# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

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

data_8star_mo_JRe18_0m_4_a
_database_code_depnum_ccdc_archive 'CCDC 2410874'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H35 Al2 Sc'
_chemical_formula_weight         338.37

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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.172(3)
_cell_length_b                   10.270(3)
_cell_length_c                   10.276(3)
_cell_angle_alpha                103.596(4)
_cell_angle_beta                 97.957(4)
_cell_angle_gamma                98.653(4)
_cell_volume                     1014.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    130
_cell_measurement_theta_min      3.435
_cell_measurement_theta_max      28.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   0.650253
_exptl_transmission_factor_max   0.746069
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.235
_exptl_absorpt_coefficient_mu    0.441
_shelx_estimated_absorpt_T_min   0.873
_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 (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            6221
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.078
_diffrn_reflns_theta_max         30.767
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6221
_reflns_number_gt                4879
_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-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+0.1826P] 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         6221
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 0.86811(16) 0.06777(17) 0.09489(16) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.90350(17) 0.19771(19) 0.06753(18) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.96559(17) 0.29451(18) 0.19071(19) 0.0221(3) Uani 1 1 d . . . . .
C4 C 0.97026(16) 0.22522(17) 0.29477(17) 0.0188(3) Uani 1 1 d . . . . .
C5 C 0.91092(16) 0.08550(17) 0.23614(16) 0.0176(3) Uani 1 1 d . . . . .
C6 C 0.80145(19) -0.0640(2) -0.00864(19) 0.0275(4) Uani 1 1 d . . . . .
H6A H 0.725508 -0.048048 -0.068906 0.041 Uiso 1 1 calc R U . . .
H6B H 0.768175 -0.131624 0.038225 0.041 Uiso 1 1 calc R U . . .
H6C H 0.867311 -0.098052 -0.062577 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8912(2) 0.2229(3) -0.0714(2) 0.0373(5) Uani 1 1 d . . . . .
H7A H 0.976882 0.218026 -0.103999 0.056 Uiso 1 1 calc R U . . .
H7B H 0.869689 0.313610 -0.066585 0.056 Uiso 1 1 calc R U . . .
H7C H 0.818928 0.153550 -0.134416 0.056 Uiso 1 1 calc R U . . .
C8 C 1.0269(2) 0.4423(2) 0.2061(3) 0.0367(5) Uani 1 1 d . . . . .
H8A H 1.118640 0.448451 0.185983 0.055 Uiso 1 1 calc R U . . .
H8B H 1.030239 0.495330 0.299641 0.055 Uiso 1 1 calc R U . . .
H8C H 0.971331 0.478788 0.142720 0.055 Uiso 1 1 calc R U . . .
C9 C 1.0387(2) 0.2865(2) 0.44004(19) 0.0304(4) Uani 1 1 d . . . . .
H9A H 1.132829 0.274060 0.450508 0.046 Uiso 1 1 calc R U . . .
H9B H 0.991556 0.241392 0.499221 0.046 Uiso 1 1 calc R U . . .
H9C H 1.036274 0.384161 0.465356 0.046 Uiso 1 1 calc R U . . .
C10 C 0.9051(2) -0.0241(2) 0.3116(2) 0.0279(4) Uani 1 1 d . . . . .
H10A H 0.847361 -0.108369 0.253047 0.042 Uiso 1 1 calc R U . . .
H10B H 0.867580 0.005589 0.394127 0.042 Uiso 1 1 calc R U . . .
H10C H 0.996401 -0.040622 0.336619 0.042 Uiso 1 1 calc R U . . .
C11 C 0.68915(17) 0.37546(17) 0.37125(16) 0.0176(3) Uani 1 1 d . . . . .
H11A H 0.790(2) 0.391(2) 0.388(2) 0.025(5) Uiso 1 1 d . . . . .
H11B H 0.668(2) 0.453(2) 0.444(2) 0.034(6) Uiso 1 1 d . . . . .
C12 C 0.57936(19) 0.04539(18) 0.26485(19) 0.0223(3) Uani 1 1 d . . . . .
H12A H 0.503(3) 0.047(3) 0.193(3) 0.057(8) Uiso 1 1 d . . . . .
H12B H 0.637(3) 0.000(3) 0.217(3) 0.052(8) Uiso 1 1 d . . . . .
H12C H 0.545(3) -0.022(3) 0.307(3) 0.072(10) Uiso 1 1 d . . . . .
C13 C 0.7069(2) 0.1845(2) 0.59535(19) 0.0284(4) Uani 1 1 d . . . . .
H13A H 0.676070 0.092312 0.603889 0.043 Uiso 1 1 calc R U . . .
H13B H 0.698545 0.251655 0.677622 0.043 Uiso 1 1 calc R U . . .
H13C H 0.801621 0.195353 0.583910 0.043 Uiso 1 1 calc R U . . .
C14 C 0.40719(19) 0.2246(2) 0.4527(2) 0.0279(4) Uani 1 1 d . . . . .
H14A H 0.352157 0.203008 0.361495 0.042 Uiso 1 1 calc R U . . .
H14B H 0.402895 0.317242 0.502821 0.042 Uiso 1 1 calc R U . . .
H14C H 0.372491 0.159411 0.501492 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5905(2) 0.2697(2) 0.04295(18) 0.0249(4) Uani 1 1 d . . . . .
H15A H 0.504(3) 0.196(3) 0.043(3) 0.070(10) Uiso 1 1 d . . . . .
H15B H 0.644(4) 0.212(4) 0.000(4) 0.096(13) Uiso 1 1 d . . . . .
H15C H 0.564(3) 0.317(4) -0.016(3) 0.076(10) Uiso 1 1 d . . . . .
C16 C 0.7128(2) 0.6032(2) 0.1813(2) 0.0323(4) Uani 1 1 d . . . . .
H16A H 0.745739 0.577348 0.095371 0.048 Uiso 1 1 calc R U . . .
H16B H 0.789923 0.639018 0.256541 0.048 Uiso 1 1 calc R U . . .
H16C H 0.658034 0.673379 0.177392 0.048 Uiso 1 1 calc R U . . .
C17 C 0.41068(19) 0.4499(2) 0.2230(2) 0.0285(4) Uani 1 1 d . . . . .
H17A H 0.370748 0.484708 0.148753 0.043 Uiso 1 1 calc R U . . .
H17B H 0.406467 0.511204 0.310568 0.043 Uiso 1 1 calc R U . . .
H17C H 0.360278 0.358577 0.215730 0.043 Uiso 1 1 calc R U . . .
Al1 Al 0.59598(5) 0.21302(5) 0.43718(5) 0.01860(12) Uani 1 1 d . . . . .
Al2 Al 0.60073(5) 0.44045(5) 0.21072(5) 0.01940(12) Uani 1 1 d . . . . .
Sc1 Sc 0.73063(3) 0.21549(3) 0.21256(3) 0.01493(9) 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 C5 1.416(2) . ?
C1 C2 1.432(3) . ?
C1 C6 1.507(2) . ?
C1 Sc1 2.4420(17) . ?
C2 C3 1.410(3) . ?
C2 C7 1.502(3) . ?
C2 Sc1 2.4577(18) . ?
C3 C4 1.416(3) . ?
C3 C8 1.514(3) . ?
C3 Sc1 2.4640(18) . ?
C4 C5 1.421(2) . ?
C4 C9 1.499(2) . ?
C4 Sc1 2.4457(17) . ?
C5 C10 1.508(2) . ?
C5 Sc1 2.4433(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Al2 2.0647(17) . ?
C11 Al1 2.0914(18) . ?
C11 Sc1 2.1624(17) . ?
C11 H11A 1.00(2) . ?
C11 H11B 1.03(2) . ?
C12 Al1 2.1271(19) . ?
C12 Sc1 2.3600(19) . ?
C12 H12A 1.00(3) . ?
C12 H12B 0.93(3) . ?
C12 H12C 0.95(3) . ?
C13 Al1 1.953(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Al1 1.968(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Al2 2.129(2) . ?
C15 Sc1 2.3211(19) . ?
C15 H15A 1.07(3) . ?
C15 H15B 0.94(4) . ?
C15 H15C 0.89(3) . ?
C16 Al2 1.986(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Al2 1.970(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Al1 Sc1 2.8453(9) . ?
Al2 Sc1 2.8314(9) . ?
Sc1 H11A 2.17(2) . ?
Sc1 H12B 2.29(3) . ?
Sc1 H15B 2.23(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
C5 C1 C2 107.34(14) . . ?
C5 C1 C6 126.54(16) . . ?
C2 C1 C6 126.10(16) . . ?
C5 C1 Sc1 73.20(9) . . ?
C2 C1 Sc1 73.61(10) . . ?
C6 C1 Sc1 120.18(11) . . ?
C3 C2 C1 108.72(15) . . ?
C3 C2 C7 125.56(18) . . ?
C1 C2 C7 125.36(17) . . ?
C3 C2 Sc1 73.60(10) . . ?
C1 C2 Sc1 72.41(9) . . ?
C7 C2 Sc1 125.43(12) . . ?
C2 C3 C4 107.38(15) . . ?
C2 C3 C8 125.98(18) . . ?
C4 C3 C8 126.44(18) . . ?
C2 C3 Sc1 73.11(10) . . ?
C4 C3 Sc1 72.53(10) . . ?
C8 C3 Sc1 123.90(12) . . ?
C3 C4 C5 108.76(15) . . ?
C3 C4 C9 125.40(16) . . ?
C5 C4 C9 125.60(16) . . ?
C3 C4 Sc1 73.94(10) . . ?
C5 C4 Sc1 73.01(9) . . ?
C9 C4 Sc1 123.67(12) . . ?
C1 C5 C4 107.79(14) . . ?
C1 C5 C10 127.01(16) . . ?
C4 C5 C10 125.06(16) . . ?
C1 C5 Sc1 73.09(9) . . ?
C4 C5 Sc1 73.20(9) . . ?
C10 C5 Sc1 122.73(12) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Al2 C11 Al1 123.68(8) . . ?
Al2 C11 Sc1 84.07(6) . . ?
Al1 C11 Sc1 83.95(6) . . ?
Al2 C11 H11A 115.6(12) . . ?
Al1 C11 H11A 114.8(12) . . ?
Sc1 C11 H11A 77.2(13) . . ?
Al2 C11 H11B 93.7(13) . . ?
Al1 C11 H11B 97.4(13) . . ?
Sc1 C11 H11B 177.8(13) . . ?
H11A C11 H11B 103.8(18) . . ?
Al1 C12 Sc1 78.52(6) . . ?
Al1 C12 H12A 109.6(17) . . ?
Sc1 C12 H12A 93.8(17) . . ?
Al1 C12 H12B 137.4(18) . . ?
Sc1 C12 H12B 74.2(17) . . ?
H12A C12 H12B 104(2) . . ?
Al1 C12 H12C 95(2) . . ?
Sc1 C12 H12C 160(2) . . ?
H12A C12 H12C 106(3) . . ?
H12B C12 H12C 99(2) . . ?
Al1 C13 H13A 109.5 . . ?
Al1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Al1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Al1 C14 H14A 109.5 . . ?
Al1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Al1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Al2 C15 Sc1 78.90(6) . . ?
Al2 C15 H15A 106.9(17) . . ?
Sc1 C15 H15A 95.4(17) . . ?
Al2 C15 H15B 142(2) . . ?
Sc1 C15 H15B 72(2) . . ?
H15A C15 H15B 100(3) . . ?
Al2 C15 H15C 91(2) . . ?
Sc1 C15 H15C 158(2) . . ?
H15A C15 H15C 106(3) . . ?
H15B C15 H15C 107(3) . . ?
Al2 C16 H16A 109.5 . . ?
Al2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Al2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Al2 C17 H17A 109.5 . . ?
Al2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Al2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 Al1 C14 115.82(9) . . ?
C13 Al1 C11 112.35(8) . . ?
C14 Al1 C11 111.50(8) . . ?
C13 Al1 C12 110.13(9) . . ?
C14 Al1 C12 103.96(8) . . ?
C11 Al1 C12 101.78(7) . . ?
C13 Al1 Sc1 114.16(7) . . ?
C14 Al1 Sc1 129.91(6) . . ?
C11 Al1 Sc1 49.09(5) . . ?
C12 Al1 Sc1 54.37(5) . . ?
C17 Al2 C16 116.63(9) . . ?
C17 Al2 C11 110.06(8) . . ?
C16 Al2 C11 113.26(8) . . ?
C17 Al2 C15 104.69(8) . . ?
C16 Al2 C15 109.05(9) . . ?
C11 Al2 C15 101.72(7) . . ?
C17 Al2 Sc1 127.79(7) . . ?
C16 Al2 Sc1 115.45(7) . . ?
C11 Al2 Sc1 49.43(5) . . ?
C15 Al2 Sc1 53.56(5) . . ?
C11 Sc1 C15 92.95(7) . . ?
C11 Sc1 C12 92.64(7) . . ?
C15 Sc1 C12 100.66(7) . . ?
C11 Sc1 C1 156.27(6) . . ?
C15 Sc1 C1 105.74(6) . . ?
C12 Sc1 C1 97.99(7) . . ?
C11 Sc1 C5 125.82(6) . . ?
C15 Sc1 C5 139.44(6) . . ?
C12 Sc1 C5 90.03(7) . . ?
C1 Sc1 C5 33.71(5) . . ?
C11 Sc1 C4 100.33(6) . . ?
C15 Sc1 C4 140.63(7) . . ?
C12 Sc1 C4 115.39(7) . . ?
C1 Sc1 C4 55.94(6) . . ?
C5 Sc1 C4 33.79(5) . . ?
C11 Sc1 C2 134.98(7) . . ?
C15 Sc1 C2 89.47(7) . . ?
C12 Sc1 C2 130.99(6) . . ?
C1 Sc1 C2 33.97(6) . . ?
C5 Sc1 C2 55.83(6) . . ?
C4 Sc1 C2 55.35(6) . . ?
C11 Sc1 C3 104.76(6) . . ?
C15 Sc1 C3 107.24(7) . . ?
C12 Sc1 C3 145.99(6) . . ?
C1 Sc1 C3 56.16(6) . . ?
C5 Sc1 C3 56.06(6) . . ?
C4 Sc1 C3 33.53(6) . . ?
C2 Sc1 C3 33.29(6) . . ?
C11 Sc1 Al2 46.50(5) . . ?
C15 Sc1 Al2 47.54(5) . . ?
C12 Sc1 Al2 107.70(5) . . ?
C1 Sc1 Al2 145.31(4) . . ?
C5 Sc1 Al2 160.07(4) . . ?
C4 Sc1 Al2 126.62(4) . . ?
C2 Sc1 Al2 113.94(5) . . ?
C3 Sc1 Al2 105.44(5) . . ?
C11 Sc1 Al1 46.96(5) . . ?
C15 Sc1 Al1 109.12(6) . . ?
C12 Sc1 Al1 47.11(5) . . ?
C1 Sc1 Al1 134.10(4) . . ?
C5 Sc1 Al1 106.73(4) . . ?
C4 Sc1 Al1 106.95(5) . . ?
C2 Sc1 Al1 161.42(4) . . ?
C3 Sc1 Al1 134.15(5) . . ?
Al2 Sc1 Al1 80.40(2) . . ?
C11 Sc1 H11A 26.6(6) . . ?
C15 Sc1 H11A 109.2(6) . . ?
C12 Sc1 H11A 109.2(6) . . ?
C1 Sc1 H11A 130.0(6) . . ?
C5 Sc1 H11A 103.7(6) . . ?
C4 Sc1 H11A 74.5(6) . . ?
C2 Sc1 H11A 112.3(6) . . ?
C3 Sc1 H11A 79.8(6) . . ?
Al2 Sc1 H11A 62.4(6) . . ?
Al1 Sc1 H11A 62.6(6) . . ?
C11 Sc1 H12B 114.0(7) . . ?
C15 Sc1 H12B 106.3(7) . . ?
C12 Sc1 H12B 22.9(7) . . ?
C1 Sc1 H12B 75.1(7) . . ?
C5 Sc1 H12B 71.2(7) . . ?
C4 Sc1 H12B 101.7(7) . . ?
C2 Sc1 H12B 108.3(7) . . ?
C3 Sc1 H12B 126.3(7) . . ?
Al2 Sc1 H12B 128.1(7) . . ?
Al1 Sc1 H12B 67.2(7) . . ?
H11A Sc1 H12B 125.3(9) . . ?
C11 Sc1 H15B 115.9(10) . . ?
C15 Sc1 H15B 23.7(10) . . ?
C12 Sc1 H15B 104.0(10) . . ?
C1 Sc1 H15B 82.0(11) . . ?
C5 Sc1 H15B 115.7(11) . . ?
C4 Sc1 H15B 124.4(10) . . ?
C2 Sc1 H15B 69.4(10) . . ?
C3 Sc1 H15B 94.5(10) . . ?
Al2 Sc1 H15B 69.6(10) . . ?
Al1 Sc1 H15B 128.6(10) . . ?
H11A Sc1 H15B 127.6(12) . . ?
H12B Sc1 H15B 100.1(12) . . ?

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.076



_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-prime_mo_GZ31_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2410879'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H74 Al2 Cl2 Sc2 Si2'
_chemical_formula_weight         813.94

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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   10.4378(7)
_cell_length_b                   18.9550(13)
_cell_length_c                   12.6350(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.1830(10)
_cell_angle_gamma                90
_cell_volume                     2298.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6037
_cell_measurement_theta_min      2.374
_cell_measurement_theta_max      27.76

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   0.6998
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    0.526
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.955
_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            39655
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         30.859
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6837
_reflns_number_gt                5116
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0420P)²+1.3866P] 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         6837
_refine_ls_number_parameters     255
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.85420(17) 0.54243(9) 0.66835(15) 0.0163(3) Uani 1 1 d . . . . .
C2 C 0.81486(17) 0.52820(9) 0.54863(15) 0.0172(3) Uani 1 1 d . . . . .
C3 C 0.85495(17) 0.45817(9) 0.53549(15) 0.0176(3) Uani 1 1 d . . . . .
C4 C 0.92044(17) 0.42807(9) 0.64720(15) 0.0183(3) Uani 1 1 d . . . . .
C5 C 0.92082(17) 0.47933(9) 0.72835(15) 0.0170(3) Uani 1 1 d . . . . .
C6 C 0.74760(19) 0.57788(10) 0.45002(15) 0.0212(4) Uani 1 1 d . . . . .
H6A H 0.7100 0.5511 0.3779 0.032 Uiso 1 1 calc R U . . .
H6B H 0.8170 0.6117 0.4469 0.032 Uiso 1 1 calc R U . . .
H6C H 0.6718 0.6033 0.4608 0.032 Uiso 1 1 calc R U . . .
C7 C 0.83973(19) 0.42417(10) 0.42370(16) 0.0231(4) Uani 1 1 d . . . . .
H7A H 0.7440 0.4304 0.3672 0.035 Uiso 1 1 calc R U . . .
H7B H 0.8606 0.3737 0.4361 0.035 Uiso 1 1 calc R U . . .
H7C H 0.9046 0.4462 0.3949 0.035 Uiso 1 1 calc R U . . .
C8 C 0.99095(19) 0.35725(10) 0.67568(17) 0.0244(4) Uani 1 1 d . . . . .
H8A H 0.9586 0.3276 0.6065 0.037 Uiso 1 1 calc R U . . .
H8B H 0.9681 0.3344 0.7357 0.037 Uiso 1 1 calc R U . . .
H8C H 1.0921 0.3636 0.7034 0.037 Uiso 1 1 calc R U . . .
C9 C 0.99197(19) 0.46985(10) 0.85673(15) 0.0226(4) Uani 1 1 d . . . . .
H9A H 0.9776 0.4215 0.8771 0.034 Uiso 1 1 calc R U . . .
H9B H 0.9526 0.5031 0.8953 0.034 Uiso 1 1 calc R U . . .
H9C H 1.0920 0.4788 0.8813 0.034 Uiso 1 1 calc R U . . .
C10 C 0.7843(2) 0.63073(11) 0.85037(17) 0.0271(4) Uani 1 1 d . . . . .
H10A H 0.6840 0.6222 0.8113 0.041 Uiso 1 1 calc R U . . .
H10B H 0.8000 0.6767 0.8888 0.041 Uiso 1 1 calc R U . . .
H10C H 0.8265 0.5936 0.9076 0.041 Uiso 1 1 calc R U . . .
C11 C 1.05642(19) 0.64897(10) 0.81856(17) 0.0249(4) Uani 1 1 d . . . . .
H11A H 1.1009 0.6471 0.7633 0.037 Uiso 1 1 calc R U . . .
H11B H 1.0989 0.6137 0.8789 0.037 Uiso 1 1 calc R U . . .
H11C H 1.0691 0.6960 0.8533 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7858(2) 0.70353(10) 0.63842(18) 0.0272(4) Uani 1 1 d . . . . .
H12A H 0.8338 0.7079 0.5859 0.041 Uiso 1 1 calc R U . . .
H12B H 0.7948 0.7478 0.6808 0.041 Uiso 1 1 calc R U . . .
H12C H 0.6869 0.6934 0.5940 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6512(2) 0.32461(11) 0.59410(19) 0.0278(4) Uani 1 1 d . . . . .
H133 H 0.695(3) 0.3409(12) 0.546(2) 0.035(6) Uiso 1 1 d . . . . .
H132 H 0.563(3) 0.3115(13) 0.546(2) 0.039(7) Uiso 1 1 d . . . . .
H131 H 0.688(2) 0.2803(14) 0.611(2) 0.035(7) Uiso 1 1 d . . . . .
C14 C 0.6520(2) 0.43989(10) 0.79759(17) 0.0235(4) Uani 1 1 d . . . . .
H143 H 0.706(3) 0.4841(14) 0.798(2) 0.045(7) Uiso 1 1 d . . . . .
H142 H 0.689(3) 0.4293(13) 0.881(2) 0.041(7) Uiso 1 1 d . . . . .
H141 H 0.556(3) 0.4531(12) 0.781(2) 0.031(6) Uiso 1 1 d . . . . .
C15 C 0.4854(3) 0.29168(13) 0.7585(2) 0.0416(6) Uani 1 1 d . . . . .
H15A H 0.4071 0.3061 0.6882 0.062 Uiso 1 1 calc R U . . .
H15B H 0.4692 0.3077 0.8259 0.062 Uiso 1 1 calc R U . . .
H15C H 0.4936 0.2401 0.7602 0.062 Uiso 1 1 calc R U . . .
C16 C 0.8260(2) 0.28692(11) 0.87325(17) 0.0300(4) Uani 1 1 d . . . . .
H16A H 0.8521 0.2473 0.8360 0.045 Uiso 1 1 calc R U . . .
H16B H 0.8059 0.2694 0.9380 0.045 Uiso 1 1 calc R U . . .
H16C H 0.9031 0.3208 0.9015 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5247(4) 0.06619(19) 0.5479(3) 0.0634(9) Uani 1 1 d D . . . .
C18 C 0.4027(3) 0.0542(2) 0.4533(3) 0.0678(9) Uani 1 1 d D . . . .
H18 H 0.3366 0.0908 0.4216 0.081 Uiso 1 1 calc R U . . .
C19 C 0.3798(3) -0.0115(2) 0.4068(3) 0.0650(9) Uani 1 1 d . . . . .
H19 H 0.2963 -0.0205 0.3416 0.078 Uiso 1 1 calc R U . . .
C20 C 0.5481(6) 0.1323(4) 0.5916(6) 0.0446(15) Uani 0.5 1 d . . P A 1
H20A H 0.6259 0.1534 0.5778 0.067 Uiso 0.5 1 calc R U P A 1
H20B H 0.5712 0.1305 0.6746 0.067 Uiso 0.5 1 calc R U P A 1
H20C H 0.4642 0.1610 0.5541 0.067 Uiso 0.5 1 calc R U P A 1
H17 H 0.536(7) 0.111(2) 0.581(6) 0.07(4) Uiso 0.5 1 d D . P B 2
Al1 Al 0.65868(6) 0.33391(3) 0.76080(5) 0.02535(14) Uani 1 1 d . . . . .
Sc1 Sc 0.67145(3) 0.45347(2) 0.61443(3) 0.01610(8) Uani 1 1 d . . . . .
Si1 Si 0.86554(5) 0.63007(3) 0.74235(4) 0.01885(11) Uani 1 1 d . . . . .
Cl1 Cl 0.49658(4) 0.44384(2) 0.40525(4) 0.01929(10) 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 1.429(2) . ?
C1 C5 1.440(2) . ?
C1 Si1 1.8870(17) . ?
C1 Sc1 2.4336(16) . ?
C2 C3 1.421(2) . ?
C2 C6 1.498(2) . ?
C2 Sc1 2.4327(17) . ?
C3 C4 1.423(2) . ?
C3 C7 1.503(2) . ?
C3 Sc1 2.4850(17) . ?
C4 C5 1.412(2) . ?
C4 C8 1.505(2) . ?
C4 Sc1 2.5121(17) . ?
C5 C9 1.505(2) . ?
C5 Sc1 2.4773(16) . ?
C10 Si1 1.869(2) . ?
C11 Si1 1.8747(19) . ?
C12 Si1 1.870(2) . ?
C13 Al1 2.084(2) . ?
C13 Sc1 2.456(2) . ?
C14 Al1 2.069(2) . ?
C14 Sc1 2.415(2) . ?
C15 Al1 1.968(2) . ?
C16 Al1 1.977(2) . ?
C17 C20 1.353(8) . ?
C17 C18 1.380(5) . ?
C17 C19 1.395(5) 3_656 ?
C18 C19 1.356(5) . ?
C19 C17 1.395(5) 3_656 ?
Al1 Sc1 2.9611(7) . ?
Sc1 Cl1 2.5597(5) . ?
Sc1 Cl1 2.5658(5) 3_666 ?
Cl1 Sc1 2.5658(5) 3_666 ?

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 C5 106.18(15) . . ?
C2 C1 Si1 128.81(13) . . ?
C5 C1 Si1 123.17(13) . . ?
C2 C1 Sc1 72.89(9) . . ?
C5 C1 Sc1 74.62(9) . . ?
Si1 C1 Sc1 129.65(8) . . ?
C3 C2 C1 108.96(15) . . ?
C3 C2 C6 123.60(16) . . ?
C1 C2 C6 127.40(16) . . ?
C3 C2 Sc1 75.24(10) . . ?
C1 C2 Sc1 72.96(10) . . ?
C6 C2 Sc1 120.02(11) . . ?
C2 C3 C4 107.90(15) . . ?
C2 C3 C7 125.68(16) . . ?
C4 C3 C7 126.29(16) . . ?
C2 C3 Sc1 71.19(10) . . ?
C4 C3 Sc1 74.50(10) . . ?
C7 C3 Sc1 123.28(11) . . ?
C5 C4 C3 107.89(15) . . ?
C5 C4 C8 125.39(16) . . ?
C3 C4 C8 126.42(16) . . ?
C5 C4 Sc1 72.22(9) . . ?
C3 C4 Sc1 72.41(9) . . ?
C8 C4 Sc1 125.97(12) . . ?
C4 C5 C1 109.06(15) . . ?
C4 C5 C9 124.03(16) . . ?
C1 C5 C9 126.70(16) . . ?
C4 C5 Sc1 74.92(10) . . ?
C1 C5 Sc1 71.29(9) . . ?
C9 C5 Sc1 124.21(12) . . ?
Al1 C13 Sc1 80.96(8) . . ?
Al1 C14 Sc1 82.26(7) . . ?
C20 C17 C18 117.6(4) . . ?
C20 C17 C19 122.4(4) . 3_656 ?
C18 C17 C19 120.0(3) . 3_656 ?
C19 C18 C17 118.2(4) . . ?
C18 C19 C17 121.9(4) . 3_656 ?
C15 Al1 C16 111.98(10) . . ?
C15 Al1 C14 106.63(10) . . ?
C16 Al1 C14 111.97(9) . . ?
C15 Al1 C13 106.39(10) . . ?
C16 Al1 C13 111.05(9) . . ?
C14 Al1 C13 108.54(9) . . ?
C15 Al1 Sc1 124.70(8) . . ?
C16 Al1 Sc1 123.32(7) . . ?
C14 Al1 Sc1 53.92(6) . . ?
C13 Al1 Sc1 55.01(6) . . ?
C14 Sc1 C2 133.21(6) . . ?
C14 Sc1 C1 99.08(6) . . ?
C2 Sc1 C1 34.14(6) . . ?
C14 Sc1 C13 87.59(7) . . ?
C2 Sc1 C13 125.62(7) . . ?
C1 Sc1 C13 138.06(6) . . ?
C14 Sc1 C5 85.97(6) . . ?
C2 Sc1 C5 55.69(6) . . ?
C1 Sc1 C5 34.09(5) . . ?
C13 Sc1 C5 106.55(6) . . ?
C14 Sc1 C3 139.21(6) . . ?
C2 Sc1 C3 33.57(6) . . ?
C1 Sc1 C3 56.26(6) . . ?
C13 Sc1 C3 92.40(7) . . ?
C5 Sc1 C3 55.01(6) . . ?
C14 Sc1 C4 107.06(6) . . ?
C2 Sc1 C4 55.40(6) . . ?
C1 Sc1 C4 55.99(6) . . ?
C13 Sc1 C4 82.38(6) . . ?
C5 Sc1 C4 32.86(6) . . ?
C3 Sc1 C4 33.09(6) . . ?
C14 Sc1 Cl1 133.40(5) . . ?
C2 Sc1 Cl1 88.47(4) . . ?
C1 Sc1 Cl1 120.02(4) . . ?
C13 Sc1 Cl1 79.87(5) . . ?
C5 Sc1 Cl1 140.63(4) . . ?
C3 Sc1 Cl1 86.40(4) . . ?
C4 Sc1 Cl1 115.31(4) . . ?
C14 Sc1 Cl1 82.05(5) . 3_666 ?
C2 Sc1 Cl1 90.82(4) . 3_666 ?
C1 Sc1 Cl1 86.10(4) . 3_666 ?
C13 Sc1 Cl1 135.79(5) . 3_666 ?
C5 Sc1 Cl1 115.34(4) . 3_666 ?
C3 Sc1 Cl1 122.64(4) . 3_666 ?
C4 Sc1 Cl1 141.70(4) . 3_666 ?
Cl1 Sc1 Cl1 76.802(17) . 3_666 ?
C14 Sc1 Al1 43.82(5) . . ?
C2 Sc1 Al1 147.58(4) . . ?
C1 Sc1 Al1 125.34(4) . . ?
C13 Sc1 Al1 44.04(5) . . ?
C5 Sc1 Al1 94.81(4) . . ?
C3 Sc1 Al1 120.62(4) . . ?
C4 Sc1 Al1 92.77(4) . . ?
Cl1 Sc1 Al1 113.649(19) . . ?
Cl1 Sc1 Al1 116.36(2) 3_666 . ?
C10 Si1 C12 107.66(9) . . ?
C10 Si1 C11 108.63(9) . . ?
C12 Si1 C11 107.92(9) . . ?
C10 Si1 C1 114.19(9) . . ?
C12 Si1 C1 112.57(8) . . ?
C11 Si1 C1 105.63(8) . . ?
Sc1 Cl1 Sc1 103.198(17) . 3_666 ?

_refine_diff_density_max         0.895
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.075



_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_6-prime_mo_gz91_0m_5
_database_code_depnum_ccdc_archive 'CCDC 2410876'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H66 O2 Sc2 Si2'
_chemical_formula_weight         701.00

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0744(7)
_cell_length_b                   10.3670(7)
_cell_length_c                   10.5664(8)
_cell_angle_alpha                79.788(2)
_cell_angle_beta                 81.495(3)
_cell_angle_gamma                85.520(3)
_cell_volume                     966.15(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4893
_cell_measurement_theta_min      2.272
_cell_measurement_theta_max      22.77

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             380
_exptl_transmission_factor_min   0.579624
_exptl_transmission_factor_max   0.745686
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.443
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.978
_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            4788
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.977
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4788
_reflns_number_gt                4000
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component twin.,Twin,hklf5 format'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+0.4247P] 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         4788
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.7392(3) 0.6311(2) 0.1533(2) 0.0170(5) Uani 1 1 d . . . . .
C2 C 0.7929(3) 0.4967(2) 0.1859(2) 0.0184(5) Uani 1 1 d . . . . .
C3 C 0.6713(3) 0.4144(3) 0.2044(2) 0.0216(5) Uani 1 1 d . . . . .
C4 C 0.5407(3) 0.4960(3) 0.1833(2) 0.0211(5) Uani 1 1 d . . . . .
C5 C 0.5814(3) 0.6271(3) 0.1519(2) 0.0187(5) Uani 1 1 d . . . . .
C6 C 0.9524(3) 0.4470(3) 0.1999(3) 0.0254(6) Uani 1 1 d . . . . .
H6A H 1.0128 0.4581 0.1142 0.038 Uiso 1 1 calc R U . . .
H6B H 0.9541 0.3538 0.2386 0.038 Uiso 1 1 calc R U . . .
H6C H 0.9933 0.4969 0.2559 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6779(4) 0.2666(3) 0.2311(3) 0.0282(6) Uani 1 1 d . . . . .
H7A H 0.6797 0.2334 0.1496 0.042 Uiso 1 1 calc R U . . .
H7B H 0.5900 0.2363 0.2915 0.042 Uiso 1 1 calc R U . . .
H7C H 0.7684 0.2341 0.2696 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3861(3) 0.4505(3) 0.1867(3) 0.0290(6) Uani 1 1 d . . . . .
H8A H 0.3671 0.4497 0.0979 0.043 Uiso 1 1 calc R U . . .
H8B H 0.3125 0.5104 0.2271 0.043 Uiso 1 1 calc R U . . .
H8C H 0.3785 0.3618 0.2372 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4761(3) 0.7411(3) 0.1111(3) 0.0249(6) Uani 1 1 d . . . . .
H9A H 0.4709 0.7496 0.0180 0.037 Uiso 1 1 calc R U . . .
H9B H 0.5122 0.8219 0.1289 0.037 Uiso 1 1 calc R U . . .
H9C H 0.3766 0.7263 0.1598 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7926(3) 0.9180(3) 0.1866(3) 0.0280(6) Uani 1 1 d . . . . .
H10A H 0.8556 0.9919 0.1503 0.042 Uiso 1 1 calc R U . . .
H10B H 0.8055 0.8881 0.2778 0.042 Uiso 1 1 calc R U . . .
H10C H 0.6879 0.9460 0.1806 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8149(3) 0.8438(3) -0.0780(3) 0.0286(6) Uani 1 1 d . . . . .
H11A H 0.8850 0.9117 -0.1171 0.043 Uiso 1 1 calc R U . . .
H11B H 0.7124 0.8814 -0.0785 0.043 Uiso 1 1 calc R U . . .
H11C H 0.8299 0.7716 -0.1279 0.043 Uiso 1 1 calc R U . . .
C12 C 1.0532(3) 0.7454(3) 0.0933(3) 0.0259(6) Uani 1 1 d . . . . .
H12A H 1.0888 0.6806 0.0371 0.039 Uiso 1 1 calc R U . . .
H12B H 1.0732 0.7107 0.1820 0.039 Uiso 1 1 calc R U . . .
H12C H 1.1052 0.8266 0.0610 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8101(3) 0.6321(3) 0.4599(2) 0.0203(5) Uani 1 1 d . . . . .
H13A H 0.8761 0.6811 0.3887 0.031 Uiso 1 1 calc R U . . .
H13B H 0.8680 0.5599 0.5064 0.031 Uiso 1 1 calc R U . . .
H13C H 0.7655 0.6909 0.5199 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6351(3) 0.2634(3) 0.5557(2) 0.0193(5) Uani 1 1 d . . . . .
C15 C 0.7966(3) 0.2536(3) 0.5563(3) 0.0232(6) Uani 1 1 d . . . . .
H15A H 0.8232 0.3176 0.6073 0.028 Uiso 1 1 calc R U . . .
H15B H 0.8466 0.2773 0.4661 0.028 Uiso 1 1 calc R U . . .
C16 C 0.8551(4) 0.1160(3) 0.6136(4) 0.0460(9) Uani 1 1 d . . . . .
H16A H 0.9621 0.1039 0.5798 0.055 Uiso 1 1 calc R U . . .
H16B H 0.8462 0.1080 0.7091 0.055 Uiso 1 1 calc R U . . .
C17 C 0.7702(4) 0.0093(3) 0.5803(3) 0.0352(7) Uani 1 1 d . . . . .
H17A H 0.7811 0.0150 0.4849 0.042 Uiso 1 1 calc R U . . .
H17B H 0.8117 -0.0779 0.6179 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6080(4) 0.0250(3) 0.6335(3) 0.0331(7) Uani 1 1 d . . . . .
H18A H 0.5966 0.0066 0.7295 0.040 Uiso 1 1 calc R U . . .
H18B H 0.5515 -0.0396 0.6042 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5442(3) 0.1612(3) 0.5897(3) 0.0240(6) Uani 1 1 d . . . . .
H19 H 0.439(4) 0.173(3) 0.583(3) 0.036 Uiso 1 1 d . U . . .
Si1 Si 0.84792(8) 0.78035(7) 0.09310(7) 0.01988(17) Uani 1 1 d . . . . .
Sc1 Sc 0.62967(5) 0.55065(5) 0.37947(4) 0.01651(12) Uani 1 1 d . . . . .
O1 O 0.57319(18) 0.38858(17) 0.52010(16) 0.0184(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.438(3) . ?
C1 C2 1.439(3) . ?
C1 Si1 1.864(3) . ?
C1 Sc1 2.473(2) . ?
C2 C3 1.416(3) . ?
C2 C6 1.517(4) . ?
C2 Sc1 2.464(2) . ?
C3 C4 1.423(4) . ?
C3 C7 1.506(4) . ?
C3 Sc1 2.489(3) . ?
C4 C5 1.406(4) . ?
C4 C8 1.508(3) . ?
C4 Sc1 2.500(2) . ?
C5 C9 1.504(4) . ?
C5 Sc1 2.486(2) . ?
C10 Si1 1.872(3) . ?
C11 Si1 1.870(3) . ?
C12 Si1 1.870(3) . ?
C13 Sc1 2.236(2) . ?
C14 C19 1.359(4) . ?
C14 O1 1.384(3) . ?
C14 C15 1.462(3) . ?
C15 C16 1.534(4) . ?
C16 C17 1.513(4) . ?
C17 C18 1.503(4) . ?
C18 C19 1.504(4) . ?
Sc1 O1 2.0780(17) . ?
Sc1 O1 2.0953(18) 2_666 ?
Sc1 Sc1 3.2854(9) 2_666 ?
O1 Sc1 2.0952(17) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 105.8(2) . . ?
C5 C1 Si1 124.29(19) . . ?
C2 C1 Si1 128.98(18) . . ?
C5 C1 Sc1 73.66(14) . . ?
C2 C1 Sc1 72.71(14) . . ?
Si1 C1 Sc1 127.16(12) . . ?
C3 C2 C1 109.0(2) . . ?
C3 C2 C6 124.0(2) . . ?
C1 C2 C6 126.9(2) . . ?
C3 C2 Sc1 74.37(14) . . ?
C1 C2 Sc1 73.39(14) . . ?
C6 C2 Sc1 118.32(16) . . ?
C2 C3 C4 107.7(2) . . ?
C2 C3 C7 127.0(2) . . ?
C4 C3 C7 125.1(2) . . ?
C2 C3 Sc1 72.41(14) . . ?
C4 C3 Sc1 73.87(14) . . ?
C7 C3 Sc1 123.04(18) . . ?
C5 C4 C3 108.3(2) . . ?
C5 C4 C8 125.4(2) . . ?
C3 C4 C8 126.3(2) . . ?
C5 C4 Sc1 73.08(14) . . ?
C3 C4 Sc1 73.00(14) . . ?
C8 C4 Sc1 122.28(16) . . ?
C4 C5 C1 109.2(2) . . ?
C4 C5 C9 123.9(2) . . ?
C1 C5 C9 126.6(2) . . ?
C4 C5 Sc1 74.18(14) . . ?
C1 C5 Sc1 72.62(14) . . ?
C9 C5 Sc1 124.11(17) . . ?
C19 C14 O1 119.1(2) . . ?
C19 C14 C15 125.1(2) . . ?
O1 C14 C15 115.7(2) . . ?
C14 C15 C16 113.1(2) . . ?
C17 C16 C15 112.0(3) . . ?
C18 C17 C16 109.7(3) . . ?
C17 C18 C19 111.6(3) . . ?
C14 C19 C18 120.1(3) . . ?
C1 Si1 C11 108.07(12) . . ?
C1 Si1 C12 112.60(12) . . ?
C11 Si1 C12 107.96(13) . . ?
C1 Si1 C10 114.27(12) . . ?
C11 Si1 C10 106.72(14) . . ?
C12 Si1 C10 106.90(13) . . ?
O1 Sc1 O1 76.14(7) . 2_666 ?
O1 Sc1 C13 102.16(8) . . ?
O1 Sc1 C13 106.65(9) 2_666 . ?
O1 Sc1 C2 114.06(8) . . ?
O1 Sc1 C2 154.02(8) 2_666 . ?
C13 Sc1 C2 94.79(9) . . ?
O1 Sc1 C1 146.70(8) . . ?
O1 Sc1 C1 128.35(8) 2_666 . ?
C13 Sc1 C1 92.20(9) . . ?
C2 Sc1 C1 33.90(8) . . ?
O1 Sc1 C5 134.84(8) . . ?
O1 Sc1 C5 100.11(8) 2_666 . ?
C13 Sc1 C5 121.41(9) . . ?
C2 Sc1 C5 55.23(8) . . ?
C1 Sc1 C5 33.72(8) . . ?
O1 Sc1 C3 91.77(8) . . ?
O1 Sc1 C3 128.36(8) 2_666 . ?
C13 Sc1 C3 124.99(9) . . ?
C2 Sc1 C3 33.22(8) . . ?
C1 Sc1 C3 55.88(8) . . ?
C5 Sc1 C3 54.87(9) . . ?
O1 Sc1 C4 102.65(8) . . ?
O1 Sc1 C4 100.22(8) 2_666 . ?
C13 Sc1 C4 146.97(9) . . ?
C2 Sc1 C4 55.01(8) . . ?
C1 Sc1 C4 55.58(8) . . ?
C5 Sc1 C4 32.75(8) . . ?
C3 Sc1 C4 33.14(9) . . ?
O1 Sc1 Sc1 38.26(5) . 2_666 ?
O1 Sc1 Sc1 37.88(5) 2_666 2_666 ?
C13 Sc1 Sc1 108.42(7) . 2_666 ?
C2 Sc1 Sc1 146.22(6) . 2_666 ?
C1 Sc1 Sc1 157.57(6) . 2_666 ?
C5 Sc1 Sc1 123.91(6) . 2_666 ?
C3 Sc1 Sc1 114.54(6) . 2_666 ?
C4 Sc1 Sc1 104.57(6) . 2_666 ?
C14 O1 Sc1 136.05(15) . . ?
C14 O1 Sc1 120.09(15) . 2_666 ?
Sc1 O1 Sc1 103.86(7) . 2_666 ?

_refine_diff_density_max         0.596
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.082



_chemical_properties_physical    Air-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_9-prime_mo_GZ180_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2410882'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H72 Al Cl3 Li Sc3 Si3'
_chemical_formula_weight         912.39

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   21.5428(5)
_cell_length_b                   21.5428(5)
_cell_length_c                   8.8508(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3557.3(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5199
_cell_measurement_theta_min      2.547
_cell_measurement_theta_max      24.02

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             1452
_exptl_transmission_factor_min   0.6812
_exptl_transmission_factor_max   0.7413
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    0.707
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.943
_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            36040
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.891
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3917
_reflns_number_gt                3509
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.999

_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-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+0.7095P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.29(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3917
_refine_ls_number_parameters     171
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 0.4178(2) 0.2908(2) 0.7525(5) 0.0212(8) Uani 1 1 d . . . . .
C2 C 0.4562(2) 0.3469(2) 0.6474(5) 0.0211(8) Uani 1 1 d . . . . .
C3 C 0.4719(2) 0.3171(2) 0.5191(4) 0.0216(8) Uani 1 1 d . . . . .
C4 C 0.4438(2) 0.2432(2) 0.5437(4) 0.0217(8) Uani 1 1 d . . . . .
C5 C 0.4106(2) 0.2258(2) 0.6923(5) 0.0216(8) Uani 1 1 d . . . . .
C6 C 0.3873(2) 0.2999(2) 0.8986(5) 0.0262(9) Uani 1 1 d . . . . .
H6A H 0.334892 0.270450 0.896243 0.039 Uiso 1 1 calc R U . . .
H6B H 0.401138 0.350344 0.911543 0.039 Uiso 1 1 calc R U . . .
H6C H 0.405970 0.284678 0.983162 0.039 Uiso 1 1 calc R U . . .
C7 C 0.4729(3) 0.4231(2) 0.6625(6) 0.0305(10) Uani 1 1 d . . . . .
H7A H 0.521189 0.455439 0.623878 0.046 Uiso 1 1 calc R U . . .
H7B H 0.470324 0.433885 0.769165 0.046 Uiso 1 1 calc R U . . .
H7C H 0.437939 0.429821 0.604358 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5066(2) 0.3579(3) 0.3772(5) 0.0266(9) Uani 1 1 d . . . . .
H8A H 0.536387 0.339900 0.333295 0.040 Uiso 1 1 calc R U . . .
H8B H 0.536642 0.408926 0.400903 0.040 Uiso 1 1 calc R U . . .
H8C H 0.469498 0.351443 0.304599 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4434(2) 0.1923(2) 0.4259(5) 0.0266(9) Uani 1 1 d . . . . .
H9A H 0.465831 0.218885 0.332987 0.040 Uiso 1 1 calc R U . . .
H9B H 0.393841 0.155227 0.404623 0.040 Uiso 1 1 calc R U . . .
H9C H 0.470225 0.169819 0.463519 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2607(2) 0.0958(3) 0.7213(6) 0.0314(10) Uani 1 1 d . . . . .
H10A H 0.256303 0.091668 0.611042 0.047 Uiso 1 1 calc R U . . .
H10B H 0.243281 0.127402 0.757215 0.047 Uiso 1 1 calc R U . . .
H10C H 0.232071 0.048255 0.766867 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3921(3) 0.0750(3) 0.7096(6) 0.0333(10) Uani 1 1 d . . . . .
H11A H 0.382530 0.065697 0.601231 0.050 Uiso 1 1 calc R U . . .
H11B H 0.368167 0.029571 0.764978 0.050 Uiso 1 1 calc R U . . .
H11C H 0.443827 0.098848 0.727570 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3613(3) 0.1351(3) 0.9873(6) 0.0341(11) Uani 1 1 d . . . . .
H12A H 0.334955 0.157619 1.027840 0.051 Uiso 1 1 calc R U . . .
H12B H 0.411424 0.162358 1.019807 0.051 Uiso 1 1 calc R U . . .
H12C H 0.339683 0.085819 1.024916 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6436(2) 0.4049(2) 0.6726(5) 0.0188(8) Uani 1 1 d . . . . .
H13A H 0.643(2) 0.417(2) 0.768(6) 0.023 Uiso 1 1 d . U . . .
H13B H 0.632(2) 0.433(3) 0.614(6) 0.023 Uiso 1 1 d . U . . .
C14 C 0.666667 0.333333 0.3597(8) 0.0187(13) Uani 1 3 d S T P . .
H14 H 0.705(3) 0.326(3) 0.330(5) 0.028 Uiso 1 1 d . U . . .
Al1 Al 0.666667 0.333333 0.5826(2) 0.0150(4) Uani 1 3 d S T P . .
Cl1 Cl 0.55023(5) 0.30318(6) 1.00996(10) 0.0259(2) Uani 1 1 d . . . . .
Sc1 Sc 0.53756(4) 0.30250(4) 0.73606(7) 0.01710(17) Uani 1 1 d . . . . .
Si1 Si 0.35698(6) 0.13415(6) 0.77617(14) 0.0245(3) Uani 1 1 d . . . . .
Li Li 0.666667 0.333333 0.0904(14) 0.027(3) Uani 1 3 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.418(6) . ?
C1 C5 1.433(6) . ?
C1 C6 1.507(6) . ?
C1 Sc1 2.468(4) . ?
C2 C3 1.425(6) . ?
C2 C7 1.502(6) . ?
C2 Sc1 2.505(4) . ?
C3 C4 1.409(6) . ?
C3 C8 1.500(6) . ?
C3 Sc1 2.497(4) . ?
C4 C5 1.453(6) . ?
C4 C9 1.510(6) . ?
C4 Sc1 2.455(4) . ?
C5 Si1 1.871(4) . ?
C5 Sc1 2.417(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 Si1 1.873(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si1 1.872(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si1 1.871(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Al1 2.007(4) . ?
C13 Sc1 2.316(4) . ?
C13 Sc1 2.334(4) 3_665 ?
C13 H13A 0.88(5) . ?
C13 H13B 0.91(5) . ?
C14 Al1 1.973(7) . ?
C14 Li 2.383(14) . ?
C14 H14 0.95(5) . ?
C14 H14 0.95(5) 2_655 ?
C14 H14 0.95(5) 3_665 ?
Al1 Sc1 2.8592(11) . ?
Al1 Sc1 2.8592(11) 2_655 ?
Al1 Sc1 2.8592(11) 3_665 ?
Cl1 Li 2.365(4) 1_556 ?
Cl1 Sc1 2.4388(11) . ?
Sc1 H13A 2.38(4) . ?
Li H14 2.30(5) . ?

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 C5 108.7(4) . . ?
C2 C1 C6 124.0(4) . . ?
C5 C1 C6 127.2(4) . . ?
C2 C1 Sc1 74.8(2) . . ?
C5 C1 Sc1 71.0(2) . . ?
C6 C1 Sc1 122.6(3) . . ?
C1 C2 C3 108.0(4) . . ?
C1 C2 C7 126.3(4) . . ?
C3 C2 C7 125.6(4) . . ?
C1 C2 Sc1 72.0(2) . . ?
C3 C2 Sc1 73.1(2) . . ?
C7 C2 Sc1 124.0(3) . . ?
C4 C3 C2 108.7(3) . . ?
C4 C3 C8 126.7(4) . . ?
C2 C3 C8 124.4(4) . . ?
C4 C3 Sc1 71.9(2) . . ?
C2 C3 Sc1 73.8(2) . . ?
C8 C3 Sc1 124.8(3) . . ?
C3 C4 C5 108.1(4) . . ?
C3 C4 C9 123.8(4) . . ?
C5 C4 C9 127.9(4) . . ?
C3 C4 Sc1 75.1(2) . . ?
C5 C4 Sc1 71.2(2) . . ?
C9 C4 Sc1 124.2(3) . . ?
C1 C5 C4 106.6(4) . . ?
C1 C5 Si1 126.2(3) . . ?
C4 C5 Si1 126.6(3) . . ?
C1 C5 Sc1 74.9(2) . . ?
C4 C5 Sc1 74.1(2) . . ?
Si1 C5 Sc1 123.27(19) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Al1 C13 Sc1 82.49(15) . . ?
Al1 C13 Sc1 82.03(14) . 3_665 ?
Sc1 C13 Sc1 139.2(2) . 3_665 ?
Al1 C13 H13A 131(3) . . ?
Sc1 C13 H13A 84(3) . . ?
Sc1 C13 H13A 79(3) 3_665 . ?
Al1 C13 H13B 122(3) . . ?
Sc1 C13 H13B 108(3) . . ?
Sc1 C13 H13B 113(3) 3_665 . ?
H13A C13 H13B 107(4) . . ?
Al1 C14 Li 180.0 . . ?
Al1 C14 H14 106(3) . . ?
Li C14 H14 74(3) . . ?
Al1 C14 H14 106(3) . 2_655 ?
Li C14 H14 74(3) . 2_655 ?
H14 C14 H14 112(3) . 2_655 ?
Al1 C14 H14 106(3) . 3_665 ?
Li C14 H14 74(3) . 3_665 ?
H14 C14 H14 112(3) . 3_665 ?
H14 C14 H14 112(3) 2_655 3_665 ?
C14 Al1 C13 113.40(13) . 3_665 ?
C14 Al1 C13 113.40(13) . 2_655 ?
C13 Al1 C13 105.27(14) 3_665 2_655 ?
C14 Al1 C13 113.40(13) . . ?
C13 Al1 C13 105.27(14) 3_665 . ?
C13 Al1 C13 105.27(14) 2_655 . ?
C14 Al1 Sc1 118.37(3) . . ?
C13 Al1 Sc1 128.23(14) 3_665 . ?
C13 Al1 Sc1 53.92(12) 2_655 . ?
C13 Al1 Sc1 53.41(12) . . ?
C14 Al1 Sc1 118.37(3) . 2_655 ?
C13 Al1 Sc1 53.93(12) 3_665 2_655 ?
C13 Al1 Sc1 53.41(12) 2_655 2_655 ?
C13 Al1 Sc1 128.23(14) . 2_655 ?
Sc1 Al1 Sc1 99.28(4) . 2_655 ?
C14 Al1 Sc1 118.37(4) . 3_665 ?
C13 Al1 Sc1 53.41(12) 3_665 3_665 ?
C13 Al1 Sc1 128.23(14) 2_655 3_665 ?
C13 Al1 Sc1 53.93(12) . 3_665 ?
Sc1 Al1 Sc1 99.29(4) . 3_665 ?
Sc1 Al1 Sc1 99.29(4) 2_655 3_665 ?
Li Cl1 Sc1 113.7(3) 1_556 . ?
C13 Sc1 C13 86.7(2) . 2_655 ?
C13 Sc1 C5 148.50(15) . . ?
C13 Sc1 C5 108.12(15) 2_655 . ?
C13 Sc1 Cl1 100.44(11) . . ?
C13 Sc1 Cl1 98.74(11) 2_655 . ?
C5 Sc1 Cl1 104.39(10) . . ?
C13 Sc1 C4 119.37(14) . . ?
C13 Sc1 C4 93.87(15) 2_655 . ?
C5 Sc1 C4 34.70(13) . . ?
Cl1 Sc1 C4 138.83(10) . . ?
C13 Sc1 C1 126.47(15) . . ?
C13 Sc1 C1 142.17(14) 2_655 . ?
C5 Sc1 C1 34.09(14) . . ?
Cl1 Sc1 C1 92.88(10) . . ?
C4 Sc1 C1 56.06(14) . . ?
C13 Sc1 C3 92.54(14) . . ?
C13 Sc1 C3 112.98(14) 2_655 . ?
C5 Sc1 C3 56.24(14) . . ?
Cl1 Sc1 C3 146.37(10) . . ?
C4 Sc1 C3 33.05(14) . . ?
C1 Sc1 C3 55.19(13) . . ?
C13 Sc1 C2 96.04(15) . . ?
C13 Sc1 C2 145.93(14) 2_655 . ?
C5 Sc1 C2 56.12(14) . . ?
Cl1 Sc1 C2 113.99(10) . . ?
C4 Sc1 C2 55.32(14) . . ?
C1 Sc1 C2 33.12(13) . . ?
C3 Sc1 C2 33.12(13) . . ?
C13 Sc1 Al1 44.11(10) . . ?
C13 Sc1 Al1 44.05(10) 2_655 . ?
C5 Sc1 Al1 136.00(11) . . ?
Cl1 Sc1 Al1 112.21(5) . . ?
C4 Sc1 Al1 104.06(10) . . ?
C1 Sc1 Al1 153.84(10) . . ?
C3 Sc1 Al1 98.72(10) . . ?
C2 Sc1 Al1 123.18(10) . . ?
C13 Sc1 H13A 21.6(13) . . ?
C13 Sc1 H13A 97.3(12) 2_655 . ?
C5 Sc1 H13A 152.8(11) . . ?
Cl1 Sc1 H13A 80.3(13) . . ?
C4 Sc1 H13A 136.6(12) . . ?
C1 Sc1 H13A 120.1(12) . . ?
C3 Sc1 H13A 105.3(12) . . ?
C2 Sc1 H13A 97.2(11) . . ?
Al1 Sc1 H13A 60.4(12) . . ?
C12 Si1 C5 112.6(2) . . ?
C12 Si1 C11 106.7(2) . . ?
C5 Si1 C11 110.3(2) . . ?
C12 Si1 C10 107.6(2) . . ?
C5 Si1 C10 109.0(2) . . ?
C11 Si1 C10 110.7(2) . . ?
Cl1 Li Cl1 111.3(3) 2_654 3_664 ?
Cl1 Li Cl1 111.3(3) 2_654 1_554 ?
Cl1 Li Cl1 111.3(3) 3_664 1_554 ?
Cl1 Li C14 107.5(3) 2_654 . ?
Cl1 Li C14 107.5(3) 3_664 . ?
Cl1 Li C14 107.5(3) 1_554 . ?
Cl1 Li H14 88.7(12) 2_654 . ?
Cl1 Li H14 103.3(13) 3_664 . ?
Cl1 Li H14 128.5(12) 1_554 . ?
C14 Li H14 23.2(11) . . ?
Cl1 Li H14 128.5(12) 2_654 2_655 ?
Cl1 Li H14 88.7(12) 3_664 2_655 ?
Cl1 Li H14 103.3(13) 1_554 2_655 ?
C14 Li H14 23.2(11) . 2_655 ?
H14 Li H14 39.9(19) . 2_655 ?
Cl1 Li H14 103.3(13) 2_654 3_665 ?
Cl1 Li H14 128.5(12) 3_664 3_665 ?
Cl1 Li H14 88.7(12) 1_554 3_665 ?
C14 Li H14 23.2(11) . 3_665 ?
H14 Li H14 39.9(19) . 3_665 ?
H14 Li H14 39.9(19) 2_655 3_665 ?

_refine_diff_density_max         0.574
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.077



_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-star-mo_GZ37a_0m
_database_code_depnum_ccdc_archive 'CCDC 2410888'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H54 Al2 Cl2 Sc2'
_chemical_formula_weight         605.49

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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/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                   12.2609(9)
_cell_length_b                   8.2407(6)
_cell_length_c                   16.6707(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.5960(10)
_cell_angle_gamma                90
_cell_volume                     1682.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6964
_cell_measurement_theta_min      2.446
_cell_measurement_theta_max      28.69

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   0.6892
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    0.629
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.960
_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            33118
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         28.721
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4358
_reflns_number_gt                3625
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+0.8735P] 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         4358
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0983
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.28341(14) 0.4613(2) 0.34815(10) 0.0200(3) Uani 1 1 d . . . . .
C2 C 0.20707(14) 0.3486(2) 0.37763(11) 0.0214(4) Uani 1 1 d . . . . .
C3 C 0.26099(14) 0.1983(2) 0.39019(11) 0.0214(4) Uani 1 1 d . . . . .
C4 C 0.37040(14) 0.2170(2) 0.36781(10) 0.0200(3) Uani 1 1 d . . . . .
C5 C 0.38410(14) 0.3790(2) 0.34131(10) 0.0197(3) Uani 1 1 d . . . . .
C6 C 0.25850(17) 0.6323(2) 0.32322(12) 0.0277(4) Uani 1 1 d . . . . .
H6A H 0.237319 0.634859 0.265843 0.042 Uiso 1 1 calc R U . . .
H6B H 0.323422 0.699858 0.333371 0.042 Uiso 1 1 calc R U . . .
H6C H 0.198448 0.674020 0.354130 0.042 Uiso 1 1 calc R U . . .
C7 C 0.08643(15) 0.3779(3) 0.38287(13) 0.0299(4) Uani 1 1 d . . . . .
H7A H 0.053862 0.397127 0.328935 0.045 Uiso 1 1 calc R U . . .
H7B H 0.074610 0.473109 0.416645 0.045 Uiso 1 1 calc R U . . .
H7C H 0.052271 0.282728 0.406446 0.045 Uiso 1 1 calc R U . . .
C8 C 0.20849(16) 0.0406(2) 0.41251(13) 0.0302(4) Uani 1 1 d . . . . .
H8A H 0.176282 -0.011121 0.364095 0.045 Uiso 1 1 calc R U . . .
H8B H 0.151255 0.061677 0.450337 0.045 Uiso 1 1 calc R U . . .
H8C H 0.263738 -0.031346 0.437624 0.045 Uiso 1 1 calc R U . . .
C9 C 0.45307(16) 0.0830(2) 0.36444(12) 0.0271(4) Uani 1 1 d . . . . .
H9A H 0.439494 0.019716 0.315236 0.041 Uiso 1 1 calc R U . . .
H9B H 0.447114 0.012184 0.411250 0.041 Uiso 1 1 calc R U . . .
H9C H 0.526582 0.129774 0.364628 0.041 Uiso 1 1 calc R U . . .
C10 C 0.48510(15) 0.4488(3) 0.30698(11) 0.0263(4) Uani 1 1 d . . . . .
H10A H 0.485518 0.423929 0.249510 0.039 Uiso 1 1 calc R U . . .
H10B H 0.549848 0.401236 0.334452 0.039 Uiso 1 1 calc R U . . .
H10C H 0.485851 0.566703 0.314593 0.039 Uiso 1 1 calc R U . . .
C11 C 0.33314(15) 0.1832(2) 0.58434(12) 0.0229(4) Uani 1 1 d . . . . .
H11A H 0.3582(17) 0.135(3) 0.5360(14) 0.027(6) Uiso 1 1 d . . . . .
H11B H 0.393(2) 0.205(3) 0.6201(15) 0.034(6) Uiso 1 1 d . . . . .
H11C H 0.296(2) 0.085(3) 0.6053(16) 0.048(7) Uiso 1 1 d . . . . .
C12 C 0.21236(17) 0.5426(3) 0.55277(13) 0.0278(4) Uani 1 1 d . . . . .
H12A H 0.214(2) 0.584(3) 0.4997(16) 0.043(7) Uiso 1 1 d . . . . .
H12B H 0.252(2) 0.620(3) 0.5808(16) 0.042(7) Uiso 1 1 d . . . . .
H12C H 0.140(2) 0.573(3) 0.5618(17) 0.053(8) Uiso 1 1 d . . . . .
C13 C 0.22862(19) 0.3822(3) 0.72862(13) 0.0374(5) Uani 1 1 d . . . . .
H13A H 0.300009 0.434893 0.736117 0.056 Uiso 1 1 calc R U . . .
H13B H 0.227369 0.283465 0.761335 0.056 Uiso 1 1 calc R U . . .
H13C H 0.171437 0.456559 0.745140 0.056 Uiso 1 1 calc R U . . .
C14 C 0.06316(16) 0.2092(3) 0.59234(14) 0.0341(5) Uani 1 1 d . . . . .
H14A H 0.038002 0.227941 0.536471 0.051 Uiso 1 1 calc R U . . .
H14B H 0.008268 0.249594 0.628343 0.051 Uiso 1 1 calc R U . . .
H14C H 0.074156 0.092713 0.601247 0.051 Uiso 1 1 calc R U . . .
Al1 Al 0.20256(4) 0.32521(7) 0.61447(3) 0.02475(14) Uani 1 1 d . . . . .
Cl1 Cl 0.44308(3) 0.67294(5) 0.48744(2) 0.01948(10) Uani 1 1 d . . . . .
Sc1 Sc 0.35259(2) 0.39254(4) 0.48451(2) 0.01550(9) 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 C5 1.418(2) . ?
C1 C2 1.422(2) . ?
C1 C6 1.497(3) . ?
C1 Sc1 2.4562(17) . ?
C2 C3 1.415(2) . ?
C2 C7 1.505(2) . ?
C2 Sc1 2.4902(18) . ?
C3 C4 1.417(2) . ?
C3 C8 1.504(3) . ?
C3 Sc1 2.4771(18) . ?
C4 C5 1.419(3) . ?
C4 C9 1.501(2) . ?
C4 Sc1 2.4422(17) . ?
C5 C10 1.502(2) . ?
C5 Sc1 2.4381(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Al1 2.063(2) . ?
C11 Sc1 2.4163(19) . ?
C11 H11A 0.96(2) . ?
C11 H11B 0.94(2) . ?
C11 H11C 1.00(3) . ?
C12 Al1 2.072(2) . ?
C12 Sc1 2.441(2) . ?
C12 H12A 0.95(3) . ?
C12 H12B 0.92(3) . ?
C12 H12C 0.94(3) . ?
C13 Al1 1.972(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Al1 1.978(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Al1 Sc1 2.9575(6) . ?
Cl1 Sc1 2.5628(5) . ?
Cl1 Sc1 2.5845(5) 3_666 ?
Sc1 H11A 2.29(2) . ?
Sc1 H12A 2.34(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 107.75(15) . . ?
C5 C1 C6 126.54(17) . . ?
C2 C1 C6 125.57(16) . . ?
C5 C1 Sc1 72.47(10) . . ?
C2 C1 Sc1 74.61(10) . . ?
C6 C1 Sc1 122.11(12) . . ?
C3 C2 C1 108.20(15) . . ?
C3 C2 C7 125.87(17) . . ?
C1 C2 C7 125.37(17) . . ?
C3 C2 Sc1 72.94(10) . . ?
C1 C2 Sc1 71.98(10) . . ?
C7 C2 Sc1 127.53(13) . . ?
C2 C3 C4 107.91(16) . . ?
C2 C3 C8 126.18(16) . . ?
C4 C3 C8 125.44(16) . . ?
C2 C3 Sc1 73.96(10) . . ?
C4 C3 Sc1 71.91(10) . . ?
C8 C3 Sc1 126.02(13) . . ?
C3 C4 C5 108.13(15) . . ?
C3 C4 C9 125.37(17) . . ?
C5 C4 C9 126.19(16) . . ?
C3 C4 Sc1 74.62(10) . . ?
C5 C4 Sc1 72.94(10) . . ?
C9 C4 Sc1 123.38(12) . . ?
C1 C5 C4 108.00(15) . . ?
C1 C5 C10 125.72(17) . . ?
C4 C5 C10 126.17(16) . . ?
C1 C5 Sc1 73.87(10) . . ?
C4 C5 Sc1 73.26(10) . . ?
C10 C5 Sc1 121.70(12) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Al1 C11 Sc1 82.22(7) . . ?
Al1 C11 H11A 135.9(13) . . ?
Sc1 C11 H11A 70.7(13) . . ?
Al1 C11 H11B 109.2(14) . . ?
Sc1 C11 H11B 101.3(15) . . ?
H11A C11 H11B 109.8(19) . . ?
Al1 C11 H11C 90.4(15) . . ?
Sc1 C11 H11C 151.8(15) . . ?
H11A C11 H11C 97.3(19) . . ?
H11B C11 H11C 107(2) . . ?
Al1 C12 Sc1 81.45(7) . . ?
Al1 C12 H12A 141.0(16) . . ?
Sc1 C12 H12A 72.5(15) . . ?
Al1 C12 H12B 113.1(16) . . ?
Sc1 C12 H12B 102.9(16) . . ?
H12A C12 H12B 101(2) . . ?
Al1 C12 H12C 94.5(18) . . ?
Sc1 C12 H12C 154.2(17) . . ?
H12A C12 H12C 97(2) . . ?
H12B C12 H12C 102(2) . . ?
Al1 C13 H13A 109.5 . . ?
Al1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Al1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Al1 C14 H14A 109.5 . . ?
Al1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Al1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 Al1 C14 113.32(9) . . ?
C13 Al1 C11 106.04(9) . . ?
C14 Al1 C11 110.73(9) . . ?
C13 Al1 C12 105.22(10) . . ?
C14 Al1 C12 113.21(9) . . ?
C11 Al1 C12 107.84(8) . . ?
C13 Al1 Sc1 125.68(7) . . ?
C14 Al1 Sc1 120.98(7) . . ?
C11 Al1 Sc1 54.05(5) . . ?
C12 Al1 Sc1 54.70(6) . . ?
Sc1 Cl1 Sc1 103.326(17) . 3_666 ?
C11 Sc1 C5 131.81(6) . . ?
C11 Sc1 C12 86.96(7) . . ?
C5 Sc1 C12 128.75(7) . . ?
C11 Sc1 C4 98.10(7) . . ?
C5 Sc1 C4 33.80(6) . . ?
C12 Sc1 C4 139.63(7) . . ?
C11 Sc1 C1 139.58(6) . . ?
C5 Sc1 C1 33.67(6) . . ?
C12 Sc1 C1 95.37(7) . . ?
C4 Sc1 C1 55.87(6) . . ?
C11 Sc1 C3 85.40(6) . . ?
C5 Sc1 C3 55.69(6) . . ?
C12 Sc1 C3 108.34(7) . . ?
C4 Sc1 C3 33.47(6) . . ?
C1 Sc1 C3 55.52(6) . . ?
C11 Sc1 C2 107.40(6) . . ?
C5 Sc1 C2 55.46(6) . . ?
C12 Sc1 C2 84.85(7) . . ?
C4 Sc1 C2 55.31(6) . . ?
C1 Sc1 C2 33.40(6) . . ?
C3 Sc1 C2 33.09(6) . . ?
C11 Sc1 Cl1 133.37(5) . . ?
C5 Sc1 Cl1 88.41(4) . . ?
C12 Sc1 Cl1 81.25(5) . . ?
C4 Sc1 Cl1 119.67(5) . . ?
C1 Sc1 Cl1 86.61(4) . . ?
C3 Sc1 Cl1 141.10(5) . . ?
C2 Sc1 Cl1 116.13(5) . . ?
C11 Sc1 Cl1 81.45(5) . 3_666 ?
C5 Sc1 Cl1 88.42(4) . 3_666 ?
C12 Sc1 Cl1 135.96(6) . 3_666 ?
C4 Sc1 Cl1 84.24(4) . 3_666 ?
C1 Sc1 Cl1 120.46(4) . 3_666 ?
C3 Sc1 Cl1 112.82(4) . 3_666 ?
C2 Sc1 Cl1 139.14(4) . 3_666 ?
Cl1 Sc1 Cl1 76.674(17) . 3_666 ?
C11 Sc1 Al1 43.73(5) . . ?
C5 Sc1 Al1 147.15(4) . . ?
C12 Sc1 Al1 43.85(5) . . ?
C4 Sc1 Al1 123.60(5) . . ?
C1 Sc1 Al1 121.40(4) . . ?
C3 Sc1 Al1 93.70(4) . . ?
C2 Sc1 Al1 92.73(4) . . ?
Cl1 Sc1 Al1 115.998(18) . . ?
Cl1 Sc1 Al1 117.273(19) 3_666 . ?
C11 Sc1 H11A 23.4(6) . . ?
C5 Sc1 H11A 108.8(6) . . ?
C12 Sc1 H11A 107.7(6) . . ?
C4 Sc1 H11A 75.4(6) . . ?
C1 Sc1 H11A 124.3(6) . . ?
C3 Sc1 H11A 69.1(6) . . ?
C2 Sc1 H11A 98.2(6) . . ?
Cl1 Sc1 H11A 145.4(6) . . ?
Cl1 Sc1 H11A 74.1(5) 3_666 . ?
Al1 Sc1 H11A 63.9(6) . . ?
C11 Sc1 H12A 108.2(7) . . ?
C5 Sc1 H12A 106.5(7) . . ?
C12 Sc1 H12A 22.8(7) . . ?
C4 Sc1 H12A 125.3(7) . . ?
C1 Sc1 H12A 73.9(7) . . ?
C3 Sc1 H12A 101.2(6) . . ?
C2 Sc1 H12A 71.1(6) . . ?
Cl1 Sc1 H12A 72.8(6) . . ?
Cl1 Sc1 H12A 145.4(6) 3_666 . ?
Al1 Sc1 H12A 64.5(7) . . ?
H11A Sc1 H12A 126.5(9) . . ?

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
C5 C1 C2 C3 1.0(2) . . . . ?
C6 C1 C2 C3 176.82(17) . . . . ?
Sc1 C1 C2 C3 -64.43(13) . . . . ?
C5 C1 C2 C7 -170.90(17) . . . . ?
C6 C1 C2 C7 4.9(3) . . . . ?
Sc1 C1 C2 C7 123.69(18) . . . . ?
C5 C1 C2 Sc1 65.41(12) . . . . ?
C6 C1 C2 Sc1 -118.75(18) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C7 C2 C3 C4 171.26(18) . . . . ?
Sc1 C2 C3 C4 -64.38(12) . . . . ?
C1 C2 C3 C8 -172.98(18) . . . . ?
C7 C2 C3 C8 -1.2(3) . . . . ?
Sc1 C2 C3 C8 123.21(19) . . . . ?
C1 C2 C3 Sc1 63.80(12) . . . . ?
C7 C2 C3 Sc1 -124.37(19) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C8 C3 C4 C5 172.43(17) . . . . ?
Sc1 C3 C4 C5 -65.78(12) . . . . ?
C2 C3 C4 C9 -173.97(17) . . . . ?
C8 C3 C4 C9 -1.5(3) . . . . ?
Sc1 C3 C4 C9 120.30(18) . . . . ?
C2 C3 C4 Sc1 65.73(13) . . . . ?
C8 C3 C4 Sc1 -121.79(19) . . . . ?
C2 C1 C5 C4 -1.00(19) . . . . ?
C6 C1 C5 C4 -176.79(17) . . . . ?
Sc1 C1 C5 C4 65.84(12) . . . . ?
C2 C1 C5 C10 175.40(17) . . . . ?
C6 C1 C5 C10 -0.4(3) . . . . ?
Sc1 C1 C5 C10 -117.76(17) . . . . ?
C2 C1 C5 Sc1 -66.84(12) . . . . ?
C6 C1 C5 Sc1 117.37(18) . . . . ?
C3 C4 C5 C1 0.7(2) . . . . ?
C9 C4 C5 C1 174.51(17) . . . . ?
Sc1 C4 C5 C1 -66.24(12) . . . . ?
C3 C4 C5 C10 -175.73(16) . . . . ?
C9 C4 C5 C10 -1.9(3) . . . . ?
Sc1 C4 C5 C10 117.37(17) . . . . ?
C3 C4 C5 Sc1 66.89(12) . . . . ?
C9 C4 C5 Sc1 -119.25(18) . . . . ?

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.338
_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_11-prime_mo_GZSZ12_0m
_database_code_depnum_ccdc_archive 'CCDC 2410889'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H84 Al3 Sc3 Si3'
_chemical_formula_weight         925.21

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   10.1305(17)
_cell_length_b                   21.570(4)
_cell_length_c                   12.702(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.085(2)
_cell_angle_gamma                90
_cell_volume                     2571.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4817
_cell_measurement_theta_min      2.366
_cell_measurement_theta_max      23.44

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   0.5939
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    0.534
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.973
_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/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41345
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.888
_diffrn_reflns_theta_max         28.744
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6827
_reflns_number_gt                4715
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          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)+(0.0372P)²+2.2966P] 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         6827
_refine_ls_number_parameters     387
_refine_ls_number_restraints     440
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 0.4388(3) 0.92381(13) 0.1885(3) 0.0434(8) Uani 1 1 d . U . . .
C2 C 0.5661(4) 0.95849(13) 0.2505(3) 0.0541(10) Uani 1 1 d . U . . .
C3 C 0.6546(4) 0.95887(13) 0.1878(3) 0.0518(9) Uani 1 1 d . U . . .
C4 C 0.5854(3) 0.92530(14) 0.0862(2) 0.0427(8) Uani 1 1 d . U . . .
C5 C 0.4535(3) 0.90434(13) 0.0854(2) 0.0375(7) Uani 1 1 d . U . . .
C6 C 0.5996(5) 0.99230(15) 0.3615(3) 0.0831(15) Uani 1 1 d . U . . .
H6A H 0.552437 1.032837 0.346974 0.125 Uiso 1 1 calc R U . . .
H6B H 0.702804 0.998079 0.398434 0.125 Uiso 1 1 calc R U . . .
H6C H 0.565204 0.967952 0.411165 0.125 Uiso 1 1 calc R U . . .
C7 C 0.7942(4) 0.99298(16) 0.2214(3) 0.0806(15) Uani 1 1 d . U . . .
H7A H 0.840447 0.982537 0.168406 0.121 Uiso 1 1 calc R U . . .
H7B H 0.856176 0.980838 0.298546 0.121 Uiso 1 1 calc R U . . .
H7C H 0.776783 1.037740 0.219115 0.121 Uiso 1 1 calc R U . . .
C8 C 0.6387(4) 0.91786(17) -0.0082(3) 0.0572(10) Uani 1 1 d . U . . .
H8A H 0.601485 0.879206 -0.049177 0.086 Uiso 1 1 calc R U . . .
H8B H 0.743077 0.916542 0.023347 0.086 Uiso 1 1 calc R U . . .
H8C H 0.606476 0.952968 -0.060695 0.086 Uiso 1 1 calc R U . . .
C9 C 0.3442(3) 0.87052(15) -0.0119(2) 0.0468(8) Uani 1 1 d . . . . .
H9A H 0.267820 0.899210 -0.054654 0.070 Uiso 1 1 calc R U . . .
H9B H 0.304265 0.836353 0.017549 0.070 Uiso 1 1 calc R U . . .
H9C H 0.389159 0.853935 -0.062097 0.070 Uiso 1 1 calc R U . . .
C13 C 0.6267(3) 0.750000 0.6895(3) 0.0208(6) Uani 1 2 d S TU P B .
C14 C 0.7171(3) 0.80299(13) 0.7183(2) 0.0323(5) Uani 1 1 d . U . . .
C15 C 0.8587(3) 0.78272(17) 0.7624(2) 0.0488(8) Uani 1 1 d . U . . .
C18 C 0.3602(7) 0.8349(3) 0.6491(6) 0.0400(14) Uani 0.5 1 d . U P B .
H18A H 0.367(7) 0.861(3) 0.589(6) 0.060 Uiso 0.5 1 d . U P . .
H18B H 0.402(9) 0.854(4) 0.714(8) 0.060 Uiso 0.5 1 d . U P . .
H18C H 0.259(8) 0.836(3) 0.638(6) 0.060 Uiso 0.5 1 d . U P . .
C19 C 0.3374(6) 0.7239(3) 0.5001(5) 0.0398(14) Uani 0.5 1 d . U P B .
H19A H 0.236(7) 0.727(3) 0.466(5) 0.060 Uiso 0.5 1 d . U P . .
H19B H 0.371(7) 0.687(3) 0.496(6) 0.060 Uiso 0.5 1 d . U P . .
H19C H 0.356(6) 0.742(5) 0.445(5) 0.060 Uiso 0.5 1 d . U P . .
C20 C 0.3757(7) 0.7089(4) 0.7483(6) 0.0413(14) Uani 0.5 1 d . U P B .
H20A H 0.270(7) 0.715(3) 0.730(6) 0.062 Uiso 0.5 1 d . U P . .
H20B H 0.423(7) 0.727(3) 0.823(6) 0.062 Uiso 0.5 1 d . U P . .
H20C H 0.408(9) 0.672(4) 0.753(7) 0.062 Uiso 0.5 1 d . U P . .
C21 C 0.8638(3) 0.82540(14) 0.2849(2) 0.0315(6) Uani 1 1 d . . . . .
H21A H 0.856(3) 0.8652(15) 0.242(3) 0.047 Uiso 1 1 d . U . . .
H21B H 0.958(3) 0.8169(15) 0.300(3) 0.047 Uiso 1 1 d . U . . .
C22 C 0.5730(3) 0.750000 0.1683(3) 0.0211(7) Uani 1 2 d S T P . .
H22A H 0.502(4) 0.750000 0.092(3) 0.032 Uiso 1 2 d S U P . .
H22B H 0.522(4) 0.750000 0.221(3) 0.032 Uiso 1 2 d S U P . .
C23 C 0.9532(3) 0.750000 0.5239(3) 0.0198(6) Uani 1 2 d S T P B .
H23A H 0.989(4) 0.750000 0.611(3) 0.030 Uiso 1 2 d S U P . .
H23B H 1.041(4) 0.750000 0.511(3) 0.030 Uiso 1 2 d S U P . .
C24 C 0.6707(3) 0.83199(11) 0.4337(2) 0.0243(5) Uani 1 1 d . . . . .
H24A H 0.637(3) 0.8668(14) 0.463(2) 0.036 Uiso 1 1 d . U . . .
H24B H 0.590(3) 0.8007(13) 0.399(2) 0.036 Uiso 1 1 d . U . . .
C25 C 0.9786(4) 0.90663(14) 0.5325(3) 0.0596(11) Uani 1 1 d . U . . .
H25A H 0.920556 0.943775 0.503495 0.089 Uiso 1 1 calc R U . . .
H25B H 1.069155 0.910802 0.522016 0.089 Uiso 1 1 calc R U . . .
H25C H 0.997105 0.901787 0.613568 0.089 Uiso 1 1 calc R U . . .
C26 C 0.8014(5) 0.750000 0.0359(3) 0.0528(13) Uani 1 2 d S TU P . .
H26A H 0.720454 0.728524 -0.020664 0.079 Uiso 0.5 1 calc R U P . .
H26B H 0.889945 0.728642 0.043709 0.079 Uiso 0.5 1 calc R U P . .
H26C H 0.804966 0.792834 0.011434 0.079 Uiso 0.5 1 calc R U P . .
Al1 Al 0.87611(8) 0.83354(3) 0.44938(6) 0.02372(17) Uani 1 1 d . U . . .
Al2 Al 0.77879(11) 0.750000 0.18353(9) 0.0268(2) Uani 1 2 d S TU P . .
Si2 Si 0.42805(10) 0.750000 0.64603(8) 0.0255(2) Uani 1 2 d S TU P . .
Sc1 Sc 0.63411(5) 0.84921(2) 0.24436(4) 0.02407(12) Uani 1 1 d . . . . .
Sc2 Sc 0.75219(6) 0.750000 0.55932(5) 0.01632(13) Uani 1 2 d S T P B .
C10 C 0.1025(12) 0.9453(7) 0.0963(11) 0.081(3) Uani 0.500(15) 1 d . U P A 1
H10A H 0.104857 0.989006 0.075802 0.122 Uiso 0.500(15) 1 calc R U P A 1
H10B H 0.025459 0.938927 0.124092 0.122 Uiso 0.500(15) 1 calc R U P A 1
H10C H 0.086144 0.919291 0.029370 0.122 Uiso 0.500(15) 1 calc R U P A 1
C11 C 0.2157(14) 0.8425(5) 0.1994(11) 0.043(2) Uani 0.500(15) 1 d . U P A 1
H11A H 0.180279 0.831816 0.118559 0.065 Uiso 0.500(15) 1 calc R U P A 1
H11B H 0.137126 0.840711 0.226569 0.065 Uiso 0.500(15) 1 calc R U P A 1
H11C H 0.289997 0.813013 0.242453 0.065 Uiso 0.500(15) 1 calc R U P A 1
C12 C 0.3167(12) 0.9460(5) 0.3685(9) 0.047(2) Uani 0.500(15) 1 d . U P A 1
H12A H 0.351188 0.988830 0.381446 0.071 Uiso 0.500(15) 1 calc R U P A 1
H12B H 0.386651 0.918555 0.422818 0.071 Uiso 0.500(15) 1 calc R U P A 1
H12C H 0.225752 0.942959 0.378648 0.071 Uiso 0.500(15) 1 calc R U P A 1
C16 C 0.6472(13) 0.8698(4) 0.6964(9) 0.0406(18) Uani 0.570(18) 1 d . U P B 1
H16A H 0.710807 0.898859 0.679460 0.061 Uiso 0.570(18) 1 calc R U P B 1
H16B H 0.631768 0.883677 0.764375 0.061 Uiso 0.570(18) 1 calc R U P B 1
H16C H 0.555671 0.868102 0.631957 0.061 Uiso 0.570(18) 1 calc R U P B 1
C17 C 0.9729(10) 0.8374(7) 0.8043(7) 0.054(2) Uani 0.570(18) 1 d . U P B 1
H17A H 1.059947 0.825221 0.793062 0.081 Uiso 0.570(18) 1 calc R U P B 1
H17B H 0.995259 0.845413 0.885077 0.081 Uiso 0.570(18) 1 calc R U P B 1
H17C H 0.933660 0.874965 0.760383 0.081 Uiso 0.570(18) 1 calc R U P B 1
Si1 Si 0.2911(6) 0.9222(3) 0.2199(3) 0.0331(8) Uani 0.500(15) 1 d . U P A 1
C10A C 0.1510(10) 0.9749(5) 0.1228(9) 0.059(3) Uani 0.500(15) 1 d . U P A 2
H10D H 0.137748 0.967623 0.043319 0.088 Uiso 0.500(15) 1 calc R U P A 2
H10E H 0.205818 1.013009 0.149772 0.088 Uiso 0.500(15) 1 calc R U P A 2
H10F H 0.057755 0.978948 0.128919 0.088 Uiso 0.500(15) 1 calc R U P A 2
C11A C 0.2180(15) 0.8211(5) 0.2086(13) 0.054(3) Uani 0.500(15) 1 d . U P A 2
H11D H 0.121307 0.813631 0.205691 0.081 Uiso 0.500(15) 1 calc R U P A 2
H11E H 0.286960 0.801205 0.276364 0.081 Uiso 0.500(15) 1 calc R U P A 2
H11F H 0.227587 0.803624 0.140525 0.081 Uiso 0.500(15) 1 calc R U P A 2
C12A C 0.2583(12) 0.9347(6) 0.3516(11) 0.061(3) Uani 0.500(15) 1 d . U P A 2
H12D H 0.278842 0.979294 0.357187 0.092 Uiso 0.500(15) 1 calc R U P A 2
H12E H 0.333060 0.912947 0.413116 0.092 Uiso 0.500(15) 1 calc R U P A 2
H12F H 0.166041 0.927508 0.357865 0.092 Uiso 0.500(15) 1 calc R U P A 2
C16A C 0.7068(15) 0.8693(5) 0.7241(13) 0.040(2) Uani 0.430(18) 1 d . U P B 2
H16D H 0.786739 0.888592 0.710842 0.061 Uiso 0.430(18) 1 calc R U P B 2
H16E H 0.709663 0.881125 0.799393 0.061 Uiso 0.430(18) 1 calc R U P B 2
H16F H 0.616886 0.883314 0.665935 0.061 Uiso 0.430(18) 1 calc R U P B 2
C17A C 1.0102(11) 0.8045(8) 0.8220(9) 0.044(3) Uani 0.430(18) 1 d . U P B 2
H17D H 1.075794 0.771468 0.820106 0.066 Uiso 0.430(18) 1 calc R U P B 2
H17E H 1.026617 0.814714 0.901067 0.066 Uiso 0.430(18) 1 calc R U P B 2
H17F H 1.026611 0.841324 0.783455 0.066 Uiso 0.430(18) 1 calc R U P B 2
Si1A Si 0.2526(6) 0.9058(3) 0.2144(4) 0.0393(8) Uani 0.500(15) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.435(4) . ?
C1 C2 1.442(5) . ?
C1 Si1 1.687(7) . ?
C1 Si1A 2.070(7) . ?
C1 Sc1 2.439(3) . ?
C2 C3 1.405(5) . ?
C2 C6 1.508(5) . ?
C2 Sc1 2.465(3) . ?
C3 C4 1.414(4) . ?
C3 C7 1.507(5) . ?
C3 Sc1 2.503(3) . ?
C4 C5 1.407(4) . ?
C4 C8 1.498(5) . ?
C4 Sc1 2.495(3) . ?
C5 C9 1.502(4) . ?
C5 Sc1 2.462(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 . ?
C13 C14 1.424(3) 4_575 ?
C13 C14 1.424(3) . ?
C13 Si2 1.876(3) . ?
C13 Sc2 2.436(3) . ?
C14 C15 1.400(4) . ?
C14 C16A 1.438(11) . ?
C14 C16 1.583(9) . ?
C14 Sc2 2.459(3) . ?
C15 C15 1.412(7) 4_575 ?
C15 C17A 1.508(8) . ?
C15 C17 1.596(8) . ?
C15 Sc2 2.494(3) . ?
C18 C20 1.535(11) 4_575 ?
C18 Si2 1.962(6) . ?
C18 H18A 0.97(8) . ?
C18 H18B 0.88(9) . ?
C18 H18C 0.98(7) . ?
C19 C19 1.124(15) 4_575 ?
C19 Si2 1.820(6) . ?
C19 H19A 0.95(6) . ?
C19 H19B 0.87(7) . ?
C19 H19C 0.88(7) . ?
C20 C20 1.773(15) 4_575 ?
C20 Si2 1.809(6) . ?
C20 H20A 1.01(7) . ?
C20 H20B 0.97(6) . ?
C20 H20C 0.86(9) . ?
C21 Al2 2.052(3) . ?
C21 Al1 2.054(3) . ?
C21 Sc1 2.246(3) . ?
C21 H21A 1.00(3) . ?
C21 H21B 0.92(3) . ?
C22 Al2 2.020(3) . ?
C22 Sc1 2.3338(15) 4_575 ?
C22 Sc1 2.3338(15) . ?
C22 H22A 0.97(4) . ?
C22 H22B 0.99(4) . ?
C23 Al1 2.0486(17) . ?
C23 Al1 2.0486(17) 4_575 ?
C23 Sc2 2.245(3) . ?
C23 H23A 1.02(4) . ?
C23 H23B 0.96(4) . ?
C24 Al1 2.015(3) . ?
C24 Sc2 2.316(2) . ?
C24 Sc1 2.322(3) . ?
C24 H24A 0.96(3) . ?
C24 H24B 1.02(3) . ?
C25 Al1 1.963(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Al2 1.972(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26A 0.98(3) 4_575 ?
C26 H26B 0.98(3) 4_575 ?
C26 H26C 0.9800 4_575 ?
Al1 Sc2 2.8444(9) . ?
Al1 Sc1 2.8470(9) . ?
Al2 Sc1 2.8595(9) 4_575 ?
Al2 Sc1 2.8595(9) . ?
Sc1 H21A 2.29(3) . ?
Sc1 H22B 2.390(17) . ?
Sc1 H24B 2.41(3) . ?
Sc2 H23A 2.24(4) . ?
Sc2 H24B 2.35(3) . ?
C10 Si1 2.027(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si1 1.858(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si1 1.878(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C10A Si1A 1.932(10) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A Si1A 1.857(10) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A Si1A 1.831(12) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 105.8(3) . . ?
C5 C1 Si1 127.9(3) . . ?
C2 C1 Si1 124.9(3) . . ?
C5 C1 Si1A 120.2(3) . . ?
C2 C1 Si1A 133.8(3) . . ?
C5 C1 Sc1 73.83(16) . . ?
C2 C1 Sc1 73.88(17) . . ?
Si1 C1 Sc1 127.7(2) . . ?
Si1A C1 Sc1 121.18(18) . . ?
C3 C2 C1 108.9(3) . . ?
C3 C2 C6 124.1(4) . . ?
C1 C2 C6 127.0(4) . . ?
C3 C2 Sc1 75.07(18) . . ?
C1 C2 Sc1 71.93(16) . . ?
C6 C2 Sc1 121.65(19) . . ?
C2 C3 C4 108.2(3) . . ?
C2 C3 C7 124.9(3) . . ?
C4 C3 C7 126.8(4) . . ?
C2 C3 Sc1 72.08(16) . . ?
C4 C3 Sc1 73.26(16) . . ?
C7 C3 Sc1 123.4(2) . . ?
C5 C4 C3 108.3(3) . . ?
C5 C4 C8 125.9(3) . . ?
C3 C4 C8 125.6(3) . . ?
C5 C4 Sc1 72.20(15) . . ?
C3 C4 Sc1 73.88(16) . . ?
C8 C4 Sc1 123.5(2) . . ?
C4 C5 C1 108.9(3) . . ?
C4 C5 C9 124.5(3) . . ?
C1 C5 C9 126.6(3) . . ?
C4 C5 Sc1 74.82(15) . . ?
C1 C5 Sc1 72.12(15) . . ?
C9 C5 Sc1 122.07(19) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C13 C14 106.8(3) 4_575 . ?
C14 C13 Si2 126.22(16) 4_575 . ?
C14 C13 Si2 126.22(16) . . ?
C14 C13 Sc2 74.00(16) 4_575 . ?
C14 C13 Sc2 74.00(16) . . ?
Si2 C13 Sc2 125.17(15) . . ?
C15 C14 C13 108.4(3) . . ?
C15 C14 C16A 111.9(6) . . ?
C13 C14 C16A 139.4(6) . . ?
C15 C14 C16 132.7(5) . . ?
C13 C14 C16 118.9(5) . . ?
C15 C14 Sc2 74.96(15) . . ?
C13 C14 Sc2 72.19(16) . . ?
C16A C14 Sc2 122.7(6) . . ?
C16 C14 Sc2 118.2(4) . . ?
C14 C15 C15 108.20(18) . 4_575 ?
C14 C15 C17A 143.2(7) . . ?
C15 C15 C17A 108.1(7) 4_575 . ?
C14 C15 C17 114.1(6) . . ?
C15 C15 C17 137.6(6) 4_575 . ?
C14 C15 Sc2 72.23(14) . . ?
C15 C15 Sc2 73.56(8) 4_575 . ?
C17A C15 Sc2 124.8(4) . . ?
C17 C15 Sc2 122.1(3) . . ?
C20 C18 Si2 60.8(3) 4_575 . ?
C20 C18 H18A 170(4) 4_575 . ?
Si2 C18 H18A 113(4) . . ?
C20 C18 H18B 70(5) 4_575 . ?
Si2 C18 H18B 114(5) . . ?
H18A C18 H18B 108(6) . . ?
C20 C18 H18C 85(4) 4_575 . ?
Si2 C18 H18C 112(4) . . ?
H18A C18 H18C 105(6) . . ?
H18B C18 H18C 104(6) . . ?
C19 C19 Si2 72.0(2) 4_575 . ?
C19 C19 H19A 86(4) 4_575 . ?
Si2 C19 H19A 119(4) . . ?
C19 C19 H19B 155(5) 4_575 . ?
Si2 C19 H19B 106(5) . . ?
H19A C19 H19B 115(6) . . ?
C19 C19 H19C 63(8) 4_575 . ?
Si2 C19 H19C 119(6) . . ?
H19A C19 H19C 97(5) . . ?
H19B C19 H19C 99(8) . . ?
C18 C20 C20 128.0(4) 4_575 4_575 ?
C18 C20 Si2 71.3(4) 4_575 . ?
C20 C20 Si2 60.7(3) 4_575 . ?
C18 C20 H20A 96(4) 4_575 . ?
C20 C20 H20A 83(4) 4_575 . ?
Si2 C20 H20A 110(4) . . ?
C18 C20 H20B 156(4) 4_575 . ?
C20 C20 H20B 67(4) 4_575 . ?
Si2 C20 H20B 110(4) . . ?
H20A C20 H20B 105(5) . . ?
C18 C20 H20C 53(6) 4_575 . ?
C20 C20 H20C 159(6) 4_575 . ?
Si2 C20 H20C 108(6) . . ?
H20A C20 H20C 118(7) . . ?
H20B C20 H20C 105(6) . . ?
Al2 C21 Al1 123.82(13) . . ?
Al2 C21 Sc1 83.29(9) . . ?
Al1 C21 Sc1 82.80(10) . . ?
Al2 C21 H21A 114.1(18) . . ?
Al1 C21 H21A 116.3(18) . . ?
Sc1 C21 H21A 79.6(17) . . ?
Al2 C21 H21B 97(2) . . ?
Al1 C21 H21B 98.5(19) . . ?
Sc1 C21 H21B 178(2) . . ?
H21A C21 H21B 98(3) . . ?
Al2 C22 Sc1 81.77(8) . 4_575 ?
Al2 C22 Sc1 81.78(8) . . ?
Sc1 C22 Sc1 132.98(15) 4_575 . ?
Al2 C22 H22A 117(2) . . ?
Sc1 C22 H22A 113.39(12) 4_575 . ?
Sc1 C22 H22A 113.39(12) . . ?
Al2 C22 H22B 136(2) . . ?
Sc1 C22 H22B 81.0(8) 4_575 . ?
Sc1 C22 H22B 81.0(8) . . ?
H22A C22 H22B 108(3) . . ?
Al1 C23 Al1 123.19(16) . 4_575 ?
Al1 C23 Sc2 82.85(10) . . ?
Al1 C23 Sc2 82.84(10) 4_575 . ?
Al1 C23 H23A 114.6(5) . . ?
Al1 C23 H23A 114.6(5) 4_575 . ?
Sc2 C23 H23A 76(2) . . ?
Al1 C23 H23B 97.8(11) . . ?
Al1 C23 H23B 97.8(10) 4_575 . ?
Sc2 C23 H23B 179(2) . . ?
H23A C23 H23B 102(3) . . ?
Al1 C24 Sc2 81.80(9) . . ?
Al1 C24 Sc1 81.74(9) . . ?
Sc2 C24 Sc1 135.44(11) . . ?
Al1 C24 H24A 116.8(17) . . ?
Sc2 C24 H24A 114.5(17) . . ?
Sc1 C24 H24A 109.9(17) . . ?
Al1 C24 H24B 132.9(16) . . ?
Sc2 C24 H24B 79.2(16) . . ?
Sc1 C24 H24B 82.5(16) . . ?
H24A C24 H24B 110(2) . . ?
Al1 C25 H25A 109.5 . . ?
Al1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Al1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Al2 C26 H26A 109.5 . . ?
Al2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Al2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Al2 C26 H26A 109.5(6) . 4_575 ?
H26A C26 H26A 56.4 . 4_575 ?
H26B C26 H26A 141.1 . 4_575 ?
H26C C26 H26A 56.1 . 4_575 ?
Al2 C26 H26B 109.5(6) . 4_575 ?
H26A C26 H26B 141.1 . 4_575 ?
H26B C26 H26B 56.1 . 4_575 ?
H26C C26 H26B 56.4 . 4_575 ?
H26A C26 H26B 109.5 4_575 4_575 ?
Al2 C26 H26C 109.474(7) . 4_575 ?
H26A C26 H26C 56.1 . 4_575 ?
H26B C26 H26C 56.4 . 4_575 ?
H26C C26 H26C 141.1 . 4_575 ?
H26A C26 H26C 109.5 4_575 4_575 ?
H26B C26 H26C 109.5 4_575 4_575 ?
C25 Al1 C24 112.57(15) . . ?
C25 Al1 C23 115.17(13) . . ?
C24 Al1 C23 103.38(12) . . ?
C25 Al1 C21 115.70(13) . . ?
C24 Al1 C21 103.47(10) . . ?
C23 Al1 C21 105.15(13) . . ?
C25 Al1 Sc2 119.10(11) . . ?
C24 Al1 Sc2 53.69(7) . . ?
C23 Al1 Sc2 51.55(10) . . ?
C21 Al1 Sc2 125.19(8) . . ?
C25 Al1 Sc1 119.73(10) . . ?
C24 Al1 Sc1 53.81(7) . . ?
C23 Al1 Sc1 125.07(8) . . ?
C21 Al1 Sc1 51.50(8) . . ?
Sc2 Al1 Sc1 97.88(3) . . ?
C26 Al2 C22 113.17(17) . . ?
C26 Al2 C21 115.15(10) . 4_575 ?
C22 Al2 C21 103.58(10) . 4_575 ?
C26 Al2 C21 115.14(10) . . ?
C22 Al2 C21 103.58(10) . . ?
C21 Al2 C21 104.86(16) 4_575 . ?
C26 Al2 Sc1 120.75(7) . 4_575 ?
C22 Al2 Sc1 53.88(4) . 4_575 ?
C21 Al2 Sc1 51.26(8) 4_575 4_575 ?
C21 Al2 Sc1 124.10(8) . 4_575 ?
C26 Al2 Sc1 120.75(7) . . ?
C22 Al2 Sc1 53.88(4) . . ?
C21 Al2 Sc1 124.10(8) 4_575 . ?
C21 Al2 Sc1 51.26(8) . . ?
Sc1 Al2 Sc1 96.91(4) 4_575 . ?
C20 Si2 C20 58.7(5) 4_575 . ?
C20 Si2 C19 114.1(3) 4_575 4_575 ?
C20 Si2 C19 135.3(3) . 4_575 ?
C20 Si2 C19 135.3(3) 4_575 . ?
C20 Si2 C19 114.1(3) . . ?
C19 Si2 C19 36.0(5) 4_575 . ?
C20 Si2 C13 111.1(2) 4_575 . ?
C20 Si2 C13 111.1(2) . . ?
C19 Si2 C13 112.0(2) 4_575 . ?
C19 Si2 C13 112.0(2) . . ?
C20 Si2 C18 104.1(3) 4_575 4_575 ?
C20 Si2 C18 47.8(3) . 4_575 ?
C19 Si2 C18 105.2(3) 4_575 4_575 ?
C19 Si2 C18 71.7(3) . 4_575 ?
C13 Si2 C18 109.8(2) . 4_575 ?
C20 Si2 C18 47.8(3) 4_575 . ?
C20 Si2 C18 104.1(3) . . ?
C19 Si2 C18 71.7(3) 4_575 . ?
C19 Si2 C18 105.2(3) . . ?
C13 Si2 C18 109.8(2) . . ?
C18 Si2 C18 138.0(4) 4_575 . ?
C21 Sc1 C24 88.74(9) . . ?
C21 Sc1 C22 88.60(11) . . ?
C24 Sc1 C22 101.32(10) . . ?
C21 Sc1 C1 151.01(11) . . ?
C24 Sc1 C1 101.72(10) . . ?
C22 Sc1 C1 115.13(11) . . ?
C21 Sc1 C5 133.24(10) . . ?
C24 Sc1 C5 134.98(10) . . ?
C22 Sc1 C5 95.96(10) . . ?
C1 Sc1 C5 34.05(10) . . ?
C21 Sc1 C2 119.29(12) . . ?
C24 Sc1 C2 93.32(10) . . ?
C22 Sc1 C2 148.89(11) . . ?
C1 Sc1 C2 34.19(11) . . ?
C5 Sc1 C2 55.51(10) . . ?
C21 Sc1 C4 102.06(10) . . ?
C24 Sc1 C4 147.72(10) . . ?
C22 Sc1 C4 109.18(11) . . ?
C1 Sc1 C4 55.86(11) . . ?
C5 Sc1 C4 32.98(9) . . ?
C2 Sc1 C4 54.80(12) . . ?
C21 Sc1 C3 95.25(12) . . ?
C24 Sc1 C3 116.78(10) . . ?
C22 Sc1 C3 141.74(12) . . ?
C1 Sc1 C3 55.86(12) . . ?
C5 Sc1 C3 54.85(10) . . ?
C2 Sc1 C3 32.85(12) . . ?
C4 Sc1 C3 32.86(10) . . ?
C21 Sc1 Al1 45.70(7) . . ?
C24 Sc1 Al1 44.45(7) . . ?
C22 Sc1 Al1 105.83(8) . . ?
C1 Sc1 Al1 132.04(8) . . ?
C5 Sc1 Al1 157.89(7) . . ?
C2 Sc1 Al1 103.85(7) . . ?
C4 Sc1 Al1 131.00(7) . . ?
C3 Sc1 Al1 103.84(7) . . ?
C21 Sc1 Al2 45.45(8) . . ?
C24 Sc1 Al2 105.17(6) . . ?
C22 Sc1 Al2 44.35(8) . . ?
C1 Sc1 Al2 148.99(8) . . ?
C5 Sc1 Al2 116.00(8) . . ?
C2 Sc1 Al2 154.40(10) . . ?
C4 Sc1 Al2 103.94(9) . . ?
C3 Sc1 Al2 121.56(10) . . ?
Al1 Sc1 Al2 78.80(3) . . ?
C21 Sc1 H21A 25.6(8) . . ?
C24 Sc1 H21A 105.3(8) . . ?
C22 Sc1 H21A 104.0(8) . . ?
C1 Sc1 H21A 126.2(8) . . ?
C5 Sc1 H21A 110.3(8) . . ?
C2 Sc1 H21A 98.3(8) . . ?
C4 Sc1 H21A 77.7(8) . . ?
C3 Sc1 H21A 70.5(8) . . ?
Al1 Sc1 H21A 61.1(8) . . ?
Al2 Sc1 H21A 60.2(8) . . ?
C21 Sc1 H22B 103.2(8) . . ?
C24 Sc1 H22B 82.3(10) . . ?
C22 Sc1 H22B 24.3(9) . . ?
C1 Sc1 H22B 105.0(8) . . ?
C5 Sc1 H22B 99.2(9) . . ?
C2 Sc1 H22B 137.2(8) . . ?
C4 Sc1 H22B 123.4(9) . . ?
C3 Sc1 H22B 153.9(9) . . ?
Al1 Sc1 H22B 102.2(9) . . ?
Al2 Sc1 H22B 64.3(9) . . ?
H21A Sc1 H22B 124.0(12) . . ?
C21 Sc1 H24B 101.9(7) . . ?
C24 Sc1 H24B 24.8(7) . . ?
C22 Sc1 H24B 80.7(7) . . ?
C1 Sc1 H24B 98.4(7) . . ?
C5 Sc1 H24B 124.8(7) . . ?
C2 Sc1 H24B 104.5(7) . . ?
C4 Sc1 H24B 154.2(7) . . ?
C3 Sc1 H24B 134.8(7) . . ?
Al1 Sc1 H24B 64.0(7) . . ?
Al2 Sc1 H24B 99.5(7) . . ?
H21A Sc1 H24B 124.1(10) . . ?
H22B Sc1 H24B 59.0(12) . . ?
C23 Sc2 C24 88.69(9) . . ?
C23 Sc2 C24 88.69(9) . 4_575 ?
C24 Sc2 C24 99.58(13) . 4_575 ?
C23 Sc2 C13 151.72(12) . . ?
C24 Sc2 C13 109.02(8) . . ?
C24 Sc2 C13 109.02(8) 4_575 . ?
C23 Sc2 C14 125.93(9) . 4_575 ?
C24 Sc2 C14 142.77(9) . 4_575 ?
C24 Sc2 C14 94.96(10) 4_575 4_575 ?
C13 Sc2 C14 33.81(7) . 4_575 ?
C23 Sc2 C14 125.93(10) . . ?
C24 Sc2 C14 94.96(9) . . ?
C24 Sc2 C14 142.77(9) 4_575 . ?
C13 Sc2 C14 33.81(7) . . ?
C14 Sc2 C14 55.38(13) 4_575 . ?
C23 Sc2 C15 97.76(10) . 4_575 ?
C24 Sc2 C15 146.29(10) . 4_575 ?
C24 Sc2 C15 113.56(11) 4_575 4_575 ?
C13 Sc2 C15 55.34(9) . 4_575 ?
C14 Sc2 C15 32.82(10) 4_575 4_575 ?
C14 Sc2 C15 54.73(10) . 4_575 ?
C23 Sc2 C15 97.76(10) . . ?
C24 Sc2 C15 113.56(11) . . ?
C24 Sc2 C15 146.29(10) 4_575 . ?
C13 Sc2 C15 55.34(9) . . ?
C14 Sc2 C15 54.73(10) 4_575 . ?
C14 Sc2 C15 32.82(10) . . ?
C15 Sc2 C15 32.87(17) 4_575 . ?
C23 Sc2 Al1 45.61(4) . . ?
C24 Sc2 Al1 44.51(7) . . ?
C24 Sc2 Al1 104.74(7) 4_575 . ?
C13 Sc2 Al1 140.597(19) . . ?
C14 Sc2 Al1 157.54(8) 4_575 . ?
C14 Sc2 Al1 109.59(7) . . ?
C15 Sc2 Al1 125.99(8) 4_575 . ?
C15 Sc2 Al1 103.25(7) . . ?
C23 Sc2 Al1 45.61(4) . 4_575 ?
C24 Sc2 Al1 104.74(7) . 4_575 ?
C24 Sc2 Al1 44.51(7) 4_575 4_575 ?
C13 Sc2 Al1 140.596(19) . 4_575 ?
C14 Sc2 Al1 109.59(7) 4_575 4_575 ?
C14 Sc2 Al1 157.54(8) . 4_575 ?
C15 Sc2 Al1 103.24(7) 4_575 4_575 ?
C15 Sc2 Al1 125.99(8) . 4_575 ?
Al1 Sc2 Al1 78.62(4) . 4_575 ?
C23 Sc2 H23A 26.4(10) . . ?
C24 Sc2 H23A 105.5(6) . . ?
C24 Sc2 H23A 105.5(6) 4_575 . ?
C13 Sc2 H23A 125.3(10) . . ?
C14 Sc2 H23A 103.3(9) 4_575 . ?
C14 Sc2 H23A 103.3(9) . . ?
C15 Sc2 H23A 72.4(10) 4_575 . ?
C15 Sc2 H23A 72.4(10) . . ?
Al1 Sc2 H23A 61.4(7) . . ?
Al1 Sc2 H23A 61.4(7) 4_575 . ?
C23 Sc2 H24B 102.5(7) . . ?
C24 Sc2 H24B 25.3(7) . . ?
C24 Sc2 H24B 78.9(7) 4_575 . ?
C13 Sc2 H24B 102.4(7) . . ?
C14 Sc2 H24B 131.2(7) 4_575 . ?
C14 Sc2 H24B 103.0(7) . . ?
C15 Sc2 H24B 156.5(7) 4_575 . ?
C15 Sc2 H24B 130.8(7) . . ?
Al1 Sc2 H24B 64.7(7) . . ?
Al1 Sc2 H24B 99.4(7) 4_575 . ?
H23A Sc2 H24B 125.2(11) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 Si1 C11 109.9(4) . . ?
C1 Si1 C12 115.6(3) . . ?
C11 Si1 C12 106.7(5) . . ?
C1 Si1 C10 118.3(4) . . ?
C11 Si1 C10 84.4(8) . . ?
C12 Si1 C10 116.4(5) . . ?
Si1A C10A H10D 109.5 . . ?
Si1A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
Si1A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
Si1A C11A H11D 109.5 . . ?
Si1A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
Si1A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
Si1A C12A H12D 109.5 . . ?
Si1A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
Si1A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C12A Si1A C11A 108.2(6) . . ?
C12A Si1A C10A 97.4(6) . . ?
C11A Si1A C10A 133.2(8) . . ?
C12A Si1A C1 112.5(3) . . ?
C11A Si1A C1 110.4(5) . . ?
C10A Si1A C1 94.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.9(3) . . . . ?
Si1 C1 C2 C3 -168.4(3) . . . . ?
Si1A C1 C2 C3 -175.4(3) . . . . ?
Sc1 C1 C2 C3 66.6(2) . . . . ?
C5 C1 C2 C6 176.1(3) . . . . ?
Si1 C1 C2 C6 8.6(4) . . . . ?
Si1A C1 C2 C6 1.6(5) . . . . ?
Sc1 C1 C2 C6 -116.4(3) . . . . ?
C5 C1 C2 Sc1 -67.48(18) . . . . ?
Si1 C1 C2 Sc1 125.1(3) . . . . ?
Si1A C1 C2 Sc1 118.0(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C6 C2 C3 C4 -176.7(3) . . . . ?
Sc1 C2 C3 C4 64.9(2) . . . . ?
C1 C2 C3 C7 176.8(3) . . . . ?
C6 C2 C3 C7 -0.3(5) . . . . ?
Sc1 C2 C3 C7 -118.6(3) . . . . ?
C1 C2 C3 Sc1 -64.51(18) . . . . ?
C6 C2 C3 Sc1 118.4(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C7 C3 C4 C5 -176.0(3) . . . . ?
Sc1 C3 C4 C5 64.47(19) . . . . ?
C2 C3 C4 C8 175.9(3) . . . . ?
C7 C3 C4 C8 -0.5(5) . . . . ?
Sc1 C3 C4 C8 -120.0(3) . . . . ?
C2 C3 C4 Sc1 -64.1(2) . . . . ?
C7 C3 C4 Sc1 119.5(3) . . . . ?
C3 C4 C5 C1 -1.0(3) . . . . ?
C8 C4 C5 C1 -176.4(3) . . . . ?
Sc1 C4 C5 C1 64.61(18) . . . . ?
C3 C4 C5 C9 175.7(3) . . . . ?
C8 C4 C5 C9 0.2(5) . . . . ?
Sc1 C4 C5 C9 -118.8(3) . . . . ?
C3 C4 C5 Sc1 -65.6(2) . . . . ?
C8 C4 C5 Sc1 119.0(3) . . . . ?
C2 C1 C5 C4 1.1(3) . . . . ?
Si1 C1 C5 C4 168.1(3) . . . . ?
Si1A C1 C5 C4 176.6(2) . . . . ?
Sc1 C1 C5 C4 -66.4(2) . . . . ?
C2 C1 C5 C9 -175.4(3) . . . . ?
Si1 C1 C5 C9 -8.5(5) . . . . ?
Si1A C1 C5 C9 0.0(4) . . . . ?
Sc1 C1 C5 C9 117.1(3) . . . . ?
C2 C1 C5 Sc1 67.52(18) . . . . ?
Si1 C1 C5 Sc1 -125.5(3) . . . . ?
Si1A C1 C5 Sc1 -117.1(2) . . . . ?
C14 C13 C14 C15 0.5(4) 4_575 . . . ?
Si2 C13 C14 C15 171.0(2) . . . . ?
Sc2 C13 C14 C15 -66.79(19) . . . . ?
C14 C13 C14 C16A -172.9(9) 4_575 . . . ?
Si2 C13 C14 C16A -2.4(10) . . . . ?
Sc2 C13 C14 C16A 119.8(10) . . . . ?
C14 C13 C14 C16 -179.8(4) 4_575 . . . ?
Si2 C13 C14 C16 -9.3(6) . . . . ?
Sc2 C13 C14 C16 112.9(5) . . . . ?
C14 C13 C14 Sc2 67.3(2) 4_575 . . . ?
Si2 C13 C14 Sc2 -122.2(2) . . . . ?
C13 C14 C15 C15 -0.3(2) . . . 4_575 ?
C16A C14 C15 C15 175.1(6) . . . 4_575 ?
C16 C14 C15 C15 -180.0(5) . . . 4_575 ?
Sc2 C14 C15 C15 -65.28(7) . . . 4_575 ?
C13 C14 C15 C17A -170.2(8) . . . . ?
C16A C14 C15 C17A 5.1(10) . . . . ?
Sc2 C14 C15 C17A 124.8(8) . . . . ?
C13 C14 C15 C17 -177.1(4) . . . . ?
C16 C14 C15 C17 3.2(7) . . . . ?
Sc2 C14 C15 C17 117.9(4) . . . . ?
C13 C14 C15 Sc2 65.0(2) . . . . ?
C16A C14 C15 Sc2 -119.6(6) . . . . ?
C16 C14 C15 Sc2 -114.7(6) . . . . ?
C18 C20 Si2 C20 159.4(3) 4_575 . . 4_575 ?
C18 C20 Si2 C19 65.7(6) 4_575 . . 4_575 ?
C20 C20 Si2 C19 -93.7(4) 4_575 . . 4_575 ?
C18 C20 Si2 C19 29.7(5) 4_575 . . . ?
C20 C20 Si2 C19 -129.7(3) 4_575 . . . ?
C18 C20 Si2 C13 -98.1(3) 4_575 . . . ?
C20 C20 Si2 C13 102.54(18) 4_575 . . . ?
C20 C20 Si2 C18 -159.4(3) 4_575 . . 4_575 ?
C18 C20 Si2 C18 143.8(5) 4_575 . . . ?
C20 C20 Si2 C18 -15.6(2) 4_575 . . . ?
C19 C19 Si2 C20 66.1(4) 4_575 . . 4_575 ?
C19 C19 Si2 C20 135.2(3) 4_575 . . . ?
C19 C19 Si2 C13 -97.53(13) 4_575 . . . ?
C19 C19 Si2 C18 157.9(2) 4_575 . . 4_575 ?
C19 C19 Si2 C18 21.7(2) 4_575 . . . ?
C14 C13 Si2 C20 116.1(4) 4_575 . . 4_575 ?
C14 C13 Si2 C20 -52.7(4) . . . 4_575 ?
Sc2 C13 Si2 C20 -148.3(3) . . . 4_575 ?
C14 C13 Si2 C20 52.7(4) 4_575 . . . ?
C14 C13 Si2 C20 -116.1(4) . . . . ?
Sc2 C13 Si2 C20 148.3(3) . . . . ?
C14 C13 Si2 C19 -115.1(4) 4_575 . . 4_575 ?
C14 C13 Si2 C19 76.2(4) . . . 4_575 ?
Sc2 C13 Si2 C19 -19.5(3) . . . 4_575 ?
C14 C13 Si2 C19 -76.2(4) 4_575 . . . ?
C14 C13 Si2 C19 115.1(4) . . . . ?
Sc2 C13 Si2 C19 19.5(3) . . . . ?
C14 C13 Si2 C18 1.4(4) 4_575 . . 4_575 ?
C14 C13 Si2 C18 -167.3(3) . . . 4_575 ?
Sc2 C13 Si2 C18 97.1(2) . . . 4_575 ?
C14 C13 Si2 C18 167.3(3) 4_575 . . . ?
C14 C13 Si2 C18 -1.4(4) . . . . ?
Sc2 C13 Si2 C18 -97.1(2) . . . . ?
C5 C1 Si1 C11 54.6(5) . . . . ?
C2 C1 Si1 C11 -140.7(5) . . . . ?
Sc1 C1 Si1 C11 -44.3(6) . . . . ?
C5 C1 Si1 C12 175.5(4) . . . . ?
C2 C1 Si1 C12 -19.9(5) . . . . ?
Sc1 C1 Si1 C12 76.5(5) . . . . ?
C5 C1 Si1 C10 -39.8(9) . . . . ?
C2 C1 Si1 C10 124.9(7) . . . . ?
Sc1 C1 Si1 C10 -138.7(6) . . . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.072



_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_10-prime_mo_GZ240_0ma
_database_code_depnum_ccdc_archive 'CCDC 2410881'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H41 Al1.08 Ga0.92 Sc Si'
_chemical_formula_weight         435.85

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'
Al Al 0.0645 0.0514 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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                   15.2773(12)
_cell_length_b                   15.3617(12)
_cell_length_c                   10.2549(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.6970(10)
_cell_angle_gamma                90
_cell_volume                     2401.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.391
_cell_measurement_theta_max      23.76

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             930
_exptl_transmission_factor_min   0.6876
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    1.405
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.915
_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            38855
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.336
_diffrn_reflns_theta_max         28.798
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6255
_reflns_number_gt                5178
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_vrf_PLAT077_10-prime_mo_GZ240_0ma 
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: Disorder betwee Al/Ga on the same position.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Disorder Ga/Al'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+0.9964P] 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         6255
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.25110(10) 0.58333(9) 0.35890(15) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.18321(10) 0.56927(9) 0.25678(16) 0.0204(3) Uani 1 1 d . . . . .
C3 C 0.22317(10) 0.54751(9) 0.14035(15) 0.0195(3) Uani 1 1 d . . . . .
C4 C 0.31564(10) 0.54868(9) 0.16638(15) 0.0181(3) Uani 1 1 d . . . . .
C5 C 0.33323(10) 0.57142(9) 0.29942(15) 0.0171(3) Uani 1 1 d . . . . .
C6 C 0.08607(11) 0.58245(12) 0.26298(19) 0.0306(4) Uani 1 1 d . . . . .
H6A H 0.072401 0.644623 0.254996 0.046 Uiso 1 1 calc R U . . .
H6B H 0.067509 0.560696 0.346693 0.046 Uiso 1 1 calc R U . . .
H6C H 0.054967 0.550609 0.191289 0.046 Uiso 1 1 calc R U . . .
C7 C 0.17717(12) 0.53338(11) 0.00741(16) 0.0277(4) Uani 1 1 d . . . . .
H7A H 0.164953 0.589810 -0.034486 0.042 Uiso 1 1 calc R U . . .
H7B H 0.121906 0.502352 0.017005 0.042 Uiso 1 1 calc R U . . .
H7C H 0.214765 0.498810 -0.046654 0.042 Uiso 1 1 calc R U . . .
C8 C 0.38221(11) 0.53728(10) 0.06555(16) 0.0233(3) Uani 1 1 d . . . . .
H8A H 0.367906 0.485162 0.013331 0.035 Uiso 1 1 calc R U . . .
H8B H 0.440767 0.530849 0.109418 0.035 Uiso 1 1 calc R U . . .
H8C H 0.381275 0.588405 0.008324 0.035 Uiso 1 1 calc R U . . .
C9 C 0.42332(10) 0.58761(10) 0.36218(17) 0.0224(3) Uani 1 1 d . . . . .
H9A H 0.464325 0.544720 0.330244 0.034 Uiso 1 1 calc R U . . .
H9B H 0.421837 0.582358 0.457253 0.034 Uiso 1 1 calc R U . . .
H9C H 0.442569 0.646328 0.339994 0.034 Uiso 1 1 calc R U . . .
C10 C 0.29504(12) 0.55388(11) 0.65656(17) 0.0284(4) Uani 1 1 d . . . . .
H10A H 0.262376 0.499020 0.657941 0.043 Uiso 1 1 calc R U . . .
H10B H 0.294599 0.582014 0.742291 0.043 Uiso 1 1 calc R U . . .
H10C H 0.355718 0.542071 0.636282 0.043 Uiso 1 1 calc R U . . .
C11 C 0.29713(16) 0.73627(12) 0.5380(2) 0.0404(5) Uani 1 1 d . . . . .
H11A H 0.360143 0.729092 0.528509 0.061 Uiso 1 1 calc R U . . .
H11B H 0.287960 0.763292 0.622635 0.061 Uiso 1 1 calc R U . . .
H11C H 0.271977 0.773503 0.467625 0.061 Uiso 1 1 calc R U . . .
C12 C 0.12646(14) 0.64185(16) 0.5730(2) 0.0469(5) Uani 1 1 d . . . . .
H12A H 0.095724 0.680696 0.509593 0.070 Uiso 1 1 calc R U . . .
H12B H 0.125841 0.667259 0.660619 0.070 Uiso 1 1 calc R U . . .
H12C H 0.096998 0.585154 0.571897 0.070 Uiso 1 1 calc R U . . .
C13 C 0.26201(10) 0.32530(9) 0.15962(15) 0.0160(3) Uani 1 1 d . . . . .
H13A H 0.2647(12) 0.3761(12) 0.1042(18) 0.024 Uiso 1 1 d . U . . .
H13B H 0.2628(12) 0.2759(12) 0.1010(18) 0.024 Uiso 1 1 d . U . . .
C14 C 0.13788(12) 0.37289(11) 0.40211(17) 0.0235(3) Uani 1 1 d . . . . .
H14A H 0.1668(14) 0.3498(14) 0.471(2) 0.035 Uiso 1 1 d . U . . .
H14B H 0.1385(13) 0.4340(14) 0.424(2) 0.035 Uiso 1 1 d . U . . .
H14C H 0.0799(14) 0.3566(13) 0.415(2) 0.035 Uiso 1 1 d . U . . .
C15 C 0.03522(12) 0.33216(13) 0.11705(19) 0.0275(4) Uani 1 1 d . . . . .
H15A H 0.0354(14) 0.3916(15) 0.101(2) 0.041 Uiso 1 1 d . U . . .
H15B H -0.0151(15) 0.3172(14) 0.152(2) 0.041 Uiso 1 1 d . U . . .
H15C H 0.0335(14) 0.3063(14) 0.035(2) 0.041 Uiso 1 1 d . U . . .
C16 C 0.14208(12) 0.17305(11) 0.28596(19) 0.0262(4) Uani 1 1 d . . . . .
H16A H 0.1784(14) 0.1671(14) 0.367(2) 0.039 Uiso 1 1 d . U . . .
H16B H 0.1578(14) 0.1372(14) 0.227(2) 0.039 Uiso 1 1 d . U . . .
H16C H 0.0867(14) 0.1504(14) 0.308(2) 0.039 Uiso 1 1 d . U . . .
C17 C 0.37159(11) 0.37053(10) 0.43809(16) 0.0202(3) Uani 1 1 d . . . . .
H17A H 0.3283(13) 0.3568(13) 0.4982(19) 0.030 Uiso 1 1 d . U . . .
H17B H 0.3841(13) 0.4295(13) 0.4485(19) 0.030 Uiso 1 1 d . U . . .
H17C H 0.4218(13) 0.3421(13) 0.4714(19) 0.030 Uiso 1 1 d . U . . .
C18 C 0.48889(11) 0.33146(12) 0.18686(19) 0.0256(4) Uani 1 1 d . . . . .
H18A H 0.4962(14) 0.3903(15) 0.184(2) 0.038 Uiso 1 1 d . U . . .
H18B H 0.4907(14) 0.3093(13) 0.102(2) 0.038 Uiso 1 1 d . U . . .
H18C H 0.5406(14) 0.3077(13) 0.241(2) 0.038 Uiso 1 1 d . U . . .
C19 C 0.38008(11) 0.17203(10) 0.32425(17) 0.0207(3) Uani 1 1 d . . . . .
H19A H 0.4366(13) 0.1575(13) 0.3687(19) 0.031 Uiso 1 1 d . U . . .
H19B H 0.3710(13) 0.1313(13) 0.257(2) 0.031 Uiso 1 1 d . U . . .
H19C H 0.3393(13) 0.1607(13) 0.385(2) 0.031 Uiso 1 1 d . U . . .
Al1 Al 0.1371(9) 0.2980(10) 0.2266(11) 0.021(2) Uani 0.5282(18) 1 d . . P . .
Al2 Al 0.3790(5) 0.2943(3) 0.2654(7) 0.0112(18) Uani 0.5516(18) 1 d . . P . .
Ga1 Ga 0.1399(4) 0.2946(4) 0.2282(4) 0.0154(6) Uani 0.4718(18) 1 d . . P . .
Ga2 Ga 0.3807(2) 0.29387(17) 0.2642(4) 0.0177(10) Uani 0.4484(18) 1 d . . P . .
Si1 Si 0.24244(3) 0.62740(3) 0.52911(5) 0.02299(11) Uani 1 1 d . . . . .
Sc1 Sc 0.25878(2) 0.42988(2) 0.30183(3) 0.01420(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 C5 1.442(2) . ?
C1 C2 1.442(2) . ?
C1 Si1 1.8847(16) . ?
C1 Sc1 2.4335(14) . ?
C2 C3 1.416(2) . ?
C2 C6 1.503(2) . ?
C2 Sc1 2.4622(14) . ?
C3 C4 1.421(2) . ?
C3 C7 1.509(2) . ?
C3 Sc1 2.4875(15) . ?
C4 C5 1.417(2) . ?
C4 C8 1.507(2) . ?
C4 Sc1 2.4839(15) . ?
C5 C9 1.502(2) . ?
C5 Sc1 2.4547(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 Si1 1.8692(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si1 1.8691(19) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si1 1.869(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Al2 2.086(7) . ?
C13 Ga1 2.090(5) . ?
C13 Ga2 2.102(4) . ?
C13 Al1 2.111(12) . ?
C13 Sc1 2.1724(15) . ?
C13 H13A 0.967(19) . ?
C13 H13B 0.969(19) . ?
C14 Al1 2.135(11) . ?
C14 Ga1 2.152(4) . ?
C14 Sc1 2.3411(17) . ?
C14 H14A 0.88(2) . ?
C14 H14B 0.97(2) . ?
C14 H14C 0.94(2) . ?
C15 Al1 1.932(15) . ?
C15 Ga1 1.988(6) . ?
C15 H15A 0.93(2) . ?
C15 H15B 0.90(2) . ?
C15 H15C 0.93(2) . ?
C16 Ga1 1.959(6) . ?
C16 Al1 2.014(15) . ?
C16 H16A 0.97(2) . ?
C16 H16B 0.87(2) . ?
C16 H16C 0.95(2) . ?
C17 Al2 2.133(7) . ?
C17 Ga2 2.149(4) . ?
C17 Sc1 2.3331(16) . ?
C17 H17A 0.96(2) . ?
C17 H17B 0.93(2) . ?
C17 H17C 0.93(2) . ?
C18 Ga2 1.966(4) . ?
C18 Al2 1.992(7) . ?
C18 H18A 0.91(2) . ?
C18 H18B 0.94(2) . ?
C18 H18C 1.00(2) . ?
C19 Ga2 1.971(3) . ?
C19 Al2 1.972(5) . ?
C19 H19A 0.98(2) . ?
C19 H19B 0.94(2) . ?
C19 H19C 0.92(2) . ?
Al1 Sc1 2.823(13) . ?
Al2 Sc1 2.818(6) . ?
Ga1 Sc1 2.830(5) . ?
Ga2 Sc1 2.842(3) . ?
Sc1 H13A 2.195(18) . ?
Sc1 H14B 2.29(2) . ?
Sc1 H17B 2.36(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
C5 C1 C2 106.17(13) . . ?
C5 C1 Si1 123.53(11) . . ?
C2 C1 Si1 129.52(12) . . ?
C5 C1 Sc1 73.65(8) . . ?
C2 C1 Sc1 73.97(8) . . ?
Si1 C1 Sc1 125.31(7) . . ?
C3 C2 C1 108.60(13) . . ?
C3 C2 C6 123.23(15) . . ?
C1 C2 C6 127.95(15) . . ?
C3 C2 Sc1 74.36(8) . . ?
C1 C2 Sc1 71.78(8) . . ?
C6 C2 Sc1 124.15(11) . . ?
C2 C3 C4 108.43(14) . . ?
C2 C3 C7 126.52(15) . . ?
C4 C3 C7 124.83(15) . . ?
C2 C3 Sc1 72.40(8) . . ?
C4 C3 Sc1 73.26(8) . . ?
C7 C3 Sc1 124.49(10) . . ?
C5 C4 C3 107.97(13) . . ?
C5 C4 C8 126.50(14) . . ?
C3 C4 C8 125.22(14) . . ?
C5 C4 Sc1 72.19(8) . . ?
C3 C4 Sc1 73.53(8) . . ?
C8 C4 Sc1 125.05(10) . . ?
C4 C5 C1 108.81(13) . . ?
C4 C5 C9 124.40(14) . . ?
C1 C5 C9 126.59(14) . . ?
C4 C5 Sc1 74.46(8) . . ?
C1 C5 Sc1 72.04(8) . . ?
C9 C5 Sc1 123.69(10) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Al2 C13 Ga1 121.8(3) . . ?
Al2 C13 Ga2 0.7(3) . . ?
Ga1 C13 Ga2 122.4(2) . . ?
Al2 C13 Al1 123.2(4) . . ?
Ga1 C13 Al1 1.8(6) . . ?
Ga2 C13 Al1 123.8(4) . . ?
Al2 C13 Sc1 82.86(17) . . ?
Ga1 C13 Sc1 83.18(14) . . ?
Ga2 C13 Sc1 83.32(10) . . ?
Al1 C13 Sc1 82.4(3) . . ?
Al2 C13 H13A 115.0(11) . . ?
Ga1 C13 H13A 116.9(11) . . ?
Ga2 C13 H13A 114.6(11) . . ?
Al1 C13 H13A 115.1(12) . . ?
Sc1 C13 H13A 78.5(11) . . ?
Al2 C13 H13B 95.6(11) . . ?
Ga1 C13 H13B 94.6(11) . . ?
Ga2 C13 H13B 95.2(11) . . ?
Al1 C13 H13B 95.4(11) . . ?
Sc1 C13 H13B 176.1(11) . . ?
H13A C13 H13B 105.4(15) . . ?
Al1 C14 Ga1 1.8(6) . . ?
Al1 C14 Sc1 78.0(3) . . ?
Ga1 C14 Sc1 77.95(13) . . ?
Al1 C14 H14A 115.7(14) . . ?
Ga1 C14 H14A 113.9(14) . . ?
Sc1 C14 H14A 97.6(14) . . ?
Al1 C14 H14B 136.2(13) . . ?
Ga1 C14 H14B 137.5(13) . . ?
Sc1 C14 H14B 75.1(12) . . ?
H14A C14 H14B 101.8(18) . . ?
Al1 C14 H14C 91.4(13) . . ?
Ga1 C14 H14C 92.0(13) . . ?
Sc1 C14 H14C 160.4(13) . . ?
H14A C14 H14C 101.9(18) . . ?
H14B C14 H14C 102.8(17) . . ?
Al1 C15 Ga1 1.2(5) . . ?
Al1 C15 H15A 111.0(14) . . ?
Ga1 C15 H15A 112.1(13) . . ?
Al1 C15 H15B 112.0(14) . . ?
Ga1 C15 H15B 111.8(14) . . ?
H15A C15 H15B 109.6(19) . . ?
Al1 C15 H15C 112.7(14) . . ?
Ga1 C15 H15C 111.7(14) . . ?
H15A C15 H15C 105.0(18) . . ?
H15B C15 H15C 106.3(19) . . ?
Ga1 C16 Al1 1.2(5) . . ?
Ga1 C16 H16A 110.2(13) . . ?
Al1 C16 H16A 110.8(13) . . ?
Ga1 C16 H16B 113.2(14) . . ?
Al1 C16 H16B 113.6(15) . . ?
H16A C16 H16B 111.7(19) . . ?
Ga1 C16 H16C 114.8(13) . . ?
Al1 C16 H16C 113.7(13) . . ?
H16A C16 H16C 103.5(17) . . ?
H16B C16 H16C 102.8(19) . . ?
Al2 C17 Ga2 0.7(3) . . ?
Al2 C17 Sc1 78.13(18) . . ?
Ga2 C17 Sc1 78.57(10) . . ?
Al2 C17 H17A 119.3(12) . . ?
Ga2 C17 H17A 119.9(12) . . ?
Sc1 C17 H17A 87.6(12) . . ?
Al2 C17 H17B 127.5(12) . . ?
Ga2 C17 H17B 127.2(12) . . ?
Sc1 C17 H17B 80.0(12) . . ?
H17A C17 H17B 106.7(17) . . ?
Al2 C17 H17C 87.7(12) . . ?
Ga2 C17 H17C 87.2(12) . . ?
Sc1 C17 H17C 164.8(12) . . ?
H17A C17 H17C 104.4(16) . . ?
H17B C17 H17C 104.9(17) . . ?
Ga2 C18 Al2 0.4(2) . . ?
Ga2 C18 H18A 114.5(13) . . ?
Al2 C18 H18A 114.1(13) . . ?
Ga2 C18 H18B 110.2(13) . . ?
Al2 C18 H18B 110.4(13) . . ?
H18A C18 H18B 108.3(18) . . ?
Ga2 C18 H18C 108.8(12) . . ?
Al2 C18 H18C 109.0(12) . . ?
H18A C18 H18C 106.6(17) . . ?
H18B C18 H18C 108.2(17) . . ?
Ga2 C19 Al2 0.9(3) . . ?
Ga2 C19 H19A 109.9(12) . . ?
Al2 C19 H19A 110.5(12) . . ?
Ga2 C19 H19B 113.9(12) . . ?
Al2 C19 H19B 114.3(12) . . ?
H19A C19 H19B 106.2(16) . . ?
Ga2 C19 H19C 113.9(12) . . ?
Al2 C19 H19C 113.1(12) . . ?
H19A C19 H19C 105.0(16) . . ?
H19B C19 H19C 107.2(17) . . ?
C15 Al1 C16 116.6(6) . . ?
C15 Al1 C13 117.9(6) . . ?
C16 Al1 C13 105.7(7) . . ?
C15 Al1 C14 107.7(7) . . ?
C16 Al1 C14 105.1(6) . . ?
C13 Al1 C14 102.2(5) . . ?
C15 Al1 Sc1 117.1(7) . . ?
C16 Al1 Sc1 126.1(7) . . ?
C13 Al1 Sc1 49.7(3) . . ?
C14 Al1 Sc1 54.2(3) . . ?
C19 Al2 C18 114.0(3) . . ?
C19 Al2 C13 111.5(3) . . ?
C18 Al2 C13 116.1(3) . . ?
C19 Al2 C17 105.6(3) . . ?
C18 Al2 C17 105.6(3) . . ?
C13 Al2 C17 102.5(3) . . ?
C19 Al2 Sc1 131.0(3) . . ?
C18 Al2 Sc1 114.5(2) . . ?
C13 Al2 Sc1 49.89(14) . . ?
C17 Al2 Sc1 54.10(14) . . ?
C16 Ga1 C15 116.6(2) . . ?
C16 Ga1 C13 108.5(3) . . ?
C15 Ga1 C13 116.4(2) . . ?
C16 Ga1 C14 106.4(2) . . ?
C15 Ga1 C14 105.0(3) . . ?
C13 Ga1 C14 102.3(2) . . ?
C16 Ga1 Sc1 128.4(3) . . ?
C15 Ga1 Sc1 114.8(3) . . ?
C13 Ga1 Sc1 49.66(11) . . ?
C14 Ga1 Sc1 54.00(11) . . ?
C18 Ga2 C19 115.22(17) . . ?
C18 Ga2 C13 116.55(18) . . ?
C19 Ga2 C13 110.87(16) . . ?
C18 Ga2 C17 105.95(16) . . ?
C19 Ga2 C17 105.01(17) . . ?
C13 Ga2 C17 101.39(15) . . ?
C18 Ga2 Sc1 114.48(13) . . ?
C19 Ga2 Sc1 129.75(17) . . ?
C13 Ga2 Sc1 49.40(8) . . ?
C17 Ga2 Sc1 53.58(8) . . ?
C11 Si1 C10 109.62(9) . . ?
C11 Si1 C12 108.04(11) . . ?
C10 Si1 C12 105.94(10) . . ?
C11 Si1 C1 107.99(8) . . ?
C10 Si1 C1 112.20(7) . . ?
C12 Si1 C1 112.95(9) . . ?
C13 Sc1 C17 93.74(6) . . ?
C13 Sc1 C14 94.07(6) . . ?
C17 Sc1 C14 99.44(6) . . ?
C13 Sc1 C1 151.80(5) . . ?
C17 Sc1 C1 106.24(5) . . ?
C14 Sc1 C1 101.83(6) . . ?
C13 Sc1 C5 128.15(5) . . ?
C17 Sc1 C5 91.57(5) . . ?
C14 Sc1 C5 135.63(6) . . ?
C1 Sc1 C5 34.30(5) . . ?
C13 Sc1 C2 123.22(6) . . ?
C17 Sc1 C2 140.49(5) . . ?
C14 Sc1 C2 91.95(6) . . ?
C1 Sc1 C2 34.25(5) . . ?
C5 Sc1 C2 55.92(5) . . ?
C13 Sc1 C4 98.28(5) . . ?
C17 Sc1 C4 110.52(6) . . ?
C14 Sc1 C4 146.58(6) . . ?
C1 Sc1 C4 56.42(5) . . ?
C5 Sc1 C4 33.35(5) . . ?
C2 Sc1 C4 55.44(5) . . ?
C13 Sc1 C3 95.96(5) . . ?
C17 Sc1 C3 143.52(6) . . ?
C14 Sc1 C3 114.78(6) . . ?
C1 Sc1 C3 56.26(5) . . ?
C5 Sc1 C3 55.35(5) . . ?
C2 Sc1 C3 33.23(5) . . ?
C4 Sc1 C3 33.21(5) . . ?
C13 Sc1 Al2 47.25(14) . . ?
C17 Sc1 Al2 47.77(15) . . ?
C14 Sc1 Al2 108.74(14) . . ?
C1 Sc1 Al2 142.18(14) . . ?
C5 Sc1 Al2 110.31(14) . . ?
C2 Sc1 Al2 156.89(15) . . ?
C4 Sc1 Al2 102.39(14) . . ?
C3 Sc1 Al2 124.42(15) . . ?
C13 Sc1 Al1 47.8(2) . . ?
C17 Sc1 Al1 109.4(3) . . ?
C14 Sc1 Al1 47.7(2) . . ?
C1 Sc1 Al1 136.0(3) . . ?
C5 Sc1 Al1 158.5(3) . . ?
C2 Sc1 Al1 106.3(3) . . ?
C4 Sc1 Al1 128.5(3) . . ?
C3 Sc1 Al1 103.1(3) . . ?
Al2 Sc1 Al1 81.8(3) . . ?
C13 Sc1 Ga1 47.16(10) . . ?
C17 Sc1 Ga1 108.04(14) . . ?
C14 Sc1 Ga1 48.05(9) . . ?
C1 Sc1 Ga1 137.32(13) . . ?
C5 Sc1 Ga1 159.62(13) . . ?
C2 Sc1 Ga1 107.65(14) . . ?
C4 Sc1 Ga1 129.18(11) . . ?
C3 Sc1 Ga1 104.28(13) . . ?
Al2 Sc1 Ga1 80.49(18) . . ?
Al1 Sc1 Ga1 1.4(5) . . ?
C13 Sc1 Ga2 47.28(8) . . ?
C17 Sc1 Ga2 47.84(8) . . ?
C14 Sc1 Ga2 109.11(8) . . ?
C1 Sc1 Ga2 141.91(7) . . ?
C5 Sc1 Ga2 109.98(7) . . ?
C2 Sc1 Ga2 156.54(8) . . ?
C4 Sc1 Ga2 102.02(8) . . ?
C3 Sc1 Ga2 124.11(8) . . ?
Al2 Sc1 Ga2 0.4(2) . . ?
Al1 Sc1 Ga2 82.0(3) . . ?
Ga1 Sc1 Ga2 80.74(14) . . ?
C13 Sc1 H13A 25.6(5) . . ?
C17 Sc1 H13A 109.4(5) . . ?
C14 Sc1 H13A 110.2(5) . . ?
C1 Sc1 H13A 126.3(5) . . ?
C5 Sc1 H13A 106.1(5) . . ?
C2 Sc1 H13A 101.6(5) . . ?
C4 Sc1 H13A 74.0(5) . . ?
C3 Sc1 H13A 71.3(5) . . ?
Al2 Sc1 H13A 62.2(5) . . ?
Al1 Sc1 H13A 62.8(5) . . ?
Ga1 Sc1 H13A 62.7(5) . . ?
Ga2 Sc1 H13A 62.1(5) . . ?
C13 Sc1 H14B 116.2(5) . . ?
C17 Sc1 H14B 105.7(5) . . ?
C14 Sc1 H14B 24.0(5) . . ?
C1 Sc1 H14B 77.8(5) . . ?
C5 Sc1 H14B 111.7(5) . . ?
C2 Sc1 H14B 72.3(5) . . ?
C4 Sc1 H14B 127.4(5) . . ?
C3 Sc1 H14B 101.3(5) . . ?
Al2 Sc1 H14B 130.2(5) . . ?
Al1 Sc1 H14B 68.4(6) . . ?
Ga1 Sc1 H14B 69.1(5) . . ?
Ga2 Sc1 H14B 130.6(5) . . ?
H13A Sc1 H14B 126.7(7) . . ?
C13 Sc1 H17B 112.0(5) . . ?
C17 Sc1 H17B 22.9(5) . . ?
C14 Sc1 H17B 110.5(5) . . ?
C1 Sc1 H17B 84.2(5) . . ?
C5 Sc1 H17B 69.6(5) . . ?
C2 Sc1 H17B 118.3(5) . . ?
C4 Sc1 H17B 93.4(5) . . ?
C3 Sc1 H17B 124.1(5) . . ?
Al2 Sc1 H17B 64.7(5) . . ?
Al1 Sc1 H17B 131.8(6) . . ?
Ga1 Sc1 H17B 130.5(5) . . ?
Ga2 Sc1 H17B 64.7(5) . . ?
H13A Sc1 H17B 120.5(7) . . ?
H14B Sc1 H17B 107.3(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 1.37(16) . . . . ?
Si1 C1 C2 C3 171.35(11) . . . . ?
Sc1 C1 C2 C3 -65.79(10) . . . . ?
C5 C1 C2 C6 -173.32(15) . . . . ?
Si1 C1 C2 C6 -3.3(2) . . . . ?
Sc1 C1 C2 C6 119.53(16) . . . . ?
C5 C1 C2 Sc1 67.16(9) . . . . ?
Si1 C1 C2 Sc1 -122.86(12) . . . . ?
C1 C2 C3 C4 -0.79(16) . . . . ?
C6 C2 C3 C4 174.20(14) . . . . ?
Sc1 C2 C3 C4 -64.90(10) . . . . ?
C1 C2 C3 C7 -175.61(14) . . . . ?
C6 C2 C3 C7 -0.6(2) . . . . ?
Sc1 C2 C3 C7 120.29(15) . . . . ?
C1 C2 C3 Sc1 64.11(10) . . . . ?
C6 C2 C3 Sc1 -120.90(15) . . . . ?
C2 C3 C4 C5 -0.12(16) . . . . ?
C7 C3 C4 C5 174.81(14) . . . . ?
Sc1 C3 C4 C5 -64.46(10) . . . . ?
C2 C3 C4 C8 -174.04(13) . . . . ?
C7 C3 C4 C8 0.9(2) . . . . ?
Sc1 C3 C4 C8 121.62(14) . . . . ?
C2 C3 C4 Sc1 64.34(10) . . . . ?
C7 C3 C4 Sc1 -120.73(14) . . . . ?
C3 C4 C5 C1 0.99(16) . . . . ?
C8 C4 C5 C1 174.81(13) . . . . ?
Sc1 C4 C5 C1 -64.36(10) . . . . ?
C3 C4 C5 C9 -174.17(13) . . . . ?
C8 C4 C5 C9 -0.4(2) . . . . ?
Sc1 C4 C5 C9 120.49(14) . . . . ?
C3 C4 C5 Sc1 65.34(10) . . . . ?
C8 C4 C5 Sc1 -120.84(14) . . . . ?
C2 C1 C5 C4 -1.45(16) . . . . ?
Si1 C1 C5 C4 -172.18(10) . . . . ?
Sc1 C1 C5 C4 65.93(10) . . . . ?
C2 C1 C5 C9 173.58(13) . . . . ?
Si1 C1 C5 C9 2.8(2) . . . . ?
Sc1 C1 C5 C9 -119.05(14) . . . . ?
C2 C1 C5 Sc1 -67.37(10) . . . . ?
Si1 C1 C5 Sc1 121.89(11) . . . . ?
C5 C1 Si1 C11 56.73(15) . . . . ?
C2 C1 Si1 C11 -111.71(15) . . . . ?
Sc1 C1 Si1 C11 149.92(10) . . . . ?
C5 C1 Si1 C10 -64.18(14) . . . . ?
C2 C1 Si1 C10 127.38(14) . . . . ?
Sc1 C1 Si1 C10 29.01(11) . . . . ?
C5 C1 Si1 C12 176.15(13) . . . . ?
C2 C1 Si1 C12 7.71(17) . . . . ?
Sc1 C1 Si1 C12 -90.66(12) . . . . ?

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.059



_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_7-prime_mo_GZ141_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2410883'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H62 Li O4 Sc Si'
_chemical_formula_weight         578.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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                   15.6250(11)
_cell_length_b                   9.8614(7)
_cell_length_c                   23.2842(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.129(2)
_cell_angle_gamma                90
_cell_volume                     3587.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9500
_cell_measurement_theta_min      2.442
_cell_measurement_theta_max      25.32

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   0.5567
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    0.267
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.976
_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            76319
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.303
_diffrn_reflns_theta_max         28.754
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9280
_reflns_number_gt                6438
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          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)+(0.0597P)²+1.3020P] 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         9280
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.38571(12) 0.68476(17) 0.38470(7) 0.0224(4) Uani 1 1 d . . . . .
C2 C 0.38270(12) 0.78484(18) 0.42976(8) 0.0252(4) Uani 1 1 d . . . . .
C3 C 0.37789(13) 0.91436(18) 0.40437(8) 0.0275(4) Uani 1 1 d . . . . .
C4 C 0.37757(12) 0.89851(18) 0.34387(8) 0.0263(4) Uani 1 1 d . . . . .
C5 C 0.38382(12) 0.75920(18) 0.33169(7) 0.0246(4) Uani 1 1 d . . . . .
C6 C 0.50382(15) 0.4405(2) 0.36752(10) 0.0422(5) Uani 1 1 d . . . . .
H6A H 0.509358 0.342457 0.373230 0.063 Uiso 1 1 calc R U . . .
H6B H 0.547907 0.487523 0.390478 0.063 Uiso 1 1 calc R U . . .
H6C H 0.510949 0.462044 0.326802 0.063 Uiso 1 1 calc R U . . .
C7 C 0.38193(13) 0.43239(19) 0.46523(8) 0.0309(4) Uani 1 1 d . . . . .
H7A H 0.325783 0.459619 0.479298 0.046 Uiso 1 1 calc R U . . .
H7B H 0.426977 0.470276 0.490331 0.046 Uiso 1 1 calc R U . . .
H7C H 0.386103 0.333236 0.465229 0.046 Uiso 1 1 calc R U . . .
C8 C 0.31430(15) 0.4083(2) 0.34347(10) 0.0419(6) Uani 1 1 d . . . . .
H8A H 0.328089 0.423199 0.303079 0.063 Uiso 1 1 calc R U . . .
H8B H 0.257114 0.444351 0.350885 0.063 Uiso 1 1 calc R U . . .
H8C H 0.315423 0.310923 0.351804 0.063 Uiso 1 1 calc R U . . .
C9 C 0.38716(15) 0.7607(2) 0.49370(8) 0.0329(5) Uani 1 1 d . . . . .
H9A H 0.348935 0.685793 0.503546 0.049 Uiso 1 1 calc R U . . .
H9B H 0.369427 0.843030 0.513826 0.049 Uiso 1 1 calc R U . . .
H9C H 0.446007 0.737626 0.505289 0.049 Uiso 1 1 calc R U . . .
C10 C 0.37936(15) 1.04833(19) 0.43555(9) 0.0379(5) Uani 1 1 d . . . . .
H10A H 0.360625 1.120468 0.409227 0.057 Uiso 1 1 calc R U . . .
H10B H 0.437684 1.067377 0.449556 0.057 Uiso 1 1 calc R U . . .
H10C H 0.340714 1.044253 0.468154 0.057 Uiso 1 1 calc R U . . .
C11 C 0.37285(15) 1.0126(2) 0.30087(9) 0.0349(5) Uani 1 1 d . . . . .
H11A H 0.371645 0.975067 0.261889 0.052 Uiso 1 1 calc R U . . .
H11B H 0.423078 1.071248 0.305856 0.052 Uiso 1 1 calc R U . . .
H11C H 0.320760 1.065647 0.306896 0.052 Uiso 1 1 calc R U . . .
C12 C 0.39212(16) 0.7008(2) 0.27251(9) 0.0330(5) Uani 1 1 d . . . . .
H12A H 0.3470(18) 0.709(2) 0.2511(11) 0.049 Uiso 1 1 d . U . . .
H12B H 0.4000(16) 0.614(3) 0.2714(10) 0.049 Uiso 1 1 d . U . . .
H12C H 0.4368(17) 0.738(3) 0.2509(11) 0.049 Uiso 1 1 d . U . . .
C13 C 0.17269(16) 0.9792(2) 0.40803(11) 0.0460(6) Uani 1 1 d . . . . .
H13A H 0.198935 1.058743 0.390315 0.069 Uiso 1 1 calc R U . . .
H13B H 0.178271 0.986141 0.449926 0.069 Uiso 1 1 calc R U . . .
H13C H 0.111943 0.975003 0.396883 0.069 Uiso 1 1 calc R U . . .
C14 C 0.17642(15) 0.7536(2) 0.29125(9) 0.0430(5) Uani 1 1 d . . . . .
H14A H 0.194343 0.824252 0.264432 0.065 Uiso 1 1 calc R U . . .
H14B H 0.114066 0.756281 0.294902 0.065 Uiso 1 1 calc R U . . .
H14C H 0.193602 0.664606 0.276749 0.065 Uiso 1 1 calc R U . . .
C15 C 0.17672(14) 0.6339(2) 0.43485(10) 0.0429(5) Uani 1 1 d . . . . .
H15A H 0.114537 0.636491 0.428567 0.064 Uiso 1 1 calc R U . . .
H15B H 0.190312 0.654230 0.475207 0.064 Uiso 1 1 calc R U . . .
H15C H 0.198231 0.543466 0.425362 0.064 Uiso 1 1 calc R U . . .
C16 C 0.89230(14) 0.4095(2) 0.39009(10) 0.0388(5) Uani 1 1 d . . . . .
H16A H 0.900268 0.415209 0.432303 0.047 Uiso 1 1 calc R U . . .
H16B H 0.943939 0.446252 0.371651 0.047 Uiso 1 1 calc R U . . .
C17 C 0.87662(15) 0.2669(2) 0.37187(10) 0.0417(5) Uani 1 1 d . . . . .
H17A H 0.909585 0.202408 0.396251 0.050 Uiso 1 1 calc R U . . .
H17B H 0.891731 0.252946 0.331201 0.050 Uiso 1 1 calc R U . . .
C18 C 0.78115(17) 0.2511(2) 0.38024(11) 0.0492(6) Uani 1 1 d . . . . .
H18A H 0.769052 0.221194 0.419847 0.059 Uiso 1 1 calc R U . . .
H18B H 0.756481 0.184390 0.352789 0.059 Uiso 1 1 calc R U . . .
C19 C 0.74517(15) 0.3916(2) 0.36894(11) 0.0468(6) Uani 1 1 d . . . . .
H19A H 0.716674 0.395289 0.330620 0.056 Uiso 1 1 calc R U . . .
H19B H 0.702804 0.415530 0.398331 0.056 Uiso 1 1 calc R U . . .
C20 C 0.64242(16) 0.7596(2) 0.31741(10) 0.0438(5) Uani 1 1 d . . . . .
H20A H 0.594619 0.693705 0.315804 0.053 Uiso 1 1 calc R U . . .
H20B H 0.676248 0.750602 0.282107 0.053 Uiso 1 1 calc R U . . .
C21 C 0.60977(16) 0.9008(2) 0.32392(10) 0.0469(6) Uani 1 1 d . . . . .
H21A H 0.553937 0.912676 0.303712 0.056 Uiso 1 1 calc R U . . .
H21B H 0.650982 0.967862 0.309114 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6008(2) 0.9135(3) 0.38792(11) 0.0618(7) Uani 1 1 d . . . . .
H22A H 0.603175 1.009766 0.399906 0.074 Uiso 0.732(12) 1 calc R U P A 1
H22B H 0.546075 0.873783 0.400418 0.074 Uiso 0.732(12) 1 calc R U P A 1
H22C H 0.540155 0.926301 0.398102 0.074 Uiso 0.268(12) 1 calc R U P A 2
H22D H 0.634666 0.991071 0.402970 0.074 Uiso 0.268(12) 1 calc R U P A 2
C23 C 0.6721(4) 0.8396(5) 0.41157(14) 0.0415(13) Uani 0.732(12) 1 d . . P A 1
H23A H 0.656109 0.794113 0.447711 0.050 Uiso 0.732(12) 1 calc R U P A 1
H23B H 0.720789 0.901310 0.419780 0.050 Uiso 0.732(12) 1 calc R U P A 1
C23A C 0.6359(8) 0.7777(15) 0.4123(4) 0.039(3) Uani 0.268(12) 1 d . . P A 2
H23C H 0.665601 0.790769 0.449796 0.047 Uiso 0.268(12) 1 calc R U P A 2
H23D H 0.589715 0.709889 0.416434 0.047 Uiso 0.268(12) 1 calc R U P A 2
C24 C 0.8768(2) 0.8771(2) 0.27925(11) 0.0584(7) Uani 1 1 d . . . . .
H24A H 0.909611 0.927010 0.309271 0.070 Uiso 1 1 calc R U . . .
H24B H 0.821102 0.923277 0.272879 0.070 Uiso 1 1 calc R U . . .
C25 C 0.92602(17) 0.8725(3) 0.22426(11) 0.0556(7) Uani 1 1 d . . . . .
H25A H 0.908814 0.947295 0.198132 0.067 Uiso 0.640(14) 1 calc R U P B 1
H25B H 0.988468 0.877631 0.231976 0.067 Uiso 0.640(14) 1 calc R U P B 1
H25C H 0.982426 0.917243 0.229035 0.067 Uiso 0.360(14) 1 calc R U P B 2
H25D H 0.893692 0.917013 0.192498 0.067 Uiso 0.360(14) 1 calc R U P B 2
C28 C 0.94724(15) 0.8291(2) 0.43494(10) 0.0418(5) Uani 1 1 d . . . . .
H28A H 0.936779 0.925385 0.424949 0.050 Uiso 1 1 calc R U . . .
H28B H 0.989027 0.791353 0.407828 0.050 Uiso 1 1 calc R U . . .
C29 C 0.98121(14) 0.8173(2) 0.49629(9) 0.0341(5) Uani 1 1 d . . . . .
H29A H 0.966633 0.898595 0.519022 0.041 Uiso 1 1 calc R U . . .
H29B H 1.044090 0.804736 0.497309 0.041 Uiso 1 1 calc R U . . .
C30 C 0.93575(14) 0.6922(2) 0.51860(9) 0.0342(5) Uani 1 1 d . . . . .
H30A H 0.966197 0.608053 0.507971 0.041 Uiso 1 1 calc R U . . .
H30B H 0.930046 0.695502 0.560847 0.041 Uiso 1 1 calc R U . . .
C31 C 0.84976(14) 0.7017(2) 0.48844(8) 0.0333(4) Uani 1 1 d . . . . .
H31A H 0.822228 0.611429 0.485774 0.040 Uiso 1 1 calc R U . . .
H31B H 0.811423 0.764180 0.509037 0.040 Uiso 1 1 calc R U . . .
O1 O 0.81655(9) 0.48380(14) 0.37152(6) 0.0356(3) Uani 1 1 d . . . . .
O2 O 0.69536(11) 0.73846(17) 0.36786(7) 0.0497(4) Uani 1 1 d . . . . .
O3 O 0.86362(12) 0.73835(15) 0.29657(7) 0.0461(4) Uani 1 1 d . . . . .
O4 O 0.86839(9) 0.75348(15) 0.43193(6) 0.0365(3) Uani 1 1 d . . . . .
Li1 Li 0.8114(2) 0.6787(4) 0.36586(15) 0.0369(8) Uani 1 1 d . . . . .
Si1 Si 0.39513(3) 0.49726(5) 0.39060(2) 0.02447(13) Uani 1 1 d . . . . .
Sc1 Sc 0.23922(2) 0.78992(3) 0.37809(2) 0.02541(10) Uani 1 1 d . . . . .
C26 C 0.9019(4) 0.7415(5) 0.2004(2) 0.0418(13) Uani 0.640(14) 1 d . . P B 1
H26A H 0.943901 0.709218 0.172221 0.050 Uiso 0.640(14) 1 calc R U P B 1
H26B H 0.844192 0.744088 0.182104 0.050 Uiso 0.640(14) 1 calc R U P B 1
C27 C 0.9033(5) 0.6552(5) 0.2543(3) 0.0415(13) Uani 0.640(14) 1 d . . P B 1
H27A H 0.870762 0.570136 0.248194 0.050 Uiso 0.640(14) 1 calc R U P B 1
H27B H 0.962792 0.632347 0.266181 0.050 Uiso 0.640(14) 1 calc R U P B 1
C26A C 0.9373(8) 0.7054(13) 0.2118(4) 0.050(3) Uani 0.360(14) 1 d . . P B 2
H26C H 0.931183 0.684338 0.170379 0.060 Uiso 0.360(14) 1 calc R U P B 2
H26D H 0.993410 0.671768 0.226312 0.060 Uiso 0.360(14) 1 calc R U P B 2
C27A C 0.8650(9) 0.6469(11) 0.2452(4) 0.047(3) Uani 0.360(14) 1 d . . P B 2
H27C H 0.810359 0.651082 0.223067 0.057 Uiso 0.360(14) 1 calc R U P B 2
H27D H 0.876712 0.551785 0.256468 0.057 Uiso 0.360(14) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.436(2) . ?
C1 C2 1.442(2) . ?
C1 Si1 1.8597(18) . ?
C1 Sc1 2.5149(18) . ?
C2 C3 1.409(2) . ?
C2 C9 1.508(2) . ?
C2 Sc1 2.5238(19) . ?
C3 C4 1.417(2) . ?
C3 C10 1.508(3) . ?
C3 Sc1 2.5540(19) . ?
C4 C5 1.407(2) . ?
C4 C11 1.507(3) . ?
C4 Sc1 2.5539(19) . ?
C5 C12 1.501(3) . ?
C5 Sc1 2.5416(19) . ?
C6 Si1 1.877(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si1 1.867(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si1 1.875(2) . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.86(3) . ?
C12 H12B 0.86(3) . ?
C12 H12C 0.95(3) . ?
C13 Sc1 2.254(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Sc1 2.258(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Sc1 2.262(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O1 1.451(2) . ?
C16 C17 1.488(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.516(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.516(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O1 1.439(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O2 1.438(3) . ?
C20 C21 1.491(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.505(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.432(4) . ?
C22 C23A 1.550(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C23 O2 1.475(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23A O2 1.456(9) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24 O3 1.443(3) . ?
C24 C25 1.507(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.453(6) . ?
C25 C26A 1.683(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C28 O4 1.441(3) . ?
C28 C29 1.518(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.520(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.507(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O4 1.446(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
O1 Li1 1.928(4) . ?
O2 Li1 1.907(4) . ?
O3 C27 1.431(6) . ?
O3 C27A 1.498(10) . ?
O3 Li1 1.915(4) . ?
O4 Li1 1.910(4) . ?
C26 C27 1.517(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C26A C27A 1.500(17) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 105.97(15) . . ?
C5 C1 Si1 124.90(13) . . ?
C2 C1 Si1 129.08(13) . . ?
C5 C1 Sc1 74.53(10) . . ?
C2 C1 Sc1 73.71(10) . . ?
Si1 C1 Sc1 119.02(9) . . ?
C3 C2 C1 108.51(15) . . ?
C3 C2 C9 123.94(16) . . ?
C1 C2 C9 127.51(16) . . ?
C3 C2 Sc1 75.08(11) . . ?
C1 C2 Sc1 73.03(10) . . ?
C9 C2 Sc1 119.81(13) . . ?
C2 C3 C4 108.44(15) . . ?
C2 C3 C10 126.32(17) . . ?
C4 C3 C10 125.11(17) . . ?
C2 C3 Sc1 72.71(11) . . ?
C4 C3 Sc1 73.89(11) . . ?
C10 C3 Sc1 122.77(14) . . ?
C5 C4 C3 108.02(15) . . ?
C5 C4 C11 126.71(17) . . ?
C3 C4 C11 125.26(17) . . ?
C5 C4 Sc1 73.49(11) . . ?
C3 C4 Sc1 73.90(11) . . ?
C11 C4 Sc1 119.32(13) . . ?
C4 C5 C1 109.05(15) . . ?
C4 C5 C12 124.56(17) . . ?
C1 C5 C12 126.31(17) . . ?
C4 C5 Sc1 74.46(11) . . ?
C1 C5 Sc1 72.48(10) . . ?
C12 C5 Sc1 121.97(14) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 114.4(17) . . ?
C5 C12 H12B 114.9(16) . . ?
H12A C12 H12B 101(2) . . ?
C5 C12 H12C 114.6(15) . . ?
H12A C12 H12C 105(2) . . ?
H12B C12 H12C 105(2) . . ?
Sc1 C13 H13A 109.5 . . ?
Sc1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Sc1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Sc1 C14 H14A 109.5 . . ?
Sc1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Sc1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Sc1 C15 H15A 109.5 . . ?
Sc1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Sc1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C17 105.28(17) . . ?
O1 C16 H16A 110.7 . . ?
C17 C16 H16A 110.7 . . ?
O1 C16 H16B 110.7 . . ?
C17 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
C16 C17 C18 102.54(19) . . ?
C16 C17 H17A 111.3 . . ?
C18 C17 H17A 111.3 . . ?
C16 C17 H17B 111.3 . . ?
C18 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C17 C18 C19 104.26(19) . . ?
C17 C18 H18A 110.9 . . ?
C19 C18 H18A 110.9 . . ?
C17 C18 H18B 110.9 . . ?
C19 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
O1 C19 C18 106.60(18) . . ?
O1 C19 H19A 110.4 . . ?
C18 C19 H19A 110.4 . . ?
O1 C19 H19B 110.4 . . ?
C18 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
O2 C20 C21 104.16(18) . . ?
O2 C20 H20A 110.9 . . ?
C21 C20 H20A 110.9 . . ?
O2 C20 H20B 110.9 . . ?
C21 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C20 C21 C22 102.54(19) . . ?
C20 C21 H21A 111.3 . . ?
C22 C21 H21A 111.3 . . ?
C20 C21 H21B 111.3 . . ?
C22 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
C23 C22 C21 104.6(2) . . ?
C21 C22 C23A 104.5(4) . . ?
C23 C22 H22A 110.8 . . ?
C21 C22 H22A 110.8 . . ?
C23 C22 H22B 110.8 . . ?
C21 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
C21 C22 H22C 110.8 . . ?
C23A C22 H22C 110.8 . . ?
C21 C22 H22D 110.8 . . ?
C23A C22 H22D 110.8 . . ?
H22C C22 H22D 108.9 . . ?
C22 C23 O2 106.2(2) . . ?
C22 C23 H23A 110.5 . . ?
O2 C23 H23A 110.5 . . ?
C22 C23 H23B 110.5 . . ?
O2 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
O2 C23A C22 101.3(6) . . ?
O2 C23A H23C 111.5 . . ?
C22 C23A H23C 111.5 . . ?
O2 C23A H23D 111.5 . . ?
C22 C23A H23D 111.5 . . ?
H23C C23A H23D 109.3 . . ?
O3 C24 C25 106.6(2) . . ?
O3 C24 H24A 110.4 . . ?
C25 C24 H24A 110.4 . . ?
O3 C24 H24B 110.4 . . ?
C25 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C26 C25 C24 102.6(3) . . ?
C24 C25 C26A 103.5(4) . . ?
C26 C25 H25A 111.2 . . ?
C24 C25 H25A 111.2 . . ?
C26 C25 H25B 111.2 . . ?
C24 C25 H25B 111.2 . . ?
H25A C25 H25B 109.2 . . ?
C24 C25 H25C 111.1 . . ?
C26A C25 H25C 111.1 . . ?
C24 C25 H25D 111.1 . . ?
C26A C25 H25D 111.1 . . ?
H25C C25 H25D 109.0 . . ?
O4 C28 C29 106.78(17) . . ?
O4 C28 H28A 110.4 . . ?
C29 C28 H28A 110.4 . . ?
O4 C28 H28B 110.4 . . ?
C29 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C28 C29 C30 103.12(16) . . ?
C28 C29 H29A 111.1 . . ?
C30 C29 H29A 111.1 . . ?
C28 C29 H29B 111.1 . . ?
C30 C29 H29B 111.1 . . ?
H29A C29 H29B 109.1 . . ?
C31 C30 C29 102.03(16) . . ?
C31 C30 H30A 111.4 . . ?
C29 C30 H30A 111.4 . . ?
C31 C30 H30B 111.4 . . ?
C29 C30 H30B 111.4 . . ?
H30A C30 H30B 109.2 . . ?
O4 C31 C30 104.63(17) . . ?
O4 C31 H31A 110.8 . . ?
C30 C31 H31A 110.8 . . ?
O4 C31 H31B 110.8 . . ?
C30 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
C19 O1 C16 108.69(16) . . ?
C19 O1 Li1 126.55(17) . . ?
C16 O1 Li1 123.82(17) . . ?
C20 O2 C23A 100.2(4) . . ?
C20 O2 C23 108.66(19) . . ?
C20 O2 Li1 123.80(18) . . ?
C23A O2 Li1 136.0(4) . . ?
C23 O2 Li1 118.2(2) . . ?
C27 O3 C24 106.6(3) . . ?
C24 O3 C27A 110.1(5) . . ?
C27 O3 Li1 126.9(3) . . ?
C24 O3 Li1 126.32(18) . . ?
C27A O3 Li1 120.1(5) . . ?
C28 O4 C31 109.01(15) . . ?
C28 O4 Li1 128.60(17) . . ?
C31 O4 Li1 119.82(16) . . ?
O2 Li1 O4 106.83(19) . . ?
O2 Li1 O3 110.29(18) . . ?
O4 Li1 O3 111.1(2) . . ?
O2 Li1 O1 110.2(2) . . ?
O4 Li1 O1 108.14(17) . . ?
O3 Li1 O1 110.22(19) . . ?
C1 Si1 C7 113.54(8) . . ?
C1 Si1 C8 111.75(9) . . ?
C7 Si1 C8 107.40(10) . . ?
C1 Si1 C6 110.24(10) . . ?
C7 Si1 C6 106.36(10) . . ?
C8 Si1 C6 107.22(11) . . ?
C13 Sc1 C14 102.32(9) . . ?
C13 Sc1 C15 100.10(9) . . ?
C14 Sc1 C15 103.32(9) . . ?
C13 Sc1 C1 138.36(8) . . ?
C14 Sc1 C1 111.61(8) . . ?
C15 Sc1 C1 94.97(7) . . ?
C13 Sc1 C2 106.24(8) . . ?
C14 Sc1 C2 142.17(8) . . ?
C15 Sc1 C2 95.60(7) . . ?
C1 Sc1 C2 33.26(5) . . ?
C13 Sc1 C5 130.51(8) . . ?
C14 Sc1 C5 88.55(8) . . ?
C15 Sc1 C5 124.39(7) . . ?
C1 Sc1 C5 32.99(6) . . ?
C2 Sc1 C5 53.95(6) . . ?
C13 Sc1 C4 98.49(8) . . ?
C14 Sc1 C4 98.20(8) . . ?
C15 Sc1 C4 147.69(7) . . ?
C1 Sc1 C4 54.34(6) . . ?
C2 Sc1 C4 53.68(6) . . ?
C5 Sc1 C4 32.05(6) . . ?
C13 Sc1 C3 85.54(8) . . ?
C14 Sc1 C3 129.96(8) . . ?
C15 Sc1 C3 124.10(8) . . ?
C1 Sc1 C3 54.31(6) . . ?
C2 Sc1 C3 32.21(6) . . ?
C5 Sc1 C3 53.28(6) . . ?
C4 Sc1 C3 32.22(6) . . ?
C25 C26 C27 100.5(5) . . ?
C25 C26 H26A 111.7 . . ?
C27 C26 H26A 111.7 . . ?
C25 C26 H26B 111.7 . . ?
C27 C26 H26B 111.7 . . ?
H26A C26 H26B 109.4 . . ?
O3 C27 C26 104.3(4) . . ?
O3 C27 H27A 110.9 . . ?
C26 C27 H27A 110.9 . . ?
O3 C27 H27B 110.9 . . ?
C26 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
C27A C26A C25 101.8(9) . . ?
C27A C26A H26C 111.4 . . ?
C25 C26A H26C 111.4 . . ?
C27A C26A H26D 111.4 . . ?
C25 C26A H26D 111.4 . . ?
H26C C26A H26D 109.3 . . ?
O3 C27A C26A 101.9(8) . . ?
O3 C27A H27C 111.4 . . ?
C26A C27A H27C 111.4 . . ?
O3 C27A H27D 111.4 . . ?
C26A C27A H27D 111.4 . . ?
H27C C27A H27D 109.3 . . ?

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
C5 C1 C2 C3 0.8(2) . . . . ?
Si1 C1 C2 C3 178.27(15) . . . . ?
Sc1 C1 C2 C3 -67.29(14) . . . . ?
C5 C1 C2 C9 -176.98(19) . . . . ?
Si1 C1 C2 C9 0.5(3) . . . . ?
Sc1 C1 C2 C9 114.9(2) . . . . ?
C5 C1 C2 Sc1 68.12(12) . . . . ?
Si1 C1 C2 Sc1 -114.44(16) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C9 C2 C3 C4 178.06(18) . . . . ?
Sc1 C2 C3 C4 -65.79(14) . . . . ?
C1 C2 C3 C10 -175.72(19) . . . . ?
C9 C2 C3 C10 2.2(3) . . . . ?
Sc1 C2 C3 C10 118.3(2) . . . . ?
C1 C2 C3 Sc1 65.94(13) . . . . ?
C9 C2 C3 Sc1 -116.16(19) . . . . ?
C2 C3 C4 C5 -1.1(2) . . . . ?
C10 C3 C4 C5 174.83(19) . . . . ?
Sc1 C3 C4 C5 -66.12(14) . . . . ?
C2 C3 C4 C11 179.86(19) . . . . ?
C10 C3 C4 C11 -4.2(3) . . . . ?
Sc1 C3 C4 C11 114.8(2) . . . . ?
C2 C3 C4 Sc1 65.02(14) . . . . ?
C10 C3 C4 Sc1 -119.0(2) . . . . ?
C3 C4 C5 C1 1.6(2) . . . . ?
C11 C4 C5 C1 -179.34(19) . . . . ?
Sc1 C4 C5 C1 -64.75(13) . . . . ?
C3 C4 C5 C12 -175.21(19) . . . . ?
C11 C4 C5 C12 3.8(3) . . . . ?
Sc1 C4 C5 C12 118.4(2) . . . . ?
C3 C4 C5 Sc1 66.39(14) . . . . ?
C11 C4 C5 Sc1 -114.6(2) . . . . ?
C2 C1 C5 C4 -1.5(2) . . . . ?
Si1 C1 C5 C4 -179.09(14) . . . . ?
Sc1 C1 C5 C4 66.03(14) . . . . ?
C2 C1 C5 C12 175.3(2) . . . . ?
Si1 C1 C5 C12 -2.3(3) . . . . ?
Sc1 C1 C5 C12 -117.2(2) . . . . ?
C2 C1 C5 Sc1 -67.55(13) . . . . ?
Si1 C1 C5 Sc1 114.87(14) . . . . ?
O1 C16 C17 C18 -35.5(2) . . . . ?
C16 C17 C18 C19 31.2(2) . . . . ?
C17 C18 C19 O1 -15.9(3) . . . . ?
O2 C20 C21 C22 -33.8(3) . . . . ?
C20 C21 C22 C23 36.9(4) . . . . ?
C20 C21 C22 C23A 3.7(7) . . . . ?
C21 C22 C23 O2 -25.5(5) . . . . ?
C21 C22 C23A O2 26.8(10) . . . . ?
O3 C24 C25 C26 26.5(4) . . . . ?
O3 C24 C25 C26A 1.2(5) . . . . ?
O4 C28 C29 C30 20.4(2) . . . . ?
C28 C29 C30 C31 -34.7(2) . . . . ?
C29 C30 C31 O4 37.2(2) . . . . ?
C18 C19 O1 C16 -6.3(2) . . . . ?
C18 C19 O1 Li1 -175.5(2) . . . . ?
C17 C16 O1 C19 26.7(2) . . . . ?
C17 C16 O1 Li1 -163.82(19) . . . . ?
C21 C20 O2 C23A 52.0(7) . . . . ?
C21 C20 O2 C23 19.0(4) . . . . ?
C21 C20 O2 Li1 -126.7(2) . . . . ?
C22 C23A O2 C20 -47.5(9) . . . . ?
C22 C23A O2 Li1 130.9(4) . . . . ?
C22 C23 O2 C20 4.2(5) . . . . ?
C22 C23 O2 Li1 152.1(3) . . . . ?
C25 C24 O3 C27 0.3(4) . . . . ?
C25 C24 O3 C27A -25.8(7) . . . . ?
C25 C24 O3 Li1 175.7(2) . . . . ?
C29 C28 O4 C31 2.9(2) . . . . ?
C29 C28 O4 Li1 -158.55(19) . . . . ?
C30 C31 O4 C28 -25.4(2) . . . . ?
C30 C31 O4 Li1 137.93(18) . . . . ?
C5 C1 Si1 C7 -172.78(16) . . . . ?
C2 C1 Si1 C7 10.2(2) . . . . ?
Sc1 C1 Si1 C7 -81.93(11) . . . . ?
C5 C1 Si1 C8 -51.12(19) . . . . ?
C2 C1 Si1 C8 131.88(18) . . . . ?
Sc1 C1 Si1 C8 39.74(13) . . . . ?
C5 C1 Si1 C6 68.01(18) . . . . ?
C2 C1 Si1 C6 -108.99(19) . . . . ?
Sc1 C1 Si1 C6 158.87(10) . . . . ?
C24 C25 C26 C27 -40.8(6) . . . . ?
C24 O3 C27 C26 -26.0(7) . . . . ?
Li1 O3 C27 C26 158.7(4) . . . . ?
C25 C26 C27 O3 42.3(7) . . . . ?
C24 C25 C26A C27A 22.6(11) . . . . ?
C24 O3 C27A C26A 41.0(13) . . . . ?
Li1 O3 C27A C26A -158.9(8) . . . . ?
C25 C26A C27A O3 -36.3(12) . . . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.057



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

data_5-prime_mo_gz149_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2410875'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-03 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            'C20.85 H36.55 Cl0.15 N2 Sc Si'
_chemical_formula_weight         393.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   10.0479(14)
_cell_length_b                   26.729(4)
_cell_length_c                   9.0223(13)
_cell_angle_alpha                90
_cell_angle_beta                 110.160(2)
_cell_angle_gamma                90
_cell_volume                     2274.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1710
_cell_measurement_theta_min      2.174
_cell_measurement_theta_max      327

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             853
_exptl_transmission_factor_min   0.6405
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.185
_exptl_absorpt_coefficient_mu    0.400
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.930
_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            13687
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         30.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6833
_reflns_number_gt                5347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_vrf_PLAT041_5-prime_mo_gz149_0ma_a 
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: Disorder between Cl and CH3.
;

_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 between CH3/Cl'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+0.6795P] 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         6833
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 0.39644(15) 0.67505(6) 0.53888(17) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.46567(15) 0.64738(6) 0.44944(17) 0.0171(3) Uani 1 1 d . . . . .
C3 C 0.61166(15) 0.65907(6) 0.50760(17) 0.0183(3) Uani 1 1 d . . . . .
C4 C 0.63574(15) 0.69416(6) 0.63222(18) 0.0192(3) Uani 1 1 d . . . . .
C5 C 0.50491(15) 0.70444(6) 0.65112(17) 0.0183(3) Uani 1 1 d . . . . .
C6 C 0.39711(17) 0.61344(6) 0.31157(19) 0.0246(3) Uani 1 1 d . . . . .
H6A H 0.354132 0.633572 0.216187 0.037 Uiso 1 1 calc R U . . .
H6B H 0.323625 0.593426 0.332147 0.037 Uiso 1 1 calc R U . . .
H6C H 0.468827 0.591174 0.296369 0.037 Uiso 1 1 calc R U . . .
C7 C 0.72086(17) 0.64145(7) 0.4406(2) 0.0263(3) Uani 1 1 d . . . . .
H7A H 0.697880 0.607366 0.399743 0.039 Uiso 1 1 calc R U . . .
H7B H 0.814513 0.641696 0.523571 0.039 Uiso 1 1 calc R U . . .
H7C H 0.721553 0.663767 0.354692 0.039 Uiso 1 1 calc R U . . .
C8 C 0.77500(17) 0.71868(7) 0.7217(2) 0.0290(4) Uani 1 1 d . . . . .
H8A H 0.852860 0.696241 0.724182 0.043 Uiso 1 1 calc R U . . .
H8B H 0.779438 0.725749 0.829896 0.043 Uiso 1 1 calc R U . . .
H8C H 0.783460 0.750042 0.669375 0.043 Uiso 1 1 calc R U . . .
C9 C 0.48501(19) 0.74225(6) 0.7649(2) 0.0283(4) Uani 1 1 d . . . . .
H9A H 0.468021 0.775281 0.714704 0.042 Uiso 1 1 calc R U . . .
H9B H 0.570461 0.743447 0.859374 0.042 Uiso 1 1 calc R U . . .
H9C H 0.403561 0.732684 0.794823 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1455(2) 0.74547(7) 0.5018(3) 0.0375(4) Uani 1 1 d . . . . .
H10A H 0.157548 0.761056 0.408899 0.056 Uiso 1 1 calc R U . . .
H10B H 0.202537 0.763509 0.597039 0.056 Uiso 1 1 calc R U . . .
H10C H 0.045335 0.746793 0.491982 0.056 Uiso 1 1 calc R U . . .
C11 C 0.08726(18) 0.64774(8) 0.3305(2) 0.0360(4) Uani 1 1 d . . . . .
H11A H 0.105971 0.661900 0.239425 0.054 Uiso 1 1 calc R U . . .
H11B H -0.012241 0.653372 0.318755 0.054 Uiso 1 1 calc R U . . .
H11C H 0.106677 0.611722 0.336460 0.054 Uiso 1 1 calc R U . . .
C12 C 0.16916(19) 0.64877(8) 0.6860(2) 0.0349(4) Uani 1 1 d . . . . .
H12A H 0.071257 0.655672 0.678459 0.052 Uiso 1 1 calc R U . . .
H12B H 0.234478 0.662401 0.785234 0.052 Uiso 1 1 calc R U . . .
H12C H 0.183151 0.612546 0.683266 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4270(12) 0.5444(4) 0.6491(15) 0.0273(12) Uani 0.848(3) 1 d . . P A 1
H13A H 0.325726 0.552338 0.616518 0.041 Uiso 0.848(3) 1 calc R U P A 1
H13B H 0.452238 0.520893 0.737815 0.041 Uiso 0.848(3) 1 calc R U P A 1
H13C H 0.447570 0.529284 0.560467 0.041 Uiso 0.848(3) 1 calc R U P A 1
Cl1 Cl 0.4128(17) 0.5408(6) 0.655(2) 0.0273(12) Uani 0.152(3) 1 d . . P A 2
C14 C 0.57045(17) 0.63395(6) 0.97385(18) 0.0233(3) Uani 1 1 d . . . . .
H14A H 0.486002 0.652650 0.972019 0.035 Uiso 1 1 calc R U . . .
H14B H 0.655141 0.654351 1.023917 0.035 Uiso 1 1 calc R U . . .
H14C H 0.577011 0.602947 1.033929 0.035 Uiso 1 1 calc R U . . .
C15 C 0.78468(16) 0.54038(6) 0.69279(19) 0.0222(3) Uani 1 1 d . . . . .
H15 H 0.703225 0.528764 0.610034 0.027 Uiso 1 1 calc R U . . .
C16 C 0.91048(16) 0.51644(6) 0.71538(18) 0.0212(3) Uani 1 1 d . . . . .
H16 H 0.914324 0.489092 0.649715 0.025 Uiso 1 1 calc R U . . .
C18 C 1.01824(16) 0.57330(6) 0.92881(18) 0.0205(3) Uani 1 1 d . . . . .
H18 H 1.097563 0.585922 1.012273 0.025 Uiso 1 1 calc R U . . .
C19 C 0.88727(16) 0.59459(6) 0.89721(18) 0.0210(3) Uani 1 1 d . . . . .
H19 H 0.879428 0.621752 0.961609 0.025 Uiso 1 1 calc R U . . .
C20 C 1.03518(15) 0.53253(6) 0.83708(17) 0.0187(3) Uani 1 1 d . . . . .
C21 C 1.17413(17) 0.46791(6) 0.7667(2) 0.0254(3) Uani 1 1 d . . . . .
H21A H 1.141362 0.477677 0.655241 0.038 Uiso 1 1 calc R U . . .
H21B H 1.115972 0.440177 0.781198 0.038 Uiso 1 1 calc R U . . .
H21C H 1.273460 0.457310 0.799483 0.038 Uiso 1 1 calc R U . . .
C22 C 1.28826(16) 0.52779(7) 0.98792(19) 0.0269(3) Uani 1 1 d . . . . .
H22A H 1.368464 0.506092 0.993496 0.040 Uiso 1 1 calc R U . . .
H22B H 1.272057 0.526788 1.088949 0.040 Uiso 1 1 calc R U . . .
H22C H 1.309422 0.562196 0.965695 0.040 Uiso 1 1 calc R U . . .
Sc1 Sc 0.55480(3) 0.61532(2) 0.72420(3) 0.01666(8) Uani 1 1 d . . . . .
Si1 Si 0.20468(4) 0.67877(2) 0.51586(5) 0.02169(11) Uani 1 1 d . . . . .
N1 N 0.76831(14) 0.57953(5) 0.78042(15) 0.0205(3) Uani 1 1 d . . . . .
N2 N 1.16163(13) 0.51039(5) 0.86243(16) 0.0222(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.439(2) . ?
C1 C5 1.439(2) . ?
C1 Si1 1.8680(15) . ?
C1 Sc1 2.4583(15) . ?
C2 C3 1.412(2) . ?
C2 C6 1.501(2) . ?
C2 Sc1 2.4802(15) . ?
C3 C4 1.420(2) . ?
C3 C7 1.499(2) . ?
C3 Sc1 2.5065(15) . ?
C4 C5 1.410(2) . ?
C4 C8 1.504(2) . ?
C4 Sc1 2.5014(16) . ?
C5 C9 1.502(2) . ?
C5 Sc1 2.4766(15) . ?
C10 Si1 1.870(2) . ?
C11 Si1 1.8753(19) . ?
C12 Si1 1.8716(19) . ?
C13 Sc1 2.258(11) . ?
Cl1 Sc1 2.405(16) . ?
C14 Sc1 2.2588(15) . ?
C15 N1 1.355(2) . ?
C15 C16 1.368(2) . ?
C16 C20 1.419(2) . ?
C18 C19 1.371(2) . ?
C18 C20 1.414(2) . ?
C19 N1 1.354(2) . ?
C20 N2 1.3478(19) . ?
C21 N2 1.458(2) . ?
C22 N2 1.457(2) . ?
Sc1 N1 2.2416(13) . ?

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 C5 106.27(12) . . ?
C2 C1 Si1 130.13(11) . . ?
C5 C1 Si1 123.47(11) . . ?
C2 C1 Sc1 73.90(8) . . ?
C5 C1 Sc1 73.75(8) . . ?
Si1 C1 Sc1 120.74(7) . . ?
C3 C2 C1 108.60(13) . . ?
C3 C2 C6 124.25(13) . . ?
C1 C2 C6 127.09(13) . . ?
C3 C2 Sc1 74.57(8) . . ?
C1 C2 Sc1 72.23(8) . . ?
C6 C2 Sc1 121.59(11) . . ?
C2 C3 C4 108.19(13) . . ?
C2 C3 C7 126.26(14) . . ?
C4 C3 C7 125.33(14) . . ?
C2 C3 Sc1 72.53(8) . . ?
C4 C3 Sc1 73.33(9) . . ?
C7 C3 Sc1 124.26(11) . . ?
C5 C4 C3 108.25(13) . . ?
C5 C4 C8 125.75(14) . . ?
C3 C4 C8 125.90(14) . . ?
C5 C4 Sc1 72.59(9) . . ?
C3 C4 Sc1 73.73(9) . . ?
C8 C4 Sc1 122.54(11) . . ?
C4 C5 C1 108.68(13) . . ?
C4 C5 C9 124.27(14) . . ?
C1 C5 C9 126.96(14) . . ?
C4 C5 Sc1 74.52(9) . . ?
C1 C5 Sc1 72.35(8) . . ?
C9 C5 Sc1 121.84(11) . . ?
N1 C15 C16 124.47(15) . . ?
C15 C16 C20 119.85(14) . . ?
C19 C18 C20 119.93(14) . . ?
N1 C19 C18 124.42(15) . . ?
N2 C20 C18 122.39(14) . . ?
N2 C20 C16 121.85(14) . . ?
C18 C20 C16 115.75(13) . . ?
N1 Sc1 C13 96.4(3) . . ?
N1 Sc1 C14 97.83(5) . . ?
C13 Sc1 C14 108.7(3) . . ?
N1 Sc1 Cl1 98.1(4) . . ?
C14 Sc1 Cl1 105.9(4) . . ?
N1 Sc1 C1 140.87(5) . . ?
C13 Sc1 C1 100.0(3) . . ?
C14 Sc1 C1 109.95(6) . . ?
Cl1 Sc1 C1 100.0(4) . . ?
N1 Sc1 C5 124.11(5) . . ?
C13 Sc1 C5 133.3(3) . . ?
C14 Sc1 C5 89.51(6) . . ?
Cl1 Sc1 C5 132.9(4) . . ?
C1 Sc1 C5 33.90(5) . . ?
N1 Sc1 C2 111.18(5) . . ?
C13 Sc1 C2 91.0(3) . . ?
C14 Sc1 C2 142.90(6) . . ?
Cl1 Sc1 C2 92.8(4) . . ?
C1 Sc1 C2 33.87(5) . . ?
C5 Sc1 C2 55.34(5) . . ?
N1 Sc1 C4 92.25(5) . . ?
C13 Sc1 C4 145.5(3) . . ?
C14 Sc1 C4 103.07(6) . . ?
Cl1 Sc1 C4 147.5(4) . . ?
C1 Sc1 C4 55.62(5) . . ?
C5 Sc1 C4 32.89(5) . . ?
C2 Sc1 C4 54.83(5) . . ?
N1 Sc1 C3 85.29(5) . . ?
C13 Sc1 C3 114.6(3) . . ?
C14 Sc1 C3 135.91(6) . . ?
Cl1 Sc1 C3 117.2(4) . . ?
C1 Sc1 C3 55.58(5) . . ?
C5 Sc1 C3 54.78(5) . . ?
C2 Sc1 C3 32.90(5) . . ?
C4 Sc1 C3 32.93(5) . . ?
C1 Si1 C10 110.49(8) . . ?
C1 Si1 C12 111.53(7) . . ?
C10 Si1 C12 108.54(9) . . ?
C1 Si1 C11 112.55(8) . . ?
C10 Si1 C11 105.87(10) . . ?
C12 Si1 C11 107.62(10) . . ?
C19 N1 C15 115.56(13) . . ?
C19 N1 Sc1 124.65(10) . . ?
C15 N1 Sc1 119.78(10) . . ?
C20 N2 C22 120.75(14) . . ?
C20 N2 C21 120.67(13) . . ?
C22 N2 C21 118.57(13) . . ?

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.065



_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_CpstarScMeCl-THF-2_mo_GZ50_0m
_database_code_depnum_ccdc_archive 'CCDC 2410887'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H52 Cl2 O2 Sc2'
_chemical_formula_weight         605.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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                   11.029(5)
_cell_length_b                   12.453(6)
_cell_length_c                   11.537(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.168(9)
_cell_angle_gamma                90
_cell_volume                     1584.6(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    135
_cell_measurement_theta_min      2.568
_cell_measurement_theta_max      26.56

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   0.5711
_exptl_transmission_factor_max   0.7148
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.621
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.924
_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            24865
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.406
_diffrn_reflns_theta_max         28.728
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4074
_reflns_number_gt                3308
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0478P)²+0.8233P] 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         4074
_refine_ls_number_parameters     170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Sc1 Sc 0.56305(3) 0.35396(3) 0.55135(3) 0.01420(11) Uani 1 1 d . . . . .
Cl1 Cl 0.56607(4) 0.55459(4) 0.60757(4) 0.01861(13) Uani 1 1 d . . . . .
C1 C 0.69047(18) 0.28936(17) 0.38815(17) 0.0198(4) Uani 1 1 d . . . . .
C2 C 0.70070(18) 0.21075(16) 0.47734(17) 0.0189(4) Uani 1 1 d . . . . .
C3 C 0.76087(18) 0.26002(16) 0.57344(17) 0.0182(4) Uani 1 1 d . . . . .
C4 C 0.78728(17) 0.36819(16) 0.54340(17) 0.0180(4) Uani 1 1 d . . . . .
C5 C 0.74461(18) 0.38632(17) 0.42860(17) 0.0195(4) Uani 1 1 d . . . . .
C6 C 0.6389(2) 0.2695(2) 0.26875(18) 0.0296(5) Uani 1 1 d . . . . .
H6A H 0.6139 0.3379 0.2342 0.044 Uiso 1 1 calc R U . . .
H6B H 0.5685 0.2218 0.2746 0.044 Uiso 1 1 calc R U . . .
H6C H 0.7008 0.2359 0.2199 0.044 Uiso 1 1 calc R U . . .
C7 C 0.6663(2) 0.09397(18) 0.4668(2) 0.0296(5) Uani 1 1 d . . . . .
H7A H 0.5922 0.0875 0.4203 0.044 Uiso 1 1 calc R U . . .
H7B H 0.6523 0.0641 0.5441 0.044 Uiso 1 1 calc R U . . .
H7C H 0.7322 0.0545 0.4290 0.044 Uiso 1 1 calc R U . . .
C8 C 0.8007(2) 0.20336(19) 0.68243(18) 0.0249(5) Uani 1 1 d . . . . .
H8A H 0.7486 0.1409 0.6958 0.037 Uiso 1 1 calc R U . . .
H8B H 0.7944 0.2527 0.7483 0.037 Uiso 1 1 calc R U . . .
H8C H 0.8849 0.1797 0.6741 0.037 Uiso 1 1 calc R U . . .
C9 C 0.85808(19) 0.44709(18) 0.6168(2) 0.0253(5) Uani 1 1 d . . . . .
H9A H 0.9399 0.4553 0.5851 0.038 Uiso 1 1 calc R U . . .
H9B H 0.8634 0.4203 0.6965 0.038 Uiso 1 1 calc R U . . .
H9C H 0.8168 0.5168 0.6164 0.038 Uiso 1 1 calc R U . . .
C10 C 0.7603(2) 0.4884(2) 0.3600(2) 0.0287(5) Uani 1 1 d . . . . .
H10A H 0.8356 0.4846 0.3154 0.043 Uiso 1 1 calc R U . . .
H10B H 0.7639 0.5498 0.4131 0.043 Uiso 1 1 calc R U . . .
H10C H 0.6915 0.4973 0.3069 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5129(2) 0.23532(18) 0.80138(18) 0.0241(5) Uani 1 1 d . . . . .
H11A H 0.5446 0.1721 0.7593 0.029 Uiso 1 1 calc R U . . .
H11B H 0.4233 0.2309 0.8035 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5649(2) 0.24023(19) 0.92331(19) 0.0279(5) Uani 1 1 d . . . . .
H12A H 0.6497 0.2143 0.9254 0.033 Uiso 1 1 calc R U . . .
H12B H 0.5156 0.1976 0.9782 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5577(3) 0.35952(19) 0.95044(19) 0.0327(6) Uani 1 1 d . . . . .
H13A H 0.4746 0.3807 0.9733 0.039 Uiso 1 1 calc R U . . .
H13B H 0.6151 0.3797 1.0129 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5933(3) 0.4098(2) 0.83590(19) 0.0348(6) Uani 1 1 d . . . . .
H14A H 0.5538 0.4807 0.8264 0.042 Uiso 1 1 calc R U . . .
H14B H 0.6822 0.4196 0.8320 0.042 Uiso 1 1 calc R U . . .
O1 O 0.55207(13) 0.33520(12) 0.74534(12) 0.0207(3) Uani 1 1 d . . . . .
C15 C 0.41731(17) 0.22405(15) 0.53825(16) 0.0150(4) Uani 1 1 d . . . . .
H15A H 0.4063 0.2035 0.4569 0.022 Uiso 1 1 calc R U . . .
H15B H 0.3407 0.2518 0.5689 0.022 Uiso 1 1 calc R U . . .
H15C H 0.4424 0.1611 0.5833 0.022 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.2540(17) . ?
Sc1 C15 2.285(2) . ?
Sc1 C4 2.481(2) . ?
Sc1 C1 2.487(2) . ?
Sc1 C3 2.488(2) . ?
Sc1 C5 2.489(2) . ?
Sc1 C2 2.494(2) . ?
Sc1 Cl1 2.5815(13) . ?
Sc1 Cl1 2.5829(10) 3_666 ?
Cl1 Sc1 2.5830(10) 3_666 ?
C1 C2 1.425(3) . ?
C1 C5 1.425(3) . ?
C1 C6 1.509(3) . ?
C2 C3 1.429(3) . ?
C2 C7 1.508(3) . ?
C3 C4 1.421(3) . ?
C3 C8 1.506(3) . ?
C4 C5 1.422(3) . ?
C4 C9 1.513(3) . ?
C5 C10 1.508(3) . ?
C11 O1 1.468(3) . ?
C11 C12 1.519(3) . ?
C12 C13 1.520(3) . ?
C13 C14 1.515(3) . ?
C14 O1 1.469(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 C15 87.27(6) . . ?
O1 Sc1 C4 95.77(6) . . ?
C15 Sc1 C4 138.50(7) . . ?
O1 Sc1 C1 138.64(7) . . ?
C15 Sc1 C1 96.88(7) . . ?
C4 Sc1 C1 55.22(7) . . ?
O1 Sc1 C3 84.22(6) . . ?
C15 Sc1 C3 106.87(8) . . ?
C4 Sc1 C3 33.24(7) . . ?
C1 Sc1 C3 55.12(7) . . ?
O1 Sc1 C5 128.87(7) . . ?
C15 Sc1 C5 130.08(7) . . ?
C4 Sc1 C5 33.26(7) . . ?
C1 Sc1 C5 33.29(7) . . ?
C3 Sc1 C5 55.09(7) . . ?
O1 Sc1 C2 107.48(6) . . ?
C15 Sc1 C2 84.25(8) . . ?
C4 Sc1 C2 55.30(7) . . ?
C1 Sc1 C2 33.24(7) . . ?
C3 Sc1 C2 33.33(7) . . ?
C5 Sc1 C2 55.22(7) . . ?
O1 Sc1 Cl1 81.46(4) . . ?
C15 Sc1 Cl1 135.26(5) . . ?
C4 Sc1 Cl1 85.88(5) . . ?
C1 Sc1 Cl1 119.77(5) . . ?
C3 Sc1 Cl1 114.75(5) . . ?
C5 Sc1 Cl1 88.65(5) . . ?
C2 Sc1 Cl1 140.41(5) . . ?
O1 Sc1 Cl1 136.01(5) . 3_666 ?
C15 Sc1 Cl1 83.05(6) . 3_666 ?
C4 Sc1 Cl1 119.32(5) . 3_666 ?
C1 Sc1 Cl1 85.22(6) . 3_666 ?
C3 Sc1 Cl1 139.60(5) . 3_666 ?
C5 Sc1 Cl1 88.14(6) . 3_666 ?
C2 Sc1 Cl1 114.02(6) . 3_666 ?
Cl1 Sc1 Cl1 76.01(3) . 3_666 ?
Sc1 Cl1 Sc1 103.99(3) . 3_666 ?
C2 C1 C5 108.27(18) . . ?
C2 C1 C6 125.1(2) . . ?
C5 C1 C6 126.5(2) . . ?
C2 C1 Sc1 73.69(11) . . ?
C5 C1 Sc1 73.44(11) . . ?
C6 C1 Sc1 122.13(14) . . ?
C1 C2 C3 107.52(18) . . ?
C1 C2 C7 125.80(19) . . ?
C3 C2 C7 126.38(19) . . ?
C1 C2 Sc1 73.08(11) . . ?
C3 C2 Sc1 73.09(11) . . ?
C7 C2 Sc1 124.34(14) . . ?
C4 C3 C2 108.23(18) . . ?
C4 C3 C8 126.03(19) . . ?
C2 C3 C8 125.46(19) . . ?
C4 C3 Sc1 73.12(11) . . ?
C2 C3 Sc1 73.58(11) . . ?
C8 C3 Sc1 124.00(13) . . ?
C3 C4 C5 108.06(18) . . ?
C3 C4 C9 125.79(19) . . ?
C5 C4 C9 125.95(19) . . ?
C3 C4 Sc1 73.64(11) . . ?
C5 C4 Sc1 73.66(11) . . ?
C9 C4 Sc1 122.58(13) . . ?
C4 C5 C1 107.92(18) . . ?
C4 C5 C10 125.8(2) . . ?
C1 C5 C10 126.24(19) . . ?
C4 C5 Sc1 73.08(11) . . ?
C1 C5 Sc1 73.27(11) . . ?
C10 C5 Sc1 121.92(13) . . ?
O1 C11 C12 105.25(17) . . ?
C11 C12 C13 102.14(18) . . ?
C14 C13 C12 102.14(18) . . ?
O1 C14 C13 106.20(19) . . ?
C11 O1 C14 108.27(16) . . ?
C11 O1 Sc1 122.83(12) . . ?
C14 O1 Sc1 128.56(12) . . ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.080



_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_1star_gz44_Mono_a_tw
_database_code_depnum_ccdc_archive 'CCDC 2410878'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H39 Cl3 Li O3 Sc'
_chemical_formula_weight         509.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
Sc Sc 0.2519 0.3716 '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/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                   8.8126(18)
_cell_length_b                   21.449(5)
_cell_length_c                   14.063(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.144(4)
_cell_angle_gamma                90
_cell_volume                     2658.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.388
_cell_measurement_theta_max      28.72

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   0.5724
_exptl_transmission_factor_max   0.7459
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.163
_exptl_absorpt_coefficient_mu    0.598
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.909
_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            14233
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_av_R_equivalents  ?
_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       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.899
_diffrn_reflns_theta_max         29.934
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14233
_reflns_number_gt                10872
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0547P)²] 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         14233
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.015
_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
Sc1 Sc 0.72704(7) 0.61626(2) 0.73316(4) 0.02182(12) Uani 1 1 d . . . . .
Cl1 Cl 0.91614(10) 0.68809(3) 0.79531(5) 0.03223(18) Uani 1 1 d . . . . .
Cl2 Cl 0.73052(11) 0.63903(4) 0.56824(5) 0.0384(2) Uani 1 1 d . . . . .
Cl3 Cl 0.49813(11) 0.66276(4) 0.78319(6) 0.0426(2) Uani 1 1 d . . . . .
O1 O 0.8799(2) 0.81856(10) 0.62776(14) 0.0292(5) Uani 1 1 d . . . . .
O2 O 1.1548(3) 0.80799(9) 0.75529(15) 0.0339(5) Uani 1 1 d . . . . .
O3 O 1.1232(3) 0.71791(10) 0.57911(15) 0.0334(5) Uani 1 1 d . . . . .
C1 C 0.7827(4) 0.53580(12) 0.85187(18) 0.0221(5) Uani 1 1 d . . . . .
C2 C 0.8935(3) 0.52925(11) 0.78093(19) 0.0225(6) Uani 1 1 d . . . . .
C3 C 0.8175(3) 0.51063(12) 0.69599(19) 0.0218(6) Uani 1 1 d . . . . .
C4 C 0.6606(3) 0.50662(12) 0.71443(19) 0.0231(6) Uani 1 1 d . . . . .
C5 C 0.6387(3) 0.52115(13) 0.81228(19) 0.0232(6) Uani 1 1 d . . . . .
C6 C 0.8133(4) 0.55397(15) 0.95427(19) 0.0315(7) Uani 1 1 d . . . . .
H6A H 0.9105 0.5761 0.9583 0.047 Uiso 1 1 calc R U . . .
H6B H 0.8175 0.5164 0.9938 0.047 Uiso 1 1 calc R U . . .
H6C H 0.7318 0.5812 0.9769 0.047 Uiso 1 1 calc R U . . .
C7 C 1.0612(4) 0.53651(14) 0.7956(2) 0.0306(6) Uani 1 1 d . . . . .
H7A H 1.1123 0.5364 0.7338 0.046 Uiso 1 1 calc R U . . .
H7B H 1.0993 0.5019 0.8343 0.046 Uiso 1 1 calc R U . . .
H7C H 1.0816 0.5760 0.8282 0.046 Uiso 1 1 calc R U . . .
C8 C 0.8897(4) 0.49593(15) 0.6025(2) 0.0321(7) Uani 1 1 d . . . . .
H8A H 0.8259 0.5119 0.5509 0.048 Uiso 1 1 calc R U . . .
H8B H 0.9005 0.4507 0.5960 0.048 Uiso 1 1 calc R U . . .
H8C H 0.9900 0.5155 0.5995 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5392(4) 0.48848(16) 0.6439(2) 0.0339(7) Uani 1 1 d . . . . .
H9A H 0.5638 0.5060 0.5814 0.051 Uiso 1 1 calc R U . . .
H9B H 0.4410 0.5047 0.6650 0.051 Uiso 1 1 calc R U . . .
H9C H 0.5340 0.4429 0.6393 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4934(4) 0.51741(15) 0.8649(2) 0.0331(7) Uani 1 1 d . . . . .
H10A H 0.4089 0.5254 0.8211 0.050 Uiso 1 1 calc R U . . .
H10B H 0.4929 0.5486 0.9158 0.050 Uiso 1 1 calc R U . . .
H10C H 0.4824 0.4757 0.8924 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8312(5) 0.81467(19) 0.5304(2) 0.0483(10) Uani 1 1 d . . . . .
H11A H 0.7997 0.7715 0.5149 0.058 Uiso 1 1 calc R U . . .
H11B H 0.9148 0.8268 0.4873 0.058 Uiso 1 1 calc R U . . .
C12 C 0.7014(5) 0.8580(2) 0.5194(2) 0.0505(11) Uani 1 1 d . . . . .
H12A H 0.6299 0.8434 0.4698 0.061 Uiso 1 1 calc R U . . .
H12B H 0.7361 0.9006 0.5034 0.061 Uiso 1 1 calc R U . . .
C13 C 0.6307(5) 0.8561(2) 0.6156(3) 0.0554(11) Uani 1 1 d . . . . .
H13A H 0.5578 0.8211 0.6205 0.066 Uiso 1 1 calc R U . . .
H13B H 0.5772 0.8956 0.6296 0.066 Uiso 1 1 calc R U . . .
C14 C 0.7620(5) 0.84684(17) 0.6818(2) 0.0415(8) Uani 1 1 d . . . . .
H14A H 0.7964 0.8874 0.7078 0.050 Uiso 1 1 calc R U . . .
H14B H 0.7325 0.8196 0.7355 0.050 Uiso 1 1 calc R U . . .
C15 C 1.2141(5) 0.86802(13) 0.7307(2) 0.0384(8) Uani 1 1 d . . . . .
H15A H 1.1320 0.8995 0.7295 0.046 Uiso 1 1 calc R U . . .
H15B H 1.2623 0.8667 0.6672 0.046 Uiso 1 1 calc R U . . .
C16 C 1.3310(4) 0.88412(14) 0.8069(2) 0.0362(8) Uani 1 1 d . . . . .
H16A H 1.4171 0.9078 0.7796 0.043 Uiso 1 1 calc R U . . .
H16B H 1.2849 0.9089 0.8587 0.043 Uiso 1 1 calc R U . . .
C17 C 1.3818(4) 0.82077(14) 0.8422(2) 0.0302(7) Uani 1 1 d . . . . .
H17A H 1.4606 0.8026 0.8005 0.036 Uiso 1 1 calc R U . . .
H17B H 1.4211 0.8231 0.9081 0.036 Uiso 1 1 calc R U . . .
C18 C 1.2361(4) 0.78401(13) 0.83722(18) 0.0255(6) Uani 1 1 d . . . . .
H18A H 1.2577 0.7390 0.8294 0.031 Uiso 1 1 calc R U . . .
H18B H 1.1760 0.7899 0.8959 0.031 Uiso 1 1 calc R U . . .
C19 C 1.2230(4) 0.74888(18) 0.5144(2) 0.0432(8) Uani 1 1 d . . . . .
H19A H 1.3014 0.7738 0.5477 0.052 Uiso 0.364(11) 1 calc R U P A 1
H19B H 1.1675 0.7756 0.4686 0.052 Uiso 0.364(11) 1 calc R U P A 1
H19C H 1.2420 0.7921 0.5359 0.052 Uiso 0.636(11) 1 calc R U P A 2
H19D H 1.1771 0.7504 0.4501 0.052 Uiso 0.636(11) 1 calc R U P A 2
C22 C 1.1687(4) 0.65339(15) 0.5876(3) 0.0393(8) Uani 1 1 d . . . . .
H22A H 1.0896 0.6270 0.5579 0.047 Uiso 0.364(11) 1 calc R U P A 1
H22B H 1.1731 0.6425 0.6560 0.047 Uiso 0.364(11) 1 calc R U P A 1
H22C H 1.0837 0.6248 0.5726 0.047 Uiso 0.636(11) 1 calc R U P A 2
H22D H 1.2075 0.6441 0.6522 0.047 Uiso 0.636(11) 1 calc R U P A 2
Li1 Li 1.0199(6) 0.7586(2) 0.6806(3) 0.0281(11) Uani 1 1 d . . . . .
C20 C 1.2965(12) 0.6841(5) 0.4620(7) 0.035(3) Uani 0.364(11) 1 d . . P A 1
H20A H 1.2267 0.6675 0.4130 0.042 Uiso 0.364(11) 1 calc R U P A 1
H20B H 1.3958 0.6933 0.4323 0.042 Uiso 0.364(11) 1 calc R U P A 1
C21 C 1.314(2) 0.6381(9) 0.5448(10) 0.030(3) Uani 0.364(11) 1 d . . P A 1
H21A H 1.3203 0.5942 0.5234 0.036 Uiso 0.364(11) 1 calc R U P A 1
H21B H 1.4014 0.6482 0.5866 0.036 Uiso 0.364(11) 1 calc R U P A 1
C20A C 1.3627(7) 0.7143(3) 0.5122(5) 0.0408(19) Uani 0.636(11) 1 d . . P A 2
H20C H 1.4266 0.7225 0.5689 0.049 Uiso 0.636(11) 1 calc R U P A 2
H20D H 1.4216 0.7225 0.4537 0.049 Uiso 0.636(11) 1 calc R U P A 2
C21A C 1.2950(13) 0.6488(5) 0.5132(7) 0.038(2) Uani 0.636(11) 1 d . . P A 2
H21C H 1.3719 0.6175 0.5319 0.046 Uiso 0.636(11) 1 calc R U P A 2
H21D H 1.2533 0.6376 0.4500 0.046 Uiso 0.636(11) 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
Sc1 Cl3 2.3593(11) . ?
Sc1 Cl2 2.3705(10) . ?
Sc1 Cl1 2.4306(10) . ?
Sc1 C4 2.437(3) . ?
Sc1 C1 2.450(3) . ?
Sc1 C5 2.451(3) . ?
Sc1 C3 2.458(3) . ?
Sc1 C2 2.466(3) . ?
Cl1 Li1 2.394(5) . ?
O1 C14 1.424(4) . ?
O1 C11 1.436(4) . ?
O1 Li1 1.931(5) . ?
O2 C15 1.432(4) . ?
O2 C18 1.450(3) . ?
O2 Li1 1.906(6) . ?
O3 C19 1.431(4) . ?
O3 C22 1.446(4) . ?
O3 Li1 1.906(5) . ?
C1 C2 1.404(4) . ?
C1 C5 1.420(4) . ?
C1 C6 1.516(4) . ?
C2 C3 1.425(4) . ?
C2 C7 1.500(4) . ?
C3 C4 1.410(4) . ?
C3 C8 1.495(4) . ?
C4 C5 1.425(4) . ?
C4 C9 1.508(4) . ?
C5 C10 1.482(4) . ?
C11 C12 1.482(5) . ?
C12 C13 1.490(5) . ?
C13 C14 1.497(6) . ?
C15 C16 1.525(5) . ?
C16 C17 1.514(4) . ?
C17 C18 1.508(4) . ?
C19 C20A 1.437(7) . ?
C19 C20 1.701(10) . ?
C22 C21 1.456(19) . ?
C22 C21A 1.533(12) . ?
C20 C21 1.533(16) . ?
C20A C21A 1.527(12) . ?

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
Cl3 Sc1 Cl2 102.58(4) . . ?
Cl3 Sc1 Cl1 102.17(4) . . ?
Cl2 Sc1 Cl1 102.16(4) . . ?
Cl3 Sc1 C4 103.58(8) . . ?
Cl2 Sc1 C4 95.55(7) . . ?
Cl1 Sc1 C4 144.56(8) . . ?
Cl3 Sc1 C1 105.34(8) . . ?
Cl2 Sc1 C1 143.98(7) . . ?
Cl1 Sc1 C1 93.76(7) . . ?
C4 Sc1 C1 56.06(9) . . ?
Cl3 Sc1 C5 86.78(8) . . ?
Cl2 Sc1 C5 128.35(7) . . ?
Cl1 Sc1 C5 125.62(7) . . ?
C4 Sc1 C5 33.88(9) . . ?
C1 Sc1 C5 33.67(10) . . ?
Cl3 Sc1 C3 136.97(7) . . ?
Cl2 Sc1 C3 88.68(7) . . ?
Cl1 Sc1 C3 115.99(8) . . ?
C4 Sc1 C3 33.47(10) . . ?
C1 Sc1 C3 55.34(9) . . ?
C5 Sc1 C3 55.47(9) . . ?
Cl3 Sc1 C2 138.34(7) . . ?
Cl2 Sc1 C2 114.42(7) . . ?
Cl1 Sc1 C2 88.57(7) . . ?
C4 Sc1 C2 56.07(10) . . ?
C1 Sc1 C2 33.20(9) . . ?
C5 Sc1 C2 55.66(10) . . ?
C3 Sc1 C2 33.64(9) . . ?
Li1 Cl1 Sc1 114.88(13) . . ?
C14 O1 C11 108.5(3) . . ?
C14 O1 Li1 123.0(2) . . ?
C11 O1 Li1 121.2(2) . . ?
C15 O2 C18 109.3(2) . . ?
C15 O2 Li1 126.4(2) . . ?
C18 O2 Li1 123.2(2) . . ?
C19 O3 C22 109.0(3) . . ?
C19 O3 Li1 124.0(3) . . ?
C22 O3 Li1 120.6(2) . . ?
C2 C1 C5 108.7(2) . . ?
C2 C1 C6 125.3(3) . . ?
C5 C1 C6 125.9(3) . . ?
C2 C1 Sc1 74.02(15) . . ?
C5 C1 Sc1 73.23(15) . . ?
C6 C1 Sc1 120.08(19) . . ?
C1 C2 C3 107.3(2) . . ?
C1 C2 C7 125.3(3) . . ?
C3 C2 C7 127.2(3) . . ?
C1 C2 Sc1 72.78(16) . . ?
C3 C2 Sc1 72.90(15) . . ?
C7 C2 Sc1 122.96(18) . . ?
C4 C3 C2 108.8(2) . . ?
C4 C3 C8 124.6(3) . . ?
C2 C3 C8 126.6(3) . . ?
C4 C3 Sc1 72.45(16) . . ?
C2 C3 Sc1 73.46(15) . . ?
C8 C3 Sc1 121.34(19) . . ?
C3 C4 C5 107.4(3) . . ?
C3 C4 C9 126.1(3) . . ?
C5 C4 C9 126.5(3) . . ?
C3 C4 Sc1 74.08(16) . . ?
C5 C4 Sc1 73.59(16) . . ?
C9 C4 Sc1 119.3(2) . . ?
C1 C5 C4 107.7(3) . . ?
C1 C5 C10 126.1(2) . . ?
C4 C5 C10 126.1(3) . . ?
C1 C5 Sc1 73.10(15) . . ?
C4 C5 Sc1 72.52(15) . . ?
C10 C5 Sc1 123.2(2) . . ?
O1 C11 C12 106.9(3) . . ?
C11 C12 C13 102.2(3) . . ?
C12 C13 C14 104.2(3) . . ?
O1 C14 C13 106.7(3) . . ?
O2 C15 C16 106.2(2) . . ?
C17 C16 C15 103.1(2) . . ?
C18 C17 C16 101.7(3) . . ?
O2 C18 C17 105.7(2) . . ?
O3 C19 C20A 107.6(3) . . ?
O3 C19 C20 97.6(4) . . ?
O3 C22 C21 115.2(8) . . ?
O3 C22 C21A 101.9(4) . . ?
O3 Li1 O2 111.7(3) . . ?
O3 Li1 O1 108.8(2) . . ?
O2 Li1 O1 103.8(2) . . ?
O3 Li1 Cl1 113.5(2) . . ?
O2 Li1 Cl1 102.6(2) . . ?
O1 Li1 Cl1 115.8(3) . . ?
C21 C20 C19 103.6(9) . . ?
C22 C21 C20 94.7(10) . . ?
C19 C20A C21A 98.0(6) . . ?
C20A C21A C22 103.4(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.3(3) . . . . ?
C6 C1 C2 C3 178.9(2) . . . . ?
Sc1 C1 C2 C3 -65.22(18) . . . . ?
C5 C1 C2 C7 -175.9(3) . . . . ?
C6 C1 C2 C7 2.7(4) . . . . ?
Sc1 C1 C2 C7 118.6(3) . . . . ?
C5 C1 C2 Sc1 65.53(19) . . . . ?
C6 C1 C2 Sc1 -115.9(3) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C7 C2 C3 C4 176.9(3) . . . . ?
Sc1 C2 C3 C4 -64.33(19) . . . . ?
C1 C2 C3 C8 -177.8(3) . . . . ?
C7 C2 C3 C8 -1.7(5) . . . . ?
Sc1 C2 C3 C8 117.1(3) . . . . ?
C1 C2 C3 Sc1 65.14(18) . . . . ?
C7 C2 C3 Sc1 -118.8(3) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C8 C3 C4 C5 177.0(3) . . . . ?
Sc1 C3 C4 C5 -66.58(19) . . . . ?
C2 C3 C4 C9 180.0(3) . . . . ?
C8 C3 C4 C9 -1.4(5) . . . . ?
Sc1 C3 C4 C9 115.0(3) . . . . ?
C2 C3 C4 Sc1 64.99(18) . . . . ?
C8 C3 C4 Sc1 -116.4(3) . . . . ?
C2 C1 C5 C4 -1.3(3) . . . . ?
C6 C1 C5 C4 -179.9(3) . . . . ?
Sc1 C1 C5 C4 64.76(19) . . . . ?
C2 C1 C5 C10 174.9(3) . . . . ?
C6 C1 C5 C10 -3.7(5) . . . . ?
Sc1 C1 C5 C10 -119.1(3) . . . . ?
C2 C1 C5 Sc1 -66.05(18) . . . . ?
C6 C1 C5 Sc1 115.3(3) . . . . ?
C3 C4 C5 C1 1.8(3) . . . . ?
C9 C4 C5 C1 -179.8(3) . . . . ?
Sc1 C4 C5 C1 -65.14(19) . . . . ?
C3 C4 C5 C10 -174.4(3) . . . . ?
C9 C4 C5 C10 4.1(5) . . . . ?
Sc1 C4 C5 C10 118.7(3) . . . . ?
C3 C4 C5 Sc1 66.91(19) . . . . ?
C9 C4 C5 Sc1 -114.7(3) . . . . ?
C14 O1 C11 C12 16.9(4) . . . . ?
Li1 O1 C11 C12 167.8(3) . . . . ?
O1 C11 C12 C13 -31.1(5) . . . . ?
C11 C12 C13 C14 33.0(5) . . . . ?
C11 O1 C14 C13 4.5(4) . . . . ?
Li1 O1 C14 C13 -145.7(3) . . . . ?
C12 C13 C14 O1 -23.9(4) . . . . ?
C18 O2 C15 C16 -4.5(4) . . . . ?
Li1 O2 C15 C16 -173.0(3) . . . . ?
O2 C15 C16 C17 25.8(4) . . . . ?
C15 C16 C17 C18 -36.1(3) . . . . ?
C15 O2 C18 C17 -18.9(3) . . . . ?
Li1 O2 C18 C17 150.0(3) . . . . ?
C16 C17 C18 O2 34.2(3) . . . . ?
C22 O3 C19 C20A -23.2(5) . . . . ?
Li1 O3 C19 C20A 128.6(4) . . . . ?
C22 O3 C19 C20 17.3(5) . . . . ?
Li1 O3 C19 C20 169.2(4) . . . . ?
C19 O3 C22 C21 10.4(7) . . . . ?
Li1 O3 C22 C21 -142.6(7) . . . . ?
C19 O3 C22 C21A -5.6(5) . . . . ?
Li1 O3 C22 C21A -158.6(5) . . . . ?
O3 C19 C20 C21 -38.8(10) . . . . ?
O3 C22 C21 C20 -34.7(11) . . . . ?
C19 C20 C21 C22 42.1(11) . . . . ?
O3 C19 C20A C21A 40.7(6) . . . . ?
C19 C20A C21A C22 -43.1(7) . . . . ?
O3 C22 C21A C20A 30.4(7) . . . . ?

_refine_diff_density_max         0.489
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.072



_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_AlMe3Py_mo_GZ234_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2410877'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H14 Al N'
_chemical_formula_weight         151.18

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.483(4)
_cell_length_b                   17.537(8)
_cell_length_c                   7.321(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.351(7)
_cell_angle_gamma                90
_cell_volume                     984.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    257
_cell_measurement_theta_min      3.294
_cell_measurement_theta_max      27.61

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_F_000             328
_exptl_transmission_factor_min   0.4957
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    0.142
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.979
_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            22619
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.323
_diffrn_reflns_theta_max         30.855
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3095
_reflns_number_gt                2108
_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-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.'
_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   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.038(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3095
_refine_ls_number_parameters     96
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1646
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.76011(10) 0.08700(4) 0.91421(13) 0.0302(2) Uani 1 1 d . . . . .
N1 N 0.5577(2) 0.16043(10) 0.8216(4) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.5931(3) 0.23530(12) 0.8522(4) 0.0331(6) Uani 1 1 d . . . . .
H1 H 0.711650 0.250865 0.917973 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4654(3) 0.29042(14) 0.7924(5) 0.0379(6) Uani 1 1 d . . . . .
H2 H 0.494888 0.342868 0.817005 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2933(3) 0.26760(15) 0.6959(4) 0.0375(6) Uani 1 1 d . . . . .
H3 H 0.202147 0.304292 0.652428 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2554(3) 0.19117(16) 0.6634(4) 0.0373(5) Uani 1 1 d . . . . .
H4 H 0.137826 0.174419 0.596822 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3907(3) 0.13904(14) 0.7287(4) 0.0319(5) Uani 1 1 d . . . . .
H5 H 0.363961 0.086257 0.706953 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6515(3) -0.01362(14) 0.8230(4) 0.0398(7) Uani 1 1 d . . . . .
H6A H 0.742724 -0.052560 0.858092 0.060 Uiso 1 1 calc R U . . .
H6B H 0.582134 -0.012839 0.676180 0.060 Uiso 1 1 calc R U . . .
H6C H 0.575774 -0.025519 0.889397 0.060 Uiso 1 1 calc R U . . .
C7 C 0.8686(4) 0.10335(19) 1.2073(5) 0.0451(8) Uani 1 1 d . . . . .
H7A H 0.977925 0.074555 1.268398 0.068 Uiso 1 1 calc R U . . .
H7B H 0.789185 0.085891 1.264124 0.068 Uiso 1 1 calc R U . . .
H7C H 0.892816 0.157783 1.235843 0.068 Uiso 1 1 calc R U . . .
C8 C 0.8966(4) 0.12541(16) 0.7717(5) 0.0416(7) Uani 1 1 d . . . . .
H8A H 1.005573 0.096476 0.815597 0.062 Uiso 1 1 calc R U . . .
H8B H 0.923399 0.179514 0.803363 0.062 Uiso 1 1 calc R U . . .
H8C H 0.828538 0.119260 0.625593 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C7 1.960(3) . ?
Al1 C6 1.970(3) . ?
Al1 C8 1.979(4) . ?
Al1 N1 2.017(2) . ?
N1 C5 1.337(3) . ?
N1 C1 1.344(3) . ?
C1 C2 1.376(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Al1 C6 115.73(14) . . ?
C7 Al1 C8 114.89(15) . . ?
C6 Al1 C8 114.85(14) . . ?
C7 Al1 N1 101.98(12) . . ?
C6 Al1 N1 104.52(10) . . ?
C8 Al1 N1 102.21(11) . . ?
C5 N1 C1 118.14(19) . . ?
C5 N1 Al1 123.80(16) . . ?
C1 N1 Al1 118.05(15) . . ?
N1 C1 C2 122.9(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.4(2) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.2(2) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
Al1 C6 H6A 109.5 . . ?
Al1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Al1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Al1 C7 H7A 109.5 . . ?
Al1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Al1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Al1 C8 H8A 109.5 . . ?
Al1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Al1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_refine_diff_density_max         0.330
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.066



_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_GZ45_0m_klein
_database_code_depnum_ccdc_archive 'CCDC 2410880'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H60 Cl8 Sc4'
_chemical_formula_weight         1004.32

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   24.5153(12)
_cell_length_b                   11.9624(6)
_cell_length_c                   15.9770(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.6870(10)
_cell_angle_gamma                90
_cell_volume                     4588.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.400
_cell_measurement_theta_max      23.68

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   0.6823
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    1.060
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.898
_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            45707
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.902
_diffrn_reflns_theta_max         28.706
_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             5933
_reflns_number_gt                5160
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          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)+(0.0311P)²+6.1293P] 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         5933
_refine_ls_number_parameters     436
_refine_ls_number_restraints     2254
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      0.977
_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
Sc1 Sc 0.79602(2) 0.41110(2) 0.61158(2) 0.02098(7) Uani 1 1 d . . . . .
Sc2 Sc 0.64590(2) 0.31686(2) 0.51262(2) 0.01976(7) Uani 1 1 d . . . . .
Cl2 Cl 0.71334(2) 0.47392(3) 0.49716(2) 0.01990(8) Uani 1 1 d . . . . .
Cl3 Cl 0.71585(2) 0.30245(3) 0.65192(2) 0.02375(9) Uani 1 1 d . . . . .
Cl1 Cl 0.84743(2) 0.22454(3) 0.64146(2) 0.02417(9) Uani 1 1 d . . . . .
Cl4 Cl 0.65463(2) 0.10489(3) 0.51357(2) 0.02086(8) Uani 1 1 d . . . . .
C1_1 C 0.58382(16) 0.4283(4) 0.5769(3) 0.0313(8) Uani 0.525(2) 1 d D U P A 1
C2_1 C 0.5714(2) 0.4561(4) 0.4890(4) 0.0378(11) Uani 0.525(2) 1 d D U P A 1
C3_1 C 0.54758(14) 0.3606(4) 0.4426(2) 0.0354(8) Uani 0.525(2) 1 d D U P A 1
C4_1 C 0.54595(14) 0.2746(3) 0.5023(2) 0.0254(7) Uani 0.525(2) 1 d D U P A 1
C5_1 C 0.5694(2) 0.3152(4) 0.5848(2) 0.0233(8) Uani 0.525(2) 1 d D U P A 1
C6_1 C 0.57264(16) 0.2523(4) 0.6667(2) 0.0382(9) Uani 0.525(2) 1 d D U P A 1
H6A_1 H 0.535830 0.251148 0.681778 0.057 Uiso 0.525(2) 1 calc R U P A 1
H6B_1 H 0.599334 0.289190 0.712310 0.057 Uiso 0.525(2) 1 calc R U P A 1
H6C_1 H 0.584876 0.175555 0.659627 0.057 Uiso 0.525(2) 1 calc R U P A 1
C7_1 C 0.51868(15) 0.1608(3) 0.4829(3) 0.0425(9) Uani 0.525(2) 1 d D U P A 1
H7A_1 H 0.479740 0.164793 0.488967 0.064 Uiso 0.525(2) 1 calc R U P A 1
H7B_1 H 0.538539 0.105340 0.522919 0.064 Uiso 0.525(2) 1 calc R U P A 1
H7C_1 H 0.520166 0.138962 0.424272 0.064 Uiso 0.525(2) 1 calc R U P A 1
C8_1 C 0.52414(16) 0.3564(6) 0.3479(3) 0.0714(18) Uani 0.525(2) 1 d D U P A 1
H8A_1 H 0.547022 0.402697 0.317825 0.107 Uiso 0.525(2) 1 calc R U P A 1
H8B_1 H 0.485851 0.384804 0.336298 0.107 Uiso 0.525(2) 1 calc R U P A 1
H8C_1 H 0.524319 0.279000 0.327848 0.107 Uiso 0.525(2) 1 calc R U P A 1
C9_1 C 0.5777(2) 0.5689(4) 0.4493(5) 0.075(2) Uani 0.525(2) 1 d D U P A 1
H9A_1 H 0.589481 0.558501 0.394736 0.112 Uiso 0.525(2) 1 calc R U P A 1
H9B_1 H 0.605806 0.612933 0.487960 0.112 Uiso 0.525(2) 1 calc R U P A 1
H9C_1 H 0.541969 0.608397 0.439472 0.112 Uiso 0.525(2) 1 calc R U P A 1
C10_1 C 0.60511(18) 0.5063(4) 0.6487(3) 0.0565(12) Uani 0.525(2) 1 d D U P A 1
H10A_1 H 0.629435 0.562097 0.630183 0.085 Uiso 0.525(2) 1 calc R U P A 1
H10B_1 H 0.626221 0.464171 0.697257 0.085 Uiso 0.525(2) 1 calc R U P A 1
H10C_1 H 0.573673 0.544054 0.666051 0.085 Uiso 0.525(2) 1 calc R U P A 1
C1_2 C 0.5583(2) 0.2894(4) 0.5655(4) 0.0340(11) Uani 0.475(2) 1 d D U P A 2
C2_2 C 0.54549(15) 0.3202(4) 0.4782(4) 0.0311(9) Uani 0.475(2) 1 d D U P A 2
C3_2 C 0.5639(2) 0.4322(5) 0.4714(3) 0.0238(9) Uani 0.475(2) 1 d D U P A 2
C4_2 C 0.58703(16) 0.4693(3) 0.5557(3) 0.0230(7) Uani 0.475(2) 1 d D U P A 2
C5_2 C 0.58428(16) 0.3806(4) 0.6134(3) 0.0323(8) Uani 0.475(2) 1 d D U P A 2
C6_2 C 0.5992(2) 0.3864(5) 0.7101(3) 0.0549(14) Uani 0.475(2) 1 d D U P A 2
H6A_2 H 0.618388 0.457002 0.727646 0.082 Uiso 0.475(2) 1 calc R U P A 2
H6B_2 H 0.623611 0.323687 0.732107 0.082 Uiso 0.475(2) 1 calc R U P A 2
H6C_2 H 0.565075 0.382304 0.733165 0.082 Uiso 0.475(2) 1 calc R U P A 2
C7_2 C 0.60573(16) 0.5881(3) 0.5782(3) 0.0342(9) Uani 0.475(2) 1 d D U P A 2
H7A_2 H 0.635397 0.608195 0.548066 0.051 Uiso 0.475(2) 1 calc R U P A 2
H7B_2 H 0.619757 0.593879 0.639982 0.051 Uiso 0.475(2) 1 calc R U P A 2
H7C_2 H 0.574135 0.639024 0.561064 0.051 Uiso 0.475(2) 1 calc R U P A 2
C8_2 C 0.55791(17) 0.5031(4) 0.3934(3) 0.0374(9) Uani 0.475(2) 1 d D U P A 2
H8A_2 H 0.549527 0.455550 0.342485 0.056 Uiso 0.475(2) 1 calc R U P A 2
H8B_2 H 0.592755 0.543592 0.394242 0.056 Uiso 0.475(2) 1 calc R U P A 2
H8C_2 H 0.527544 0.556683 0.392294 0.056 Uiso 0.475(2) 1 calc R U P A 2
C9_2 C 0.51378(17) 0.2512(4) 0.4071(4) 0.0591(15) Uani 0.475(2) 1 d D U P A 2
H9A_2 H 0.473748 0.262480 0.403321 0.089 Uiso 0.475(2) 1 calc R U P A 2
H9B_2 H 0.522917 0.172149 0.418141 0.089 Uiso 0.475(2) 1 calc R U P A 2
H9C_2 H 0.523777 0.273692 0.353208 0.089 Uiso 0.475(2) 1 calc R U P A 2
C10_2 C 0.5447(2) 0.1806(4) 0.6046(5) 0.069(2) Uani 0.475(2) 1 d D U P A 2
H10A_2 H 0.531939 0.125881 0.559184 0.104 Uiso 0.475(2) 1 calc R U P A 2
H10B_2 H 0.515263 0.193175 0.636865 0.104 Uiso 0.475(2) 1 calc R U P A 2
H10C_2 H 0.578082 0.152088 0.643101 0.104 Uiso 0.475(2) 1 calc R U P A 2
C1_3 C 0.87092(15) 0.5288(3) 0.6834(2) 0.0250(7) Uani 0.525(2) 1 d D U P A 1
C2_3 C 0.83107(19) 0.6026(3) 0.6366(2) 0.0248(6) Uani 0.525(2) 1 d D U P A 1
C3_3 C 0.78339(17) 0.5998(3) 0.6730(2) 0.0237(7) Uani 0.525(2) 1 d D U P A 1
C4_3 C 0.7927(3) 0.5223(8) 0.7418(5) 0.0233(10) Uani 0.525(2) 1 d D U P A 1
C5_3 C 0.8475(2) 0.4790(5) 0.7485(4) 0.0247(9) Uani 0.525(2) 1 d D U P A 1
C6_3 C 0.87592(17) 0.4026(3) 0.8175(2) 0.0333(8) Uani 0.525(2) 1 d D U P A 1
H6A_3 H 0.904520 0.359413 0.796854 0.050 Uiso 0.525(2) 1 calc R U P A 1
H6B_3 H 0.848521 0.351443 0.833461 0.050 Uiso 0.525(2) 1 calc R U P A 1
H6C_3 H 0.893384 0.446711 0.867425 0.050 Uiso 0.525(2) 1 calc R U P A 1
C7_3 C 0.75426(17) 0.5033(3) 0.8026(2) 0.0313(8) Uani 0.525(2) 1 d D U P A 1
H7A_3 H 0.753103 0.570574 0.837160 0.047 Uiso 0.525(2) 1 calc R U P A 1
H7B_3 H 0.767814 0.440109 0.840161 0.047 Uiso 0.525(2) 1 calc R U P A 1
H7C_3 H 0.716758 0.486677 0.770144 0.047 Uiso 0.525(2) 1 calc R U P A 1
C8_3 C 0.73311(17) 0.6770(3) 0.6488(2) 0.0371(9) Uani 0.525(2) 1 d D U P A 1
H8A_3 H 0.745793 0.754649 0.648773 0.056 Uiso 0.525(2) 1 calc R U P A 1
H8B_3 H 0.708993 0.668534 0.690422 0.056 Uiso 0.525(2) 1 calc R U P A 1
H8C_3 H 0.712227 0.657258 0.591736 0.056 Uiso 0.525(2) 1 calc R U P A 1
C9_3 C 0.8384(2) 0.6789(3) 0.5640(2) 0.0440(10) Uani 0.525(2) 1 d D U P A 1
H9A_3 H 0.871779 0.656874 0.543299 0.066 Uiso 0.525(2) 1 calc R U P A 1
H9B_3 H 0.842322 0.756284 0.584480 0.066 Uiso 0.525(2) 1 calc R U P A 1
H9C_3 H 0.805695 0.672892 0.517368 0.066 Uiso 0.525(2) 1 calc R U P A 1
C10_3 C 0.92931(15) 0.5136(4) 0.6717(3) 0.0409(9) Uani 0.525(2) 1 d D U P A 1
H10A_3 H 0.930424 0.520707 0.610940 0.061 Uiso 0.525(2) 1 calc R U P A 1
H10B_3 H 0.942641 0.439207 0.692019 0.061 Uiso 0.525(2) 1 calc R U P A 1
H10C_3 H 0.953224 0.570734 0.704376 0.061 Uiso 0.525(2) 1 calc R U P A 1
C1_4 C 0.87811(18) 0.4822(4) 0.7151(3) 0.0351(8) Uani 0.475(2) 1 d D U P A 2
C2_4 C 0.8610(2) 0.5665(4) 0.6554(3) 0.0327(9) Uani 0.475(2) 1 d D U P A 2
C3_4 C 0.8069(2) 0.6009(3) 0.6616(3) 0.0290(9) Uani 0.475(2) 1 d D U P A 2
C4_4 C 0.7904(3) 0.5368(9) 0.7277(6) 0.0272(12) Uani 0.475(2) 1 d D U P A 2
C5_4 C 0.8349(3) 0.4633(6) 0.7589(5) 0.0299(11) Uani 0.475(2) 1 d D U P A 2
C6_4 C 0.8377(4) 0.3798(4) 0.8322(3) 0.072(2) Uani 0.475(2) 1 d D U P A 2
H6A_4 H 0.843592 0.304369 0.811840 0.107 Uiso 0.475(2) 1 calc R U P A 2
H6B_4 H 0.802680 0.381949 0.852787 0.107 Uiso 0.475(2) 1 calc R U P A 2
H6C_4 H 0.868645 0.399639 0.879022 0.107 Uiso 0.475(2) 1 calc R U P A 2
C7_4 C 0.7384(2) 0.5447(5) 0.7628(4) 0.0607(17) Uani 0.475(2) 1 d D U P A 2
H7A_4 H 0.709663 0.584125 0.721843 0.091 Uiso 0.475(2) 1 calc R U P A 2
H7B_4 H 0.746267 0.585915 0.816923 0.091 Uiso 0.475(2) 1 calc R U P A 2
H7C_4 H 0.725322 0.469407 0.772556 0.091 Uiso 0.475(2) 1 calc R U P A 2
C8_4 C 0.7745(3) 0.6946(3) 0.6146(3) 0.0640(19) Uani 0.475(2) 1 d D U P A 2
H8A_4 H 0.781038 0.697361 0.556143 0.096 Uiso 0.475(2) 1 calc R U P A 2
H8B_4 H 0.786327 0.765224 0.643740 0.096 Uiso 0.475(2) 1 calc R U P A 2
H8C_4 H 0.734711 0.682890 0.612947 0.096 Uiso 0.475(2) 1 calc R U P A 2
C9_4 C 0.8960(3) 0.6200(5) 0.5994(4) 0.081(2) Uani 0.475(2) 1 d D U P A 2
H9A_4 H 0.922219 0.564843 0.584981 0.121 Uiso 0.475(2) 1 calc R U P A 2
H9B_4 H 0.916828 0.682843 0.629800 0.121 Uiso 0.475(2) 1 calc R U P A 2
H9C_4 H 0.871893 0.647252 0.546811 0.121 Uiso 0.475(2) 1 calc R U P A 2
C10_4 C 0.9347(2) 0.4268(5) 0.7382(4) 0.079(2) Uani 0.475(2) 1 d D U P A 2
H10A_4 H 0.929981 0.345874 0.742936 0.119 Uiso 0.475(2) 1 calc R U P A 2
H10B_4 H 0.954971 0.456310 0.792964 0.119 Uiso 0.475(2) 1 calc R U P A 2
H10C_4 H 0.955873 0.442459 0.693627 0.119 Uiso 0.475(2) 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
Sc1 C3_4 2.404(4) . ?
Sc1 C4_4 2.414(12) . ?
Sc1 C1_3 2.412(3) . ?
Sc1 C5_4 2.436(8) . ?
Sc1 C5_3 2.433(7) . ?
Sc1 C2_3 2.451(3) . ?
Sc1 C2_4 2.457(4) . ?
Sc1 C1_4 2.482(4) . ?
Sc1 C4_3 2.485(10) . ?
Sc1 C3_3 2.506(4) . ?
Sc1 Cl4 2.5453(5) 7_656 ?
Sc1 Cl3 2.5457(5) . ?
Sc2 C5_1 2.393(5) . ?
Sc2 C1_1 2.405(4) . ?
Sc2 C2_2 2.411(4) . ?
Sc2 C3_2 2.418(6) . ?
Sc2 C2_1 2.443(5) . ?
Sc2 C4_1 2.475(3) . ?
Sc2 C1_2 2.483(5) . ?
Sc2 C3_1 2.499(3) . ?
Sc2 C4_2 2.507(4) . ?
Sc2 Cl3 2.5253(5) . ?
Sc2 C5_2 2.538(4) . ?
Sc2 Cl4 2.5444(5) . ?
C1_1 C2_1 1.415(6) . ?
C1_1 C5_1 1.410(6) . ?
C1_1 C10_1 1.489(6) . ?
C2_1 C3_1 1.421(6) . ?
C2_1 C9_1 1.513(6) . ?
C3_1 C4_1 1.409(5) . ?
C3_1 C8_1 1.507(5) . ?
C4_1 C5_1 1.414(5) . ?
C4_1 C7_1 1.520(5) . ?
C5_1 C6_1 1.497(5) . ?
C1_2 C2_2 1.415(7) . ?
C1_2 C5_2 1.409(6) . ?
C1_2 C10_2 1.510(6) . ?
C2_2 C3_2 1.425(6) . ?
C2_2 C9_2 1.488(6) . ?
C3_2 C4_2 1.423(6) . ?
C3_2 C8_2 1.489(6) . ?
C4_2 C5_2 1.417(5) . ?
C4_2 C7_2 1.513(5) . ?
C5_2 C6_2 1.516(6) . ?
C1_3 C2_3 1.414(5) . ?
C1_3 C5_3 1.417(6) . ?
C1_3 C10_3 1.492(5) . ?
C2_3 C3_3 1.408(5) . ?
C2_3 C9_3 1.513(5) . ?
C3_3 C4_3 1.421(5) . ?
C3_3 C8_3 1.526(5) . ?
C4_3 C5_3 1.423(7) . ?
C4_3 C7_3 1.502(6) . ?
C5_3 C6_3 1.491(5) . ?
C1_4 C2_4 1.394(6) . ?
C1_4 C5_4 1.400(6) . ?
C1_4 C10_4 1.514(6) . ?
C2_4 C3_4 1.412(6) . ?
C2_4 C9_4 1.503(6) . ?
C3_4 C4_4 1.429(7) . ?
C3_4 C8_4 1.486(6) . ?
C4_4 C5_4 1.412(7) . ?
C4_4 C7_4 1.494(7) . ?
C5_4 C6_4 1.531(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
C3_4 Sc1 C4_4 34.49(19) . . ?
C3_4 Sc1 C5_4 56.01(18) . . ?
C4_4 Sc1 C5_4 33.85(18) . . ?
C1_3 Sc1 C5_3 34.01(13) . . ?
C1_3 Sc1 C2_3 33.78(12) . . ?
C5_3 Sc1 C2_3 56.00(14) . . ?
C3_4 Sc1 C2_4 33.75(15) . . ?
C4_4 Sc1 C2_4 56.2(2) . . ?
C5_4 Sc1 C2_4 54.95(18) . . ?
C3_4 Sc1 C1_4 55.57(15) . . ?
C4_4 Sc1 C1_4 55.9(2) . . ?
C5_4 Sc1 C1_4 33.06(16) . . ?
C2_4 Sc1 C1_4 32.78(14) . . ?
C1_3 Sc1 C4_3 55.9(2) . . ?
C5_3 Sc1 C4_3 33.63(18) . . ?
C2_3 Sc1 C4_3 55.46(19) . . ?
C1_3 Sc1 C3_3 55.26(13) . . ?
C5_3 Sc1 C3_3 55.24(15) . . ?
C2_3 Sc1 C3_3 32.98(12) . . ?
C4_3 Sc1 C3_3 33.08(13) . . ?
C3_4 Sc1 Cl4 107.09(14) . 7_656 ?
C4_4 Sc1 Cl4 139.6(2) . 7_656 ?
C1_3 Sc1 Cl4 88.87(9) . 7_656 ?
C5_4 Sc1 Cl4 128.53(13) . 7_656 ?
C5_3 Sc1 Cl4 119.25(12) . 7_656 ?
C2_3 Sc1 Cl4 89.50(9) . 7_656 ?
C2_4 Sc1 Cl4 84.07(10) . 7_656 ?
C1_4 Sc1 Cl4 95.68(11) . 7_656 ?
C4_3 Sc1 Cl4 143.06(19) . 7_656 ?
C3_3 Sc1 Cl4 119.44(9) . 7_656 ?
C3_4 Sc1 Cl3 115.93(14) . . ?
C4_4 Sc1 Cl3 87.5(2) . . ?
C1_3 Sc1 Cl3 136.89(9) . . ?
C5_4 Sc1 Cl3 93.31(14) . . ?
C5_3 Sc1 Cl3 103.27(12) . . ?
C2_3 Sc1 Cl3 134.36(10) . . ?
C2_4 Sc1 Cl3 143.49(10) . . ?
C1_4 Sc1 Cl3 124.71(12) . . ?
C4_3 Sc1 Cl3 84.48(19) . . ?
C3_3 Sc1 Cl3 101.41(10) . . ?
Cl4 Sc1 Cl3 132.435(16) 7_656 . ?
C5_1 Sc2 C1_1 34.19(14) . . ?
C2_2 Sc2 C3_2 34.31(15) . . ?
C5_1 Sc2 C2_1 56.33(16) . . ?
C1_1 Sc2 C2_1 33.92(15) . . ?
C5_1 Sc2 C4_1 33.71(12) . . ?
C1_1 Sc2 C4_1 55.80(13) . . ?
C2_1 Sc2 C4_1 55.25(15) . . ?
C2_2 Sc2 C1_2 33.58(17) . . ?
C3_2 Sc2 C1_2 55.90(17) . . ?
C5_1 Sc2 C3_1 55.81(13) . . ?
C1_1 Sc2 C3_1 55.83(14) . . ?
C2_1 Sc2 C3_1 33.40(15) . . ?
C4_1 Sc2 C3_1 32.91(11) . . ?
C2_2 Sc2 C4_2 55.44(13) . . ?
C3_2 Sc2 C4_2 33.52(14) . . ?
C1_2 Sc2 C4_2 54.37(15) . . ?
C5_1 Sc2 Cl3 91.91(10) . . ?
C1_1 Sc2 Cl3 92.11(11) . . ?
C2_2 Sc2 Cl3 132.98(14) . . ?
C3_2 Sc2 Cl3 131.13(12) . . ?
C2_1 Sc2 Cl3 122.35(15) . . ?
C4_1 Sc2 Cl3 122.10(9) . . ?
C1_2 Sc2 Cl3 99.83(15) . . ?
C3_1 Sc2 Cl3 146.10(9) . . ?
C4_2 Sc2 Cl3 97.67(10) . . ?
C2_2 Sc2 C5_2 55.14(15) . . ?
C3_2 Sc2 C5_2 55.40(16) . . ?
C1_2 Sc2 C5_2 32.56(15) . . ?
C4_2 Sc2 C5_2 32.61(12) . . ?
Cl3 Sc2 C5_2 81.17(10) . . ?
C5_1 Sc2 Cl4 93.56(12) . . ?
C1_1 Sc2 Cl4 127.56(11) . . ?
C2_2 Sc2 Cl4 95.66(11) . . ?
C3_2 Sc2 Cl4 129.40(13) . . ?
C2_1 Sc2 Cl4 137.68(13) . . ?
C4_1 Sc2 Cl4 82.97(9) . . ?
C1_2 Sc2 Cl4 86.76(12) . . ?
C3_1 Sc2 Cl4 106.49(12) . . ?
C4_2 Sc2 Cl4 140.87(10) . . ?
Cl3 Sc2 Cl4 83.425(15) . . ?
C5_2 Sc2 Cl4 110.83(11) . . ?
Sc2 Cl2 Sc1 98.641(15) . . ?
Sc2 Cl3 Sc1 99.398(15) . . ?
Sc2 Cl1 Sc1 96.592(15) 7_656 . ?
Sc2 Cl4 Sc1 97.062(15) . 7_656 ?
C2_1 C1_1 C5_1 107.8(4) . . ?
C2_1 C1_1 C10_1 126.1(5) . . ?
C5_1 C1_1 C10_1 126.0(5) . . ?
C2_1 C1_1 Sc2 74.5(3) . . ?
C5_1 C1_1 Sc2 72.5(3) . . ?
C10_1 C1_1 Sc2 121.6(3) . . ?
C1_1 C2_1 C3_1 108.2(4) . . ?
C1_1 C2_1 C9_1 127.3(6) . . ?
C3_1 C2_1 C9_1 124.3(5) . . ?
C1_1 C2_1 Sc2 71.5(2) . . ?
C3_1 C2_1 Sc2 75.4(3) . . ?
C9_1 C2_1 Sc2 122.4(3) . . ?
C4_1 C3_1 C2_1 107.4(4) . . ?
C4_1 C3_1 C8_1 126.7(5) . . ?
C2_1 C3_1 C8_1 125.7(5) . . ?
C4_1 C3_1 Sc2 72.6(2) . . ?
C2_1 C3_1 Sc2 71.2(3) . . ?
C8_1 C3_1 Sc2 125.4(2) . . ?
C3_1 C4_1 C5_1 108.5(4) . . ?
C3_1 C4_1 C7_1 126.0(4) . . ?
C5_1 C4_1 C7_1 125.2(4) . . ?
C3_1 C4_1 Sc2 74.5(2) . . ?
C5_1 C4_1 Sc2 70.0(2) . . ?
C7_1 C4_1 Sc2 125.8(2) . . ?
C1_1 C5_1 C4_1 108.0(4) . . ?
C1_1 C5_1 C6_1 126.1(4) . . ?
C4_1 C5_1 C6_1 125.6(4) . . ?
C1_1 C5_1 Sc2 73.4(2) . . ?
C4_1 C5_1 Sc2 76.3(2) . . ?
C6_1 C5_1 Sc2 121.1(3) . . ?
C2_2 C1_2 C5_2 108.6(4) . . ?
C2_2 C1_2 C10_2 127.5(6) . . ?
C5_2 C1_2 C10_2 123.8(6) . . ?
C2_2 C1_2 Sc2 70.4(3) . . ?
C5_2 C1_2 Sc2 75.8(3) . . ?
C10_2 C1_2 Sc2 122.3(3) . . ?
C1_2 C2_2 C3_2 108.0(4) . . ?
C1_2 C2_2 C9_2 125.7(5) . . ?
C3_2 C2_2 C9_2 126.0(5) . . ?
C1_2 C2_2 Sc2 76.0(3) . . ?
C3_2 C2_2 Sc2 73.1(3) . . ?
C9_2 C2_2 Sc2 121.1(3) . . ?
C2_2 C3_2 C4_2 107.0(4) . . ?
C2_2 C3_2 C8_2 128.3(5) . . ?
C4_2 C3_2 C8_2 124.5(5) . . ?
C2_2 C3_2 Sc2 72.6(3) . . ?
C4_2 C3_2 Sc2 76.7(3) . . ?
C8_2 C3_2 Sc2 119.2(4) . . ?
C5_2 C4_2 C3_2 108.6(4) . . ?
C5_2 C4_2 C7_2 127.0(4) . . ?
C3_2 C4_2 C7_2 124.1(4) . . ?
C5_2 C4_2 Sc2 74.9(2) . . ?
C3_2 C4_2 Sc2 69.8(3) . . ?
C7_2 C4_2 Sc2 125.8(3) . . ?
C1_2 C5_2 C4_2 107.6(4) . . ?
C1_2 C5_2 C6_2 125.3(5) . . ?
C4_2 C5_2 C6_2 126.5(5) . . ?
C1_2 C5_2 Sc2 71.6(3) . . ?
C4_2 C5_2 Sc2 72.5(2) . . ?
C6_2 C5_2 Sc2 127.6(3) . . ?
C2_3 C1_3 C5_3 108.2(3) . . ?
C2_3 C1_3 C10_3 126.0(4) . . ?
C5_3 C1_3 C10_3 125.6(4) . . ?
C2_3 C1_3 Sc1 74.64(19) . . ?
C5_3 C1_3 Sc1 73.8(3) . . ?
C10_3 C1_3 Sc1 121.8(2) . . ?
C3_3 C2_3 C1_3 108.0(3) . . ?
C3_3 C2_3 C9_3 124.6(4) . . ?
C1_3 C2_3 C9_3 127.3(4) . . ?
C3_3 C2_3 Sc1 75.6(2) . . ?
C1_3 C2_3 Sc1 71.58(19) . . ?
C9_3 C2_3 Sc1 122.1(2) . . ?
C2_3 C3_3 C4_3 108.6(4) . . ?
C2_3 C3_3 C8_3 125.2(4) . . ?
C4_3 C3_3 C8_3 125.9(4) . . ?
C2_3 C3_3 Sc1 71.4(2) . . ?
C4_3 C3_3 Sc1 72.6(4) . . ?
C8_3 C3_3 Sc1 127.1(2) . . ?
C3_3 C4_3 C5_3 107.3(5) . . ?
C3_3 C4_3 C7_3 125.1(5) . . ?
C5_3 C4_3 C7_3 127.1(4) . . ?
C3_3 C4_3 Sc1 74.3(4) . . ?
C5_3 C4_3 Sc1 71.2(5) . . ?
C7_3 C4_3 Sc1 126.3(6) . . ?
C1_3 C5_3 C4_3 107.9(4) . . ?
C1_3 C5_3 C6_3 127.1(4) . . ?
C4_3 C5_3 C6_3 124.8(4) . . ?
C1_3 C5_3 Sc1 72.2(3) . . ?
C4_3 C5_3 Sc1 75.2(5) . . ?
C6_3 C5_3 Sc1 122.6(4) . . ?
C2_4 C1_4 C5_4 107.8(4) . . ?
C2_4 C1_4 C10_4 128.1(5) . . ?
C5_4 C1_4 C10_4 123.8(5) . . ?
C2_4 C1_4 Sc1 72.6(2) . . ?
C5_4 C1_4 Sc1 71.6(4) . . ?
C10_4 C1_4 Sc1 126.3(3) . . ?
C1_4 C2_4 C3_4 108.6(4) . . ?
C1_4 C2_4 C9_4 126.0(6) . . ?
C3_4 C2_4 C9_4 125.2(6) . . ?
C1_4 C2_4 Sc1 74.6(2) . . ?
C3_4 C2_4 Sc1 71.1(2) . . ?
C9_4 C2_4 Sc1 124.6(3) . . ?
C2_4 C3_4 C4_4 107.9(4) . . ?
C2_4 C3_4 C8_4 126.7(5) . . ?
C4_4 C3_4 C8_4 125.2(6) . . ?
C2_4 C3_4 Sc1 75.2(2) . . ?
C4_4 C3_4 Sc1 73.1(5) . . ?
C8_4 C3_4 Sc1 122.1(3) . . ?
C5_4 C4_4 C3_4 106.3(5) . . ?
C5_4 C4_4 C7_4 124.4(6) . . ?
C3_4 C4_4 C7_4 129.3(6) . . ?
C5_4 C4_4 Sc1 73.9(6) . . ?
C3_4 C4_4 Sc1 72.4(5) . . ?
C7_4 C4_4 Sc1 120.9(7) . . ?
C1_4 C5_4 C4_4 109.4(5) . . ?
C1_4 C5_4 C6_4 124.5(5) . . ?
C4_4 C5_4 C6_4 126.0(6) . . ?
C1_4 C5_4 Sc1 75.3(3) . . ?
C4_4 C5_4 Sc1 72.2(6) . . ?
C6_4 C5_4 Sc1 121.3(5) . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.060



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

data_8-prime_GZ182a
_database_code_depnum_ccdc_archive 'CCDC 2410886'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H41 Al2 Sc Si'
_chemical_formula_weight         396.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   15.2876(4)
_cell_length_b                   15.4052(4)
_cell_length_c                   10.2560(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.8500(10)
_cell_angle_gamma                90
_cell_volume                     2409.92(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9715
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.45

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.330
_exptl_absorpt_coefficient_mu    0.427
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7245
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61482
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.963
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5508
_reflns_number_gt                5197
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+3.0405P] 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         5508
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.170
_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 0.25066(11) 0.41628(11) 0.35864(18) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.33267(11) 0.42818(11) 0.29907(18) 0.0153(3) Uani 1 1 d . . . . .
C3 C 0.31543(12) 0.45068(11) 0.16620(18) 0.0169(3) Uani 1 1 d . . . . .
C4 C 0.22278(12) 0.45228(11) 0.13969(18) 0.0184(4) Uani 1 1 d . . . . .
C5 C 0.18302(12) 0.43060(12) 0.25572(19) 0.0192(4) Uani 1 1 d . . . . .
C6 C 0.12583(18) 0.3600(2) 0.5735(3) 0.0492(7) Uani 1 1 d . . . . .
H6A H 0.125305 0.336550 0.662251 0.074 Uiso 1 1 calc R U . . .
H6B H 0.095028 0.319931 0.511921 0.074 Uiso 1 1 calc R U . . .
H6C H 0.096406 0.416510 0.569495 0.074 Uiso 1 1 calc R U . . .
C7 C 0.29533(15) 0.44665(14) 0.6558(2) 0.0279(4) Uani 1 1 d . . . . .
H7A H 0.264276 0.502327 0.654729 0.042 Uiso 1 1 calc R U . . .
H7B H 0.356561 0.456310 0.636887 0.042 Uiso 1 1 calc R U . . .
H7C H 0.293170 0.419829 0.742155 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2956(2) 0.26423(15) 0.5384(3) 0.0425(6) Uani 1 1 d . . . . .
H8A H 0.358121 0.270574 0.524912 0.064 Uiso 1 1 calc R U . . .
H8B H 0.268227 0.226322 0.470568 0.064 Uiso 1 1 calc R U . . .
H8C H 0.288607 0.238662 0.624548 0.064 Uiso 1 1 calc R U . . .
C9 C 0.42300(12) 0.41163(13) 0.3623(2) 0.0217(4) Uani 1 1 d . . . . .
H9A H 0.441359 0.352468 0.342086 0.032 Uiso 1 1 calc R U . . .
H9B H 0.421925 0.418409 0.457197 0.032 Uiso 1 1 calc R U . . .
H9C H 0.464436 0.453270 0.328753 0.032 Uiso 1 1 calc R U . . .
C10 C 0.38196(13) 0.46201(13) 0.06585(19) 0.0230(4) Uani 1 1 d . . . . .
H10A H 0.440529 0.467900 0.109984 0.034 Uiso 1 1 calc R U . . .
H10B H 0.367997 0.514253 0.014046 0.034 Uiso 1 1 calc R U . . .
H10C H 0.380685 0.411243 0.008160 0.034 Uiso 1 1 calc R U . . .
C11 C 0.17701(14) 0.46648(14) 0.0070(2) 0.0276(4) Uani 1 1 d . . . . .
H11A H 0.162934 0.410219 -0.033839 0.041 Uiso 1 1 calc R U . . .
H11B H 0.215468 0.499222 -0.047842 0.041 Uiso 1 1 calc R U . . .
H11C H 0.122810 0.499235 0.016082 0.041 Uiso 1 1 calc R U . . .
C12 C 0.08561(13) 0.41777(15) 0.2619(2) 0.0312(5) Uani 1 1 d . . . . .
H12A H 0.054380 0.452569 0.193691 0.047 Uiso 1 1 calc R U . . .
H12B H 0.067913 0.436108 0.347793 0.047 Uiso 1 1 calc R U . . .
H12C H 0.071240 0.356296 0.248367 0.047 Uiso 1 1 calc R U . . .
C13 C 0.26204(11) 0.67460(11) 0.16034(17) 0.0143(3) Uani 1 1 d . . . . .
H13A H 0.2630(16) 0.7241(17) 0.100(3) 0.033(7) Uiso 1 1 d . . . . .
H13B H 0.2641(17) 0.6209(18) 0.108(3) 0.037(7) Uiso 1 1 d . . . . .
C14 C 0.13792(14) 0.62767(14) 0.3989(2) 0.0224(4) Uani 1 1 d . . . . .
H14A H 0.134(2) 0.570(2) 0.418(3) 0.056(9) Uiso 1 1 d . . . . .
H14B H 0.170(3) 0.653(3) 0.471(4) 0.082(12) Uiso 1 1 d . . . . .
H14C H 0.081(2) 0.647(2) 0.407(3) 0.069(10) Uiso 1 1 d . . . . .
C15 C 0.03569(12) 0.66951(14) 0.1161(2) 0.0262(4) Uani 1 1 d . . . . .
H15A H -0.017450 0.688401 0.156419 0.039 Uiso 1 1 calc R U . . .
H15B H 0.035110 0.606181 0.107041 0.039 Uiso 1 1 calc R U . . .
H15C H 0.037683 0.696274 0.029707 0.039 Uiso 1 1 calc R U . . .
C16 C 0.14271(13) 0.82721(13) 0.2840(2) 0.0261(4) Uani 1 1 d . . . . .
H16A H 0.164684 0.863484 0.214835 0.039 Uiso 1 1 calc R U . . .
H16B H 0.181492 0.832988 0.363571 0.039 Uiso 1 1 calc R U . . .
H16C H 0.083424 0.845946 0.301826 0.039 Uiso 1 1 calc R U . . .
C17 C 0.37240(13) 0.62912(13) 0.43536(19) 0.0197(4) Uani 1 1 d . . . . .
H17A H 0.420(2) 0.661(2) 0.472(3) 0.054(9) Uiso 1 1 d . . . . .
H17B H 0.386(2) 0.572(2) 0.445(3) 0.051(9) Uiso 1 1 d . . . . .
H17C H 0.332(2) 0.642(2) 0.496(3) 0.060(10) Uiso 1 1 d . . . . .
C18 C 0.48827(12) 0.66961(13) 0.1851(2) 0.0244(4) Uani 1 1 d . . . . .
H18A H 0.489629 0.695110 0.097696 0.037 Uiso 1 1 calc R U . . .
H18B H 0.489560 0.606171 0.178319 0.037 Uiso 1 1 calc R U . . .
H18C H 0.539378 0.689502 0.239799 0.037 Uiso 1 1 calc R U . . .
C19 C 0.38015(13) 0.82749(12) 0.32370(18) 0.0205(4) Uani 1 1 d . . . . .
H19A H 0.437802 0.841887 0.365697 0.031 Uiso 1 1 calc R U . . .
H19B H 0.335189 0.835327 0.386430 0.031 Uiso 1 1 calc R U . . .
H19C H 0.367552 0.865770 0.248459 0.031 Uiso 1 1 calc R U . . .
Al1 Al 0.13975(3) 0.70505(4) 0.22730(5) 0.01663(12) Uani 1 1 d . . . . .
Al2 Al 0.37999(3) 0.70595(3) 0.26449(5) 0.01500(12) Uani 1 1 d . . . . .
Sc1 Sc 0.25874(2) 0.56938(2) 0.30110(3) 0.01228(9) Uani 1 1 d . . . . .
Si1 Si 0.24182(4) 0.37312(3) 0.52899(5) 0.02236(13) 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 1.443(2) . ?
C1 C5 1.444(3) . ?
C1 Si1 1.8826(19) . ?
C1 Sc1 2.4363(18) . ?
C2 C3 1.414(3) . ?
C2 C9 1.507(2) . ?
C2 Sc1 2.4520(17) . ?
C3 C4 1.424(3) . ?
C3 C10 1.505(3) . ?
C3 Sc1 2.4839(17) . ?
C4 C5 1.412(3) . ?
C4 C11 1.504(3) . ?
C4 Sc1 2.4847(18) . ?
C5 C12 1.508(3) . ?
C5 Sc1 2.4606(18) . ?
C6 Si1 1.871(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si1 1.871(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si1 1.868(2) . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Al1 2.0879(18) . ?
C13 Al2 2.0898(18) . ?
C13 Sc1 2.1735(18) . ?
C13 H13A 0.98(3) . ?
C13 H13B 0.99(3) . ?
C14 Al1 2.128(2) . ?
C14 Sc1 2.340(2) . ?
C14 H14A 0.92(3) . ?
C14 H14B 0.94(4) . ?
C14 H14C 0.93(4) . ?
C15 Al1 1.971(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Al1 1.969(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Al2 2.124(2) . ?
C17 Sc1 2.3327(19) . ?
C17 H17A 0.93(3) . ?
C17 H17B 0.91(3) . ?
C17 H17C 0.92(3) . ?
C18 Al2 1.9743(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Al2 1.9683(19) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Al1 Sc1 2.8399(6) . ?
Al2 Sc1 2.8456(6) . ?
Sc1 H13B 2.14(3) . ?
Sc1 H14A 2.32(3) . ?
Sc1 H17B 2.36(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 105.72(16) . . ?
C2 C1 Si1 123.81(13) . . ?
C5 C1 Si1 129.78(14) . . ?
C2 C1 Sc1 73.43(10) . . ?
C5 C1 Sc1 73.77(10) . . ?
Si1 C1 Sc1 125.08(9) . . ?
C3 C2 C1 109.16(15) . . ?
C3 C2 C9 124.22(16) . . ?
C1 C2 C9 126.39(16) . . ?
C3 C2 Sc1 74.60(10) . . ?
C1 C2 Sc1 72.24(10) . . ?
C9 C2 Sc1 123.77(12) . . ?
C2 C3 C4 107.87(16) . . ?
C2 C3 C10 126.64(17) . . ?
C4 C3 C10 125.21(17) . . ?
C2 C3 Sc1 72.12(10) . . ?
C4 C3 Sc1 73.37(10) . . ?
C10 C3 Sc1 124.94(12) . . ?
C5 C4 C3 108.29(16) . . ?
C5 C4 C11 126.63(18) . . ?
C3 C4 C11 124.85(18) . . ?
C5 C4 Sc1 72.47(10) . . ?
C3 C4 Sc1 73.31(10) . . ?
C11 C4 Sc1 124.48(13) . . ?
C4 C5 C1 108.94(16) . . ?
C4 C5 C12 123.29(18) . . ?
C1 C5 C12 127.57(18) . . ?
C4 C5 Sc1 74.35(10) . . ?
C1 C5 Sc1 71.93(10) . . ?
C12 C5 Sc1 124.00(13) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Al1 C13 Al2 122.75(9) . . ?
Al1 C13 Sc1 83.56(6) . . ?
Al2 C13 Sc1 83.72(6) . . ?
Al1 C13 H13A 94.8(15) . . ?
Al2 C13 H13A 95.4(15) . . ?
Sc1 C13 H13A 177.3(15) . . ?
Al1 C13 H13B 115.4(15) . . ?
Al2 C13 H13B 114.5(15) . . ?
Sc1 C13 H13B 75.1(16) . . ?
H13A C13 H13B 108(2) . . ?
Al1 C14 Sc1 78.79(7) . . ?
Al1 C14 H14A 137(2) . . ?
Sc1 C14 H14A 78(2) . . ?
Al1 C14 H14B 112(2) . . ?
Sc1 C14 H14B 97(2) . . ?
H14A C14 H14B 106(3) . . ?
Al1 C14 H14C 88(2) . . ?
Sc1 C14 H14C 159(2) . . ?
H14A C14 H14C 102(3) . . ?
H14B C14 H14C 103(3) . . ?
Al1 C15 H15A 109.5 . . ?
Al1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Al1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Al1 C16 H16A 109.5 . . ?
Al1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Al1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Al2 C17 Sc1 79.20(6) . . ?
Al2 C17 H17A 87.8(19) . . ?
Sc1 C17 H17A 167.0(19) . . ?
Al2 C17 H17B 127(2) . . ?
Sc1 C17 H17B 80.7(19) . . ?
H17A C17 H17B 107(3) . . ?
Al2 C17 H17C 121(2) . . ?
Sc1 C17 H17C 89(2) . . ?
H17A C17 H17C 99(3) . . ?
H17B C17 H17C 107(3) . . ?
Al2 C18 H18A 109.5 . . ?
Al2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Al2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Al2 C19 H19A 109.5 . . ?
Al2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Al2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 Al1 C15 115.97(9) . . ?
C16 Al1 C13 107.97(8) . . ?
C15 Al1 C13 116.94(8) . . ?
C16 Al1 C14 107.00(9) . . ?
C15 Al1 C14 105.54(9) . . ?
C13 Al1 C14 102.01(7) . . ?
C16 Al1 Sc1 128.53(6) . . ?
C15 Al1 Sc1 115.29(7) . . ?
C13 Al1 Sc1 49.51(5) . . ?
C14 Al1 Sc1 53.91(5) . . ?
C19 Al2 C18 114.41(8) . . ?
C19 Al2 C13 111.14(8) . . ?
C18 Al2 C13 116.24(8) . . ?
C19 Al2 C17 105.93(8) . . ?
C18 Al2 C17 106.02(9) . . ?
C13 Al2 C17 101.53(7) . . ?
C19 Al2 Sc1 130.54(6) . . ?
C18 Al2 Sc1 114.61(6) . . ?
C13 Al2 Sc1 49.40(5) . . ?
C17 Al2 Sc1 53.63(5) . . ?
C13 Sc1 C17 92.76(7) . . ?
C13 Sc1 C14 93.03(7) . . ?
C17 Sc1 C14 100.00(8) . . ?
C13 Sc1 C1 152.46(6) . . ?
C17 Sc1 C1 106.67(6) . . ?
C14 Sc1 C1 102.32(7) . . ?
C13 Sc1 C2 128.66(6) . . ?
C17 Sc1 C2 91.69(7) . . ?
C14 Sc1 C2 136.20(7) . . ?
C1 Sc1 C2 34.33(6) . . ?
C13 Sc1 C5 123.64(7) . . ?
C17 Sc1 C5 140.97(7) . . ?
C14 Sc1 C5 92.28(7) . . ?
C1 Sc1 C5 34.30(6) . . ?
C2 Sc1 C5 55.87(6) . . ?
C13 Sc1 C3 98.89(6) . . ?
C17 Sc1 C3 110.20(7) . . ?
C14 Sc1 C3 146.77(7) . . ?
C1 Sc1 C3 56.47(6) . . ?
C2 Sc1 C3 33.28(6) . . ?
C5 Sc1 C3 55.41(6) . . ?
C13 Sc1 C4 96.48(6) . . ?
C17 Sc1 C4 143.36(7) . . ?
C14 Sc1 C4 114.75(7) . . ?
C1 Sc1 C4 56.36(6) . . ?
C2 Sc1 C4 55.38(6) . . ?
C5 Sc1 C4 33.18(6) . . ?
C3 Sc1 C4 33.32(6) . . ?
C13 Sc1 Al1 46.93(5) . . ?
C17 Sc1 Al1 107.78(5) . . ?
C14 Sc1 Al1 47.30(5) . . ?
C1 Sc1 Al1 137.31(4) . . ?
C2 Sc1 Al1 159.71(5) . . ?
C5 Sc1 Al1 107.72(5) . . ?
C3 Sc1 Al1 129.38(5) . . ?
C4 Sc1 Al1 104.34(5) . . ?
C13 Sc1 Al2 46.88(5) . . ?
C17 Sc1 Al2 47.17(5) . . ?
C14 Sc1 Al2 108.23(6) . . ?
C1 Sc1 Al2 142.35(4) . . ?
C2 Sc1 Al2 110.49(4) . . ?
C5 Sc1 Al2 156.89(5) . . ?
C3 Sc1 Al2 102.48(4) . . ?
C4 Sc1 Al2 124.46(5) . . ?
Al1 Sc1 Al2 80.325(18) . . ?
C13 Sc1 H13B 26.5(7) . . ?
C17 Sc1 H13B 109.1(7) . . ?
C14 Sc1 H13B 109.6(7) . . ?
C1 Sc1 H13B 126.0(8) . . ?
C2 Sc1 H13B 105.9(7) . . ?
C5 Sc1 H13B 101.1(7) . . ?
C3 Sc1 H13B 73.8(8) . . ?
C4 Sc1 H13B 70.9(8) . . ?
Al1 Sc1 H13B 62.9(7) . . ?
Al2 Sc1 H13B 62.5(7) . . ?
C13 Sc1 H14A 113.6(8) . . ?
C17 Sc1 H14A 107.4(8) . . ?
C14 Sc1 H14A 22.8(8) . . ?
C1 Sc1 H14A 79.5(8) . . ?
C2 Sc1 H14A 113.6(8) . . ?
C5 Sc1 H14A 72.9(8) . . ?
C3 Sc1 H14A 128.2(8) . . ?
C4 Sc1 H14A 101.2(8) . . ?
Al1 Sc1 H14A 66.7(8) . . ?
Al2 Sc1 H14A 129.2(8) . . ?
H13B Sc1 H14A 124.3(11) . . ?
C13 Sc1 H17B 110.3(8) . . ?
C17 Sc1 H17B 22.4(8) . . ?
C14 Sc1 H17B 111.6(8) . . ?
C1 Sc1 H17B 85.3(8) . . ?
C2 Sc1 H17B 70.0(8) . . ?
C5 Sc1 H17B 119.3(8) . . ?
C3 Sc1 H17B 93.2(8) . . ?
C4 Sc1 H17B 124.3(8) . . ?
Al1 Sc1 H17B 129.9(8) . . ?
Al2 Sc1 H17B 63.5(8) . . ?
H13B Sc1 H17B 119.4(10) . . ?
H14A Sc1 H17B 110.3(11) . . ?
C8 Si1 C7 109.73(11) . . ?
C8 Si1 C6 108.12(14) . . ?
C7 Si1 C6 105.87(12) . . ?
C8 Si1 C1 107.83(10) . . ?
C7 Si1 C1 112.08(9) . . ?
C6 Si1 C1 113.12(11) . . ?

_refine_diff_density_max         0.665
_refine_diff_density_min         -0.324
_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_2-prime_mo_gz18_0m
_database_code_depnum_ccdc_archive 'CCDC 2410884'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2024-12-17 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H84 Cl8 D6 Sc4 Si4'
_chemical_formula_weight         1321.09

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   25.8300(15)
_cell_length_b                   13.7225(8)
_cell_length_c                   19.4273(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.0500(10)
_cell_angle_gamma                90
_cell_volume                     6583.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.193
_cell_measurement_theta_max      31.64

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             2760
_exptl_transmission_factor_min   0.6713
_exptl_transmission_factor_max   0.7466
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.227
_exptl_absorpt_coefficient_mu    0.825
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.835
_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            74920
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.698
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10031
_reflns_number_gt                8472
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Disorder solvent'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+7.0945P] 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         10031
_refine_ls_number_parameters     359
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.065
_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 0.45202(6) 0.73472(10) 0.57611(8) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.44499(6) 0.81895(10) 0.61640(8) 0.0158(3) Uani 1 1 d . . . . .
C3 C 0.43168(6) 0.78750(11) 0.67864(8) 0.0166(3) Uani 1 1 d . . . . .
C4 C 0.43138(6) 0.68384(11) 0.67908(8) 0.0167(3) Uani 1 1 d . . . . .
C5 C 0.44404(6) 0.65140(10) 0.61684(8) 0.0163(3) Uani 1 1 d . . . . .
C6 C 0.45237(6) 0.92396(11) 0.59908(9) 0.0206(3) Uani 1 1 d . . . . .
H6A H 0.4347 0.9357 0.5478 0.031 Uiso 1 1 calc R U . . .
H6B H 0.4911 0.9385 0.6102 0.031 Uiso 1 1 calc R U . . .
H6C H 0.4362 0.9661 0.6279 0.031 Uiso 1 1 calc R U . . .
C7 C 0.42328(7) 0.84987(12) 0.73831(9) 0.0232(3) Uani 1 1 d . . . . .
H7A H 0.4135 0.9161 0.7204 0.035 Uiso 1 1 calc R U . . .
H7B H 0.4568 0.8517 0.7784 0.035 Uiso 1 1 calc R U . . .
H7C H 0.3941 0.8223 0.7550 0.035 Uiso 1 1 calc R U . . .
C8 C 0.42456(7) 0.62302(13) 0.74012(9) 0.0237(3) Uani 1 1 d . . . . .
H8A H 0.4176 0.5552 0.7243 0.035 Uiso 1 1 calc R U . . .
H8B H 0.3940 0.6478 0.7551 0.035 Uiso 1 1 calc R U . . .
H8C H 0.4577 0.6264 0.7808 0.035 Uiso 1 1 calc R U . . .
C9 C 0.45346(6) 0.54645(11) 0.60040(9) 0.0214(3) Uani 1 1 d . . . . .
H9A H 0.4302 0.5298 0.5522 0.032 Uiso 1 1 calc R U . . .
H9B H 0.4448 0.5040 0.6360 0.032 Uiso 1 1 calc R U . . .
H9C H 0.4915 0.5375 0.6023 0.032 Uiso 1 1 calc R U . . .
C10 C 0.43774(7) 0.64626(13) 0.42385(10) 0.0284(4) Uani 1 1 d . . . . .
H10A H 0.4016 0.6746 0.4037 0.043 Uiso 1 1 calc R U . . .
H10B H 0.4345 0.5819 0.4440 0.043 Uiso 1 1 calc R U . . .
H10C H 0.4554 0.6397 0.3858 0.043 Uiso 1 1 calc R U . . .
C11 C 0.48334(7) 0.84873(12) 0.45441(10) 0.0255(3) Uani 1 1 d . . . . .
H11A H 0.4999 0.8409 0.4153 0.038 Uiso 1 1 calc R U . . .
H11B H 0.5055 0.8930 0.4909 0.038 Uiso 1 1 calc R U . . .
H11C H 0.4468 0.8758 0.4351 0.038 Uiso 1 1 calc R U . . .
C12 C 0.54972(7) 0.67722(13) 0.52962(11) 0.0301(4) Uani 1 1 d . . . . .
H12A H 0.5483 0.6094 0.5447 0.045 Uiso 1 1 calc R U . . .
H12B H 0.5708 0.7160 0.5706 0.045 Uiso 1 1 calc R U . . .
H12C H 0.5669 0.6801 0.4909 0.045 Uiso 1 1 calc R U . . .
C13 C 0.23758(6) 0.42270(10) 0.60501(8) 0.0156(3) Uani 1 1 d . . . . .
C14 C 0.18800(6) 0.41490(10) 0.54729(8) 0.0169(3) Uani 1 1 d . . . . .
C15 C 0.20053(6) 0.39397(10) 0.48253(8) 0.0175(3) Uani 1 1 d . . . . .
C16 C 0.25776(6) 0.38679(9) 0.49892(8) 0.0161(3) Uani 1 1 d . . . . .
C17 C 0.28045(6) 0.40310(10) 0.57363(8) 0.0150(3) Uani 1 1 d . . . . .
C18 C 0.13150(7) 0.41765(12) 0.55432(11) 0.0267(4) Uani 1 1 d . . . . .
H18A H 0.1052 0.4076 0.5069 0.040 Uiso 1 1 calc R U . . .
H18B H 0.1251 0.4811 0.5734 0.040 Uiso 1 1 calc R U . . .
H18C H 0.1274 0.3660 0.5872 0.040 Uiso 1 1 calc R U . . .
C19 C 0.16065(7) 0.37180(12) 0.41093(9) 0.0267(3) Uani 1 1 d . . . . .
H19A H 0.1333 0.4234 0.3984 0.040 Uiso 1 1 calc R U . . .
H19B H 0.1430 0.3092 0.4135 0.040 Uiso 1 1 calc R U . . .
H19C H 0.1796 0.3683 0.3741 0.040 Uiso 1 1 calc R U . . .
C20 C 0.28744(7) 0.35972(11) 0.44543(9) 0.0231(3) Uani 1 1 d . . . . .
H20A H 0.2718 0.3953 0.4004 0.035 Uiso 1 1 calc R U . . .
H20B H 0.2840 0.2895 0.4361 0.035 Uiso 1 1 calc R U . . .
H20C H 0.3258 0.3768 0.4651 0.035 Uiso 1 1 calc R U . . .
C21 C 0.33992(6) 0.39873(11) 0.61377(9) 0.0213(3) Uani 1 1 d . . . . .
H21A H 0.3609 0.3928 0.5793 0.032 Uiso 1 1 calc R U . . .
H21B H 0.3470 0.3422 0.6460 0.032 Uiso 1 1 calc R U . . .
H21C H 0.3506 0.4584 0.6421 0.032 Uiso 1 1 calc R U . . .
C22 C 0.30921(9) 0.44925(17) 0.76620(10) 0.0395(5) Uani 1 1 d . . . . .
H22A H 0.3345 0.3994 0.7595 0.059 Uiso 1 1 calc R U . . .
H22B H 0.3075 0.4469 0.8159 0.059 Uiso 1 1 calc R U . . .
H22C H 0.3217 0.5138 0.7565 0.059 Uiso 1 1 calc R U . . .
C23 C 0.19428(9) 0.52055(13) 0.72156(10) 0.0326(4) Uani 1 1 d . . . . .
H23A H 0.2035 0.5844 0.7057 0.049 Uiso 1 1 calc R U . . .
H23B H 0.1984 0.5225 0.7733 0.049 Uiso 1 1 calc R U . . .
H23C H 0.1567 0.5044 0.6953 0.049 Uiso 1 1 calc R U . . .
C24 C 0.21962(10) 0.30104(13) 0.72285(11) 0.0371(5) Uani 1 1 d . . . . .
H24A H 0.1840 0.2856 0.6895 0.056 Uiso 1 1 calc R U . . .
H24B H 0.2177 0.2988 0.7724 0.056 Uiso 1 1 calc R U . . .
H24C H 0.2462 0.2533 0.7170 0.056 Uiso 1 1 calc R U . . .
C100 C 0.0272(2) 0.3617(3) 0.24940(19) 0.0598(11) Uani 0.751(7) 1 d . U P A 1
D100 D 0.0454 0.4218 0.2490 0.072 Uiso 0.751(7) 1 calc R U P A 1
C101 C 0.05439(19) 0.2749(3) 0.24879(17) 0.0527(10) Uani 0.751(7) 1 d . U P A 1
D101 D 0.0910 0.2748 0.2480 0.063 Uiso 0.751(7) 1 calc R U P A 1
C102 C 0.02705(14) 0.1881(3) 0.24929(16) 0.0396(8) Uani 0.751(7) 1 d . U P A 1
D102 D 0.0451 0.1279 0.2487 0.048 Uiso 0.751(7) 1 calc R U P A 1
C10A C 0.0000 0.3832(10) 0.2500 0.033(2) Uani 0.249(7) 2 d S TU P A 2
D10D D 0.0000 0.4525 0.2500 0.039 Uiso 0.249(7) 2 calc R U P A 2
C11A C 0.0453(5) 0.3281(10) 0.2513(6) 0.0448(19) Uani 0.249(7) 1 d . U P A 2
D11D D 0.0781 0.3603 0.2525 0.054 Uiso 0.249(7) 1 calc R U P A 2
C12A C 0.0439(6) 0.2323(10) 0.2511(6) 0.053(2) Uani 0.249(7) 1 d . U P A 2
D12D D 0.0756 0.1970 0.2516 0.064 Uiso 0.249(7) 1 calc R U P A 2
C13A C 0.0000 0.1842(17) 0.2500 0.058(3) Uani 0.249(7) 2 d S TU P A 2
D13A D 0.0000 0.1150 0.2500 0.070 Uiso 0.249(7) 2 calc R U P A 2
Si1 Si 0.47917(2) 0.72741(3) 0.49631(2) 0.01869(9) Uani 1 1 d . . . . .
Si2 Si 0.24054(2) 0.42574(3) 0.70295(2) 0.02183(9) Uani 1 1 d . . . . .
Cl1 Cl 0.33611(2) 0.83720(2) 0.45462(2) 0.01514(7) Uani 1 1 d . . . . .
Cl2 Cl 0.29743(2) 0.65037(2) 0.63309(2) 0.01431(7) Uani 1 1 d . . . . .
Cl3 Cl 0.32348(2) 0.59710(2) 0.48684(2) 0.01502(7) Uani 1 1 d . . . . .
Cl4 Cl 0.19023(2) 0.61077(2) 0.39855(2) 0.01539(7) Uani 1 1 d . . . . .
Sc1 Sc 0.35743(2) 0.73918(2) 0.57112(2) 0.01181(6) Uani 1 1 d . . . . .
Sc2 Sc 0.23939(2) 0.55701(2) 0.52551(2) 0.01127(6) 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 1.4371(19) . ?
C1 C5 1.439(2) . ?
C1 Si1 1.8822(15) . ?
C1 Sc1 2.4175(14) . ?
C2 C3 1.418(2) . ?
C2 C6 1.505(2) . ?
C2 Sc1 2.4333(14) . ?
C3 C4 1.423(2) . ?
C3 C7 1.507(2) . ?
C3 Sc1 2.4763(14) . ?
C4 C5 1.414(2) . ?
C4 C8 1.502(2) . ?
C4 Sc1 2.5050(14) . ?
C5 C9 1.510(2) . ?
C5 Sc1 2.4656(14) . ?
C10 Si1 1.8665(18) . ?
C11 Si1 1.8701(17) . ?
C12 Si1 1.8768(17) . ?
C13 C17 1.437(2) . ?
C13 C14 1.437(2) . ?
C13 Si2 1.8823(15) . ?
C13 Sc2 2.4138(14) . ?
C14 C15 1.417(2) . ?
C14 C18 1.506(2) . ?
C14 Sc2 2.4644(14) . ?
C15 C16 1.421(2) . ?
C15 C19 1.499(2) . ?
C15 Sc2 2.4937(14) . ?
C16 C17 1.415(2) . ?
C16 C20 1.508(2) . ?
C16 Sc2 2.4681(14) . ?
C17 C21 1.506(2) . ?
C17 Sc2 2.4244(14) . ?
C22 Si2 1.866(2) . ?
C23 Si2 1.8719(18) . ?
C24 Si2 1.8687(18) . ?
C100 C101 1.384(6) . ?
C100 C100 1.414(11) 2 ?
C101 C102 1.386(5) . ?
C102 C102 1.406(7) 2 ?
C10A C11A 1.388(14) 2 ?
C10A C11A 1.388(14) . ?
C11A C12A 1.316(16) . ?
C12A C13A 1.306(19) . ?
C13A C12A 1.306(19) 2 ?
Cl1 Sc2 2.5498(4) 7_566 ?
Cl1 Sc1 2.5504(4) . ?
Cl2 Sc2 2.5338(4) . ?
Cl2 Sc1 2.5357(4) . ?
Cl3 Sc1 2.5317(4) . ?
Cl3 Sc2 2.5578(4) . ?
Cl4 Sc2 2.5304(4) . ?
Cl4 Sc1 2.5550(4) 7_566 ?
Sc1 Cl4 2.5549(4) 7_566 ?
Sc2 Cl1 2.5498(4) 7_566 ?

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 C5 106.15(12) . . ?
C2 C1 Si1 128.95(11) . . ?
C5 C1 Si1 123.95(11) . . ?
C2 C1 Sc1 73.37(8) . . ?
C5 C1 Sc1 74.70(8) . . ?
Si1 C1 Sc1 125.78(7) . . ?
C3 C2 C1 108.70(12) . . ?
C3 C2 C6 124.10(13) . . ?
C1 C2 C6 127.16(14) . . ?
C3 C2 Sc1 74.89(8) . . ?
C1 C2 Sc1 72.17(8) . . ?
C6 C2 Sc1 121.02(10) . . ?
C2 C3 C4 108.22(13) . . ?
C2 C3 C7 127.50(14) . . ?
C4 C3 C7 124.12(14) . . ?
C2 C3 Sc1 71.56(8) . . ?
C4 C3 Sc1 74.52(8) . . ?
C7 C3 Sc1 123.39(10) . . ?
C5 C4 C3 107.85(13) . . ?
C5 C4 C8 127.61(14) . . ?
C3 C4 C8 124.23(14) . . ?
C5 C4 Sc1 71.95(8) . . ?
C3 C4 Sc1 72.30(8) . . ?
C8 C4 Sc1 126.32(10) . . ?
C4 C5 C1 109.05(12) . . ?
C4 C5 C9 124.96(14) . . ?
C1 C5 C9 125.69(14) . . ?
C4 C5 Sc1 75.01(8) . . ?
C1 C5 Sc1 71.04(8) . . ?
C9 C5 Sc1 125.10(10) . . ?
C17 C13 C14 106.03(13) . . ?
C17 C13 Si2 128.67(11) . . ?
C14 C13 Si2 123.58(11) . . ?
C17 C13 Sc2 73.12(8) . . ?
C14 C13 Sc2 74.80(8) . . ?
Si2 C13 Sc2 128.85(7) . . ?
C15 C14 C13 108.93(13) . . ?
C15 C14 C18 124.42(15) . . ?
C13 C14 C18 126.37(14) . . ?
C15 C14 Sc2 74.53(8) . . ?
C13 C14 Sc2 70.94(8) . . ?
C18 C14 Sc2 125.52(10) . . ?
C14 C15 C16 107.96(13) . . ?
C14 C15 C19 126.23(15) . . ?
C16 C15 C19 125.47(14) . . ?
C14 C15 Sc2 72.26(8) . . ?
C16 C15 Sc2 72.37(8) . . ?
C19 C15 Sc2 126.32(10) . . ?
C17 C16 C15 108.04(13) . . ?
C17 C16 C20 127.21(14) . . ?
C15 C16 C20 124.63(14) . . ?
C17 C16 Sc2 71.51(8) . . ?
C15 C16 Sc2 74.34(8) . . ?
C20 C16 Sc2 123.04(9) . . ?
C16 C17 C13 109.01(13) . . ?
C16 C17 C21 125.29(13) . . ?
C13 C17 C21 125.70(13) . . ?
C16 C17 Sc2 74.89(8) . . ?
C13 C17 Sc2 72.31(8) . . ?
C21 C17 Sc2 119.91(9) . . ?
C101 C100 C100 120.6(3) . 2 ?
C100 C101 C102 118.6(4) . . ?
C101 C102 C102 120.8(3) . 2 ?
C11A C10A C11A 113.9(16) 2 . ?
C12A C11A C10A 121.5(13) . . ?
C13A C12A C11A 121.9(14) . . ?
C12A C13A C12A 119(2) . 2 ?
C10 Si1 C11 107.23(8) . . ?
C10 Si1 C12 108.98(8) . . ?
C11 Si1 C12 107.63(8) . . ?
C10 Si1 C1 112.54(7) . . ?
C11 Si1 C1 113.20(7) . . ?
C12 Si1 C1 107.11(8) . . ?
C22 Si2 C24 107.38(10) . . ?
C22 Si2 C23 106.86(10) . . ?
C24 Si2 C23 110.91(9) . . ?
C22 Si2 C13 114.74(8) . . ?
C24 Si2 C13 105.09(8) . . ?
C23 Si2 C13 111.81(8) . . ?
Sc2 Cl1 Sc1 98.139(14) 7_566 . ?
Sc2 Cl2 Sc1 98.486(14) . . ?
Sc1 Cl3 Sc2 97.964(14) . . ?
Sc2 Cl4 Sc1 98.526(14) . 7_566 ?
C1 Sc1 C2 34.46(5) . . ?
C1 Sc1 C5 34.26(5) . . ?
C2 Sc1 C5 55.98(5) . . ?
C1 Sc1 C3 56.58(5) . . ?
C2 Sc1 C3 33.55(5) . . ?
C5 Sc1 C3 55.28(5) . . ?
C1 Sc1 C4 56.30(5) . . ?
C2 Sc1 C4 55.52(5) . . ?
C5 Sc1 C4 33.04(5) . . ?
C3 Sc1 C4 33.18(5) . . ?
C1 Sc1 Cl3 99.25(4) . . ?
C2 Sc1 Cl3 133.57(4) . . ?
C5 Sc1 Cl3 87.84(4) . . ?
C3 Sc1 Cl3 141.95(4) . . ?
C4 Sc1 Cl3 110.03(4) . . ?
C1 Sc1 Cl2 136.05(4) . . ?
C2 Sc1 Cl2 132.63(4) . . ?
C5 Sc1 Cl2 102.15(4) . . ?
C3 Sc1 Cl2 99.11(4) . . ?
C4 Sc1 Cl2 83.05(4) . . ?
Cl3 Sc1 Cl2 78.053(13) . . ?
C1 Sc1 Cl1 90.09(4) . . ?
C2 Sc1 Cl1 91.11(4) . . ?
C5 Sc1 Cl1 120.95(4) . . ?
C3 Sc1 Cl1 121.30(4) . . ?
C4 Sc1 Cl1 144.70(4) . . ?
Cl3 Sc1 Cl1 83.597(14) . . ?
Cl2 Sc1 Cl1 132.211(15) . . ?
C1 Sc1 Cl4 124.11(4) . 7_566 ?
C2 Sc1 Cl4 90.78(4) . 7_566 ?
C5 Sc1 Cl4 139.31(4) . 7_566 ?
C3 Sc1 Cl4 84.03(4) . 7_566 ?
C4 Sc1 Cl4 110.61(4) . 7_566 ?
Cl3 Sc1 Cl4 132.136(15) . 7_566 ?
Cl2 Sc1 Cl4 82.821(14) . 7_566 ?
Cl1 Sc1 Cl4 77.662(13) . 7_566 ?
C13 Sc2 C17 34.57(5) . . ?
C13 Sc2 C14 34.26(5) . . ?
C17 Sc2 C14 56.03(5) . . ?
C13 Sc2 C16 56.79(5) . . ?
C17 Sc2 C16 33.60(5) . . ?
C14 Sc2 C16 55.48(5) . . ?
C13 Sc2 C15 56.48(5) . . ?
C17 Sc2 C15 55.61(5) . . ?
C14 Sc2 C15 33.22(5) . . ?
C16 Sc2 C15 33.29(5) . . ?
C13 Sc2 Cl4 138.41(4) . . ?
C17 Sc2 Cl4 131.88(4) . . ?
C14 Sc2 Cl4 104.86(4) . . ?
C16 Sc2 Cl4 98.30(4) . . ?
C15 Sc2 Cl4 84.12(4) . . ?
C13 Sc2 Cl2 88.63(4) . . ?
C17 Sc2 Cl2 92.08(4) . . ?
C14 Sc2 Cl2 118.47(4) . . ?
C16 Sc2 Cl2 123.20(4) . . ?
C15 Sc2 Cl2 144.35(4) . . ?
Cl4 Sc2 Cl2 131.532(15) . . ?
C13 Sc2 Cl1 100.29(4) . 7_566 ?
C17 Sc2 Cl1 134.84(4) . 7_566 ?
C14 Sc2 Cl1 87.14(4) . 7_566 ?
C16 Sc2 Cl1 140.62(4) . 7_566 ?
C15 Sc2 Cl1 108.11(4) . 7_566 ?
Cl4 Sc2 Cl1 78.115(13) . 7_566 ?
Cl2 Sc2 Cl1 83.171(14) . 7_566 ?
C13 Sc2 Cl3 121.98(4) . . ?
C17 Sc2 Cl3 89.28(4) . . ?
C14 Sc2 Cl3 140.10(4) . . ?
C16 Sc2 Cl3 84.85(4) . . ?
C15 Sc2 Cl3 112.81(4) . . ?
Cl4 Sc2 Cl3 82.975(14) . . ?
Cl2 Sc2 Cl3 77.611(13) . . ?
Cl1 Sc2 Cl3 132.464(15) 7_566 . ?

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.074


