# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1_wa3073_AV
_database_code_depnum_ccdc_archive 'CCDC 2394332'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_1_wa3073_AV         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H30 Sn'
_chemical_formula_sum            'C22 H30 Sn'
_chemical_formula_weight         413.15

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'
Sn Sn -0.6537 1.4246 '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                   9.0724(5)
_cell_length_b                   9.1851(5)
_cell_length_c                   13.8604(7)
_cell_angle_alpha                88.933(4)
_cell_angle_beta                 78.708(4)
_cell_angle_gamma                63.108(6)
_cell_volume                     1006.92(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12616
_cell_measurement_theta_min      4.3030
_cell_measurement_theta_max      25.9620

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.268
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_T_min  0.57251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            20383
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.738
_diffrn_reflns_theta_max         26.031
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3958
_reflns_number_gt                3707
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_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)+(0.0393P)²+0.8883P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         3958
_refine_ls_number_parameters     216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_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
Sn1 Sn 0.67160(2) 0.60992(2) 0.39805(2) 0.02846(9) Uani 1 1 d . . . . .
C1 C 0.8102(3) 0.6901(3) 0.2867(2) 0.0257(6) Uani 1 1 d . . . . .
C2 C 0.8039(3) 0.6392(3) 0.1935(2) 0.0239(6) Uani 1 1 d . . . . .
C3 C 0.8804(4) 0.6884(4) 0.1106(2) 0.0295(6) Uani 1 1 d . . . . .
H3 H 0.876936 0.656833 0.046541 0.035 Uiso 1 1 calc R U . . .
C4 C 0.9610(4) 0.7825(4) 0.1209(2) 0.0312(6) Uani 1 1 d . . . . .
H4 H 1.011797 0.813860 0.063185 0.037 Uiso 1 1 calc R U . . .
C5 C 0.9703(3) 0.8324(3) 0.2122(2) 0.0254(6) Uani 1 1 d . . . . .
C6 C 0.8919(4) 0.7849(3) 0.2952(2) 0.0279(6) Uani 1 1 d . . . . .
H6 H 0.894485 0.818207 0.359088 0.033 Uiso 1 1 calc R U . . .
C7 C 1.0672(4) 0.9302(3) 0.2218(2) 0.0291(6) Uani 1 1 d . . . . .
C8 C 0.9986(6) 1.0364(6) 0.3184(3) 0.0647(13) Uani 1 1 d . . . . .
H8A H 0.876180 1.103732 0.326652 0.097 Uiso 1 1 calc R U . . .
H8B H 1.052946 1.107572 0.317608 0.097 Uiso 1 1 calc R U . . .
H8C H 1.022324 0.966350 0.373339 0.097 Uiso 1 1 calc R U . . .
C9 C 1.0557(6) 1.0432(5) 0.1381(4) 0.0583(11) Uani 1 1 d . . . . .
H9A H 1.109981 0.977285 0.074804 0.087 Uiso 1 1 calc R U . . .
H9B H 1.113061 1.108530 0.147675 0.087 Uiso 1 1 calc R U . . .
H9C H 0.936654 1.116347 0.138262 0.087 Uiso 1 1 calc R U . . .
C10 C 1.2516(4) 0.8092(4) 0.2154(4) 0.0525(10) Uani 1 1 d . . . . .
H10A H 1.296332 0.742222 0.152467 0.079 Uiso 1 1 calc R U . . .
H10B H 1.260973 0.738197 0.269980 0.079 Uiso 1 1 calc R U . . .
H10C H 1.316504 0.869028 0.219793 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6393(4) 0.4977(3) 0.2756(2) 0.0249(6) Uani 1 1 d . . . . .
C12 C 0.7163(3) 0.5372(3) 0.1875(2) 0.0236(5) Uani 1 1 d . . . . .
C13 C 0.7058(4) 0.4771(4) 0.0985(2) 0.0297(6) Uani 1 1 d . . . . .
H13 H 0.757727 0.500457 0.037934 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6208(4) 0.3839(4) 0.0971(2) 0.0302(6) Uani 1 1 d . . . . .
H14 H 0.615330 0.345738 0.035343 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5435(3) 0.3449(3) 0.1836(2) 0.0258(6) Uani 1 1 d . . . . .
C16 C 0.5556(4) 0.4029(3) 0.2723(2) 0.0275(6) Uani 1 1 d . . . . .
H16 H 0.505233 0.377113 0.332484 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4414(4) 0.2492(3) 0.1829(2) 0.0287(6) Uani 1 1 d . . . . .
C18 C 0.4900(5) 0.1504(5) 0.0843(3) 0.0546(10) Uani 1 1 d . . . . .
H18A H 0.463626 0.225130 0.031700 0.082 Uiso 1 1 calc R U . . .
H18B H 0.426124 0.087668 0.087701 0.082 Uiso 1 1 calc R U . . .
H18C H 0.611309 0.075121 0.070204 0.082 Uiso 1 1 calc R U . . .
C19 C 0.2544(4) 0.3732(4) 0.2005(3) 0.0470(9) Uani 1 1 d . . . . .
H19A H 0.236578 0.450898 0.149330 0.071 Uiso 1 1 calc R U . . .
H19B H 0.219894 0.432510 0.265487 0.071 Uiso 1 1 calc R U . . .
H19C H 0.186801 0.315532 0.197920 0.071 Uiso 1 1 calc R U . . .
C20 C 0.4688(6) 0.1308(5) 0.2640(3) 0.0535(10) Uani 1 1 d . . . . .
H20A H 0.423615 0.192839 0.328657 0.080 Uiso 1 1 calc R U . . .
H20B H 0.590070 0.058437 0.257086 0.080 Uiso 1 1 calc R U . . .
H20C H 0.410437 0.064949 0.258281 0.080 Uiso 1 1 calc R U . . .
C21 C 0.8150(5) 0.4465(5) 0.4946(3) 0.0422(8) Uani 1 1 d . . . . .
H21A H 0.745946 0.402758 0.535931 0.063 Uiso 1 1 calc R U . . .
H21B H 0.848349 0.505870 0.536803 0.063 Uiso 1 1 calc R U . . .
H21C H 0.916326 0.356164 0.455444 0.063 Uiso 1 1 calc R U . . .
C22 C 0.4415(5) 0.8099(4) 0.4744(3) 0.0425(8) Uani 1 1 d . . . . .
H22A H 0.376885 0.767410 0.520809 0.064 Uiso 1 1 calc R U . . .
H22B H 0.374441 0.871146 0.426551 0.064 Uiso 1 1 calc R U . . .
H22C H 0.468024 0.882521 0.510602 0.064 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
Sn1 C1 2.131(3) . ?
Sn1 C11 2.135(3) . ?
Sn1 C21 2.140(3) . ?
Sn1 C22 2.142(3) . ?
C1 C6 1.395(4) . ?
C1 C2 1.401(4) . ?
C2 C3 1.399(4) . ?
C2 C12 1.491(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(4) . ?
C5 C7 1.537(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.518(5) . ?
C7 C10 1.519(4) . ?
C7 C9 1.529(5) . ?
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 C16 1.397(4) . ?
C11 C12 1.411(4) . ?
C12 C13 1.397(4) . ?
C13 C14 1.390(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(4) . ?
C15 C17 1.540(4) . ?
C16 H16 0.9500 . ?
C17 C20 1.526(5) . ?
C17 C18 1.528(5) . ?
C17 C19 1.528(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
C1 Sn1 C11 83.89(11) . . ?
C1 Sn1 C21 115.43(12) . . ?
C11 Sn1 C21 115.98(12) . . ?
C1 Sn1 C22 111.90(12) . . ?
C11 Sn1 C22 113.05(12) . . ?
C21 Sn1 C22 113.39(14) . . ?
C6 C1 C2 120.5(3) . . ?
C6 C1 Sn1 130.1(2) . . ?
C2 C1 Sn1 109.33(19) . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 C12 123.4(3) . . ?
C1 C2 C12 118.9(2) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 122.4(3) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 116.8(3) . . ?
C4 C5 C7 121.5(3) . . ?
C6 C5 C7 121.7(3) . . ?
C1 C6 C5 121.8(3) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C8 C7 C10 109.6(3) . . ?
C8 C7 C9 107.4(3) . . ?
C10 C7 C9 108.7(3) . . ?
C8 C7 C5 112.2(3) . . ?
C10 C7 C5 108.0(2) . . ?
C9 C7 C5 110.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 120.3(3) . . ?
C16 C11 Sn1 130.9(2) . . ?
C12 C11 Sn1 108.81(19) . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 C2 123.5(3) . . ?
C11 C12 C2 119.0(2) . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 121.9(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 117.0(3) . . ?
C16 C15 C17 120.6(3) . . ?
C14 C15 C17 122.3(3) . . ?
C15 C16 C11 122.2(3) . . ?
C15 C16 H16 118.9 . . ?
C11 C16 H16 118.9 . . ?
C20 C17 C18 108.0(3) . . ?
C20 C17 C19 109.2(3) . . ?
C18 C17 C19 108.7(3) . . ?
C20 C17 C15 111.2(3) . . ?
C18 C17 C15 111.9(3) . . ?
C19 C17 C15 107.8(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Sn1 C21 H21A 109.5 . . ?
Sn1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Sn1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Sn1 C22 H22A 109.5 . . ?
Sn1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Sn1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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
C6 C1 C2 C3 -0.7(4) . . . . ?
Sn1 C1 C2 C3 176.6(2) . . . . ?
C6 C1 C2 C12 179.6(2) . . . . ?
Sn1 C1 C2 C12 -3.1(3) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C12 C2 C3 C4 -179.6(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C3 C4 C5 C7 177.2(3) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
Sn1 C1 C6 C5 -176.7(2) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C7 C5 C6 C1 -177.2(3) . . . . ?
C4 C5 C7 C8 153.5(3) . . . . ?
C6 C5 C7 C8 -28.6(4) . . . . ?
C4 C5 C7 C10 -85.6(4) . . . . ?
C6 C5 C7 C10 92.2(4) . . . . ?
C4 C5 C7 C9 33.4(4) . . . . ?
C6 C5 C7 C9 -148.7(3) . . . . ?
C16 C11 C12 C13 -0.4(4) . . . . ?
Sn1 C11 C12 C13 -178.8(2) . . . . ?
C16 C11 C12 C2 179.7(2) . . . . ?
Sn1 C11 C12 C2 1.3(3) . . . . ?
C3 C2 C12 C13 1.7(4) . . . . ?
C1 C2 C12 C13 -178.6(3) . . . . ?
C3 C2 C12 C11 -178.3(3) . . . . ?
C1 C2 C12 C11 1.3(4) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C2 C12 C13 C14 -179.3(3) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C13 C14 C15 C17 176.8(3) . . . . ?
C14 C15 C16 C11 0.7(4) . . . . ?
C17 C15 C16 C11 -176.4(3) . . . . ?
C12 C11 C16 C15 -0.4(4) . . . . ?
Sn1 C11 C16 C15 177.6(2) . . . . ?
C16 C15 C17 C20 -40.4(4) . . . . ?
C14 C15 C17 C20 142.6(3) . . . . ?
C16 C15 C17 C18 -161.3(3) . . . . ?
C14 C15 C17 C18 21.7(4) . . . . ?
C16 C15 C17 C19 79.2(3) . . . . ?
C14 C15 C17 C19 -97.8(3) . . . . ?

_refine_diff_density_max         1.269
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.087


_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_Br_wa3248_AV
_database_code_depnum_ccdc_archive 'CCDC 2394340'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2024-12-02 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         'C20 H20 Al Br2 N4, Br [+ solvent]'
_chemical_formula_sum            'C20 H20 Al Br3 N4'
_chemical_formula_weight         583.11

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

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

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

_cell_length_a                   14.1189(5)
_cell_length_b                   7.9834(3)
_cell_length_c                   22.9967(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2592.12(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8978
_cell_measurement_theta_min      2.9580
_cell_measurement_theta_max      26.9930

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.810
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.714
_shelx_estimated_absorpt_T_min   0.115
_shelx_estimated_absorpt_T_max   0.650
_exptl_absorpt_correction_T_min  0.15172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            35509
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.701
_diffrn_reflns_theta_max         25.675
_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             2469
_reflns_number_gt                2074
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.014 0.750 219 51 'unclear disordered solvent'
2 0.750 -0.014 0.250 219 51 'unclear disordered solvent'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+2.7748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2469
_refine_ls_number_parameters     132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Al1 Al 0.750000 0.500000 0.52365(5) 0.0301(3) Uani 1 2 d S T P . .
Br1A Br 0.88242(2) 0.70651(5) 0.52115(2) 0.03263(12) Uani 0.95 1 d . . P A 1
Br1B Br 0.8855(5) 0.8126(10) 0.5152(3) 0.0369(14) Uiso 0.05 1 d . . P B 2
Br2 Br 0.93164(3) 0.750000 0.750000 0.03983(14) Uani 1 2 d S T P . .
N1 N 0.81935(18) 0.3612(3) 0.46083(11) 0.0324(6) Uani 1 1 d . . . . .
C2 C 0.8296(2) 0.1956(4) 0.46599(14) 0.0386(8) Uani 1 1 d . . . . .
H2 H 0.801289 0.140659 0.498233 0.046 Uiso 1 1 calc R U . . .
C3 C 0.8800(3) 0.1012(4) 0.42622(15) 0.0479(9) Uani 1 1 d . . . . .
H3 H 0.886745 -0.016198 0.431522 0.057 Uiso 1 1 calc R U . . .
C4 C 0.9202(3) 0.1793(5) 0.37871(15) 0.0474(9) Uani 1 1 d . . . . .
H4 H 0.954701 0.116684 0.350654 0.057 Uiso 1 1 calc R U . . .
C5 C 0.9095(2) 0.3481(4) 0.37296(14) 0.0391(8) Uani 1 1 d . . . . .
H5 H 0.936397 0.404752 0.340611 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8595(2) 0.4359(4) 0.41410(13) 0.0347(7) Uani 1 1 d . . . . .
H6 H 0.852927 0.553644 0.409616 0.042 Uiso 1 1 calc R U . . .
N11 N 0.68532(17) 0.6361(3) 0.58775(11) 0.0312(6) Uani 1 1 d . . . . .
C12 C 0.7358(2) 0.7012(4) 0.63243(12) 0.0333(7) Uani 1 1 d . . . . .
H12 H 0.801828 0.679010 0.634291 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6957(2) 0.7975(4) 0.67498(14) 0.0388(8) Uani 1 1 d . . . . .
H13 H 0.733486 0.840055 0.705820 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6003(3) 0.8325(5) 0.67287(16) 0.0470(9) Uani 1 1 d . . . . .
H14 H 0.571453 0.902137 0.701314 0.056 Uiso 1 1 calc R U . . .
C15 C 0.5475(2) 0.7635(4) 0.62818(14) 0.0420(8) Uani 1 1 d . . . . .
H15 H 0.481051 0.781614 0.626438 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5912(2) 0.6695(4) 0.58672(14) 0.0372(7) Uani 1 1 d . . . . .
H16 H 0.554258 0.625493 0.555772 0.045 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 N11 2.046(3) . ?
Al1 N11 2.046(3) 2_665 ?
Al1 N1 2.067(3) . ?
Al1 N1 2.067(3) 2_665 ?
Al1 Br1A 2.4934(3) 2_665 ?
Al1 Br1A 2.4934(3) . ?
N1 C2 1.335(4) . ?
N1 C6 1.354(4) . ?
C2 C3 1.382(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
N11 C12 1.354(4) . ?
N11 C16 1.355(4) . ?
C12 C13 1.367(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.362(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Al1 N11 87.83(14) . 2_665 ?
N11 Al1 N1 177.98(11) . . ?
N11 Al1 N1 90.42(10) 2_665 . ?
N11 Al1 N1 90.42(10) . 2_665 ?
N11 Al1 N1 177.98(11) 2_665 2_665 ?
N1 Al1 N1 91.34(15) . 2_665 ?
N11 Al1 Br1A 91.89(7) . 2_665 ?
N11 Al1 Br1A 90.01(7) 2_665 2_665 ?
N1 Al1 Br1A 89.12(8) . 2_665 ?
N1 Al1 Br1A 89.04(8) 2_665 2_665 ?
N11 Al1 Br1A 90.01(7) . . ?
N11 Al1 Br1A 91.89(7) 2_665 . ?
N1 Al1 Br1A 89.04(8) . . ?
N1 Al1 Br1A 89.12(8) 2_665 . ?
Br1A Al1 Br1A 177.36(6) 2_665 . ?
C2 N1 C6 117.5(3) . . ?
C2 N1 Al1 121.3(2) . . ?
C6 N1 Al1 121.1(2) . . ?
N1 C2 C3 122.5(3) . . ?
N1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 122.5(3) . . ?
N1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C12 N11 C16 117.0(3) . . ?
C12 N11 Al1 121.0(2) . . ?
C16 N11 Al1 122.0(2) . . ?
N11 C12 C13 122.8(3) . . ?
N11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N11 C16 C15 122.8(3) . . ?
N11 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 0.8(5) . . . . ?
Al1 N1 C2 C3 -176.5(3) . . . . ?
N1 C2 C3 C4 -1.0(6) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C2 N1 C6 C5 -0.1(5) . . . . ?
Al1 N1 C6 C5 177.2(2) . . . . ?
C4 C5 C6 N1 -0.3(5) . . . . ?
C16 N11 C12 C13 -0.4(5) . . . . ?
Al1 N11 C12 C13 177.7(2) . . . . ?
N11 C12 C13 C14 -0.6(5) . . . . ?
C12 C13 C14 C15 2.0(5) . . . . ?
C13 C14 C15 C16 -2.5(6) . . . . ?
C12 N11 C16 C15 -0.1(5) . . . . ?
Al1 N11 C16 C15 -178.2(3) . . . . ?
C14 C15 C16 N11 1.6(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 Br1B^b 0.95 2.90 3.355(9) 110.4 1_545 yes
C2 H2 Br1B^b 0.95 2.69 3.242(7) 117.5 2_665 yes
C3 H3 Br1B^b 0.95 2.36 3.083(9) 132.4 1_545 yes
C16 H16 Br1A^a 0.95 2.91 3.380(3) 111.9 2_665 yes

_refine_diff_density_max         0.916
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.067



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

data_4_py_wa3313
_database_code_depnum_ccdc_archive 'CCDC 2394338'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_4_py_wa3313         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H29 Al Br N'
_chemical_formula_sum            'C25 H29 Al Br N'
_chemical_formula_weight         450.38

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   8.8787(6)
_cell_length_b                   9.5697(7)
_cell_length_c                   14.8476(9)
_cell_angle_alpha                75.692(6)
_cell_angle_beta                 75.093(5)
_cell_angle_gamma                76.432(6)
_cell_volume                     1161.41(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3564
_cell_measurement_theta_min      4.4780
_cell_measurement_theta_max      26.2560

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    1.817
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_T_min  0.56709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            9419
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.348
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             4632
_reflns_number_gt                3950
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)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         4632
_refine_ls_number_parameters     322
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.033
_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 0.41517(8) 0.32727(7) 0.16674(4) 0.02148(15) Uani 1 1 d . . . . .
Br1 Br 0.41121(3) 0.28832(3) 0.01993(2) 0.03234(10) Uani 1 1 d . . . . .
N1 N 0.6313(2) 0.3594(2) 0.15229(12) 0.0244(4) Uani 1 1 d . . . . .
C1 C 0.6562(4) 0.4181(4) 0.2197(2) 0.0475(7) Uani 1 1 d . . . . .
H1 H 0.569883 0.441924 0.269928 0.057 Uiso 1 1 calc R U . . .
C2 C 0.8021(4) 0.4446(4) 0.2181(3) 0.0618(9) Uani 1 1 d . . . . .
H2 H 0.816008 0.486848 0.266236 0.074 Uiso 1 1 calc R U . . .
C3 C 0.9276(4) 0.4097(4) 0.1466(2) 0.0499(7) Uani 1 1 d . . . . .
H3 H 1.029673 0.426429 0.144972 0.060 Uiso 1 1 calc R U . . .
C4 C 0.9045(3) 0.3507(3) 0.0779(2) 0.0401(6) Uani 1 1 d . . . . .
H4 H 0.989891 0.326201 0.027432 0.048 Uiso 1 1 calc R U . . .
C5 C 0.7549(3) 0.3270(3) 0.08260(16) 0.0305(5) Uani 1 1 d . . . . .
H5 H 0.739152 0.285948 0.034359 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3569(3) 0.1797(2) 0.28105(14) 0.0231(5) Uani 1 1 d . . . . .
C7 C 0.2290(3) 0.2519(2) 0.34152(14) 0.0221(4) Uani 1 1 d . . . . .
C8 C 0.1579(3) 0.1704(3) 0.42764(15) 0.0274(5) Uani 1 1 d . . . . .
H8 H 0.069121 0.217081 0.467872 0.033 Uiso 1 1 calc R U . . .
C9 C 0.2165(3) 0.0219(3) 0.45462(15) 0.0286(5) Uani 1 1 d . . . . .
H9 H 0.166770 -0.031071 0.513440 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3459(3) -0.0516(2) 0.39800(15) 0.0246(5) Uani 1 1 d . . . . .
C1A C 0.319(2) -0.3046(16) 0.4160(18) 0.043(5) Uani 0.202(10) 1 d . U P A 1
H1AA H 0.332447 -0.297108 0.347463 0.064 Uiso 0.202(10) 1 calc R U P A 1
H1AB H 0.207145 -0.271467 0.443535 0.064 Uiso 0.202(10) 1 calc R U P A 1
H1AC H 0.352410 -0.406898 0.445973 0.064 Uiso 0.202(10) 1 calc R U P A 1
C2A C 0.587(2) -0.248(2) 0.3914(19) 0.059(6) Uani 0.202(10) 1 d . U P A 1
H2AA H 0.604485 -0.235227 0.322133 0.088 Uiso 0.202(10) 1 calc R U P A 1
H2AB H 0.629685 -0.349664 0.418200 0.088 Uiso 0.202(10) 1 calc R U P A 1
H2AC H 0.641529 -0.181627 0.406775 0.088 Uiso 0.202(10) 1 calc R U P A 1
C3A C 0.404(3) -0.237(2) 0.5441(13) 0.053(5) Uani 0.202(10) 1 d . U P A 1
H3AA H 0.457154 -0.167053 0.555984 0.080 Uiso 0.202(10) 1 calc R U P A 1
H3AB H 0.454767 -0.337362 0.567714 0.080 Uiso 0.202(10) 1 calc R U P A 1
H3AC H 0.291946 -0.221384 0.577066 0.080 Uiso 0.202(10) 1 calc R U P A 1
C1B C 0.397(4) -0.300(2) 0.3703(19) 0.040(6) Uani 0.139(9) 1 d . U P A 2
H1BA H 0.461363 -0.270873 0.306777 0.059 Uiso 0.139(9) 1 calc R U P A 2
H1BB H 0.285379 -0.282551 0.366556 0.059 Uiso 0.139(9) 1 calc R U P A 2
H1BC H 0.432391 -0.403718 0.395213 0.059 Uiso 0.139(9) 1 calc R U P A 2
C2B C 0.577(3) -0.222(3) 0.440(3) 0.043(7) Uani 0.139(9) 1 d . U P A 2
H2BA H 0.641107 -0.188424 0.377560 0.065 Uiso 0.139(9) 1 calc R U P A 2
H2BB H 0.622557 -0.323812 0.465397 0.065 Uiso 0.139(9) 1 calc R U P A 2
H2BC H 0.577396 -0.159672 0.483683 0.065 Uiso 0.139(9) 1 calc R U P A 2
C3B C 0.323(3) -0.269(2) 0.5426(14) 0.033(6) Uani 0.139(9) 1 d . U P A 2
H3BA H 0.213661 -0.274376 0.543773 0.050 Uiso 0.139(9) 1 calc R U P A 2
H3BB H 0.322328 -0.198777 0.581061 0.050 Uiso 0.139(9) 1 calc R U P A 2
H3BC H 0.378505 -0.365768 0.568632 0.050 Uiso 0.139(9) 1 calc R U P A 2
C1C C 0.5158(9) -0.2895(5) 0.3476(3) 0.0567(19) Uani 0.659(9) 1 d . U P A 3
H1CA H 0.552086 -0.393709 0.372058 0.085 Uiso 0.659(9) 1 calc R U P A 3
H1CB H 0.607769 -0.242198 0.316644 0.085 Uiso 0.659(9) 1 calc R U P A 3
H1CC H 0.450766 -0.279684 0.301356 0.085 Uiso 0.659(9) 1 calc R U P A 3
C2C C 0.5206(9) -0.2242(5) 0.4974(6) 0.0548(19) Uani 0.659(9) 1 d . U P A 3
H2CA H 0.461153 -0.176861 0.550760 0.082 Uiso 0.659(9) 1 calc R U P A 3
H2CB H 0.609769 -0.174924 0.462762 0.082 Uiso 0.659(9) 1 calc R U P A 3
H2CC H 0.560719 -0.327599 0.521732 0.082 Uiso 0.659(9) 1 calc R U P A 3
C3C C 0.2844(6) -0.3036(5) 0.4808(5) 0.0518(17) Uani 0.659(9) 1 d . U P A 3
H3CA H 0.219529 -0.299774 0.435594 0.078 Uiso 0.659(9) 1 calc R U P A 3
H3CB H 0.217568 -0.263147 0.535429 0.078 Uiso 0.659(9) 1 calc R U P A 3
H3CC H 0.332570 -0.405700 0.502550 0.078 Uiso 0.659(9) 1 calc R U P A 3
C11 C 0.4123(3) 0.0304(3) 0.31099(15) 0.0250(5) Uani 1 1 d . . . . .
H11 H 0.499231 -0.017705 0.270363 0.030 Uiso 1 1 calc R U . . .
C12 C 0.1749(3) 0.4135(2) 0.30989(14) 0.0214(4) Uani 1 1 d . . . . .
C13 C 0.2570(3) 0.4827(2) 0.22053(14) 0.0231(5) Uani 1 1 d . . . . .
C14 C 0.2087(3) 0.6330(3) 0.19034(15) 0.0259(5) Uani 1 1 d . . . . .
H14 H 0.263712 0.679270 0.130786 0.031 Uiso 1 1 calc R U . . .
C15 C 0.0842(3) 0.7198(2) 0.24235(15) 0.0254(5) Uani 1 1 d . . . . .
C16 C 0.0068(3) 0.6478(3) 0.32969(16) 0.0281(5) Uani 1 1 d . . . . .
H16 H -0.078601 0.702670 0.367276 0.034 Uiso 1 1 calc R U . . .
C17 C 0.0507(3) 0.4984(3) 0.36331(15) 0.0259(5) Uani 1 1 d . . . . .
H17 H -0.004265 0.453517 0.423315 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4143(3) -0.2139(3) 0.43230(16) 0.0273(5) Uani 1 1 d . . . . .
C19 C 0.0314(3) 0.8833(3) 0.20286(16) 0.0300(5) Uani 1 1 d . . . . .
C20 C -0.0865(4) 0.8968(3) 0.1412(2) 0.0546(8) Uani 1 1 d . . . . .
H20A H -0.035605 0.844129 0.089163 0.082 Uiso 1 1 calc R U . . .
H20B H -0.121301 1.000484 0.114803 0.082 Uiso 1 1 calc R U . . .
H20C H -0.178402 0.854301 0.179933 0.082 Uiso 1 1 calc R U . . .
C21 C -0.0456(5) 0.9688(3) 0.2826(2) 0.0619(11) Uani 1 1 d . . . . .
H21A H -0.144929 0.935997 0.317811 0.093 Uiso 1 1 calc R U . . .
H21B H -0.067898 1.073809 0.255225 0.093 Uiso 1 1 calc R U . . .
H21C H 0.026504 0.951375 0.325919 0.093 Uiso 1 1 calc R U . . .
C22 C 0.1724(4) 0.9545(3) 0.1423(3) 0.0580(9) Uani 1 1 d . . . . .
H22A H 0.253598 0.937529 0.179695 0.087 Uiso 1 1 calc R U . . .
H22B H 0.136413 1.060227 0.122904 0.087 Uiso 1 1 calc R U . . .
H22C H 0.217272 0.911172 0.085657 0.087 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 C6 1.962(2) . ?
Al1 C13 1.963(2) . ?
Al1 N1 1.964(2) . ?
Al1 Br1 2.3106(6) . ?
N1 C5 1.336(3) . ?
N1 C1 1.348(3) . ?
C1 C2 1.370(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.359(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.396(3) . ?
C6 C7 1.410(3) . ?
C7 C8 1.401(3) . ?
C7 C12 1.501(3) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(3) . ?
C10 C18 1.539(3) . ?
C1A C18 1.443(16) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A C18 1.489(19) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A C18 1.600(17) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C1B C18 1.43(2) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B C18 1.47(2) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3B C18 1.645(18) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C1C C18 1.574(5) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C2C C18 1.488(5) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
C3C C18 1.522(5) . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C11 H11 0.9500 . ?
C12 C17 1.398(3) . ?
C12 C13 1.423(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.398(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(3) . ?
C15 C19 1.535(3) . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.524(4) . ?
C19 C21 1.529(3) . ?
C19 C22 1.536(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
C6 Al1 C13 91.61(9) . . ?
C6 Al1 N1 111.21(9) . . ?
C13 Al1 N1 111.11(9) . . ?
C6 Al1 Br1 119.31(7) . . ?
C13 Al1 Br1 119.45(7) . . ?
N1 Al1 Br1 104.09(6) . . ?
C5 N1 C1 117.7(2) . . ?
C5 N1 Al1 125.88(16) . . ?
C1 N1 Al1 116.44(17) . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.6(2) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C11 C6 C7 118.6(2) . . ?
C11 C6 Al1 134.77(17) . . ?
C7 C6 Al1 106.59(16) . . ?
C8 C7 C6 119.0(2) . . ?
C8 C7 C12 123.07(19) . . ?
C6 C7 C12 117.94(19) . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 121.9(2) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 116.8(2) . . ?
C9 C10 C18 120.8(2) . . ?
C11 C10 C18 122.4(2) . . ?
C18 C1A H1AA 109.5 . . ?
C18 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C18 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C18 C2A H2AA 109.5 . . ?
C18 C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C18 C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C18 C3A H3AA 109.5 . . ?
C18 C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C18 C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C18 C1B H1BA 109.5 . . ?
C18 C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C18 C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C18 C2B H2BA 109.5 . . ?
C18 C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
C18 C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C18 C3B H3BA 109.5 . . ?
C18 C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
C18 C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C18 C1C H1CA 109.5 . . ?
C18 C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
C18 C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C18 C2C H2CA 109.5 . . ?
C18 C2C H2CB 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
C18 C2C H2CC 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C18 C3C H3CA 109.5 . . ?
C18 C3C H3CB 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
C18 C3C H3CC 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C6 C11 C10 123.1(2) . . ?
C6 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C17 C12 C13 118.9(2) . . ?
C17 C12 C7 123.8(2) . . ?
C13 C12 C7 117.30(19) . . ?
C14 C13 C12 117.99(19) . . ?
C14 C13 Al1 135.52(17) . . ?
C12 C13 Al1 106.43(15) . . ?
C13 C14 C15 124.0(2) . . ?
C13 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
C16 C15 C14 116.2(2) . . ?
C16 C15 C19 122.2(2) . . ?
C14 C15 C19 121.5(2) . . ?
C17 C16 C15 122.1(2) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C12 120.8(2) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C1B C18 C2B 115.4(18) . . ?
C1A C18 C2A 115.7(12) . . ?
C2C C18 C3C 110.8(4) . . ?
C1B C18 C10 109.5(8) . . ?
C1A C18 C10 109.2(6) . . ?
C2B C18 C10 107.4(10) . . ?
C2C C18 C10 109.2(3) . . ?
C2A C18 C10 111.0(7) . . ?
C3C C18 C10 111.9(2) . . ?
C2C C18 C1C 107.4(4) . . ?
C3C C18 C1C 105.3(4) . . ?
C10 C18 C1C 112.1(2) . . ?
C1A C18 C3A 109.3(13) . . ?
C2A C18 C3A 104.3(13) . . ?
C10 C18 C3A 106.9(6) . . ?
C1B C18 C3B 111.5(16) . . ?
C2B C18 C3B 103.5(16) . . ?
C10 C18 C3B 109.2(7) . . ?
C20 C19 C21 109.8(3) . . ?
C20 C19 C15 108.1(2) . . ?
C21 C19 C15 111.6(2) . . ?
C20 C19 C22 109.1(2) . . ?
C21 C19 C22 106.7(3) . . ?
C15 C19 C22 111.5(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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 N1 C1 C2 0.0(5) . . . . ?
Al1 N1 C1 C2 179.4(3) . . . . ?
N1 C1 C2 C3 -0.5(6) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C1 N1 C5 C4 0.3(4) . . . . ?
Al1 N1 C5 C4 -178.99(19) . . . . ?
C3 C4 C5 N1 -0.2(4) . . . . ?
C11 C6 C7 C8 -2.5(3) . . . . ?
Al1 C6 C7 C8 177.23(17) . . . . ?
C11 C6 C7 C12 177.7(2) . . . . ?
Al1 C6 C7 C12 -2.6(2) . . . . ?
C6 C7 C8 C9 2.4(3) . . . . ?
C12 C7 C8 C9 -177.8(2) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C8 C9 C10 C11 -1.6(3) . . . . ?
C8 C9 C10 C18 176.4(2) . . . . ?
C7 C6 C11 C10 0.6(3) . . . . ?
Al1 C6 C11 C10 -179.01(18) . . . . ?
C9 C10 C11 C6 1.4(3) . . . . ?
C18 C10 C11 C6 -176.5(2) . . . . ?
C8 C7 C12 C17 0.8(3) . . . . ?
C6 C7 C12 C17 -179.4(2) . . . . ?
C8 C7 C12 C13 -179.7(2) . . . . ?
C6 C7 C12 C13 0.1(3) . . . . ?
C17 C12 C13 C14 -0.2(3) . . . . ?
C7 C12 C13 C14 -179.7(2) . . . . ?
C17 C12 C13 Al1 -178.06(17) . . . . ?
C7 C12 C13 Al1 2.4(2) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
Al1 C13 C14 C15 176.88(19) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C13 C14 C15 C19 -176.9(2) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C19 C15 C16 C17 177.2(2) . . . . ?
C15 C16 C17 C12 -0.5(4) . . . . ?
C13 C12 C17 C16 0.5(3) . . . . ?
C7 C12 C17 C16 -180.0(2) . . . . ?
C9 C10 C18 C1B 116.8(17) . . . . ?
C11 C10 C18 C1B -65.3(17) . . . . ?
C9 C10 C18 C1A 80.9(11) . . . . ?
C11 C10 C18 C1A -101.2(11) . . . . ?
C9 C10 C18 C2B -117.1(18) . . . . ?
C11 C10 C18 C2B 60.8(18) . . . . ?
C9 C10 C18 C2C -81.2(5) . . . . ?
C11 C10 C18 C2C 96.7(4) . . . . ?
C9 C10 C18 C2A -150.4(13) . . . . ?
C11 C10 C18 C2A 27.5(13) . . . . ?
C9 C10 C18 C3C 41.8(4) . . . . ?
C11 C10 C18 C3C -140.3(4) . . . . ?
C9 C10 C18 C1C 159.9(4) . . . . ?
C11 C10 C18 C1C -22.2(4) . . . . ?
C9 C10 C18 C3A -37.2(12) . . . . ?
C11 C10 C18 C3A 140.7(12) . . . . ?
C9 C10 C18 C3B -5.5(12) . . . . ?
C11 C10 C18 C3B 172.4(12) . . . . ?
C16 C15 C19 C20 -91.5(3) . . . . ?
C14 C15 C19 C20 85.5(3) . . . . ?
C16 C15 C19 C21 29.3(4) . . . . ?
C14 C15 C19 C21 -153.7(3) . . . . ?
C16 C15 C19 C22 148.6(3) . . . . ?
C14 C15 C19 C22 -34.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5 Br1 0.95 2.97 3.532(3) 119.3 . yes

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.345
_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_beta-trans-2_2_wa3233-AV
_database_code_depnum_ccdc_archive 'CCDC 2394334'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_beta-trans-2_2_wa3233-AV 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H54 Al2'
_chemical_formula_sum            'C42 H54 Al2'
_chemical_formula_weight         612.81

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'

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

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

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

_cell_length_a                   9.2544(11)
_cell_length_b                   12.0149(11)
_cell_length_c                   17.0828(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.972(10)
_cell_angle_gamma                90
_cell_volume                     1899.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6055
_cell_measurement_theta_min      4.5550
_cell_measurement_theta_max      25.5570

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_T_min  0.77320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            23747
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.044
_diffrn_reflns_theta_max         25.734
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3608
_reflns_number_gt                2611
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
'Refined as a 2-component pseudo-merohedry twin.,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)+(0.1195P)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         3608
_refine_ls_number_parameters     222
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1725
_refine_ls_wR_factor_gt          0.1637
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.967
_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
Al1 Al 0.53712(11) 0.40258(7) 0.53095(6) 0.0287(3) Uani 1 1 d . . . . .
C1 C 0.7012(4) 0.3699(3) 0.6000(2) 0.0466(10) Uani 1 1 d . . . . .
H1A H 0.747053 0.439731 0.616639 0.070 Uiso 1 1 calc R U . . .
H1B H 0.771287 0.324324 0.571970 0.070 Uiso 1 1 calc R U . . .
H1C H 0.667822 0.329337 0.646005 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3789(4) 0.5133(3) 0.56948(19) 0.0310(7) Uani 1 1 d . . . . .
C12 C 0.2466(4) 0.4537(2) 0.55885(18) 0.0288(7) Uani 1 1 d . . . . .
C13 C 0.1284(4) 0.4862(3) 0.6016(2) 0.0350(8) Uani 1 1 d . . . . .
H13 H 0.037678 0.451149 0.592463 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1403(4) 0.5696(3) 0.6578(2) 0.0400(9) Uani 1 1 d . . . . .
H14 H 0.056627 0.590754 0.685595 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2713(4) 0.6236(3) 0.6750(2) 0.0368(9) Uani 1 1 d . . . . .
C16 C 0.3876(4) 0.5943(3) 0.6290(2) 0.0336(8) Uani 1 1 d . . . . .
H16 H 0.477479 0.630662 0.638150 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3802(4) 0.3044(3) 0.49329(19) 0.0306(7) Uani 1 1 d . . . . .
C22 C 0.2450(4) 0.3526(3) 0.50913(18) 0.0295(7) Uani 1 1 d . . . . .
C23 C 0.1180(4) 0.3003(3) 0.4836(2) 0.0357(8) Uani 1 1 d . . . . .
H23 H 0.027079 0.334303 0.492620 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1242(4) 0.1985(3) 0.4452(2) 0.0395(9) Uani 1 1 d . . . . .
H24 H 0.036824 0.164126 0.427995 0.047 Uiso 1 1 calc R U . . .
C25 C 0.2548(4) 0.1459(3) 0.4311(2) 0.0344(8) Uani 1 1 d . . . . .
C26 C 0.3812(4) 0.2015(2) 0.45471(18) 0.0315(7) Uani 1 1 d . . . . .
H26 H 0.471723 0.167988 0.444048 0.038 Uiso 1 1 calc R U . . .
C151 C 0.2860(4) 0.7074(3) 0.7428(2) 0.0510(11) Uani 1 1 d D . . . .
C251 C 0.2560(4) 0.0301(3) 0.3926(2) 0.0420(9) Uani 1 1 d . . . . .
C252 C 0.1721(8) -0.0504(4) 0.4405(4) 0.097(2) Uani 1 1 d . U . . .
H25A H 0.218181 -0.058110 0.492317 0.146 Uiso 1 1 calc R U . . .
H25B H 0.169868 -0.122981 0.414351 0.146 Uiso 1 1 calc R U . . .
H25C H 0.073096 -0.022994 0.446372 0.146 Uiso 1 1 calc R U . . .
C253 C 0.1892(7) 0.0409(5) 0.3100(3) 0.0866(18) Uani 1 1 d . . . . .
H25D H 0.085920 0.057764 0.313837 0.130 Uiso 1 1 calc R U . . .
H25E H 0.201579 -0.029221 0.281608 0.130 Uiso 1 1 calc R U . . .
H25F H 0.237407 0.101085 0.281841 0.130 Uiso 1 1 calc R U . . .
C254 C 0.4053(5) -0.0166(4) 0.3826(4) 0.0744(16) Uani 1 1 d . . . . .
H25G H 0.459336 0.030859 0.346744 0.112 Uiso 1 1 calc R U . . .
H25H H 0.398275 -0.091995 0.360880 0.112 Uiso 1 1 calc R U . . .
H25I H 0.455519 -0.019234 0.433488 0.112 Uiso 1 1 calc R U . . .
C152 C 0.2605(8) 0.6448(5) 0.8198(3) 0.087(2) Uani 0.9 1 d D . P A 1
H15A H 0.159930 0.619503 0.821223 0.130 Uiso 0.9 1 calc R U P A 1
H15B H 0.280046 0.694701 0.864109 0.130 Uiso 0.9 1 calc R U P A 1
H15C H 0.325265 0.580414 0.823112 0.130 Uiso 0.9 1 calc R U P A 1
C153 C 0.1803(9) 0.8008(6) 0.7305(5) 0.104(3) Uani 0.9 1 d D U P A 1
H15D H 0.201360 0.839187 0.681378 0.156 Uiso 0.9 1 calc R U P A 1
H15E H 0.188706 0.853429 0.774153 0.156 Uiso 0.9 1 calc R U P A 1
H15F H 0.081954 0.770685 0.727942 0.156 Uiso 0.9 1 calc R U P A 1
C154 C 0.4396(6) 0.7515(5) 0.7542(3) 0.0694(15) Uani 0.9 1 d D . P A 1
H15G H 0.506057 0.688972 0.762624 0.104 Uiso 0.9 1 calc R U P A 1
H15H H 0.443476 0.800944 0.799797 0.104 Uiso 0.9 1 calc R U P A 1
H15I H 0.467908 0.792907 0.707453 0.104 Uiso 0.9 1 calc R U P A 1
C155 C 0.1353(19) 0.731(3) 0.7733(19) 0.039(8) Uiso 0.1 1 d D . P A 2
H15J H 0.067195 0.738685 0.729056 0.059 Uiso 0.1 1 calc R U P A 2
H15K H 0.136994 0.800593 0.803527 0.059 Uiso 0.1 1 calc R U P A 2
H15L H 0.104806 0.669832 0.806964 0.059 Uiso 0.1 1 calc R U P A 2
C156 C 0.274(3) 0.8154(16) 0.6953(16) 0.029(7) Uiso 0.1 1 d D . P A 2
H15M H 0.363965 0.828499 0.667723 0.044 Uiso 0.1 1 calc R U P A 2
H15N H 0.255030 0.877756 0.730709 0.044 Uiso 0.1 1 calc R U P A 2
H15O H 0.193710 0.808862 0.657173 0.044 Uiso 0.1 1 calc R U P A 2
C157 C 0.408(4) 0.681(4) 0.800(2) 0.059(11) Uiso 0.1 1 d D . P A 2
H15P H 0.403573 0.602554 0.815115 0.088 Uiso 0.1 1 calc R U P A 2
H15Q H 0.399718 0.727933 0.846630 0.088 Uiso 0.1 1 calc R U P A 2
H15R H 0.501193 0.695881 0.775128 0.088 Uiso 0.1 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C1 1.946(4) . ?
Al1 C21 1.971(3) . ?
Al1 C11 2.093(3) . ?
Al1 C11 2.148(3) 3_666 ?
Al1 Al1 2.6543(18) 3_666 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C16 1.409(4) . ?
C11 C12 1.427(5) . ?
C12 C13 1.382(5) . ?
C12 C22 1.483(4) . ?
C13 C14 1.391(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(5) . ?
C15 C151 1.539(5) . ?
C16 H16 0.9500 . ?
C21 C26 1.401(4) . ?
C21 C22 1.409(5) . ?
C22 C23 1.396(5) . ?
C23 C24 1.389(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(5) . ?
C25 C251 1.538(5) . ?
C26 H26 0.9500 . ?
C151 C153 1.501(5) . ?
C151 C157 1.517(9) . ?
C151 C155 1.525(9) . ?
C151 C154 1.526(5) . ?
C151 C156 1.533(9) . ?
C151 C152 1.537(6) . ?
C251 C252 1.494(6) . ?
C251 C254 1.504(6) . ?
C251 C253 1.537(6) . ?
C252 H25A 0.9800 . ?
C252 H25B 0.9800 . ?
C252 H25C 0.9800 . ?
C253 H25D 0.9800 . ?
C253 H25E 0.9800 . ?
C253 H25F 0.9800 . ?
C254 H25G 0.9800 . ?
C254 H25H 0.9800 . ?
C254 H25I 0.9800 . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C154 H15I 0.9800 . ?
C155 H15J 0.9800 . ?
C155 H15K 0.9800 . ?
C155 H15L 0.9800 . ?
C156 H15M 0.9800 . ?
C156 H15N 0.9800 . ?
C156 H15O 0.9800 . ?
C157 H15P 0.9800 . ?
C157 H15Q 0.9800 . ?
C157 H15R 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
C1 Al1 C21 129.80(15) . . ?
C1 Al1 C11 118.71(17) . . ?
C21 Al1 C11 88.15(13) . . ?
C1 Al1 C11 106.82(17) . 3_666 ?
C21 Al1 C11 107.19(13) . 3_666 ?
C11 Al1 C11 102.52(12) . 3_666 ?
C1 Al1 Al1 127.81(13) . 3_666 ?
C21 Al1 Al1 102.34(11) . 3_666 ?
C11 Al1 Al1 52.19(9) . 3_666 ?
C11 Al1 Al1 50.33(9) 3_666 3_666 ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C11 C12 118.5(3) . . ?
C16 C11 Al1 129.4(3) . . ?
C12 C11 Al1 104.1(2) . . ?
C16 C11 Al1 103.6(2) . 3_666 ?
C12 C11 Al1 117.1(2) . 3_666 ?
Al1 C11 Al1 77.48(12) . 3_666 ?
C13 C12 C11 118.4(3) . . ?
C13 C12 C22 122.3(3) . . ?
C11 C12 C22 119.0(3) . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 122.4(3) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 116.1(3) . . ?
C16 C15 C151 122.1(3) . . ?
C14 C15 C151 121.7(3) . . ?
C15 C16 C11 123.2(3) . . ?
C15 C16 H16 118.4 . . ?
C11 C16 H16 118.4 . . ?
C26 C21 C22 117.8(3) . . ?
C26 C21 Al1 132.2(3) . . ?
C22 C21 Al1 110.1(2) . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 C12 123.2(3) . . ?
C21 C22 C12 116.5(3) . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 117.3(3) . . ?
C24 C25 C251 119.9(3) . . ?
C26 C25 C251 122.9(3) . . ?
C21 C26 C25 123.0(3) . . ?
C21 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C157 C151 C155 120(2) . . ?
C153 C151 C154 111.2(5) . . ?
C157 C151 C156 124(2) . . ?
C155 C151 C156 87.8(7) . . ?
C153 C151 C152 112.1(5) . . ?
C154 C151 C152 102.5(4) . . ?
C153 C151 C15 109.6(4) . . ?
C157 C151 C15 113.8(18) . . ?
C155 C151 C15 108.1(14) . . ?
C154 C151 C15 113.2(3) . . ?
C156 C151 C15 98.7(13) . . ?
C152 C151 C15 108.1(3) . . ?
C252 C251 C254 107.9(4) . . ?
C252 C251 C253 110.7(4) . . ?
C254 C251 C253 106.4(4) . . ?
C252 C251 C25 110.1(3) . . ?
C254 C251 C25 113.6(3) . . ?
C253 C251 C25 108.1(3) . . ?
C251 C252 H25A 109.5 . . ?
C251 C252 H25B 109.5 . . ?
H25A C252 H25B 109.5 . . ?
C251 C252 H25C 109.5 . . ?
H25A C252 H25C 109.5 . . ?
H25B C252 H25C 109.5 . . ?
C251 C253 H25D 109.5 . . ?
C251 C253 H25E 109.5 . . ?
H25D C253 H25E 109.5 . . ?
C251 C253 H25F 109.5 . . ?
H25D C253 H25F 109.5 . . ?
H25E C253 H25F 109.5 . . ?
C251 C254 H25G 109.5 . . ?
C251 C254 H25H 109.5 . . ?
H25G C254 H25H 109.5 . . ?
C251 C254 H25I 109.5 . . ?
H25G C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C151 C154 H15G 109.5 . . ?
C151 C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
C151 C155 H15J 109.5 . . ?
C151 C155 H15K 109.5 . . ?
H15J C155 H15K 109.5 . . ?
C151 C155 H15L 109.5 . . ?
H15J C155 H15L 109.5 . . ?
H15K C155 H15L 109.5 . . ?
C151 C156 H15M 109.5 . . ?
C151 C156 H15N 109.5 . . ?
H15M C156 H15N 109.5 . . ?
C151 C156 H15O 109.5 . . ?
H15M C156 H15O 109.5 . . ?
H15N C156 H15O 109.5 . . ?
C151 C157 H15P 109.5 . . ?
C151 C157 H15Q 109.5 . . ?
H15P C157 H15Q 109.5 . . ?
C151 C157 H15R 109.5 . . ?
H15P C157 H15R 109.5 . . ?
H15Q C157 H15R 109.5 . . ?

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
C16 C11 C12 C13 6.8(5) . . . . ?
Al1 C11 C12 C13 158.6(3) . . . . ?
Al1 C11 C12 C13 -118.4(3) 3_666 . . . ?
C16 C11 C12 C22 -166.8(3) . . . . ?
Al1 C11 C12 C22 -15.0(3) . . . . ?
Al1 C11 C12 C22 67.9(3) 3_666 . . . ?
C11 C12 C13 C14 -4.6(5) . . . . ?
C22 C12 C13 C14 168.8(3) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C13 C14 C15 C16 4.1(5) . . . . ?
C13 C14 C15 C151 -173.9(3) . . . . ?
C14 C15 C16 C11 -1.6(5) . . . . ?
C151 C15 C16 C11 176.4(3) . . . . ?
C12 C11 C16 C15 -3.8(5) . . . . ?
Al1 C11 C16 C15 -147.4(3) . . . . ?
Al1 C11 C16 C15 127.8(3) 3_666 . . . ?
C26 C21 C22 C23 -2.7(4) . . . . ?
Al1 C21 C22 C23 176.5(2) . . . . ?
C26 C21 C22 C12 172.3(3) . . . . ?
Al1 C21 C22 C12 -8.5(3) . . . . ?
C13 C12 C22 C23 18.6(5) . . . . ?
C11 C12 C22 C23 -168.1(3) . . . . ?
C13 C12 C22 C21 -156.3(3) . . . . ?
C11 C12 C22 C21 17.1(4) . . . . ?
C21 C22 C23 C24 2.4(5) . . . . ?
C12 C22 C23 C24 -172.3(3) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 -2.4(5) . . . . ?
C23 C24 C25 C251 176.4(3) . . . . ?
C22 C21 C26 C25 0.4(5) . . . . ?
Al1 C21 C26 C25 -178.5(3) . . . . ?
C24 C25 C26 C21 2.1(5) . . . . ?
C251 C25 C26 C21 -176.7(3) . . . . ?
C16 C15 C151 C153 123.6(6) . . . . ?
C14 C15 C151 C153 -58.5(6) . . . . ?
C16 C15 C151 C157 -52(2) . . . . ?
C14 C15 C151 C157 126(2) . . . . ?
C16 C15 C151 C155 172.7(12) . . . . ?
C14 C15 C151 C155 -9.4(12) . . . . ?
C16 C15 C151 C154 -1.1(5) . . . . ?
C14 C15 C151 C154 176.8(4) . . . . ?
C16 C15 C151 C156 82.3(11) . . . . ?
C14 C15 C151 C156 -99.9(11) . . . . ?
C16 C15 C151 C152 -113.9(5) . . . . ?
C14 C15 C151 C152 63.9(5) . . . . ?
C24 C25 C251 C252 -57.9(5) . . . . ?
C26 C25 C251 C252 120.9(5) . . . . ?
C24 C25 C251 C254 -179.0(4) . . . . ?
C26 C25 C251 C254 -0.3(6) . . . . ?
C24 C25 C251 C253 63.1(5) . . . . ?
C26 C25 C251 C253 -118.1(4) . . . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.054


####################################################################### 
# 
# 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_2_wa3277
_database_code_depnum_ccdc_archive 'CCDC 2394337'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_3_2_wa3277          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H48 Al4 Br8'
_chemical_formula_sum            'C40 H48 Al4 Br8'
_chemical_formula_weight         1275.98

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'
Br Br -0.2901 2.4595 '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                   10.6406(6)
_cell_length_b                   11.0267(8)
_cell_length_c                   11.4135(7)
_cell_angle_alpha                106.286(6)
_cell_angle_beta                 94.576(5)
_cell_angle_gamma                104.445(6)
_cell_volume                     1228.53(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3392
_cell_measurement_theta_min      3.7480
_cell_measurement_theta_max      27.4040

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    6.626
_shelx_estimated_absorpt_T_min   0.258
_shelx_estimated_absorpt_T_max   0.692
_exptl_absorpt_correction_T_min  0.54949
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            11856
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.678
_diffrn_reflns_theta_max         27.499
_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             5615
_reflns_number_gt                4214
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5615
_refine_ls_number_parameters     271
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.027
_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
Br1 Br 0.86390(5) 0.83147(5) 0.86578(4) 0.04219(15) Uani 1 1 d . . . . .
Br2 Br 0.60303(4) 0.51268(4) 0.67865(4) 0.03042(12) Uani 1 1 d . . . . .
Br3 Br 0.14595(4) 0.68841(5) 0.33124(4) 0.03988(14) Uani 1 1 d . . . . .
Br4 Br 0.10023(4) 0.39225(4) 0.43260(4) 0.02843(12) Uani 1 1 d . . . . .
Al1 Al 0.74941(12) 0.71978(13) 0.67435(11) 0.0249(3) Uani 1 1 d . . . . .
Al2 Al 0.25963(11) 0.59984(13) 0.44411(11) 0.0245(3) Uani 1 1 d . . . . .
C11 C 0.6767(4) 0.7906(4) 0.5552(4) 0.0239(9) Uani 1 1 d . . . . .
C12 C 0.7474(4) 0.8209(4) 0.4635(4) 0.0257(10) Uani 1 1 d . . . . .
H12 H 0.833901 0.811648 0.465295 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6991(4) 0.8635(4) 0.3702(4) 0.0234(9) Uani 1 1 d . . . . .
C14 C 0.5718(4) 0.8740(4) 0.3685(4) 0.0296(10) Uani 1 1 d . . . . .
H14 H 0.534321 0.901570 0.305748 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4985(4) 0.8445(4) 0.4575(4) 0.0285(10) Uani 1 1 d . . . . .
H15 H 0.411289 0.851711 0.453809 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5492(4) 0.8047(4) 0.5516(4) 0.0242(10) Uani 1 1 d . . . . .
C17 C 0.7841(4) 0.8992(5) 0.2772(4) 0.0327(11) Uani 1 1 d D . . . .
C21 C 0.3422(4) 0.6879(4) 0.6168(4) 0.0234(9) Uani 1 1 d . . . . .
C22 C 0.2777(4) 0.6603(4) 0.7125(4) 0.0246(9) Uani 1 1 d . . . . .
H22 H 0.192071 0.600147 0.691454 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3335(4) 0.7171(4) 0.8383(4) 0.0276(10) Uani 1 1 d . . . . .
C24 C 0.4600(4) 0.8058(4) 0.8644(4) 0.0294(11) Uani 1 1 d . . . . .
H24 H 0.501053 0.847610 0.948179 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5257(4) 0.8337(4) 0.7726(4) 0.0289(11) Uani 1 1 d . . . . .
H25 H 0.611055 0.894461 0.794397 0.035 Uiso 1 1 calc R U . . .
C26 C 0.4705(4) 0.7750(4) 0.6471(4) 0.0233(9) Uani 1 1 d . . . . .
C27 C 0.2638(5) 0.6865(5) 0.9429(4) 0.0350(12) Uani 1 1 d . . . . .
C271 C 0.1257(5) 0.5974(6) 0.8985(5) 0.0600(19) Uani 1 1 d . . . . .
H27A H 0.073880 0.639052 0.855889 0.090 Uiso 1 1 calc R U . . .
H27B H 0.085750 0.581961 0.969380 0.090 Uiso 1 1 calc R U . . .
H27C H 0.127540 0.513176 0.841267 0.090 Uiso 1 1 calc R U . . .
C272 C 0.2593(7) 0.8147(6) 1.0362(5) 0.068(2) Uani 1 1 d . . . . .
H27D H 0.347725 0.876649 1.060368 0.102 Uiso 1 1 calc R U . . .
H27E H 0.227455 0.796443 1.109435 0.102 Uiso 1 1 calc R U . . .
H27F H 0.199800 0.853311 0.998495 0.102 Uiso 1 1 calc R U . . .
C273 C 0.3415(6) 0.6228(7) 1.0105(6) 0.069(2) Uani 1 1 d . . . . .
H27G H 0.334293 0.533523 0.957634 0.103 Uiso 1 1 calc R U . . .
H27H H 0.306707 0.618324 1.086600 0.103 Uiso 1 1 calc R U . . .
H27I H 0.433984 0.674990 1.031170 0.103 Uiso 1 1 calc R U . . .
C17A C 0.9173(8) 0.9910(12) 0.3402(8) 0.076(4) Uani 0.7 1 d D . P A 1
H17A H 0.906625 1.067770 0.402709 0.115 Uiso 0.7 1 calc R U P A 1
H17B H 0.965765 1.020011 0.278865 0.115 Uiso 0.7 1 calc R U P A 1
H17C H 0.966153 0.944920 0.380190 0.115 Uiso 0.7 1 calc R U P A 1
C18A C 0.8068(11) 0.7692(9) 0.1959(8) 0.063(3) Uani 0.7 1 d D . P A 1
H18A H 0.846249 0.728118 0.249209 0.095 Uiso 0.7 1 calc R U P A 1
H18B H 0.865942 0.789299 0.138037 0.095 Uiso 0.7 1 calc R U P A 1
H18C H 0.722398 0.708509 0.149412 0.095 Uiso 0.7 1 calc R U P A 1
C19A C 0.7235(11) 0.9569(9) 0.1917(8) 0.048(3) Uani 0.7 1 d D . P A 1
H19A H 0.639179 0.894968 0.146513 0.071 Uiso 0.7 1 calc R U P A 1
H19B H 0.782491 0.973994 0.132783 0.071 Uiso 0.7 1 calc R U P A 1
H19C H 0.709045 1.039790 0.239551 0.071 Uiso 0.7 1 calc R U P A 1
C17B C 0.843(2) 1.0505(14) 0.327(2) 0.068(7) Uani 0.3 1 d D . P A 2
H17D H 0.771455 1.092432 0.328159 0.102 Uiso 0.3 1 calc R U P A 2
H17E H 0.903230 1.079514 0.273743 0.102 Uiso 0.3 1 calc R U P A 2
H17F H 0.890188 1.075376 0.411383 0.102 Uiso 0.3 1 calc R U P A 2
C18B C 0.8974(19) 0.843(2) 0.263(2) 0.066(6) Uani 0.3 1 d D U P A 2
H18D H 0.947791 0.860887 0.344937 0.099 Uiso 0.3 1 calc R U P A 2
H18E H 0.954188 0.883308 0.212698 0.099 Uiso 0.3 1 calc R U P A 2
H18F H 0.865005 0.747490 0.222736 0.099 Uiso 0.3 1 calc R U P A 2
C19B C 0.705(3) 0.877(3) 0.1545(16) 0.093(13) Uani 0.3 1 d D . P A 2
H19D H 0.657973 0.783567 0.117866 0.140 Uiso 0.3 1 calc R U P A 2
H19E H 0.763715 0.905478 0.099308 0.140 Uiso 0.3 1 calc R U P A 2
H19F H 0.641314 0.928767 0.166222 0.140 Uiso 0.3 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Al1 2.2566(12) . ?
Br2 Al2 2.4278(13) 2_666 ?
Br2 Al1 2.4380(14) . ?
Br3 Al2 2.2634(15) . ?
Br4 Al2 2.4480(14) . ?
Br4 Al1 2.4551(13) 2_666 ?
Al1 C11 1.945(5) . ?
Al2 C21 1.956(4) . ?
C11 C16 1.402(6) . ?
C11 C12 1.404(6) . ?
C12 C13 1.390(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(6) . ?
C13 C17 1.520(6) . ?
C14 C15 1.390(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(7) . ?
C15 H15 0.9500 . ?
C16 C26 1.485(6) . ?
C17 C18B 1.488(13) . ?
C17 C19A 1.492(9) . ?
C17 C19B 1.499(14) . ?
C17 C17A 1.505(7) . ?
C17 C17B 1.545(13) . ?
C17 C18A 1.561(8) . ?
C21 C22 1.399(6) . ?
C21 C26 1.410(5) . ?
C22 C23 1.408(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(6) . ?
C23 C27 1.527(6) . ?
C24 C25 1.368(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(5) . ?
C25 H25 0.9500 . ?
C27 C273 1.504(8) . ?
C27 C271 1.504(6) . ?
C27 C272 1.527(7) . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C273 H27G 0.9800 . ?
C273 H27H 0.9800 . ?
C273 H27I 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 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
Al2 Br2 Al1 87.86(5) 2_666 . ?
Al2 Br4 Al1 87.02(4) . 2_666 ?
C11 Al1 Br1 127.83(13) . . ?
C11 Al1 Br2 112.69(12) . . ?
Br1 Al1 Br2 108.89(6) . . ?
C11 Al1 Br4 104.53(13) . 2_666 ?
Br1 Al1 Br4 103.97(5) . 2_666 ?
Br2 Al1 Br4 92.13(5) . 2_666 ?
C21 Al2 Br3 124.14(15) . . ?
C21 Al2 Br2 112.64(13) . 2_666 ?
Br3 Al2 Br2 110.83(5) . 2_666 ?
C21 Al2 Br4 108.03(15) . . ?
Br3 Al2 Br4 103.25(5) . . ?
Br2 Al2 Br4 92.55(5) 2_666 . ?
C16 C11 C12 117.3(4) . . ?
C16 C11 Al1 121.9(3) . . ?
C12 C11 Al1 120.7(3) . . ?
C13 C12 C11 124.3(4) . . ?
C13 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
C14 C13 C12 116.7(4) . . ?
C14 C13 C17 122.4(4) . . ?
C12 C13 C17 120.9(4) . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C11 119.1(4) . . ?
C15 C16 C26 121.3(4) . . ?
C11 C16 C26 119.5(4) . . ?
C18B C17 C19B 111.9(15) . . ?
C19A C17 C17A 109.2(7) . . ?
C18B C17 C13 115.8(9) . . ?
C19A C17 C13 114.4(6) . . ?
C19B C17 C13 112.7(12) . . ?
C17A C17 C13 111.5(5) . . ?
C18B C17 C17B 106.5(13) . . ?
C19B C17 C17B 103.4(17) . . ?
C13 C17 C17B 105.3(8) . . ?
C19A C17 C18A 107.2(5) . . ?
C17A C17 C18A 107.0(7) . . ?
C13 C17 C18A 107.2(5) . . ?
C22 C21 C26 118.7(3) . . ?
C22 C21 Al2 120.5(3) . . ?
C26 C21 Al2 120.7(3) . . ?
C21 C22 C23 123.3(4) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C24 C23 C22 116.1(4) . . ?
C24 C23 C27 120.5(4) . . ?
C22 C23 C27 123.4(4) . . ?
C25 C24 C23 121.8(4) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 121.8(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 118.2(4) . . ?
C25 C26 C16 119.2(3) . . ?
C21 C26 C16 122.5(3) . . ?
C273 C27 C271 108.9(5) . . ?
C273 C27 C23 109.3(4) . . ?
C271 C27 C23 113.1(4) . . ?
C273 C27 C272 107.1(5) . . ?
C271 C27 C272 108.6(5) . . ?
C23 C27 C272 109.5(5) . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C27 C272 H27D 109.5 . . ?
C27 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C27 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C27 C273 H27G 109.5 . . ?
C27 C273 H27H 109.5 . . ?
H27G C273 H27H 109.5 . . ?
C27 C273 H27I 109.5 . . ?
H27G C273 H27I 109.5 . . ?
H27H C273 H27I 109.5 . . ?
C17 C17A H17A 109.5 . . ?
C17 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C17 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C17B H17D 109.5 . . ?
C17 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C17 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?

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
C16 C11 C12 C13 0.0(6) . . . . ?
Al1 C11 C12 C13 175.6(3) . . . . ?
C11 C12 C13 C14 -1.1(6) . . . . ?
C11 C12 C13 C17 177.7(4) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C17 C13 C14 C15 -177.9(4) . . . . ?
C13 C14 C15 C16 0.5(6) . . . . ?
C14 C15 C16 C11 -1.7(6) . . . . ?
C14 C15 C16 C26 179.2(4) . . . . ?
C12 C11 C16 C15 1.4(6) . . . . ?
Al1 C11 C16 C15 -174.2(3) . . . . ?
C12 C11 C16 C26 -179.5(3) . . . . ?
Al1 C11 C16 C26 4.9(5) . . . . ?
C14 C13 C17 C18B -160.5(12) . . . . ?
C12 C13 C17 C18B 20.7(13) . . . . ?
C14 C13 C17 C19A 5.1(7) . . . . ?
C12 C13 C17 C19A -173.7(5) . . . . ?
C14 C13 C17 C19B -29.9(15) . . . . ?
C12 C13 C17 C19B 151.4(15) . . . . ?
C14 C13 C17 C17A 129.6(7) . . . . ?
C12 C13 C17 C17A -49.2(8) . . . . ?
C14 C13 C17 C17B 82.1(11) . . . . ?
C12 C13 C17 C17B -96.6(12) . . . . ?
C14 C13 C17 C18A -113.6(6) . . . . ?
C12 C13 C17 C18A 67.6(6) . . . . ?
C26 C21 C22 C23 1.2(7) . . . . ?
Al2 C21 C22 C23 178.0(4) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C21 C22 C23 C27 -179.5(5) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C27 C23 C24 C25 179.0(5) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
C24 C25 C26 C21 1.7(7) . . . . ?
C24 C25 C26 C16 -177.2(5) . . . . ?
C22 C21 C26 C25 -2.2(7) . . . . ?
Al2 C21 C26 C25 -178.9(3) . . . . ?
C22 C21 C26 C16 176.7(4) . . . . ?
Al2 C21 C26 C16 0.0(6) . . . . ?
C15 C16 C26 C25 -129.4(4) . . . . ?
C11 C16 C26 C25 51.5(6) . . . . ?
C15 C16 C26 C21 51.7(6) . . . . ?
C11 C16 C26 C21 -127.4(4) . . . . ?
C24 C23 C27 C273 -62.6(6) . . . . ?
C22 C23 C27 C273 117.2(5) . . . . ?
C24 C23 C27 C271 175.8(5) . . . . ?
C22 C23 C27 C271 -4.4(7) . . . . ?
C24 C23 C27 C272 54.4(6) . . . . ?
C22 C23 C27 C272 -125.7(5) . . . . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.115


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

data_alpha-trans-2_2_wa3317
_database_code_depnum_ccdc_archive 'CCDC 2394333'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_alpha-trans-2_2_wa3317 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         39 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H54 Al2'
_chemical_formula_sum            'C42 H54 Al2'
_chemical_formula_weight         612.81

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'

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

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

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

_cell_length_a                   13.1587(8)
_cell_length_b                   14.9947(10)
_cell_length_c                   15.6441(9)
_cell_angle_alpha                73.852(5)
_cell_angle_beta                 71.308(5)
_cell_angle_gamma                88.245(5)
_cell_volume                     2802.8(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7940
_cell_measurement_theta_min      4.0920
_cell_measurement_theta_max      27.4420

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.510
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.104
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_T_min  0.72061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            27580
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.932
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10585
_reflns_number_gt                8133
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+0.2407P] 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         10585
_refine_ls_number_parameters     631
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1442
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.039
_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
Al1 Al -0.08712(4) 0.48634(4) 0.57530(4) 0.02144(14) Uani 1 1 d . . . . .
C1 C -0.21180(17) 0.40031(15) 0.61756(16) 0.0392(5) Uani 1 1 d . . . . .
H1A H -0.227782 0.368117 0.684602 0.059 Uiso 1 1 calc R U . . .
H1B H -0.197041 0.354623 0.581570 0.059 Uiso 1 1 calc R U . . .
H1C H -0.273641 0.434669 0.607899 0.059 Uiso 1 1 calc R U . . .
C11 C -0.05369(14) 0.59250(12) 0.44614(12) 0.0219(4) Uani 1 1 d . . . . .
C12 C -0.05389(14) 0.67508(12) 0.47469(12) 0.0219(4) Uani 1 1 d . . . . .
C13 C -0.08020(18) 0.75729(13) 0.42128(14) 0.0329(5) Uani 1 1 d . . . . .
H13 H -0.082227 0.812146 0.440725 0.039 Uiso 1 1 calc R U . . .
C14 C -0.10358(18) 0.76096(13) 0.34017(14) 0.0336(5) Uani 1 1 d . . . . .
H14 H -0.119745 0.818812 0.304676 0.040 Uiso 1 1 calc R U . . .
C15 C -0.10416(14) 0.68284(13) 0.30897(13) 0.0247(4) Uani 1 1 d . . . . .
C16 C -0.08097(14) 0.59987(12) 0.36471(13) 0.0233(4) Uani 1 1 d . . . . .
H16 H -0.083773 0.544855 0.346491 0.028 Uiso 1 1 calc R U . . .
C21 C -0.06396(14) 0.58146(12) 0.63410(12) 0.0228(4) Uani 1 1 d . . . . .
C22 C -0.03945(14) 0.66904(12) 0.56638(12) 0.0215(4) Uani 1 1 d . . . . .
C23 C -0.00972(15) 0.74614(13) 0.58902(13) 0.0257(4) Uani 1 1 d . . . . .
H23 H 0.011594 0.804157 0.542069 0.031 Uiso 1 1 calc R U . . .
C24 C -0.01138(15) 0.73780(13) 0.68014(13) 0.0278(4) Uani 1 1 d . . . . .
H24 H 0.009466 0.790556 0.694465 0.033 Uiso 1 1 calc R U . . .
C25 C -0.04283(15) 0.65409(13) 0.75108(13) 0.0266(4) Uani 1 1 d . . . . .
C26 C -0.06518(15) 0.57657(13) 0.72489(13) 0.0254(4) Uani 1 1 d . . . . .
H26 H -0.081961 0.517885 0.771175 0.030 Uiso 1 1 calc R U . . .
C151 C -0.12168(16) 0.68859(13) 0.21561(14) 0.0292(4) Uani 1 1 d . . . . .
C152 C -0.0108(2) 0.6979(2) 0.14107(16) 0.0584(7) Uani 1 1 d . . . . .
H15A H 0.029813 0.644382 0.159965 0.088 Uiso 1 1 calc R U . . .
H15B H 0.028031 0.755294 0.134957 0.088 Uiso 1 1 calc R U . . .
H15C H -0.019218 0.700043 0.080532 0.088 Uiso 1 1 calc R U . . .
C153 C -0.1860(3) 0.77107(17) 0.1860(2) 0.0649(9) Uani 1 1 d . . . . .
H15D H -0.203760 0.767258 0.130862 0.097 Uiso 1 1 calc R U . . .
H15E H -0.143093 0.829171 0.170345 0.097 Uiso 1 1 calc R U . . .
H15F H -0.252433 0.769740 0.237893 0.097 Uiso 1 1 calc R U . . .
C154 C -0.1818(2) 0.60099(16) 0.22079(17) 0.0460(6) Uani 1 1 d . . . . .
H15G H -0.250541 0.590810 0.272090 0.069 Uiso 1 1 calc R U . . .
H15H H -0.138455 0.547465 0.232498 0.069 Uiso 1 1 calc R U . . .
H15I H -0.195105 0.608361 0.161121 0.069 Uiso 1 1 calc R U . . .
C251 C -0.04997(17) 0.64643(14) 0.85284(14) 0.0319(5) Uani 1 1 d . . . . .
C252 C 0.0580(2) 0.6192(2) 0.86569(18) 0.0576(7) Uani 1 1 d . . . . .
H25A H 0.054630 0.615507 0.930098 0.086 Uiso 1 1 calc R U . . .
H25B H 0.114489 0.666138 0.821075 0.086 Uiso 1 1 calc R U . . .
H25C H 0.074328 0.558576 0.854144 0.086 Uiso 1 1 calc R U . . .
C253 C -0.0740(3) 0.73921(19) 0.87461(19) 0.0739(10) Uani 1 1 d . . . . .
H25D H -0.084474 0.731144 0.941288 0.111 Uiso 1 1 calc R U . . .
H25E H -0.139368 0.761435 0.860736 0.111 Uiso 1 1 calc R U . . .
H25F H -0.013549 0.784746 0.835808 0.111 Uiso 1 1 calc R U . . .
C254 C -0.1376(2) 0.5736(2) 0.92352(16) 0.0652(8) Uani 1 1 d . . . . .
H25G H -0.117379 0.511667 0.917526 0.098 Uiso 1 1 calc R U . . .
H25H H -0.205689 0.586761 0.910915 0.098 Uiso 1 1 calc R U . . .
H25I H -0.146076 0.575755 0.987467 0.098 Uiso 1 1 calc R U . . .
Al2 Al 0.44454(4) 0.86376(4) 0.41326(4) 0.02351(14) Uani 1 1 d . . . . .
C2 C 0.48960(18) 0.99305(15) 0.38654(16) 0.0405(5) Uani 1 1 d . . . . .
H2A H 0.566840 0.998633 0.376532 0.061 Uiso 1 1 calc R U . . .
H2B H 0.449961 1.016360 0.439790 0.061 Uiso 1 1 calc R U . . .
H2C H 0.474822 1.029621 0.329782 0.061 Uiso 1 1 calc R U . . .
Al3 Al 0.30042(4) 0.75772(4) 0.56940(4) 0.02121(14) Uani 1 1 d . . . . .
C3 C 0.25226(17) 0.62805(13) 0.59978(16) 0.0356(5) Uani 1 1 d . . . . .
H3A H 0.269054 0.592019 0.655728 0.053 Uiso 1 1 calc R U . . .
H3B H 0.288994 0.603537 0.546678 0.053 Uiso 1 1 calc R U . . .
H3C H 0.174446 0.623191 0.612255 0.053 Uiso 1 1 calc R U . . .
C31 C 0.48410(14) 0.78062(14) 0.33146(13) 0.0273(4) Uani 1 1 d . . . . .
C32 C 0.50947(15) 0.69471(14) 0.38222(13) 0.0275(4) Uani 1 1 d . . . . .
C33 C 0.52525(16) 0.61958(15) 0.34399(15) 0.0351(5) Uani 1 1 d . . . . .
H33 H 0.538183 0.560532 0.379776 0.042 Uiso 1 1 calc R U . . .
C34 C 0.52204(17) 0.63113(16) 0.25385(16) 0.0390(5) Uani 1 1 d . . . . .
H34 H 0.531952 0.579099 0.229240 0.047 Uiso 1 1 calc R U . . .
C35 C 0.50474(16) 0.71659(16) 0.19824(14) 0.0350(5) Uani 1 1 d . . . . .
C36 C 0.48404(15) 0.78946(15) 0.23983(14) 0.0319(5) Uani 1 1 d . . . . .
H36 H 0.469202 0.847855 0.204262 0.038 Uiso 1 1 calc R U . . .
C41 C 0.47494(14) 0.75792(13) 0.52065(13) 0.0243(4) Uani 1 1 d . . . . .
C42 C 0.52379(15) 0.69093(13) 0.47340(13) 0.0261(4) Uani 1 1 d . . . . .
C43 C 0.59198(18) 0.63017(15) 0.50885(15) 0.0376(5) Uani 1 1 d . . . . .
H43 H 0.624497 0.585344 0.477743 0.045 Uiso 1 1 calc R U . . .
C44 C 0.61321(18) 0.63414(16) 0.58914(16) 0.0399(5) Uani 1 1 d . . . . .
H44 H 0.659359 0.591106 0.612222 0.048 Uiso 1 1 calc R U . . .
C45 C 0.56921(16) 0.69893(14) 0.63684(14) 0.0310(4) Uani 1 1 d . . . . .
C46 C 0.50150(14) 0.76052(13) 0.60018(13) 0.0251(4) Uani 1 1 d . . . . .
H46 H 0.471895 0.806546 0.630641 0.030 Uiso 1 1 calc R U . . .
C51 C 0.26854(14) 0.86320(12) 0.46177(12) 0.0216(4) Uani 1 1 d . . . . .
C52 C 0.21938(14) 0.93060(12) 0.50846(13) 0.0230(4) Uani 1 1 d . . . . .
C53 C 0.15595(17) 0.99416(14) 0.46923(14) 0.0323(5) Uani 1 1 d . . . . .
H53 H 0.119586 1.036743 0.501809 0.039 Uiso 1 1 calc R U . . .
C54 C 0.14486(17) 0.99649(14) 0.38368(15) 0.0335(5) Uani 1 1 d . . . . .
H54 H 0.103858 1.042857 0.357494 0.040 Uiso 1 1 calc R U . . .
C55 C 0.19175(14) 0.93321(13) 0.33473(13) 0.0246(4) Uani 1 1 d . . . . .
C56 C 0.24989(14) 0.86588(12) 0.37712(13) 0.0234(4) Uani 1 1 d . . . . .
H56 H 0.278545 0.819197 0.347300 0.028 Uiso 1 1 calc R U . . .
C61 C 0.25929(14) 0.84150(12) 0.65113(12) 0.0217(4) Uani 1 1 d . . . . .
C62 C 0.22986(14) 0.92580(13) 0.60113(13) 0.0230(4) Uani 1 1 d . . . . .
C63 C 0.20915(17) 1.00028(14) 0.64039(14) 0.0318(5) Uani 1 1 d . . . . .
H63 H 0.193598 1.058416 0.604930 0.038 Uiso 1 1 calc R U . . .
C64 C 0.21113(17) 0.99001(14) 0.73012(14) 0.0336(5) Uani 1 1 d . . . . .
H64 H 0.196962 1.041627 0.755291 0.040 Uiso 1 1 calc R U . . .
C65 C 0.23329(15) 0.90617(13) 0.78505(13) 0.0268(4) Uani 1 1 d . . . . .
C66 C 0.25974(14) 0.83406(13) 0.74273(13) 0.0241(4) Uani 1 1 d . . . . .
H66 H 0.278956 0.777256 0.777504 0.029 Uiso 1 1 calc R U . . .
C351 C 0.50845(18) 0.72734(18) 0.09675(16) 0.0444(6) Uani 1 1 d . . . . .
C352 C 0.6144(2) 0.6951(3) 0.0433(2) 0.0903(13) Uani 1 1 d . . . . .
H35A H 0.674193 0.732187 0.043614 0.135 Uiso 1 1 calc R U . . .
H35B H 0.617280 0.702960 -0.021803 0.135 Uiso 1 1 calc R U . . .
H35C H 0.619896 0.629298 0.073565 0.135 Uiso 1 1 calc R U . . .
C353 C 0.4143(2) 0.66812(19) 0.09852(19) 0.0590(7) Uani 1 1 d . . . . .
H35D H 0.419359 0.602876 0.130904 0.089 Uiso 1 1 calc R U . . .
H35E H 0.417054 0.673602 0.033895 0.089 Uiso 1 1 calc R U . . .
H35F H 0.346230 0.690090 0.131897 0.089 Uiso 1 1 calc R U . . .
C354 C 0.4984(2) 0.8279(2) 0.04383(16) 0.0585(7) Uani 1 1 d . . . . .
H35G H 0.426667 0.847313 0.072503 0.088 Uiso 1 1 calc R U . . .
H35H H 0.509053 0.832312 -0.022181 0.088 Uiso 1 1 calc R U . . .
H35I H 0.552951 0.868594 0.047284 0.088 Uiso 1 1 calc R U . . .
C451 C 0.59879(18) 0.70574(16) 0.72212(16) 0.0416(5) Uani 1 1 d D . . . .
C551 C 0.18651(16) 0.94172(14) 0.23654(14) 0.0303(4) Uani 1 1 d . . . . .
C552 C 0.19410(18) 0.84724(15) 0.21591(15) 0.0368(5) Uani 1 1 d . . . . .
H55A H 0.264379 0.823345 0.215431 0.055 Uiso 1 1 calc R U . . .
H55B H 0.185609 0.854503 0.154392 0.055 Uiso 1 1 calc R U . . .
H55C H 0.137166 0.803412 0.264711 0.055 Uiso 1 1 calc R U . . .
C553 C 0.2816(2) 1.00798(18) 0.16476(16) 0.0502(6) Uani 1 1 d . . . . .
H55D H 0.275625 1.069046 0.176665 0.075 Uiso 1 1 calc R U . . .
H55E H 0.280614 1.014532 0.100947 0.075 Uiso 1 1 calc R U . . .
H55F H 0.349251 0.982540 0.170968 0.075 Uiso 1 1 calc R U . . .
C554 C 0.08122(19) 0.98207(17) 0.22512(17) 0.0438(6) Uani 1 1 d . . . . .
H55G H 0.019964 0.945058 0.275884 0.066 Uiso 1 1 calc R U . . .
H55H H 0.076758 0.980279 0.164271 0.066 Uiso 1 1 calc R U . . .
H55I H 0.079835 1.046601 0.227916 0.066 Uiso 1 1 calc R U . . .
C651 C 0.22985(17) 0.89868(14) 0.88563(14) 0.0326(5) Uani 1 1 d . . . . .
C652 C 0.24332(19) 0.79901(16) 0.93948(15) 0.0412(5) Uani 1 1 d . . . . .
H65A H 0.186928 0.757022 0.940699 0.062 Uiso 1 1 calc R U . . .
H65B H 0.237685 0.796763 1.004061 0.062 Uiso 1 1 calc R U . . .
H65C H 0.313963 0.779584 0.908096 0.062 Uiso 1 1 calc R U . . .
C653 C 0.3207(2) 0.96314(19) 0.88199(17) 0.0504(6) Uani 1 1 d . . . . .
H65D H 0.390253 0.943234 0.848932 0.076 Uiso 1 1 calc R U . . .
H65E H 0.317505 0.960092 0.946196 0.076 Uiso 1 1 calc R U . . .
H65F H 0.312184 1.027200 0.848529 0.076 Uiso 1 1 calc R U . . .
C654 C 0.12126(19) 0.92799(17) 0.93999(15) 0.0453(6) Uani 1 1 d . . . . .
H65G H 0.112807 0.993119 0.909681 0.068 Uiso 1 1 calc R U . . .
H65H H 0.118369 0.921082 1.004899 0.068 Uiso 1 1 calc R U . . .
H65I H 0.063168 0.888524 0.940134 0.068 Uiso 1 1 calc R U . . .
C452 C 0.6965(2) 0.7773(3) 0.6843(2) 0.0710(10) Uani 0.9 1 d D . P A 1
H45A H 0.755035 0.757959 0.637349 0.106 Uiso 0.9 1 calc R U P A 1
H45B H 0.720764 0.780707 0.736475 0.106 Uiso 0.9 1 calc R U P A 1
H45C H 0.675516 0.838655 0.655308 0.106 Uiso 0.9 1 calc R U P A 1
C453 C 0.6348(3) 0.6146(2) 0.7710(2) 0.0681(10) Uani 0.9 1 d D . P A 1
H45D H 0.576455 0.566144 0.793213 0.102 Uiso 0.9 1 calc R U P A 1
H45E H 0.653401 0.621704 0.824689 0.102 Uiso 0.9 1 calc R U P A 1
H45F H 0.697905 0.596817 0.726710 0.102 Uiso 0.9 1 calc R U P A 1
C454 C 0.5093(2) 0.7397(2) 0.79012(19) 0.0567(8) Uani 0.9 1 d D . P A 1
H45G H 0.489176 0.799862 0.757530 0.085 Uiso 0.9 1 calc R U P A 1
H45H H 0.532970 0.746753 0.841347 0.085 Uiso 0.9 1 calc R U P A 1
H45I H 0.447028 0.694601 0.816021 0.085 Uiso 0.9 1 calc R U P A 1
C455 C 0.696(2) 0.660(3) 0.744(3) 0.107(15) Uiso 0.1 1 d D . P A 2
H45J H 0.684950 0.592382 0.758560 0.160 Uiso 0.1 1 calc R U P A 2
H45K H 0.704160 0.675826 0.798066 0.160 Uiso 0.1 1 calc R U P A 2
H45L H 0.760291 0.682428 0.689184 0.160 Uiso 0.1 1 calc R U P A 2
C456 C 0.5045(17) 0.6429(19) 0.8013(17) 0.070(8) Uiso 0.1 1 d D . P A 2
H45M H 0.436597 0.661177 0.790415 0.104 Uiso 0.1 1 calc R U P A 2
H45N H 0.502751 0.649885 0.862240 0.104 Uiso 0.1 1 calc R U P A 2
H45O H 0.514608 0.577819 0.801492 0.104 Uiso 0.1 1 calc R U P A 2
C457 C 0.5721(18) 0.7956(10) 0.7500(15) 0.036(5) Uiso 0.1 1 d D . P A 2
H45P H 0.609047 0.848750 0.696857 0.055 Uiso 0.1 1 calc R U P A 2
H45Q H 0.595783 0.793907 0.803776 0.055 Uiso 0.1 1 calc R U P A 2
H45R H 0.494276 0.801685 0.767440 0.055 Uiso 0.1 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C1 1.937(2) . ?
Al1 C21 1.977(2) . ?
Al1 C11 2.1200(18) . ?
Al1 C11 2.1521(18) 2_566 ?
Al1 Al1 2.6520(11) 2_566 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C16 1.406(2) . ?
C11 C12 1.428(2) . ?
C12 C13 1.387(3) . ?
C12 C22 1.484(2) . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(2) . ?
C15 C151 1.529(3) . ?
C16 H16 0.9500 . ?
C21 C26 1.397(3) . ?
C21 C22 1.409(2) . ?
C22 C23 1.400(3) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.403(3) . ?
C25 C251 1.536(3) . ?
C26 H26 0.9500 . ?
C151 C154 1.523(3) . ?
C151 C153 1.526(3) . ?
C151 C152 1.529(3) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C154 H15I 0.9800 . ?
C251 C253 1.523(3) . ?
C251 C252 1.526(3) . ?
C251 C254 1.527(3) . ?
C252 H25A 0.9800 . ?
C252 H25B 0.9800 . ?
C252 H25C 0.9800 . ?
C253 H25D 0.9800 . ?
C253 H25E 0.9800 . ?
C253 H25F 0.9800 . ?
C254 H25G 0.9800 . ?
C254 H25H 0.9800 . ?
C254 H25I 0.9800 . ?
Al2 C2 1.935(2) . ?
Al2 C31 1.971(2) . ?
Al2 C41 2.1000(19) . ?
Al2 C51 2.1933(18) . ?
Al2 Al3 2.6732(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Al3 C3 1.943(2) . ?
Al3 C61 1.9784(19) . ?
Al3 C51 2.1080(18) . ?
Al3 C41 2.1753(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C31 C36 1.403(3) . ?
C31 C32 1.406(3) . ?
C32 C33 1.397(3) . ?
C32 C42 1.483(3) . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(3) . ?
C35 C351 1.535(3) . ?
C36 H36 0.9500 . ?
C41 C46 1.407(3) . ?
C41 C42 1.427(3) . ?
C42 C43 1.390(3) . ?
C43 C44 1.388(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.399(3) . ?
C45 C451 1.534(3) . ?
C46 H46 0.9500 . ?
C51 C56 1.412(2) . ?
C51 C52 1.429(3) . ?
C52 C53 1.391(3) . ?
C52 C62 1.482(3) . ?
C53 C54 1.383(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.396(3) . ?
C55 C551 1.529(3) . ?
C56 H56 0.9500 . ?
C61 C62 1.405(2) . ?
C61 C66 1.408(2) . ?
C62 C63 1.398(3) . ?
C63 C64 1.378(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.393(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.399(3) . ?
C65 C651 1.532(3) . ?
C66 H66 0.9500 . ?
C351 C352 1.521(3) . ?
C351 C354 1.530(4) . ?
C351 C353 1.535(4) . ?
C352 H35A 0.9800 . ?
C352 H35B 0.9800 . ?
C352 H35C 0.9800 . ?
C353 H35D 0.9800 . ?
C353 H35E 0.9800 . ?
C353 H35F 0.9800 . ?
C354 H35G 0.9800 . ?
C354 H35H 0.9800 . ?
C354 H35I 0.9800 . ?
C451 C454 1.496(3) . ?
C451 C453 1.513(3) . ?
C451 C455 1.518(8) . ?
C451 C457 1.526(8) . ?
C451 C456 1.549(8) . ?
C451 C452 1.549(4) . ?
C551 C552 1.532(3) . ?
C551 C554 1.538(3) . ?
C551 C553 1.539(3) . ?
C552 H55A 0.9800 . ?
C552 H55B 0.9800 . ?
C552 H55C 0.9800 . ?
C553 H55D 0.9800 . ?
C553 H55E 0.9800 . ?
C553 H55F 0.9800 . ?
C554 H55G 0.9800 . ?
C554 H55H 0.9800 . ?
C554 H55I 0.9800 . ?
C651 C654 1.533(3) . ?
C651 C652 1.534(3) . ?
C651 C653 1.537(3) . ?
C652 H65A 0.9800 . ?
C652 H65B 0.9800 . ?
C652 H65C 0.9800 . ?
C653 H65D 0.9800 . ?
C653 H65E 0.9800 . ?
C653 H65F 0.9800 . ?
C654 H65G 0.9800 . ?
C654 H65H 0.9800 . ?
C654 H65I 0.9800 . ?
C452 H45A 0.9800 . ?
C452 H45B 0.9800 . ?
C452 H45C 0.9800 . ?
C453 H45D 0.9800 . ?
C453 H45E 0.9800 . ?
C453 H45F 0.9800 . ?
C454 H45G 0.9800 . ?
C454 H45H 0.9800 . ?
C454 H45I 0.9800 . ?
C455 H45J 0.9800 . ?
C455 H45K 0.9800 . ?
C455 H45L 0.9800 . ?
C456 H45M 0.9800 . ?
C456 H45N 0.9800 . ?
C456 H45O 0.9800 . ?
C457 H45P 0.9800 . ?
C457 H45Q 0.9800 . ?
C457 H45R 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
C1 Al1 C21 126.94(9) . . ?
C1 Al1 C11 119.71(9) . . ?
C21 Al1 C11 88.39(7) . . ?
C1 Al1 C11 107.86(8) . 2_566 ?
C21 Al1 C11 107.54(7) . 2_566 ?
C11 Al1 C11 103.26(6) . 2_566 ?
C1 Al1 Al1 130.17(8) . 2_566 ?
C21 Al1 Al1 102.82(6) . 2_566 ?
C11 Al1 Al1 52.17(5) . 2_566 ?
C11 Al1 Al1 51.09(5) 2_566 2_566 ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C11 C12 117.28(16) . . ?
C16 C11 Al1 132.22(13) . . ?
C12 C11 Al1 102.41(12) . . ?
C16 C11 Al1 102.57(12) . 2_566 ?
C12 C11 Al1 120.18(12) . 2_566 ?
Al1 C11 Al1 76.74(6) . 2_566 ?
C13 C12 C11 118.90(17) . . ?
C13 C12 C22 121.16(17) . . ?
C11 C12 C22 119.50(15) . . ?
C14 C13 C12 121.30(19) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 122.19(18) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C16 116.13(17) . . ?
C14 C15 C151 121.99(16) . . ?
C16 C15 C151 121.76(17) . . ?
C15 C16 C11 124.14(17) . . ?
C15 C16 H16 117.9 . . ?
C11 C16 H16 117.9 . . ?
C26 C21 C22 117.72(17) . . ?
C26 C21 Al1 132.75(14) . . ?
C22 C21 Al1 109.51(13) . . ?
C23 C22 C21 120.09(17) . . ?
C23 C22 C12 123.18(16) . . ?
C21 C22 C12 116.61(16) . . ?
C24 C23 C22 119.99(17) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 121.71(18) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 116.95(18) . . ?
C24 C25 C251 121.52(17) . . ?
C26 C25 C251 121.50(17) . . ?
C21 C26 C25 123.22(17) . . ?
C21 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C154 C151 C153 107.42(19) . . ?
C154 C151 C15 111.61(16) . . ?
C153 C151 C15 112.25(18) . . ?
C154 C151 C152 108.3(2) . . ?
C153 C151 C152 109.8(2) . . ?
C15 C151 C152 107.42(17) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C151 C154 H15G 109.5 . . ?
C151 C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
C253 C251 C252 107.8(2) . . ?
C253 C251 C254 108.3(2) . . ?
C252 C251 C254 109.1(2) . . ?
C253 C251 C25 111.12(17) . . ?
C252 C251 C25 108.96(17) . . ?
C254 C251 C25 111.52(18) . . ?
C251 C252 H25A 109.5 . . ?
C251 C252 H25B 109.5 . . ?
H25A C252 H25B 109.5 . . ?
C251 C252 H25C 109.5 . . ?
H25A C252 H25C 109.5 . . ?
H25B C252 H25C 109.5 . . ?
C251 C253 H25D 109.5 . . ?
C251 C253 H25E 109.5 . . ?
H25D C253 H25E 109.5 . . ?
C251 C253 H25F 109.5 . . ?
H25D C253 H25F 109.5 . . ?
H25E C253 H25F 109.5 . . ?
C251 C254 H25G 109.5 . . ?
C251 C254 H25H 109.5 . . ?
H25G C254 H25H 109.5 . . ?
C251 C254 H25I 109.5 . . ?
H25G C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?
C2 Al2 C31 129.44(9) . . ?
C2 Al2 C41 122.62(9) . . ?
C31 Al2 C41 88.69(8) . . ?
C2 Al2 C51 103.34(9) . . ?
C31 Al2 C51 106.97(8) . . ?
C41 Al2 C51 102.72(7) . . ?
C2 Al2 Al3 127.50(8) . . ?
C31 Al2 Al3 102.94(6) . . ?
C41 Al2 Al3 52.57(5) . . ?
C51 Al2 Al3 50.15(5) . . ?
Al2 C2 H2A 109.5 . . ?
Al2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 Al3 C61 127.71(9) . . ?
C3 Al3 C51 122.78(9) . . ?
C61 Al3 C51 88.45(7) . . ?
C3 Al3 C41 104.28(8) . . ?
C61 Al3 C41 107.84(7) . . ?
C51 Al3 C41 103.07(7) . . ?
C3 Al3 Al2 129.18(7) . . ?
C61 Al3 Al2 103.03(6) . . ?
C51 Al3 Al2 53.02(5) . . ?
C41 Al3 Al2 50.05(5) . . ?
Al3 C3 H3A 109.5 . . ?
Al3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Al3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C36 C31 C32 117.77(19) . . ?
C36 C31 Al2 132.91(15) . . ?
C32 C31 Al2 109.16(14) . . ?
C33 C32 C31 119.95(19) . . ?
C33 C32 C42 123.24(18) . . ?
C31 C32 C42 116.73(18) . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 122.1(2) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C36 116.66(19) . . ?
C34 C35 C351 120.2(2) . . ?
C36 C35 C351 123.2(2) . . ?
C35 C36 C31 123.25(19) . . ?
C35 C36 H36 118.4 . . ?
C31 C36 H36 118.4 . . ?
C46 C41 C42 117.48(17) . . ?
C46 C41 Al2 131.79(14) . . ?
C42 C41 Al2 103.00(13) . . ?
C46 C41 Al3 102.83(12) . . ?
C42 C41 Al3 118.41(13) . . ?
Al2 C41 Al3 77.38(6) . . ?
C43 C42 C41 119.29(18) . . ?
C43 C42 C32 121.56(18) . . ?
C41 C42 C32 118.83(16) . . ?
C44 C43 C42 120.8(2) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 122.17(19) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C46 116.68(18) . . ?
C44 C45 C451 121.29(18) . . ?
C46 C45 C451 121.94(18) . . ?
C45 C46 C41 123.49(18) . . ?
C45 C46 H46 118.3 . . ?
C41 C46 H46 118.3 . . ?
C56 C51 C52 117.24(16) . . ?
C56 C51 Al3 134.68(14) . . ?
C52 C51 Al3 103.34(12) . . ?
C56 C51 Al2 99.20(12) . . ?
C52 C51 Al2 118.28(13) . . ?
Al3 C51 Al2 76.82(6) . . ?
C53 C52 C51 118.98(17) . . ?
C53 C52 C62 121.79(17) . . ?
C51 C52 C62 119.03(16) . . ?
C54 C53 C52 121.22(19) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 122.16(18) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C56 116.44(17) . . ?
C54 C55 C551 121.42(16) . . ?
C56 C55 C551 122.00(17) . . ?
C55 C56 C51 123.75(18) . . ?
C55 C56 H56 118.1 . . ?
C51 C56 H56 118.1 . . ?
C62 C61 C66 117.52(17) . . ?
C62 C61 Al3 109.21(13) . . ?
C66 C61 Al3 133.17(14) . . ?
C63 C62 C61 119.86(17) . . ?
C63 C62 C52 122.62(16) . . ?
C61 C62 C52 117.50(17) . . ?
C64 C63 C62 120.51(18) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 121.96(19) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 H64 119.0 . . ?
C64 C65 C66 116.71(17) . . ?
C64 C65 C651 119.12(17) . . ?
C66 C65 C651 124.16(17) . . ?
C65 C66 C61 123.23(17) . . ?
C65 C66 H66 118.4 . . ?
C61 C66 H66 118.4 . . ?
C352 C351 C354 108.3(2) . . ?
C352 C351 C353 109.9(2) . . ?
C354 C351 C353 107.5(2) . . ?
C352 C351 C35 109.47(19) . . ?
C354 C351 C35 112.6(2) . . ?
C353 C351 C35 109.05(19) . . ?
C351 C352 H35A 109.5 . . ?
C351 C352 H35B 109.5 . . ?
H35A C352 H35B 109.5 . . ?
C351 C352 H35C 109.5 . . ?
H35A C352 H35C 109.5 . . ?
H35B C352 H35C 109.5 . . ?
C351 C353 H35D 109.5 . . ?
C351 C353 H35E 109.5 . . ?
H35D C353 H35E 109.5 . . ?
C351 C353 H35F 109.5 . . ?
H35D C353 H35F 109.5 . . ?
H35E C353 H35F 109.5 . . ?
C351 C354 H35G 109.5 . . ?
C351 C354 H35H 109.5 . . ?
H35G C354 H35H 109.5 . . ?
C351 C354 H35I 109.5 . . ?
H35G C354 H35I 109.5 . . ?
H35H C354 H35I 109.5 . . ?
C454 C451 C453 110.9(2) . . ?
C455 C451 C457 115(2) . . ?
C454 C451 C45 112.09(18) . . ?
C453 C451 C45 111.8(2) . . ?
C455 C451 C45 122(2) . . ?
C457 C451 C45 115.7(9) . . ?
C455 C451 C456 102(2) . . ?
C457 C451 C456 97.2(15) . . ?
C45 C451 C456 98.9(13) . . ?
C454 C451 C452 108.1(2) . . ?
C453 C451 C452 106.6(3) . . ?
C45 C451 C452 107.0(2) . . ?
C55 C551 C552 111.62(16) . . ?
C55 C551 C554 111.49(17) . . ?
C552 C551 C554 107.86(17) . . ?
C55 C551 C553 107.61(16) . . ?
C552 C551 C553 109.41(18) . . ?
C554 C551 C553 108.80(18) . . ?
C551 C552 H55A 109.5 . . ?
C551 C552 H55B 109.5 . . ?
H55A C552 H55B 109.5 . . ?
C551 C552 H55C 109.5 . . ?
H55A C552 H55C 109.5 . . ?
H55B C552 H55C 109.5 . . ?
C551 C553 H55D 109.5 . . ?
C551 C553 H55E 109.5 . . ?
H55D C553 H55E 109.5 . . ?
C551 C553 H55F 109.5 . . ?
H55D C553 H55F 109.5 . . ?
H55E C553 H55F 109.5 . . ?
C551 C554 H55G 109.5 . . ?
C551 C554 H55H 109.5 . . ?
H55G C554 H55H 109.5 . . ?
C551 C554 H55I 109.5 . . ?
H55G C554 H55I 109.5 . . ?
H55H C554 H55I 109.5 . . ?
C65 C651 C654 109.68(17) . . ?
C65 C651 C652 112.09(17) . . ?
C654 C651 C652 107.68(18) . . ?
C65 C651 C653 109.10(17) . . ?
C654 C651 C653 109.4(2) . . ?
C652 C651 C653 108.81(19) . . ?
C651 C652 H65A 109.5 . . ?
C651 C652 H65B 109.5 . . ?
H65A C652 H65B 109.5 . . ?
C651 C652 H65C 109.5 . . ?
H65A C652 H65C 109.5 . . ?
H65B C652 H65C 109.5 . . ?
C651 C653 H65D 109.5 . . ?
C651 C653 H65E 109.5 . . ?
H65D C653 H65E 109.5 . . ?
C651 C653 H65F 109.5 . . ?
H65D C653 H65F 109.5 . . ?
H65E C653 H65F 109.5 . . ?
C651 C654 H65G 109.5 . . ?
C651 C654 H65H 109.5 . . ?
H65G C654 H65H 109.5 . . ?
C651 C654 H65I 109.5 . . ?
H65G C654 H65I 109.5 . . ?
H65H C654 H65I 109.5 . . ?
C451 C452 H45A 109.5 . . ?
C451 C452 H45B 109.5 . . ?
H45A C452 H45B 109.5 . . ?
C451 C452 H45C 109.5 . . ?
H45A C452 H45C 109.5 . . ?
H45B C452 H45C 109.5 . . ?
C451 C453 H45D 109.5 . . ?
C451 C453 H45E 109.5 . . ?
H45D C453 H45E 109.5 . . ?
C451 C453 H45F 109.5 . . ?
H45D C453 H45F 109.5 . . ?
H45E C453 H45F 109.5 . . ?
C451 C454 H45G 109.5 . . ?
C451 C454 H45H 109.5 . . ?
H45G C454 H45H 109.5 . . ?
C451 C454 H45I 109.5 . . ?
H45G C454 H45I 109.5 . . ?
H45H C454 H45I 109.5 . . ?
C451 C455 H45J 109.5 . . ?
C451 C455 H45K 109.5 . . ?
H45J C455 H45K 109.5 . . ?
C451 C455 H45L 109.5 . . ?
H45J C455 H45L 109.5 . . ?
H45K C455 H45L 109.5 . . ?
C451 C456 H45M 109.5 . . ?
C451 C456 H45N 109.5 . . ?
H45M C456 H45N 109.5 . . ?
C451 C456 H45O 109.5 . . ?
H45M C456 H45O 109.5 . . ?
H45N C456 H45O 109.5 . . ?
C451 C457 H45P 109.5 . . ?
C451 C457 H45Q 109.5 . . ?
H45P C457 H45Q 109.5 . . ?
C451 C457 H45R 109.5 . . ?
H45P C457 H45R 109.5 . . ?
H45Q C457 H45R 109.5 . . ?

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
C16 C11 C12 C13 -0.2(3) . . . . ?
Al1 C11 C12 C13 -152.81(16) . . . . ?
Al1 C11 C12 C13 125.45(17) 2_566 . . . ?
C16 C11 C12 C22 172.24(16) . . . . ?
Al1 C11 C12 C22 19.66(18) . . . . ?
Al1 C11 C12 C22 -62.1(2) 2_566 . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C22 C12 C13 C14 -173.89(18) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C13 C14 C15 C151 -175.32(19) . . . . ?
C14 C15 C16 C11 -2.6(3) . . . . ?
C151 C15 C16 C11 173.42(17) . . . . ?
C12 C11 C16 C15 2.4(3) . . . . ?
Al1 C11 C16 C15 144.99(16) . . . . ?
Al1 C11 C16 C15 -131.61(16) 2_566 . . . ?
C26 C21 C22 C23 4.7(3) . . . . ?
Al1 C21 C22 C23 -173.95(14) . . . . ?
C26 C21 C22 C12 -171.50(16) . . . . ?
Al1 C21 C22 C12 9.88(19) . . . . ?
C13 C12 C22 C23 -25.6(3) . . . . ?
C11 C12 C22 C23 162.14(17) . . . . ?
C13 C12 C22 C21 150.47(18) . . . . ?
C11 C12 C22 C21 -21.8(2) . . . . ?
C21 C22 C23 C24 -4.4(3) . . . . ?
C12 C22 C23 C24 171.54(17) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 C26 4.6(3) . . . . ?
C23 C24 C25 C251 -176.89(17) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
Al1 C21 C26 C25 177.91(14) . . . . ?
C24 C25 C26 C21 -4.3(3) . . . . ?
C251 C25 C26 C21 177.24(17) . . . . ?
C14 C15 C151 C154 -146.7(2) . . . . ?
C16 C15 C151 C154 37.5(3) . . . . ?
C14 C15 C151 C153 -26.1(3) . . . . ?
C16 C15 C151 C153 158.1(2) . . . . ?
C14 C15 C151 C152 94.7(2) . . . . ?
C16 C15 C151 C152 -81.1(2) . . . . ?
C24 C25 C251 C253 28.0(3) . . . . ?
C26 C25 C251 C253 -153.6(2) . . . . ?
C24 C25 C251 C252 -90.6(2) . . . . ?
C26 C25 C251 C252 87.8(2) . . . . ?
C24 C25 C251 C254 148.9(2) . . . . ?
C26 C25 C251 C254 -32.7(3) . . . . ?
C36 C31 C32 C33 -5.0(3) . . . . ?
Al2 C31 C32 C33 170.90(15) . . . . ?
C36 C31 C32 C42 171.81(16) . . . . ?
Al2 C31 C32 C42 -12.3(2) . . . . ?
C31 C32 C33 C34 3.7(3) . . . . ?
C42 C32 C33 C34 -172.88(18) . . . . ?
C32 C33 C34 C35 0.9(3) . . . . ?
C33 C34 C35 C36 -3.8(3) . . . . ?
C33 C34 C35 C351 176.40(19) . . . . ?
C34 C35 C36 C31 2.4(3) . . . . ?
C351 C35 C36 C31 -177.84(18) . . . . ?
C32 C31 C36 C35 1.9(3) . . . . ?
Al2 C31 C36 C35 -172.78(15) . . . . ?
C46 C41 C42 C43 1.8(3) . . . . ?
Al2 C41 C42 C43 154.85(16) . . . . ?
Al3 C41 C42 C43 -122.63(18) . . . . ?
C46 C41 C42 C32 -171.73(16) . . . . ?
Al2 C41 C42 C32 -18.7(2) . . . . ?
Al3 C41 C42 C32 63.8(2) . . . . ?
C33 C32 C42 C43 26.0(3) . . . . ?
C31 C32 C42 C43 -150.74(19) . . . . ?
C33 C32 C42 C41 -160.61(18) . . . . ?
C31 C32 C42 C41 22.7(3) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
C32 C42 C43 C44 173.2(2) . . . . ?
C42 C43 C44 C45 -0.9(4) . . . . ?
C43 C44 C45 C46 0.2(3) . . . . ?
C43 C44 C45 C451 -176.5(2) . . . . ?
C44 C45 C46 C41 1.6(3) . . . . ?
C451 C45 C46 C41 178.26(19) . . . . ?
C42 C41 C46 C45 -2.6(3) . . . . ?
Al2 C41 C46 C45 -146.23(16) . . . . ?
Al3 C41 C46 C45 129.33(17) . . . . ?
C56 C51 C52 C53 0.4(3) . . . . ?
Al3 C51 C52 C53 -158.78(15) . . . . ?
Al2 C51 C52 C53 119.18(17) . . . . ?
C56 C51 C52 C62 175.35(16) . . . . ?
Al3 C51 C52 C62 16.14(19) . . . . ?
Al2 C51 C52 C62 -65.90(19) . . . . ?
C51 C52 C53 C54 -3.7(3) . . . . ?
C62 C52 C53 C54 -178.49(19) . . . . ?
C52 C53 C54 C55 3.1(3) . . . . ?
C53 C54 C55 C56 0.8(3) . . . . ?
C53 C54 C55 C551 -174.86(19) . . . . ?
C54 C55 C56 C51 -4.3(3) . . . . ?
C551 C55 C56 C51 171.36(17) . . . . ?
C52 C51 C56 C55 3.7(3) . . . . ?
Al3 C51 C56 C55 154.60(15) . . . . ?
Al2 C51 C56 C55 -124.88(16) . . . . ?
C66 C61 C62 C63 4.1(3) . . . . ?
Al3 C61 C62 C63 -172.80(15) . . . . ?
C66 C61 C62 C52 -174.35(15) . . . . ?
Al3 C61 C62 C52 8.8(2) . . . . ?
C53 C52 C62 C63 -21.9(3) . . . . ?
C51 C52 C62 C63 163.31(18) . . . . ?
C53 C52 C62 C61 156.46(18) . . . . ?
C51 C52 C62 C61 -18.3(2) . . . . ?
C61 C62 C63 C64 -3.9(3) . . . . ?
C52 C62 C63 C64 174.48(18) . . . . ?
C62 C63 C64 C65 -0.1(3) . . . . ?
C63 C64 C65 C66 3.6(3) . . . . ?
C63 C64 C65 C651 -177.66(19) . . . . ?
C64 C65 C66 C61 -3.3(3) . . . . ?
C651 C65 C66 C61 178.03(17) . . . . ?
C62 C61 C66 C65 -0.5(3) . . . . ?
Al3 C61 C66 C65 175.49(15) . . . . ?
C34 C35 C351 C352 -54.0(3) . . . . ?
C36 C35 C351 C352 126.2(3) . . . . ?
C34 C35 C351 C354 -174.5(2) . . . . ?
C36 C35 C351 C354 5.7(3) . . . . ?
C34 C35 C351 C353 66.2(3) . . . . ?
C36 C35 C351 C353 -113.5(2) . . . . ?
C44 C45 C451 C454 -150.7(2) . . . . ?
C46 C45 C451 C454 32.8(3) . . . . ?
C44 C45 C451 C453 -25.4(3) . . . . ?
C46 C45 C451 C453 158.1(2) . . . . ?
C44 C45 C451 C455 15(2) . . . . ?
C46 C45 C451 C455 -161(2) . . . . ?
C44 C45 C451 C457 162.9(10) . . . . ?
C46 C45 C451 C457 -13.6(10) . . . . ?
C44 C45 C451 C456 -94.6(13) . . . . ?
C46 C45 C451 C456 88.9(12) . . . . ?
C44 C45 C451 C452 91.0(3) . . . . ?
C46 C45 C451 C452 -85.5(3) . . . . ?
C54 C55 C551 C552 -153.57(19) . . . . ?
C56 C55 C551 C552 31.0(2) . . . . ?
C54 C55 C551 C554 -32.9(3) . . . . ?
C56 C55 C551 C554 151.70(19) . . . . ?
C54 C55 C551 C553 86.4(2) . . . . ?
C56 C55 C551 C553 -89.1(2) . . . . ?
C64 C65 C651 C654 53.9(3) . . . . ?
C66 C65 C651 C654 -127.5(2) . . . . ?
C64 C65 C651 C652 173.41(19) . . . . ?
C66 C65 C651 C652 -8.0(3) . . . . ?
C64 C65 C651 C653 -66.0(2) . . . . ?
C66 C65 C651 C653 112.6(2) . . . . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.053


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

data_2_OEt2_wa3235_AV
_database_code_depnum_ccdc_archive 'CCDC 2394335'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

# measured by M.Bolte
# revised by A.Virovets

# start Validation Reply Form
_vrf_THETM01_2_OEt2_wa3235_AV    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The multiple-twinned crystals scattered very weakly, showing 
almost no reflections above dmin=1.1 A. Therefore, all the data 
above dmin=1 A were discarded. 

;
_vrf_RINTA01_2_OEt2_wa3235_AV    
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The multiple-twinned crystals scattered very weakly. All
attempts to solve the disorder failed.
;
_vrf_PLAT020_2_OEt2_wa3235_AV    
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.226 Report
RESPONSE: The multiple-twinned crystals scattered very weakly. All
attempts to solve the twinning failed.
;
_vrf_PLAT088_2_OEt2_wa3235_AV    
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.39 Note  
RESPONSE: The multiple-twinned crystals scattered very weakly, showing 
almost no reflections above dmin=1.1 A. The absence of the high-angle data
results in the poor data/parameter ratio.
;
_vrf_PLAT213_2_OEt2_wa3235_AV    
;
PROBLEM: Atom C19             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: The reason is poor quality of the diffraction data from
multiple-twinned crystals. 
;
_vrf_PLAT340_2_OEt2_wa3235_AV    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01609 Ang.  
RESPONSE: The reason is poor quality of the diffraction data from
multiple-twinned crystals. 
;
_vrf_PLAT910_2_OEt2_wa3235_AV    
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: These reflections are hidden behing the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H37 Al O'
_chemical_formula_sum            'C25 H37 Al O'
_chemical_formula_weight         380.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   29.540(12)
_cell_length_b                   7.650(4)
_cell_length_c                   23.963(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.36(4)
_cell_angle_gamma                90
_cell_volume                     4852(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    506
_cell_measurement_theta_min      4.3600
_cell_measurement_theta_max      25.0580

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_T_min  0.06295
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            9053
_diffrn_reflns_av_unetI/netI     0.1859
_diffrn_reflns_av_R_equivalents  0.2260
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.212
_diffrn_reflns_theta_max         18.846
_diffrn_reflns_theta_full        18.846
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             1869
_reflns_number_gt                945
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1220P)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         1869
_refine_ls_number_parameters     253
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.0985
_refine_ls_wR_factor_ref         0.2787
_refine_ls_wR_factor_gt          0.2257
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.68410(9) 0.6505(5) 0.57516(14) 0.0422(12) Uani 1 1 d . . . . .
O1 O 0.6899(2) 0.8961(10) 0.5927(3) 0.059(2) Uani 1 1 d . . . . .
C1 C 0.6645(4) 0.6360(17) 0.4858(5) 0.065(4) Uani 1 1 d . . . . .
H1A H 0.633663 0.704276 0.462873 0.098 Uiso 1 1 calc R U . . .
H1B H 0.658325 0.513679 0.472445 0.098 Uiso 1 1 calc R U . . .
H1C H 0.691745 0.682932 0.477407 0.098 Uiso 1 1 calc R U . . .
C2 C 0.7371(5) 0.992(2) 0.6013(8) 0.095(5) Uani 1 1 d . . . . .
H2A H 0.750031 1.059096 0.640615 0.114 Uiso 1 1 calc R U . . .
H2B H 0.763275 0.905276 0.605091 0.114 Uiso 1 1 calc R U . . .
C3 C 0.7291(5) 1.110(2) 0.5504(8) 0.100(5) Uani 1 1 d . . . . .
H3A H 0.709661 1.050985 0.510565 0.150 Uiso 1 1 calc R U . . .
H3B H 0.761857 1.147012 0.553140 0.150 Uiso 1 1 calc R U . . .
H3C H 0.710459 1.213433 0.553069 0.150 Uiso 1 1 calc R U . . .
C4 C 0.6542(5) 1.0055(19) 0.6053(7) 0.085(5) Uani 1 1 d . . . . .
H4A H 0.671032 1.114903 0.626450 0.102 Uiso 1 1 calc R U . . .
H4B H 0.642861 0.942012 0.632811 0.102 Uiso 1 1 calc R U . . .
C5 C 0.6100(5) 1.047(2) 0.5448(7) 0.117(7) Uani 1 1 d . . . . .
H5A H 0.621899 1.077417 0.513832 0.175 Uiso 1 1 calc R U . . .
H5B H 0.591350 1.145747 0.550457 0.175 Uiso 1 1 calc R U . . .
H5C H 0.587781 0.944728 0.530449 0.175 Uiso 1 1 calc R U . . .
C11 C 0.7473(3) 0.5402(15) 0.6402(5) 0.039(3) Uani 1 1 d . . . . .
C12 C 0.7353(3) 0.4429(14) 0.6815(5) 0.029(3) Uani 1 1 d . . . . .
C13 C 0.7720(3) 0.3443(15) 0.7284(5) 0.035(3) Uani 1 1 d . . . . .
H13 H 0.763812 0.283040 0.757229 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8210(3) 0.3345(15) 0.7334(5) 0.042(3) Uani 1 1 d . . . . .
H14 H 0.845712 0.267558 0.766247 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8348(3) 0.4200(15) 0.6918(5) 0.037(3) Uani 1 1 d . . . . .
C16 C 0.7984(3) 0.5261(15) 0.6462(5) 0.043(3) Uani 1 1 d . . . . .
H16 H 0.807253 0.590381 0.618619 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8899(3) 0.3929(16) 0.6972(5) 0.040(3) Uani 1 1 d . . . . .
C18 C 0.9290(3) 0.3905(16) 0.7648(5) 0.052(4) Uani 1 1 d . . . . .
H18A H 0.926510 0.498585 0.785245 0.079 Uiso 1 1 calc R U . . .
H18B H 0.962813 0.381537 0.766959 0.079 Uiso 1 1 calc R U . . .
H18C H 0.922913 0.289930 0.785893 0.079 Uiso 1 1 calc R U . . .
C19 C 0.9022(4) 0.540(2) 0.6629(6) 0.083(5) Uani 1 1 d . . . . .
H19A H 0.878025 0.537549 0.618713 0.125 Uiso 1 1 calc R U . . .
H19B H 0.936482 0.524310 0.667228 0.125 Uiso 1 1 calc R U . . .
H19C H 0.899848 0.653018 0.680857 0.125 Uiso 1 1 calc R U . . .
C20 C 0.8891(4) 0.2174(18) 0.6682(6) 0.074(4) Uani 1 1 d . U . . .
H20A H 0.880291 0.126464 0.690489 0.111 Uiso 1 1 calc R U . . .
H20B H 0.922499 0.192805 0.670719 0.111 Uiso 1 1 calc R U . . .
H20C H 0.863911 0.218802 0.624395 0.111 Uiso 1 1 calc R U . . .
C21 C 0.6451(4) 0.5456(15) 0.6173(5) 0.037(3) Uani 1 1 d . . . . .
C22 C 0.6791(3) 0.4543(15) 0.6703(5) 0.038(3) Uani 1 1 d . . . . .
C23 C 0.6625(3) 0.3609(15) 0.7091(5) 0.041(3) Uani 1 1 d . . . . .
H23 H 0.685977 0.297797 0.744230 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6108(3) 0.3632(15) 0.6949(5) 0.040(3) Uani 1 1 d . . . . .
H24 H 0.599729 0.304738 0.721622 0.047 Uiso 1 1 calc R U . . .
C25 C 0.5750(3) 0.4510(15) 0.6415(5) 0.038(3) Uani 1 1 d . . . . .
C26 C 0.5932(3) 0.5406(14) 0.6043(5) 0.039(3) Uani 1 1 d . . . . .
H26 H 0.569529 0.601213 0.568690 0.047 Uiso 1 1 calc R U . . .
C27 C 0.5167(3) 0.4295(18) 0.6218(5) 0.049(4) Uani 1 1 d . . . . .
C28 C 0.4972(3) 0.2656(17) 0.5828(6) 0.065(4) Uani 1 1 d . . . . .
H28A H 0.501304 0.276822 0.544581 0.097 Uiso 1 1 calc R U . . .
H28B H 0.461386 0.249758 0.572143 0.097 Uiso 1 1 calc R U . . .
H28C H 0.516428 0.164268 0.606615 0.097 Uiso 1 1 calc R U . . .
C29 C 0.5064(3) 0.4140(15) 0.6798(5) 0.052(4) Uani 1 1 d . . . . .
H29A H 0.521508 0.305792 0.702221 0.078 Uiso 1 1 calc R U . . .
H29B H 0.469888 0.412143 0.666463 0.078 Uiso 1 1 calc R U . . .
H29C H 0.521382 0.514357 0.707297 0.078 Uiso 1 1 calc R U . . .
C30 C 0.4874(3) 0.5898(17) 0.5841(5) 0.061(4) Uani 1 1 d . U . . .
H30A H 0.504108 0.696907 0.606018 0.091 Uiso 1 1 calc R U . . .
H30B H 0.452728 0.586768 0.579579 0.091 Uiso 1 1 calc R U . . .
H30C H 0.486636 0.587786 0.542846 0.091 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 O1 1.917(9) . ?
Al1 C1 1.957(11) . ?
Al1 C21 2.007(10) . ?
Al1 C11 2.010(10) . ?
O1 C4 1.479(14) . ?
O1 C2 1.506(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.453(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.491(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 C12 1.405(13) . ?
C11 C16 1.455(12) . ?
C12 C13 1.387(13) . ?
C12 C22 1.561(13) . ?
C13 C14 1.402(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(13) . ?
C15 C17 1.586(13) . ?
C16 H16 0.9500 . ?
C17 C20 1.508(15) . ?
C17 C18 1.515(13) . ?
C17 C19 1.531(16) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.405(13) . ?
C21 C26 1.423(12) . ?
C22 C23 1.423(14) . ?
C23 C24 1.410(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.416(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(13) . ?
C25 C27 1.581(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.515(15) . ?
C27 C30 1.541(15) . ?
C27 C29 1.553(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
O1 Al1 C1 104.4(5) . . ?
O1 Al1 C21 107.3(4) . . ?
C1 Al1 C21 124.8(4) . . ?
O1 Al1 C11 106.2(4) . . ?
C1 Al1 C11 123.1(5) . . ?
C21 Al1 C11 89.1(5) . . ?
C4 O1 C2 113.5(10) . . ?
C4 O1 Al1 126.6(7) . . ?
C2 O1 Al1 119.6(7) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 113.1(10) . . ?
C3 C2 H2A 109.0 . . ?
O1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
O1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 C5 108.5(10) . . ?
O1 C4 H4A 110.0 . . ?
C5 C4 H4A 110.0 . . ?
O1 C4 H4B 110.0 . . ?
C5 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C11 C16 117.8(9) . . ?
C12 C11 Al1 109.3(7) . . ?
C16 C11 Al1 132.3(9) . . ?
C13 C12 C11 120.5(8) . . ?
C13 C12 C22 124.0(10) . . ?
C11 C12 C22 115.5(10) . . ?
C12 C13 C14 120.4(9) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 122.1(9) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 117.4(8) . . ?
C14 C15 C17 119.6(9) . . ?
C16 C15 C17 123.0(9) . . ?
C15 C16 C11 121.6(10) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C20 C17 C18 109.3(9) . . ?
C20 C17 C19 111.5(10) . . ?
C18 C17 C19 109.4(9) . . ?
C20 C17 C15 105.9(8) . . ?
C18 C17 C15 110.9(9) . . ?
C19 C17 C15 109.8(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 117.0(9) . . ?
C22 C21 Al1 108.2(7) . . ?
C26 C21 Al1 134.8(8) . . ?
C21 C22 C23 121.7(8) . . ?
C21 C22 C12 117.6(10) . . ?
C23 C22 C12 120.5(10) . . ?
C24 C23 C22 119.1(9) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 121.2(9) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 117.6(8) . . ?
C26 C25 C27 122.3(10) . . ?
C24 C25 C27 119.8(9) . . ?
C25 C26 C21 123.5(9) . . ?
C25 C26 H26 118.3 . . ?
C21 C26 H26 118.3 . . ?
C28 C27 C30 109.7(9) . . ?
C28 C27 C29 108.5(9) . . ?
C30 C27 C29 107.6(9) . . ?
C28 C27 C25 109.5(8) . . ?
C30 C27 C25 110.3(9) . . ?
C29 C27 C25 111.2(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
C4 O1 C2 C3 -76.1(15) . . . . ?
Al1 O1 C2 C3 109.7(12) . . . . ?
C2 O1 C4 C5 107.5(13) . . . . ?
Al1 O1 C4 C5 -78.7(13) . . . . ?
C16 C11 C12 C13 3.3(15) . . . . ?
Al1 C11 C12 C13 175.7(8) . . . . ?
C16 C11 C12 C22 -176.4(8) . . . . ?
Al1 C11 C12 C22 -4.0(11) . . . . ?
C11 C12 C13 C14 -2.7(15) . . . . ?
C22 C12 C13 C14 176.9(9) . . . . ?
C12 C13 C14 C15 -0.9(16) . . . . ?
C13 C14 C15 C16 3.7(16) . . . . ?
C13 C14 C15 C17 -175.7(10) . . . . ?
C14 C15 C16 C11 -3.1(16) . . . . ?
C17 C15 C16 C11 176.4(10) . . . . ?
C12 C11 C16 C15 -0.3(16) . . . . ?
Al1 C11 C16 C15 -170.6(9) . . . . ?
C14 C15 C17 C20 78.2(13) . . . . ?
C16 C15 C17 C20 -101.3(12) . . . . ?
C14 C15 C17 C18 -40.3(14) . . . . ?
C16 C15 C17 C18 140.2(11) . . . . ?
C14 C15 C17 C19 -161.4(10) . . . . ?
C16 C15 C17 C19 19.2(15) . . . . ?
C26 C21 C22 C23 0.1(15) . . . . ?
Al1 C21 C22 C23 -178.2(8) . . . . ?
C26 C21 C22 C12 174.1(9) . . . . ?
Al1 C21 C22 C12 -4.1(11) . . . . ?
C13 C12 C22 C21 -173.9(10) . . . . ?
C11 C12 C22 C21 5.7(14) . . . . ?
C13 C12 C22 C23 0.2(15) . . . . ?
C11 C12 C22 C23 179.8(10) . . . . ?
C21 C22 C23 C24 -1.4(16) . . . . ?
C12 C22 C23 C24 -175.2(9) . . . . ?
C22 C23 C24 C25 2.4(16) . . . . ?
C23 C24 C25 C26 -2.1(16) . . . . ?
C23 C24 C25 C27 171.6(10) . . . . ?
C24 C25 C26 C21 0.8(16) . . . . ?
C27 C25 C26 C21 -172.8(10) . . . . ?
C22 C21 C26 C25 0.2(16) . . . . ?
Al1 C21 C26 C25 177.8(9) . . . . ?
C26 C25 C27 C28 88.7(13) . . . . ?
C24 C25 C27 C28 -84.7(12) . . . . ?
C26 C25 C27 C30 -32.1(14) . . . . ?
C24 C25 C27 C30 154.4(10) . . . . ?
C26 C25 C27 C29 -151.4(11) . . . . ?
C24 C25 C27 C29 35.2(14) . . . . ?

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.463
_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_6_wa3323
_database_code_depnum_ccdc_archive 'CCDC 2394341'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_6_wa3323            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         26 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H53 Al, C6 H6'
_chemical_formula_sum            'C44 H59 Al'
_chemical_formula_weight         614.89

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'

_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                   9.4620(6)
_cell_length_b                   11.3383(6)
_cell_length_c                   19.6914(7)
_cell_angle_alpha                79.522(4)
_cell_angle_beta                 83.939(4)
_cell_angle_gamma                67.200(5)
_cell_volume                     1913.57(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6360
_cell_measurement_theta_min      4.0670
_cell_measurement_theta_max      29.0270

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_T_min  0.75466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            18902
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.924
_diffrn_reflns_theta_max         29.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             9993
_reflns_number_gt                7477
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+0.3984P] 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         9993
_refine_ls_number_parameters     475
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1453
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.032
_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
Al1 Al 0.70682(4) 0.49719(4) 0.74819(2) 0.02250(11) Uani 1 1 d . . . . .
C11 C 0.89530(15) 0.34209(14) 0.76217(7) 0.0240(3) Uani 1 1 d . . . . .
C12 C 0.94415(14) 0.33527(13) 0.82907(7) 0.0221(3) Uani 1 1 d . . . . .
C13 C 1.07716(16) 0.23404(14) 0.85293(7) 0.0275(3) Uani 1 1 d . . . . .
H13 H 1.110665 0.229501 0.897487 0.033 Uiso 1 1 calc R U . . .
C14 C 1.16204(16) 0.13926(15) 0.81268(8) 0.0291(3) Uani 1 1 d . . . . .
H14 H 1.253042 0.071664 0.830159 0.035 Uiso 1 1 calc R U . . .
C15 C 1.11666(15) 0.14118(14) 0.74731(7) 0.0263(3) Uani 1 1 d . . . . .
C151 C 1.20295(17) 0.03425(15) 0.70291(8) 0.0328(3) Uani 1 1 d . . . . .
C152 C 1.0970(2) -0.03463(18) 0.69247(10) 0.0459(4) Uani 1 1 d . . . . .
H15A H 1.005315 0.028131 0.668896 0.069 Uiso 1 1 calc R U . . .
H15B H 1.066551 -0.072841 0.737521 0.069 Uiso 1 1 calc R U . . .
H15C H 1.151492 -0.103042 0.664346 0.069 Uiso 1 1 calc R U . . .
C153 C 1.2484(2) 0.0939(2) 0.63190(9) 0.0481(4) Uani 1 1 d . . . . .
H15D H 1.304509 0.025085 0.604193 0.072 Uiso 1 1 calc R U . . .
H15E H 1.313946 0.139980 0.637854 0.072 Uiso 1 1 calc R U . . .
H15F H 1.155838 0.154663 0.608263 0.072 Uiso 1 1 calc R U . . .
C154 C 1.3466(2) -0.0685(2) 0.73696(11) 0.0595(6) Uani 1 1 d . . . . .
H15G H 1.317827 -0.107933 0.782022 0.089 Uiso 1 1 calc R U . . .
H15H H 1.417954 -0.028047 0.743282 0.089 Uiso 1 1 calc R U . . .
H15I H 1.396051 -0.135354 0.707413 0.089 Uiso 1 1 calc R U . . .
C16 C 0.98298(15) 0.24480(14) 0.72361(7) 0.0267(3) Uani 1 1 d . . . . .
H16 H 0.950546 0.248830 0.678917 0.032 Uiso 1 1 calc R U . . .
C21 C 0.71077(15) 0.53396(13) 0.84087(7) 0.0228(3) Uani 1 1 d . . . . .
C22 C 0.84568(15) 0.43880(13) 0.87064(7) 0.0221(3) Uani 1 1 d . . . . .
C23 C 0.87993(16) 0.44406(15) 0.93703(7) 0.0275(3) Uani 1 1 d . . . . .
H23 H 0.971211 0.381555 0.957257 0.033 Uiso 1 1 calc R U . . .
C24 C 0.78160(17) 0.53996(15) 0.97372(7) 0.0279(3) Uani 1 1 d . . . . .
H24 H 0.806890 0.541106 1.018959 0.033 Uiso 1 1 calc R U . . .
C25 C 0.64624(15) 0.63506(13) 0.94604(7) 0.0236(3) Uani 1 1 d . . . . .
C251 C 0.53635(16) 0.73580(14) 0.98903(7) 0.0267(3) Uani 1 1 d . . . . .
C252 C 0.4209(2) 0.84992(19) 0.94535(9) 0.0478(5) Uani 1 1 d . . . . .
H25A H 0.475421 0.891344 0.910189 0.072 Uiso 1 1 calc R U . . .
H25B H 0.355839 0.912650 0.974966 0.072 Uiso 1 1 calc R U . . .
H25C H 0.356875 0.819432 0.922717 0.072 Uiso 1 1 calc R U . . .
C253 C 0.6248(2) 0.7892(2) 1.02804(11) 0.0543(5) Uani 1 1 d . . . . .
H25D H 0.692746 0.718640 1.060335 0.081 Uiso 1 1 calc R U . . .
H25E H 0.552023 0.855562 1.053752 0.081 Uiso 1 1 calc R U . . .
H25F H 0.686017 0.827372 0.994944 0.081 Uiso 1 1 calc R U . . .
C254 C 0.4506(3) 0.6686(2) 1.04206(10) 0.0540(5) Uani 1 1 d . . . . .
H25G H 0.388272 0.638669 1.017985 0.081 Uiso 1 1 calc R U . . .
H25H H 0.383758 0.729828 1.072073 0.081 Uiso 1 1 calc R U . . .
H25I H 0.524674 0.594404 1.070099 0.081 Uiso 1 1 calc R U . . .
C26 C 0.61513(15) 0.62957(13) 0.87917(7) 0.0234(3) Uani 1 1 d . . . . .
H26 H 0.524977 0.693646 0.858791 0.028 Uiso 1 1 calc R U . . .
C31 C 0.57255(13) 0.58446(12) 0.67008(6) 0.0185(2) Uani 1 1 d . . . . .
C32 C 0.43508(14) 0.56387(12) 0.66532(6) 0.0191(2) Uani 1 1 d . . . . .
C321 C 0.37476(15) 0.48564(13) 0.72562(7) 0.0231(3) Uani 1 1 d . . . . .
C322 C 0.26791(19) 0.42942(18) 0.70171(9) 0.0400(4) Uani 1 1 d . . . . .
H32A H 0.176179 0.500282 0.682500 0.060 Uiso 1 1 calc R U . . .
H32B H 0.237772 0.376597 0.741185 0.060 Uiso 1 1 calc R U . . .
H32C H 0.321617 0.375510 0.666207 0.060 Uiso 1 1 calc R U . . .
C323 C 0.2854(2) 0.57555(18) 0.77830(9) 0.0441(4) Uani 1 1 d . . . . .
H32D H 0.354309 0.607103 0.796621 0.066 Uiso 1 1 calc R U . . .
H32E H 0.244227 0.527664 0.816257 0.066 Uiso 1 1 calc R U . . .
H32F H 0.200763 0.649225 0.755602 0.066 Uiso 1 1 calc R U . . .
C324 C 0.50631(17) 0.37052(16) 0.76159(8) 0.0332(3) Uani 1 1 d . . . . .
H32G H 0.578571 0.325109 0.726728 0.050 Uiso 1 1 calc R U . . .
H32H H 0.464955 0.311021 0.791132 0.050 Uiso 1 1 calc R U . . .
H32I H 0.559574 0.401763 0.789919 0.050 Uiso 1 1 calc R U . . .
C33 C 0.34902(14) 0.61895(13) 0.60654(7) 0.0215(3) Uani 1 1 d . . . . .
H33 H 0.255485 0.607043 0.604948 0.026 Uiso 1 1 calc R U . . .
C34 C 0.39516(14) 0.69113(13) 0.54974(6) 0.0202(2) Uani 1 1 d . . . . .
C341 C 0.29900(15) 0.74400(13) 0.48498(7) 0.0239(3) Uani 1 1 d . . . . .
C342 C 0.14770(18) 0.85116(16) 0.50243(8) 0.0371(4) Uani 1 1 d . . . . .
H34A H 0.082434 0.882301 0.462385 0.056 Uiso 1 1 calc R U . . .
H34B H 0.168752 0.922935 0.514246 0.056 Uiso 1 1 calc R U . . .
H34C H 0.095044 0.816840 0.541833 0.056 Uiso 1 1 calc R U . . .
C343 C 0.26784(18) 0.63473(15) 0.46183(8) 0.0322(3) Uani 1 1 d . . . . .
H34D H 0.211277 0.599112 0.498908 0.048 Uiso 1 1 calc R U . . .
H34E H 0.365490 0.566304 0.451377 0.048 Uiso 1 1 calc R U . . .
H34F H 0.206820 0.668884 0.420391 0.048 Uiso 1 1 calc R U . . .
C344 C 0.3805(2) 0.80093(18) 0.42440(8) 0.0387(4) Uani 1 1 d . . . . .
H34G H 0.478618 0.733906 0.413071 0.058 Uiso 1 1 calc R U . . .
H34H H 0.399051 0.873083 0.437272 0.058 Uiso 1 1 calc R U . . .
H34I H 0.315968 0.832229 0.384104 0.058 Uiso 1 1 calc R U . . .
C35 C 0.52735(14) 0.71286(13) 0.55497(6) 0.0217(3) Uani 1 1 d . . . . .
H35 H 0.560295 0.762627 0.517240 0.026 Uiso 1 1 calc R U . . .
C36 C 0.61413(13) 0.66352(12) 0.61436(6) 0.0196(2) Uani 1 1 d . . . . .
C361 C 0.75806(15) 0.69704(14) 0.61288(7) 0.0252(3) Uani 1 1 d . . . . .
C362 C 0.7183(2) 0.84245(17) 0.58753(10) 0.0408(4) Uani 1 1 d . . . . .
H36A H 0.808784 0.863326 0.589955 0.061 Uiso 1 1 calc R U . . .
H36B H 0.634614 0.892877 0.616860 0.061 Uiso 1 1 calc R U . . .
H36C H 0.686314 0.863750 0.539636 0.061 Uiso 1 1 calc R U . . .
C363 C 0.88200(19) 0.6175(2) 0.56473(11) 0.0481(5) Uani 1 1 d . . . . .
H36D H 0.842557 0.636556 0.518271 0.072 Uiso 1 1 calc R U . . .
H36E H 0.910091 0.525029 0.582300 0.072 Uiso 1 1 calc R U . . .
H36F H 0.972660 0.639871 0.562789 0.072 Uiso 1 1 calc R U . . .
C364 C 0.82341(19) 0.66923(18) 0.68421(9) 0.0388(4) Uani 1 1 d . . . . .
H36G H 0.900102 0.708194 0.682452 0.058 Uiso 1 1 calc R U . . .
H36H H 0.871678 0.575426 0.698411 0.058 Uiso 1 1 calc R U . . .
H36I H 0.740459 0.706213 0.717598 0.058 Uiso 1 1 calc R U . . .
C1S C 0.9017(10) 0.7789(7) 0.8554(5) 0.0477(16) Uani 0.75 1 d . . P A 1
H1S H 0.917570 0.693630 0.848762 0.057 Uiso 0.75 1 calc R U P A 1
C2S C 0.7790(6) 0.8812(6) 0.8266(3) 0.0524(11) Uani 0.75 1 d . . P A 1
H2S H 0.707641 0.867041 0.801836 0.063 Uiso 0.75 1 calc R U P A 1
C3S C 0.7602(8) 1.0042(5) 0.8338(5) 0.0659(18) Uani 0.75 1 d . . P A 1
H3S H 0.677399 1.075958 0.812483 0.079 Uiso 0.75 1 calc R U P A 1
C4S C 0.8605(8) 1.0248(7) 0.8717(5) 0.067(2) Uani 0.75 1 d . . P A 1
H4S H 0.846440 1.110390 0.876742 0.081 Uiso 0.75 1 calc R U P A 1
C5S C 0.9804(5) 0.9217(8) 0.9020(3) 0.0633(12) Uani 0.75 1 d . . P A 1
H5S H 1.049039 0.935029 0.928883 0.076 Uiso 0.75 1 calc R U P A 1
C6S C 1.0006(6) 0.7973(6) 0.8932(3) 0.0522(12) Uani 0.75 1 d . . P A 1
H6S H 1.083931 0.725159 0.913760 0.063 Uiso 0.75 1 calc R U P A 1
C1B C 0.859(3) 0.812(3) 0.8450(15) 0.066(8) Uani 0.25 1 d D . P B 2
H1B H 0.839121 0.752540 0.823222 0.080 Uiso 0.25 1 calc R U P B 2
C2B C 0.965(3) 0.7702(15) 0.8951(10) 0.061(5) Uani 0.25 1 d D . P B 2
H2B H 1.018865 0.680174 0.909114 0.073 Uiso 0.25 1 calc R U P B 2
C3B C 0.9928(14) 0.8587(18) 0.9248(7) 0.057(4) Uani 0.25 1 d D . P B 2
H3B H 1.067791 0.831400 0.958860 0.069 Uiso 0.25 1 calc R U P B 2
C4B C 0.910(3) 0.9880(16) 0.9043(8) 0.065(5) Uani 0.25 1 d D . P B 2
H4B H 0.927943 1.048213 0.926533 0.078 Uiso 0.25 1 calc R U P B 2
C5B C 0.803(3) 1.037(2) 0.8545(9) 0.085(12) Uani 0.25 1 d D . P B 2
H5B H 0.748778 1.126878 0.840418 0.102 Uiso 0.25 1 calc R U P B 2
C6B C 0.7832(19) 0.942(3) 0.8272(8) 0.071(5) Uani 0.25 1 d D . P B 2
H6B H 0.709505 0.969542 0.792624 0.086 Uiso 0.25 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
Al1 C21 1.9516(14) . ?
Al1 C31 1.9606(13) . ?
Al1 C11 1.9611(14) . ?
C11 C16 1.3943(19) . ?
C11 C12 1.4208(18) . ?
C12 C13 1.3897(18) . ?
C12 C22 1.5024(19) . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.4041(19) . ?
C15 C151 1.539(2) . ?
C151 C154 1.528(2) . ?
C151 C153 1.534(2) . ?
C151 C152 1.538(3) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C154 H15I 0.9800 . ?
C16 H16 0.9500 . ?
C21 C26 1.3986(18) . ?
C21 C22 1.4134(18) . ?
C22 C23 1.3965(18) . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.4013(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.3964(18) . ?
C25 C251 1.5323(19) . ?
C251 C252 1.518(2) . ?
C251 C254 1.530(2) . ?
C251 C253 1.534(2) . ?
C252 H25A 0.9800 . ?
C252 H25B 0.9800 . ?
C252 H25C 0.9800 . ?
C253 H25D 0.9800 . ?
C253 H25E 0.9800 . ?
C253 H25F 0.9800 . ?
C254 H25G 0.9800 . ?
C254 H25H 0.9800 . ?
C254 H25I 0.9800 . ?
C26 H26 0.9500 . ?
C31 C36 1.4094(17) . ?
C31 C32 1.4227(17) . ?
C32 C33 1.3910(17) . ?
C32 C321 1.5455(17) . ?
C321 C324 1.5315(19) . ?
C321 C322 1.536(2) . ?
C321 C323 1.537(2) . ?
C322 H32A 0.9800 . ?
C322 H32B 0.9800 . ?
C322 H32C 0.9800 . ?
C323 H32D 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C324 H32G 0.9800 . ?
C324 H32H 0.9800 . ?
C324 H32I 0.9800 . ?
C33 C34 1.3971(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.3824(18) . ?
C34 C341 1.5355(17) . ?
C341 C342 1.531(2) . ?
C341 C344 1.532(2) . ?
C341 C343 1.532(2) . ?
C342 H34A 0.9800 . ?
C342 H34B 0.9800 . ?
C342 H34C 0.9800 . ?
C343 H34D 0.9800 . ?
C343 H34E 0.9800 . ?
C343 H34F 0.9800 . ?
C344 H34G 0.9800 . ?
C344 H34H 0.9800 . ?
C344 H34I 0.9800 . ?
C35 C36 1.4013(17) . ?
C35 H35 0.9500 . ?
C36 C361 1.5457(17) . ?
C361 C364 1.525(2) . ?
C361 C363 1.531(2) . ?
C361 C362 1.539(2) . ?
C362 H36A 0.9800 . ?
C362 H36B 0.9800 . ?
C362 H36C 0.9800 . ?
C363 H36D 0.9800 . ?
C363 H36E 0.9800 . ?
C363 H36F 0.9800 . ?
C364 H36G 0.9800 . ?
C364 H36H 0.9800 . ?
C364 H36I 0.9800 . ?
C1S C6S 1.353(8) . ?
C1S C2S 1.368(7) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.368(6) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.377(11) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.368(8) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.388(7) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C1B C6B 1.361(9) . ?
C1B C2B 1.368(9) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.366(9) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.375(7) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.365(9) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.366(9) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Al1 C31 134.29(6) . . ?
C21 Al1 C11 91.79(6) . . ?
C31 Al1 C11 133.87(6) . . ?
C16 C11 C12 117.97(12) . . ?
C16 C11 Al1 135.54(10) . . ?
C12 C11 Al1 106.49(10) . . ?
C13 C12 C11 119.18(12) . . ?
C13 C12 C22 123.63(12) . . ?
C11 C12 C22 117.18(11) . . ?
C12 C13 C14 121.10(12) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 121.51(13) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 116.71(13) . . ?
C14 C15 C151 122.95(12) . . ?
C16 C15 C151 120.31(12) . . ?
C154 C151 C153 109.19(15) . . ?
C154 C151 C152 107.37(16) . . ?
C153 C151 C152 108.61(14) . . ?
C154 C151 C15 112.45(13) . . ?
C153 C151 C15 109.98(13) . . ?
C152 C151 C15 109.14(13) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C151 C154 H15G 109.5 . . ?
C151 C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
C11 C16 C15 123.51(12) . . ?
C11 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C26 C21 C22 118.88(12) . . ?
C26 C21 Al1 134.40(10) . . ?
C22 C21 Al1 106.71(10) . . ?
C23 C22 C21 118.97(13) . . ?
C23 C22 C12 123.29(12) . . ?
C21 C22 C12 117.74(11) . . ?
C24 C23 C22 120.53(13) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 122.00(12) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 116.68(12) . . ?
C26 C25 C251 122.51(12) . . ?
C24 C25 C251 120.77(12) . . ?
C252 C251 C254 109.18(15) . . ?
C252 C251 C25 112.71(12) . . ?
C254 C251 C25 107.84(13) . . ?
C252 C251 C253 107.67(15) . . ?
C254 C251 C253 108.39(15) . . ?
C25 C251 C253 110.97(13) . . ?
C251 C252 H25A 109.5 . . ?
C251 C252 H25B 109.5 . . ?
H25A C252 H25B 109.5 . . ?
C251 C252 H25C 109.5 . . ?
H25A C252 H25C 109.5 . . ?
H25B C252 H25C 109.5 . . ?
C251 C253 H25D 109.5 . . ?
C251 C253 H25E 109.5 . . ?
H25D C253 H25E 109.5 . . ?
C251 C253 H25F 109.5 . . ?
H25D C253 H25F 109.5 . . ?
H25E C253 H25F 109.5 . . ?
C251 C254 H25G 109.5 . . ?
C251 C254 H25H 109.5 . . ?
H25G C254 H25H 109.5 . . ?
C251 C254 H25I 109.5 . . ?
H25G C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?
C25 C26 C21 122.93(12) . . ?
C25 C26 H26 118.5 . . ?
C21 C26 H26 118.5 . . ?
C36 C31 C32 117.55(11) . . ?
C36 C31 Al1 120.91(9) . . ?
C32 C31 Al1 121.41(9) . . ?
C33 C32 C31 119.89(11) . . ?
C33 C32 C321 118.71(11) . . ?
C31 C32 C321 121.36(11) . . ?
C324 C321 C322 106.39(12) . . ?
C324 C321 C323 109.11(13) . . ?
C322 C321 C323 108.54(13) . . ?
C324 C321 C32 111.47(11) . . ?
C322 C321 C32 112.59(11) . . ?
C323 C321 C32 108.64(12) . . ?
C321 C322 H32A 109.5 . . ?
C321 C322 H32B 109.5 . . ?
H32A C322 H32B 109.5 . . ?
C321 C322 H32C 109.5 . . ?
H32A C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C321 C323 H32D 109.5 . . ?
C321 C323 H32E 109.5 . . ?
H32D C323 H32E 109.5 . . ?
C321 C323 H32F 109.5 . . ?
H32D C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C321 C324 H32G 109.5 . . ?
C321 C324 H32H 109.5 . . ?
H32G C324 H32H 109.5 . . ?
C321 C324 H32I 109.5 . . ?
H32G C324 H32I 109.5 . . ?
H32H C324 H32I 109.5 . . ?
C32 C33 C34 122.39(11) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C35 C34 C33 117.55(11) . . ?
C35 C34 C341 122.55(11) . . ?
C33 C34 C341 119.90(11) . . ?
C342 C341 C344 108.39(13) . . ?
C342 C341 C343 110.24(12) . . ?
C344 C341 C343 107.66(12) . . ?
C342 C341 C34 108.54(11) . . ?
C344 C341 C34 112.21(11) . . ?
C343 C341 C34 109.79(11) . . ?
C341 C342 H34A 109.5 . . ?
C341 C342 H34B 109.5 . . ?
H34A C342 H34B 109.5 . . ?
C341 C342 H34C 109.5 . . ?
H34A C342 H34C 109.5 . . ?
H34B C342 H34C 109.5 . . ?
C341 C343 H34D 109.5 . . ?
C341 C343 H34E 109.5 . . ?
H34D C343 H34E 109.5 . . ?
C341 C343 H34F 109.5 . . ?
H34D C343 H34F 109.5 . . ?
H34E C343 H34F 109.5 . . ?
C341 C344 H34G 109.5 . . ?
C341 C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C341 C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
C34 C35 C36 121.84(11) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C31 120.62(11) . . ?
C35 C36 C361 115.92(11) . . ?
C31 C36 C361 123.42(11) . . ?
C364 C361 C363 108.63(14) . . ?
C364 C361 C362 106.10(13) . . ?
C363 C361 C362 109.87(14) . . ?
C364 C361 C36 112.58(11) . . ?
C363 C361 C36 109.18(12) . . ?
C362 C361 C36 110.42(11) . . ?
C361 C362 H36A 109.5 . . ?
C361 C362 H36B 109.5 . . ?
H36A C362 H36B 109.5 . . ?
C361 C362 H36C 109.5 . . ?
H36A C362 H36C 109.5 . . ?
H36B C362 H36C 109.5 . . ?
C361 C363 H36D 109.5 . . ?
C361 C363 H36E 109.5 . . ?
H36D C363 H36E 109.5 . . ?
C361 C363 H36F 109.5 . . ?
H36D C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
C361 C364 H36G 109.5 . . ?
C361 C364 H36H 109.5 . . ?
H36G C364 H36H 109.5 . . ?
C361 C364 H36I 109.5 . . ?
H36G C364 H36I 109.5 . . ?
H36H C364 H36I 109.5 . . ?
C6S C1S C2S 120.9(7) . . ?
C6S C1S H1S 119.6 . . ?
C2S C1S H1S 119.6 . . ?
C3S C2S C1S 119.4(7) . . ?
C3S C2S H2S 120.3 . . ?
C1S C2S H2S 120.3 . . ?
C2S C3S C4S 120.4(7) . . ?
C2S C3S H3S 119.8 . . ?
C4S C3S H3S 119.8 . . ?
C5S C4S C3S 119.9(5) . . ?
C5S C4S H4S 120.1 . . ?
C3S C4S H4S 120.1 . . ?
C4S C5S C6S 119.3(5) . . ?
C4S C5S H5S 120.4 . . ?
C6S C5S H5S 120.4 . . ?
C1S C6S C5S 120.1(5) . . ?
C1S C6S H6S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C6B C1B C2B 118.2(18) . . ?
C6B C1B H1B 120.9 . . ?
C2B C1B H1B 120.9 . . ?
C3B C2B C1B 119.5(16) . . ?
C3B C2B H2B 120.2 . . ?
C1B C2B H2B 120.2 . . ?
C2B C3B C4B 118.4(14) . . ?
C2B C3B H3B 120.8 . . ?
C4B C3B H3B 120.8 . . ?
C5B C4B C3B 125.2(17) . . ?
C5B C4B H4B 117.4 . . ?
C3B C4B H4B 117.4 . . ?
C4B C5B C6B 112.6(17) . . ?
C4B C5B H5B 123.7 . . ?
C6B C5B H5B 123.7 . . ?
C1B C6B C5B 126.0(16) . . ?
C1B C6B H6B 117.0 . . ?
C5B C6B H6B 117.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C11 C12 C13 0.9(2) . . . . ?
Al1 C11 C12 C13 -179.67(11) . . . . ?
C16 C11 C12 C22 -178.25(12) . . . . ?
Al1 C11 C12 C22 1.21(15) . . . . ?
C11 C12 C13 C14 -0.5(2) . . . . ?
C22 C12 C13 C14 178.57(13) . . . . ?
C12 C13 C14 C15 -0.6(2) . . . . ?
C13 C14 C15 C16 1.3(2) . . . . ?
C13 C14 C15 C151 -176.73(14) . . . . ?
C14 C15 C151 C154 -3.0(2) . . . . ?
C16 C15 C151 C154 179.05(16) . . . . ?
C14 C15 C151 C153 -124.94(16) . . . . ?
C16 C15 C151 C153 57.14(19) . . . . ?
C14 C15 C151 C152 116.01(16) . . . . ?
C16 C15 C151 C152 -61.91(18) . . . . ?
C12 C11 C16 C15 -0.2(2) . . . . ?
Al1 C11 C16 C15 -179.46(12) . . . . ?
C14 C15 C16 C11 -0.9(2) . . . . ?
C151 C15 C16 C11 177.19(14) . . . . ?
C26 C21 C22 C23 -0.6(2) . . . . ?
Al1 C21 C22 C23 178.29(11) . . . . ?
C26 C21 C22 C12 178.45(12) . . . . ?
Al1 C21 C22 C12 -2.63(15) . . . . ?
C13 C12 C22 C23 1.0(2) . . . . ?
C11 C12 C22 C23 -179.95(13) . . . . ?
C13 C12 C22 C21 -178.08(13) . . . . ?
C11 C12 C22 C21 1.01(18) . . . . ?
C21 C22 C23 C24 1.1(2) . . . . ?
C12 C22 C23 C24 -177.91(13) . . . . ?
C22 C23 C24 C25 -0.5(2) . . . . ?
C23 C24 C25 C26 -0.5(2) . . . . ?
C23 C24 C25 C251 177.14(13) . . . . ?
C26 C25 C251 C252 -17.8(2) . . . . ?
C24 C25 C251 C252 164.70(15) . . . . ?
C26 C25 C251 C254 102.79(17) . . . . ?
C24 C25 C251 C254 -74.72(18) . . . . ?
C26 C25 C251 C253 -138.64(16) . . . . ?
C24 C25 C251 C253 43.9(2) . . . . ?
C24 C25 C26 C21 1.0(2) . . . . ?
C251 C25 C26 C21 -176.60(13) . . . . ?
C22 C21 C26 C25 -0.4(2) . . . . ?
Al1 C21 C26 C25 -179.00(11) . . . . ?
C36 C31 C32 C33 1.26(18) . . . . ?
Al1 C31 C32 C33 -174.75(9) . . . . ?
C36 C31 C32 C321 -176.22(11) . . . . ?
Al1 C31 C32 C321 7.77(17) . . . . ?
C33 C32 C321 C324 144.68(13) . . . . ?
C31 C32 C321 C324 -37.81(17) . . . . ?
C33 C32 C321 C322 25.20(18) . . . . ?
C31 C32 C321 C322 -157.29(13) . . . . ?
C33 C32 C321 C323 -95.06(15) . . . . ?
C31 C32 C321 C323 82.46(16) . . . . ?
C31 C32 C33 C34 2.4(2) . . . . ?
C321 C32 C33 C34 179.97(12) . . . . ?
C32 C33 C34 C35 -3.45(19) . . . . ?
C32 C33 C34 C341 177.10(12) . . . . ?
C35 C34 C341 C342 -109.84(15) . . . . ?
C33 C34 C341 C342 69.58(16) . . . . ?
C35 C34 C341 C344 9.92(19) . . . . ?
C33 C34 C341 C344 -170.66(13) . . . . ?
C35 C34 C341 C343 129.61(14) . . . . ?
C33 C34 C341 C343 -50.98(16) . . . . ?
C33 C34 C35 C36 0.80(19) . . . . ?
C341 C34 C35 C36 -179.77(12) . . . . ?
C34 C35 C36 C31 2.9(2) . . . . ?
C34 C35 C36 C361 -179.39(12) . . . . ?
C32 C31 C36 C35 -3.83(18) . . . . ?
Al1 C31 C36 C35 172.20(10) . . . . ?
C32 C31 C36 C361 178.59(12) . . . . ?
Al1 C31 C36 C361 -5.37(17) . . . . ?
C35 C36 C361 C364 165.98(13) . . . . ?
C31 C36 C361 C364 -16.34(19) . . . . ?
C35 C36 C361 C363 -73.31(16) . . . . ?
C31 C36 C361 C363 104.38(16) . . . . ?
C35 C36 C361 C362 47.59(16) . . . . ?
C31 C36 C361 C362 -134.73(14) . . . . ?
C6S C1S C2S C3S 2.8(15) . . . . ?
C1S C2S C3S C4S -2.3(13) . . . . ?
C2S C3S C4S C5S 0.4(11) . . . . ?
C3S C4S C5S C6S 1.0(9) . . . . ?
C2S C1S C6S C5S -1.4(13) . . . . ?
C4S C5S C6S C1S -0.5(8) . . . . ?
C6B C1B C2B C3B -1(4) . . . . ?
C1B C2B C3B C4B 2(3) . . . . ?
C2B C3B C4B C5B -2(2) . . . . ?
C3B C4B C5B C6B 2(3) . . . . ?
C2B C1B C6B C5B 1(4) . . . . ?
C4B C5B C6B C1B -1(3) . . . . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.045



_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_py_wa3490
_database_code_depnum_ccdc_archive 'CCDC 2394336'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2024-12-02 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         'C26 H32 Al N, 0.5(C6 H6)'
_chemical_formula_sum            'C29 H35 Al N'
_chemical_formula_weight         424.56

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'
Al Al 0.0645 0.0514 '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                   16.4386(7)
_cell_length_b                   18.5881(6)
_cell_length_c                   18.6041(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.920(5)
_cell_angle_gamma                90
_cell_volume                     5196.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7757
_cell_measurement_theta_min      2.6460
_cell_measurement_theta_max      28.8230

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_T_min  0.53355
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            51723
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.395
_diffrn_reflns_theta_max         25.682
_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             9867
_reflns_number_gt                7643
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_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)+(0.0600P)²+1.2167P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         9867
_refine_ls_number_parameters     588
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.025
_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
Al1 Al 0.78374(4) 0.43578(3) 0.80829(3) 0.03216(14) Uani 1 1 d . . . . .
C1 C 0.88370(16) 0.47138(12) 0.90166(13) 0.0557(6) Uani 1 1 d . . . . .
H1A H 0.892662 0.439754 0.946385 0.084 Uiso 1 1 calc R U . . .
H1B H 0.870670 0.520255 0.913714 0.084 Uiso 1 1 calc R U . . .
H1C H 0.937760 0.471945 0.891563 0.084 Uiso 1 1 calc R U . . .
N1 N 0.81706(9) 0.33656(8) 0.78910(8) 0.0312(3) Uani 1 1 d . . . . .
C11N C 0.76488(13) 0.30234(11) 0.72297(11) 0.0414(5) Uani 1 1 d . . . . .
H11N H 0.719599 0.328913 0.682980 0.050 Uiso 1 1 calc R U . . .
C12N C 0.77408(15) 0.23056(11) 0.71056(12) 0.0492(5) Uani 1 1 d . . . . .
H12N H 0.735778 0.208196 0.662911 0.059 Uiso 1 1 calc R U . . .
C13N C 0.83936(14) 0.19142(11) 0.76787(12) 0.0447(5) Uani 1 1 d . . . . .
H13N H 0.845941 0.141403 0.761200 0.054 Uiso 1 1 calc R U . . .
C14N C 0.89469(14) 0.22615(11) 0.83478(13) 0.0491(5) Uani 1 1 d . . . . .
H14N H 0.941360 0.200709 0.874745 0.059 Uiso 1 1 calc R U . . .
C15N C 0.88202(13) 0.29835(10) 0.84361(11) 0.0405(5) Uani 1 1 d . . . . .
H15N H 0.920881 0.321965 0.890179 0.049 Uiso 1 1 calc R U . . .
C11 C 0.73438(12) 0.48832(9) 0.70669(10) 0.0304(4) Uani 1 1 d . . . . .
C12 C 0.64038(11) 0.48854(8) 0.67969(10) 0.0275(4) Uani 1 1 d . . . . .
C13 C 0.58917(12) 0.52208(9) 0.60820(10) 0.0317(4) Uani 1 1 d . . . . .
H13 H 0.526084 0.520584 0.588610 0.038 Uiso 1 1 calc R U . . .
C14 C 0.62933(12) 0.55741(9) 0.56569(10) 0.0334(4) Uani 1 1 d . . . . .
H14 H 0.593012 0.579876 0.517426 0.040 Uiso 1 1 calc R U . . .
C15 C 0.72200(12) 0.56095(9) 0.59185(10) 0.0307(4) Uani 1 1 d . . . . .
C16 C 0.77217(12) 0.52506(9) 0.66191(10) 0.0314(4) Uani 1 1 d . . . . .
H16 H 0.835162 0.525595 0.680163 0.038 Uiso 1 1 calc R U . . .
C17 C 0.76300(13) 0.60492(10) 0.54504(11) 0.0354(4) Uani 1 1 d . . . . .
C18 C 0.86417(13) 0.59951(11) 0.57815(12) 0.0410(5) Uani 1 1 d . . . . .
H18A H 0.889561 0.617172 0.632439 0.061 Uiso 1 1 calc R U . . .
H18B H 0.886454 0.628676 0.546114 0.061 Uiso 1 1 calc R U . . .
H18C H 0.881508 0.549196 0.577167 0.061 Uiso 1 1 calc R U . . .
C19 C 0.72587(16) 0.57911(13) 0.45918(12) 0.0528(6) Uani 1 1 d . . . . .
H19A H 0.741539 0.528447 0.457551 0.079 Uiso 1 1 calc R U . . .
H19B H 0.751421 0.608124 0.429496 0.079 Uiso 1 1 calc R U . . .
H19C H 0.660966 0.584299 0.435753 0.079 Uiso 1 1 calc R U . . .
C20 C 0.73811(15) 0.68443(10) 0.54716(14) 0.0489(5) Uani 1 1 d . . . . .
H20A H 0.673202 0.689153 0.525976 0.073 Uiso 1 1 calc R U . . .
H20B H 0.761177 0.713025 0.515287 0.073 Uiso 1 1 calc R U . . .
H20C H 0.764082 0.701759 0.601577 0.073 Uiso 1 1 calc R U . . .
C21 C 0.66116(12) 0.42358(9) 0.80277(10) 0.0310(4) Uani 1 1 d . . . . .
C22 C 0.60117(12) 0.45421(8) 0.73100(10) 0.0279(4) Uani 1 1 d . . . . .
C23 C 0.51026(12) 0.45327(9) 0.71290(10) 0.0312(4) Uani 1 1 d . . . . .
H23 H 0.469986 0.473357 0.664611 0.037 Uiso 1 1 calc R U . . .
C24 C 0.47749(12) 0.42344(9) 0.76428(11) 0.0332(4) Uani 1 1 d . . . . .
H24 H 0.415141 0.423662 0.750390 0.040 Uiso 1 1 calc R U . . .
C25 C 0.53381(13) 0.39322(9) 0.83569(11) 0.0319(4) Uani 1 1 d . . . . .
C26 C 0.62543(13) 0.39405(9) 0.85249(10) 0.0340(4) Uani 1 1 d . . . . .
H26 H 0.665210 0.373261 0.900555 0.041 Uiso 1 1 calc R U . . .
C27 C 0.49962(14) 0.36243(10) 0.89461(12) 0.0404(5) Uani 1 1 d . . . . .
C28 C 0.5357(2) 0.28707(13) 0.91961(18) 0.0711(8) Uani 1 1 d . . . . .
H28A H 0.519419 0.256374 0.873016 0.107 Uiso 1 1 calc R U . . .
H28B H 0.510421 0.267177 0.954823 0.107 Uiso 1 1 calc R U . . .
H28C H 0.600704 0.289048 0.947116 0.107 Uiso 1 1 calc R U . . .
C29 C 0.5277(2) 0.41237(16) 0.96481(16) 0.0863(10) Uani 1 1 d . . . . .
H29A H 0.592677 0.417294 0.987932 0.129 Uiso 1 1 calc R U . . .
H29B H 0.508369 0.392461 1.004061 0.129 Uiso 1 1 calc R U . . .
H29C H 0.500401 0.459701 0.947871 0.129 Uiso 1 1 calc R U . . .
C30 C 0.39774(18) 0.35675(16) 0.85934(17) 0.0736(8) Uani 1 1 d . . . . .
H30A H 0.371791 0.405075 0.847976 0.110 Uiso 1 1 calc R U . . .
H30B H 0.378805 0.332830 0.896932 0.110 Uiso 1 1 calc R U . . .
H30C H 0.377579 0.328724 0.810575 0.110 Uiso 1 1 calc R U . . .
Al2 Al 0.67377(4) 0.16122(3) 0.43785(3) 0.03166(14) Uani 1 1 d . . . . .
C2 C 0.64537(16) 0.06635(11) 0.38785(13) 0.0502(5) Uani 1 1 d . . . . .
H2A H 0.687515 0.054755 0.364457 0.075 Uiso 1 1 calc R U . . .
H2B H 0.584749 0.066847 0.346708 0.075 Uiso 1 1 calc R U . . .
H2C H 0.649630 0.030002 0.427380 0.075 Uiso 1 1 calc R U . . .
N2 N 0.79722(10) 0.15095(8) 0.52325(9) 0.0340(3) Uani 1 1 d . . . . .
C21N C 0.85182(14) 0.20788(10) 0.54504(13) 0.0445(5) Uani 1 1 d . . . . .
H21N H 0.833675 0.251016 0.515413 0.053 Uiso 1 1 calc R U . . .
C22N C 0.93300(15) 0.20675(11) 0.60840(14) 0.0512(5) Uani 1 1 d . . . . .
H22N H 0.970048 0.248163 0.621842 0.061 Uiso 1 1 calc R U . . .
C23N C 0.95963(14) 0.14451(12) 0.65200(13) 0.0475(5) Uani 1 1 d . . . . .
H23N H 1.014784 0.142543 0.696641 0.057 Uiso 1 1 calc R U . . .
C24N C 0.90491(15) 0.08540(11) 0.62970(13) 0.0496(5) Uani 1 1 d . . . . .
H24N H 0.922127 0.041640 0.658288 0.060 Uiso 1 1 calc R U . . .
C25N C 0.82500(14) 0.09028(10) 0.56557(12) 0.0428(5) Uani 1 1 d . . . . .
H25N H 0.787743 0.049028 0.550452 0.051 Uiso 1 1 calc R U . . .
C31 C 0.67838(12) 0.25508(9) 0.38877(10) 0.0323(4) Uani 1 1 d . . . . .
C32 C 0.64407(11) 0.30815(9) 0.42372(9) 0.0282(4) Uani 1 1 d . . . . .
C33 C 0.64026(12) 0.37952(9) 0.39993(11) 0.0334(4) Uani 1 1 d . . . . .
H33 H 0.617872 0.415154 0.423744 0.040 Uiso 1 1 calc R U . . .
C34 C 0.66871(12) 0.39947(10) 0.34186(11) 0.0351(4) Uani 1 1 d . . . . .
H34 H 0.664815 0.448503 0.326406 0.042 Uiso 1 1 calc R U . . .
C35 C 0.70276(12) 0.34931(10) 0.30585(10) 0.0335(4) Uani 1 1 d . . . . .
C36 C 0.70662(13) 0.27762(10) 0.33095(11) 0.0352(4) Uani 1 1 d . . . . .
H36 H 0.729755 0.242439 0.307259 0.042 Uiso 1 1 calc R U . . .
C37 C 0.73944(14) 0.37126(11) 0.24493(12) 0.0406(5) Uani 1 1 d . . . . .
C38 C 0.71596(17) 0.31531(13) 0.17936(12) 0.0558(6) Uani 1 1 d . . . . .
H38A H 0.744999 0.269567 0.201437 0.084 Uiso 1 1 calc R U . . .
H38B H 0.736511 0.332046 0.139612 0.084 Uiso 1 1 calc R U . . .
H38C H 0.651316 0.308432 0.154999 0.084 Uiso 1 1 calc R U . . .
C39 C 0.84075(15) 0.37805(14) 0.28708(14) 0.0570(6) Uani 1 1 d . . . . .
H39A H 0.855673 0.414653 0.328379 0.086 Uiso 1 1 calc R U . . .
H39B H 0.865313 0.392161 0.249165 0.086 Uiso 1 1 calc R U . . .
H39C H 0.866091 0.331700 0.310680 0.086 Uiso 1 1 calc R U . . .
C40 C 0.70139(18) 0.44353(13) 0.20626(15) 0.0621(7) Uani 1 1 d . . . . .
H40A H 0.636229 0.441473 0.183838 0.093 Uiso 1 1 calc R U . . .
H40B H 0.721606 0.453505 0.164430 0.093 Uiso 1 1 calc R U . . .
H40C H 0.721992 0.481820 0.245803 0.093 Uiso 1 1 calc R U . . .
C41 C 0.60898(11) 0.20766(9) 0.49493(9) 0.0279(4) Uani 1 1 d . . . . .
C42 C 0.61088(11) 0.28340(9) 0.48347(9) 0.0267(4) Uani 1 1 d . . . . .
C43 C 0.57922(12) 0.32947(9) 0.52544(9) 0.0292(4) Uani 1 1 d . . . . .
H43 H 0.583362 0.380022 0.520165 0.035 Uiso 1 1 calc R U . . .
C44 C 0.54171(12) 0.30280(9) 0.57484(9) 0.0302(4) Uani 1 1 d . . . . .
H44 H 0.520688 0.335471 0.602714 0.036 Uiso 1 1 calc R U . . .
C45 C 0.53429(12) 0.22879(9) 0.58436(9) 0.0302(4) Uani 1 1 d . . . . .
C46 C 0.56984(12) 0.18327(9) 0.54427(9) 0.0300(4) Uani 1 1 d . . . . .
H46 H 0.567060 0.132828 0.551172 0.036 Uiso 1 1 calc R U . . .
C47 C 0.49135(14) 0.19738(9) 0.63680(10) 0.0384(4) Uani 1 1 d D . . . .
C48 C 0.5573(2) 0.15162(17) 0.70081(16) 0.0583(8) Uani 0.83 1 d D . P A 1
H48A H 0.578634 0.112889 0.677128 0.087 Uiso 0.83 1 calc R U P A 1
H48B H 0.528467 0.130806 0.732892 0.087 Uiso 0.83 1 calc R U P A 1
H48C H 0.607753 0.181401 0.734041 0.087 Uiso 0.83 1 calc R U P A 1
C49 C 0.41081(18) 0.15010(13) 0.58482(15) 0.0462(6) Uani 0.83 1 d D . P A 1
H49A H 0.432019 0.109629 0.563323 0.069 Uiso 0.83 1 calc R U P A 1
H49B H 0.369227 0.179163 0.541576 0.069 Uiso 0.83 1 calc R U P A 1
H49C H 0.380484 0.131739 0.616825 0.069 Uiso 0.83 1 calc R U P A 1
C50 C 0.4536(2) 0.25540(13) 0.67291(16) 0.0507(7) Uani 0.83 1 d D . P A 1
H50A H 0.426641 0.232652 0.705499 0.076 Uiso 0.83 1 calc R U P A 1
H50B H 0.408303 0.283182 0.630876 0.076 Uiso 0.83 1 calc R U P A 1
H50C H 0.501632 0.287561 0.705516 0.076 Uiso 0.83 1 calc R U P A 1
C48B C 0.5134(9) 0.1163(4) 0.6562(8) 0.045(3) Uiso 0.17 1 d D . P A 2
H48D H 0.577530 0.108689 0.673238 0.067 Uiso 0.17 1 calc R U P A 2
H48E H 0.481046 0.087354 0.609146 0.067 Uiso 0.17 1 calc R U P A 2
H48F H 0.495530 0.101831 0.698320 0.067 Uiso 0.17 1 calc R U P A 2
C49B C 0.3940(7) 0.2175(12) 0.6111(13) 0.107(7) Uiso 0.17 1 d D . P A 2
H49D H 0.375898 0.208890 0.654446 0.160 Uiso 0.17 1 calc R U P A 2
H49E H 0.357497 0.188031 0.565730 0.160 Uiso 0.17 1 calc R U P A 2
H49F H 0.385835 0.268440 0.596402 0.160 Uiso 0.17 1 calc R U P A 2
C50B C 0.5515(10) 0.2276(8) 0.7207(6) 0.070(4) Uiso 0.17 1 d D . P A 2
H50D H 0.535772 0.203817 0.760317 0.105 Uiso 0.17 1 calc R U P A 2
H50E H 0.542093 0.279544 0.721977 0.105 Uiso 0.17 1 calc R U P A 2
H50F H 0.614226 0.218201 0.732056 0.105 Uiso 0.17 1 calc R U P A 2
C1S C 0.88734(17) 0.39333(12) 0.52288(15) 0.0561(6) Uani 1 1 d . . . . .
H1S H 0.837039 0.388803 0.474265 0.067 Uiso 1 1 calc R U . . .
C2S C 0.97025(19) 0.40075(19) 0.52371(17) 0.0812(9) Uani 1 1 d . . . . .
H2S H 0.977738 0.401746 0.475705 0.097 Uiso 1 1 calc R U . . .
C3S C 1.0424(2) 0.4067(3) 0.5937(2) 0.1117(14) Uani 1 1 d . . . . .
H3S H 1.100130 0.412221 0.594206 0.134 Uiso 1 1 calc R U . . .
C4S C 1.0324(2) 0.4049(2) 0.66292(18) 0.0999(12) Uani 1 1 d . . . . .
H4S H 1.082945 0.408177 0.711501 0.120 Uiso 1 1 calc R U . . .
C5S C 0.9488(2) 0.39836(15) 0.66209(17) 0.0738(8) Uani 1 1 d . . . . .
H5S H 0.941216 0.397976 0.710073 0.089 Uiso 1 1 calc R U . . .
C6S C 0.87661(18) 0.39240(12) 0.59205(16) 0.0590(6) Uani 1 1 d . . . . .
H6S H 0.818756 0.387585 0.591347 0.071 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 C1 1.960(2) . ?
Al1 C11 1.9853(18) . ?
Al1 C21 1.9886(19) . ?
Al1 N1 1.9969(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C15N 1.340(2) . ?
N1 C11N 1.341(2) . ?
C11N C12N 1.373(3) . ?
C11N H11N 0.9500 . ?
C12N C13N 1.375(3) . ?
C12N H12N 0.9500 . ?
C13N C14N 1.370(3) . ?
C13N H13N 0.9500 . ?
C14N C15N 1.378(3) . ?
C14N H14N 0.9500 . ?
C15N H15N 0.9500 . ?
C11 C16 1.402(3) . ?
C11 C12 1.418(2) . ?
C12 C13 1.399(2) . ?
C12 C22 1.494(2) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(2) . ?
C15 C17 1.535(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.525(3) . ?
C17 C19 1.537(3) . ?
C17 C20 1.538(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.394(3) . ?
C21 C22 1.418(2) . ?
C22 C23 1.393(2) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(3) . ?
C25 C27 1.531(3) . ?
C26 H26 0.9500 . ?
C27 C29 1.514(3) . ?
C27 C28 1.519(3) . ?
C27 C30 1.535(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Al2 C2 1.960(2) . ?
Al2 C41 1.9809(18) . ?
Al2 C31 1.9848(18) . ?
Al2 N2 2.0160(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 C21N 1.340(2) . ?
N2 C25N 1.345(2) . ?
C21N C22N 1.377(3) . ?
C21N H21N 0.9500 . ?
C22N C23N 1.378(3) . ?
C22N H22N 0.9500 . ?
C23N C24N 1.373(3) . ?
C23N H23N 0.9500 . ?
C24N C25N 1.373(3) . ?
C24N H24N 0.9500 . ?
C25N H25N 0.9500 . ?
C31 C36 1.397(3) . ?
C31 C32 1.418(2) . ?
C32 C33 1.392(2) . ?
C32 C42 1.496(2) . ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.405(2) . ?
C35 C37 1.539(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.529(3) . ?
C37 C39 1.532(3) . ?
C37 C40 1.532(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.393(2) . ?
C41 C42 1.426(2) . ?
C42 C43 1.394(2) . ?
C43 C44 1.389(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.399(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(2) . ?
C45 C47 1.533(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.507(3) . ?
C47 C49B 1.519(8) . ?
C47 C50 1.529(3) . ?
C47 C49 1.556(3) . ?
C47 C48B 1.558(7) . ?
C47 C50B 1.574(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C1S C2S 1.364(4) . ?
C1S C6S 1.368(4) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.365(4) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.364(5) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.373(4) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.365(4) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Al1 C11 123.36(9) . . ?
C1 Al1 C21 123.52(10) . . ?
C11 Al1 C21 89.57(8) . . ?
C1 Al1 N1 106.15(8) . . ?
C11 Al1 N1 108.65(7) . . ?
C21 Al1 N1 103.36(7) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15N N1 C11N 117.39(16) . . ?
C15N N1 Al1 123.12(12) . . ?
C11N N1 Al1 118.84(12) . . ?
N1 C11N C12N 122.83(17) . . ?
N1 C11N H11N 118.6 . . ?
C12N C11N H11N 118.6 . . ?
C11N C12N C13N 119.24(19) . . ?
C11N C12N H12N 120.4 . . ?
C13N C12N H12N 120.4 . . ?
C14N C13N C12N 118.52(19) . . ?
C14N C13N H13N 120.7 . . ?
C12N C13N H13N 120.7 . . ?
C13N C14N C15N 119.38(18) . . ?
C13N C14N H14N 120.3 . . ?
C15N C14N H14N 120.3 . . ?
N1 C15N C14N 122.58(18) . . ?
N1 C15N H15N 118.7 . . ?
C14N C15N H15N 118.7 . . ?
C16 C11 C12 118.03(15) . . ?
C16 C11 Al1 134.17(14) . . ?
C12 C11 Al1 107.74(12) . . ?
C13 C12 C11 119.15(16) . . ?
C13 C12 C22 123.25(16) . . ?
C11 C12 C22 117.57(15) . . ?
C14 C13 C12 120.79(17) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 121.84(16) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 116.69(16) . . ?
C16 C15 C17 123.68(16) . . ?
C14 C15 C17 119.60(15) . . ?
C15 C16 C11 123.41(17) . . ?
C15 C16 H16 118.3 . . ?
C11 C16 H16 118.3 . . ?
C18 C17 C15 113.18(15) . . ?
C18 C17 C19 107.92(17) . . ?
C15 C17 C19 110.03(15) . . ?
C18 C17 C20 108.12(15) . . ?
C15 C17 C20 108.33(16) . . ?
C19 C17 C20 109.20(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.62(17) . . ?
C26 C21 Al1 134.55(14) . . ?
C22 C21 Al1 107.82(13) . . ?
C23 C22 C21 119.40(16) . . ?
C23 C22 C12 123.33(15) . . ?
C21 C22 C12 117.22(15) . . ?
C24 C23 C22 121.08(16) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.61(17) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 116.39(16) . . ?
C24 C25 C27 122.59(17) . . ?
C26 C25 C27 121.00(16) . . ?
C21 C26 C25 123.88(17) . . ?
C21 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C29 C27 C28 110.9(2) . . ?
C29 C27 C25 108.42(17) . . ?
C28 C27 C25 110.63(17) . . ?
C29 C27 C30 108.0(2) . . ?
C28 C27 C30 106.9(2) . . ?
C25 C27 C30 111.91(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 Al2 C41 124.75(9) . . ?
C2 Al2 C31 128.22(9) . . ?
C41 Al2 C31 89.58(7) . . ?
C2 Al2 N2 105.00(8) . . ?
C41 Al2 N2 101.95(7) . . ?
C31 Al2 N2 103.41(7) . . ?
Al2 C2 H2A 109.5 . . ?
Al2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C21N N2 C25N 117.29(17) . . ?
C21N N2 Al2 120.03(12) . . ?
C25N N2 Al2 122.35(14) . . ?
N2 C21N C22N 123.03(18) . . ?
N2 C21N H21N 118.5 . . ?
C22N C21N H21N 118.5 . . ?
C21N C22N C23N 118.9(2) . . ?
C21N C22N H22N 120.6 . . ?
C23N C22N H22N 120.6 . . ?
C24N C23N C22N 118.7(2) . . ?
C24N C23N H23N 120.6 . . ?
C22N C23N H23N 120.6 . . ?
C23N C24N C25N 119.22(18) . . ?
C23N C24N H24N 120.4 . . ?
C25N C24N H24N 120.4 . . ?
N2 C25N C24N 122.8(2) . . ?
N2 C25N H25N 118.6 . . ?
C24N C25N H25N 118.6 . . ?
C36 C31 C32 117.54(16) . . ?
C36 C31 Al2 134.76(14) . . ?
C32 C31 Al2 107.70(12) . . ?
C33 C32 C31 119.49(16) . . ?
C33 C32 C42 123.13(15) . . ?
C31 C32 C42 117.36(15) . . ?
C34 C33 C32 121.01(17) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 121.54(16) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C36 116.65(16) . . ?
C34 C35 C37 122.08(16) . . ?
C36 C35 C37 121.18(16) . . ?
C31 C36 C35 123.76(17) . . ?
C31 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
C38 C37 C39 109.58(18) . . ?
C38 C37 C40 107.39(18) . . ?
C39 C37 C40 108.67(19) . . ?
C38 C37 C35 111.09(17) . . ?
C39 C37 C35 108.31(16) . . ?
C40 C37 C35 111.76(16) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 117.62(15) . . ?
C46 C41 Al2 134.73(13) . . ?
C42 C41 Al2 107.51(12) . . ?
C43 C42 C41 119.14(15) . . ?
C43 C42 C32 123.98(15) . . ?
C41 C42 C32 116.84(15) . . ?
C44 C43 C42 121.19(15) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 121.31(16) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C46 116.72(16) . . ?
C44 C45 C47 122.79(16) . . ?
C46 C45 C47 120.48(15) . . ?
C41 C46 C45 123.87(16) . . ?
C41 C46 H46 118.1 . . ?
C45 C46 H46 118.1 . . ?
C48 C47 C50 109.95(19) . . ?
C48 C47 C45 110.40(18) . . ?
C49B C47 C45 113.8(9) . . ?
C50 C47 C45 112.63(16) . . ?
C48 C47 C49 109.3(2) . . ?
C50 C47 C49 106.1(2) . . ?
C45 C47 C49 108.35(16) . . ?
C49B C47 C48B 115.3(10) . . ?
C45 C47 C48B 113.1(5) . . ?
C49B C47 C50B 112.5(11) . . ?
C45 C47 C50B 103.2(7) . . ?
C48B C47 C50B 97.0(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48B H48D 109.5 . . ?
C47 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47 C49B H49D 109.5 . . ?
C47 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C47 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C47 C50B H50D 109.5 . . ?
C47 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C47 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C2S C1S C6S 120.0(3) . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C1S C2S C3S 119.8(3) . . ?
C1S C2S H2S 120.1 . . ?
C3S C2S H2S 120.1 . . ?
C4S C3S C2S 120.5(3) . . ?
C4S C3S H3S 119.8 . . ?
C2S C3S H3S 119.8 . . ?
C3S C4S C5S 119.7(3) . . ?
C3S C4S H4S 120.1 . . ?
C5S C4S H4S 120.1 . . ?
C6S C5S C4S 119.8(3) . . ?
C6S C5S H5S 120.1 . . ?
C4S C5S H5S 120.1 . . ?
C5S C6S C1S 120.2(3) . . ?
C5S C6S H6S 119.9 . . ?
C1S C6S H6S 119.9 . . ?

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
C15N N1 C11N C12N 1.9(3) . . . . ?
Al1 N1 C11N C12N -169.23(18) . . . . ?
N1 C11N C12N C13N 0.0(4) . . . . ?
C11N C12N C13N C14N -1.7(3) . . . . ?
C12N C13N C14N C15N 1.7(3) . . . . ?
C11N N1 C15N C14N -1.9(3) . . . . ?
Al1 N1 C15N C14N 168.75(17) . . . . ?
C13N C14N C15N N1 0.2(3) . . . . ?
C16 C11 C12 C13 3.0(2) . . . . ?
Al1 C11 C12 C13 -179.53(12) . . . . ?
C16 C11 C12 C22 -175.30(14) . . . . ?
Al1 C11 C12 C22 2.13(17) . . . . ?
C11 C12 C13 C14 -2.8(2) . . . . ?
C22 C12 C13 C14 175.45(15) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C16 2.0(3) . . . . ?
C13 C14 C15 C17 -176.10(16) . . . . ?
C14 C15 C16 C11 -1.6(3) . . . . ?
C17 C15 C16 C11 176.33(16) . . . . ?
C12 C11 C16 C15 -0.8(3) . . . . ?
Al1 C11 C16 C15 -177.42(13) . . . . ?
C16 C15 C17 C18 5.8(2) . . . . ?
C14 C15 C17 C18 -176.33(16) . . . . ?
C16 C15 C17 C19 126.58(19) . . . . ?
C14 C15 C17 C19 -55.5(2) . . . . ?
C16 C15 C17 C20 -114.12(19) . . . . ?
C14 C15 C17 C20 63.8(2) . . . . ?
C26 C21 C22 C23 -0.4(2) . . . . ?
Al1 C21 C22 C23 -179.47(12) . . . . ?
C26 C21 C22 C12 177.44(14) . . . . ?
Al1 C21 C22 C12 -1.62(17) . . . . ?
C13 C12 C22 C23 -0.9(2) . . . . ?
C11 C12 C22 C23 177.39(15) . . . . ?
C13 C12 C22 C21 -178.62(15) . . . . ?
C11 C12 C22 C21 -0.4(2) . . . . ?
C21 C22 C23 C24 0.6(2) . . . . ?
C12 C22 C23 C24 -177.10(15) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 -0.5(2) . . . . ?
C23 C24 C25 C27 177.77(16) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
Al1 C21 C26 C25 178.47(13) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C27 C25 C26 C21 -177.60(16) . . . . ?
C24 C25 C27 C29 -108.8(2) . . . . ?
C26 C25 C27 C29 69.4(2) . . . . ?
C24 C25 C27 C28 129.4(2) . . . . ?
C26 C25 C27 C28 -52.4(2) . . . . ?
C24 C25 C27 C30 10.3(3) . . . . ?
C26 C25 C27 C30 -171.52(19) . . . . ?
C25N N2 C21N C22N -0.8(3) . . . . ?
Al2 N2 C21N C22N 172.73(18) . . . . ?
N2 C21N C22N C23N -0.4(4) . . . . ?
C21N C22N C23N C24N 1.3(3) . . . . ?
C22N C23N C24N C25N -0.9(3) . . . . ?
C21N N2 C25N C24N 1.2(3) . . . . ?
Al2 N2 C25N C24N -172.22(17) . . . . ?
C23N C24N C25N N2 -0.3(3) . . . . ?
C36 C31 C32 C33 -0.3(3) . . . . ?
Al2 C31 C32 C33 179.64(13) . . . . ?
C36 C31 C32 C42 177.85(16) . . . . ?
Al2 C31 C32 C42 -2.17(19) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C42 C32 C33 C34 -177.40(16) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C33 C34 C35 C36 0.2(3) . . . . ?
C33 C34 C35 C37 -176.43(17) . . . . ?
C32 C31 C36 C35 -0.1(3) . . . . ?
Al2 C31 C36 C35 179.96(15) . . . . ?
C34 C35 C36 C31 0.1(3) . . . . ?
C37 C35 C36 C31 176.80(18) . . . . ?
C34 C35 C37 C38 -142.65(19) . . . . ?
C36 C35 C37 C38 40.9(3) . . . . ?
C34 C35 C37 C39 97.0(2) . . . . ?
C36 C35 C37 C39 -79.5(2) . . . . ?
C34 C35 C37 C40 -22.7(3) . . . . ?
C36 C35 C37 C40 160.80(19) . . . . ?
C46 C41 C42 C43 4.1(2) . . . . ?
Al2 C41 C42 C43 -172.24(12) . . . . ?
C46 C41 C42 C32 -173.55(14) . . . . ?
Al2 C41 C42 C32 10.13(17) . . . . ?
C33 C32 C42 C43 -5.0(3) . . . . ?
C31 C32 C42 C43 176.88(16) . . . . ?
C33 C32 C42 C41 172.49(16) . . . . ?
C31 C32 C42 C41 -5.6(2) . . . . ?
C41 C42 C43 C44 -3.4(2) . . . . ?
C32 C42 C43 C44 174.01(16) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C43 C44 C45 C46 2.6(2) . . . . ?
C43 C44 C45 C47 -178.52(16) . . . . ?
C42 C41 C46 C45 -1.5(3) . . . . ?
Al2 C41 C46 C45 173.58(14) . . . . ?
C44 C45 C46 C41 -1.8(3) . . . . ?
C47 C45 C46 C41 179.26(16) . . . . ?
C44 C45 C47 C48 -120.1(2) . . . . ?
C46 C45 C47 C48 58.8(2) . . . . ?
C44 C45 C47 C49B 61.6(10) . . . . ?
C46 C45 C47 C49B -119.5(10) . . . . ?
C44 C45 C47 C50 3.3(3) . . . . ?
C46 C45 C47 C50 -177.89(19) . . . . ?
C44 C45 C47 C49 120.26(19) . . . . ?
C46 C45 C47 C49 -60.9(2) . . . . ?
C44 C45 C47 C48B -164.3(6) . . . . ?
C46 C45 C47 C48B 14.5(6) . . . . ?
C44 C45 C47 C50B -60.6(7) . . . . ?
C46 C45 C47 C50B 118.2(7) . . . . ?
C6S C1S C2S C3S 0.4(5) . . . . ?
C1S C2S C3S C4S 0.4(6) . . . . ?
C2S C3S C4S C5S -1.2(7) . . . . ?
C3S C4S C5S C6S 1.2(6) . . . . ?
C4S C5S C6S C1S -0.3(4) . . . . ?
C2S C1S C6S C5S -0.5(4) . . . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.044


_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_AlBr4_wa3255_AV
_database_code_depnum_ccdc_archive 'CCDC 2394339'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT341_5_AlBr4_wa3255_AV   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03125 Ang.  
RESPONSE: The reason is raher poor quality of the crystal.
;
_vrf_PLAT910_5_AlBr4_wa3255_AV   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 Al Br2 N4, Al Br4'
_chemical_formula_sum            'C20 H20 Al2 Br6 N4'
_chemical_formula_weight         849.82

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   19.2045(15)
_cell_length_b                   15.4711(11)
_cell_length_c                   9.5030(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2823.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2769
_cell_measurement_theta_min      3.6240
_cell_measurement_theta_max      24.0850

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    8.610
_shelx_estimated_absorpt_T_min   0.242
_shelx_estimated_absorpt_T_max   0.306
_exptl_absorpt_correction_T_min  0.17483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            18186
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.558
_diffrn_reflns_theta_max         26.059
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5553
_reflns_number_gt                4600
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.997

_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_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)+(0.0589P)²+43.9646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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_abs_structure_details 
;
 Flack x determined using 1546 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5553
_refine_ls_number_parameters     289
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.2021
_refine_ls_wR_factor_gt          0.1890
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.152
_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 0.7986(3) 0.4371(4) 0.5004(6) 0.0110(11) Uani 1 1 d . . . . .
Br1 Br 0.80922(10) 0.41653(13) 0.7590(2) 0.0208(4) Uani 1 1 d . . . . .
Br2 Br 0.79315(10) 0.45823(11) 0.2412(2) 0.0164(4) Uani 1 1 d . . . . .
N1 N 0.9051(9) 0.4461(12) 0.4843(18) 0.020(4) Uani 1 1 d . . . . .
C2 C 0.9501(12) 0.3847(15) 0.543(2) 0.025(5) Uani 1 1 d . . . . .
H2 H 0.930193 0.338834 0.596125 0.030 Uiso 1 1 calc R U . . .
C3 C 1.0173(13) 0.3867(19) 0.529(3) 0.040(6) Uani 1 1 d . . . . .
H3 H 1.044902 0.341496 0.567481 0.048 Uiso 1 1 calc R U . . .
C4 C 1.0499(15) 0.457(2) 0.457(3) 0.047(7) Uani 1 1 d . . . . .
H4 H 1.099054 0.461540 0.448110 0.056 Uiso 1 1 calc R U . . .
C5 C 1.0062(12) 0.5189(17) 0.401(2) 0.030(5) Uani 1 1 d . U . . .
H5 H 1.025444 0.567434 0.353253 0.036 Uiso 1 1 calc R U . . .
C6 C 0.9340(12) 0.5109(13) 0.412(2) 0.020(4) Uani 1 1 d . . . . .
H6 H 0.904819 0.552309 0.367467 0.024 Uiso 1 1 calc R U . . .
N11 N 0.8015(9) 0.3028(11) 0.4735(17) 0.016(4) Uani 1 1 d . . . . .
C12 C 0.7625(11) 0.2533(12) 0.559(2) 0.018(4) Uani 1 1 d . . . . .
H12 H 0.733731 0.279373 0.628804 0.021 Uiso 1 1 calc R U . . .
C13 C 0.7647(14) 0.1632(15) 0.546(3) 0.037(6) Uani 1 1 d . . . . .
H13 H 0.737008 0.128394 0.606578 0.044 Uiso 1 1 calc R U . . .
C14 C 0.8050(12) 0.1253(14) 0.450(2) 0.024(5) Uani 1 1 d . . . . .
H14 H 0.806218 0.064245 0.439741 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8428(12) 0.1752(15) 0.369(3) 0.031(5) Uani 1 1 d . . . . .
H15 H 0.871976 0.149492 0.300213 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8416(11) 0.2653(13) 0.382(2) 0.019(4) Uani 1 1 d . . . . .
H16 H 0.870502 0.299452 0.322796 0.023 Uiso 1 1 calc R U . . .
N21 N 0.7888(8) 0.5689(10) 0.5299(17) 0.014(3) Uani 1 1 d . . . . .
C22 C 0.7394(11) 0.6147(12) 0.459(2) 0.017(4) Uani 1 1 d . . . . .
H22 H 0.711435 0.586301 0.390574 0.021 Uiso 1 1 calc R U . . .
C23 C 0.7295(12) 0.7012(14) 0.484(2) 0.024(5) Uani 1 1 d . . . . .
H23 H 0.693540 0.731353 0.436155 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7717(12) 0.7449(15) 0.579(3) 0.031(6) Uani 1 1 d . . . . .
H24 H 0.766394 0.805132 0.594916 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8220(12) 0.6971(14) 0.650(2) 0.026(5) Uani 1 1 d . . . . .
H25 H 0.851171 0.724926 0.716971 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8298(10) 0.6129(13) 0.625(2) 0.018(4) Uani 1 1 d . . . . .
H26 H 0.864756 0.582098 0.675320 0.022 Uiso 1 1 calc R U . . .
N31 N 0.6909(8) 0.4268(10) 0.5124(16) 0.010(3) Uani 1 1 d . U . . .
C32 C 0.6531(11) 0.3847(12) 0.413(2) 0.015(4) Uani 1 1 d . . . . .
H32 H 0.677135 0.362455 0.333581 0.018 Uiso 1 1 calc R U . . .
C33 C 0.5832(12) 0.3723(14) 0.419(2) 0.025(5) Uani 1 1 d . . . . .
H33 H 0.560275 0.335151 0.354775 0.030 Uiso 1 1 calc R U . . .
C34 C 0.5458(11) 0.4160(14) 0.524(2) 0.021(4) Uani 1 1 d . . . . .
H34 H 0.496326 0.414168 0.526735 0.025 Uiso 1 1 calc R U . . .
C35 C 0.5820(13) 0.4606(13) 0.622(2) 0.027(5) Uani 1 1 d . . . . .
H35 H 0.557584 0.489520 0.694524 0.032 Uiso 1 1 calc R U . . .
C36 C 0.6537(11) 0.4653(12) 0.618(2) 0.019(4) Uani 1 1 d . . . . .
H36 H 0.677671 0.495784 0.689949 0.023 Uiso 1 1 calc R U . . .
Al2 Al 0.4734(3) 0.6846(5) 0.4395(7) 0.0242(14) Uani 1 1 d . . . . .
Br3 Br 0.5648(2) 0.6425(4) 0.3092(5) 0.0950(15) Uani 1 1 d . . . . .
Br4 Br 0.40950(17) 0.57635(18) 0.5369(3) 0.0467(7) Uani 1 1 d . . . . .
Br5 Br 0.51190(14) 0.77376(18) 0.6206(3) 0.0404(7) Uani 1 1 d . . . . .
Br6 Br 0.39815(14) 0.76100(16) 0.2970(3) 0.0342(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
Al1 N1 2.055(19) . ?
Al1 N21 2.067(17) . ?
Al1 N31 2.078(17) . ?
Al1 N11 2.095(18) . ?
Al1 Br1 2.487(6) . ?
Al1 Br2 2.487(6) . ?
N1 C6 1.34(3) . ?
N1 C2 1.40(3) . ?
C2 C3 1.30(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.44(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.40(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
N11 C16 1.30(3) . ?
N11 C12 1.35(3) . ?
C12 C13 1.40(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.34(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.30(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.40(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N21 C22 1.36(3) . ?
N21 C26 1.38(3) . ?
C22 C23 1.37(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.39(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.39(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.33(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N31 C32 1.36(2) . ?
N31 C36 1.37(3) . ?
C32 C33 1.36(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.40(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.35(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.38(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Al2 Br3 2.246(8) . ?
Al2 Br4 2.273(8) . ?
Al2 Br6 2.306(7) . ?
Al2 Br5 2.326(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N21 92.0(7) . . ?
N1 Al1 N31 178.8(8) . . ?
N21 Al1 N31 88.7(7) . . ?
N1 Al1 N11 91.8(7) . . ?
N21 Al1 N11 176.2(7) . . ?
N31 Al1 N11 87.5(7) . . ?
N1 Al1 Br1 90.0(5) . . ?
N21 Al1 Br1 90.0(5) . . ?
N31 Al1 Br1 91.0(5) . . ?
N11 Al1 Br1 89.5(5) . . ?
N1 Al1 Br2 87.7(5) . . ?
N21 Al1 Br2 90.1(5) . . ?
N31 Al1 Br2 91.3(5) . . ?
N11 Al1 Br2 90.6(5) . . ?
Br1 Al1 Br2 177.7(3) . . ?
C6 N1 C2 117.3(19) . . ?
C6 N1 Al1 120.1(15) . . ?
C2 N1 Al1 122.5(14) . . ?
C3 C2 N1 124(2) . . ?
C3 C2 H2 118.1 . . ?
N1 C2 H2 118.1 . . ?
C2 C3 C4 120(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 117(3) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 H4 121.7 . . ?
C4 C5 C6 121(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
N1 C6 C5 121(2) . . ?
N1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C16 N11 C12 118.9(18) . . ?
C16 N11 Al1 122.7(15) . . ?
C12 N11 Al1 118.4(14) . . ?
N11 C12 C13 120(2) . . ?
N11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 121(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 118(2) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C16 122(2) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
N11 C16 C15 121(2) . . ?
N11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C22 N21 C26 117.8(16) . . ?
C22 N21 Al1 120.6(13) . . ?
C26 N21 Al1 121.6(14) . . ?
N21 C22 C23 121.1(19) . . ?
N21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 120(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 118(2) . . ?
C23 C24 H24 121.2 . . ?
C25 C24 H24 121.2 . . ?
C26 C25 C24 121(2) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 N21 122(2) . . ?
C25 C26 H26 118.9 . . ?
N21 C26 H26 118.9 . . ?
C32 N31 C36 116.1(16) . . ?
C32 N31 Al1 122.1(13) . . ?
C36 N31 Al1 121.8(13) . . ?
C33 C32 N31 124.4(19) . . ?
C33 C32 H32 117.8 . . ?
N31 C32 H32 117.8 . . ?
C32 C33 C34 118(2) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
C35 C34 C33 118(2) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
C34 C35 C36 122(2) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
N31 C36 C35 121.1(19) . . ?
N31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
Br3 Al2 Br4 115.6(3) . . ?
Br3 Al2 Br6 108.3(3) . . ?
Br4 Al2 Br6 106.2(3) . . ?
Br3 Al2 Br5 109.3(3) . . ?
Br4 Al2 Br5 107.9(3) . . ?
Br6 Al2 Br5 109.3(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
C6 N1 C2 C3 -1(3) . . . . ?
Al1 N1 C2 C3 177(2) . . . . ?
N1 C2 C3 C4 3(4) . . . . ?
C2 C3 C4 C5 -2(4) . . . . ?
C3 C4 C5 C6 -1(4) . . . . ?
C2 N1 C6 C5 -3(3) . . . . ?
Al1 N1 C6 C5 179.4(15) . . . . ?
C4 C5 C6 N1 4(3) . . . . ?
C16 N11 C12 C13 -2(3) . . . . ?
Al1 N11 C12 C13 -178.5(17) . . . . ?
N11 C12 C13 C14 0(4) . . . . ?
C12 C13 C14 C15 1(4) . . . . ?
C13 C14 C15 C16 0(4) . . . . ?
C12 N11 C16 C15 2(3) . . . . ?
Al1 N11 C16 C15 178.8(17) . . . . ?
C14 C15 C16 N11 -1(4) . . . . ?
C26 N21 C22 C23 -2(3) . . . . ?
Al1 N21 C22 C23 175.9(17) . . . . ?
N21 C22 C23 C24 3(3) . . . . ?
C22 C23 C24 C25 -2(3) . . . . ?
C23 C24 C25 C26 1(3) . . . . ?
C24 C25 C26 N21 0(3) . . . . ?
C22 N21 C26 C25 1(3) . . . . ?
Al1 N21 C26 C25 -177.0(16) . . . . ?
C36 N31 C32 C33 -6(3) . . . . ?
Al1 N31 C32 C33 176.5(16) . . . . ?
N31 C32 C33 C34 10(3) . . . . ?
C32 C33 C34 C35 -7(3) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C32 N31 C36 C35 0(3) . . . . ?
Al1 N31 C36 C35 177.5(15) . . . . ?
C34 C35 C36 N31 2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 Br6 0.95 2.74 3.59(3) 149.4 4_645 yes
C6 H6 Br6 0.95 2.97 3.76(2) 141.5 3_565 yes
C12 H12 Br6 0.95 3.06 3.83(2) 139.2 2_665 yes
C13 H13 Br2 0.95 2.98 3.84(2) 150.2 4_645 yes
C16 H16 Br5 0.95 2.99 3.75(2) 138.3 4_644 yes
C22 H22 Br2 0.95 2.90 3.347(19) 110.1 . yes
C22 H22 Br3 0.95 3.05 3.67(2) 124.4 . yes
C23 H23 Br3 0.95 3.08 3.69(2) 123.6 . yes
C32 H32 Br2 0.95 2.82 3.35(2) 116.2 . yes
C33 H33 Br5 0.95 3.12 4.06(2) 174.6 2_664 yes
C36 H36 Br1 0.95 2.88 3.36(2) 112.1 . yes

_refine_diff_density_max         1.643
_refine_diff_density_min         -2.220
_refine_diff_density_rms         0.243


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
