# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_MMJL07_0m_4a_JL275
_database_code_depnum_ccdc_archive 'CCDC 2491667'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2025-09-26 deposited with the CCDC.	2025-12-03 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            'C18 H32 Ga K O'
_chemical_formula_weight         373.25

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   14.941(2)
_cell_length_b                   12.0009(18)
_cell_length_c                   10.9135(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.077(3)
_cell_angle_gamma                90
_cell_volume                     1955.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2025
_cell_measurement_theta_min      2.724
_cell_measurement_theta_max      22.84

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   0.581228
_exptl_transmission_factor_max   0.745372
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    1.618
_shelx_estimated_absorpt_T_min   0.536
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Twinabs

_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            39297
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.364
_diffrn_reflns_theta_max         26.387
_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             3996
_reflns_number_gt                2850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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          Twin,Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0905P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3996
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1600
_refine_ls_wR_factor_gt          0.1436
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_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 0.1584(3) 0.1891(4) 0.2493(4) 0.0219(10) Uani 1 1 d . . . . .
H1 H 0.416(3) 0.156(4) 0.252(5) 0.036(14) Uiso 1 1 d . . . . .
C2 C 0.1728(3) 0.2994(4) 0.2147(4) 0.0176(9) Uani 1 1 d . . . . .
C3 C 0.2589(3) 0.3471(4) 0.1997(4) 0.0198(10) Uani 1 1 d . . . . .
H3 H 0.263(2) 0.422(3) 0.171(4) 0.006(10) Uiso 1 1 d . . . . .
C4 C 0.3441(3) 0.2959(4) 0.2199(4) 0.0192(9) Uani 1 1 d . . . . .
C5 C 0.3565(3) 0.1865(4) 0.2597(4) 0.0227(10) Uani 1 1 d . . . . .
H5 H 0.099(3) 0.169(4) 0.260(4) 0.019(12) Uiso 1 1 d . . . . .
C6 C 0.0891(3) 0.3752(4) 0.1910(4) 0.0203(9) Uani 1 1 d . . . . .
C7 C 0.0310(3) 0.3756(5) 0.3036(5) 0.0339(12) Uani 1 1 d . . . . .
H7A H -0.020080 0.425627 0.289115 0.051 Uiso 1 1 calc R U . . .
H7B H 0.066741 0.401391 0.375177 0.051 Uiso 1 1 calc R U . . .
H7C H 0.009259 0.299948 0.318709 0.051 Uiso 1 1 calc R U . . .
C8 C 0.0348(3) 0.3296(5) 0.0803(5) 0.0369(13) Uani 1 1 d . . . . .
H8A H -0.020151 0.373479 0.067976 0.055 Uiso 1 1 calc R U . . .
H8B H 0.019174 0.251555 0.095084 0.055 Uiso 1 1 calc R U . . .
H8C H 0.070502 0.334628 0.006929 0.055 Uiso 1 1 calc R U . . .
C9 C 0.1122(3) 0.4972(4) 0.1629(5) 0.0320(12) Uani 1 1 d . . . . .
H9A H 0.056864 0.540568 0.152698 0.048 Uiso 1 1 calc R U . . .
H9B H 0.145524 0.500759 0.087286 0.048 Uiso 1 1 calc R U . . .
H9C H 0.149011 0.528097 0.230903 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4281(3) 0.3697(4) 0.1973(4) 0.0224(10) Uani 1 1 d . . . . .
C11 C 0.4867(3) 0.3109(4) 0.1045(5) 0.0361(13) Uani 1 1 d . . . . .
H11A H 0.539850 0.356352 0.090251 0.054 Uiso 1 1 calc R U . . .
H11B H 0.452443 0.300810 0.026984 0.054 Uiso 1 1 calc R U . . .
H11C H 0.505321 0.237997 0.136838 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4086(3) 0.4857(4) 0.1477(5) 0.0319(12) Uani 1 1 d . . . . .
H12A H 0.465137 0.525222 0.136553 0.048 Uiso 1 1 calc R U . . .
H12B H 0.372545 0.526782 0.205804 0.048 Uiso 1 1 calc R U . . .
H12C H 0.375594 0.479966 0.068715 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4816(3) 0.3830(4) 0.3179(5) 0.0313(12) Uani 1 1 d . . . . .
H13A H 0.535412 0.427360 0.304197 0.047 Uiso 1 1 calc R U . . .
H13B H 0.499172 0.309319 0.349256 0.047 Uiso 1 1 calc R U . . .
H13C H 0.444793 0.420696 0.377668 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3085(3) 0.6286(4) 0.4607(5) 0.0368(13) Uani 1 1 d . . . . .
H14A H 0.301492 0.664502 0.379202 0.044 Uiso 1 1 calc R U . . .
H14B H 0.369554 0.596741 0.469355 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2930(3) 0.7113(4) 0.5608(5) 0.0288(11) Uani 1 1 d . . . . .
H15A H 0.316529 0.785804 0.540018 0.035 Uiso 1 1 calc R U . . .
H15B H 0.320867 0.686510 0.639848 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1914(3) 0.7122(4) 0.5651(5) 0.0332(12) Uani 1 1 d . . . . .
H16A H 0.171863 0.723542 0.649924 0.040 Uiso 1 1 calc R U . . .
H16B H 0.165383 0.771708 0.512037 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1639(3) 0.5978(4) 0.5177(6) 0.0385(13) Uani 1 1 d . . . . .
H17A H 0.137952 0.553555 0.584263 0.046 Uiso 1 1 calc R U . . .
H17B H 0.118253 0.605156 0.450175 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2498(3) -0.0586(4) 0.3511(5) 0.0294(11) Uani 1 1 d . . . . .
H18A H 0.302897 -0.100469 0.327746 0.044 Uiso 1 1 calc R U . . .
H18B H 0.195879 -0.095181 0.316738 0.044 Uiso 1 1 calc R U . . .
H18C H 0.247338 -0.056421 0.440657 0.044 Uiso 1 1 calc R U . . .
Ga1 Ga 0.25652(3) 0.09392(4) 0.28718(4) 0.02075(18) Uani 1 1 d . . . . .
K1 K 0.25817(6) 0.32014(8) 0.48170(9) 0.0228(3) Uani 1 1 d . . . . .
O1 O 0.2422(2) 0.5438(3) 0.4746(3) 0.0348(8) 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 C2 1.395(6) . ?
C1 Ga1 1.893(5) . ?
C1 K1 3.295(5) . ?
C1 K1 3.328(5) 4_565 ?
C2 C3 1.424(6) . ?
C2 C6 1.560(6) . ?
C2 K1 3.149(4) . ?
C2 K1 3.223(4) 4_565 ?
C3 C4 1.423(6) . ?
C3 K1 3.095(4) . ?
C3 K1 3.112(4) 4_565 ?
C4 C5 1.393(6) . ?
C4 C10 1.562(6) . ?
C4 K1 3.179(4) 4_565 ?
C4 K1 3.188(4) . ?
C5 Ga1 1.895(5) . ?
C5 K1 3.296(5) . ?
C5 K1 3.323(5) 4_565 ?
C6 C7 1.530(6) . ?
C6 C8 1.532(6) . ?
C6 C9 1.538(6) . ?
C10 C12 1.518(7) . ?
C10 C13 1.523(6) . ?
C10 C11 1.535(6) . ?
C14 O1 1.433(6) . ?
C14 C15 1.500(7) . ?
C15 C16 1.521(6) . ?
C16 C17 1.518(7) . ?
C17 O1 1.433(6) . ?
C18 Ga1 1.963(5) . ?
Ga1 K1 3.4458(11) . ?
Ga1 K1 3.4907(12) 4_565 ?
K1 O1 2.695(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
C2 C1 Ga1 120.4(3) . . ?
C2 C1 K1 71.7(2) . . ?
Ga1 C1 K1 78.14(14) . . ?
C2 C1 K1 73.5(2) . 4_565 ?
Ga1 C1 K1 78.67(14) . 4_565 ?
K1 C1 K1 119.14(13) . 4_565 ?
C1 C2 C3 124.1(4) . . ?
C1 C2 C6 117.9(4) . . ?
C3 C2 C6 118.0(4) . . ?
C1 C2 K1 83.4(3) . . ?
C3 C2 K1 74.7(2) . . ?
C6 C2 K1 113.8(3) . . ?
C1 C2 K1 82.0(3) . 4_565 ?
C3 C2 K1 72.7(2) . 4_565 ?
C6 C2 K1 117.8(2) . 4_565 ?
K1 C2 K1 127.35(13) . 4_565 ?
C4 C3 C2 128.1(4) . . ?
C4 C3 K1 80.6(2) . . ?
C2 C3 K1 78.9(2) . . ?
C4 C3 K1 79.6(3) . 4_565 ?
C2 C3 K1 81.4(3) . 4_565 ?
K1 C3 K1 133.86(16) . 4_565 ?
C5 C4 C3 124.3(4) . . ?
C5 C4 C10 119.0(4) . . ?
C3 C4 C10 116.8(4) . . ?
C5 C4 K1 83.5(3) . 4_565 ?
C3 C4 K1 74.3(2) . 4_565 ?
C10 C4 K1 115.0(3) . 4_565 ?
C5 C4 K1 82.0(3) . . ?
C3 C4 K1 73.3(2) . . ?
C10 C4 K1 116.2(3) . . ?
K1 C4 K1 127.52(13) 4_565 . ?
C4 C5 Ga1 120.4(3) . . ?
C4 C5 K1 73.3(3) . . ?
Ga1 C5 K1 78.09(14) . . ?
C4 C5 K1 71.9(2) . 4_565 ?
Ga1 C5 K1 78.78(14) . 4_565 ?
K1 C5 K1 119.26(13) . 4_565 ?
C7 C6 C8 109.6(4) . . ?
C7 C6 C9 107.1(4) . . ?
C8 C6 C9 107.4(4) . . ?
C7 C6 C2 110.1(3) . . ?
C8 C6 C2 108.8(4) . . ?
C9 C6 C2 113.8(3) . . ?
C12 C10 C13 107.5(4) . . ?
C12 C10 C11 107.0(4) . . ?
C13 C10 C11 108.9(4) . . ?
C12 C10 C4 115.5(3) . . ?
C13 C10 C4 108.8(4) . . ?
C11 C10 C4 108.9(4) . . ?
O1 C14 C15 105.5(4) . . ?
C14 C15 C16 102.0(4) . . ?
C17 C16 C15 104.0(4) . . ?
O1 C17 C16 107.9(4) . . ?
C1 Ga1 C5 102.7(2) . . ?
C1 Ga1 C18 126.28(19) . . ?
C5 Ga1 C18 130.84(19) . . ?
C1 Ga1 K1 69.34(14) . . ?
C5 Ga1 K1 69.36(14) . . ?
C18 Ga1 K1 121.02(15) . . ?
C1 Ga1 K1 69.22(14) . 4_565 ?
C5 Ga1 K1 69.05(14) . 4_565 ?
C18 Ga1 K1 128.10(15) . 4_565 ?
K1 Ga1 K1 110.823(19) . 4_565 ?
O1 K1 C3 82.58(12) . . ?
O1 K1 C3 131.45(12) . 4_566 ?
C3 K1 C3 145.84(7) . 4_566 ?
O1 K1 C2 91.13(11) . . ?
C3 K1 C2 26.34(11) . . ?
C3 K1 C2 130.30(12) 4_566 . ?
O1 K1 C4 119.51(12) . 4_566 ?
C3 K1 C4 147.46(12) . 4_566 ?
C3 K1 C4 26.11(11) 4_566 4_566 ?
C2 K1 C4 149.36(12) . 4_566 ?
O1 K1 C4 95.91(11) . . ?
C3 K1 C4 26.12(11) . . ?
C3 K1 C4 129.50(12) 4_566 . ?
C2 K1 C4 47.63(10) . . ?
C4 K1 C4 121.95(11) 4_566 . ?
O1 K1 C2 115.40(11) . 4_566 ?
C3 K1 C2 147.87(11) . 4_566 ?
C3 K1 C2 25.90(11) 4_566 4_566 ?
C2 K1 C2 122.43(11) . 4_566 ?
C4 K1 C2 47.12(10) 4_566 4_566 ?
C4 K1 C2 148.26(11) . 4_566 ?
O1 K1 C1 114.58(12) . . ?
C3 K1 C1 45.74(11) . . ?
C3 K1 C1 105.66(12) 4_566 . ?
C2 K1 C1 24.87(11) . . ?
C4 K1 C1 125.35(12) 4_566 . ?
C4 K1 C1 56.79(11) . . ?
C2 K1 C1 102.35(11) 4_566 . ?
O1 K1 C5 120.31(11) . . ?
C3 K1 C5 45.72(11) . . ?
C3 K1 C5 105.01(12) 4_566 . ?
C2 K1 C5 57.15(11) . . ?
C4 K1 C5 102.15(11) 4_566 . ?
C4 K1 C5 24.75(11) . . ?
C2 K1 C5 124.29(12) 4_566 . ?
C1 K1 C5 53.35(11) . . ?
O1 K1 C5 94.93(12) . 4_566 ?
C3 K1 C5 153.22(11) . 4_566 ?
C3 K1 C5 45.36(11) 4_566 4_566 ?
C2 K1 C5 173.67(12) . 4_566 ?
C4 K1 C5 24.62(11) 4_566 4_566 ?
C4 K1 C5 129.55(11) . 4_566 ?
C2 K1 C5 56.21(10) 4_566 4_566 ?
C1 K1 C5 149.78(11) . 4_566 ?
C5 K1 C5 117.73(12) . 4_566 ?
O1 K1 C1 90.95(11) . 4_566 ?
C3 K1 C1 153.36(11) . 4_566 ?
C3 K1 C1 45.34(11) 4_566 4_566 ?
C2 K1 C1 129.05(11) . 4_566 ?
C4 K1 C1 56.52(11) 4_566 4_566 ?
C4 K1 C1 172.34(12) . 4_566 ?
C2 K1 C1 24.52(11) 4_566 4_566 ?
C1 K1 C1 117.06(12) . 4_566 ?
C5 K1 C1 148.72(11) . 4_566 ?
C5 K1 C1 52.82(11) 4_566 4_566 ?
O1 K1 Ga1 140.19(9) . . ?
C3 K1 Ga1 57.98(9) . . ?
C3 K1 Ga1 87.86(9) 4_566 . ?
C2 K1 Ga1 51.24(8) . . ?
C4 K1 Ga1 98.76(9) 4_566 . ?
C4 K1 Ga1 50.97(8) . . ?
C2 K1 Ga1 98.11(8) 4_566 . ?
C1 K1 Ga1 32.52(8) . . ?
C5 K1 Ga1 32.55(8) . . ?
C5 K1 Ga1 122.44(9) 4_566 . ?
C1 K1 Ga1 121.38(8) 4_566 . ?
C17 O1 C14 106.8(4) . . ?
C17 O1 K1 120.9(3) . . ?
C14 O1 K1 130.6(3) . . ?

_refine_diff_density_max         1.119
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.128



_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_MS24_pl
_database_code_depnum_ccdc_archive 'CCDC 2491670'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2025-09-26 deposited with the CCDC.	2025-12-03 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            'C33 H59 Al3 O'
_chemical_formula_weight         552.74

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'
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'
H H 0.0000 0.0000 '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                   11.711(3)
_cell_length_b                   17.119(4)
_cell_length_c                   17.165(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.059(10)
_cell_angle_gamma                90
_cell_volume                     3441.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1040
_cell_measurement_theta_min      1.676
_cell_measurement_theta_max      25.55

_exptl_crystal_description       column
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   0.5336
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.132
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.982
_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            56162
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.680
_diffrn_reflns_theta_max         26.358
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6955
_reflns_number_gt                5557
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          'Refined as a 2-component twin.,Twin,Disorder'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+1.7865P] 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         6955
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_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
Al1 Al -0.63629(7) 0.25164(5) -0.34501(5) 0.02149(19) Uani 1 1 d . . . . .
Al2 Al -0.76925(8) 0.30663(5) -0.23039(5) 0.0232(2) Uani 1 1 d . . . . .
Al3 Al -0.53257(7) 0.24622(5) -0.17807(5) 0.02132(19) Uani 1 1 d . . . . .
O1 O -0.39401(17) 0.26498(12) -0.11933(12) 0.0286(5) Uani 1 1 d . . . . .
C1 C -0.4844(2) 0.27057(16) -0.28593(16) 0.0220(6) Uani 1 1 d . . . . .
H1 H -0.421740 0.235531 -0.304441 0.026 Uiso 1 1 calc R U . . .
C2 C -0.4587(2) 0.35090(16) -0.29741(16) 0.0213(6) Uani 1 1 d . . . . .
C3 C -0.5126(2) 0.41179(16) -0.25599(16) 0.0205(6) Uani 1 1 d . . . . .
H3 H -0.496284 0.463005 -0.274116 0.025 Uiso 1 1 calc R U . . .
C4 C -0.5871(2) 0.40784(16) -0.19180(16) 0.0203(6) Uani 1 1 d . . . . .
C5 C -0.6318(2) 0.33680(15) -0.16064(17) 0.0217(6) Uani 1 1 d . . . . .
H5 H -0.654013 0.342277 -0.104670 0.026 Uiso 1 1 calc R U . . .
C6 C -0.6232(3) 0.48774(16) -0.15640(17) 0.0256(6) Uani 1 1 d . . . . .
C7 C -0.5167(3) 0.53701(19) -0.1377(2) 0.0380(8) Uani 1 1 d . . . . .
H7A H -0.472627 0.545395 -0.185455 0.057 Uiso 1 1 calc R U . . .
H7B H -0.469435 0.509452 -0.099415 0.057 Uiso 1 1 calc R U . . .
H7C H -0.540361 0.587553 -0.116301 0.057 Uiso 1 1 calc R U . . .
C8 C -0.6951(3) 0.53082(18) -0.21673(19) 0.0343(8) Uani 1 1 d . . . . .
H8A H -0.650261 0.538359 -0.264304 0.052 Uiso 1 1 calc R U . . .
H8B H -0.717916 0.581775 -0.195892 0.052 Uiso 1 1 calc R U . . .
H8C H -0.763419 0.500007 -0.228762 0.052 Uiso 1 1 calc R U . . .
C9 C -0.6927(3) 0.48066(18) -0.08151(18) 0.0352(8) Uani 1 1 d . . . . .
H9A H -0.713137 0.532914 -0.062856 0.053 Uiso 1 1 calc R U . . .
H9B H -0.647119 0.453837 -0.041743 0.053 Uiso 1 1 calc R U . . .
H9C H -0.762333 0.450679 -0.091859 0.053 Uiso 1 1 calc R U . . .
C10 C -0.3706(3) 0.37718(17) -0.35969(17) 0.0262(7) Uani 1 1 d . . . . .
C11 C -0.3071(3) 0.3087(2) -0.3978(2) 0.0395(8) Uani 1 1 d . . . . .
H11A H -0.362231 0.274109 -0.423345 0.059 Uiso 1 1 calc R U . . .
H11B H -0.265287 0.279509 -0.357789 0.059 Uiso 1 1 calc R U . . .
H11C H -0.253192 0.328864 -0.436528 0.059 Uiso 1 1 calc R U . . .
C12 C -0.2804(3) 0.43111(18) -0.3232(2) 0.0349(7) Uani 1 1 d . . . . .
H12A H -0.226035 0.447631 -0.363295 0.052 Uiso 1 1 calc R U . . .
H12B H -0.239617 0.402952 -0.281936 0.052 Uiso 1 1 calc R U . . .
H12C H -0.317943 0.477155 -0.300963 0.052 Uiso 1 1 calc R U . . .
C13 C -0.4335(3) 0.42150(18) -0.42411(19) 0.0310(7) Uani 1 1 d . . . . .
H13A H -0.379244 0.436204 -0.465007 0.047 Uiso 1 1 calc R U . . .
H13B H -0.468424 0.468670 -0.402285 0.047 Uiso 1 1 calc R U . . .
H13C H -0.493057 0.388006 -0.446323 0.047 Uiso 1 1 calc R U . . .
C14 C -0.5615(3) 0.13903(16) -0.14175(18) 0.0293(7) Uani 1 1 d . . . . .
H14A H -0.644027 0.130567 -0.137220 0.044 Uiso 1 1 calc R U . . .
H14B H -0.525481 0.131380 -0.090767 0.044 Uiso 1 1 calc R U . . .
H14C H -0.529536 0.101762 -0.179156 0.044 Uiso 1 1 calc R U . . .
C15 C -0.7394(2) 0.34749(15) -0.33935(16) 0.0230(6) Uani 1 1 d . . . . .
H15 H -0.705003 0.400537 -0.345867 0.028 Uiso 1 1 calc R U . . .
C16 C -0.8337(2) 0.32667(17) -0.38505(18) 0.0263(7) Uani 1 1 d . . . . .
C17 C -0.8878(2) 0.25221(17) -0.37928(17) 0.0259(7) Uani 1 1 d . . . . .
H17 H -0.952821 0.243091 -0.411193 0.031 Uiso 1 1 calc R U . . .
C18 C -0.8527(2) 0.19207(16) -0.33050(18) 0.0256(7) Uani 1 1 d . . . . .
C19 C -0.7585(2) 0.19833(16) -0.27895(17) 0.0254(7) Uani 1 1 d . . . . .
H19 H -0.737132 0.152707 -0.245589 0.030 Uiso 1 1 calc R U . . .
C20 C -0.9183(3) 0.11362(17) -0.3336(2) 0.0310(7) Uani 1 1 d . . . . .
C21 C -0.9640(3) 0.0945(2) -0.2523(2) 0.0465(9) Uani 1 1 d . . . . .
H21A H -1.015667 0.136223 -0.235243 0.070 Uiso 1 1 calc R U . . .
H21B H -0.900119 0.090328 -0.215607 0.070 Uiso 1 1 calc R U . . .
H21C H -1.005599 0.044890 -0.253889 0.070 Uiso 1 1 calc R U . . .
C22 C -0.8358(3) 0.04930(19) -0.3594(2) 0.0419(9) Uani 1 1 d . . . . .
H22A H -0.876061 -0.000849 -0.360822 0.063 Uiso 1 1 calc R U . . .
H22B H -0.772083 0.046096 -0.322437 0.063 Uiso 1 1 calc R U . . .
H22C H -0.806314 0.061480 -0.411407 0.063 Uiso 1 1 calc R U . . .
C23 C -1.0184(3) 0.1137(2) -0.3901(2) 0.0467(10) Uani 1 1 d . . . . .
H23A H -0.990765 0.125170 -0.442758 0.070 Uiso 1 1 calc R U . . .
H23B H -1.073612 0.153708 -0.374352 0.070 Uiso 1 1 calc R U . . .
H23C H -1.055300 0.062345 -0.389626 0.070 Uiso 1 1 calc R U . . .
C24 C -0.8827(3) 0.38479(18) -0.44376(19) 0.0296(7) Uani 1 1 d . . . . .
C28 C -0.6050(3) 0.21388(18) -0.45135(18) 0.0311(7) Uani 1 1 d . . . . .
H28A H -0.579166 0.257556 -0.483770 0.047 Uiso 1 1 calc R U . . .
H28B H -0.674819 0.191581 -0.473646 0.047 Uiso 1 1 calc R U . . .
H28C H -0.545392 0.173727 -0.449517 0.047 Uiso 1 1 calc R U . . .
C29 C -0.9116(3) 0.3374(2) -0.1776(2) 0.0387(8) Uani 1 1 d . . . . .
H29A H -0.916329 0.394553 -0.175259 0.058 Uiso 1 1 calc R U . . .
H29B H -0.912154 0.316127 -0.124597 0.058 Uiso 1 1 calc R U . . .
H29C H -0.977213 0.316979 -0.206626 0.058 Uiso 1 1 calc R U . . .
C30 C -0.3006(3) 0.2085(2) -0.1260(2) 0.0423(9) Uani 1 1 d . . . . .
H30A H -0.305417 0.179704 -0.175937 0.051 Uiso 1 1 calc R U . . .
H30B H -0.302864 0.170463 -0.082584 0.051 Uiso 1 1 calc R U . . .
C31 C -0.1950(3) 0.2561(3) -0.1226(3) 0.0612(12) Uani 1 1 d . . . . .
H31A H -0.172479 0.274367 -0.175098 0.073 Uiso 1 1 calc R U . . .
H31B H -0.131167 0.226173 -0.099406 0.073 Uiso 1 1 calc R U . . .
C32 C -0.2290(3) 0.3240(2) -0.0710(2) 0.0487(10) Uani 1 1 d . . . . .
H32A H -0.227397 0.308985 -0.015310 0.058 Uiso 1 1 calc R U . . .
H32B H -0.177984 0.369356 -0.079077 0.058 Uiso 1 1 calc R U . . .
C33 C -0.3478(3) 0.34153(19) -0.0974(2) 0.0363(8) Uani 1 1 d . . . . .
H33A H -0.393039 0.365210 -0.054798 0.044 Uiso 1 1 calc R U . . .
H33B H -0.347429 0.377571 -0.142490 0.044 Uiso 1 1 calc R U . . .
C25 C -0.8087(6) 0.4584(4) -0.4558(5) 0.044(2) Uani 0.524(6) 1 d . . P A 1
H25A H -0.731713 0.442900 -0.471996 0.065 Uiso 0.524(6) 1 calc R U P A 1
H25B H -0.804197 0.487772 -0.406901 0.065 Uiso 0.524(6) 1 calc R U P A 1
H25C H -0.843124 0.491312 -0.496228 0.065 Uiso 0.524(6) 1 calc R U P A 1
C26 C -0.9988(5) 0.4056(4) -0.4165(5) 0.044(2) Uani 0.524(6) 1 d . . P A 1
H26A H -1.034358 0.441354 -0.453969 0.066 Uiso 0.524(6) 1 calc R U P A 1
H26B H -0.993632 0.431084 -0.365536 0.066 Uiso 0.524(6) 1 calc R U P A 1
H26C H -1.045093 0.358141 -0.412127 0.066 Uiso 0.524(6) 1 calc R U P A 1
C27 C -0.8861(7) 0.3432(4) -0.5258(4) 0.046(2) Uani 0.524(6) 1 d . . P A 1
H27A H -0.911327 0.380605 -0.565489 0.069 Uiso 0.524(6) 1 calc R U P A 1
H27B H -0.939400 0.299164 -0.523935 0.069 Uiso 0.524(6) 1 calc R U P A 1
H27C H -0.809581 0.324135 -0.538925 0.069 Uiso 0.524(6) 1 calc R U P A 1
C25A C -0.9335(7) 0.4553(4) -0.3945(4) 0.038(2) Uani 0.476(6) 1 d . . P A 2
H25D H -0.871589 0.481683 -0.366461 0.057 Uiso 0.476(6) 1 calc R U P A 2
H25E H -0.989422 0.435302 -0.357079 0.057 Uiso 0.476(6) 1 calc R U P A 2
H25F H -0.970862 0.492546 -0.429678 0.057 Uiso 0.476(6) 1 calc R U P A 2
C26A C -0.9862(6) 0.3557(4) -0.4917(4) 0.038(2) Uani 0.476(6) 1 d . . P A 2
H26D H -1.013049 0.397746 -0.525894 0.057 Uiso 0.476(6) 1 calc R U P A 2
H26E H -1.047805 0.340359 -0.456246 0.057 Uiso 0.476(6) 1 calc R U P A 2
H26F H -0.963409 0.310688 -0.523277 0.057 Uiso 0.476(6) 1 calc R U P A 2
C27A C -0.7943(6) 0.4124(6) -0.4982(5) 0.048(2) Uani 0.476(6) 1 d . . P A 2
H27D H -0.770853 0.369265 -0.532205 0.071 Uiso 0.476(6) 1 calc R U P A 2
H27E H -0.728087 0.431213 -0.468740 0.071 Uiso 0.476(6) 1 calc R U P A 2
H27F H -0.825110 0.455035 -0.530013 0.071 Uiso 0.476(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C28 1.971(3) . ?
Al1 C15 2.040(3) . ?
Al1 C19 2.042(3) . ?
Al1 C1 2.072(3) . ?
Al1 Al2 2.6810(14) . ?
Al2 C29 1.971(3) . ?
Al2 C15 2.027(3) . ?
Al2 C19 2.037(3) . ?
Al2 C5 2.071(3) . ?
Al3 O1 1.936(2) . ?
Al3 C5 1.961(3) . ?
Al3 C14 1.968(3) . ?
Al3 C1 1.980(3) . ?
O1 C30 1.465(4) . ?
O1 C33 1.467(4) . ?
C1 C2 1.421(4) . ?
C2 C3 1.411(4) . ?
C2 C10 1.553(4) . ?
C3 C4 1.407(4) . ?
C4 C5 1.428(4) . ?
C4 C6 1.555(4) . ?
C6 C8 1.525(4) . ?
C6 C9 1.527(4) . ?
C6 C7 1.538(4) . ?
C10 C13 1.529(4) . ?
C10 C11 1.534(4) . ?
C10 C12 1.536(4) . ?
C15 C16 1.400(4) . ?
C16 C17 1.427(4) . ?
C16 C24 1.528(4) . ?
C17 C18 1.389(4) . ?
C18 C19 1.418(4) . ?
C18 C20 1.548(4) . ?
C20 C23 1.521(4) . ?
C20 C22 1.531(5) . ?
C20 C21 1.531(5) . ?
C24 C27A 1.474(8) . ?
C24 C26 1.482(7) . ?
C24 C25 1.544(7) . ?
C24 C26A 1.547(7) . ?
C24 C27 1.578(7) . ?
C24 C25A 1.590(7) . ?
C30 C31 1.482(5) . ?
C31 C32 1.514(6) . ?
C32 C33 1.493(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
C28 Al1 C15 114.75(13) . . ?
C28 Al1 C19 119.92(13) . . ?
C15 Al1 C19 85.28(12) . . ?
C28 Al1 C1 110.13(13) . . ?
C15 Al1 C1 111.03(11) . . ?
C19 Al1 C1 113.56(12) . . ?
C28 Al1 Al2 154.61(10) . . ?
C15 Al1 Al2 48.56(9) . . ?
C19 Al1 Al2 48.82(8) . . ?
C1 Al1 Al2 94.86(9) . . ?
C29 Al2 C15 118.60(14) . . ?
C29 Al2 C19 119.00(14) . . ?
C15 Al2 C19 85.74(12) . . ?
C29 Al2 C5 108.96(13) . . ?
C15 Al2 C5 108.23(11) . . ?
C19 Al2 C5 114.53(11) . . ?
C29 Al2 Al1 157.50(11) . . ?
C15 Al2 Al1 48.96(8) . . ?
C19 Al2 Al1 48.99(9) . . ?
C5 Al2 Al1 93.45(9) . . ?
O1 Al3 C5 106.60(11) . . ?
O1 Al3 C14 97.72(11) . . ?
C5 Al3 C14 125.93(13) . . ?
O1 Al3 C1 102.28(11) . . ?
C5 Al3 C1 98.37(12) . . ?
C14 Al3 C1 122.82(13) . . ?
C30 O1 C33 109.6(2) . . ?
C30 O1 Al3 118.37(18) . . ?
C33 O1 Al3 126.20(18) . . ?
C2 C1 Al3 113.2(2) . . ?
C2 C1 Al1 105.39(18) . . ?
Al3 C1 Al1 100.34(13) . . ?
C3 C2 C1 123.3(3) . . ?
C3 C2 C10 115.5(2) . . ?
C1 C2 C10 121.1(3) . . ?
C4 C3 C2 129.6(3) . . ?
C3 C4 C5 124.2(3) . . ?
C3 C4 C6 115.6(2) . . ?
C5 C4 C6 120.2(3) . . ?
C4 C5 Al3 113.5(2) . . ?
C4 C5 Al2 106.30(18) . . ?
Al3 C5 Al2 100.08(12) . . ?
C8 C6 C9 108.4(3) . . ?
C8 C6 C7 108.9(3) . . ?
C9 C6 C7 107.5(2) . . ?
C8 C6 C4 108.1(2) . . ?
C9 C6 C4 113.8(2) . . ?
C7 C6 C4 110.1(2) . . ?
C13 C10 C11 107.7(3) . . ?
C13 C10 C12 109.1(2) . . ?
C11 C10 C12 107.4(3) . . ?
C13 C10 C2 108.8(2) . . ?
C11 C10 C2 113.2(2) . . ?
C12 C10 C2 110.5(2) . . ?
C16 C15 Al2 107.0(2) . . ?
C16 C15 Al1 103.60(19) . . ?
Al2 C15 Al1 82.47(10) . . ?
C15 C16 C17 122.6(3) . . ?
C15 C16 C24 120.0(3) . . ?
C17 C16 C24 117.4(3) . . ?
C18 C17 C16 124.9(3) . . ?
C17 C18 C19 123.4(3) . . ?
C17 C18 C20 118.4(2) . . ?
C19 C18 C20 118.2(2) . . ?
C18 C19 Al2 106.0(2) . . ?
C18 C19 Al1 103.4(2) . . ?
Al2 C19 Al1 82.19(11) . . ?
C23 C20 C22 107.6(3) . . ?
C23 C20 C21 108.1(3) . . ?
C22 C20 C21 109.4(3) . . ?
C23 C20 C18 113.8(3) . . ?
C22 C20 C18 108.7(2) . . ?
C21 C20 C18 109.1(3) . . ?
C27A C24 C16 111.3(4) . . ?
C26 C24 C16 107.0(4) . . ?
C26 C24 C25 111.2(5) . . ?
C16 C24 C25 114.2(3) . . ?
C27A C24 C26A 108.5(5) . . ?
C16 C24 C26A 115.8(4) . . ?
C26 C24 C27 111.6(5) . . ?
C16 C24 C27 107.7(3) . . ?
C25 C24 C27 105.2(5) . . ?
C27A C24 C25A 110.9(5) . . ?
C16 C24 C25A 106.5(3) . . ?
C26A C24 C25A 103.5(4) . . ?
O1 C30 C31 104.9(3) . . ?
C30 C31 C32 103.0(3) . . ?
C33 C32 C31 102.9(3) . . ?
O1 C33 C32 104.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al3 C1 C2 C3 -30.7(3) . . . . ?
Al1 C1 C2 C3 77.9(3) . . . . ?
Al3 C1 C2 C10 151.4(2) . . . . ?
Al1 C1 C2 C10 -99.9(2) . . . . ?
C1 C2 C3 C4 8.8(4) . . . . ?
C10 C2 C3 C4 -173.3(3) . . . . ?
C2 C3 C4 C5 -6.7(4) . . . . ?
C2 C3 C4 C6 175.3(3) . . . . ?
C3 C4 C5 Al3 27.5(3) . . . . ?
C6 C4 C5 Al3 -154.6(2) . . . . ?
C3 C4 C5 Al2 -81.6(3) . . . . ?
C6 C4 C5 Al2 96.4(2) . . . . ?
C3 C4 C6 C8 66.2(3) . . . . ?
C5 C4 C6 C8 -112.0(3) . . . . ?
C3 C4 C6 C9 -173.4(2) . . . . ?
C5 C4 C6 C9 8.5(4) . . . . ?
C3 C4 C6 C7 -52.7(3) . . . . ?
C5 C4 C6 C7 129.2(3) . . . . ?
C3 C2 C10 C13 -65.4(3) . . . . ?
C1 C2 C10 C13 112.6(3) . . . . ?
C3 C2 C10 C11 175.0(3) . . . . ?
C1 C2 C10 C11 -7.0(4) . . . . ?
C3 C2 C10 C12 54.4(3) . . . . ?
C1 C2 C10 C12 -127.6(3) . . . . ?
Al2 C15 C16 C17 -41.1(3) . . . . ?
Al1 C15 C16 C17 45.0(3) . . . . ?
Al2 C15 C16 C24 138.7(2) . . . . ?
Al1 C15 C16 C24 -135.2(2) . . . . ?
C15 C16 C17 C18 -1.9(5) . . . . ?
C24 C16 C17 C18 178.3(3) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C16 C17 C18 C20 -177.7(3) . . . . ?
C17 C18 C19 Al2 41.8(3) . . . . ?
C20 C18 C19 Al2 -139.3(2) . . . . ?
C17 C18 C19 Al1 -43.8(3) . . . . ?
C20 C18 C19 Al1 135.1(2) . . . . ?
C17 C18 C20 C23 -1.8(4) . . . . ?
C19 C18 C20 C23 179.4(3) . . . . ?
C17 C18 C20 C22 118.1(3) . . . . ?
C19 C18 C20 C22 -60.7(4) . . . . ?
C17 C18 C20 C21 -122.6(3) . . . . ?
C19 C18 C20 C21 58.5(4) . . . . ?
C15 C16 C24 C27A 55.1(6) . . . . ?
C17 C16 C24 C27A -125.1(6) . . . . ?
C15 C16 C24 C26 -114.2(4) . . . . ?
C17 C16 C24 C26 65.6(5) . . . . ?
C15 C16 C24 C25 9.3(6) . . . . ?
C17 C16 C24 C25 -170.9(5) . . . . ?
C15 C16 C24 C26A 179.6(4) . . . . ?
C17 C16 C24 C26A -0.6(5) . . . . ?
C15 C16 C24 C27 125.7(4) . . . . ?
C17 C16 C24 C27 -54.4(5) . . . . ?
C15 C16 C24 C25A -66.0(5) . . . . ?
C17 C16 C24 C25A 113.8(4) . . . . ?
C33 O1 C30 C31 -10.7(4) . . . . ?
Al3 O1 C30 C31 144.1(3) . . . . ?
O1 C30 C31 C32 31.0(4) . . . . ?
C30 C31 C32 C33 -39.9(4) . . . . ?
C30 O1 C33 C32 -14.4(4) . . . . ?
Al3 O1 C33 C32 -166.7(2) . . . . ?
C31 C32 C33 O1 33.1(4) . . . . ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.058



_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_mo_JL280_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2491671'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2025-09-26 deposited with the CCDC.	2025-12-03 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            'C36 H70 Ga K N2 O7'
_chemical_formula_weight         751.76

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.7173(12)
_cell_length_b                   24.778(3)
_cell_length_c                   17.120(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.452(2)
_cell_angle_gamma                90
_cell_volume                     4077.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    527
_cell_measurement_theta_min      1.347
_cell_measurement_theta_max      14.62

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   0.6734
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    0.822
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.928
_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            55659
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.1038
_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       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.456
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8332
_reflns_number_gt                5714
_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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+1.9953P] 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         8332
_refine_ls_number_parameters     464
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.002
_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 0.4660(3) 0.42477(10) 0.26325(15) 0.0217(6) Uani 1 1 d . . . . .
H1 H 0.372360 0.436956 0.254132 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5384(3) 0.41522(10) 0.20001(14) 0.0179(5) Uani 1 1 d . . . . .
C3 C 0.6795(3) 0.39831(10) 0.20833(15) 0.0191(6) Uani 1 1 d . . . . .
H3 H 0.715753 0.392713 0.160387 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7741(3) 0.38859(10) 0.27884(15) 0.0204(6) Uani 1 1 d . . . . .
C5 C 0.7405(3) 0.39303(10) 0.35447(15) 0.0226(6) Uani 1 1 d . . . . .
H5 H 0.808246 0.386112 0.399250 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4578(3) 0.42333(10) 0.11549(15) 0.0212(6) Uani 1 1 d . . . . .
C7 C 0.5424(3) 0.40978(12) 0.04917(15) 0.0260(6) Uani 1 1 d . . . . .
H7A H 0.484806 0.415613 -0.002109 0.039 Uiso 1 1 calc R U . . .
H7B H 0.571875 0.371948 0.053678 0.039 Uiso 1 1 calc R U . . .
H7C H 0.624566 0.433137 0.053569 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4112(3) 0.48234(11) 0.10482(16) 0.0285(7) Uani 1 1 d . . . . .
H8A H 0.362123 0.487613 0.051143 0.043 Uiso 1 1 calc R U . . .
H8B H 0.492933 0.505964 0.113425 0.043 Uiso 1 1 calc R U . . .
H8C H 0.348873 0.491146 0.143076 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3282(3) 0.38693(12) 0.10257(16) 0.0278(7) Uani 1 1 d . . . . .
H9A H 0.276146 0.393660 0.049981 0.042 Uiso 1 1 calc R U . . .
H9B H 0.268956 0.394930 0.142751 0.042 Uiso 1 1 calc R U . . .
H9C H 0.356930 0.348997 0.106745 0.042 Uiso 1 1 calc R U . . .
C10 C 0.9235(3) 0.37120(11) 0.26571(16) 0.0240(6) Uani 1 1 d . . . . .
C14 C 0.4719(3) 0.41653(14) 0.46492(17) 0.0388(8) Uani 1 1 d . . . . .
H14A H 0.514782 0.389223 0.502182 0.058 Uiso 1 1 calc R U . . .
H14B H 0.371742 0.409583 0.452561 0.058 Uiso 1 1 calc R U . . .
H14C H 0.487075 0.452433 0.488621 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2747(3) 0.23221(11) 0.36913(17) 0.0286(7) Uani 1 1 d . . . . .
H15A H 0.248141 0.248532 0.417540 0.034 Uiso 1 1 calc R U . . .
H15B H 0.194539 0.236120 0.326583 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3962(3) 0.26332(11) 0.34618(17) 0.0295(7) Uani 1 1 d . . . . .
H16A H 0.372826 0.302180 0.341329 0.035 Uiso 1 1 calc R U . . .
H16B H 0.478355 0.259068 0.387347 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5313(3) 0.27599(11) 0.24434(16) 0.0272(7) Uani 1 1 d . . . . .
H17A H 0.620280 0.272947 0.280588 0.033 Uiso 1 1 calc R U . . .
H17B H 0.502234 0.314312 0.242282 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5505(3) 0.25721(11) 0.16378(16) 0.0262(6) Uani 1 1 d . . . . .
H18A H 0.460587 0.258890 0.128136 0.031 Uiso 1 1 calc R U . . .
H18B H 0.617413 0.281030 0.142121 0.031 Uiso 1 1 calc R U . . .
C19 C 0.6437(3) 0.18629(11) 0.09615(17) 0.0279(7) Uani 1 1 d . . . . .
H19A H 0.717235 0.210715 0.082499 0.033 Uiso 1 1 calc R U . . .
H19B H 0.563809 0.187933 0.053084 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6985(3) 0.12931(11) 0.10486(17) 0.0283(7) Uani 1 1 d . . . . .
H20A H 0.732538 0.118806 0.055273 0.034 Uiso 1 1 calc R U . . .
H20B H 0.779133 0.128619 0.147583 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1686(3) 0.14588(11) 0.38328(15) 0.0249(6) Uani 1 1 d . . . . .
H21A H 0.106506 0.168589 0.410449 0.030 Uiso 1 1 calc R U . . .
H21B H 0.186148 0.112000 0.413783 0.030 Uiso 1 1 calc R U . . .
C22 C 0.0957(3) 0.13252(12) 0.30224(16) 0.0250(6) Uani 1 1 d . . . . .
H22A H 0.006474 0.114140 0.306095 0.030 Uiso 1 1 calc R U . . .
H22B H 0.075285 0.166085 0.271336 0.030 Uiso 1 1 calc R U . . .
C23 C 0.1062(3) 0.07027(11) 0.19874(16) 0.0270(7) Uani 1 1 d . . . . .
H23A H 0.055119 0.096381 0.161420 0.032 Uiso 1 1 calc R U . . .
H23B H 0.037535 0.045830 0.217666 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2045(3) 0.03836(11) 0.15785(17) 0.0268(7) Uani 1 1 d . . . . .
H24A H 0.258015 0.013189 0.195717 0.032 Uiso 1 1 calc R U . . .
H24B H 0.151727 0.016804 0.114821 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3693(3) 0.04615(11) 0.07054(16) 0.0262(6) Uani 1 1 d . . . . .
H25A H 0.304828 0.039764 0.021016 0.031 Uiso 1 1 calc R U . . .
H25B H 0.402329 0.010698 0.092471 0.031 Uiso 1 1 calc R U . . .
C26 C 0.4913(3) 0.07934(11) 0.05340(15) 0.0258(6) Uani 1 1 d . . . . .
H26A H 0.535857 0.060687 0.012492 0.031 Uiso 1 1 calc R U . . .
H26B H 0.456643 0.114578 0.031449 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3933(3) 0.16600(12) 0.45888(16) 0.0272(7) Uani 1 1 d . . . . .
H27A H 0.341292 0.174987 0.502738 0.033 Uiso 1 1 calc R U . . .
H27B H 0.472960 0.191176 0.461690 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4482(3) 0.10907(12) 0.47018(16) 0.0295(7) Uani 1 1 d . . . . .
H28A H 0.504567 0.105459 0.522996 0.035 Uiso 1 1 calc R U . . .
H28B H 0.369633 0.083333 0.466808 0.035 Uiso 1 1 calc R U . . .
C29 C 0.5755(3) 0.04227(11) 0.41345(16) 0.0277(7) Uani 1 1 d . . . . .
H29A H 0.495943 0.018549 0.393860 0.033 Uiso 1 1 calc R U . . .
H29B H 0.610805 0.031959 0.468632 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6882(3) 0.03551(11) 0.36322(15) 0.0265(6) Uani 1 1 d . . . . .
H30A H 0.764834 0.061111 0.380453 0.032 Uiso 1 1 calc R U . . .
H30B H 0.726009 -0.001606 0.369011 0.032 Uiso 1 1 calc R U . . .
C31 C 0.7383(3) 0.03891(11) 0.23299(16) 0.0263(6) Uani 1 1 d . . . . .
H31A H 0.789059 0.004658 0.245849 0.032 Uiso 1 1 calc R U . . .
H31B H 0.805855 0.068988 0.241863 0.032 Uiso 1 1 calc R U . . .
C32 C 0.6707(3) 0.03839(11) 0.14803(16) 0.0257(6) Uani 1 1 d . . . . .
H32A H 0.743113 0.031831 0.114033 0.031 Uiso 1 1 calc R U . . .
H32B H 0.603836 0.008058 0.140129 0.031 Uiso 1 1 calc R U . . .
C33 C 0.8027(3) 0.24563(12) 0.43493(17) 0.0299(7) Uani 1 1 d . . . . .
H33A H 0.901111 0.251201 0.458180 0.036 Uiso 1 1 calc R U . . .
H33B H 0.772425 0.276881 0.400637 0.036 Uiso 1 1 calc R U . . .
C34 C 0.7887(3) 0.19464(12) 0.38730(18) 0.0341(7) Uani 1 1 d . . . . .
H34A H 0.844654 0.197423 0.344289 0.051 Uiso 1 1 calc R U . . .
H34B H 0.690849 0.189112 0.365172 0.051 Uiso 1 1 calc R U . . .
H34C H 0.821429 0.164038 0.421301 0.051 Uiso 1 1 calc R U . . .
C35 C 0.7092(3) 0.29054(12) 0.53690(18) 0.0344(7) Uani 1 1 d . . . . .
H35A H 0.664840 0.318510 0.500267 0.041 Uiso 1 1 calc R U . . .
H35B H 0.803384 0.303205 0.559328 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6237(4) 0.28103(15) 0.6019(2) 0.0530(10) Uani 1 1 d . . . . .
H36A H 0.616979 0.314631 0.631308 0.080 Uiso 1 1 calc R U . . .
H36B H 0.668182 0.253192 0.637735 0.080 Uiso 1 1 calc R U . . .
H36C H 0.530305 0.269060 0.579134 0.080 Uiso 1 1 calc R U . . .
Ga1 Ga 0.55650(3) 0.41319(2) 0.36695(2) 0.02199(9) Uani 1 1 d . . . . .
K1 K 0.44982(6) 0.13180(2) 0.25199(3) 0.01910(13) Uani 1 1 d . . . . .
N1 N 0.3016(2) 0.17433(9) 0.38352(13) 0.0221(5) Uani 1 1 d . . . . .
N2 N 0.5968(2) 0.08898(9) 0.12264(12) 0.0219(5) Uani 1 1 d . . . . .
O1 O 0.42675(19) 0.24328(7) 0.27277(10) 0.0252(4) Uani 1 1 d . . . . .
O2 O 0.60134(19) 0.20297(7) 0.16809(10) 0.0254(4) Uani 1 1 d . . . . .
O3 O 0.18200(18) 0.09836(7) 0.26389(10) 0.0242(4) Uani 1 1 d . . . . .
O4 O 0.29780(18) 0.07394(7) 0.12600(10) 0.0236(4) Uani 1 1 d . . . . .
O5 O 0.53155(19) 0.09710(7) 0.41059(10) 0.0246(4) Uani 1 1 d . . . . .
O6 O 0.63281(18) 0.04540(7) 0.28279(10) 0.0237(4) Uani 1 1 d . . . . .
O7 O 0.7185(2) 0.24133(8) 0.49594(11) 0.0325(5) Uani 1 1 d . . . . .
C11 C 0.9180(3) 0.31627(13) 0.22376(19) 0.0331(8) Uani 0.928(3) 1 d . U P A 1
H11A H 1.012543 0.304923 0.217881 0.050 Uiso 0.928(3) 1 calc R U P A 1
H11B H 0.861864 0.319390 0.171503 0.050 Uiso 0.928(3) 1 calc R U P A 1
H11C H 0.876064 0.289449 0.255128 0.050 Uiso 0.928(3) 1 calc R U P A 1
C12 C 1.0255(3) 0.36556(14) 0.34318(18) 0.0322(8) Uani 0.928(3) 1 d . U P A 1
H12A H 1.118683 0.357341 0.331012 0.048 Uiso 0.928(3) 1 calc R U P A 1
H12B H 0.994470 0.336304 0.374941 0.048 Uiso 0.928(3) 1 calc R U P A 1
H12C H 1.028179 0.399463 0.372853 0.048 Uiso 0.928(3) 1 calc R U P A 1
C13 C 0.9868(3) 0.41329(13) 0.21615(18) 0.0308(8) Uani 0.928(3) 1 d . U P A 1
H13A H 1.082100 0.402716 0.210686 0.046 Uiso 0.928(3) 1 calc R U P A 1
H13B H 0.988044 0.448521 0.242269 0.046 Uiso 0.928(3) 1 calc R U P A 1
H13C H 0.930830 0.415609 0.163759 0.046 Uiso 0.928(3) 1 calc R U P A 1
C11A C 0.955(4) 0.3163(17) 0.298(3) 0.034(7) Uani 0.072(3) 1 d . U P A 2
H11D H 1.045814 0.304722 0.285230 0.050 Uiso 0.072(3) 1 calc R U P A 2
H11E H 0.883059 0.291168 0.273565 0.050 Uiso 0.072(3) 1 calc R U P A 2
H11F H 0.956923 0.316652 0.354944 0.050 Uiso 0.072(3) 1 calc R U P A 2
C12A C 1.030(4) 0.4139(16) 0.300(2) 0.025(6) Uani 0.072(3) 1 d . U P A 2
H12D H 1.095195 0.420668 0.262783 0.037 Uiso 0.072(3) 1 calc R U P A 2
H12E H 1.080696 0.400819 0.350152 0.037 Uiso 0.072(3) 1 calc R U P A 2
H12F H 0.981085 0.447417 0.309253 0.037 Uiso 0.072(3) 1 calc R U P A 2
C13A C 0.946(4) 0.3683(18) 0.176(2) 0.035(7) Uani 0.072(3) 1 d . U P A 2
H13D H 1.036566 0.352157 0.171798 0.053 Uiso 0.072(3) 1 calc R U P A 2
H13E H 0.942152 0.404848 0.153304 0.053 Uiso 0.072(3) 1 calc R U P A 2
H13F H 0.872180 0.346250 0.145957 0.053 Uiso 0.072(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.395(3) . ?
C1 Ga1 1.884(3) . ?
C2 C3 1.420(4) . ?
C2 C6 1.554(3) . ?
C3 C4 1.426(4) . ?
C4 C5 1.386(4) . ?
C4 C10 1.562(4) . ?
C5 Ga1 1.898(3) . ?
C6 C8 1.534(4) . ?
C6 C7 1.534(4) . ?
C6 C9 1.538(4) . ?
C10 C11A 1.48(4) . ?
C10 C13 1.529(4) . ?
C10 C12A 1.53(4) . ?
C10 C11 1.536(4) . ?
C10 C12 1.541(4) . ?
C10 C13A 1.59(4) . ?
C14 Ga1 1.975(3) . ?
C15 N1 1.472(3) . ?
C15 C16 1.509(4) . ?
C16 O1 1.423(3) . ?
C17 O1 1.440(3) . ?
C17 C18 1.493(4) . ?
C18 O2 1.430(3) . ?
C19 O2 1.417(3) . ?
C19 C20 1.509(4) . ?
C20 N2 1.468(3) . ?
C21 N1 1.471(3) . ?
C21 C22 1.499(4) . ?
C22 O3 1.419(3) . ?
C23 O3 1.425(3) . ?
C23 C24 1.492(4) . ?
C24 O4 1.429(3) . ?
C24 K1 3.537(3) . ?
C25 O4 1.432(3) . ?
C25 C26 1.507(4) . ?
C26 N2 1.468(3) . ?
C27 N1 1.471(3) . ?
C27 C28 1.511(4) . ?
C28 O5 1.424(3) . ?
C29 O5 1.423(3) . ?
C29 C30 1.497(4) . ?
C30 O6 1.424(3) . ?
C31 O6 1.435(3) . ?
C31 C32 1.505(4) . ?
C32 N2 1.478(3) . ?
C33 O7 1.422(3) . ?
C33 C34 1.499(4) . ?
C35 O7 1.416(3) . ?
C35 C36 1.502(4) . ?
K1 O3 2.7671(19) . ?
K1 O6 2.7834(18) . ?
K1 O1 2.7981(19) . ?
K1 O4 2.8202(18) . ?
K1 O2 2.8218(19) . ?
K1 O5 2.8475(18) . ?
K1 N2 3.000(2) . ?
K1 N1 3.035(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
C2 C1 Ga1 119.15(19) . . ?
C1 C2 C3 124.1(2) . . ?
C1 C2 C6 117.3(2) . . ?
C3 C2 C6 118.6(2) . . ?
C2 C3 C4 128.9(2) . . ?
C5 C4 C3 124.5(2) . . ?
C5 C4 C10 120.5(2) . . ?
C3 C4 C10 115.0(2) . . ?
C4 C5 Ga1 118.8(2) . . ?
C8 C6 C7 107.5(2) . . ?
C8 C6 C9 108.7(2) . . ?
C7 C6 C9 106.4(2) . . ?
C8 C6 C2 109.5(2) . . ?
C7 C6 C2 114.2(2) . . ?
C9 C6 C2 110.4(2) . . ?
C11A C10 C12A 114(2) . . ?
C13 C10 C11 109.5(2) . . ?
C13 C10 C12 106.2(2) . . ?
C11 C10 C12 107.2(2) . . ?
C11A C10 C4 110.3(16) . . ?
C13 C10 C4 110.5(2) . . ?
C12A C10 C4 110.0(14) . . ?
C11 C10 C4 110.0(2) . . ?
C12 C10 C4 113.3(2) . . ?
C11A C10 C13A 105(2) . . ?
C12A C10 C13A 103(2) . . ?
C4 C10 C13A 114.4(15) . . ?
N1 C15 C16 114.5(2) . . ?
O1 C16 C15 108.9(2) . . ?
O1 C17 C18 109.1(2) . . ?
O2 C18 C17 109.5(2) . . ?
O2 C19 C20 109.3(2) . . ?
N2 C20 C19 114.8(2) . . ?
N1 C21 C22 113.8(2) . . ?
O3 C22 C21 109.2(2) . . ?
O3 C23 C24 109.5(2) . . ?
O4 C24 C23 109.8(2) . . ?
O4 C24 K1 49.25(11) . . ?
C23 C24 K1 82.79(15) . . ?
O4 C25 C26 109.8(2) . . ?
N2 C26 C25 114.1(2) . . ?
N1 C27 C28 113.6(2) . . ?
O5 C28 C27 109.3(2) . . ?
O5 C29 C30 109.2(2) . . ?
O6 C30 C29 109.4(2) . . ?
O6 C31 C32 109.1(2) . . ?
N2 C32 C31 113.6(2) . . ?
O7 C33 C34 108.7(2) . . ?
O7 C35 C36 108.3(3) . . ?
C1 Ga1 C5 104.52(11) . . ?
C1 Ga1 C14 126.80(12) . . ?
C5 Ga1 C14 128.55(12) . . ?
O3 K1 O6 109.71(6) . . ?
O3 K1 O1 101.10(6) . . ?
O6 K1 O1 142.76(6) . . ?
O3 K1 O4 60.76(5) . . ?
O6 K1 O4 90.12(5) . . ?
O1 K1 O4 123.80(6) . . ?
O3 K1 O2 142.31(6) . . ?
O6 K1 O2 102.15(6) . . ?
O1 K1 O2 60.36(5) . . ?
O4 K1 O2 100.49(5) . . ?
O3 K1 O5 88.45(5) . . ?
O6 K1 O5 60.41(5) . . ?
O1 K1 O5 101.14(5) . . ?
O4 K1 O5 128.11(6) . . ?
O2 K1 O5 125.51(6) . . ?
O3 K1 N2 120.23(6) . . ?
O6 K1 N2 60.50(6) . . ?
O1 K1 N2 119.91(6) . . ?
O4 K1 N2 60.55(6) . . ?
O2 K1 N2 60.30(6) . . ?
O5 K1 N2 120.05(6) . . ?
O3 K1 N1 59.68(5) . . ?
O6 K1 N1 119.09(6) . . ?
O1 K1 N1 60.48(6) . . ?
O4 K1 N1 119.45(6) . . ?
O2 K1 N1 120.05(6) . . ?
O5 K1 N1 59.58(6) . . ?
N2 K1 N1 179.57(6) . . ?
O3 K1 C24 42.22(6) . . ?
O6 K1 C24 87.23(6) . . ?
O1 K1 C24 130.01(6) . . ?
O4 K1 C24 22.57(6) . . ?
O2 K1 C24 122.97(6) . . ?
O5 K1 C24 108.16(6) . . ?
N2 K1 C24 78.13(6) . . ?
N1 K1 C24 101.76(6) . . ?
C27 N1 C21 110.7(2) . . ?
C27 N1 C15 110.7(2) . . ?
C21 N1 C15 109.4(2) . . ?
C27 N1 K1 108.04(15) . . ?
C21 N1 K1 110.11(15) . . ?
C15 N1 K1 107.82(15) . . ?
C20 N2 C26 110.8(2) . . ?
C20 N2 C32 109.0(2) . . ?
C26 N2 C32 110.5(2) . . ?
C20 N2 K1 108.69(15) . . ?
C26 N2 K1 107.57(14) . . ?
C32 N2 K1 110.27(15) . . ?
C16 O1 C17 110.60(19) . . ?
C16 O1 K1 119.20(15) . . ?
C17 O1 K1 116.04(15) . . ?
C19 O2 C18 111.8(2) . . ?
C19 O2 K1 120.03(15) . . ?
C18 O2 K1 114.28(15) . . ?
C22 O3 C23 112.4(2) . . ?
C22 O3 K1 118.80(15) . . ?
C23 O3 K1 118.19(14) . . ?
C24 O4 C25 110.7(2) . . ?
C24 O4 K1 108.18(14) . . ?
C25 O4 K1 120.06(14) . . ?
C29 O5 C28 112.0(2) . . ?
C29 O5 K1 111.19(15) . . ?
C28 O5 K1 120.80(15) . . ?
C30 O6 C31 110.72(19) . . ?
C30 O6 K1 117.10(15) . . ?
C31 O6 K1 117.76(15) . . ?
C35 O7 C33 112.6(2) . . ?

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.069



_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_mo_JL274_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2491669'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2025-09-26 deposited with the CCDC.	2025-12-03 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            'C29 H51 Ga3'
_chemical_formula_weight         608.85

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.4679(5)
_cell_length_b                   14.1227(7)
_cell_length_c                   20.4969(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3030.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    136
_cell_measurement_theta_min      3.887
_cell_measurement_theta_max      29.36

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   0.5718
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.187
_exptl_absorpt_coefficient_mu    2.662
_shelx_estimated_absorpt_T_min   0.494
_shelx_estimated_absorpt_T_max   0.636
_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            28350
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.987
_diffrn_reflns_theta_max         30.518
_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             9231
_reflns_number_gt                7308
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2712 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9231
_refine_ls_number_parameters     351
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.000
_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 0.0173(4) 0.1669(3) 0.29330(19) 0.0176(8) Uani 1 1 d . . . . .
H1 H -0.007(4) 0.107(3) 0.281(2) 0.017(11) Uiso 1 1 d . . . . .
C2 C 0.0217(4) 0.1856(3) 0.36136(19) 0.0177(8) Uani 1 1 d . . . . .
C3 C 0.0313(3) 0.2758(3) 0.38870(18) 0.0181(8) Uani 1 1 d . . . . .
H3 H 0.043693 0.276983 0.434610 0.022 Uiso 1 1 calc R U . . .
C4 C 0.0254(4) 0.3647(3) 0.35878(19) 0.0173(8) Uani 1 1 d . . . . .
C5 C 0.0246(4) 0.3793(3) 0.29046(19) 0.0179(8) Uani 1 1 d . . . . .
H5 H 0.011(4) 0.434(3) 0.279(2) 0.014(11) Uiso 1 1 d . . . . .
C6 C 0.0174(4) 0.1024(3) 0.41137(19) 0.0197(9) Uani 1 1 d . . . . .
C7 C 0.1451(4) 0.1011(3) 0.4489(2) 0.0250(10) Uani 1 1 d . . . . .
H7A H 0.215864 0.094700 0.417922 0.037 Uiso 1 1 calc R U . . .
H7B H 0.145880 0.047404 0.479213 0.037 Uiso 1 1 calc R U . . .
H7C H 0.154573 0.160222 0.473402 0.037 Uiso 1 1 calc R U . . .
C8 C -0.0941(4) 0.1159(3) 0.4586(2) 0.0283(10) Uani 1 1 d . . . . .
H8A H -0.174574 0.115507 0.434161 0.042 Uiso 1 1 calc R U . . .
H8B H -0.084678 0.176577 0.481254 0.042 Uiso 1 1 calc R U . . .
H8C H -0.094428 0.064292 0.490512 0.042 Uiso 1 1 calc R U . . .
C9 C 0.0016(5) 0.0054(3) 0.3795(2) 0.0329(12) Uani 1 1 d . . . . .
H9A H -0.080942 0.002569 0.356980 0.049 Uiso 1 1 calc R U . . .
H9B H 0.005012 -0.043967 0.413024 0.049 Uiso 1 1 calc R U . . .
H9C H 0.070581 -0.004704 0.347887 0.049 Uiso 1 1 calc R U . . .
C10 C 0.0231(4) 0.4505(3) 0.4054(2) 0.0208(9) Uani 1 1 d . . . . .
C11 C 0.0025(6) 0.5435(4) 0.3724(2) 0.0433(15) Uani 1 1 d . . . . .
H11A H 0.071664 0.554793 0.341087 0.065 Uiso 1 1 calc R U . . .
H11B H 0.001894 0.594146 0.405049 0.065 Uiso 1 1 calc R U . . .
H11C H -0.079464 0.542551 0.349320 0.065 Uiso 1 1 calc R U . . .
C12 C 0.1496(5) 0.4542(4) 0.4420(3) 0.0444(15) Uani 1 1 d . . . . .
H12A H 0.219341 0.465109 0.411036 0.067 Uiso 1 1 calc R U . . .
H12B H 0.163468 0.394064 0.464752 0.067 Uiso 1 1 calc R U . . .
H12C H 0.147317 0.505963 0.473890 0.067 Uiso 1 1 calc R U . . .
C13 C -0.0874(5) 0.4395(4) 0.4554(2) 0.0405(13) Uani 1 1 d . . . . .
H13A H -0.168448 0.432177 0.431983 0.061 Uiso 1 1 calc R U . . .
H13B H -0.091344 0.495922 0.483133 0.061 Uiso 1 1 calc R U . . .
H13C H -0.072097 0.383511 0.482483 0.061 Uiso 1 1 calc R U . . .
C14 C -0.1131(4) 0.2730(4) 0.15187(19) 0.0268(9) Uani 1 1 d . . . . .
H14A H -0.047936 0.272950 0.117566 0.040 Uiso 1 1 calc R U . . .
H14B H -0.166114 0.329936 0.147760 0.040 Uiso 1 1 calc R U . . .
H14C H -0.166986 0.216622 0.147452 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3132(3) 0.2720(3) 0.31331(18) 0.0164(7) Uani 1 1 d . . . . .
H15 H 0.308(4) 0.279(3) 0.3600(19) 0.015(10) Uiso 1 1 d . . . . .
C16 C 0.4395(3) 0.2687(3) 0.28668(18) 0.0144(7) Uani 1 1 d . . . . .
C17 C 0.4612(4) 0.2615(3) 0.21943(18) 0.0193(8) Uani 1 1 d . . . . .
H17 H 0.547708 0.258901 0.205500 0.023 Uiso 1 1 calc R U . . .
C18 C 0.3666(4) 0.2578(3) 0.17042(19) 0.0216(9) Uani 1 1 d . . . . .
C19 C 0.2350(4) 0.2634(3) 0.18481(19) 0.0210(8) Uani 1 1 d . . . . .
H19 H 0.187(4) 0.260(3) 0.149(2) 0.021(11) Uiso 1 1 d . . . . .
C20 C 0.5526(3) 0.2767(3) 0.33420(18) 0.0194(8) Uani 1 1 d . . . . .
C21 C 0.5448(4) 0.1972(4) 0.3846(2) 0.0295(11) Uani 1 1 d . . . . .
H21A H 0.552146 0.135876 0.362510 0.044 Uiso 1 1 calc R U . . .
H21B H 0.462662 0.200660 0.407400 0.044 Uiso 1 1 calc R U . . .
H21C H 0.614517 0.204078 0.416112 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5445(4) 0.3742(3) 0.3681(2) 0.0274(10) Uani 1 1 d . . . . .
H22A H 0.548607 0.424466 0.335177 0.041 Uiso 1 1 calc R U . . .
H22B H 0.616048 0.381146 0.398571 0.041 Uiso 1 1 calc R U . . .
H22C H 0.463730 0.378973 0.392049 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6840(3) 0.2707(3) 0.3012(2) 0.0229(8) Uani 1 1 d . . . . .
H23A H 0.692634 0.209301 0.279289 0.034 Uiso 1 1 calc R U . . .
H23B H 0.751160 0.277254 0.334156 0.034 Uiso 1 1 calc R U . . .
H23C H 0.692010 0.321623 0.268972 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4118(4) 0.2477(4) 0.0990(2) 0.0341(12) Uani 1 1 d . U . . .
C28 C 0.2853(4) 0.0406(3) 0.2596(2) 0.0277(9) Uani 1 1 d . . . . .
H28A H 0.226318 -0.000262 0.235400 0.042 Uiso 1 1 calc R U . . .
H28B H 0.296976 0.015538 0.303776 0.042 Uiso 1 1 calc R U . . .
H28C H 0.367931 0.042359 0.237133 0.042 Uiso 1 1 calc R U . . .
C29 C 0.2918(4) 0.4947(3) 0.2420(2) 0.0341(11) Uani 1 1 d . . . . .
H29A H 0.366659 0.489055 0.213478 0.051 Uiso 1 1 calc R U . . .
H29B H 0.317508 0.522746 0.283670 0.051 Uiso 1 1 calc R U . . .
H29C H 0.227791 0.535159 0.221033 0.051 Uiso 1 1 calc R U . . .
Ga1 Ga 0.21429(4) 0.16984(3) 0.26456(2) 0.01713(10) Uani 1 1 d . . . . .
Ga2 Ga 0.21848(4) 0.36794(3) 0.25744(2) 0.01801(10) Uani 1 1 d . . . . .
Ga3 Ga -0.03039(4) 0.27219(3) 0.23711(2) 0.01788(10) Uani 1 1 d . . . . .
C25 C 0.3100(8) 0.2466(9) 0.0492(4) 0.059(4) Uani 0.646(8) 1 d . U P A 1
H25A H 0.348063 0.237670 0.005984 0.088 Uiso 0.646(8) 1 calc R U P A 1
H25B H 0.263699 0.306918 0.050291 0.088 Uiso 0.646(8) 1 calc R U P A 1
H25C H 0.250653 0.194621 0.058341 0.088 Uiso 0.646(8) 1 calc R U P A 1
C26 C 0.4943(10) 0.1565(8) 0.0940(4) 0.053(3) Uani 0.646(8) 1 d . U P A 1
H26A H 0.444176 0.101975 0.108738 0.079 Uiso 0.646(8) 1 calc R U P A 1
H26B H 0.570315 0.163266 0.121491 0.079 Uiso 0.646(8) 1 calc R U P A 1
H26C H 0.520419 0.146897 0.048556 0.079 Uiso 0.646(8) 1 calc R U P A 1
C27 C 0.5027(8) 0.3342(7) 0.0840(4) 0.047(2) Uani 0.646(8) 1 d . U P A 1
H27A H 0.534613 0.329261 0.039146 0.070 Uiso 0.646(8) 1 calc R U P A 1
H27B H 0.574833 0.333605 0.114413 0.070 Uiso 0.646(8) 1 calc R U P A 1
H27C H 0.454957 0.393468 0.088985 0.070 Uiso 0.646(8) 1 calc R U P A 1
C25A C 0.3421(15) 0.1527(12) 0.0694(6) 0.039(4) Uani 0.354(8) 1 d . U P A 2
H25D H 0.249231 0.158981 0.073703 0.058 Uiso 0.354(8) 1 calc R U P A 2
H25E H 0.371037 0.096828 0.093512 0.058 Uiso 0.354(8) 1 calc R U P A 2
H25F H 0.364409 0.145772 0.023175 0.058 Uiso 0.354(8) 1 calc R U P A 2
C26A C 0.5484(13) 0.2349(17) 0.0871(6) 0.055(6) Uani 0.354(8) 1 d . U P A 2
H26D H 0.563424 0.228340 0.040086 0.083 Uiso 0.354(8) 1 calc R U P A 2
H26E H 0.578094 0.177743 0.109545 0.083 Uiso 0.354(8) 1 calc R U P A 2
H26F H 0.595180 0.290013 0.103547 0.083 Uiso 0.354(8) 1 calc R U P A 2
C27A C 0.3558(16) 0.3263(13) 0.0577(7) 0.045(4) Uani 0.354(8) 1 d . U P A 2
H27D H 0.372029 0.313196 0.011531 0.068 Uiso 0.354(8) 1 calc R U P A 2
H27E H 0.395578 0.386688 0.069731 0.068 Uiso 0.354(8) 1 calc R U P A 2
H27F H 0.263437 0.330074 0.065244 0.068 Uiso 0.354(8) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.421(5) . ?
C1 Ga3 1.947(4) . ?
C1 Ga1 2.145(4) . ?
C2 C3 1.395(6) . ?
C2 C6 1.560(6) . ?
C3 C4 1.399(6) . ?
C4 C5 1.416(5) . ?
C4 C10 1.543(6) . ?
C5 Ga3 1.953(4) . ?
C5 Ga2 2.145(4) . ?
C6 C9 1.527(6) . ?
C6 C8 1.528(6) . ?
C6 C7 1.542(6) . ?
C10 C11 1.493(7) . ?
C10 C12 1.523(6) . ?
C10 C13 1.553(6) . ?
C14 Ga3 1.950(4) . ?
C15 C16 1.432(5) . ?
C15 Ga2 2.032(4) . ?
C15 Ga1 2.038(4) . ?
C16 C17 1.401(5) . ?
C16 C20 1.537(5) . ?
C17 C18 1.412(5) . ?
C18 C19 1.412(5) . ?
C18 C24 1.545(5) . ?
C19 Ga2 2.104(4) . ?
C19 Ga1 2.113(4) . ?
C20 C21 1.527(6) . ?
C20 C23 1.535(5) . ?
C20 C22 1.546(6) . ?
C24 C26A 1.462(14) . ?
C24 C25 1.475(9) . ?
C24 C27A 1.515(16) . ?
C24 C26 1.553(11) . ?
C24 C27 1.580(10) . ?
C24 C25A 1.643(16) . ?
C28 Ga1 1.973(4) . ?
C29 Ga2 1.973(4) . ?
Ga1 Ga2 2.8018(6) . ?
Ga1 Ga3 2.9943(6) . ?
Ga2 Ga3 2.9646(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Ga3 116.5(3) . . ?
C2 C1 Ga1 103.6(3) . . ?
Ga3 C1 Ga1 93.95(16) . . ?
C3 C2 C1 124.6(4) . . ?
C3 C2 C6 115.2(3) . . ?
C1 C2 C6 120.2(4) . . ?
C2 C3 C4 129.8(3) . . ?
C3 C4 C5 124.4(4) . . ?
C3 C4 C10 115.7(3) . . ?
C5 C4 C10 119.9(4) . . ?
C4 C5 Ga3 116.3(3) . . ?
C4 C5 Ga2 107.2(3) . . ?
Ga3 C5 Ga2 92.55(17) . . ?
C9 C6 C8 107.5(4) . . ?
C9 C6 C7 107.3(4) . . ?
C8 C6 C7 110.3(3) . . ?
C9 C6 C2 113.4(3) . . ?
C8 C6 C2 110.1(4) . . ?
C7 C6 C2 108.2(3) . . ?
C11 C10 C12 108.6(4) . . ?
C11 C10 C4 114.4(4) . . ?
C12 C10 C4 108.6(4) . . ?
C11 C10 C13 106.2(4) . . ?
C12 C10 C13 109.0(4) . . ?
C4 C10 C13 109.9(4) . . ?
C16 C15 Ga2 104.9(3) . . ?
C16 C15 Ga1 105.0(3) . . ?
Ga2 C15 Ga1 87.02(14) . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 C20 120.3(3) . . ?
C15 C16 C20 117.9(3) . . ?
C16 C17 C18 126.1(3) . . ?
C19 C18 C17 122.3(3) . . ?
C19 C18 C24 120.1(4) . . ?
C17 C18 C24 117.6(3) . . ?
C18 C19 Ga2 105.5(3) . . ?
C18 C19 Ga1 103.1(3) . . ?
Ga2 C19 Ga1 83.28(14) . . ?
C21 C20 C23 107.8(4) . . ?
C21 C20 C16 109.5(3) . . ?
C23 C20 C16 114.0(3) . . ?
C21 C20 C22 110.4(3) . . ?
C23 C20 C22 107.2(3) . . ?
C16 C20 C22 107.9(3) . . ?
C26A C24 C27A 112.1(11) . . ?
C26A C24 C18 118.0(6) . . ?
C25 C24 C18 115.8(5) . . ?
C27A C24 C18 110.0(7) . . ?
C25 C24 C26 110.3(7) . . ?
C18 C24 C26 108.0(4) . . ?
C25 C24 C27 107.9(6) . . ?
C18 C24 C27 107.3(5) . . ?
C26 C24 C27 107.0(6) . . ?
C26A C24 C25A 105.8(11) . . ?
C27A C24 C25A 102.7(9) . . ?
C18 C24 C25A 106.9(6) . . ?
C28 Ga1 C15 119.26(18) . . ?
C28 Ga1 C19 119.98(18) . . ?
C15 Ga1 C19 83.38(17) . . ?
C28 Ga1 C1 110.99(17) . . ?
C15 Ga1 C1 111.57(15) . . ?
C19 Ga1 C1 108.86(15) . . ?
C28 Ga1 Ga2 156.19(13) . . ?
C15 Ga1 Ga2 46.41(12) . . ?
C19 Ga1 Ga2 48.23(12) . . ?
C1 Ga1 Ga2 92.81(12) . . ?
C28 Ga1 Ga3 139.38(13) . . ?
C15 Ga1 Ga3 100.65(11) . . ?
C19 Ga1 Ga3 68.93(11) . . ?
C1 Ga1 Ga3 40.43(11) . . ?
Ga2 Ga1 Ga3 61.418(15) . . ?
C29 Ga2 C15 120.37(18) . . ?
C29 Ga2 C19 119.41(19) . . ?
C15 Ga2 C19 83.73(16) . . ?
C29 Ga2 C5 110.56(18) . . ?
C15 Ga2 C5 109.47(15) . . ?
C19 Ga2 C5 110.68(16) . . ?
C29 Ga2 Ga1 156.95(14) . . ?
C15 Ga2 Ga1 46.57(12) . . ?
C19 Ga2 Ga1 48.49(11) . . ?
C5 Ga2 Ga1 92.48(12) . . ?
C29 Ga2 Ga3 137.14(13) . . ?
C15 Ga2 Ga3 101.76(11) . . ?
C19 Ga2 Ga3 69.66(11) . . ?
C5 Ga2 Ga3 41.16(12) . . ?
Ga1 Ga2 Ga3 62.492(15) . . ?
C1 Ga3 C14 130.4(2) . . ?
C1 Ga3 C5 100.65(16) . . ?
C14 Ga3 C5 128.9(2) . . ?
C1 Ga3 Ga2 92.30(12) . . ?
C14 Ga3 Ga2 120.90(14) . . ?
C5 Ga3 Ga2 46.29(12) . . ?
C1 Ga3 Ga1 45.62(12) . . ?
C14 Ga3 Ga1 123.45(14) . . ?
C5 Ga3 Ga1 90.93(13) . . ?
Ga2 Ga3 Ga1 56.090(14) . . ?

_refine_diff_density_max         0.925
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.099



_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_2_mo_MS26_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2491668'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2025-09-26 deposited with the CCDC.	2025-12-03 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            'C28 H51 Al2 Y'
_chemical_formula_weight         530.55

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'
Y Y -2.7962 3.5667 '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                   15.1319(5)
_cell_length_b                   9.5282(3)
_cell_length_c                   20.7917(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.0960(10)
_cell_angle_gamma                90
_cell_volume                     2931.19(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    134
_cell_measurement_theta_min      3.502
_cell_measurement_theta_max      25.62

_exptl_crystal_description       plate
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   0.6595
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    2.062
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53686
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.376
_diffrn_reflns_theta_max         28.304
_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             7281
_reflns_number_gt                5797
_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-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)+(0.0308P)²+0.6440P] 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         7281
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.23176(12) 0.19174(18) 0.35874(8) 0.0140(4) Uani 1 1 d . . . . .
H1 H 0.2399(13) 0.097(2) 0.3476(9) 0.022(5) Uiso 1 1 d . . . . .
C2 C 0.16253(12) 0.20626(18) 0.39938(8) 0.0142(4) Uani 1 1 d . . . . .
C3 C 0.15628(12) 0.32289(18) 0.43644(8) 0.0152(4) Uani 1 1 d . . . . .
H3 H 0.102348 0.330143 0.452783 0.018 Uiso 1 1 calc R U . . .
C4 C 0.22036(12) 0.43791(17) 0.45459(8) 0.0130(3) Uani 1 1 d . . . . .
C5 C 0.30555(12) 0.43826(18) 0.44064(8) 0.0140(4) Uani 1 1 d . . . . .
H5 H 0.3460(13) 0.511(2) 0.4613(9) 0.016(5) Uiso 1 1 d . . . . .
C6 C 0.09376(12) 0.08745(18) 0.40365(9) 0.0174(4) Uani 1 1 d . . . . .
C7 C 0.10943(14) 0.0362(2) 0.47532(9) 0.0237(4) Uani 1 1 d . . . . .
H7A H 0.069297 -0.043194 0.478244 0.036 Uiso 1 1 calc R U . . .
H7B H 0.096525 0.112702 0.503491 0.036 Uiso 1 1 calc R U . . .
H7C H 0.172458 0.006480 0.489874 0.036 Uiso 1 1 calc R U . . .
C8 C -0.00350(13) 0.1433(2) 0.38195(10) 0.0234(4) Uani 1 1 d . . . . .
H8A H -0.013126 0.176339 0.336375 0.035 Uiso 1 1 calc R U . . .
H8B H -0.012786 0.221174 0.410603 0.035 Uiso 1 1 calc R U . . .
H8C H -0.046445 0.067888 0.385071 0.035 Uiso 1 1 calc R U . . .
C9 C 0.10299(14) -0.04051(19) 0.36089(10) 0.0231(4) Uani 1 1 d . . . . .
H9A H 0.095630 -0.011146 0.314896 0.035 Uiso 1 1 calc R U . . .
H9B H 0.056367 -0.109602 0.364656 0.035 Uiso 1 1 calc R U . . .
H9C H 0.162878 -0.082625 0.375760 0.035 Uiso 1 1 calc R U . . .
C10 C 0.18623(12) 0.55164(17) 0.49667(8) 0.0154(4) Uani 1 1 d . . . . .
C11 C 0.09421(12) 0.60709(19) 0.45956(9) 0.0208(4) Uani 1 1 d . . . . .
H11A H 0.100331 0.644873 0.416874 0.031 Uiso 1 1 calc R U . . .
H11B H 0.073496 0.681458 0.485435 0.031 Uiso 1 1 calc R U . . .
H11C H 0.050155 0.530298 0.452724 0.031 Uiso 1 1 calc R U . . .
C12 C 0.17663(14) 0.4865(2) 0.56267(9) 0.0230(4) Uani 1 1 d . . . . .
H12A H 0.132619 0.409674 0.554460 0.035 Uiso 1 1 calc R U . . .
H12B H 0.155861 0.558281 0.589832 0.035 Uiso 1 1 calc R U . . .
H12C H 0.235313 0.449974 0.585698 0.035 Uiso 1 1 calc R U . . .
C13 C 0.25028(13) 0.67714(19) 0.51208(9) 0.0211(4) Uani 1 1 d . . . . .
H13A H 0.257103 0.721653 0.470904 0.032 Uiso 1 1 calc R U . . .
H13B H 0.309426 0.644969 0.536355 0.032 Uiso 1 1 calc R U . . .
H13C H 0.225335 0.745180 0.538840 0.032 Uiso 1 1 calc R U . . .
C14 C 0.45130(13) 0.2417(2) 0.38446(10) 0.0173(4) Uani 1 1 d . . . . .
H14A H 0.5011(16) 0.277(2) 0.4166(12) 0.046(7) Uiso 1 1 d . . . . .
H14B H 0.4591(15) 0.279(2) 0.3451(11) 0.040(7) Uiso 1 1 d . . . . .
H14C H 0.4589(14) 0.142(2) 0.3814(10) 0.035(6) Uiso 1 1 d . . . . .
C15 C 0.36861(14) 0.11112(19) 0.50554(9) 0.0230(4) Uani 1 1 d . . . . .
H15A H 0.358228 0.013461 0.491153 0.035 Uiso 1 1 calc R U . . .
H15B H 0.328698 0.134992 0.535444 0.035 Uiso 1 1 calc R U . . .
H15C H 0.431733 0.122764 0.528425 0.035 Uiso 1 1 calc R U . . .
C16 C 0.38929(12) 0.68459(18) 0.33458(8) 0.0149(4) Uani 1 1 d . . . . .
C17 C 0.46302(12) 0.59449(17) 0.33278(8) 0.0147(4) Uani 1 1 d . . . . .
C18 C 0.44990(12) 0.53480(18) 0.26881(9) 0.0173(4) Uani 1 1 d . . . . .
C19 C 0.36726(13) 0.58883(18) 0.23139(8) 0.0165(4) Uani 1 1 d . . . . .
C20 C 0.33029(12) 0.68131(17) 0.27211(9) 0.0155(4) Uani 1 1 d . . . . .
C21 C 0.38253(14) 0.78443(19) 0.38926(9) 0.0229(4) Uani 1 1 d . . . . .
H21A H 0.417971 0.868936 0.385413 0.034 Uiso 1 1 calc R U . . .
H21B H 0.406063 0.739152 0.431712 0.034 Uiso 1 1 calc R U . . .
H21C H 0.319126 0.810328 0.386315 0.034 Uiso 1 1 calc R U . . .
C22 C 0.54543(13) 0.5777(2) 0.38707(10) 0.0263(4) Uani 1 1 d . . . . .
H22A H 0.577246 0.491267 0.380035 0.040 Uiso 1 1 calc R U . . .
H22B H 0.527050 0.572552 0.429483 0.040 Uiso 1 1 calc R U . . .
H22C H 0.585673 0.658250 0.387027 0.040 Uiso 1 1 calc R U . . .
C23 C 0.51542(14) 0.44228(19) 0.24340(11) 0.0258(5) Uani 1 1 d . . . . .
H23A H 0.482174 0.380468 0.209012 0.039 Uiso 1 1 calc R U . . .
H23B H 0.549370 0.385392 0.279532 0.039 Uiso 1 1 calc R U . . .
H23C H 0.557447 0.500662 0.225078 0.039 Uiso 1 1 calc R U . . .
C24 C 0.33115(16) 0.5656(2) 0.15911(9) 0.0299(5) Uani 1 1 d . . . . .
H24A H 0.348654 0.644446 0.134204 0.045 Uiso 1 1 calc R U . . .
H24B H 0.265092 0.558838 0.150602 0.045 Uiso 1 1 calc R U . . .
H24C H 0.356166 0.478344 0.145432 0.045 Uiso 1 1 calc R U . . .
C25 C 0.25010(13) 0.7754(2) 0.24953(10) 0.0260(4) Uani 1 1 d . . . . .
H25A H 0.211266 0.735551 0.210084 0.039 Uiso 1 1 calc R U . . .
H25B H 0.270894 0.868607 0.239321 0.039 Uiso 1 1 calc R U . . .
H25C H 0.215832 0.783499 0.284475 0.039 Uiso 1 1 calc R U . . .
C26 C 0.29061(14) 0.2403(2) 0.22357(9) 0.0175(4) Uani 1 1 d . . . . .
H26A H 0.2913(14) 0.139(2) 0.2219(10) 0.031(6) Uiso 1 1 d . . . . .
H26B H 0.3526(16) 0.268(2) 0.2367(11) 0.038(6) Uiso 1 1 d . . . . .
H26C H 0.2739(13) 0.274(2) 0.1798(10) 0.027(6) Uiso 1 1 d . . . . .
C27 C 0.15023(14) 0.4605(2) 0.27500(10) 0.0195(4) Uani 1 1 d . . . . .
H27A H 0.1414(14) 0.515(2) 0.2337(11) 0.035(6) Uiso 1 1 d . . . . .
H27B H 0.0921(17) 0.444(2) 0.2835(11) 0.042(7) Uiso 1 1 d . . . . .
H27C H 0.1738(15) 0.527(2) 0.3099(11) 0.036(6) Uiso 1 1 d . . . . .
C28 C 0.07949(13) 0.1585(2) 0.20566(9) 0.0235(4) Uani 1 1 d . . . . .
H28A H 0.070264 0.201931 0.162044 0.035 Uiso 1 1 calc R U . . .
H28B H 0.024262 0.167818 0.222912 0.035 Uiso 1 1 calc R U . . .
H28C H 0.093847 0.058818 0.202265 0.035 Uiso 1 1 calc R U . . .
Y1 Y 0.32324(2) 0.42646(2) 0.32318(2) 0.01175(5) Uani 1 1 d . . . . .
Al1 Al 0.34304(4) 0.23515(5) 0.42893(2) 0.01388(12) Uani 1 1 d . . . . .
Al2 Al 0.17958(4) 0.25216(5) 0.26517(3) 0.01514(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 C2 1.484(2) . ?
C1 Al2 2.0239(18) . ?
C1 Al1 2.0264(18) . ?
C1 Y1 2.8095(17) . ?
C1 H1 0.947(19) . ?
C2 C3 1.367(2) . ?
C2 C6 1.553(2) . ?
C3 C4 1.459(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(2) . ?
C4 C10 1.548(2) . ?
C5 Al1 2.0455(18) . ?
C5 Y1 2.5144(17) . ?
C5 H5 0.964(19) . ?
C6 C9 1.532(2) . ?
C6 C7 1.539(3) . ?
C6 C8 1.541(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.530(2) . ?
C10 C11 1.537(3) . ?
C10 C12 1.541(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Al1 2.0438(19) . ?
C14 Y1 2.7281(19) . ?
C14 H14A 0.96(2) . ?
C14 H14B 0.92(2) . ?
C14 H14C 0.96(2) . ?
C15 Al1 1.9559(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C20 1.414(2) . ?
C16 C17 1.414(2) . ?
C16 C21 1.502(2) . ?
C16 Y1 2.6468(17) . ?
C17 C18 1.422(2) . ?
C17 C22 1.505(3) . ?
C17 Y1 2.6268(17) . ?
C18 C19 1.424(3) . ?
C18 C23 1.503(2) . ?
C18 Y1 2.6315(17) . ?
C19 C20 1.416(2) . ?
C19 C24 1.504(2) . ?
C19 Y1 2.6481(17) . ?
C20 C25 1.503(3) . ?
C20 Y1 2.6614(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Al2 2.048(2) . ?
C26 Y1 2.6928(19) . ?
C26 H26A 0.97(2) . ?
C26 H26B 0.96(2) . ?
C26 H26C 0.95(2) . ?
C27 Al2 2.054(2) . ?
C27 Y1 2.620(2) . ?
C27 H27A 0.99(2) . ?
C27 H27B 0.95(3) . ?
C27 H27C 0.97(2) . ?
C28 Al2 1.9585(19) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Y1 Al2 2.7999(6) . ?
Y1 Al1 2.8233(5) . ?
Y1 H14B 2.45(2) . ?
Y1 H26B 2.46(2) . ?
Y1 H27C 2.42(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
C2 C1 Al2 109.94(12) . . ?
C2 C1 Al1 98.64(11) . . ?
Al2 C1 Al1 137.07(9) . . ?
C2 C1 Y1 121.41(11) . . ?
Al2 C1 Y1 68.60(5) . . ?
Al1 C1 Y1 69.28(5) . . ?
C2 C1 H1 111.8(12) . . ?
Al2 C1 H1 94.6(12) . . ?
Al1 C1 H1 103.9(12) . . ?
Y1 C1 H1 126.8(12) . . ?
C3 C2 C1 122.51(16) . . ?
C3 C2 C6 115.73(15) . . ?
C1 C2 C6 121.75(15) . . ?
C2 C3 C4 129.46(16) . . ?
C2 C3 H3 115.3 . . ?
C4 C3 H3 115.3 . . ?
C5 C4 C3 123.16(15) . . ?
C5 C4 C10 123.67(16) . . ?
C3 C4 C10 112.93(15) . . ?
C4 C5 Al1 108.51(12) . . ?
C4 C5 Y1 119.90(12) . . ?
Al1 C5 Y1 75.73(6) . . ?
C4 C5 H5 116.2(11) . . ?
Al1 C5 H5 124.6(11) . . ?
Y1 C5 H5 106.2(11) . . ?
C9 C6 C7 107.17(15) . . ?
C9 C6 C8 107.61(15) . . ?
C7 C6 C8 109.70(15) . . ?
C9 C6 C2 113.78(15) . . ?
C7 C6 C2 108.52(15) . . ?
C8 C6 C2 109.99(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C10 C11 107.69(14) . . ?
C13 C10 C12 107.60(15) . . ?
C11 C10 C12 109.94(15) . . ?
C13 C10 C4 113.19(15) . . ?
C11 C10 C4 109.35(14) . . ?
C12 C10 C4 109.04(14) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Al1 C14 Y1 70.90(6) . . ?
Al1 C14 H14A 106.5(14) . . ?
Y1 C14 H14A 118.4(14) . . ?
Al1 C14 H14B 132.5(14) . . ?
Y1 C14 H14B 62.9(14) . . ?
H14A C14 H14B 104.5(19) . . ?
Al1 C14 H14C 96.8(13) . . ?
Y1 C14 H14C 133.7(13) . . ?
H14A C14 H14C 108.0(19) . . ?
H14B C14 H14C 106.7(18) . . ?
Al1 C15 H15A 109.5 . . ?
Al1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Al1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 C17 108.17(15) . . ?
C20 C16 C21 125.39(16) . . ?
C17 C16 C21 125.71(16) . . ?
C20 C16 Y1 75.12(10) . . ?
C17 C16 Y1 73.66(10) . . ?
C21 C16 Y1 124.88(11) . . ?
C16 C17 C18 108.14(15) . . ?
C16 C17 C22 125.38(16) . . ?
C18 C17 C22 126.18(17) . . ?
C16 C17 Y1 75.23(10) . . ?
C18 C17 Y1 74.50(10) . . ?
C22 C17 Y1 121.30(12) . . ?
C17 C18 C19 107.52(15) . . ?
C17 C18 C23 126.19(17) . . ?
C19 C18 C23 126.06(17) . . ?
C17 C18 Y1 74.13(10) . . ?
C19 C18 Y1 75.00(10) . . ?
C23 C18 Y1 120.96(12) . . ?
C20 C19 C18 108.07(15) . . ?
C20 C19 C24 125.64(17) . . ?
C18 C19 C24 125.91(17) . . ?
C20 C19 Y1 75.06(10) . . ?
C18 C19 Y1 73.72(10) . . ?
C24 C19 Y1 122.72(12) . . ?
C16 C20 C19 108.09(16) . . ?
C16 C20 C25 125.93(16) . . ?
C19 C20 C25 125.38(16) . . ?
C16 C20 Y1 73.98(10) . . ?
C19 C20 Y1 74.01(9) . . ?
C25 C20 Y1 124.88(12) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Al2 C26 Y1 70.93(6) . . ?
Al2 C26 H26A 94.9(12) . . ?
Y1 C26 H26A 133.1(12) . . ?
Al2 C26 H26B 134.8(13) . . ?
Y1 C26 H26B 65.6(13) . . ?
H26A C26 H26B 105.7(18) . . ?
Al2 C26 H26C 108.0(12) . . ?
Y1 C26 H26C 119.1(12) . . ?
H26A C26 H26C 107.8(17) . . ?
H26B C26 H26C 103.3(17) . . ?
Al2 C27 Y1 72.47(6) . . ?
Al2 C27 H27A 114.4(13) . . ?
Y1 C27 H27A 109.8(13) . . ?
Al2 C27 H27B 94.9(14) . . ?
Y1 C27 H27B 143.3(14) . . ?
H27A C27 H27B 106.8(18) . . ?
Al2 C27 H27C 130.5(13) . . ?
Y1 C27 H27C 67.3(13) . . ?
H27A C27 H27C 105.6(18) . . ?
H27B C27 H27C 100.3(19) . . ?
Al2 C28 H28A 109.5 . . ?
Al2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Al2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 Y1 C27 93.71(6) . . ?
C5 Y1 C17 98.44(6) . . ?
C27 Y1 C17 132.67(6) . . ?
C5 Y1 C18 129.42(6) . . ?
C27 Y1 C18 123.13(6) . . ?
C17 Y1 C18 31.37(5) . . ?
C5 Y1 C16 89.22(5) . . ?
C27 Y1 C16 104.33(6) . . ?
C17 Y1 C16 31.11(5) . . ?
C18 Y1 C16 51.58(5) . . ?
C5 Y1 C19 140.17(6) . . ?
C27 Y1 C19 91.96(6) . . ?
C17 Y1 C19 51.58(5) . . ?
C18 Y1 C19 31.28(6) . . ?
C16 Y1 C19 51.27(5) . . ?
C5 Y1 C20 111.59(5) . . ?
C27 Y1 C20 81.65(6) . . ?
C17 Y1 C20 51.33(5) . . ?
C18 Y1 C20 51.46(5) . . ?
C16 Y1 C20 30.90(5) . . ?
C19 Y1 C20 30.93(5) . . ?
C5 Y1 C26 137.46(6) . . ?
C27 Y1 C26 77.29(6) . . ?
C17 Y1 C26 118.35(6) . . ?
C18 Y1 C26 87.75(6) . . ?
C16 Y1 C26 133.31(5) . . ?
C19 Y1 C26 82.17(6) . . ?
C20 Y1 C26 108.08(6) . . ?
C5 Y1 C14 77.58(6) . . ?
C27 Y1 C14 144.45(6) . . ?
C17 Y1 C14 82.88(6) . . ?
C18 Y1 C14 86.77(6) . . ?
C16 Y1 C14 109.87(6) . . ?
C19 Y1 C14 116.89(6) . . ?
C20 Y1 C14 133.72(6) . . ?
C26 Y1 C14 86.10(6) . . ?
C5 Y1 Al2 102.35(4) . . ?
C27 Y1 Al2 44.38(4) . . ?
C17 Y1 Al2 159.13(4) . . ?
C18 Y1 Al2 128.11(4) . . ?
C16 Y1 Al2 146.54(4) . . ?
C19 Y1 Al2 109.02(4) . . ?
C20 Y1 Al2 117.50(4) . . ?
C26 Y1 Al2 43.72(4) . . ?
C14 Y1 Al2 103.29(4) . . ?
C5 Y1 C1 67.75(5) . . ?
C27 Y1 C1 72.02(6) . . ?
C17 Y1 C1 153.96(5) . . ?
C18 Y1 C1 150.30(5) . . ?
C16 Y1 C1 156.03(5) . . ?
C19 Y1 C1 150.11(5) . . ?
C20 Y1 C1 153.44(5) . . ?
C26 Y1 C1 69.94(5) . . ?
C14 Y1 C1 72.80(6) . . ?
Al2 Y1 C1 42.30(4) . . ?
C5 Y1 Al1 44.60(4) . . ?
C27 Y1 Al1 108.20(5) . . ?
C17 Y1 Al1 112.46(4) . . ?
C18 Y1 Al1 128.30(4) . . ?
C16 Y1 Al1 123.62(4) . . ?
C19 Y1 Al1 159.52(4) . . ?
C20 Y1 Al1 153.28(4) . . ?
C26 Y1 Al1 98.40(4) . . ?
C14 Y1 Al1 43.16(4) . . ?
Al2 Y1 Al1 84.184(16) . . ?
C1 Y1 Al1 42.17(4) . . ?
C5 Y1 H14B 95.8(5) . . ?
C27 Y1 H14B 151.0(5) . . ?
C17 Y1 H14B 72.7(5) . . ?
C18 Y1 H14B 69.3(6) . . ?
C16 Y1 H14B 103.2(5) . . ?
C19 Y1 H14B 98.1(6) . . ?
C20 Y1 H14B 119.6(6) . . ?
C26 Y1 H14B 77.2(5) . . ?
C14 Y1 H14B 19.6(5) . . ?
Al2 Y1 H14B 106.7(5) . . ?
C1 Y1 H14B 86.4(5) . . ?
Al1 Y1 H14B 62.5(6) . . ?
C5 Y1 H26B 144.1(5) . . ?
C27 Y1 H26B 96.6(6) . . ?
C17 Y1 H26B 99.4(6) . . ?
C18 Y1 H26B 70.5(5) . . ?
C16 Y1 H26B 120.9(5) . . ?
C19 Y1 H26B 73.7(5) . . ?
C20 Y1 H26B 103.9(5) . . ?
C26 Y1 H26B 20.8(5) . . ?
C14 Y1 H26B 74.1(5) . . ?
Al2 Y1 H26B 64.1(6) . . ?
C1 Y1 H26B 83.0(5) . . ?
Al1 Y1 H26B 99.7(5) . . ?
H14B Y1 H26B 60.8(7) . . ?
C5 Y1 H27C 78.8(5) . . ?
C27 Y1 H27C 21.8(6) . . ?
C17 Y1 H27C 119.1(6) . . ?
C18 Y1 H27C 122.9(5) . . ?
C16 Y1 H27C 88.2(6) . . ?
C19 Y1 H27C 93.3(5) . . ?
C20 Y1 H27C 73.0(5) . . ?
C26 Y1 H27C 99.0(6) . . ?
C14 Y1 H27C 149.8(5) . . ?
Al2 Y1 H27C 64.0(6) . . ?
C1 Y1 H27C 81.0(5) . . ?
Al1 Y1 H27C 106.8(5) . . ?
H14B Y1 H27C 167.4(8) . . ?
H26B Y1 H27C 117.9(8) . . ?
C15 Al1 C1 117.13(8) . . ?
C15 Al1 C14 110.26(8) . . ?
C1 Al1 C14 107.71(8) . . ?
C15 Al1 C5 119.16(8) . . ?
C1 Al1 C5 93.99(7) . . ?
C14 Al1 C5 107.06(8) . . ?
C15 Al1 Y1 174.26(6) . . ?
C1 Al1 Y1 68.55(5) . . ?
C14 Al1 Y1 65.94(6) . . ?
C5 Al1 Y1 59.67(5) . . ?
C28 Al2 C1 124.88(8) . . ?
C28 Al2 C26 107.60(8) . . ?
C1 Al2 C26 101.59(8) . . ?
C28 Al2 C27 110.41(9) . . ?
C1 Al2 C27 103.19(8) . . ?
C26 Al2 C27 108.00(8) . . ?
C28 Al2 Y1 165.99(6) . . ?
C1 Al2 Y1 69.10(5) . . ?
C26 Al2 Y1 65.36(6) . . ?
C27 Al2 Y1 63.15(6) . . ?

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.067



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
