# 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_mrc2029
_database_code_depnum_ccdc_archive 'CCDC 2084888'
loop_
_audit_author_name
_audit_author_address
'Daniel Sheldon'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-05-20 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H82 Al2 N4 S2'
_chemical_formula_sum            'C58 H82 Al2 N4 S2'
_chemical_formula_weight         953.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C58 H68 N4 Al2 S2'
_chemical_oxdiff_usercomment     DJ
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.3453(5)
_cell_length_b                   14.7350(3)
_cell_length_c                   16.3947(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.3187(18)
_cell_angle_gamma                90
_cell_volume                     5398.01(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3971
_cell_measurement_temperature    173.10(14)
_cell_measurement_theta_max      73.0690
_cell_measurement_theta_min      3.5880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -5 -9 0.1096
14 1 0 0.0756
12 4 4 0.0799
-11 2 6 0.1055
-14 -1 2 0.0784
1 -6 -9 0.1073
1 7 -8 0.1099
-1 -7 8 0.1099
-1 7 7 0.1079
11 -5 4 0.1099
-11 5 -4 0.1099

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: C6D6'
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.174
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.0071 -4.9813 -9.0007 -0.3570 -0.1272 0.9584
13.9976 0.9954 0.0063 0.9110 0.3338 0.0445
12.0016 3.9869 4.0049 0.8696 0.2165 -0.4470
-10.9930 1.9925 5.9943 -0.6670 -0.2125 -0.6641
-13.9961 -0.9978 1.9935 -0.9353 -0.2429 -0.2068
0.9918 -5.9811 -8.9983 -0.0909 0.1006 1.0435
0.9949 6.9999 -7.9991 0.4651 -0.8942 0.2990
-0.9949 -6.9999 7.9991 -0.4651 0.8942 -0.2990
-0.9932 6.9822 6.9985 0.1589 -0.2715 -0.9322
11.0001 -5.0006 4.0049 0.4143 0.9071 0.0055
-11.0001 5.0006 -4.0049 -0.4143 -0.9071 -0.0055

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8773
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.438
_diffrn_reflns_theta_min         3.593
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.10(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00 113.00   1.00   10.63    --   42.23  38.00   0.00   82
  2  ω     77.00 164.00   1.00   42.33    --  105.13  77.00  30.00   87
  3  ω     82.00 170.00   1.00   42.33    --  105.13  61.00  90.00   88
  4  ω     41.00 122.00   1.00   42.33    --  105.13 -61.00   0.00   81
  5  ω     39.00 133.00   1.00   42.33    --  105.13 -61.00-120.00   94
  6  ω    -11.00  75.00   1.00   10.63    --   42.23 -99.00-150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0619778000
_diffrn_orient_matrix_UB_12      0.0437532000
_diffrn_orient_matrix_UB_13      -0.0121480000
_diffrn_orient_matrix_UB_21      0.0295280000
_diffrn_orient_matrix_UB_22      -0.0801311000
_diffrn_orient_matrix_UB_23      0.0453363000
_diffrn_orient_matrix_UB_31      0.0068466000
_diffrn_orient_matrix_UB_32      -0.0511042000
_diffrn_orient_matrix_UB_33      -0.0812481000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4243
_reflns_number_total             5181
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0967P)²+6.4619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1734
_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.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C27(H27), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C10(H10), C9(H9), C20(H20), C23(H23), C21(H21)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C25(H25A,H25B,H25C), C5(H5A,H5B,H5C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C14(H14A,H14B,
 H14C), C13(H13A,H13B,H13C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Al1 Al 0.29749(3) 0.18193(4) -0.00136(4) 0.02250(19) Uani 1 1 d . . . . .
S2 S 0.27649(3) 0.28948(4) 0.08830(4) 0.03310(19) Uani 1 1 d . . . . .
N2 N 0.37806(9) 0.18199(13) -0.04548(12) 0.0256(4) Uani 1 1 d . . . . .
N1 N 0.30339(9) 0.05885(13) 0.03975(12) 0.0253(4) Uani 1 1 d . . . . .
C6 C 0.41096(10) 0.26478(16) -0.06193(15) 0.0265(5) Uani 1 1 d . . . . .
C7 C 0.41005(12) 0.30175(18) -0.14087(16) 0.0324(6) Uani 1 1 d . . . . .
C11 C 0.44816(11) 0.30012(17) -0.00017(16) 0.0300(5) Uani 1 1 d . . . . .
C1 C 0.40763(11) 0.10592(17) -0.06429(15) 0.0287(5) Uani 1 1 d . . . . .
C3 C 0.34175(11) -0.00221(16) 0.00948(15) 0.0280(5) Uani 1 1 d . . . . .
C2 C 0.38714(12) 0.01926(16) -0.04499(16) 0.0303(5) Uani 1 1 d . . . . .
H2 H 0.405662 -0.029094 -0.071151 0.036 Uiso 1 1 calc R U . . .
C4 C 0.33976(13) -0.10125(18) 0.03463(19) 0.0388(6) Uani 1 1 d . . . . .
H4A H 0.331342 -0.105409 0.091865 0.058 Uiso 1 1 calc R U . . .
H4B H 0.377709 -0.129116 0.023692 0.058 Uiso 1 1 calc R U . . .
H4C H 0.308962 -0.131882 0.004250 0.058 Uiso 1 1 calc R U . . .
C22 C 0.28847(13) 0.03776(19) 0.18646(16) 0.0369(6) Uani 1 1 d . . . . .
C18 C 0.26703(12) 0.02499(16) 0.10665(15) 0.0289(5) Uani 1 1 d . . . . .
C12 C 0.45121(13) 0.2588(2) 0.08508(18) 0.0388(6) Uani 1 1 d . . . . .
H12 H 0.417873 0.215949 0.089973 0.047 Uiso 1 1 calc R U . . .
C8 C 0.44669(14) 0.37663(18) -0.15563(17) 0.0380(6) Uani 1 1 d . . . . .
H8 H 0.445450 0.404238 -0.206621 0.046 Uiso 1 1 calc R U . . .
C19 C 0.21602(12) -0.02833(16) 0.08915(17) 0.0325(6) Uani 1 1 d . . . . .
C10 C 0.48564(12) 0.37230(18) -0.01974(18) 0.0365(6) Uani 1 1 d . . . . .
H10 H 0.511750 0.395010 0.019631 0.044 Uiso 1 1 calc R U . . .
C25 C 0.13948(15) 0.0050(2) -0.0176(2) 0.0493(8) Uani 1 1 d . . . . .
H25A H 0.107697 -0.011609 0.018579 0.074 Uiso 1 1 calc R U . . .
H25B H 0.127716 -0.007846 -0.072852 0.074 Uiso 1 1 calc R U . . .
H25C H 0.147773 0.068624 -0.012100 0.074 Uiso 1 1 calc R U . . .
C15 C 0.37409(13) 0.2602(2) -0.21064(17) 0.0410(7) Uani 1 1 d . . . . .
H15 H 0.355210 0.204487 -0.190716 0.049 Uiso 1 1 calc R U . . .
C5 C 0.46828(13) 0.10886(19) -0.10475(19) 0.0403(7) Uani 1 1 d . . . . .
H5A H 0.463224 0.119897 -0.162081 0.060 Uiso 1 1 calc R U . . .
H5B H 0.488297 0.051866 -0.096800 0.060 Uiso 1 1 calc R U . . .
H5C H 0.491804 0.156671 -0.081034 0.060 Uiso 1 1 calc R U . . .
C9 C 0.48475(14) 0.41078(18) -0.09648(19) 0.0411(7) Uani 1 1 d . . . . .
H9 H 0.509676 0.459515 -0.108322 0.049 Uiso 1 1 calc R U . . .
C20 C 0.18625(15) -0.0673(2) 0.1554(2) 0.0454(7) Uani 1 1 d . . . . .
H20 H 0.151379 -0.100327 0.146295 0.054 Uiso 1 1 calc R U . . .
C16 C 0.32633(19) 0.3226(3) -0.2386(2) 0.0661(11) Uani 1 1 d . . . . .
H16A H 0.301779 0.339299 -0.193136 0.099 Uiso 1 1 calc R U . . .
H16B H 0.302173 0.292882 -0.279172 0.099 Uiso 1 1 calc R U . . .
H16C H 0.344050 0.376058 -0.261609 0.099 Uiso 1 1 calc R U . . .
C23 C 0.25820(17) -0.0067(2) 0.24956(19) 0.0508(8) Uani 1 1 d . . . . .
H23 H 0.272478 -0.001639 0.302757 0.061 Uiso 1 1 calc R U . . .
C27 C 0.34462(15) 0.0927(2) 0.20538(17) 0.0447(7) Uani 1 1 d . . . . .
H27 H 0.352777 0.130713 0.157653 0.054 Uiso 1 1 calc R U . . .
C24 C 0.19473(12) -0.04860(18) 0.00343(18) 0.0355(6) Uani 1 1 d . . . . .
H24 H 0.226460 -0.030720 -0.034338 0.043 Uiso 1 1 calc R U . . .
C21 C 0.20775(17) -0.0576(2) 0.2343(2) 0.0573(9) Uani 1 1 d . . . . .
H21 H 0.187985 -0.085653 0.277223 0.069 Uiso 1 1 calc R U . . .
C17 C 0.41400(17) 0.2355(3) -0.2835(2) 0.0553(9) Uani 1 1 d . . . . .
H17A H 0.429116 0.289966 -0.308027 0.083 Uiso 1 1 calc R U . . .
H17B H 0.390912 0.202251 -0.323057 0.083 Uiso 1 1 calc R U . . .
H17C H 0.446858 0.198753 -0.265020 0.083 Uiso 1 1 calc R U . . .
C26 C 0.18160(18) -0.1498(2) -0.0099(3) 0.0569(9) Uani 1 1 d . . . . .
H26A H 0.213696 -0.185355 0.012618 0.085 Uiso 1 1 calc R U . . .
H26B H 0.178066 -0.161849 -0.067269 0.085 Uiso 1 1 calc R U . . .
H26C H 0.144844 -0.165557 0.016634 0.085 Uiso 1 1 calc R U . . .
C29 C 0.33738(19) 0.1561(3) 0.2784(2) 0.0578(9) Uani 1 1 d . . . . .
H29A H 0.304191 0.196176 0.268898 0.087 Uiso 1 1 calc R U . . .
H29B H 0.373250 0.191133 0.285654 0.087 Uiso 1 1 calc R U . . .
H29C H 0.330157 0.120865 0.326621 0.087 Uiso 1 1 calc R U . . .
C14 C 0.4443(2) 0.3293(3) 0.1517(2) 0.0636(10) Uani 1 1 d . . . . .
H14A H 0.477552 0.370543 0.150217 0.095 Uiso 1 1 calc R U . . .
H14B H 0.443190 0.299766 0.203841 0.095 Uiso 1 1 calc R U . . .
H14C H 0.407762 0.362391 0.143209 0.095 Uiso 1 1 calc R U . . .
C13 C 0.5085(2) 0.2062(3) 0.0982(3) 0.0818(14) Uani 1 1 d . . . . .
H13A H 0.510819 0.157937 0.058998 0.123 Uiso 1 1 calc R U . . .
H13B H 0.508996 0.181200 0.152258 0.123 Uiso 1 1 calc R U . . .
H13C H 0.542126 0.246061 0.091631 0.123 Uiso 1 1 calc R U . . .
C28 C 0.39833(18) 0.0307(3) 0.2175(3) 0.0687(11) Uani 1 1 d . . . . .
H28A H 0.391793 -0.007494 0.264069 0.103 Uiso 1 1 calc R U . . .
H28B H 0.433559 0.066783 0.226353 0.103 Uiso 1 1 calc R U . . .
H28C H 0.403533 -0.006233 0.169893 0.103 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 Al1 2.9207(14) 7 ?
Al1 S2 2.2136(9) . ?
Al1 S2 2.2170(10) 7 ?
Al1 N2 1.944(2) . ?
Al1 N1 1.939(2) . ?
N2 C6 1.450(3) . ?
N2 C1 1.338(3) . ?
N1 C3 1.340(3) . ?
N1 C18 1.457(3) . ?
C6 C7 1.404(4) . ?
C6 C11 1.406(4) . ?
C7 C8 1.396(4) . ?
C7 C15 1.523(4) . ?
C11 C12 1.526(4) . ?
C11 C10 1.392(4) . ?
C1 C2 1.393(3) . ?
C1 C5 1.513(3) . ?
C3 C2 1.391(3) . ?
C3 C4 1.517(3) . ?
C2 H2 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C22 C18 1.404(4) . ?
C22 C23 1.401(4) . ?
C22 C27 1.524(4) . ?
C18 C19 1.413(4) . ?
C12 H12 0.9800 . ?
C12 C14 1.516(5) . ?
C12 C13 1.511(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(4) . ?
C19 C20 1.400(4) . ?
C19 C24 1.511(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.380(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C24 1.504(4) . ?
C15 H15 0.9800 . ?
C15 C16 1.479(5) . ?
C15 C17 1.539(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C9 H9 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.384(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C21 1.376(5) . ?
C27 H27 0.9800 . ?
C27 C29 1.528(5) . ?
C27 C28 1.520(5) . ?
C24 H24 0.9800 . ?
C24 C26 1.536(4) . ?
C21 H21 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
S2 Al1 Al1 48.71(3) 7 7 ?
S2 Al1 Al1 48.81(3) . 7 ?
S2 Al1 S2 97.52(3) . 7 ?
N2 Al1 Al1 132.83(7) . 7 ?
N2 Al1 S2 116.71(7) . 7 ?
N2 Al1 S2 116.55(7) . . ?
N1 Al1 Al1 133.25(7) . 7 ?
N1 Al1 S2 116.76(7) . 7 ?
N1 Al1 S2 116.94(7) . . ?
N1 Al1 N2 93.92(9) . . ?
Al1 S2 Al1 82.48(3) . 7 ?
C6 N2 Al1 122.75(15) . . ?
C1 N2 Al1 123.02(16) . . ?
C1 N2 C6 114.22(19) . . ?
C3 N1 Al1 122.80(16) . . ?
C3 N1 C18 114.19(19) . . ?
C18 N1 Al1 123.01(16) . . ?
C7 C6 N2 119.5(2) . . ?
C7 C6 C11 121.7(2) . . ?
C11 C6 N2 118.4(2) . . ?
C6 C7 C15 122.8(2) . . ?
C8 C7 C6 117.4(3) . . ?
C8 C7 C15 119.7(2) . . ?
C6 C11 C12 122.3(2) . . ?
C10 C11 C6 118.1(2) . . ?
C10 C11 C12 119.5(2) . . ?
N2 C1 C2 123.5(2) . . ?
N2 C1 C5 121.5(2) . . ?
C2 C1 C5 115.0(2) . . ?
N1 C3 C2 123.7(2) . . ?
N1 C3 C4 121.7(2) . . ?
C2 C3 C4 114.6(2) . . ?
C1 C2 H2 116.7 . . ?
C3 C2 C1 126.6(2) . . ?
C3 C2 H2 116.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C18 C22 C27 122.5(2) . . ?
C23 C22 C18 117.5(3) . . ?
C23 C22 C27 119.9(3) . . ?
C22 C18 N1 117.8(2) . . ?
C22 C18 C19 122.3(2) . . ?
C19 C18 N1 119.4(2) . . ?
C11 C12 H12 107.6 . . ?
C14 C12 C11 112.4(3) . . ?
C14 C12 H12 107.6 . . ?
C13 C12 C11 111.6(3) . . ?
C13 C12 H12 107.6 . . ?
C13 C12 C14 109.8(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
C18 C19 C24 123.3(2) . . ?
C20 C19 C18 117.2(3) . . ?
C20 C19 C24 119.5(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C7 C15 H15 108.2 . . ?
C7 C15 C17 111.9(2) . . ?
C16 C15 C7 111.1(3) . . ?
C16 C15 H15 108.2 . . ?
C16 C15 C17 109.1(3) . . ?
C17 C15 H15 108.2 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.1 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C23 H23 119.4 . . ?
C21 C23 C22 121.3(3) . . ?
C21 C23 H23 119.4 . . ?
C22 C27 H27 107.3 . . ?
C22 C27 C29 113.2(3) . . ?
C29 C27 H27 107.3 . . ?
C28 C27 C22 110.8(3) . . ?
C28 C27 H27 107.3 . . ?
C28 C27 C29 110.6(3) . . ?
C19 C24 H24 108.0 . . ?
C19 C24 C26 112.5(3) . . ?
C25 C24 C19 111.3(2) . . ?
C25 C24 H24 108.0 . . ?
C25 C24 C26 108.7(3) . . ?
C26 C24 H24 108.0 . . ?
C20 C21 H21 119.8 . . ?
C23 C21 C20 120.4(3) . . ?
C23 C21 H21 119.8 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 N2 C6 C7 -95.3(2) . . . . ?
Al1 N2 C6 C11 91.5(2) . . . . ?
Al1 N2 C1 C2 -8.3(4) . . . . ?
Al1 N2 C1 C5 175.0(2) . . . . ?
Al1 N1 C3 C2 10.2(4) . . . . ?
Al1 N1 C3 C4 -171.6(2) . . . . ?
Al1 N1 C18 C22 -87.4(3) . . . . ?
Al1 N1 C18 C19 100.2(2) . . . . ?
N2 C6 C7 C8 -174.3(2) . . . . ?
N2 C6 C7 C15 2.0(4) . . . . ?
N2 C6 C11 C12 -4.9(3) . . . . ?
N2 C6 C11 C10 171.5(2) . . . . ?
N2 C1 C2 C3 -14.4(4) . . . . ?
N1 C3 C2 C1 13.3(4) . . . . ?
N1 C18 C19 C20 173.3(2) . . . . ?
N1 C18 C19 C24 -3.4(4) . . . . ?
C6 N2 C1 C2 172.5(2) . . . . ?
C6 N2 C1 C5 -4.1(4) . . . . ?
C6 C7 C8 C9 3.1(4) . . . . ?
C6 C7 C15 C16 115.6(3) . . . . ?
C6 C7 C15 C17 -122.3(3) . . . . ?
C6 C11 C12 C14 -130.4(3) . . . . ?
C6 C11 C12 C13 105.7(4) . . . . ?
C6 C11 C10 C9 2.6(4) . . . . ?
C7 C6 C11 C12 -177.9(2) . . . . ?
C7 C6 C11 C10 -1.4(4) . . . . ?
C7 C8 C9 C10 -2.1(4) . . . . ?
C11 C6 C7 C8 -1.4(4) . . . . ?
C11 C6 C7 C15 174.9(2) . . . . ?
C11 C10 C9 C8 -0.9(4) . . . . ?
C1 N2 C6 C7 83.8(3) . . . . ?
C1 N2 C6 C11 -89.3(3) . . . . ?
C3 N1 C18 C22 92.0(3) . . . . ?
C3 N1 C18 C19 -80.4(3) . . . . ?
C4 C3 C2 C1 -165.0(3) . . . . ?
C22 C18 C19 C20 1.3(4) . . . . ?
C22 C18 C19 C24 -175.4(2) . . . . ?
C22 C23 C21 C20 1.1(5) . . . . ?
C18 N1 C3 C2 -169.2(2) . . . . ?
C18 N1 C3 C4 9.0(3) . . . . ?
C18 C22 C23 C21 -2.9(5) . . . . ?
C18 C22 C27 C29 136.7(3) . . . . ?
C18 C22 C27 C28 -98.4(3) . . . . ?
C18 C19 C20 C21 -3.1(4) . . . . ?
C18 C19 C24 C25 -106.1(3) . . . . ?
C18 C19 C24 C26 131.6(3) . . . . ?
C12 C11 C10 C9 179.2(3) . . . . ?
C8 C7 C15 C16 -68.3(4) . . . . ?
C8 C7 C15 C17 53.9(4) . . . . ?
C19 C20 C21 C23 2.0(5) . . . . ?
C10 C11 C12 C14 53.2(4) . . . . ?
C10 C11 C12 C13 -70.7(4) . . . . ?
C15 C7 C8 C9 -173.2(3) . . . . ?
C5 C1 C2 C3 162.5(3) . . . . ?
C20 C19 C24 C25 77.3(3) . . . . ?
C20 C19 C24 C26 -45.1(4) . . . . ?
C23 C22 C18 N1 -170.5(3) . . . . ?
C23 C22 C18 C19 1.6(4) . . . . ?
C23 C22 C27 C29 -47.1(4) . . . . ?
C23 C22 C27 C28 77.8(4) . . . . ?
C27 C22 C18 N1 5.8(4) . . . . ?
C27 C22 C18 C19 178.0(3) . . . . ?
C27 C22 C23 C21 -179.3(3) . . . . ?
C24 C19 C20 C21 173.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.134
_oxdiff_exptl_absorpt_empirical_full_min 0.879
