 C 1.1708(11) -0.0262(13) 0.3867(9) 0.057(3) Uani 0.5 1 d D U P A -1
H1A_1 H 1.199454 -0.102851 0.375284 0.086 Uiso 0.5 1 calc R U P A -1
H1B_1 H 1.234543 -0.030822 0.422750 0.086 Uiso 0.5 1 calc R U P A -1
H1C_1 H 1.143309 0.044539 0.322983 0.086 Uiso 0.5 1 calc R U P A -1
C2_1 C 1.0690(9) -0.0099(9) 0.4480(8) 0.032(2) Uani 0.5 1 d D U P A -1
C3_1 C 1.0175(9) 0.0867(10) 0.4811(9) 0.032(2) Uani 0.5 1 d D U P A -1
H3_1 H 1.044329 0.145292 0.464543 0.038 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.9273(10) 0.0985(12) 0.5382(10) 0.037(3) Uani 0.5 1 d D U P A -1
H4_1 H 0.894939 0.163286 0.562147 0.045 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.8843(11) 0.0168(11) 0.5606(10) 0.041(3) Uani 0.5 1 d D U P A -1
H5_1 H 0.822334 0.025043 0.599185 0.049 Uiso 0.5 1 calc R U P A -1
C6_1 C 0.9337(10) -0.0778(11) 0.5253(10) 0.041(3) Uani 0.5 1 d D U P A -1
H6_1 H 0.903599 -0.133297 0.538762 0.049 Uiso 0.5 1 calc R U P A -1
C7_1 C 1.0253(10) -0.0925(10) 0.4712(10) 0.035(2) Uani 0.5 1 d D U P A -1
H7_1 H 1.059137 -0.159264 0.449534 0.042 Uiso 0.5 1 calc R U P A -1


_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 Ce1 2.636(5) . ?
C1 Ce3 2.691(5) . ?
C2 Ce2 2.779(5) . ?
C2 Ce3 2.791(5) . ?
C2 Ce1 2.816(5) . ?
C3 Ce1 2.648(4) . ?
C3 Ce2 2.679(5) . ?
C4 In3 2.259(5) . ?
C4 Ce1 2.932(5) . ?
C5 In4 2.258(5) . ?
C5 Ce1 2.927(5) . ?
C6 Ce2 2.678(5) . ?
C6 Ce3 2.680(4) . ?
C7 In3 2.262(4) . ?
C7 Ce2 2.991(5) . ?
C8 In3 2.163(5) . ?
C9 In4 2.259(5) . ?
C9 Ce3 2.937(6) . ?
C10 In1 2.262(5) . ?
C10 Al1 2.32(2) . ?
C10 Ce2 2.777(4) . ?
C11 Al1 2.10(2) . ?
C11 In1 2.248(5) . ?
C11 Ce2 2.719(5) . ?
C12 Al1 1.99(2) . ?
C12 In1 2.137(5) . ?
C13 In1 2.128(5) . ?
C13 Al1 2.394(19) . ?
C14 In2 2.235(5) . ?
C14 Al2 2.27(3) . ?
C14 Ce3 2.799(5) . ?
C15 In2 2.237(5) . ?
C15 Al2 2.45(2) . ?
C15 Ce3 2.747(5) . ?
C16 In2 2.112(7) . ?
C16 Al2 2.19(2) . ?
C17 Al2 1.87(2) . ?
C17 In2 2.114(7) . ?
C18 In4 2.148(5) . ?
C19 In3 2.329(4) . ?
C19 In4 2.343(4) . ?
C19 Ce1 2.477(4) . ?
C19 Ce3 2.596(4) . ?
C19 Ce2 2.615(4) . ?
C20 O1 1.447(6) . ?
C20 C21 1.450(8) . ?
C21 C22 1.443(10) . ?
C22 C23 1.481(9) . ?
C23 O1 1.468(5) . ?
Ce1 O1 2.491(3) . ?
Ce1 In4 3.3105(4) . ?
Ce1 In3 3.3359(4) . ?
Ce1 Ce2 3.5449(3) . ?
Ce1 Ce3 3.5470(4) . ?
Ce2 Al1 3.30(2) . ?
Ce2 In1 3.3794(9) . ?
Ce2 In3 3.3842(4) . ?
Ce2 Ce3 3.5992(3) . ?
Ce3 In2 3.3688(12) . ?
Ce3 In4 3.3735(4) . ?
Ce3 Al2 3.57(2) . ?
C1_1 C2_1 1.540(15) . ?
C2_1 C3_1 1.392(10) . ?
C2_1 C7_1 1.398(11) . ?
C3_1 C4_1 1.391(11) . ?
C4_1 C5_1 1.382(11) . ?
C5_1 C6_1 1.390(11) . ?
C6_1 C7_1 1.376(11) . ?

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
Ce1 C1 Ce3 83.49(13) . . ?
Ce2 C2 Ce3 80.51(13) . . ?
Ce2 C2 Ce1 78.64(13) . . ?
Ce3 C2 Ce1 78.49(13) . . ?
Ce1 C3 Ce2 83.43(13) . . ?
In3 C4 Ce1 78.81(13) . . ?
In4 C5 Ce1 78.17(12) . . ?
Ce2 C6 Ce3 84.40(13) . . ?
In3 C7 Ce2 78.88(14) . . ?
In4 C9 Ce3 79.81(15) . . ?
In1 C10 Al1 7.3(4) . . ?
In1 C10 Ce2 83.56(13) . . ?
Al1 C10 Ce2 80.0(5) . . ?
Al1 C11 In1 6.8(5) . . ?
Al1 C11 Ce2 85.4(6) . . ?
In1 C11 Ce2 85.19(15) . . ?
Al1 C12 In1 7.2(5) . . ?
In1 C13 Al1 3.4(6) . . ?
In2 C14 Al2 7.4(5) . . ?
In2 C14 Ce3 83.21(15) . . ?
Al2 C14 Ce3 89.0(5) . . ?
In2 C15 Al2 4.8(6) . . ?
In2 C15 Ce3 84.38(15) . . ?
Al2 C15 Ce3 86.6(6) . . ?
In2 C16 Al2 7.5(5) . . ?
Al2 C17 In2 4.4(7) . . ?
In3 C19 In4 100.11(15) . . ?
In3 C19 Ce1 87.86(14) . . ?
In4 C19 Ce1 86.72(13) . . ?
In3 C19 Ce3 172.80(19) . . ?
In4 C19 Ce3 86.01(12) . . ?
Ce1 C19 Ce3 88.71(13) . . ?
In3 C19 Ce2 86.19(12) . . ?
In4 C19 Ce2 171.75(19) . . ?
Ce1 C19 Ce2 88.20(13) . . ?
Ce3 C19 Ce2 87.38(12) . . ?
O1 C20 C21 107.6(5) . . ?
C22 C21 C20 108.8(6) . . ?
C21 C22 C23 107.0(4) . . ?
O1 C23 C22 107.1(5) . . ?
C19 Ce1 O1 171.84(12) . . ?
C19 Ce1 C1 91.95(16) . . ?
O1 Ce1 C1 92.59(15) . . ?
C19 Ce1 C3 91.91(13) . . ?
O1 Ce1 C3 90.25(13) . . ?
C1 Ce1 C3 130.81(17) . . ?
C19 Ce1 C2 80.24(13) . . ?
O1 Ce1 C2 107.82(12) . . ?
C1 Ce1 C2 65.94(16) . . ?
C3 Ce1 C2 66.52(16) . . ?
C19 Ce1 C5 85.82(13) . . ?
O1 Ce1 C5 88.78(12) . . ?
C1 Ce1 C5 75.33(15) . . ?
C3 Ce1 C5 153.85(15) . . ?
C2 Ce1 C5 138.07(15) . . ?
C19 Ce1 C4 84.72(13) . . ?
O1 Ce1 C4 88.19(12) . . ?
C1 Ce1 C4 153.54(15) . . ?
C3 Ce1 C4 75.61(15) . . ?
C2 Ce1 C4 138.46(14) . . ?
C5 Ce1 C4 78.25(13) . . ?
C19 Ce1 In4 44.96(9) . . ?
O1 Ce1 In4 130.48(8) . . ?
C1 Ce1 In4 73.82(14) . . ?
C3 Ce1 In4 134.74(10) . . ?
C2 Ce1 In4 109.00(11) . . ?
C5 Ce1 In4 41.89(9) . . ?
C4 Ce1 In4 85.62(9) . . ?
C19 Ce1 In3 44.24(9) . . ?
O1 Ce1 In3 129.37(7) . . ?
C1 Ce1 In3 134.23(14) . . ?
C3 Ce1 In3 73.75(11) . . ?
C2 Ce1 In3 108.67(9) . . ?
C5 Ce1 In3 86.82(10) . . ?
C4 Ce1 In3 41.63(9) . . ?
In4 Ce1 In3 65.216(9) . . ?
C19 Ce1 Ce2 47.50(9) . . ?
O1 Ce1 Ce2 137.07(8) . . ?
C1 Ce1 Ce2 105.16(11) . . ?
C3 Ce1 Ce2 48.67(10) . . ?
C2 Ce1 Ce2 50.22(9) . . ?
C5 Ce1 Ce2 133.18(9) . . ?
C4 Ce1 Ce2 91.88(9) . . ?
In4 Ce1 Ce2 92.266(9) . . ?
In3 Ce1 Ce2 58.830(7) . . ?
C19 Ce1 Ce3 47.02(9) . . ?
O1 Ce1 Ce3 139.48(7) . . ?
C1 Ce1 Ce3 48.91(12) . . ?
C3 Ce1 Ce3 105.46(11) . . ?
C2 Ce1 Ce3 50.45(11) . . ?
C5 Ce1 Ce3 91.96(9) . . ?
C4 Ce1 Ce3 131.55(9) . . ?
In4 Ce1 Ce3 58.815(8) . . ?
In3 Ce1 Ce3 91.086(9) . . ?
Ce2 Ce1 Ce3 60.997(7) . . ?
C19 Ce2 C6 89.63(13) . . ?
C19 Ce2 C3 88.21(13) . . ?
C6 Ce2 C3 132.73(15) . . ?
C19 Ce2 C11 95.48(14) . . ?
C6 Ce2 C11 79.43(15) . . ?
C3 Ce2 C11 147.74(16) . . ?
C19 Ce2 C10 175.97(14) . . ?
C6 Ce2 C10 93.82(14) . . ?
C3 Ce2 C10 90.98(13) . . ?
C11 Ce2 C10 83.12(14) . . ?
C19 Ce2 C2 78.64(13) . . ?
C6 Ce2 C2 66.66(15) . . ?
C3 Ce2 C2 66.64(16) . . ?
C11 Ce2 C2 145.49(16) . . ?
C10 Ce2 C2 104.65(14) . . ?
C19 Ce2 C7 83.92(12) . . ?
C6 Ce2 C7 153.46(14) . . ?
C3 Ce2 C7 72.92(15) . . ?
C11 Ce2 C7 75.62(15) . . ?
C10 Ce2 C7 92.07(14) . . ?
C2 Ce2 C7 136.12(14) . . ?
C19 Ce2 Al1 134.4(4) . . ?
C6 Ce2 Al1 87.2(3) . . ?
C3 Ce2 Al1 125.5(4) . . ?
C11 Ce2 Al1 39.3(4) . . ?
C10 Ce2 Al1 43.9(4) . . ?
C2 Ce2 Al1 139.1(3) . . ?
C7 Ce2 Al1 79.3(3) . . ?
C19 Ce2 In1 137.00(9) . . ?
C6 Ce2 In1 83.31(9) . . ?
C3 Ce2 In1 126.69(10) . . ?
C11 Ce2 In1 41.53(11) . . ?
C10 Ce2 In1 41.69(9) . . ?
C2 Ce2 In1 134.30(10) . . ?
C7 Ce2 In1 84.02(9) . . ?
Al1 Ce2 In1 4.9(3) . . ?
C19 Ce2 In3 43.37(9) . . ?
C6 Ce2 In3 130.14(10) . . ?
C3 Ce2 In3 72.55(11) . . ?
C11 Ce2 In3 88.32(11) . . ?
C10 Ce2 In3 132.69(10) . . ?
C2 Ce2 In3 108.26(10) . . ?
C7 Ce2 In3 40.98(9) . . ?
Al1 Ce2 In3 112.6(3) . . ?
In1 Ce2 In3 117.434(13) . . ?
C19 Ce2 Ce1 44.29(9) . . ?
C6 Ce2 Ce1 104.20(9) . . ?
C3 Ce2 Ce1 47.90(10) . . ?
C11 Ce2 Ce1 138.78(11) . . ?
C10 Ce2 Ce1 136.28(9) . . ?
C2 Ce2 Ce1 51.14(10) . . ?
C7 Ce2 Ce1 88.99(9) . . ?
Al1 Ce2 Ce1 168.1(3) . . ?
In1 Ce2 Ce1 172.483(14) . . ?
In3 Ce2 Ce1 57.502(8) . . ?
C19 Ce2 Ce3 46.09(9) . . ?
C6 Ce2 Ce3 47.81(9) . . ?
C3 Ce2 Ce3 103.38(10) . . ?
C11 Ce2 Ce3 102.10(11) . . ?
C10 Ce2 Ce3 137.89(10) . . ?
C2 Ce2 Ce3 49.89(11) . . ?
C7 Ce2 Ce3 129.90(9) . . ?
Al1 Ce2 Ce3 130.1(4) . . ?
In1 Ce2 Ce3 127.514(16) . . ?
In3 Ce2 Ce3 89.413(8) . . ?
Ce1 Ce2 Ce3 59.532(7) . . ?
C19 Ce3 C6 90.01(13) . . ?
C19 Ce3 C1 88.16(14) . . ?
C6 Ce3 C1 131.43(17) . . ?
C19 Ce3 C15 174.29(15) . . ?
C6 Ce3 C15 94.37(15) . . ?
C1 Ce3 C15 91.67(15) . . ?
C19 Ce3 C2 78.73(14) . . ?
C6 Ce3 C2 66.47(14) . . ?
C1 Ce3 C2 65.60(16) . . ?
C15 Ce3 C2 106.38(16) . . ?
C19 Ce3 C14 94.67(14) . . ?
C6 Ce3 C14 79.36(15) . . ?
C1 Ce3 C14 149.15(17) . . ?
C15 Ce3 C14 82.57(15) . . ?
C2 Ce3 C14 145.04(14) . . ?
C19 Ce3 C9 84.48(13) . . ?
C6 Ce3 C9 154.13(18) . . ?
C1 Ce3 C9 73.77(19) . . ?
C15 Ce3 C9 89.99(16) . . ?
C2 Ce3 C9 136.20(17) . . ?
C14 Ce3 C9 75.94(18) . . ?
C19 Ce3 In2 135.64(10) . . ?
C6 Ce3 In2 86.02(11) . . ?
C1 Ce3 In2 126.16(12) . . ?
C15 Ce3 In2 41.37(11) . . ?
C2 Ce3 In2 137.33(11) . . ?
C14 Ce3 In2 41.20(11) . . ?
C9 Ce3 In2 80.50(12) . . ?
C19 Ce3 In4 43.85(9) . . ?
C6 Ce3 In4 131.44(10) . . ?
C1 Ce3 In4 72.11(11) . . ?
C15 Ce3 In4 130.83(11) . . ?
C2 Ce3 In4 107.90(10) . . ?
C14 Ce3 In4 88.84(11) . . ?
C9 Ce3 In4 41.23(10) . . ?
In2 Ce3 In4 114.74(2) . . ?
C19 Ce3 Ce1 44.27(9) . . ?
C6 Ce3 Ce1 104.12(11) . . ?
C1 Ce3 Ce1 47.60(12) . . ?
C15 Ce3 Ce1 137.35(10) . . ?
C2 Ce3 Ce1 51.06(10) . . ?
C14 Ce3 Ce1 138.07(11) . . ?
C9 Ce3 Ce1 89.44(12) . . ?
In2 Ce3 Ce1 169.70(2) . . ?
In4 Ce3 Ce1 57.090(8) . . ?
C19 Ce3 Al2 133.4(4) . . ?
C6 Ce3 Al2 88.5(4) . . ?
C1 Ce3 Al2 125.6(4) . . ?
C15 Ce3 Al2 43.2(4) . . ?
C2 Ce3 Al2 140.7(4) . . ?
C14 Ce3 Al2 39.5(4) . . ?
C9 Ce3 Al2 77.3(4) . . ?
In2 Ce3 Al2 3.4(4) . . ?
In4 Ce3 Al2 111.3(3) . . ?
Ce1 Ce3 Al2 166.7(4) . . ?
C19 Ce3 Ce2 46.53(9) . . ?
C6 Ce3 Ce2 47.78(11) . . ?
C1 Ce3 Ce2 102.55(12) . . ?
C15 Ce3 Ce2 138.88(11) . . ?
C2 Ce3 Ce2 49.59(10) . . ?
C14 Ce3 Ce2 101.55(10) . . ?
C9 Ce3 Ce2 130.93(11) . . ?
In2 Ce3 Ce2 129.49(2) . . ?
In4 Ce3 Ce2 90.280(9) . . ?
Ce1 Ce3 Ce2 59.472(7) . . ?
Al2 Ce3 Ce2 130.9(4) . . ?
C18 In4 C5 108.7(2) . . ?
C18 In4 C9 106.3(3) . . ?
C5 In4 C9 106.5(2) . . ?
C18 In4 C19 119.74(17) . . ?
C5 In4 C19 106.79(16) . . ?
C9 In4 C19 108.19(17) . . ?
C18 In4 Ce1 144.40(17) . . ?
C5 In4 Ce1 59.94(12) . . ?
C9 In4 Ce1 109.29(19) . . ?
C19 In4 Ce1 48.32(10) . . ?
C18 In4 Ce3 140.50(17) . . ?
C5 In4 Ce3 110.68(13) . . ?
C9 In4 Ce3 58.96(14) . . ?
C19 In4 Ce3 50.14(10) . . ?
Ce1 In4 Ce3 64.094(8) . . ?
C8 In3 C4 113.30(19) . . ?
C8 In3 C7 104.5(2) . . ?
C4 In3 C7 105.11(18) . . ?
C8 In3 C19 117.58(18) . . ?
C4 In3 C19 105.81(15) . . ?
C7 In3 C19 109.91(17) . . ?
C8 In3 Ce1 146.53(15) . . ?
C4 In3 Ce1 59.56(12) . . ?
C7 In3 Ce1 108.93(14) . . ?
C19 In3 Ce1 47.89(10) . . ?
C8 In3 Ce2 136.36(15) . . ?
C4 In3 Ce2 110.22(12) . . ?
C7 In3 Ce2 60.14(14) . . ?
C19 In3 Ce2 50.44(10) . . ?
Ce1 In3 Ce2 63.668(8) . . ?
C13 In1 C12 120.8(2) . . ?
C13 In1 C11 105.7(2) . . ?
C12 In1 C11 106.9(2) . . ?
C13 In1 C10 109.45(19) . . ?
C12 In1 C10 105.5(2) . . ?
C11 In1 C10 107.88(17) . . ?
C13 In1 Ce2 117.36(14) . . ?
C12 In1 Ce2 121.79(17) . . ?
C11 In1 Ce2 53.28(12) . . ?
C10 In1 Ce2 54.75(11) . . ?
C16 In2 C17 120.2(4) . . ?
C16 In2 C14 106.9(3) . . ?
C17 In2 C14 108.2(2) . . ?
C16 In2 C15 106.0(3) . . ?
C17 In2 C15 105.5(2) . . ?
C14 In2 C15 109.8(2) . . ?
C16 In2 Ce3 119.8(3) . . ?
C17 In2 Ce3 119.9(2) . . ?
C14 In2 Ce3 55.58(14) . . ?
C15 In2 Ce3 54.25(13) . . ?
C12 Al1 C11 119.2(10) . . ?
C12 Al1 C10 108.5(10) . . ?
C11 Al1 C10 111.2(9) . . ?
C12 Al1 C13 115.2(10) . . ?
C11 Al1 C13 101.8(9) . . ?
C10 Al1 C13 99.0(7) . . ?
C12 Al1 Ce2 132.0(8) . . ?
C11 Al1 Ce2 55.3(5) . . ?
C10 Al1 Ce2 56.1(5) . . ?
C13 Al1 Ce2 112.2(7) . . ?
C17 Al2 C16 128.8(13) . . ?
C17 Al2 C14 116.2(11) . . ?
C16 Al2 C14 102.9(10) . . ?
C17 Al2 C15 105.9(10) . . ?
C16 Al2 C15 96.7(8) . . ?
C14 Al2 C15 101.4(8) . . ?
C17 Al2 Ce3 120.0(10) . . ?
C16 Al2 Ce3 109.8(8) . . ?
C14 Al2 Ce3 51.5(5) . . ?
C15 Al2 Ce3 50.1(4) . . ?
C20 O1 C23 108.1(4) . . ?
C20 O1 Ce1 123.8(3) . . ?
C23 O1 Ce1 128.1(3) . . ?
C3_1 C2_1 C7_1 118.2(9) . . ?
C3_1 C2_1 C1_1 121.5(10) . . ?
C7_1 C2_1 C1_1 120.2(9) . . ?
C4_1 C3_1 C2_1 120.8(9) . . ?
C5_1 C4_1 C3_1 120.6(9) . . ?
C4_1 C5_1 C6_1 118.6(10) . . ?
C7_1 C6_1 C5_1 121.3(10) . . ?
C6_1 C7_1 C2_1 120.5(10) . . ?

_refine_diff_density_max         1.879
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.159



_chemical_properties_physical    Air-sensitive
