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

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

data_ah064_3
_database_code_depnum_ccdc_archive 'CCDC 2071388'
loop_
_audit_author_name
_audit_author_address
'Adrian Hauser'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
adrian.hauser@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H90 Al6 As4, C7 H8'
_chemical_formula_sum            'C74 H106 Al6 As4'
_chemical_formula_weight         1457.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   21.9888(9)
_cell_length_b                   17.1848(6)
_cell_length_c                   10.7513(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.164(3)
_cell_angle_gamma                90
_cell_volume                     3614.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24141
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.30
_cell_measurement_theta_min      1.58
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.612
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.8485
_exptl_absorpt_correction_T_min  0.3433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0370
-5 6 0 0.0160
1 1 0 0.0380
-1 -1 0 0.0390
4 -1 -3 0.1130
-5 0 3 0.1670
-5 5 -3 0.0540

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17651
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.620
_diffrn_reflns_theta_min         1.577
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details      
;
 565 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.678
_reflns_d_resolution_low         12.911
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              29
_reflns_limit_h_min              -32
_reflns_limit_k_max              25
_reflns_limit_k_min              -24
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                4228
_reflns_number_total             5274
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         5274
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+0.9762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C19 \\sim C18 \\sim C22 \\sim C23 \\sim C21 \\sim C20: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Fixed Sof: H14A(0.5) H14B(0.5) H14C(0.5) C23(0.25) H23(0.25) C22(0.25)
 H22(0.25) C21(0.25) H21(0.25) C20(0.25) H20(0.25) C19(0.25) H19(0.25)
 C18(0.25) C17(0.25) H17A(0.25) H17B(0.25) H17C(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C21(H21), C20(H20), C19(H19)
4.b Fitted hexagon refined as free rotating group:
 C23(C22,C21,C20,C19,C18)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C8(H8A,H8B,
 H8C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C17(H17A,H17B,
 H17C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
As1 As 0.500000 0.88809(2) 0.500000 0.01580(9) Uani 1 2 d S T P . .
As2 As 0.33407(2) 1.000000 0.36771(3) 0.01749(9) Uani 1 2 d S T P . .
Al2 Al 0.44892(5) 1.000000 0.56855(8) 0.01597(18) Uani 1 2 d S T P . .
Al1 Al 0.37859(3) 0.88006(4) 0.32390(6) 0.01783(14) Uani 1 1 d . . . . .
C12 C 0.41633(11) 0.93217(12) 0.7543(2) 0.0187(4) Uani 1 1 d . . . . .
C4 C 0.37660(12) 0.75813(13) 0.2490(2) 0.0237(4) Uani 1 1 d . . . . .
C11 C 0.45998(15) 1.000000 0.7701(3) 0.0181(6) Uani 1 2 d S T P . .
C2 C 0.28119(11) 0.80780(13) 0.2578(2) 0.0234(4) Uani 1 1 d . . . . .
C3 C 0.34038(12) 0.76080(13) 0.3295(2) 0.0235(4) Uani 1 1 d . . . . .
C5 C 0.34115(12) 0.80729(13) 0.1303(2) 0.0243(5) Uani 1 1 d . . . . .
C14 C 0.53599(16) 1.000000 0.8721(3) 0.0233(6) Uani 1 2 d S T P . .
H14A H 0.559363 1.039228 0.843268 0.035 Uiso 0.5 1 calc R U P A -1
H14B H 0.555284 0.948544 0.872487 0.035 Uiso 0.5 1 calc R U P A -1
H14C H 0.542197 1.012228 0.966229 0.035 Uiso 0.5 1 calc R U P A -1
C15 C 0.44149(13) 0.85029(13) 0.7804(2) 0.0253(5) Uani 1 1 d . . . . .
H15A H 0.466301 0.839071 0.726451 0.038 Uiso 1 1 calc R U . . .
H15B H 0.402545 0.814739 0.751684 0.038 Uiso 1 1 calc R U . . .
H15C H 0.472147 0.843251 0.880229 0.038 Uiso 1 1 calc R U . . .
C13 C 0.35106(11) 0.95812(13) 0.7168(2) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.28116(12) 0.83613(13) 0.1346(2) 0.0250(5) Uani 1 1 d . . . . .
C16 C 0.28738(12) 0.91110(15) 0.6730(2) 0.0274(5) Uani 1 1 d . . . . .
H16A H 0.267546 0.921479 0.736580 0.041 Uiso 1 1 calc R U . . .
H16B H 0.298415 0.855651 0.676350 0.041 Uiso 1 1 calc R U . . .
H16C H 0.254408 0.925349 0.577525 0.041 Uiso 1 1 calc R U . . .
C8 C 0.36045(14) 0.71584(16) 0.4629(2) 0.0351(6) Uani 1 1 d . . . . .
H8A H 0.410057 0.719000 0.520819 0.053 Uiso 1 1 calc R U . . .
H8B H 0.346955 0.661255 0.440620 0.053 Uiso 1 1 calc R U . . .
H8C H 0.337375 0.738023 0.514112 0.053 Uiso 1 1 calc R U . . .
C7 C 0.22888(13) 0.82557(16) 0.3069(3) 0.0345(6) Uani 1 1 d . . . . .
H7A H 0.247008 0.811416 0.405719 0.052 Uiso 1 1 calc R U . . .
H7B H 0.187227 0.795621 0.251484 0.052 Uiso 1 1 calc R U . . .
H7C H 0.218220 0.881283 0.295527 0.052 Uiso 1 1 calc R U . . .
C6 C 0.22841(15) 0.88780(15) 0.0273(3) 0.0373(6) Uani 1 1 d . . . . .
H6A H 0.205902 0.918575 0.071230 0.056 Uiso 1 1 calc R U . . .
H6B H 0.194331 0.855849 -0.047560 0.056 Uiso 1 1 calc R U . . .
H6C H 0.250456 0.922791 -0.011823 0.056 Uiso 1 1 calc R U . . .
C10 C 0.35719(14) 0.81736(17) 0.0100(2) 0.0362(6) Uani 1 1 d . . . . .
H10A H 0.353876 0.872554 -0.015190 0.054 Uiso 1 1 calc R U . . .
H10B H 0.324546 0.787367 -0.070287 0.054 Uiso 1 1 calc R U . . .
H10C H 0.403657 0.798738 0.036802 0.054 Uiso 1 1 calc R U . . .
C23 C 0.4459(6) 0.5497(7) -0.0827(18) 0.080(5) Uani 0.25 1 d G U P B -1
H23 H 0.417565 0.594372 -0.115756 0.097 Uiso 0.25 1 calc R U P B -1
C22 C 0.4203(5) 0.4768(8) -0.1374(12) 0.090(5) Uani 0.25 1 d G U P B -1
H22 H 0.374430 0.471577 -0.207860 0.109 Uiso 0.25 1 calc R U P B -1
C21 C 0.4619(10) 0.4114(7) -0.0889(19) 0.091(6) Uani 0.25 1 d G U P B -1
H21 H 0.444346 0.361564 -0.126319 0.109 Uiso 0.25 1 calc R U P B -1
C20 C 0.5290(9) 0.4190(12) 0.0142(18) 0.087(5) Uani 0.25 1 d G U P B -1
H20 H 0.557396 0.374346 0.047327 0.105 Uiso 0.25 1 calc R U P B -1
C19 C 0.5546(5) 0.4920(15) 0.0689(13) 0.083(5) Uani 0.25 1 d G U P B -1
H19 H 0.600532 0.497140 0.139432 0.100 Uiso 0.25 1 calc R U P B -1
C18 C 0.5131(7) 0.5573(11) 0.020(2) 0.074(5) Uani 0.25 1 d G U P B -1
C17 C 0.5401(10) 0.6359(11) 0.072(2) 0.087(7) Uani 0.25 1 d . . P B -1
H17A H 0.504474 0.674645 0.022335 0.131 Uiso 0.25 1 calc R U P B -1
H17B H 0.579492 0.646096 0.054425 0.131 Uiso 0.25 1 calc R U P B -1
H17C H 0.554400 0.639044 0.172223 0.131 Uiso 0.25 1 calc R U P B -1
C9 C 0.43879(13) 0.71098(14) 0.2813(3) 0.0323(5) Uani 1 1 d . . . . .
H9A H 0.455499 0.722555 0.212992 0.048 Uiso 1 1 calc R U . . .
H9B H 0.427530 0.655540 0.276834 0.048 Uiso 1 1 calc R U . . .
H9C H 0.474309 0.723782 0.375403 0.048 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
As1 Al2 2.5018(6) 5_676 ?
As1 Al2 2.5019(6) . ?
As1 Al1 2.4729(7) 2_656 ?
As1 Al1 2.4730(7) . ?
As2 Al2 2.4619(9) . ?
As2 Al1 2.4187(7) 6_575 ?
As2 Al1 2.4186(7) . ?
Al2 C11 2.067(3) . ?
Al1 C4 2.238(2) . ?
Al1 C2 2.290(2) . ?
Al1 C3 2.226(2) . ?
Al1 C5 2.238(2) . ?
Al1 C1 2.307(2) . ?
C12 C11 1.470(3) . ?
C12 C15 1.491(3) . ?
C12 C13 1.376(3) . ?
C4 C3 1.420(3) . ?
C4 C5 1.428(3) . ?
C4 C9 1.488(3) . ?
C11 C14 1.524(4) . ?
C2 C3 1.423(3) . ?
C2 C1 1.411(3) . ?
C2 C7 1.500(3) . ?
C3 C8 1.507(3) . ?
C5 C1 1.429(3) . ?
C5 C10 1.498(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 C13 1.439(4) 6_575 ?
C13 C16 1.495(3) . ?
C1 C6 1.497(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C23 C18 1.3900 . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 C17 1.48(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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 As1 Al2 79.52(3) 5_676 . ?
Al1 As1 Al2 106.87(2) 2_656 . ?
Al1 As1 Al2 106.87(2) . 5_676 ?
Al1 As1 Al2 78.20(2) 2_656 5_676 ?
Al1 As1 Al2 78.20(2) . . ?
Al1 As1 Al1 173.61(3) 2_656 . ?
Al1 As2 Al2 80.01(2) 6_575 . ?
Al1 As2 Al2 80.01(2) . . ?
Al1 As2 Al1 116.90(3) . 6_575 ?
As1 Al2 As1 100.48(3) 5_676 . ?
As2 Al2 As1 99.23(2) . . ?
As2 Al2 As1 99.23(2) . 5_676 ?
C11 Al2 As1 117.07(5) . 5_676 ?
C11 Al2 As1 117.07(5) . . ?
C11 Al2 As2 120.13(9) . . ?
As2 Al1 As1 101.23(2) . . ?
C4 Al1 As1 99.48(6) . . ?
C4 Al1 As2 157.64(7) . . ?
C4 Al1 C2 61.24(8) . . ?
C4 Al1 C1 61.20(8) . . ?
C2 Al1 As1 142.90(7) . . ?
C2 Al1 As2 96.78(6) . . ?
C2 Al1 C1 35.76(8) . . ?
C3 Al1 As1 108.63(7) . . ?
C3 Al1 As2 126.01(7) . . ?
C3 Al1 C4 37.09(8) . . ?
C3 Al1 C2 36.69(8) . . ?
C3 Al1 C5 61.81(8) . . ?
C3 Al1 C1 60.83(8) . . ?
C5 Al1 As1 123.60(7) . . ?
C5 Al1 As2 130.36(7) . . ?
C5 Al1 C4 37.22(8) . . ?
C5 Al1 C2 60.90(8) . . ?
C5 Al1 C1 36.62(8) . . ?
C1 Al1 As1 159.54(7) . . ?
C1 Al1 As2 98.94(7) . . ?
C11 C12 C15 124.1(2) . . ?
C13 C12 C11 108.40(19) . . ?
C13 C12 C15 127.5(2) . . ?
C3 C4 Al1 71.00(13) . . ?
C3 C4 C5 107.2(2) . . ?
C3 C4 C9 125.9(2) . . ?
C5 C4 Al1 71.39(13) . . ?
C5 C4 C9 126.8(2) . . ?
C9 C4 Al1 124.12(16) . . ?
C12 C11 Al2 96.95(14) 6_575 . ?
C12 C11 Al2 96.95(14) . . ?
C12 C11 C12 104.9(2) . 6_575 ?
C12 C11 C14 121.79(15) 6_575 . ?
C12 C11 C14 121.79(14) . . ?
C14 C11 Al2 108.67(19) . . ?
C3 C2 Al1 69.21(12) . . ?
C3 C2 C7 125.7(2) . . ?
C1 C2 Al1 72.77(12) . . ?
C1 C2 C3 108.21(19) . . ?
C1 C2 C7 126.0(2) . . ?
C7 C2 Al1 122.64(15) . . ?
C4 C3 Al1 71.91(12) . . ?
C4 C3 C2 108.49(19) . . ?
C4 C3 C8 124.2(2) . . ?
C2 C3 Al1 74.10(13) . . ?
C2 C3 C8 127.2(2) . . ?
C8 C3 Al1 123.20(16) . . ?
C4 C5 Al1 71.39(12) . . ?
C4 C5 C1 108.16(19) . . ?
C4 C5 C10 126.3(2) . . ?
C1 C5 Al1 74.31(12) . . ?
C1 C5 C10 124.9(2) . . ?
C10 C5 Al1 127.36(16) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 C13 108.91(13) . 6_575 ?
C12 C13 C16 128.3(2) . . ?
C13 C13 C16 122.73(13) 6_575 . ?
C2 C1 Al1 71.48(12) . . ?
C2 C1 C5 107.8(2) . . ?
C2 C1 C6 126.5(2) . . ?
C5 C1 Al1 69.07(12) . . ?
C5 C1 C6 125.7(2) . . ?
C6 C1 Al1 124.49(16) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C18 120.0 . . ?
C18 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C23 C18 C17 118.9(16) . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C17 121.0(16) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
Al1 C4 C3 C2 65.60(15) . . . . ?
Al1 C4 C3 C8 -118.3(2) . . . . ?
Al1 C4 C5 C1 -65.75(15) . . . . ?
Al1 C4 C5 C10 123.2(2) . . . . ?
Al1 C2 C3 C4 -64.17(15) . . . . ?
Al1 C2 C3 C8 119.9(2) . . . . ?
Al1 C2 C1 C5 59.79(15) . . . . ?
Al1 C2 C1 C6 -119.7(2) . . . . ?
Al1 C5 C1 C2 -61.31(15) . . . . ?
Al1 C5 C1 C6 118.1(2) . . . . ?
C4 C5 C1 Al1 63.83(15) . . . . ?
C4 C5 C1 C2 2.5(2) . . . . ?
C4 C5 C1 C6 -178.0(2) . . . . ?
C11 C12 C13 C13 -4.04(18) . . . 6_575 ?
C11 C12 C13 C16 172.3(2) . . . . ?
C3 C4 C5 Al1 62.35(15) . . . . ?
C3 C4 C5 C1 -3.4(2) . . . . ?
C3 C4 C5 C10 -174.5(2) . . . . ?
C3 C2 C1 Al1 -60.44(15) . . . . ?
C3 C2 C1 C5 -0.7(2) . . . . ?
C3 C2 C1 C6 179.9(2) . . . . ?
C5 C4 C3 Al1 -62.60(15) . . . . ?
C5 C4 C3 C2 3.0(2) . . . . ?
C5 C4 C3 C8 179.1(2) . . . . ?
C15 C12 C11 Al2 89.0(2) . . . . ?
C15 C12 C11 C12 -171.88(13) . . . 6_575 ?
C15 C12 C11 C14 -28.1(3) . . . . ?
C15 C12 C13 C13 174.04(16) . . . 6_575 ?
C15 C12 C13 C16 -9.7(3) . . . . ?
C13 C12 C11 Al2 -92.85(16) . . . . ?
C13 C12 C11 C12 6.3(3) . . . 6_575 ?
C13 C12 C11 C14 150.1(2) . . . . ?
C1 C2 C3 Al1 62.71(15) . . . . ?
C1 C2 C3 C4 -1.5(2) . . . . ?
C1 C2 C3 C8 -177.4(2) . . . . ?
C7 C2 C3 Al1 -115.9(2) . . . . ?
C7 C2 C3 C4 179.9(2) . . . . ?
C7 C2 C3 C8 4.0(4) . . . . ?
C7 C2 C1 Al1 118.2(2) . . . . ?
C7 C2 C1 C5 178.0(2) . . . . ?
C7 C2 C1 C6 -1.5(4) . . . . ?
C10 C5 C1 Al1 -124.9(2) . . . . ?
C10 C5 C1 C2 173.8(2) . . . . ?
C10 C5 C1 C6 -6.8(4) . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C23 C18 C19 0.0 . . . . ?
C22 C23 C18 C17 176.9(19) . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C23 0.0 . . . . ?
C20 C19 C18 C17 -177(2) . . . . ?
C18 C23 C22 C21 0.0 . . . . ?
C9 C4 C3 Al1 118.9(2) . . . . ?
C9 C4 C3 C2 -175.5(2) . . . . ?
C9 C4 C3 C8 0.6(4) . . . . ?
C9 C4 C5 Al1 -119.2(2) . . . . ?
C9 C4 C5 C1 175.1(2) . . . . ?
C9 C4 C5 C10 4.0(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 218.2 47.0 '1 toluene'
2 0.500 0.500 0.500 218.2 47.0 '1 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ah02
_database_code_depnum_ccdc_archive 'CCDC 2071391'
loop_
_audit_author_name
_audit_author_address
'Adrian Hauser'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_audit_creation_date             2021-03-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H45 Al3 As1 I3'
_chemical_formula_sum            'C30 H45 Al3 As I3'
_chemical_formula_weight         942.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   18.8354(10)
_cell_length_b                   18.8354(10)
_cell_length_c                   8.3709(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2571.9(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    14835
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.647
_shelx_estimated_absorpt_T_min   0.381
_exptl_absorpt_coefficient_mu    3.787
_exptl_absorpt_correction_T_max  0.5083
_exptl_absorpt_correction_T_min  0.2000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1368
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 -21 1 0.1231
30 23 0 0.0667
-9 -30 -1 0.0810
7 6 15 0.2315
14 -15 -30 0.2538
-30 19 0 0.0881
18 -30 5 0.1357

_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8317
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.432
_diffrn_reflns_theta_min         2.162
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 211 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.723
_reflns_d_resolution_low         9.418
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_limit_h_max              21
_reflns_limit_h_min              -26
_reflns_limit_k_max              26
_reflns_limit_k_min              -24
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_gt                3008
_reflns_number_total             3182
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.441(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3182
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0209
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0476
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.559(16)
 0.441(16)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3.a Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C),
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
I1 I 0.43548(2) 0.80461(2) 0.18765(3) 0.02827(8) Uani 1 1 d . . . . .
As1 As 0.333333 0.666667 0.57358(7) 0.01884(13) Uani 1 3 d S T P . .
Al1 Al 0.45501(7) 0.71327(8) 0.41437(15) 0.0268(3) Uani 1 1 d . . . . .
C3 C 0.5348(2) 0.6652(3) 0.5240(5) 0.0250(8) Uani 1 1 d . . . . .
C4 C 0.5697(2) 0.7167(3) 0.3869(5) 0.0314(9) Uani 1 1 d . . . . .
C7 C 0.4962(4) 0.6826(5) 0.8104(6) 0.0508(16) Uani 1 1 d . . . . .
H7A H 0.466619 0.710278 0.845652 0.076 Uiso 1 1 calc R U . . .
H7B H 0.540480 0.694238 0.885991 0.076 Uiso 1 1 calc R U . . .
H7C H 0.458313 0.623325 0.805944 0.076 Uiso 1 1 calc R U . . .
C8 C 0.5116(4) 0.5772(4) 0.5325(7) 0.0471(13) Uani 1 1 d . . . . .
H8A H 0.477726 0.552065 0.627366 0.071 Uiso 1 1 calc R U . . .
H8B H 0.561297 0.572917 0.538988 0.071 Uiso 1 1 calc R U . . .
H8C H 0.480568 0.548663 0.436576 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5883(3) 0.7965(3) 0.4310(6) 0.0431(13) Uani 1 1 d . . . . .
C2 C 0.5316(2) 0.7130(3) 0.6485(5) 0.0276(8) Uani 1 1 d . . . . .
C1 C 0.5636(3) 0.7946(3) 0.5908(7) 0.0400(12) Uani 1 1 d . . . . .
C10 C 0.6353(3) 0.8713(4) 0.3287(11) 0.088(3) Uani 1 1 d . . . . .
H10A H 0.620836 0.856690 0.216290 0.131 Uiso 1 1 calc R U . . .
H10B H 0.694263 0.892861 0.343076 0.131 Uiso 1 1 calc R U . . .
H10C H 0.621621 0.913156 0.359912 0.131 Uiso 1 1 calc R U . . .
C9 C 0.5965(4) 0.6919(5) 0.2375(6) 0.062(2) Uani 1 1 d . . . . .
H9A H 0.559691 0.633355 0.217256 0.093 Uiso 1 1 calc R U . . .
H9B H 0.652637 0.702407 0.251368 0.093 Uiso 1 1 calc R U . . .
H9C H 0.594673 0.723764 0.146673 0.093 Uiso 1 1 calc R U . . .
C6 C 0.5707(5) 0.8644(5) 0.6893(10) 0.082(3) Uani 1 1 d . . . . .
H6A H 0.578234 0.909184 0.618725 0.123 Uiso 1 1 calc R U . . .
H6B H 0.617955 0.883985 0.761125 0.123 Uiso 1 1 calc R U . . .
H6C H 0.520689 0.845775 0.752519 0.123 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
I1 Al1 2.7074(13) . ?
As1 Al1 2.4058(13) 3_565 ?
As1 Al1 2.4059(13) 2_665 ?
As1 Al1 2.4058(13) . ?
Al1 C3 2.298(4) . ?
Al1 C4 2.141(4) . ?
Al1 C5 2.201(5) . ?
Al1 C2 2.436(4) . ?
Al1 C1 2.361(5) . ?
C3 C4 1.432(6) . ?
C3 C8 1.490(7) . ?
C3 C2 1.397(6) . ?
C4 C5 1.411(8) . ?
C4 C9 1.508(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C2 1.492(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5 C1 1.410(8) . ?
C5 C10 1.502(8) . ?
C2 C1 1.426(7) . ?
C1 C6 1.501(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
Al1 As1 Al1 92.27(4) 2_665 3_565 ?
Al1 As1 Al1 92.27(4) 2_665 . ?
Al1 As1 Al1 92.27(4) 3_565 . ?
As1 Al1 I1 102.29(5) . . ?
As1 Al1 C2 90.62(10) . . ?
C3 Al1 I1 148.62(12) . . ?
C3 Al1 As1 109.05(12) . . ?
C3 Al1 C2 34.19(14) . . ?
C3 Al1 C1 58.74(16) . . ?
C4 Al1 I1 111.18(12) . . ?
C4 Al1 As1 146.43(13) . . ?
C4 Al1 C3 37.44(15) . . ?
C4 Al1 C5 37.9(2) . . ?
C4 Al1 C2 59.76(14) . . ?
C4 Al1 C1 60.93(18) . . ?
C5 Al1 I1 93.49(13) . . ?
C5 Al1 As1 139.82(17) . . ?
C5 Al1 C3 61.15(17) . . ?
C5 Al1 C2 58.97(16) . . ?
C5 Al1 C1 35.8(2) . . ?
C2 Al1 I1 146.56(12) . . ?
C1 Al1 I1 112.02(15) . . ?
C1 Al1 As1 104.37(16) . . ?
C1 Al1 C2 34.55(18) . . ?
C4 C3 Al1 65.3(2) . . ?
C4 C3 C8 124.8(4) . . ?
C8 C3 Al1 124.9(3) . . ?
C2 C3 Al1 78.3(2) . . ?
C2 C3 C4 108.3(4) . . ?
C2 C3 C8 126.7(4) . . ?
C3 C4 Al1 77.2(2) . . ?
C3 C4 C9 124.5(5) . . ?
C5 C4 Al1 73.3(3) . . ?
C5 C4 C3 107.3(4) . . ?
C5 C4 C9 127.1(5) . . ?
C9 C4 Al1 124.7(3) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C5 Al1 68.7(3) . . ?
C4 C5 C10 124.4(6) . . ?
C1 C5 Al1 78.3(3) . . ?
C1 C5 C4 108.5(4) . . ?
C1 C5 C10 126.7(7) . . ?
C10 C5 Al1 124.0(4) . . ?
C3 C2 Al1 67.5(2) . . ?
C3 C2 C7 125.8(5) . . ?
C3 C2 C1 108.1(4) . . ?
C7 C2 Al1 125.5(3) . . ?
C1 C2 Al1 69.9(2) . . ?
C1 C2 C7 126.0(5) . . ?
C5 C1 Al1 65.9(3) . . ?
C5 C1 C2 107.7(4) . . ?
C5 C1 C6 128.0(6) . . ?
C2 C1 Al1 75.6(3) . . ?
C2 C1 C6 124.3(6) . . ?
C6 C1 Al1 125.6(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Al1 C3 C4 C5 67.8(3) . . . . ?
Al1 C3 C4 C9 -123.5(5) . . . . ?
Al1 C3 C2 C7 118.4(4) . . . . ?
Al1 C3 C2 C1 -58.2(3) . . . . ?
Al1 C4 C5 C1 68.9(3) . . . . ?
Al1 C4 C5 C10 -117.5(5) . . . . ?
Al1 C5 C1 C2 64.6(3) . . . . ?
Al1 C5 C1 C6 -117.3(5) . . . . ?
Al1 C2 C1 C5 -58.3(3) . . . . ?
Al1 C2 C1 C6 123.5(5) . . . . ?
C3 C4 C5 Al1 -70.4(3) . . . . ?
C3 C4 C5 C1 -1.5(5) . . . . ?
C3 C4 C5 C10 172.1(5) . . . . ?
C3 C2 C1 Al1 56.7(3) . . . . ?
C3 C2 C1 C5 -1.6(5) . . . . ?
C3 C2 C1 C6 -179.8(5) . . . . ?
C4 C3 C2 Al1 58.8(3) . . . . ?
C4 C3 C2 C7 177.2(4) . . . . ?
C4 C3 C2 C1 0.7(5) . . . . ?
C4 C5 C1 Al1 -62.6(3) . . . . ?
C4 C5 C1 C2 1.9(5) . . . . ?
C4 C5 C1 C6 -180.0(5) . . . . ?
C7 C2 C1 Al1 -119.8(4) . . . . ?
C7 C2 C1 C5 -178.1(4) . . . . ?
C7 C2 C1 C6 3.7(7) . . . . ?
C8 C3 C4 Al1 116.6(4) . . . . ?
C8 C3 C4 C5 -175.7(4) . . . . ?
C8 C3 C4 C9 -6.9(7) . . . . ?
C8 C3 C2 Al1 -125.1(5) . . . . ?
C8 C3 C2 C7 -6.7(7) . . . . ?
C8 C3 C2 C1 176.8(4) . . . . ?
C2 C3 C4 Al1 -67.2(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C2 C3 C4 C9 169.3(4) . . . . ?
C10 C5 C1 Al1 124.0(5) . . . . ?
C10 C5 C1 C2 -171.5(5) . . . . ?
C10 C5 C1 C6 6.6(8) . . . . ?
C9 C4 C5 Al1 121.2(5) . . . . ?
C9 C4 C5 C1 -169.9(5) . . . . ?
C9 C4 C5 C10 3.7(8) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.559(16)
2 0.441(16)

####################################################################### 
# 
# 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_ah002_b
_database_code_depnum_ccdc_archive 'CCDC 2071390'
loop_
_audit_author_name
_audit_author_address
'Adrian Hauser'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_audit_creation_date             2021-03-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
adrian.hauser@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H45 Al3 As Br3'
_chemical_formula_sum            'C30 H45 Al3 As Br3'
_chemical_formula_weight         801.25
_chemical_melting_point          ?
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'
As As 0.0499 2.0058 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3402(4)
_cell_length_b                   16.7244(7)
_cell_length_c                   18.6143(8)
_cell_angle_alpha                95.614(3)
_cell_angle_beta                 90.722(3)
_cell_angle_gamma                108.785(3)
_cell_volume                     3322.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40134
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.30
_cell_measurement_theta_min      1.61
_shelx_estimated_absorpt_T_max   0.493
_shelx_estimated_absorpt_T_min   0.299
_exptl_absorpt_coefficient_mu    4.729
_exptl_absorpt_correction_T_max  0.4261
_exptl_absorpt_correction_T_min  0.2490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -3 0.1390
2 -3 8 0.1120
-5 1 0 0.1640
6 -1 -1 0.1730
-1 9 3 0.0760
1 -6 -2 0.0980
-4 -8 -1 0.1070
5 1 -5 0.1590
-1 1 -2 0.1780
0 -4 11 0.1390
1 -3 -8 0.1130

_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.174
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32558
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.365
_diffrn_reflns_theta_min         1.606
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measurement_details      
;
 505 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.683
_reflns_d_resolution_low         12.683
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              14
_reflns_limit_h_min              -16
_reflns_limit_k_max              22
_reflns_limit_k_min              -22
_reflns_limit_l_max              25
_reflns_limit_l_min              -24
_reflns_number_gt                12003
_reflns_number_total             17117
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>2/s(I)
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         17117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+2.2396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1291
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C29(H29A,H29B,H29C), C9(H9A,H9B,
 H9C), C39(H39A,H39B,H39C), C56(H56A,H56B,H56C), C49(H49A,H49B,H49C), C10(H10A,
 H10B,H10C), C57(H57A,H57B,H57C), C8(H8A,H8B,H8C), C60(H60A,H60B,H60C),
 C28(H28A,H28B,H28C), C50(H50A,H50B,H50C), C48(H48A,H48B,H48C), C30(H30A,H30B,
 H30C), C37(H37A,H37B,H37C), C27(H27A,H27B,H27C), C40(H40A,H40B,H40C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C26(H26A,
 H26B,H26C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C19(H19A,H19B,H19C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
As2 As 0.46126(3) 0.76761(2) 0.72769(2) 0.01654(9) Uani 1 1 d . . . . .
As1 As 0.97018(3) 0.73768(2) 0.25927(2) 0.01774(9) Uani 1 1 d . . . . .
Br5 Br 0.52102(3) 0.98428(3) 0.66448(2) 0.02220(9) Uani 1 1 d . . . . .
Br1 Br 0.89327(4) 0.51987(3) 0.31744(2) 0.02364(9) Uani 1 1 d . . . . .
Br3 Br 0.67130(3) 0.56959(3) 0.19847(2) 0.02317(9) Uani 1 1 d . . . . .
Br4 Br 0.75263(3) 0.95069(3) 0.78523(2) 0.02456(10) Uani 1 1 d . . . . .
Br6 Br 0.46063(4) 0.95905(3) 0.85294(2) 0.02424(10) Uani 1 1 d . . . . .
Br2 Br 0.96442(4) 0.54693(3) 0.13246(2) 0.02592(10) Uani 1 1 d . . . . .
Al6 Al 0.35928(10) 0.87372(8) 0.73297(6) 0.0190(2) Uani 1 1 d . . . . .
Al5 Al 0.62299(10) 0.86845(8) 0.66923(7) 0.0198(2) Uani 1 1 d . . . . .
Al3 Al 0.79879(10) 0.63977(8) 0.31657(6) 0.0183(2) Uani 1 1 d . . . . .
Al4 Al 0.56789(10) 0.84291(8) 0.83946(6) 0.0206(2) Uani 1 1 d . . . . .
Al2 Al 0.86570(11) 0.66833(8) 0.14457(7) 0.0211(2) Uani 1 1 d . . . . .
Al1 Al 1.06495(11) 0.62729(8) 0.25349(7) 0.0215(3) Uani 1 1 d . . . . .
C51 C 0.2094(3) 0.9179(3) 0.7072(2) 0.0205(8) Uani 1 1 d . . . . .
C52 C 0.2060(3) 0.8568(3) 0.6474(2) 0.0201(8) Uani 1 1 d . . . . .
C53 C 0.1683(3) 0.7751(3) 0.6720(2) 0.0197(8) Uani 1 1 d . . . . .
C54 C 0.1485(3) 0.7850(3) 0.7473(2) 0.0205(8) Uani 1 1 d . . . . .
C55 C 0.1721(3) 0.8723(3) 0.7693(2) 0.0196(8) Uani 1 1 d . . . . .
C1 C 1.2108(4) 0.5747(3) 0.2687(2) 0.0242(9) Uani 1 1 d . . . . .
C5 C 1.2101(3) 0.6246(3) 0.3372(2) 0.0238(9) Uani 1 1 d . . . . .
C34 C 0.6389(4) 0.8528(3) 0.9475(2) 0.0229(8) Uani 1 1 d . . . . .
C3 C 1.2812(3) 0.7163(3) 0.2514(2) 0.0267(9) Uani 1 1 d . . . . .
C33 C 0.6954(4) 0.7986(3) 0.9063(2) 0.0240(9) Uani 1 1 d . . . . .
C21 C 0.7014(3) 0.5963(3) 0.4158(2) 0.0217(8) Uani 1 1 d . . . . .
C35 C 0.5089(4) 0.8045(3) 0.9499(2) 0.0228(8) Uani 1 1 d . . . . .
C2 C 1.2573(3) 0.6341(3) 0.2168(2) 0.0262(9) Uani 1 1 d . . . . .
C58 C 0.1566(4) 0.6935(3) 0.6281(2) 0.0262(9) Uani 1 1 d . . . . .
H58A H 0.180442 0.704498 0.578642 0.039 Uiso 1 1 calc R U . . .
H58B H 0.070062 0.655718 0.627108 0.039 Uiso 1 1 calc R U . . .
H58C H 0.211530 0.666516 0.649444 0.039 Uiso 1 1 calc R U . . .
C4 C 1.2529(3) 0.7112(3) 0.3246(2) 0.0227(8) Uani 1 1 d . . . . .
C23 C 0.6709(4) 0.7089(3) 0.3656(2) 0.0224(8) Uani 1 1 d . . . . .
C44 C 0.6044(3) 0.7788(3) 0.5552(2) 0.0213(8) Uani 1 1 d . . . . .
C24 C 0.7828(4) 0.7404(3) 0.4089(2) 0.0230(8) Uani 1 1 d . . . . .
C42 C 0.7634(4) 0.9026(3) 0.5940(2) 0.0274(9) Uani 1 1 d . . . . .
C22 C 0.6196(3) 0.6199(3) 0.3708(2) 0.0222(8) Uani 1 1 d . . . . .
C59 C 0.1110(4) 0.7148(3) 0.7947(3) 0.0336(11) Uani 1 1 d . . . . .
H59A H 0.143025 0.669252 0.776065 0.050 Uiso 1 1 calc R U . . .
H59B H 0.019872 0.692437 0.795129 0.050 Uiso 1 1 calc R U . . .
H59C H 0.145599 0.736464 0.843947 0.050 Uiso 1 1 calc R U . . .
C45 C 0.6881(4) 0.7579(3) 0.6010(2) 0.0225(8) Uani 1 1 d . . . . .
C43 C 0.6505(4) 0.8676(3) 0.5496(2) 0.0227(8) Uani 1 1 d . . . . .
C25 C 0.8043(4) 0.6709(3) 0.4388(2) 0.0240(9) Uani 1 1 d . . . . .
C32 C 0.6016(4) 0.7209(3) 0.8835(2) 0.0261(9) Uani 1 1 d . . . . .
C29 C 0.8681(4) 0.8306(3) 0.4208(3) 0.0318(10) Uani 1 1 d . . . . .
H29A H 0.954529 0.831282 0.426204 0.048 Uiso 1 1 calc R U . . .
H29B H 0.846225 0.858973 0.464742 0.048 Uiso 1 1 calc R U . . .
H29C H 0.859323 0.860369 0.379334 0.048 Uiso 1 1 calc R U . . .
C9 C 1.2598(4) 0.7848(3) 0.3789(2) 0.0302(10) Uani 1 1 d . . . . .
H9A H 1.208349 0.816565 0.361208 0.045 Uiso 1 1 calc R U . . .
H9B H 1.346569 0.822177 0.386241 0.045 Uiso 1 1 calc R U . . .
H9C H 1.229180 0.763984 0.424807 0.045 Uiso 1 1 calc R U . . .
C41 C 0.7860(4) 0.8333(3) 0.6254(2) 0.0264(9) Uani 1 1 d . . . . .
C39 C 0.7061(4) 0.9373(3) 0.9879(2) 0.0330(10) Uani 1 1 d . . . . .
H39A H 0.774516 0.968781 0.959498 0.050 Uiso 1 1 calc R U . . .
H39B H 0.739930 0.929174 1.034352 0.050 Uiso 1 1 calc R U . . .
H39C H 0.648116 0.969426 0.996442 0.050 Uiso 1 1 calc R U . . .
C56 C 0.2296(4) 1.0108(3) 0.7053(3) 0.0294(10) Uani 1 1 d . . . . .
H56A H 0.276619 1.042628 0.749306 0.044 Uiso 1 1 calc R U . . .
H56B H 0.148788 1.020136 0.702296 0.044 Uiso 1 1 calc R U . . .
H56C H 0.276692 1.030313 0.662960 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4872(4) 0.7246(3) 0.9103(2) 0.0239(9) Uani 1 1 d . . . . .
C49 C 0.4862(4) 0.7167(3) 0.5202(2) 0.0290(9) Uani 1 1 d . . . . .
H49A H 0.431994 0.689516 0.557508 0.044 Uiso 1 1 calc R U . . .
H49B H 0.506065 0.673325 0.487942 0.044 Uiso 1 1 calc R U . . .
H49C H 0.443433 0.746714 0.492206 0.044 Uiso 1 1 calc R U . . .
C10 C 1.1818(4) 0.5902(3) 0.4084(2) 0.0316(10) Uani 1 1 d . . . . .
H10A H 1.142313 0.625134 0.438266 0.047 Uiso 1 1 calc R U . . .
H10B H 1.259328 0.591469 0.433020 0.047 Uiso 1 1 calc R U . . .
H10C H 1.125050 0.531580 0.400675 0.047 Uiso 1 1 calc R U . . .
C57 C 0.2282(4) 0.8749(3) 0.5702(2) 0.0296(10) Uani 1 1 d . . . . .
H57A H 0.282046 0.933855 0.569166 0.044 Uiso 1 1 calc R U . . .
H57B H 0.148326 0.866380 0.544637 0.044 Uiso 1 1 calc R U . . .
H57C H 0.268774 0.836422 0.546581 0.044 Uiso 1 1 calc R U . . .
C8 C 1.3267(4) 0.7981(3) 0.2169(3) 0.0349(11) Uani 1 1 d . . . . .
H8A H 1.323171 0.785341 0.164222 0.052 Uiso 1 1 calc R U . . .
H8B H 1.412918 0.829316 0.233991 0.052 Uiso 1 1 calc R U . . .
H8C H 1.273653 0.832847 0.230023 0.052 Uiso 1 1 calc R U . . .
C60 C 0.1480(4) 0.9110(3) 0.8414(2) 0.0321(10) Uani 1 1 d . . . . .
H60A H 0.156944 0.875802 0.878890 0.048 Uiso 1 1 calc R U . . .
H60B H 0.063260 0.914174 0.840493 0.048 Uiso 1 1 calc R U . . .
H60C H 0.208199 0.968259 0.851930 0.048 Uiso 1 1 calc R U . . .
C28 C 0.6139(4) 0.7604(3) 0.3230(3) 0.0314(10) Uani 1 1 d . . . . .
H28A H 0.680258 0.806968 0.305251 0.047 Uiso 1 1 calc R U . . .
H28B H 0.561304 0.783900 0.354137 0.047 Uiso 1 1 calc R U . . .
H28C H 0.563006 0.724014 0.281902 0.047 Uiso 1 1 calc R U . . .
C50 C 0.6694(4) 0.6703(3) 0.6222(3) 0.0343(11) Uani 1 1 d . . . . .
H50A H 0.737523 0.672165 0.655879 0.051 Uiso 1 1 calc R U . . .
H50B H 0.668650 0.631660 0.578943 0.051 Uiso 1 1 calc R U . . .
H50C H 0.589752 0.650069 0.645503 0.051 Uiso 1 1 calc R U . . .
C48 C 0.5984(5) 0.9151(3) 0.5004(2) 0.0327(10) Uani 1 1 d . . . . .
H48A H 0.507410 0.889675 0.495735 0.049 Uiso 1 1 calc R U . . .
H48B H 0.633168 0.911961 0.452646 0.049 Uiso 1 1 calc R U . . .
H48C H 0.620493 0.974663 0.520568 0.049 Uiso 1 1 calc R U . . .
C30 C 0.9137(4) 0.6774(3) 0.4884(2) 0.0334(11) Uani 1 1 d . . . . .
H30A H 0.918107 0.620405 0.492443 0.050 Uiso 1 1 calc R U . . .
H30B H 0.903465 0.703652 0.536250 0.050 Uiso 1 1 calc R U . . .
H30C H 0.990774 0.712217 0.468618 0.050 Uiso 1 1 calc R U . . .
C37 C 0.6185(5) 0.6479(3) 0.8351(2) 0.0360(11) Uani 1 1 d . . . . .
H37A H 0.543688 0.597960 0.835026 0.054 Uiso 1 1 calc R U . . .
H37B H 0.690879 0.634605 0.853042 0.054 Uiso 1 1 calc R U . . .
H37C H 0.631822 0.663741 0.785799 0.054 Uiso 1 1 calc R U . . .
C27 C 0.4940(4) 0.5619(3) 0.3403(3) 0.0299(10) Uani 1 1 d . . . . .
H27A H 0.466229 0.587130 0.300645 0.045 Uiso 1 1 calc R U . . .
H27B H 0.433481 0.554437 0.378253 0.045 Uiso 1 1 calc R U . . .
H27C H 0.500562 0.506633 0.322033 0.045 Uiso 1 1 calc R U . . .
C40 C 0.4152(4) 0.8334(3) 0.9932(2) 0.0315(10) Uani 1 1 d . . . . .
H40A H 0.448981 0.894768 1.007005 0.047 Uiso 1 1 calc R U . . .
H40B H 0.398142 0.803793 1.036721 0.047 Uiso 1 1 calc R U . . .
H40C H 0.337650 0.820203 0.963760 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3643(4) 0.6542(3) 0.8979(3) 0.0335(10) Uani 1 1 d . . . . .
H36A H 0.297320 0.674811 0.915837 0.050 Uiso 1 1 calc R U . . .
H36B H 0.366641 0.606310 0.923619 0.050 Uiso 1 1 calc R U . . .
H36C H 0.348966 0.635619 0.846026 0.050 Uiso 1 1 calc R U . . .
C38 C 0.8330(4) 0.8190(3) 0.8972(3) 0.0344(11) Uani 1 1 d . . . . .
H38A H 0.847153 0.793822 0.849651 0.052 Uiso 1 1 calc R U . . .
H38B H 0.868769 0.795625 0.935000 0.052 Uiso 1 1 calc R U . . .
H38C H 0.872902 0.880731 0.901057 0.052 Uiso 1 1 calc R U . . .
C6 C 1.1843(4) 0.4802(3) 0.2581(3) 0.0363(11) Uani 1 1 d . . . . .
H6A H 1.124678 0.453258 0.293300 0.054 Uiso 1 1 calc R U . . .
H6B H 1.261960 0.467497 0.265152 0.054 Uiso 1 1 calc R U . . .
H6C H 1.148937 0.458087 0.209082 0.054 Uiso 1 1 calc R U . . .
C7 C 1.2869(4) 0.6088(3) 0.1404(3) 0.0397(12) Uani 1 1 d . . . . .
H7A H 1.222702 0.555876 0.120880 0.060 Uiso 1 1 calc R U . . .
H7B H 1.368407 0.600254 0.140959 0.060 Uiso 1 1 calc R U . . .
H7C H 1.288590 0.653811 0.110108 0.060 Uiso 1 1 calc R U . . .
C26 C 0.6768(4) 0.5093(3) 0.4401(3) 0.0339(11) Uani 1 1 d . . . . .
H26A H 0.644754 0.466089 0.398774 0.051 Uiso 1 1 calc R U . . .
H26B H 0.615077 0.500598 0.477408 0.051 Uiso 1 1 calc R U . . .
H26C H 0.754521 0.504610 0.459837 0.051 Uiso 1 1 calc R U . . .
C47 C 0.8520(4) 0.9916(3) 0.5969(3) 0.0398(12) Uani 1 1 d . . . . .
H47A H 0.805246 1.030461 0.589572 0.060 Uiso 1 1 calc R U . . .
H47B H 0.911810 0.994683 0.558878 0.060 Uiso 1 1 calc R U . . .
H47C H 0.896866 1.007733 0.644192 0.060 Uiso 1 1 calc R U . . .
C46 C 0.8989(4) 0.8392(4) 0.6709(3) 0.0472(14) Uani 1 1 d . . . . .
H46A H 0.930882 0.895623 0.698033 0.071 Uiso 1 1 calc R U . . .
H46B H 0.963233 0.829821 0.639698 0.071 Uiso 1 1 calc R U . . .
H46C H 0.876360 0.795827 0.704686 0.071 Uiso 1 1 calc R U . . .
C14 C 0.8830(4) 0.7960(3) 0.0943(2) 0.0230(8) Uani 1 1 d . . . . .
C15 C 0.9602(4) 0.7547(3) 0.0582(2) 0.0290(10) Uani 1 1 d . . . . .
C13 C 0.7592(4) 0.7399(3) 0.0868(2) 0.0303(10) Uani 1 1 d . . . . .
C12 C 0.7573(5) 0.6653(3) 0.0457(3) 0.0422(13) Uani 1 1 d . . . . .
C19 C 0.9292(6) 0.8828(3) 0.1352(3) 0.0463(14) Uani 1 1 d . . . . .
H19A H 0.862060 0.892745 0.163581 0.069 Uiso 1 1 calc R U . . .
H19B H 0.955686 0.925526 0.101109 0.069 Uiso 1 1 calc R U . . .
H19C H 0.999984 0.886787 0.167730 0.069 Uiso 1 1 calc R U . . .
C11 C 0.8812(6) 0.6731(3) 0.0267(3) 0.0446(13) Uani 1 1 d . . . . .
C18 C 0.6464(5) 0.7590(5) 0.1150(3) 0.066(2) Uani 1 1 d . . . . .
H18A H 0.593070 0.709968 0.137113 0.098 Uiso 1 1 calc R U . . .
H18B H 0.599714 0.770903 0.075070 0.098 Uiso 1 1 calc R U . . .
H18C H 0.672999 0.808663 0.151323 0.098 Uiso 1 1 calc R U . . .
C20 C 1.0971(5) 0.7910(5) 0.0522(3) 0.066(2) Uani 1 1 d . . . . .
H20A H 1.132264 0.834828 0.092742 0.099 Uiso 1 1 calc R U . . .
H20B H 1.114759 0.816359 0.006608 0.099 Uiso 1 1 calc R U . . .
H20C H 1.134637 0.745947 0.053350 0.099 Uiso 1 1 calc R U . . .
C17 C 0.6429(6) 0.5921(4) 0.0193(3) 0.084(3) Uani 1 1 d . . . . .
H17A H 0.665998 0.540802 0.007772 0.125 Uiso 1 1 calc R U . . .
H17B H 0.606414 0.605349 -0.024186 0.125 Uiso 1 1 calc R U . . .
H17C H 0.581885 0.582512 0.056982 0.125 Uiso 1 1 calc R U . . .
C16 C 0.9237(9) 0.6142(5) -0.0251(3) 0.093(3) Uani 1 1 d . . . . .
H16A H 1.012487 0.623515 -0.015146 0.139 Uiso 1 1 calc R U . . .
H16B H 0.910842 0.625514 -0.074761 0.139 Uiso 1 1 calc R U . . .
H16C H 0.875535 0.555176 -0.019150 0.139 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
As2 Al6 2.4057(12) . ?
As2 Al5 2.4103(12) . ?
As2 Al4 2.4123(13) . ?
As1 Al3 2.4374(12) . ?
As1 Al2 2.4236(13) . ?
As1 Al1 2.4118(13) . ?
Br5 Al6 2.5970(12) . ?
Br5 Al5 2.5635(13) . ?
Br1 Al3 2.5611(12) . ?
Br1 Al1 2.5806(13) . ?
Br3 Al3 2.5736(13) . ?
Br3 Al2 2.5746(12) . ?
Br4 Al5 2.5986(13) . ?
Br4 Al4 2.5757(13) . ?
Br6 Al6 2.5692(13) . ?
Br6 Al4 2.5979(13) . ?
Br2 Al2 2.6091(13) . ?
Br2 Al1 2.5569(13) . ?
Al6 C51 2.127(4) . ?
Al6 C52 2.272(4) . ?
Al6 C53 2.444(4) . ?
Al6 C54 2.407(4) . ?
Al6 C55 2.229(4) . ?
Al5 C44 2.441(4) . ?
Al5 C42 2.110(4) . ?
Al5 C45 2.454(4) . ?
Al5 C43 2.253(4) . ?
Al5 C41 2.252(4) . ?
Al3 C21 2.226(4) . ?
Al3 C23 2.275(4) . ?
Al3 C24 2.336(4) . ?
Al3 C22 2.223(4) . ?
Al3 C25 2.280(4) . ?
Al4 C34 2.128(4) . ?
Al4 C33 2.238(4) . ?
Al4 C35 2.259(4) . ?
Al4 C32 2.409(4) . ?
Al4 C31 2.422(4) . ?
Al2 C14 2.365(4) . ?
Al2 C15 2.306(4) . ?
Al2 C13 2.279(4) . ?
Al2 C12 2.187(5) . ?
Al2 C11 2.210(5) . ?
Al1 C1 2.136(4) . ?
Al1 C5 2.266(4) . ?
Al1 C3 2.427(4) . ?
Al1 C2 2.266(4) . ?
Al1 C4 2.430(4) . ?
C51 C52 1.427(6) . ?
C51 C55 1.440(6) . ?
C51 C56 1.499(5) . ?
C52 C53 1.418(5) . ?
C52 C57 1.505(6) . ?
C53 C54 1.425(6) . ?
C53 C58 1.486(6) . ?
C54 C55 1.413(6) . ?
C54 C59 1.493(6) . ?
C55 C60 1.500(6) . ?
C1 C5 1.456(6) . ?
C1 C2 1.437(6) . ?
C1 C6 1.503(6) . ?
C5 C4 1.416(6) . ?
C5 C10 1.493(6) . ?
C34 C33 1.438(6) . ?
C34 C35 1.438(5) . ?
C34 C39 1.493(6) . ?
C3 C2 1.400(6) . ?
C3 C4 1.410(6) . ?
C3 C8 1.509(6) . ?
C33 C32 1.411(6) . ?
C33 C38 1.502(6) . ?
C21 C22 1.414(6) . ?
C21 C25 1.431(6) . ?
C21 C26 1.506(6) . ?
C35 C31 1.407(6) . ?
C35 C40 1.512(5) . ?
C2 C7 1.515(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C4 C9 1.495(6) . ?
C23 C24 1.414(6) . ?
C23 C22 1.426(6) . ?
C23 C28 1.507(6) . ?
C44 C45 1.414(6) . ?
C44 C43 1.422(6) . ?
C44 C49 1.500(6) . ?
C24 C25 1.423(6) . ?
C24 C29 1.499(6) . ?
C42 C43 1.435(6) . ?
C42 C41 1.439(6) . ?
C42 C47 1.499(6) . ?
C22 C27 1.509(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C45 C41 1.416(6) . ?
C45 C50 1.503(6) . ?
C43 C48 1.500(6) . ?
C25 C30 1.506(6) . ?
C32 C31 1.413(6) . ?
C32 C37 1.510(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C41 C46 1.497(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C31 C36 1.505(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C14 C15 1.417(6) . ?
C14 C13 1.411(6) . ?
C14 C19 1.498(6) . ?
C15 C11 1.432(7) . ?
C15 C20 1.484(6) . ?
C13 C12 1.391(7) . ?
C13 C18 1.505(7) . ?
C12 C11 1.421(8) . ?
C12 C17 1.506(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11 C16 1.505(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
Al6 As2 Al5 85.05(4) . . ?
Al6 As2 Al4 85.31(4) . . ?
Al5 As2 Al4 85.70(4) . . ?
Al2 As1 Al3 86.93(4) . . ?
Al1 As1 Al3 86.21(4) . . ?
Al1 As1 Al2 85.84(4) . . ?
Al5 Br5 Al6 78.22(4) . . ?
Al3 Br1 Al1 80.25(4) . . ?
Al3 Br3 Al2 81.01(4) . . ?
Al4 Br4 Al5 78.67(4) . . ?
Al6 Br6 Al4 78.37(4) . . ?
Al1 Br2 Al2 79.19(4) . . ?
As2 Al6 Br5 97.90(4) . . ?
As2 Al6 Br6 98.63(4) . . ?
As2 Al6 C53 92.80(10) . . ?
As2 Al6 C54 99.41(11) . . ?
Br6 Al6 Br5 89.02(4) . . ?
C51 Al6 As2 152.73(13) . . ?
C51 Al6 Br5 94.16(12) . . ?
C51 Al6 Br6 105.97(12) . . ?
C51 Al6 C52 37.66(15) . . ?
C51 Al6 C53 60.15(14) . . ?
C51 Al6 C54 60.80(15) . . ?
C51 Al6 C55 38.51(15) . . ?
C52 Al6 As2 117.18(11) . . ?
C52 Al6 Br5 92.12(11) . . ?
C52 Al6 Br6 143.61(11) . . ?
C52 Al6 C53 34.76(13) . . ?
C52 Al6 C54 58.78(14) . . ?
C53 Al6 Br5 121.56(10) . . ?
C53 Al6 Br6 145.54(10) . . ?
C54 Al6 Br5 150.59(11) . . ?
C54 Al6 Br6 111.53(11) . . ?
C54 Al6 C53 34.15(13) . . ?
C55 Al6 As2 131.85(12) . . ?
C55 Al6 Br5 129.67(12) . . ?
C55 Al6 Br6 90.20(11) . . ?
C55 Al6 C52 61.71(14) . . ?
C55 Al6 C53 58.82(14) . . ?
C55 Al6 C54 35.22(14) . . ?
As2 Al5 Br5 98.69(4) . . ?
As2 Al5 Br4 97.48(4) . . ?
As2 Al5 C44 96.16(10) . . ?
As2 Al5 C45 93.50(11) . . ?
Br5 Al5 Br4 89.96(4) . . ?
C44 Al5 Br5 113.98(11) . . ?
C44 Al5 Br4 150.18(10) . . ?
C44 Al5 C45 33.59(14) . . ?
C42 Al5 As2 153.53(14) . . ?
C42 Al5 Br5 102.16(14) . . ?
C42 Al5 Br4 98.65(13) . . ?
C42 Al5 C44 60.43(15) . . ?
C42 Al5 C45 60.27(16) . . ?
C42 Al5 C43 38.25(16) . . ?
C42 Al5 C41 38.35(17) . . ?
C45 Al5 Br5 146.85(11) . . ?
C45 Al5 Br4 118.95(11) . . ?
C43 Al5 As2 126.55(12) . . ?
C43 Al5 Br5 90.02(11) . . ?
C43 Al5 Br4 135.39(12) . . ?
C43 Al5 C44 34.98(14) . . ?
C43 Al5 C45 58.41(15) . . ?
C41 Al5 As2 120.40(13) . . ?
C41 Al5 Br5 140.20(13) . . ?
C41 Al5 Br4 91.89(12) . . ?
C41 Al5 C44 58.39(14) . . ?
C41 Al5 C45 34.68(15) . . ?
C41 Al5 C43 61.82(15) . . ?
As1 Al3 Br1 96.68(4) . . ?
As1 Al3 Br3 95.73(4) . . ?
Br1 Al3 Br3 91.38(4) . . ?
C21 Al3 As1 150.05(12) . . ?
C21 Al3 Br1 88.17(11) . . ?
C21 Al3 Br3 113.75(11) . . ?
C21 Al3 C23 61.48(15) . . ?
C21 Al3 C24 60.60(15) . . ?
C21 Al3 C25 37.01(15) . . ?
C23 Al3 As1 110.32(11) . . ?
C23 Al3 Br1 149.61(12) . . ?
C23 Al3 Br3 99.28(11) . . ?
C23 Al3 C24 35.69(14) . . ?
C23 Al3 C25 60.63(15) . . ?
C24 Al3 As1 95.36(11) . . ?
C24 Al3 Br1 131.03(12) . . ?
C24 Al3 Br3 134.19(11) . . ?
C22 Al3 As1 146.92(12) . . ?
C22 Al3 Br1 116.12(12) . . ?
C22 Al3 Br3 88.09(11) . . ?
C22 Al3 C21 37.05(15) . . ?
C22 Al3 C23 36.95(15) . . ?
C22 Al3 C24 60.43(15) . . ?
C22 Al3 C25 61.40(14) . . ?
C25 Al3 As1 113.06(11) . . ?
C25 Al3 Br1 96.55(12) . . ?
C25 Al3 Br3 148.87(11) . . ?
C25 Al3 C24 35.88(15) . . ?
As2 Al4 Br4 98.05(4) . . ?
As2 Al4 Br6 97.67(4) . . ?
As2 Al4 C31 95.23(11) . . ?
Br4 Al4 Br6 88.11(4) . . ?
C34 Al4 As2 154.69(14) . . ?
C34 Al4 Br4 100.58(12) . . ?
C34 Al4 Br6 99.90(12) . . ?
C34 Al4 C33 38.37(15) . . ?
C34 Al4 C35 38.12(15) . . ?
C34 Al4 C32 60.82(16) . . ?
C34 Al4 C31 60.59(16) . . ?
C33 Al4 As2 124.34(13) . . ?
C33 Al4 Br4 92.07(11) . . ?
C33 Al4 Br6 137.43(12) . . ?
C33 Al4 C35 61.60(14) . . ?
C33 Al4 C32 35.11(15) . . ?
C33 Al4 C31 58.75(15) . . ?
C35 Al4 As2 123.97(12) . . ?
C35 Al4 Br4 137.67(12) . . ?
C35 Al4 Br6 90.89(12) . . ?
C35 Al4 C32 58.56(15) . . ?
C35 Al4 C31 34.76(15) . . ?
C32 Al4 As2 95.23(11) . . ?
C32 Al4 Br4 118.00(11) . . ?
C32 Al4 Br6 148.83(11) . . ?
C32 Al4 C31 34.02(14) . . ?
C31 Al4 Br4 150.38(11) . . ?
C31 Al4 Br6 116.22(11) . . ?
As1 Al2 Br3 96.04(4) . . ?
As1 Al2 Br2 96.63(4) . . ?
Br3 Al2 Br2 90.39(4) . . ?
C14 Al2 As1 95.07(11) . . ?
C14 Al2 Br3 126.99(11) . . ?
C14 Al2 Br2 139.18(11) . . ?
C15 Al2 As1 106.23(13) . . ?
C15 Al2 Br3 151.62(12) . . ?
C15 Al2 Br2 103.98(12) . . ?
C15 Al2 C14 35.28(15) . . ?
C13 Al2 As1 116.03(14) . . ?
C13 Al2 Br3 94.80(12) . . ?
C13 Al2 Br2 146.07(14) . . ?
C13 Al2 C14 35.31(15) . . ?
C13 Al2 C15 59.82(15) . . ?
C12 Al2 As1 152.11(16) . . ?
C12 Al2 Br3 90.71(14) . . ?
C12 Al2 Br2 110.38(17) . . ?
C12 Al2 C14 59.97(17) . . ?
C12 Al2 C15 61.48(17) . . ?
C12 Al2 C13 36.22(19) . . ?
C12 Al2 C11 37.7(2) . . ?
C11 Al2 As1 141.96(17) . . ?
C11 Al2 Br3 121.76(17) . . ?
C11 Al2 Br2 87.88(14) . . ?
C11 Al2 C14 60.14(17) . . ?
C11 Al2 C15 36.91(19) . . ?
C11 Al2 C13 61.03(18) . . ?
As1 Al1 Br1 96.81(4) . . ?
As1 Al1 Br2 98.33(4) . . ?
As1 Al1 C3 98.32(12) . . ?
As1 Al1 C4 95.66(11) . . ?
Br2 Al1 Br1 88.50(4) . . ?
C1 Al1 As1 155.81(13) . . ?
C1 Al1 Br1 97.94(13) . . ?
C1 Al1 Br2 101.12(12) . . ?
C1 Al1 C5 38.47(15) . . ?
C1 Al1 C3 60.13(16) . . ?
C1 Al1 C2 37.97(16) . . ?
C1 Al1 C4 60.44(15) . . ?
C5 Al1 As1 122.55(12) . . ?
C5 Al1 Br1 90.50(11) . . ?
C5 Al1 Br2 138.89(12) . . ?
C5 Al1 C3 58.46(15) . . ?
C5 Al1 C4 34.88(15) . . ?
C3 Al1 Br1 148.86(12) . . ?
C3 Al1 Br2 115.85(12) . . ?
C3 Al1 C4 33.75(14) . . ?
C2 Al1 As1 127.88(13) . . ?
C2 Al1 Br1 134.74(13) . . ?
C2 Al1 Br2 91.25(11) . . ?
C2 Al1 C5 61.61(15) . . ?
C2 Al1 C3 34.49(15) . . ?
C2 Al1 C4 58.20(14) . . ?
C4 Al1 Br1 117.66(11) . . ?
C4 Al1 Br2 148.53(11) . . ?
C52 C51 Al6 76.7(2) . . ?
C52 C51 C55 107.3(3) . . ?
C52 C51 C56 127.2(4) . . ?
C55 C51 Al6 74.6(2) . . ?
C55 C51 C56 125.0(4) . . ?
C56 C51 Al6 121.1(3) . . ?
C51 C52 Al6 65.7(2) . . ?
C51 C52 C57 125.8(4) . . ?
C53 C52 Al6 79.2(2) . . ?
C53 C52 C51 108.4(3) . . ?
C53 C52 C57 125.6(4) . . ?
C57 C52 Al6 124.5(3) . . ?
C52 C53 Al6 66.0(2) . . ?
C52 C53 C54 107.9(4) . . ?
C52 C53 C58 126.3(4) . . ?
C54 C53 Al6 71.5(2) . . ?
C54 C53 C58 125.7(4) . . ?
C58 C53 Al6 126.0(3) . . ?
C53 C54 Al6 74.3(2) . . ?
C53 C54 C59 125.3(4) . . ?
C55 C54 Al6 65.5(2) . . ?
C55 C54 C53 108.4(3) . . ?
C55 C54 C59 126.3(4) . . ?
C59 C54 Al6 125.2(3) . . ?
C51 C55 Al6 66.9(2) . . ?
C51 C55 C60 124.8(4) . . ?
C54 C55 Al6 79.3(2) . . ?
C54 C55 C51 107.9(3) . . ?
C54 C55 C60 126.9(4) . . ?
C60 C55 Al6 124.8(3) . . ?
C5 C1 Al1 75.6(2) . . ?
C5 C1 C6 125.6(4) . . ?
C2 C1 Al1 75.9(2) . . ?
C2 C1 C5 106.7(4) . . ?
C2 C1 C6 127.2(4) . . ?
C6 C1 Al1 120.5(3) . . ?
C1 C5 Al1 65.9(2) . . ?
C1 C5 C10 125.6(4) . . ?
C4 C5 Al1 78.9(2) . . ?
C4 C5 C1 107.2(4) . . ?
C4 C5 C10 126.9(4) . . ?
C10 C5 Al1 124.9(3) . . ?
C33 C34 Al4 74.9(2) . . ?
C33 C34 C39 126.0(4) . . ?
C35 C34 Al4 75.9(2) . . ?
C35 C34 C33 106.4(4) . . ?
C35 C34 C39 127.1(4) . . ?
C39 C34 Al4 121.0(3) . . ?
C2 C3 Al1 66.4(2) . . ?
C2 C3 C4 109.1(4) . . ?
C2 C3 C8 126.5(4) . . ?
C4 C3 Al1 73.2(2) . . ?
C4 C3 C8 124.4(4) . . ?
C8 C3 Al1 125.4(3) . . ?
C34 C33 Al4 66.7(2) . . ?
C34 C33 C38 124.8(4) . . ?
C32 C33 Al4 79.1(2) . . ?
C32 C33 C34 108.3(3) . . ?
C32 C33 C38 126.5(4) . . ?
C38 C33 Al4 125.1(3) . . ?
C22 C21 Al3 71.3(2) . . ?
C22 C21 C25 107.9(4) . . ?
C22 C21 C26 125.2(4) . . ?
C25 C21 Al3 73.5(2) . . ?
C25 C21 C26 126.7(4) . . ?
C26 C21 Al3 125.1(3) . . ?
C34 C35 Al4 66.0(2) . . ?
C34 C35 C40 124.9(4) . . ?
C31 C35 Al4 79.0(2) . . ?
C31 C35 C34 108.5(4) . . ?
C31 C35 C40 126.4(4) . . ?
C40 C35 Al4 124.4(3) . . ?
C1 C2 Al1 66.1(2) . . ?
C1 C2 C7 123.6(4) . . ?
C3 C2 Al1 79.1(2) . . ?
C3 C2 C1 108.3(4) . . ?
C3 C2 C7 127.7(4) . . ?
C7 C2 Al1 125.0(3) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C5 C4 Al1 66.2(2) . . ?
C5 C4 C9 125.7(4) . . ?
C3 C4 Al1 73.0(2) . . ?
C3 C4 C5 108.7(4) . . ?
C3 C4 C9 125.5(4) . . ?
C9 C4 Al1 123.9(3) . . ?
C24 C23 Al3 74.5(2) . . ?
C24 C23 C22 107.9(4) . . ?
C24 C23 C28 126.1(4) . . ?
C22 C23 Al3 69.5(2) . . ?
C22 C23 C28 126.0(4) . . ?
C28 C23 Al3 122.9(3) . . ?
C45 C44 Al5 73.7(2) . . ?
C45 C44 C43 108.6(4) . . ?
C45 C44 C49 124.8(4) . . ?
C43 C44 Al5 65.2(2) . . ?
C43 C44 C49 126.6(4) . . ?
C49 C44 Al5 126.1(3) . . ?
C23 C24 Al3 69.8(2) . . ?
C23 C24 C25 108.3(4) . . ?
C23 C24 C29 127.1(4) . . ?
C25 C24 Al3 69.9(2) . . ?
C25 C24 C29 124.7(4) . . ?
C29 C24 Al3 124.7(3) . . ?
C43 C42 Al5 76.3(2) . . ?
C43 C42 C41 107.2(4) . . ?
C43 C42 C47 126.0(4) . . ?
C41 C42 Al5 76.2(2) . . ?
C41 C42 C47 126.0(4) . . ?
C47 C42 Al5 121.3(3) . . ?
C21 C22 Al3 71.6(2) . . ?
C21 C22 C23 108.3(4) . . ?
C21 C22 C27 125.2(4) . . ?
C23 C22 Al3 73.5(2) . . ?
C23 C22 C27 126.3(4) . . ?
C27 C22 Al3 125.3(3) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C44 C45 Al5 72.7(2) . . ?
C44 C45 C41 108.4(4) . . ?
C44 C45 C50 124.5(4) . . ?
C41 C45 Al5 64.9(2) . . ?
C41 C45 C50 127.1(4) . . ?
C50 C45 Al5 125.7(3) . . ?
C44 C43 Al5 79.8(2) . . ?
C44 C43 C42 107.8(4) . . ?
C44 C43 C48 126.3(4) . . ?
C42 C43 Al5 65.5(2) . . ?
C42 C43 C48 125.7(4) . . ?
C48 C43 Al5 124.6(3) . . ?
C21 C25 Al3 69.5(2) . . ?
C21 C25 C30 127.1(4) . . ?
C24 C25 Al3 74.2(2) . . ?
C24 C25 C21 107.7(4) . . ?
C24 C25 C30 125.2(4) . . ?
C30 C25 Al3 123.9(3) . . ?
C33 C32 Al4 65.8(2) . . ?
C33 C32 C31 108.4(4) . . ?
C33 C32 C37 126.0(4) . . ?
C31 C32 Al4 73.5(2) . . ?
C31 C32 C37 125.5(4) . . ?
C37 C32 Al4 123.8(3) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C42 C41 Al5 65.5(2) . . ?
C42 C41 C46 125.8(4) . . ?
C45 C41 Al5 80.5(2) . . ?
C45 C41 C42 108.0(4) . . ?
C45 C41 C46 126.0(5) . . ?
C46 C41 Al5 123.3(3) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C35 C31 Al4 66.3(2) . . ?
C35 C31 C32 108.4(4) . . ?
C35 C31 C36 126.7(4) . . ?
C32 C31 Al4 72.5(2) . . ?
C32 C31 C36 124.9(4) . . ?
C36 C31 Al4 127.0(3) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C15 C14 Al2 70.1(2) . . ?
C15 C14 C19 124.6(4) . . ?
C13 C14 Al2 69.0(2) . . ?
C13 C14 C15 107.9(4) . . ?
C13 C14 C19 127.5(4) . . ?
C19 C14 Al2 124.7(3) . . ?
C14 C15 Al2 74.7(2) . . ?
C14 C15 C11 107.4(4) . . ?
C14 C15 C20 126.0(5) . . ?
C11 C15 Al2 67.9(3) . . ?
C11 C15 C20 126.6(5) . . ?
C20 C15 Al2 124.4(3) . . ?
C14 C13 Al2 75.7(2) . . ?
C14 C13 C18 125.7(5) . . ?
C12 C13 Al2 68.3(3) . . ?
C12 C13 C14 108.9(4) . . ?
C12 C13 C18 125.3(5) . . ?
C18 C13 Al2 124.5(3) . . ?
C13 C12 Al2 75.5(3) . . ?
C13 C12 C11 108.3(4) . . ?
C13 C12 C17 126.2(6) . . ?
C11 C12 Al2 72.0(3) . . ?
C11 C12 C17 125.2(6) . . ?
C17 C12 Al2 123.1(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C11 Al2 75.2(3) . . ?
C15 C11 C16 124.2(6) . . ?
C12 C11 Al2 70.3(3) . . ?
C12 C11 C15 107.4(4) . . ?
C12 C11 C16 127.9(6) . . ?
C16 C11 Al2 126.5(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Al6 C51 C52 C53 68.5(3) . . . . ?
Al6 C51 C52 C57 -116.1(4) . . . . ?
Al6 C51 C55 C54 -69.5(3) . . . . ?
Al6 C51 C55 C60 117.4(4) . . . . ?
Al6 C52 C53 C54 59.4(3) . . . . ?
Al6 C52 C53 C58 -118.2(4) . . . . ?
Al6 C53 C54 C55 56.8(3) . . . . ?
Al6 C53 C54 C59 -122.4(4) . . . . ?
Al6 C54 C55 C51 61.3(2) . . . . ?
Al6 C54 C55 C60 -125.8(4) . . . . ?
Al5 C44 C45 C41 -55.1(3) . . . . ?
Al5 C44 C45 C50 121.9(4) . . . . ?
Al5 C44 C43 C42 60.0(3) . . . . ?
Al5 C44 C43 C48 -125.8(4) . . . . ?
Al5 C42 C43 C44 -69.5(3) . . . . ?
Al5 C42 C43 C48 116.2(4) . . . . ?
Al5 C42 C41 C45 70.1(3) . . . . ?
Al5 C42 C41 C46 -114.5(4) . . . . ?
Al5 C45 C41 C42 -60.2(3) . . . . ?
Al5 C45 C41 C46 124.5(5) . . . . ?
Al3 C21 C22 C23 -64.9(3) . . . . ?
Al3 C21 C22 C27 120.7(4) . . . . ?
Al3 C21 C25 C24 64.9(3) . . . . ?
Al3 C21 C25 C30 -117.6(4) . . . . ?
Al3 C23 C24 C25 -59.5(3) . . . . ?
Al3 C23 C24 C29 118.9(4) . . . . ?
Al3 C23 C22 C21 63.6(3) . . . . ?
Al3 C23 C22 C27 -122.0(4) . . . . ?
Al3 C24 C25 C21 -61.8(3) . . . . ?
Al3 C24 C25 C30 120.7(4) . . . . ?
Al4 C34 C33 C32 -68.9(3) . . . . ?
Al4 C34 C33 C38 117.6(4) . . . . ?
Al4 C34 C35 C31 68.3(3) . . . . ?
Al4 C34 C35 C40 -116.3(4) . . . . ?
Al4 C33 C32 C31 -61.4(3) . . . . ?
Al4 C33 C32 C37 115.3(4) . . . . ?
Al4 C35 C31 C32 60.5(3) . . . . ?
Al4 C35 C31 C36 -119.4(4) . . . . ?
Al4 C32 C31 C35 -56.7(3) . . . . ?
Al4 C32 C31 C36 123.3(4) . . . . ?
Al2 C14 C15 C11 60.3(3) . . . . ?
Al2 C14 C15 C20 -121.7(5) . . . . ?
Al2 C14 C13 C12 -60.6(3) . . . . ?
Al2 C14 C13 C18 122.5(4) . . . . ?
Al2 C15 C11 C12 63.4(3) . . . . ?
Al2 C15 C11 C16 -124.3(5) . . . . ?
Al2 C13 C12 C11 -65.1(3) . . . . ?
Al2 C13 C12 C17 120.6(5) . . . . ?
Al2 C12 C11 C15 -66.6(3) . . . . ?
Al2 C12 C11 C16 121.4(5) . . . . ?
Al1 C1 C5 C4 -68.9(3) . . . . ?
Al1 C1 C5 C10 116.8(4) . . . . ?
Al1 C1 C2 C3 68.6(3) . . . . ?
Al1 C1 C2 C7 -117.3(4) . . . . ?
Al1 C5 C4 C3 -60.9(3) . . . . ?
Al1 C5 C4 C9 115.7(4) . . . . ?
Al1 C3 C2 C1 -60.1(3) . . . . ?
Al1 C3 C2 C7 126.1(5) . . . . ?
Al1 C3 C4 C5 56.8(3) . . . . ?
Al1 C3 C4 C9 -119.9(4) . . . . ?
C51 C52 C53 Al6 -59.7(2) . . . . ?
C51 C52 C53 C54 -0.3(4) . . . . ?
C51 C52 C53 C58 -177.8(3) . . . . ?
C52 C51 C55 Al6 70.3(3) . . . . ?
C52 C51 C55 C54 0.8(4) . . . . ?
C52 C51 C55 C60 -172.3(4) . . . . ?
C52 C53 C54 Al6 -56.0(3) . . . . ?
C52 C53 C54 C55 0.8(4) . . . . ?
C52 C53 C54 C59 -178.4(4) . . . . ?
C53 C54 C55 Al6 -62.3(3) . . . . ?
C53 C54 C55 C51 -1.0(4) . . . . ?
C53 C54 C55 C60 171.9(4) . . . . ?
C55 C51 C52 Al6 -68.9(3) . . . . ?
C55 C51 C52 C53 -0.4(4) . . . . ?
C55 C51 C52 C57 175.0(4) . . . . ?
C1 C5 C4 Al1 60.3(3) . . . . ?
C1 C5 C4 C3 -0.7(4) . . . . ?
C1 C5 C4 C9 176.0(4) . . . . ?
C5 C1 C2 Al1 -69.9(3) . . . . ?
C5 C1 C2 C3 -1.3(4) . . . . ?
C5 C1 C2 C7 172.7(4) . . . . ?
C34 C33 C32 Al4 60.8(3) . . . . ?
C34 C33 C32 C31 -0.7(5) . . . . ?
C34 C33 C32 C37 176.1(4) . . . . ?
C34 C35 C31 Al4 -59.8(3) . . . . ?
C34 C35 C31 C32 0.7(5) . . . . ?
C34 C35 C31 C36 -179.3(4) . . . . ?
C33 C34 C35 Al4 -69.3(3) . . . . ?
C33 C34 C35 C31 -1.1(5) . . . . ?
C33 C34 C35 C40 174.4(4) . . . . ?
C33 C32 C31 Al4 56.7(3) . . . . ?
C33 C32 C31 C35 0.0(5) . . . . ?
C33 C32 C31 C36 179.9(4) . . . . ?
C35 C34 C33 Al4 70.0(3) . . . . ?
C35 C34 C33 C32 1.1(5) . . . . ?
C35 C34 C33 C38 -172.4(4) . . . . ?
C2 C1 C5 Al1 70.1(3) . . . . ?
C2 C1 C5 C4 1.2(4) . . . . ?
C2 C1 C5 C10 -173.1(4) . . . . ?
C2 C3 C4 Al1 -56.9(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 C9 -176.8(4) . . . . ?
C58 C53 C54 Al6 121.6(4) . . . . ?
C58 C53 C54 C55 178.4(3) . . . . ?
C58 C53 C54 C59 -0.8(6) . . . . ?
C4 C3 C2 Al1 61.1(3) . . . . ?
C4 C3 C2 C1 0.9(4) . . . . ?
C4 C3 C2 C7 -172.8(4) . . . . ?
C23 C24 C25 Al3 59.5(3) . . . . ?
C23 C24 C25 C21 -2.4(4) . . . . ?
C23 C24 C25 C30 -179.9(4) . . . . ?
C44 C45 C41 Al5 59.9(3) . . . . ?
C44 C45 C41 C42 -0.3(4) . . . . ?
C44 C45 C41 C46 -175.6(4) . . . . ?
C24 C23 C22 Al3 -65.2(3) . . . . ?
C24 C23 C22 C21 -1.5(5) . . . . ?
C24 C23 C22 C27 172.8(4) . . . . ?
C22 C21 C25 Al3 -63.5(3) . . . . ?
C22 C21 C25 C24 1.4(5) . . . . ?
C22 C21 C25 C30 178.9(4) . . . . ?
C22 C23 C24 Al3 61.9(3) . . . . ?
C22 C23 C24 C25 2.4(4) . . . . ?
C22 C23 C24 C29 -179.2(4) . . . . ?
C59 C54 C55 Al6 116.9(4) . . . . ?
C59 C54 C55 C51 178.1(4) . . . . ?
C59 C54 C55 C60 -8.9(6) . . . . ?
C45 C44 C43 Al5 -61.2(3) . . . . ?
C45 C44 C43 C42 -1.3(4) . . . . ?
C45 C44 C43 C48 173.0(4) . . . . ?
C43 C44 C45 Al5 56.0(3) . . . . ?
C43 C44 C45 C41 1.0(4) . . . . ?
C43 C44 C45 C50 177.9(4) . . . . ?
C43 C42 C41 Al5 -70.6(3) . . . . ?
C43 C42 C41 C45 -0.5(4) . . . . ?
C43 C42 C41 C46 174.9(4) . . . . ?
C25 C21 C22 Al3 65.0(3) . . . . ?
C25 C21 C22 C23 0.1(5) . . . . ?
C25 C21 C22 C27 -174.4(4) . . . . ?
C29 C24 C25 Al3 -119.0(4) . . . . ?
C29 C24 C25 C21 179.2(4) . . . . ?
C29 C24 C25 C30 1.7(6) . . . . ?
C41 C42 C43 Al5 70.5(3) . . . . ?
C41 C42 C43 C44 1.1(4) . . . . ?
C41 C42 C43 C48 -173.2(4) . . . . ?
C39 C34 C33 Al4 -117.6(4) . . . . ?
C39 C34 C33 C32 173.5(4) . . . . ?
C39 C34 C33 C38 0.0(7) . . . . ?
C39 C34 C35 Al4 118.4(4) . . . . ?
C39 C34 C35 C31 -173.4(4) . . . . ?
C39 C34 C35 C40 2.1(7) . . . . ?
C56 C51 C52 Al6 119.1(4) . . . . ?
C56 C51 C52 C53 -172.4(4) . . . . ?
C56 C51 C52 C57 2.9(6) . . . . ?
C56 C51 C55 Al6 -117.4(4) . . . . ?
C56 C51 C55 C54 173.1(4) . . . . ?
C56 C51 C55 C60 0.0(6) . . . . ?
C49 C44 C45 Al5 -123.0(4) . . . . ?
C49 C44 C45 C41 -178.0(4) . . . . ?
C49 C44 C45 C50 -1.1(6) . . . . ?
C49 C44 C43 Al5 117.7(4) . . . . ?
C49 C44 C43 C42 177.7(4) . . . . ?
C49 C44 C43 C48 -8.0(7) . . . . ?
C10 C5 C4 Al1 -125.5(4) . . . . ?
C10 C5 C4 C3 173.5(4) . . . . ?
C10 C5 C4 C9 -9.8(6) . . . . ?
C57 C52 C53 Al6 125.0(4) . . . . ?
C57 C52 C53 C54 -175.6(4) . . . . ?
C57 C52 C53 C58 6.8(6) . . . . ?
C8 C3 C2 Al1 -117.5(4) . . . . ?
C8 C3 C2 C1 -177.7(4) . . . . ?
C8 C3 C2 C7 8.6(7) . . . . ?
C8 C3 C4 Al1 121.7(4) . . . . ?
C8 C3 C4 C5 178.5(4) . . . . ?
C8 C3 C4 C9 1.8(6) . . . . ?
C28 C23 C24 Al3 -119.7(4) . . . . ?
C28 C23 C24 C25 -179.2(4) . . . . ?
C28 C23 C24 C29 -0.8(7) . . . . ?
C28 C23 C22 Al3 116.4(4) . . . . ?
C28 C23 C22 C21 -179.9(4) . . . . ?
C28 C23 C22 C27 -5.6(7) . . . . ?
C50 C45 C41 Al5 -117.0(4) . . . . ?
C50 C45 C41 C42 -177.2(4) . . . . ?
C50 C45 C41 C46 7.5(7) . . . . ?
C37 C32 C31 Al4 -120.1(4) . . . . ?
C37 C32 C31 C35 -176.8(4) . . . . ?
C37 C32 C31 C36 3.2(7) . . . . ?
C40 C35 C31 Al4 124.8(4) . . . . ?
C40 C35 C31 C32 -174.7(4) . . . . ?
C40 C35 C31 C36 5.4(7) . . . . ?
C38 C33 C32 Al4 -125.9(4) . . . . ?
C38 C33 C32 C31 172.7(4) . . . . ?
C38 C33 C32 C37 -10.6(7) . . . . ?
C6 C1 C5 Al1 -117.4(4) . . . . ?
C6 C1 C5 C4 173.7(4) . . . . ?
C6 C1 C5 C10 -0.6(6) . . . . ?
C6 C1 C2 Al1 117.7(4) . . . . ?
C6 C1 C2 C3 -173.6(4) . . . . ?
C6 C1 C2 C7 0.4(6) . . . . ?
C26 C21 C22 Al3 -120.3(4) . . . . ?
C26 C21 C22 C23 174.9(4) . . . . ?
C26 C21 C22 C27 0.4(7) . . . . ?
C26 C21 C25 Al3 121.8(4) . . . . ?
C26 C21 C25 C24 -173.3(4) . . . . ?
C26 C21 C25 C30 4.2(7) . . . . ?
C47 C42 C43 Al5 -118.9(4) . . . . ?
C47 C42 C43 C44 171.6(4) . . . . ?
C47 C42 C43 C48 -2.7(7) . . . . ?
C47 C42 C41 Al5 118.9(4) . . . . ?
C47 C42 C41 C45 -171.0(4) . . . . ?
C47 C42 C41 C46 4.3(7) . . . . ?
C14 C15 C11 Al2 -64.7(3) . . . . ?
C14 C15 C11 C12 -1.4(5) . . . . ?
C14 C15 C11 C16 170.9(5) . . . . ?
C14 C13 C12 Al2 65.3(3) . . . . ?
C14 C13 C12 C11 0.2(5) . . . . ?
C14 C13 C12 C17 -174.1(4) . . . . ?
C15 C14 C13 Al2 59.5(3) . . . . ?
C15 C14 C13 C12 -1.1(5) . . . . ?
C15 C14 C13 C18 -178.1(4) . . . . ?
C13 C14 C15 Al2 -58.8(3) . . . . ?
C13 C14 C15 C11 1.5(5) . . . . ?
C13 C14 C15 C20 179.5(4) . . . . ?
C13 C12 C11 Al2 67.4(3) . . . . ?
C13 C12 C11 C15 0.7(5) . . . . ?
C13 C12 C11 C16 -171.2(5) . . . . ?
C19 C14 C15 Al2 119.0(4) . . . . ?
C19 C14 C15 C11 179.3(4) . . . . ?
C19 C14 C15 C20 -2.6(7) . . . . ?
C19 C14 C13 Al2 -118.3(4) . . . . ?
C19 C14 C13 C12 -178.8(4) . . . . ?
C19 C14 C13 C18 4.2(7) . . . . ?
C18 C13 C12 Al2 -117.7(4) . . . . ?
C18 C13 C12 C11 177.2(4) . . . . ?
C18 C13 C12 C17 2.9(8) . . . . ?
C20 C15 C11 Al2 117.3(5) . . . . ?
C20 C15 C11 C12 -179.4(5) . . . . ?
C20 C15 C11 C16 -7.1(8) . . . . ?
C17 C12 C11 Al2 -118.3(5) . . . . ?
C17 C12 C11 C15 175.1(5) . . . . ?
C17 C12 C11 C16 3.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ah105_rot3
_database_code_depnum_ccdc_archive 'CCDC 2071389'
loop_
_audit_author_name
_audit_author_address
'Adrian Hauser'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_audit_creation_date             2021-03-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
adrian.hauser@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H90 Al7 As5, 2(C6 H6)'
_chemical_formula_sum            'C72 H102 Al7 As5'
_chemical_formula_weight         1530.99
_chemical_melting_point          ?
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   31.0554(10)
_cell_length_b                   17.2141(4)
_cell_length_c                   13.6117(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7276.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30267
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_T_max  0.8582
_exptl_absorpt_correction_T_min  0.6216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 1 0.0550
0 2 -1 0.0300
4 -4 1 0.1250
-5 0 1 0.1110
0 0 -1 0.0490
0 -1 6 0.0010

_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23729
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.474
_diffrn_reflns_theta_min         2.315
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
 468 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_d_resolution_high        0.722
_reflns_d_resolution_low         8.871
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              18
_reflns_limit_h_min              -17
_reflns_limit_k_max              23
_reflns_limit_k_min              -21
_reflns_limit_l_max              42
_reflns_limit_l_min              -31
_reflns_number_gt                7207
_reflns_number_total             9378
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>2s/u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         9378
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+7.6210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0722
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C42A \\sim C44A \\sim C39A \\sim C41A \\sim C43A \\sim C40A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C43B \\sim C39B \\sim C40B \\sim C42B \\sim C44B \\sim C41B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
2. Others
 Fixed Sof: H4A(0.5) H4B(0.5) H4C(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 C43B(0.25) H43B(0.25) C42B(0.25) H42B(0.25) C41B(0.25) H41B(0.25) C40B(0.25)
 H40B(0.25) C39B(0.25) H39B(0.25) C44B(0.25) H44B(0.25) C42A(0.25) H42A(0.25)
 C41A(0.25) H41A(0.25) C40A(0.25) H40A(0.25) C39A(0.25) H39A(0.25) C44A(0.25)
 H44A(0.25) C43A(0.25) H43A(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C33(H33), C36(H36), C35(H35), C34(H34), C37(H37), C43B(H43B),
 C42B(H42B), C41B(H41B), C40B(H40B), C39B(H39B), C44B(H44B), C42A(H42A),
 C41A(H41A), C40A(H40A), C39A(H39A), C44A(H44A), C43A(H43A)
3.b Fitted hexagon refined as free rotating group:
 C43B(C42B,C41B,C40B,C39B,C44B), C42A(C41A,C40A,C39A,C44A,C43A)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C32(H32A,H32B,H32C), C12(H12A,H12B,H12C), C21(H21A,H21B,
 H21C), C6(H6A,H6B,H6C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C15(H15A,
 H15B,H15C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C5(H5A,H5B,H5C),
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C14(H14A,H14B,H14C), C13(H13A,H13B,
 H13C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
As4 As 0.64040(2) 0.750000 0.54518(2) 0.01638(7) Uani 1 2 d S T P . .
As1 As 0.70170(2) 0.750000 0.30942(3) 0.01857(8) Uani 1 2 d S T P . .
As3 As 0.58948(2) 0.63265(2) 0.34345(2) 0.01762(6) Uani 1 1 d . . . . .
As2 As 0.61448(2) 0.750000 0.09672(2) 0.02026(8) Uani 1 2 d S T P . .
Al1 Al 0.62333(3) 0.750000 0.27718(7) 0.0160(2) Uani 1 2 d S T P . .
Al5 Al 0.66349(2) 0.65343(4) 0.42473(5) 0.01949(15) Uani 1 1 d . . . . .
Al4 Al 0.57072(3) 0.750000 0.45909(7) 0.0183(2) Uani 1 2 d S T P . .
Al2 Al 0.69502(3) 0.750000 0.13154(8) 0.0206(2) Uani 1 2 d S T P . .
Al3 Al 0.58252(3) 0.62471(4) 0.16746(5) 0.02506(17) Uani 1 1 d . . . . .
C27 C 0.72890(8) 0.58428(15) 0.4791(2) 0.0304(6) Uani 1 1 d . . . . .
C26 C 0.72202(9) 0.59158(15) 0.5789(2) 0.0297(6) Uani 1 1 d . . . . .
C7 C 0.57950(10) 0.55998(17) 0.02716(19) 0.0363(7) Uani 1 1 d . . . . .
C17 C 0.50236(12) 0.750000 0.4759(3) 0.0332(9) Uani 1 2 d S T P . .
C1 C 0.71562(13) 0.750000 -0.0260(3) 0.0315(9) Uani 1 2 d S T P . .
C3 C 0.76286(9) 0.70917(16) 0.0946(2) 0.0318(6) Uani 1 1 d . . . . .
C2 C 0.73297(9) 0.68334(16) 0.02153(19) 0.0319(6) Uani 1 1 d . . . . .
C18 C 0.51333(8) 0.81670(17) 0.5327(2) 0.0315(6) Uani 1 1 d . . . . .
C23 C 0.69148(9) 0.54481(15) 0.43698(19) 0.0294(6) Uani 1 1 d . . . . .
C4 C 0.68647(15) 0.750000 -0.1134(3) 0.0383(10) Uani 1 2 d S T P . .
H4A H 0.682074 0.696513 -0.135935 0.058 Uiso 0.5 1 calc R U P A -1
H4B H 0.699548 0.780621 -0.166256 0.058 Uiso 0.5 1 calc R U P A -1
H4C H 0.658674 0.772867 -0.095332 0.058 Uiso 0.5 1 calc R U P A -1
C24 C 0.66451(9) 0.52397(14) 0.5198(2) 0.0287(6) Uani 1 1 d . . . . .
C25 C 0.68273(9) 0.55371(15) 0.60384(19) 0.0281(6) Uani 1 1 d . . . . .
C19 C 0.53222(8) 0.79104(16) 0.62060(19) 0.0291(6) Uani 1 1 d . . . . .
C32 C 0.76904(10) 0.6059(2) 0.4238(3) 0.0494(9) Uani 1 1 d . . . . .
H32A H 0.761641 0.617891 0.355467 0.074 Uiso 1 1 calc R U . . .
H32B H 0.789341 0.562311 0.425382 0.074 Uiso 1 1 calc R U . . .
H32C H 0.782295 0.651491 0.454446 0.074 Uiso 1 1 calc R U . . .
C12 C 0.60314(11) 0.58296(19) -0.0647(2) 0.0458(8) Uani 1 1 d . . . . .
H12A H 0.605460 0.639684 -0.067799 0.069 Uiso 1 1 calc R U . . .
H12B H 0.587336 0.564077 -0.122302 0.069 Uiso 1 1 calc R U . . .
H12C H 0.632039 0.560093 -0.064030 0.069 Uiso 1 1 calc R U . . .
C21 C 0.50234(11) 0.8990(2) 0.5059(3) 0.0539(9) Uani 1 1 d . . . . .
H21A H 0.520258 0.934742 0.544310 0.081 Uiso 1 1 calc R U . . .
H21B H 0.471901 0.908862 0.520238 0.081 Uiso 1 1 calc R U . . .
H21C H 0.507709 0.907235 0.435714 0.081 Uiso 1 1 calc R U . . .
C11 C 0.59368(11) 0.50586(16) 0.09946(19) 0.0386(7) Uani 1 1 d . . . . .
C6 C 0.79006(10) 0.65734(19) 0.1578(2) 0.0446(8) Uani 1 1 d . . . . .
H6A H 0.817721 0.647878 0.125251 0.067 Uiso 1 1 calc R U . . .
H6B H 0.775167 0.607809 0.168019 0.067 Uiso 1 1 calc R U . . .
H6C H 0.795065 0.682477 0.221358 0.067 Uiso 1 1 calc R U . . .
C31 C 0.74976(11) 0.63463(19) 0.6501(3) 0.0483(8) Uani 1 1 d . . . . .
H31A H 0.775743 0.653103 0.616620 0.072 Uiso 1 1 calc R U . . .
H31B H 0.757939 0.599923 0.704082 0.072 Uiso 1 1 calc R U . . .
H31C H 0.733800 0.679108 0.676487 0.072 Uiso 1 1 calc R U . . .
C10 C 0.55959(11) 0.49550(17) 0.1686(2) 0.0384(7) Uani 1 1 d . . . . .
C30 C 0.66439(10) 0.55173(19) 0.7057(2) 0.0411(7) Uani 1 1 d . . . . .
H30A H 0.657885 0.604778 0.727248 0.062 Uiso 1 1 calc R U . . .
H30B H 0.685388 0.528364 0.750632 0.062 Uiso 1 1 calc R U . . .
H30C H 0.637914 0.520752 0.705925 0.062 Uiso 1 1 calc R U . . .
C15 C 0.56019(13) 0.44433(17) 0.2575(2) 0.0506(9) Uani 1 1 d . . . . .
H15A H 0.589409 0.424467 0.267831 0.076 Uiso 1 1 calc R U . . .
H15B H 0.540382 0.400693 0.247660 0.076 Uiso 1 1 calc R U . . .
H15C H 0.551164 0.474320 0.315097 0.076 Uiso 1 1 calc R U . . .
C38 C 0.67537(14) 0.250000 0.3068(3) 0.0429(11) Uani 1 2 d S T P . .
H38 H 0.705358 0.250000 0.293038 0.051 Uiso 1 2 calc R U P . .
C8 C 0.53766(11) 0.58527(17) 0.0537(2) 0.0391(7) Uani 1 1 d . . . . .
C9 C 0.52586(11) 0.54470(19) 0.1426(2) 0.0414(8) Uani 1 1 d . . . . .
C28 C 0.69154(12) 0.50161(18) 0.3405(2) 0.0481(9) Uani 1 1 d . . . . .
H28A H 0.662079 0.498583 0.315015 0.072 Uiso 1 1 calc R U . . .
H28B H 0.702785 0.449022 0.350641 0.072 Uiso 1 1 calc R U . . .
H28C H 0.709798 0.529169 0.293255 0.072 Uiso 1 1 calc R U . . .
C29 C 0.62427(10) 0.47541(17) 0.5122(2) 0.0432(8) Uani 1 1 d . . . . .
H29A H 0.612725 0.465834 0.578070 0.065 Uiso 1 1 calc R U . . .
H29B H 0.631151 0.425737 0.480684 0.065 Uiso 1 1 calc R U . . .
H29C H 0.602762 0.503071 0.472768 0.065 Uiso 1 1 calc R U . . .
C5 C 0.72560(11) 0.60019(17) -0.0078(3) 0.0495(9) Uani 1 1 d . . . . .
H5A H 0.745169 0.566445 0.029191 0.074 Uiso 1 1 calc R U . . .
H5B H 0.731087 0.594222 -0.078311 0.074 Uiso 1 1 calc R U . . .
H5C H 0.695740 0.585691 0.006557 0.074 Uiso 1 1 calc R U . . .
C33 C 0.64643(15) 0.250000 0.2318(3) 0.0425(11) Uani 1 2 d S T P . .
H33 H 0.655963 0.250000 0.165515 0.051 Uiso 1 2 calc R U P . .
C16 C 0.63631(13) 0.46476(19) 0.0996(2) 0.0552(10) Uani 1 1 d . . . . .
H16A H 0.658818 0.500524 0.121971 0.083 Uiso 1 1 calc R U . . .
H16B H 0.642995 0.446906 0.032969 0.083 Uiso 1 1 calc R U . . .
H16C H 0.634944 0.419999 0.143998 0.083 Uiso 1 1 calc R U . . .
C36 C 0.61818(17) 0.250000 0.4225(3) 0.0466(12) Uani 1 2 d S T P . .
H36 H 0.608758 0.250000 0.488905 0.056 Uiso 1 2 calc R U P . .
C20 C 0.47561(14) 0.750000 0.3831(3) 0.0606(16) Uani 1 2 d S T P . .
H20A H 0.491425 0.723437 0.330673 0.091 Uiso 0.5 1 calc R U P B -1
H20B H 0.469683 0.803673 0.363318 0.091 Uiso 0.5 1 calc R U P B -1
H20C H 0.448380 0.722890 0.395306 0.091 Uiso 0.5 1 calc R U P B -1
C14 C 0.48368(11) 0.5537(2) 0.1958(3) 0.0595(11) Uani 1 1 d . . . . .
H14A H 0.487950 0.543568 0.265990 0.089 Uiso 1 1 calc R U . . .
H14B H 0.462718 0.516704 0.169270 0.089 Uiso 1 1 calc R U . . .
H14C H 0.472910 0.606764 0.186882 0.089 Uiso 1 1 calc R U . . .
C13 C 0.50881(12) 0.6384(2) -0.0043(2) 0.0531(9) Uani 1 1 d . . . . .
H13A H 0.489148 0.665435 0.040514 0.080 Uiso 1 1 calc R U . . .
H13B H 0.492111 0.607885 -0.051573 0.080 Uiso 1 1 calc R U . . .
H13C H 0.526389 0.676643 -0.039502 0.080 Uiso 1 1 calc R U . . .
C22 C 0.55211(10) 0.8403(2) 0.6995(2) 0.0488(9) Uani 1 1 d . . . . .
H22A H 0.534433 0.837501 0.759020 0.073 Uiso 1 1 calc R U . . .
H22B H 0.553710 0.894303 0.676994 0.073 Uiso 1 1 calc R U . . .
H22C H 0.581162 0.821245 0.713921 0.073 Uiso 1 1 calc R U . . .
C35 C 0.58889(14) 0.250000 0.3486(4) 0.0411(10) Uani 1 2 d S T P . .
H35 H 0.558932 0.250000 0.362685 0.049 Uiso 1 2 calc R U P . .
C34 C 0.60307(15) 0.250000 0.2534(3) 0.0511(13) Uani 1 2 d S T P . .
H34 H 0.582696 0.250000 0.201363 0.061 Uiso 1 2 calc R U P . .
C37 C 0.66145(17) 0.250000 0.4015(4) 0.0560(14) Uani 1 2 d S T P . .
H37 H 0.681808 0.250000 0.453558 0.067 Uiso 1 2 calc R U P . .
C43B C 0.3888(6) 0.6881(11) 0.1947(13) 0.048(4) Uani 0.25 1 d G U P C -2
H43B H 0.386260 0.653402 0.248600 0.058 Uiso 0.25 1 calc R U P C -2
C42B C 0.3981(6) 0.6597(10) 0.1015(16) 0.048(4) Uani 0.25 1 d G U P C -2
H42B H 0.402075 0.605466 0.091832 0.058 Uiso 0.25 1 calc R U P C -2
C41B C 0.4018(4) 0.7105(13) 0.0226(12) 0.053(3) Uani 0.25 1 d G U P C -2
H41B H 0.408215 0.691008 -0.041036 0.064 Uiso 0.25 1 calc R U P C -2
C40B C 0.3960(4) 0.7898(12) 0.0368(10) 0.051(4) Uani 0.25 1 d G U P C -2
H40B H 0.398538 0.824486 -0.017137 0.061 Uiso 0.25 1 calc R U P C -2
C39B C 0.3867(5) 0.8182(10) 0.1299(13) 0.052(4) Uani 0.25 1 d G U P C -2
H39B H 0.382722 0.872423 0.139630 0.062 Uiso 0.25 1 calc R U P C -2
C44B C 0.3830(6) 0.7674(12) 0.2089(10) 0.051(4) Uani 0.25 1 d G U P C -2
H44B H 0.376583 0.786882 0.272499 0.061 Uiso 0.25 1 calc R U P C -2
C42A C 0.3940(7) 0.6601(10) 0.1079(18) 0.067(5) Uani 0.25 1 d G U P D -1
H42A H 0.400106 0.607415 0.092666 0.081 Uiso 0.25 1 calc R U P D -1
C41A C 0.3850(4) 0.7126(12) 0.0331(13) 0.072(5) Uani 0.25 1 d G U P D -1
H41A H 0.385023 0.695728 -0.033411 0.087 Uiso 0.25 1 calc R U P D -1
C40A C 0.3760(4) 0.7897(11) 0.0554(12) 0.078(4) Uani 0.25 1 d G U P D -1
H40A H 0.369870 0.825517 0.004223 0.094 Uiso 0.25 1 calc R U P D -1
C39A C 0.3760(5) 0.8143(11) 0.1527(13) 0.070(5) Uani 0.25 1 d G U P D -1
H39A H 0.369799 0.866995 0.167935 0.084 Uiso 0.25 1 calc R U P D -1
C44A C 0.3849(7) 0.7618(14) 0.2275(11) 0.068(5) Uani 0.25 1 d G U P D -1
H44A H 0.384881 0.778683 0.294014 0.082 Uiso 0.25 1 calc R U P D -1
C43A C 0.3939(8) 0.6847(13) 0.2052(16) 0.065(5) Uani 0.25 1 d G U P D -1
H43A H 0.400035 0.648893 0.256381 0.078 Uiso 0.25 1 calc R U P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As4 Al5 2.4424(7) . ?
As4 Al5 2.4424(7) 7_575 ?
As4 Al4 2.4609(11) . ?
As1 Al1 2.4730(10) 7_575 ?
As1 Al1 2.4730(10) . ?
As1 Al5 2.5759(8) . ?
As1 Al5 2.5759(8) 7_575 ?
As1 Al2 2.4302(11) . ?
As3 Al1 2.4493(6) 7_575 ?
As3 Al1 2.4493(6) . ?
As3 Al5 2.5757(8) . ?
As3 Al4 2.6264(7) . ?
As3 Al3 2.4091(8) . ?
As2 Al1 2.4718(10) . ?
As2 Al1 2.4718(10) 7_575 ?
As2 Al2 2.5455(12) . ?
As2 Al3 2.5621(8) . ?
As2 Al3 2.5621(8) 7_575 ?
Al1 Al1 0.0000(19) 7_575 ?
Al1 Al5 2.8901(11) 7_575 ?
Al1 Al3 2.9135(10) 7_575 ?
Al5 C27 2.468(3) . ?
Al5 C23 2.069(3) . ?
Al4 C17 2.135(4) . ?
Al4 C18 2.345(3) 7_575 ?
Al4 C18 2.345(3) . ?
Al2 C1 2.237(4) . ?
Al2 C3 2.277(3) . ?
Al2 C3 2.277(3) 7_575 ?
Al2 C2 2.224(3) . ?
Al2 C2 2.224(3) 7_575 ?
Al3 C7 2.213(3) . ?
Al3 C11 2.272(3) . ?
Al3 C10 2.335(3) . ?
Al3 C8 2.191(3) . ?
Al3 C9 2.260(3) . ?
C27 C26 1.381(4) . ?
C27 C23 1.463(4) . ?
C27 C32 1.503(4) . ?
C26 C25 1.425(4) . ?
C26 C31 1.494(4) . ?
C7 C12 1.504(4) . ?
C7 C11 1.425(4) . ?
C7 C8 1.417(4) . ?
C17 C18 1.425(4) 7_575 ?
C17 C18 1.425(4) . ?
C17 C20 1.511(6) . ?
C1 C2 1.423(4) 7_575 ?
C1 C2 1.423(4) . ?
C1 C4 1.496(6) . ?
C3 C3 1.406(5) 7_575 ?
C3 C2 1.431(4) . ?
C3 C6 1.500(4) . ?
C2 C5 1.504(4) . ?
C18 C19 1.404(4) . ?
C18 C21 1.503(4) . ?
C23 C24 1.450(4) . ?
C23 C28 1.509(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C24 C25 1.375(4) . ?
C24 C29 1.507(4) . ?
C25 C30 1.500(4) . ?
C19 C19 1.413(6) 7_575 ?
C19 C22 1.501(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 C10 1.428(4) . ?
C11 C16 1.501(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C10 C15 1.496(4) . ?
C10 C9 1.393(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C33 1.360(6) . ?
C38 C37 1.359(6) . ?
C8 C9 1.444(4) . ?
C8 C13 1.505(4) . ?
C9 C14 1.505(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.378(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.356(6) . ?
C36 C37 1.374(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.368(6) . ?
C34 H34 0.9500 . ?
C37 H37 0.9500 . ?
C43B H43B 0.9500 . ?
C43B C42B 1.3900 . ?
C43B C44B 1.3900 . ?
C42B H42B 0.9500 . ?
C42B C41B 1.3900 . ?
C41B H41B 0.9500 . ?
C41B C40B 1.3900 . ?
C40B H40B 0.9500 . ?
C40B C39B 1.3900 . ?
C39B H39B 0.9500 . ?
C39B C44B 1.3900 . ?
C44B H44B 0.9500 . ?
C42A H42A 0.9500 . ?
C42A C41A 1.3900 . ?
C42A C43A 1.3900 . ?
C41A H41A 0.9500 . ?
C41A C40A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C39A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C43A 1.3900 . ?
C43A H43A 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
Al5 As4 Al5 85.79(4) . 7_575 ?
Al5 As4 Al4 86.47(3) . . ?
Al5 As4 Al4 86.47(3) 7_575 . ?
Al1 As1 Al1 0.000(8) 7_575 . ?
Al1 As1 Al5 69.80(2) 7_575 7_575 ?
Al1 As1 Al5 69.80(2) . . ?
Al1 As1 Al5 69.80(2) . 7_575 ?
Al1 As1 Al5 69.80(2) 7_575 . ?
Al5 As1 Al5 80.39(3) . 7_575 ?
Al2 As1 Al1 74.88(3) . . ?
Al2 As1 Al1 74.88(3) . 7_575 ?
Al2 As1 Al5 124.60(2) . 7_575 ?
Al2 As1 Al5 124.60(2) . . ?
Al1 As3 Al1 0.00(6) 7_575 . ?
Al1 As3 Al5 70.17(3) 7_575 . ?
Al1 As3 Al5 70.17(3) . . ?
Al1 As3 Al4 71.43(3) . . ?
Al1 As3 Al4 71.43(3) 7_575 . ?
Al5 As3 Al4 80.43(3) . . ?
Al3 As3 Al1 73.69(3) . . ?
Al3 As3 Al1 73.69(3) . 7_575 ?
Al3 As3 Al5 121.00(3) . . ?
Al3 As3 Al4 128.29(3) . . ?
Al1 As2 Al1 0.0 7_575 . ?
Al1 As2 Al2 72.89(3) 7_575 . ?
Al1 As2 Al2 72.89(3) . . ?
Al1 As2 Al3 70.70(2) . . ?
Al1 As2 Al3 70.70(2) 7_575 . ?
Al1 As2 Al3 70.71(2) . 7_575 ?
Al1 As2 Al3 70.71(2) 7_575 7_575 ?
Al2 As2 Al3 108.10(2) . . ?
Al2 As2 Al3 108.10(2) . 7_575 ?
Al3 As2 Al3 114.67(4) 7_575 . ?
As1 Al1 Al5 56.77(2) . 7_575 ?
As1 Al1 Al3 121.27(3) . 7_575 ?
As3 Al1 As1 110.92(3) 7_575 . ?
As3 Al1 As1 110.91(3) . . ?
As3 Al1 As3 111.13(4) . 7_575 ?
As3 Al1 As2 108.56(3) . . ?
As3 Al1 As2 108.56(3) 7_575 . ?
As3 Al1 Al5 56.97(2) 7_575 7_575 ?
As3 Al1 Al5 113.81(4) . 7_575 ?
As3 Al1 Al3 52.524(19) 7_575 7_575 ?
As3 Al1 Al3 127.78(4) . 7_575 ?
As2 Al1 As1 106.60(4) . . ?
As2 Al1 Al5 137.61(3) . 7_575 ?
As2 Al1 Al3 56.10(2) . 7_575 ?
Al1 Al1 As1 0(2) 7_575 . ?
Al1 Al1 As3 0(10) 7_575 7_575 ?
Al1 Al1 As3 0(10) 7_575 . ?
Al1 Al1 As2 0(10) 7_575 . ?
Al1 Al1 Al5 0(10) 7_575 7_575 ?
Al1 Al1 Al3 0(10) 7_575 7_575 ?
Al5 Al1 Al3 96.78(2) 7_575 7_575 ?
As4 Al5 As1 96.03(3) . . ?
As4 Al5 As3 96.95(3) . . ?
As4 Al5 C27 111.63(7) . . ?
As3 Al5 As1 103.82(3) . . ?
C27 Al5 As1 96.59(7) . . ?
C27 Al5 As3 142.77(7) . . ?
C23 Al5 As4 133.19(8) . . ?
C23 Al5 As1 116.03(8) . . ?
C23 Al5 As3 106.50(8) . . ?
C23 Al5 C27 36.29(10) . . ?
As4 Al4 As3 95.18(3) . 7_575 ?
As4 Al4 As3 95.18(3) . . ?
As3 Al4 As3 100.56(3) 7_575 . ?
C17 Al4 As4 145.42(11) . . ?
C17 Al4 As3 106.54(7) . 7_575 ?
C17 Al4 As3 106.54(7) . . ?
C17 Al4 C18 36.73(9) . . ?
C17 Al4 C18 36.73(9) . 7_575 ?
C18 Al4 As4 117.71(8) . . ?
C18 Al4 As4 117.71(8) 7_575 . ?
C18 Al4 As3 143.25(8) 7_575 7_575 ?
C18 Al4 As3 92.75(7) . 7_575 ?
C18 Al4 As3 143.25(8) . . ?
C18 Al4 As3 92.75(7) 7_575 . ?
C18 Al4 C18 58.64(14) . 7_575 ?
As1 Al2 As2 105.63(4) . . ?
C1 Al2 As1 158.49(12) . . ?
C1 Al2 As2 95.89(11) . . ?
C1 Al2 C3 61.55(12) . 7_575 ?
C1 Al2 C3 61.55(12) . . ?
C3 Al2 As1 98.12(8) . . ?
C3 Al2 As1 98.12(8) 7_575 . ?
C3 Al2 As2 150.21(8) 7_575 . ?
C3 Al2 As2 150.20(8) . . ?
C3 Al2 C3 35.95(14) . 7_575 ?
C2 Al2 As1 128.72(9) . . ?
C2 Al2 As1 128.72(9) 7_575 . ?
C2 Al2 As2 113.28(9) . . ?
C2 Al2 As2 113.28(9) 7_575 . ?
C2 Al2 C1 37.20(9) . . ?
C2 Al2 C1 37.20(9) 7_575 . ?
C2 Al2 C3 61.33(10) 7_575 . ?
C2 Al2 C3 37.04(10) . . ?
C2 Al2 C3 61.33(10) . 7_575 ?
C2 Al2 C3 37.04(10) 7_575 7_575 ?
C2 Al2 C2 62.11(14) . 7_575 ?
As3 Al3 As2 106.93(3) . . ?
C7 Al3 As3 152.93(9) . . ?
C7 Al3 As2 96.66(8) . . ?
C7 Al3 C11 37.02(10) . . ?
C7 Al3 C10 60.88(10) . . ?
C7 Al3 C9 62.01(11) . . ?
C11 Al3 As3 116.26(8) . . ?
C11 Al3 As2 123.08(8) . . ?
C11 Al3 C10 36.08(11) . . ?
C10 Al3 As3 94.28(7) . . ?
C10 Al3 As2 157.28(8) . . ?
C8 Al3 As3 141.02(9) . . ?
C8 Al3 As2 103.99(8) . . ?
C8 Al3 C7 37.54(12) . . ?
C8 Al3 C11 61.97(12) . . ?
C8 Al3 C10 61.03(11) . . ?
C8 Al3 C9 37.81(10) . . ?
C9 Al3 As3 104.69(8) . . ?
C9 Al3 As2 139.31(9) . . ?
C9 Al3 C11 60.59(12) . . ?
C9 Al3 C10 35.24(12) . . ?
C26 C27 Al5 97.11(17) . . ?
C26 C27 C23 107.8(2) . . ?
C26 C27 C32 126.8(3) . . ?
C23 C27 Al5 56.82(13) . . ?
C23 C27 C32 125.2(3) . . ?
C32 C27 Al5 114.40(18) . . ?
C27 C26 C25 109.0(2) . . ?
C27 C26 C31 126.5(3) . . ?
C25 C26 C31 124.5(3) . . ?
C12 C7 Al3 124.39(19) . . ?
C11 C7 Al3 73.75(15) . . ?
C11 C7 C12 126.6(3) . . ?
C8 C7 Al3 70.37(15) . . ?
C8 C7 C12 125.4(3) . . ?
C8 C7 C11 107.9(3) . . ?
C18 C17 Al4 79.66(19) . . ?
C18 C17 Al4 79.66(19) 7_575 . ?
C18 C17 C18 107.3(3) 7_575 . ?
C18 C17 C20 125.76(17) 7_575 . ?
C18 C17 C20 125.76(17) . . ?
C20 C17 Al4 117.2(3) . . ?
C2 C1 Al2 70.92(17) 7_575 . ?
C2 C1 Al2 70.92(17) . . ?
C2 C1 C2 107.5(4) 7_575 . ?
C2 C1 C4 126.21(18) 7_575 . ?
C2 C1 C4 126.21(18) . . ?
C4 C1 Al2 126.1(3) . . ?
C3 C3 Al2 72.03(7) 7_575 . ?
C3 C3 C2 108.11(16) 7_575 . ?
C3 C3 C6 126.49(17) 7_575 . ?
C2 C3 Al2 69.47(15) . . ?
C2 C3 C6 125.4(3) . . ?
C6 C3 Al2 125.29(19) . . ?
C1 C2 Al2 71.89(17) . . ?
C1 C2 C3 108.1(3) . . ?
C1 C2 C5 126.1(3) . . ?
C3 C2 Al2 73.49(15) . . ?
C3 C2 C5 125.4(3) . . ?
C5 C2 Al2 126.1(2) . . ?
C17 C18 Al4 63.62(18) . . ?
C17 C18 C21 125.0(3) . . ?
C19 C18 Al4 83.83(15) . . ?
C19 C18 C17 108.0(3) . . ?
C19 C18 C21 126.7(3) . . ?
C21 C18 Al4 122.07(19) . . ?
C27 C23 Al5 86.89(16) . . ?
C27 C23 C28 124.7(3) . . ?
C24 C23 Al5 92.49(16) . . ?
C24 C23 C27 105.6(2) . . ?
C24 C23 C28 123.7(3) . . ?
C28 C23 Al5 112.08(18) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C23 C24 C29 124.2(3) . . ?
C25 C24 C23 108.5(2) . . ?
C25 C24 C29 127.2(3) . . ?
C26 C25 C30 123.8(3) . . ?
C24 C25 C26 108.9(2) . . ?
C24 C25 C30 127.2(3) . . ?
C18 C19 C19 108.33(17) . 7_575 ?
C18 C19 C22 127.2(3) . . ?
C19 C19 C22 124.39(19) 7_575 . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C11 Al3 69.24(16) . . ?
C7 C11 C10 107.9(3) . . ?
C7 C11 C16 125.6(3) . . ?
C10 C11 Al3 74.38(17) . . ?
C10 C11 C16 126.4(3) . . ?
C16 C11 Al3 123.9(2) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C10 Al3 69.54(15) . . ?
C11 C10 C15 126.7(3) . . ?
C15 C10 Al3 124.21(18) . . ?
C9 C10 Al3 69.42(16) . . ?
C9 C10 C11 108.3(3) . . ?
C9 C10 C15 125.0(3) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C33 120.1(4) . . ?
C7 C8 Al3 72.09(16) . . ?
C7 C8 C9 107.3(3) . . ?
C7 C8 C13 126.8(3) . . ?
C9 C8 Al3 73.71(16) . . ?
C9 C8 C13 125.6(3) . . ?
C13 C8 Al3 124.1(2) . . ?
C10 C9 Al3 75.34(17) . . ?
C10 C9 C8 108.4(3) . . ?
C10 C9 C14 126.5(3) . . ?
C8 C9 Al3 68.48(15) . . ?
C8 C9 C14 125.1(3) . . ?
C14 C9 Al3 122.8(2) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C38 C33 H33 120.5 . . ?
C38 C33 C34 119.0(4) . . ?
C34 C33 H33 120.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(4) . . ?
C37 C36 H36 120.0 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C36 C35 H35 120.4 . . ?
C36 C35 C34 119.1(4) . . ?
C34 C35 H35 120.4 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34 119.5 . . ?
C38 C37 C36 120.6(4) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C42B C43B H43B 120.0 . . ?
C42B C43B C44B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B C43B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C44B C39B C40B 120.0 . . ?
C44B C39B H39B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C39B C44B C43B 120.0 . . ?
C39B C44B H44B 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C44A C39A C40A 120.0 . . ?
C44A C39A H39A 120.0 . . ?
C39A C44A H44A 120.0 . . ?
C39A C44A C43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?

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
Al5 C27 C26 C25 61.1(2) . . . . ?
Al5 C27 C26 C31 -116.5(3) . . . . ?
Al5 C27 C23 C24 -91.71(18) . . . . ?
Al5 C27 C23 C28 114.8(3) . . . . ?
Al5 C23 C24 C25 -83.3(2) . . . . ?
Al5 C23 C24 C29 98.6(2) . . . . ?
Al4 C17 C18 C19 -73.31(19) . . . . ?
Al4 C17 C18 C21 112.1(3) . . . . ?
Al4 C18 C19 C19 -61.12(9) . . . 7_575 ?
Al4 C18 C19 C22 114.9(3) . . . . ?
Al2 C1 C2 C3 -65.07(19) . . . . ?
Al2 C1 C2 C5 121.9(3) . . . . ?
Al2 C3 C2 C1 64.0(2) . . . . ?
Al2 C3 C2 C5 -122.9(3) . . . . ?
Al3 C7 C11 C10 64.84(18) . . . . ?
Al3 C7 C11 C16 -117.6(3) . . . . ?
Al3 C7 C8 C9 -65.81(18) . . . . ?
Al3 C7 C8 C13 119.6(3) . . . . ?
Al3 C11 C10 C15 -118.1(3) . . . . ?
Al3 C11 C10 C9 58.78(19) . . . . ?
Al3 C10 C9 C8 60.85(18) . . . . ?
Al3 C10 C9 C14 -120.3(3) . . . . ?
Al3 C8 C9 C10 -65.3(2) . . . . ?
Al3 C8 C9 C14 115.8(3) . . . . ?
C27 C26 C25 C24 -1.2(3) . . . . ?
C27 C26 C25 C30 -178.3(2) . . . . ?
C27 C23 C24 C25 4.1(3) . . . . ?
C27 C23 C24 C29 -174.0(2) . . . . ?
C26 C27 C23 Al5 86.89(19) . . . . ?
C26 C27 C23 C24 -4.8(3) . . . . ?
C26 C27 C23 C28 -158.3(2) . . . . ?
C7 C11 C10 Al3 -61.49(18) . . . . ?
C7 C11 C10 C15 -179.6(3) . . . . ?
C7 C11 C10 C9 -2.7(3) . . . . ?
C7 C8 C9 Al3 64.73(18) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C7 C8 C9 C14 -179.4(3) . . . . ?
C17 C18 C19 C19 -1.5(2) . . . 7_575 ?
C17 C18 C19 C22 174.6(3) . . . . ?
C3 C3 C2 Al2 -62.02(7) 7_575 . . . ?
C3 C3 C2 C1 2.0(2) 7_575 . . . ?
C3 C3 C2 C5 175.1(2) 7_575 . . . ?
C2 C1 C2 Al2 61.8(2) 7_575 . . . ?
C2 C1 C2 C3 -3.2(4) 7_575 . . . ?
C2 C1 C2 C5 -176.2(2) 7_575 . . . ?
C18 C17 C18 Al4 75.6(2) 7_575 . . . ?
C18 C17 C18 C19 2.3(4) 7_575 . . . ?
C18 C17 C18 C21 -172.28(19) 7_575 . . . ?
C23 C27 C26 C25 3.8(3) . . . . ?
C23 C27 C26 C31 -173.9(2) . . . . ?
C23 C24 C25 C26 -2.0(3) . . . . ?
C23 C24 C25 C30 175.1(2) . . . . ?
C4 C1 C2 Al2 -121.3(4) . . . . ?
C4 C1 C2 C3 173.6(3) . . . . ?
C4 C1 C2 C5 0.6(5) . . . . ?
C32 C27 C26 C25 -171.1(2) . . . . ?
C32 C27 C26 C31 11.3(4) . . . . ?
C32 C27 C23 Al5 -98.2(2) . . . . ?
C32 C27 C23 C24 170.1(2) . . . . ?
C32 C27 C23 C28 16.7(4) . . . . ?
C12 C7 C11 Al3 121.1(3) . . . . ?
C12 C7 C11 C10 -174.1(3) . . . . ?
C12 C7 C11 C16 3.5(4) . . . . ?
C12 C7 C8 Al3 -118.8(3) . . . . ?
C12 C7 C8 C9 175.4(3) . . . . ?
C12 C7 C8 C13 0.8(4) . . . . ?
C21 C18 C19 C19 173.0(2) . . . 7_575 ?
C21 C18 C19 C22 -10.9(4) . . . . ?
C11 C7 C8 Al3 64.67(18) . . . . ?
C11 C7 C8 C9 -1.1(3) . . . . ?
C11 C7 C8 C13 -175.7(3) . . . . ?
C11 C10 C9 Al3 -58.85(19) . . . . ?
C11 C10 C9 C8 2.0(3) . . . . ?
C11 C10 C9 C14 -179.1(3) . . . . ?
C6 C3 C2 Al2 119.4(3) . . . . ?
C6 C3 C2 C1 -176.6(3) . . . . ?
C6 C3 C2 C5 -3.5(4) . . . . ?
C31 C26 C25 C24 176.6(2) . . . . ?
C31 C26 C25 C30 -0.6(4) . . . . ?
C15 C10 C9 Al3 118.1(3) . . . . ?
C15 C10 C9 C8 178.9(2) . . . . ?
C15 C10 C9 C14 -2.2(4) . . . . ?
C38 C33 C34 C35 0.000(0) . . . . ?
C8 C7 C11 Al3 -62.47(18) . . . . ?
C8 C7 C11 C10 2.4(3) . . . . ?
C8 C7 C11 C16 179.9(3) . . . . ?
C28 C23 C24 C25 157.9(2) . . . . ?
C28 C23 C24 C29 -20.2(4) . . . . ?
C29 C24 C25 C26 176.1(2) . . . . ?
C29 C24 C25 C30 -6.9(4) . . . . ?
C33 C38 C37 C36 0.000(0) . . . . ?
C16 C11 C10 Al3 121.0(3) . . . . ?
C16 C11 C10 C15 2.9(4) . . . . ?
C16 C11 C10 C9 179.7(3) . . . . ?
C36 C35 C34 C33 0.000(0) . . . . ?
C20 C17 C18 Al4 -116.2(4) . . . . ?
C20 C17 C18 C19 170.5(3) . . . . ?
C20 C17 C18 C21 -4.1(5) . . . . ?
C13 C8 C9 Al3 -120.6(3) . . . . ?
C13 C8 C9 C10 174.1(3) . . . . ?
C13 C8 C9 C14 -4.8(4) . . . . ?
C35 C36 C37 C38 0.000(1) . . . . ?
C37 C38 C33 C34 0.000(0) . . . . ?
C37 C36 C35 C34 0.000(1) . . . . ?
C43B C42B C41B C40B 0.0 . . . . ?
C42B C43B C44B C39B 0.0 . . . . ?
C42B C41B C40B C39B 0.0 . . . . ?
C41B C40B C39B C44B 0.0 . . . . ?
C40B C39B C44B C43B 0.0 . . . . ?
C44B C43B C42B C41B 0.0 . . . . ?
C42A C41A C40A C39A 0.0 . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C41A C40A C39A C44A 0.0 . . . . ?
C40A C39A C44A C43A 0.0 . . . . ?
C39A C44A C43A C42A 0.0 . . . . ?
C43A C42A C41A C40A 0.0 . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_olex2_submission_special_instructions 'No special instructions were received'
