# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1536551'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H62 Al2 N4 O6'
_chemical_formula_sum            'C48 H62 Al2 N4 O6'
_chemical_formula_weight         844.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.621(2)
_cell_length_b                   10.492(2)
_cell_length_c                   13.350(3)
_cell_angle_alpha                68.820(3)
_cell_angle_beta                 81.784(4)
_cell_angle_gamma                78.211(4)
_cell_volume                     1099.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3909
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.33

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    0.120
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick 2014'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 0.661
_diffrn_reflns_number            10698
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.641
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3974
_reflns_number_gt                2969
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'



_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0874P)²+0.1282P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3974
_refine_ls_number_parameters     282
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1527
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.41578(9) 0.11973(8) 0.01698(6) 0.0220(2) Uani 1 1 d . . . . .
O1 O 0.5082(2) 0.06173(18) -0.09784(14) 0.0241(4) Uani 1 1 d D . . . .
H1 H 0.460(3) 0.080(3) -0.1484(18) 0.036 Uiso 1 1 d D U . . .
N1 N 0.3321(2) 0.1692(2) 0.14513(16) 0.0221(5) Uani 1 1 d . . . . .
C1 C 0.2983(4) 0.5617(3) -0.1357(2) 0.0349(7) Uani 1 1 d . . . . .
H1A H 0.3824 0.5681 -0.1942 0.052 Uiso 1 1 calc R U . . .
H1B H 0.2999 0.6318 -0.1036 0.052 Uiso 1 1 calc R U . . .
H1C H 0.1949 0.5775 -0.1645 0.052 Uiso 1 1 calc R U . . .
N2 N 0.3403(2) 0.3073(2) -0.07813(16) 0.0229(5) Uani 1 1 d . . . . .
O2 O 0.6333(2) 0.15595(18) 0.01933(14) 0.0270(4) Uani 1 1 d . . . . .
C2 C 0.3251(3) 0.4204(3) -0.0515(2) 0.0249(6) Uani 1 1 d . . . . .
O3 O 0.2320(2) 0.04137(18) 0.00608(14) 0.0282(4) Uani 1 1 d . . . . .
C3 C 0.3248(3) 0.4130(3) 0.0547(2) 0.0276(6) Uani 1 1 d . . . . .
H3A H 0.3328 0.4962 0.0653 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3141(3) 0.2981(3) 0.1462(2) 0.0258(6) Uani 1 1 d . . . . .
C5 C 0.2733(4) 0.3241(3) 0.2515(2) 0.0382(7) Uani 1 1 d . . . . .
H5A H 0.3573 0.2724 0.3002 0.057 Uiso 1 1 calc R U . . .
H5B H 0.1721 0.2934 0.2844 0.057 Uiso 1 1 calc R U . . .
H5C H 0.2639 0.4234 0.2385 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3006(3) 0.0646(3) 0.24808(19) 0.0231(6) Uani 1 1 d . . . . .
C7 C 0.1473(3) 0.0313(3) 0.2779(2) 0.0292(6) Uani 1 1 d . . . . .
C8 C 0.1183(3) -0.0659(3) 0.3779(2) 0.0342(7) Uani 1 1 d . . . . .
H8A H 0.0148 -0.0897 0.3974 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2331(3) -0.1300(3) 0.4508(2) 0.0320(6) Uani 1 1 d . . . . .
C10 C 0.3830(3) -0.0930(3) 0.4196(2) 0.0298(6) Uani 1 1 d . . . . .
H10A H 0.4634 -0.1340 0.4690 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4200(3) 0.0013(3) 0.3196(2) 0.0255(6) Uani 1 1 d . . . . .
C12 C 0.5867(3) 0.0341(3) 0.2925(2) 0.0364(7) Uani 1 1 d . . . . .
H12A H 0.6242 0.0433 0.3550 0.055 Uiso 1 1 calc R U . . .
H12B H 0.5869 0.1211 0.2315 0.055 Uiso 1 1 calc R U . . .
H12C H 0.6571 -0.0410 0.2733 0.055 Uiso 1 1 calc R U . . .
C13 C 0.0154(3) 0.1024(3) 0.2057(2) 0.0406(7) Uani 1 1 d . . . . .
H13A H -0.0849 0.0747 0.2438 0.061 Uiso 1 1 calc R U . . .
H13B H 0.0368 0.0763 0.1410 0.061 Uiso 1 1 calc R U . . .
H13C H 0.0076 0.2030 0.1850 0.061 Uiso 1 1 calc R U . . .
C14 C 0.1983(4) -0.2358(3) 0.5591(2) 0.0472(8) Uani 1 1 d . . . . .
H14A H 0.0873 -0.2129 0.5846 0.071 Uiso 1 1 calc R U . . .
H14B H 0.2686 -0.2356 0.6105 0.071 Uiso 1 1 calc R U . . .
H14C H 0.2162 -0.3279 0.5526 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3041(3) 0.3295(2) -0.1858(2) 0.0245(6) Uani 1 1 d . . . . .
C16 C 0.1467(3) 0.3352(3) -0.2044(2) 0.0299(6) Uani 1 1 d . . . . .
C17 C 0.1128(4) 0.3456(3) -0.3055(2) 0.0380(7) Uani 1 1 d . . . . .
H17A H 0.0069 0.3450 -0.3172 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2283(4) 0.3568(3) -0.3900(2) 0.0399(7) Uani 1 1 d . . . . .
C19 C 0.3809(4) 0.3577(3) -0.3708(2) 0.0345(7) Uani 1 1 d . . . . .
H19A H 0.4608 0.3689 -0.4288 0.041 Uiso 1 1 calc R U . . .
C20 C 0.4224(3) 0.3428(3) -0.2697(2) 0.0283(6) Uani 1 1 d . . . . .
C21 C 0.5923(3) 0.3424(3) -0.2547(2) 0.0370(7) Uani 1 1 d . . . . .
H21A H 0.6275 0.4264 -0.3070 0.055 Uiso 1 1 calc R U . . .
H21B H 0.6597 0.2606 -0.2659 0.055 Uiso 1 1 calc R U . . .
H21C H 0.6003 0.3398 -0.1815 0.055 Uiso 1 1 calc R U . . .
C22 C 0.0153(3) 0.3339(3) -0.1169(2) 0.0398(7) Uani 1 1 d . . . . .
H22A H -0.0833 0.3249 -0.1405 0.060 Uiso 1 1 calc R U . . .
H22B H -0.0001 0.4206 -0.1018 0.060 Uiso 1 1 calc R U . . .
H22C H 0.0437 0.2554 -0.0515 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1900(5) 0.3624(4) -0.4985(3) 0.0649(11) Uani 1 1 d . . . . .
H23A H 0.0752 0.3902 -0.5050 0.097 Uiso 1 1 calc R U . . .
H23B H 0.2240 0.2708 -0.5054 0.097 Uiso 1 1 calc R U . . .
H23C H 0.2460 0.4300 -0.5555 0.097 Uiso 1 1 calc R U . . .
C24 C 0.7564(3) 0.0733(3) 0.0083(2) 0.0289(6) Uani 1 1 d . . . . .
H24 H 0.8540 0.1002 0.0110 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.8511(19) 2_655 ?
Al1 O1 1.8659(19) . ?
Al1 N2 1.954(2) . ?
Al1 N1 1.963(2) . ?
Al1 O3 1.9729(18) . ?
Al1 O2 1.9943(18) . ?
Al1 Al1 2.7875(15) 2_655 ?
O1 H1 0.786(17) . ?
O1 Al1 1.8511(19) 2_655 ?
N1 C4 1.335(3) . ?
N1 C6 1.446(3) . ?
C1 C2 1.498(4) . ?
N2 C2 1.334(3) . ?
N2 C15 1.441(3) . ?
O2 C24 1.254(3) . ?
C2 C3 1.392(4) . ?
O3 C24 1.267(3) 2_655 ?
C3 C4 1.380(4) . ?
C4 C5 1.507(4) . ?
C6 C11 1.398(3) . ?
C6 C7 1.402(4) . ?
C7 C8 1.382(4) . ?
C7 C13 1.492(4) . ?
C8 C9 1.382(4) . ?
C9 C10 1.389(4) . ?
C9 C14 1.505(4) . ?
C10 C11 1.384(4) . ?
C11 C12 1.509(4) . ?
C15 C20 1.390(4) . ?
C15 C16 1.399(4) . ?
C16 C17 1.383(4) . ?
C16 C22 1.505(4) . ?
C17 C18 1.382(4) . ?
C18 C19 1.379(4) . ?
C18 C23 1.508(4) . ?
C19 C20 1.392(4) . ?
C20 C21 1.505(4) . ?
C24 O3 1.267(3) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O1 82.83(8) 2_655 . ?
O1 Al1 N2 175.65(9) 2_655 . ?
O1 Al1 N2 92.86(8) . . ?
O1 Al1 N1 92.99(8) 2_655 . ?
O1 Al1 N1 175.22(9) . . ?
N2 Al1 N1 91.34(9) . . ?
O1 Al1 O3 83.75(8) 2_655 . ?
O1 Al1 O3 84.68(8) . . ?
N2 Al1 O3 95.29(8) . . ?
N1 Al1 O3 97.21(8) . . ?
O1 Al1 O2 85.67(8) 2_655 . ?
O1 Al1 O2 83.53(8) . . ?
N2 Al1 O2 94.48(8) . . ?
N1 Al1 O2 93.86(8) . . ?
O3 Al1 O2 165.04(8) . . ?
O1 Al1 Al1 41.62(6) 2_655 2_655 ?
O1 Al1 Al1 41.22(6) . 2_655 ?
N2 Al1 Al1 134.08(8) . 2_655 ?
N1 Al1 Al1 134.56(7) . 2_655 ?
O3 Al1 Al1 82.28(6) . 2_655 ?
O2 Al1 Al1 82.79(6) . 2_655 ?
H1 O1 Al1 122(2) . 2_655 ?
H1 O1 Al1 120(2) . . ?
Al1 O1 Al1 97.17(8) 2_655 . ?
C4 N1 C6 115.4(2) . . ?
C4 N1 Al1 122.88(17) . . ?
C6 N1 Al1 121.48(16) . . ?
C2 N2 C15 116.3(2) . . ?
C2 N2 Al1 124.04(17) . . ?
C15 N2 Al1 119.62(16) . . ?
C24 O2 Al1 122.44(16) . . ?
N2 C2 C3 122.0(2) . . ?
N2 C2 C1 120.4(2) . . ?
C3 C2 C1 117.4(2) . . ?
C24 O3 Al1 123.84(16) 2_655 . ?
C4 C3 C2 127.1(2) . . ?
N1 C4 C3 123.7(2) . . ?
N1 C4 C5 119.6(2) . . ?
C3 C4 C5 116.6(2) . . ?
C11 C6 C7 120.0(2) . . ?
C11 C6 N1 120.5(2) . . ?
C7 C6 N1 119.5(2) . . ?
C8 C7 C6 118.7(2) . . ?
C8 C7 C13 120.0(2) . . ?
C6 C7 C13 121.3(2) . . ?
C9 C8 C7 122.8(3) . . ?
C8 C9 C10 117.1(3) . . ?
C8 C9 C14 121.7(3) . . ?
C10 C9 C14 121.2(3) . . ?
C11 C10 C9 122.6(2) . . ?
C10 C11 C6 118.7(2) . . ?
C10 C11 C12 118.9(2) . . ?
C6 C11 C12 122.4(2) . . ?
C20 C15 C16 120.3(2) . . ?
C20 C15 N2 121.2(2) . . ?
C16 C15 N2 118.5(2) . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 C22 120.3(3) . . ?
C15 C16 C22 120.8(2) . . ?
C18 C17 C16 122.0(3) . . ?
C19 C18 C17 117.7(3) . . ?
C19 C18 C23 121.1(3) . . ?
C17 C18 C23 121.1(3) . . ?
C18 C19 C20 122.5(3) . . ?
C15 C20 C19 118.4(3) . . ?
C15 C20 C21 122.3(2) . . ?
C19 C20 C21 119.3(2) . . ?
O2 C24 O3 128.6(2) . 2_655 ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.068

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 1536553'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H58 Al2 N4 O S'
_chemical_formula_sum            'C46 H58 Al2 N4 O S'
_chemical_formula_weight         768.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.570(1)
_cell_length_b                   9.899(2)
_cell_length_c                   13.425(2)
_cell_angle_alpha                71.329(2)
_cell_angle_beta                 80.812(2)
_cell_angle_gamma                77.725(2)
_cell_volume                     1049.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3319
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.37

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.194
_exptl_absorpt_coefficient_mu    0.159
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick 2014'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 0.661
_diffrn_reflns_number            10587
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.609
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3787
_reflns_number_gt                3415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+0.7843P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3787
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.41241(8) 0.11558(7) 0.01882(5) 0.02717(18) Uani 1 1 d . . . . .
S1 S 0.31161(12) -0.07200(11) -0.00862(8) 0.0250(2) Uani 0.5 1 d . . P A 1
N1 N 0.3224(2) 0.16418(19) 0.14426(13) 0.0255(4) Uani 1 1 d . . . . .
C1 C 0.2695(3) 0.5639(2) -0.13029(19) 0.0431(6) Uani 1 1 d . . . . .
H1A H 0.3540 0.5706 -0.1893 0.065 Uiso 1 1 calc R U . . .
H1B H 0.2661 0.6413 -0.0989 0.065 Uiso 1 1 calc R U . . .
H1C H 0.1657 0.5738 -0.1561 0.065 Uiso 1 1 calc R U . . .
O1 O 0.3956(3) -0.0319(3) -0.0011(2) 0.0250(2) Uani 0.5 1 d . . P A 2
N2 N 0.3366(2) 0.29758(18) -0.07550(13) 0.0240(4) Uani 1 1 d . . . . .
C2 C 0.3044(3) 0.4195(2) -0.04833(17) 0.0291(5) Uani 1 1 d . . . . .
C3 C 0.2935(3) 0.4198(2) 0.05642(18) 0.0312(5) Uani 1 1 d . . . . .
H3A H 0.266(3) 0.508(3) 0.0682(19) 0.037 Uiso 1 1 d . U . . .
C4 C 0.2854(3) 0.3013(2) 0.14598(17) 0.0285(5) Uani 1 1 d . . . . .
C5 C 0.2237(3) 0.3339(3) 0.24907(18) 0.0423(6) Uani 1 1 d . . . . .
H5A H 0.1263 0.2923 0.2790 0.063 Uiso 1 1 calc R U . . .
H5B H 0.1989 0.4390 0.2365 0.063 Uiso 1 1 calc R U . . .
H5C H 0.3058 0.2916 0.2987 0.063 Uiso 1 1 calc R U . . .
C6 C 0.2939(3) 0.0556(2) 0.24466(16) 0.0266(5) Uani 1 1 d . . . . .
C7 C 0.1453(3) 0.0096(2) 0.27124(17) 0.0295(5) Uani 1 1 d . . . . .
C8 C 0.1135(3) -0.0811(2) 0.37248(18) 0.0339(5) Uani 1 1 d . . . . .
H8A H 0.0127 -0.1128 0.3913 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2231(3) -0.1270(3) 0.44675(18) 0.0373(6) Uani 1 1 d . . . . .
C10 C 0.3705(3) -0.0818(3) 0.41670(18) 0.0402(6) Uani 1 1 d . . . . .
H10A H 0.4476 -0.1130 0.4665 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4093(3) 0.0075(3) 0.31598(18) 0.0348(5) Uani 1 1 d . . . . .
C12 C 0.5727(3) 0.0511(3) 0.2868(2) 0.0536(8) Uani 1 1 d . . . . .
H12A H 0.6418 -0.0044 0.3430 0.080 Uiso 1 1 calc R U . . .
H12B H 0.5620 0.1547 0.2780 0.080 Uiso 1 1 calc R U . . .
H12C H 0.6204 0.0313 0.2205 0.080 Uiso 1 1 calc R U . . .
C13 C 0.0221(3) 0.0600(3) 0.1937(2) 0.0424(6) Uani 1 1 d . . . . .
H13A H -0.0743 0.0181 0.2261 0.064 Uiso 1 1 calc R U . . .
H13B H 0.0655 0.0291 0.1308 0.064 Uiso 1 1 calc R U . . .
H13C H -0.0054 0.1658 0.1733 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1859(4) -0.2257(3) 0.5564(2) 0.0508(7) Uani 1 1 d . . . . .
H14A H 0.2691 -0.2326 0.6010 0.076 Uiso 0.5 1 calc R U P . .
H14B H 0.1832 -0.3223 0.5523 0.076 Uiso 0.5 1 calc R U P . .
H14C H 0.0814 -0.1864 0.5871 0.076 Uiso 0.5 1 calc R U P . .
H14D H 0.0867 -0.2616 0.5592 0.076 Uiso 0.5 1 calc R U P . .
H14E H 0.1726 -0.1719 0.6079 0.076 Uiso 0.5 1 calc R U P . .
H14F H 0.2744 -0.3077 0.5731 0.076 Uiso 0.5 1 calc R U P . .
C15 C 0.3113(3) 0.3106(2) -0.18225(16) 0.0261(5) Uani 1 1 d . . . . .
C16 C 0.1593(3) 0.3010(2) -0.20206(18) 0.0323(5) Uani 1 1 d . . . . .
C17 C 0.1327(3) 0.3217(3) -0.3056(2) 0.0424(6) Uani 1 1 d . . . . .
H17A H 0.0297 0.3162 -0.3200 0.051 Uiso 1 1 calc R U . . .
C18 C 0.2514(4) 0.3500(3) -0.38825(19) 0.0454(7) Uani 1 1 d . . . . .
C19 C 0.4005(3) 0.3570(3) -0.36567(18) 0.0425(6) Uani 1 1 d . . . . .
H19A H 0.4827 0.3772 -0.4222 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4354(3) 0.3358(2) -0.26335(17) 0.0331(5) Uani 1 1 d . . . . .
C21 C 0.5995(3) 0.3412(3) -0.2416(2) 0.0482(7) Uani 1 1 d . . . . .
H21A H 0.6353 0.2558 -0.1835 0.072 Uiso 1 1 calc R U . . .
H21B H 0.5964 0.4290 -0.2220 0.072 Uiso 1 1 calc R U . . .
H21C H 0.6743 0.3422 -0.3051 0.072 Uiso 1 1 calc R U . . .
C22 C 0.0295(3) 0.2683(3) -0.1134(2) 0.0471(7) Uani 1 1 d . . . . .
H22A H -0.0704 0.2733 -0.1422 0.071 Uiso 1 1 calc R U . . .
H22B H 0.0132 0.3394 -0.0744 0.071 Uiso 1 1 calc R U . . .
H22C H 0.0607 0.1710 -0.0657 0.071 Uiso 1 1 calc R U . . .
C23 C 0.2217(5) 0.3683(4) -0.5002(2) 0.0739(10) Uani 1 1 d . . . . .
H23A H 0.3025 0.4191 -0.5497 0.111 Uiso 1 1 calc R U . . .
H23B H 0.1145 0.4248 -0.5139 0.111 Uiso 1 1 calc R U . . .
H23C H 0.2289 0.2730 -0.5096 0.111 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.605(3) . ?
Al1 O1 1.695(3) 2_655 ?
Al1 N2 1.8911(18) . ?
Al1 N1 1.8996(18) . ?
Al1 S1 2.3019(12) 2_655 ?
Al1 S1 2.3562(13) . ?
Al1 Al1 2.6043(13) 2_655 ?
S1 Al1 2.3020(12) 2_655 ?
N1 C4 1.334(3) . ?
N1 C6 1.453(3) . ?
C1 C2 1.503(3) . ?
O1 Al1 1.695(3) 2_655 ?
N2 C2 1.332(3) . ?
N2 C15 1.445(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.509(3) . ?
C6 C11 1.390(3) . ?
C6 C7 1.398(3) . ?
C7 C8 1.390(3) . ?
C7 C13 1.497(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.385(4) . ?
C9 C14 1.512(3) . ?
C10 C11 1.392(3) . ?
C11 C12 1.507(3) . ?
C15 C20 1.396(3) . ?
C15 C16 1.399(3) . ?
C16 C17 1.387(3) . ?
C16 C22 1.497(3) . ?
C17 C18 1.381(4) . ?
C18 C19 1.380(4) . ?
C18 C23 1.511(4) . ?
C19 C20 1.393(3) . ?
C20 C21 1.496(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O1 75.78(17) . 2_655 ?
O1 Al1 N2 120.85(12) . . ?
O1 Al1 N2 120.48(11) 2_655 . ?
O1 Al1 N1 122.80(12) . . ?
O1 Al1 N1 123.48(11) 2_655 . ?
N2 Al1 N1 95.89(8) . . ?
N2 Al1 S1 110.77(6) . 2_655 ?
N1 Al1 S1 110.78(7) . 2_655 ?
N2 Al1 S1 111.58(7) . . ?
N1 Al1 S1 114.78(6) . . ?
S1 Al1 S1 112.02(4) 2_655 . ?
O1 Al1 Al1 39.11(11) . 2_655 ?
O1 Al1 Al1 36.68(10) 2_655 2_655 ?
N2 Al1 Al1 130.25(7) . 2_655 ?
N1 Al1 Al1 133.84(7) . 2_655 ?
S1 Al1 Al1 57.00(4) 2_655 2_655 ?
S1 Al1 Al1 55.02(4) . 2_655 ?
Al1 S1 Al1 67.97(4) 2_655 . ?
C4 N1 C6 115.69(17) . . ?
C4 N1 Al1 121.64(14) . . ?
C6 N1 Al1 122.65(14) . . ?
Al1 O1 Al1 104.22(17) . 2_655 ?
C2 N2 C15 116.53(17) . . ?
C2 N2 Al1 122.63(14) . . ?
C15 N2 Al1 120.83(13) . . ?
N2 C2 C3 122.4(2) . . ?
N2 C2 C1 120.58(19) . . ?
C3 C2 C1 117.0(2) . . ?
C4 C3 C2 126.6(2) . . ?
N1 C4 C3 123.8(2) . . ?
N1 C4 C5 119.62(19) . . ?
C3 C4 C5 116.5(2) . . ?
C11 C6 C7 121.0(2) . . ?
C11 C6 N1 119.68(19) . . ?
C7 C6 N1 119.15(19) . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 C13 120.9(2) . . ?
C6 C7 C13 120.8(2) . . ?
C9 C8 C7 122.4(2) . . ?
C8 C9 C10 117.7(2) . . ?
C8 C9 C14 121.5(2) . . ?
C10 C9 C14 120.8(2) . . ?
C9 C10 C11 122.2(2) . . ?
C6 C11 C10 118.4(2) . . ?
C6 C11 C12 121.6(2) . . ?
C10 C11 C12 120.0(2) . . ?
C20 C15 C16 121.4(2) . . ?
C20 C15 N2 120.21(19) . . ?
C16 C15 N2 118.35(19) . . ?
C17 C16 C15 118.2(2) . . ?
C17 C16 C22 121.1(2) . . ?
C15 C16 C22 120.6(2) . . ?
C18 C17 C16 122.0(2) . . ?
C19 C18 C17 118.2(2) . . ?
C19 C18 C23 120.5(3) . . ?
C17 C18 C23 121.3(3) . . ?
C18 C19 C20 122.6(2) . . ?
C19 C20 C15 117.5(2) . . ?
C19 C20 C21 121.1(2) . . ?
C15 C20 C21 121.4(2) . . ?

_refine_diff_density_max         0.273
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.046

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1536552'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47.78 H61.78 Al2 N4 O3.67'
_chemical_formula_sum            'C47.78 H61.78 Al2 N4 O3.67'
_chemical_formula_weight         804.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.7550(6)
_cell_length_b                   9.9863(7)
_cell_length_c                   13.3508(9)
_cell_angle_alpha                70.1027(10)
_cell_angle_beta                 83.2915(11)
_cell_angle_gamma                79.9565(11)
_cell_volume                     1078.68(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9045
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.36

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    0.115
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick 2014'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 0.661
_diffrn_reflns_number            14497
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.625
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3902
_reflns_number_gt                3472
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+0.5279P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3902
_refine_ls_number_parameters     289
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.08979(7) 0.38629(6) 0.98218(4) 0.01616(19) Uani 0.889(3) 1 d D . P A 1
H1 H -0.001(2) 0.449(2) 1.0833(15) 0.019 Uiso 0.889(3) 1 d . U P A 1
Al1A Al 0.0389(10) 0.3593(10) 0.9755(5) 0.01616(19) Uani 0.0554(13) 1 d D . P A
-2
H1D H -0.119(9) 0.310(15) 0.975(3) 0.024 Uiso 0.0554(13) 1 d D U P A -2
Al1B Al -0.1479(14) 0.6001(8) 1.0216(6) 0.01616(19) Uani 0.0554(13) 1 d D . P A
-2
H1E H -0.286(13) 0.525(13) 1.016(3) 0.024 Uiso 0.0554(13) 1 d D U P A -2
O3 O 0.045(2) 0.5212(19) 1.0005(13) 0.01616(19) Uani 0.0554(13) 1 d . . P A -2
N1 N 0.17659(15) 0.33633(14) 0.85643(10) 0.0207(3) Uani 1 1 d D . . . .
C1 C 0.2046(2) -0.06517(18) 1.13980(14) 0.0306(4) Uani 1 1 d . . . . .
H1A H 0.1226 -0.0690 1.1969 0.046 Uiso 1 1 calc R U . . .
H1B H 0.3063 -0.0806 1.1690 0.046 Uiso 1 1 calc R U . . .
H1C H 0.2000 -0.1404 1.1090 0.046 Uiso 1 1 calc R U . . .
N2 N 0.16483(15) 0.19998(14) 1.07987(10) 0.0207(3) Uani 1 1 d D . . . .
C24 C 0.2363(2) 0.5967(2) 1.01455(14) 0.0237(4) Uani 0.889(3) 1 d . . P A 1
H24 H 0.3269 0.6300 1.0244 0.028 Uiso 0.889(3) 1 calc R U P A 1
O1 O 0.25723(14) 0.47963(14) 0.99421(10) 0.0222(3) Uani 0.889(3) 1 d . . P A 1
O2 O 0.11005(15) 0.67283(14) 1.02308(10) 0.0227(3) Uani 0.889(3) 1 d . . P A 1
C2 C 0.18161(19) 0.08022(17) 1.05429(13) 0.0229(4) Uani 1 1 d . . . . .
C3 C 0.1853(2) 0.08143(18) 0.94899(13) 0.0248(4) Uani 1 1 d . . . . .
H3A H 0.1795 -0.0073 0.9391 0.030 Uiso 1 1 calc R U . . .
C4 C 0.19682(19) 0.20033(17) 0.85686(13) 0.0228(4) Uani 1 1 d . . . . .
C5 C 0.2397(2) 0.16876(19) 0.75349(14) 0.0315(4) Uani 1 1 d . . . . .
H5A H 0.1578 0.2175 0.7038 0.047 Uiso 1 1 calc R U . . .
H5B H 0.2510 0.0647 0.7675 0.047 Uiso 1 1 calc R U . . .
H5C H 0.3381 0.2036 0.7220 0.047 Uiso 1 1 calc R U . . .
C6 C 0.20694(19) 0.44285(17) 0.75379(12) 0.0215(3) Uani 1 1 d . . . . .
C7 C 0.08968(19) 0.50105(17) 0.68165(13) 0.0233(4) Uani 1 1 d . . . . .
C8 C 0.1271(2) 0.59125(18) 0.57983(13) 0.0266(4) Uani 1 1 d . . . . .
H8A H 0.0489 0.6280 0.5298 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2750(2) 0.62974(18) 0.54851(13) 0.0275(4) Uani 1 1 d . . . . .
C10 C 0.3876(2) 0.57365(19) 0.62247(13) 0.0274(4) Uani 1 1 d . . . . .
H10A H 0.4888 0.6000 0.6030 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3569(2) 0.47947(18) 0.72494(13) 0.0253(4) Uani 1 1 d . . . . .
C12 C 0.4861(2) 0.4160(2) 0.80000(15) 0.0349(4) Uani 1 1 d . . . . .
H12A H 0.4612 0.4475 0.8627 0.052 Uiso 1 1 calc R U . . .
H12B H 0.5834 0.4484 0.7636 0.052 Uiso 1 1 calc R U . . .
H12C H 0.4976 0.3107 0.8225 0.052 Uiso 1 1 calc R U . . .
C13 C -0.0742(2) 0.4680(2) 0.71149(14) 0.0290(4) Uani 1 1 d . . . . .
H13A H -0.0720 0.3651 0.7512 0.044 Uiso 1 1 calc R U . . .
H13B H -0.1299 0.4929 0.6466 0.044 Uiso 1 1 calc R U . . .
H13C H -0.1273 0.5243 0.7561 0.044 Uiso 1 1 calc R U . . .
C14 C 0.3101(2) 0.7306(2) 0.43772(14) 0.0362(4) Uani 1 1 d . . . . .
H14A H 0.2455 0.7178 0.3873 0.054 Uiso 1 1 calc R U . . .
H14B H 0.4201 0.7092 0.4163 0.054 Uiso 1 1 calc R U . . .
H14C H 0.2873 0.8303 0.4377 0.054 Uiso 1 1 calc R U . . .
C15 C 0.1950(2) 0.18330(17) 1.18781(12) 0.0230(4) Uani 1 1 d . . . . .
C16 C 0.0754(2) 0.16736(17) 1.26803(13) 0.0265(4) Uani 1 1 d . . . . .
C17 C 0.1137(2) 0.14697(18) 1.37130(14) 0.0329(4) Uani 1 1 d . . . . .
H17A H 0.0343 0.1319 1.4272 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2628(3) 0.1478(2) 1.39549(14) 0.0374(5) Uani 1 1 d . . . . .
C19 C 0.3792(2) 0.1644(2) 1.31425(15) 0.0342(4) Uani 1 1 d . . . . .
H19A H 0.4822 0.1655 1.3295 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3482(2) 0.17937(18) 1.21057(14) 0.0283(4) Uani 1 1 d . . . . .
C21 C 0.4784(2) 0.1888(2) 1.12574(16) 0.0393(5) Uani 1 1 d . . . . .
H21A H 0.5741 0.1962 1.1537 0.059 Uiso 1 1 calc R U . . .
H21B H 0.4523 0.2740 1.0636 0.059 Uiso 1 1 calc R U . . .
H21C H 0.4937 0.1024 1.1046 0.059 Uiso 1 1 calc R U . . .
C22 C -0.0896(2) 0.1725(2) 1.24572(15) 0.0327(4) Uani 1 1 d . . . . .
H22A H -0.0915 0.1310 1.1892 0.049 Uiso 1 1 calc R U . . .
H22B H -0.1403 0.2726 1.2227 0.049 Uiso 1 1 calc R U . . .
H22C H -0.1448 0.1171 1.3107 0.049 Uiso 1 1 calc R U . . .
C23 C 0.2970(3) 0.1351(3) 1.50692(17) 0.0560(6) Uani 1 1 d . . . . .
H23A H 0.2293 0.0728 1.5591 0.084 Uiso 1 1 calc R U . . .
H23B H 0.2781 0.2308 1.5148 0.084 Uiso 1 1 calc R U . . .
H23C H 0.4059 0.0936 1.5192 0.084 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 H1 1.674(19) 2_567 ?
Al1 H1 1.732(19) . ?
Al1 O1 1.9176(14) . ?
Al1 N2 1.9278(14) . ?
Al1 N1 1.9455(14) . ?
Al1 O2 1.9576(14) 2_567 ?
Al1 Al1 2.6780(11) 2_567 ?
Al1A O3 1.77(2) . ?
Al1A N1 1.933(7) . ?
Al1A N2 1.982(7) . ?
Al1A Al1B 2.870(12) . ?
Al1B O3 1.77(2) . ?
N1 C4 1.337(2) . ?
N1 C6 1.450(2) . ?
C1 C2 1.508(2) . ?
N2 C2 1.332(2) . ?
N2 C15 1.444(2) . ?
C24 O2 1.245(2) . ?
C24 O1 1.266(2) . ?
O2 Al1 1.9576(14) 2_567 ?
C2 C3 1.398(2) . ?
C3 C4 1.397(2) . ?
C4 C5 1.509(2) . ?
C6 C11 1.400(2) . ?
C6 C7 1.400(2) . ?
C7 C8 1.390(2) . ?
C7 C13 1.506(2) . ?
C8 C9 1.392(3) . ?
C9 C10 1.385(3) . ?
C9 C14 1.511(2) . ?
C10 C11 1.398(2) . ?
C11 C12 1.506(2) . ?
C15 C16 1.396(2) . ?
C15 C20 1.400(2) . ?
C16 C17 1.396(2) . ?
C16 C22 1.497(3) . ?
C17 C18 1.383(3) . ?
C18 C19 1.386(3) . ?
C18 C23 1.511(3) . ?
C19 C20 1.395(3) . ?
C20 C21 1.501(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 Al1 H1 76.3(10) 2_567 . ?
H1 Al1 O1 86.6(6) 2_567 . ?
H1 Al1 O1 83.9(6) . . ?
H1 Al1 N2 169.1(7) 2_567 . ?
H1 Al1 N2 93.4(6) . . ?
O1 Al1 N2 95.95(6) . . ?
H1 Al1 N1 96.6(7) 2_567 . ?
H1 Al1 N1 172.8(6) . . ?
O1 Al1 N1 97.05(6) . . ?
N2 Al1 N1 93.63(6) . . ?
H1 Al1 O2 83.7(6) 2_567 2_567 ?
H1 Al1 O2 85.7(6) . 2_567 ?
O1 Al1 O2 167.25(7) . 2_567 ?
N2 Al1 O2 92.01(6) . 2_567 ?
N1 Al1 O2 92.36(6) . 2_567 ?
H1 Al1 Al1 38.9(7) 2_567 2_567 ?
H1 Al1 Al1 37.4(6) . 2_567 ?
O1 Al1 Al1 83.96(5) . 2_567 ?
N2 Al1 Al1 130.66(5) . 2_567 ?
N1 Al1 Al1 135.51(5) . 2_567 ?
O2 Al1 Al1 83.30(5) 2_567 2_567 ?
O3 Al1A N1 113.5(7) . . ?
O3 Al1A N2 108.6(7) . . ?
N1 Al1A N2 92.3(3) . . ?
O3 Al1A Al1B 35.7(6) . . ?
N1 Al1A Al1B 134.5(4) . . ?
N2 Al1A Al1B 124.7(4) . . ?
O3 Al1B Al1A 35.7(6) . . ?
Al1B O3 Al1A 108.6(10) . . ?
C4 N1 C6 115.31(13) . . ?
C4 N1 Al1A 111.0(3) . . ?
C6 N1 Al1A 128.8(3) . . ?
C4 N1 Al1 121.22(11) . . ?
C6 N1 Al1 123.12(10) . . ?
C2 N2 C15 116.79(13) . . ?
C2 N2 Al1 122.33(11) . . ?
C15 N2 Al1 120.74(10) . . ?
C2 N2 Al1A 110.3(3) . . ?
C15 N2 Al1A 129.7(3) . . ?
O2 C24 O1 127.08(17) . . ?
C24 O1 Al1 123.13(12) . . ?
C24 O2 Al1 122.35(12) . 2_567 ?
N2 C2 C3 122.82(14) . . ?
N2 C2 C1 120.27(14) . . ?
C3 C2 C1 116.86(14) . . ?
C4 C3 C2 126.41(15) . . ?
N1 C4 C3 123.97(15) . . ?
N1 C4 C5 119.61(14) . . ?
C3 C4 C5 116.39(14) . . ?
C11 C6 C7 120.48(15) . . ?
C11 C6 N1 119.34(14) . . ?
C7 C6 N1 120.04(14) . . ?
C8 C7 C6 118.55(15) . . ?
C8 C7 C13 119.64(15) . . ?
C6 C7 C13 121.80(14) . . ?
C7 C8 C9 122.40(16) . . ?
C10 C9 C8 117.77(15) . . ?
C10 C9 C14 121.48(17) . . ?
C8 C9 C14 120.75(16) . . ?
C9 C10 C11 122.01(16) . . ?
C10 C11 C6 118.73(16) . . ?
C10 C11 C12 119.63(16) . . ?
C6 C11 C12 121.60(15) . . ?
C16 C15 C20 120.86(15) . . ?
C16 C15 N2 120.86(15) . . ?
C20 C15 N2 118.26(15) . . ?
C17 C16 C15 117.83(17) . . ?
C17 C16 C22 120.20(16) . . ?
C15 C16 C22 121.97(15) . . ?
C18 C17 C16 122.61(17) . . ?
C17 C18 C19 118.31(16) . . ?
C17 C18 C23 120.8(2) . . ?
C19 C18 C23 120.8(2) . . ?
C18 C19 C20 121.31(18) . . ?
C19 C20 C15 118.99(17) . . ?
C19 C20 C21 120.01(17) . . ?
C15 C20 C21 120.99(16) . . ?

_refine_diff_density_max         0.471
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.052

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

data_7
_database_code_depnum_ccdc_archive 'CCDC 1536554'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H58 Al2 N4 O0.16 S1.84'
_chemical_formula_sum            'C46 H58 Al2 N4 O0.16 S1.84'
_chemical_formula_weight         782.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.5925(8)
_cell_length_b                   9.9850(9)
_cell_length_c                   13.4354(12)
_cell_angle_alpha                70.9073(13)
_cell_angle_beta                 81.4316(13)
_cell_angle_gamma                78.6853(13)
_cell_volume                     1063.64(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5187
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.39

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             419
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.196
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_T_max  0.7377
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick 2014'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 0.661
_diffrn_reflns_number            11623
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.611
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3840
_reflns_number_gt                3145
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+0.2055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3840
_refine_ls_number_parameters     259
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.09412(7) 0.37758(7) -0.01948(5) 0.02297(19) Uani 1 1 d D . . . .
S1 S 0.17029(10) 0.56208(7) 0.00652(5) 0.0237(3) Uani 0.922(5) 1 d . . P A 1
O1 O 0.108(3) 0.5395(14) 0.0054(15) 0.0237(3) Uani 0.078(5) 1 d D . P A 2
N1 N 0.1810(2) 0.33105(19) -0.14476(13) 0.0259(4) Uani 1 1 d . . . . .
N2 N 0.1681(2) 0.19718(18) 0.07674(13) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.2735(3) 0.1627(3) -0.24826(18) 0.0430(6) Uani 1 1 d . . . . .
H1A H 0.3677 0.2082 -0.2805 0.064 Uiso 1 1 calc R U . . .
H1B H 0.1893 0.2004 -0.2966 0.064 Uiso 1 1 calc R U . . .
H1C H 0.3014 0.0587 -0.2343 0.064 Uiso 1 1 calc R U . . .
C2 C 0.2149(3) 0.1950(2) -0.14542(17) 0.0295(5) Uani 1 1 d . . . . .
C3 C 0.2059(3) 0.0773(3) -0.05477(18) 0.0320(5) Uani 1 1 d . . . . .
H3A H 0.221(3) -0.010(3) -0.0638(19) 0.038 Uiso 1 1 d . U . . .
C4 C 0.1963(3) 0.0769(2) 0.04971(17) 0.0284(5) Uani 1 1 d . . . . .
C5 C 0.2299(3) -0.0664(3) 0.13298(19) 0.0437(6) Uani 1 1 d . . . . .
H5A H 0.1509 -0.0705 0.1942 0.066 Uiso 1 1 calc R U . . .
H5B H 0.3368 -0.0789 0.1551 0.066 Uiso 1 1 calc R U . . .
H5C H 0.2238 -0.1431 0.1038 0.066 Uiso 1 1 calc R U . . .
C6 C 0.2097(3) 0.4399(2) -0.24544(16) 0.0261(5) Uani 1 1 d . . . . .
C7 C 0.0933(3) 0.4898(2) -0.31696(17) 0.0305(5) Uani 1 1 d . . . . .
C8 C 0.1312(3) 0.5819(3) -0.41664(18) 0.0354(6) Uani 1 1 d . . . . .
H8A H 0.0537 0.6144 -0.4665 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2782(3) 0.6280(2) -0.44602(18) 0.0341(5) Uani 1 1 d . . . . .
C10 C 0.3893(3) 0.5792(2) -0.37249(17) 0.0330(5) Uani 1 1 d . . . . .
H10A H 0.4903 0.6104 -0.3915 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3587(3) 0.4859(2) -0.27138(17) 0.0295(5) Uani 1 1 d . . . . .
C12 C 0.4833(3) 0.4339(3) -0.19469(19) 0.0389(6) Uani 1 1 d . . . . .
H12A H 0.5810 0.4727 -0.2285 0.058 Uiso 1 1 calc R U . . .
H12B H 0.5057 0.3288 -0.1727 0.058 Uiso 1 1 calc R U . . .
H12C H 0.4447 0.4661 -0.1326 0.058 Uiso 1 1 calc R U . . .
C13 C -0.0689(3) 0.4455(3) -0.28919(19) 0.0425(6) Uani 1 1 d . . . . .
H13A H -0.0579 0.3409 -0.2709 0.064 Uiso 1 1 calc R U . . .
H13B H -0.1322 0.4907 -0.3499 0.064 Uiso 1 1 calc R U . . .
H13C H -0.1224 0.4760 -0.2287 0.064 Uiso 1 1 calc R U . . .
C14 C 0.3149(4) 0.7283(3) -0.55543(19) 0.0494(7) Uani 1 1 d . . . . .
H14A H 0.3998 0.7802 -0.5540 0.074 Uiso 1 1 calc R U . . .
H14B H 0.2189 0.7971 -0.5782 0.074 Uiso 1 1 calc R U . . .
H14C H 0.3496 0.6727 -0.6051 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1957(3) 0.1854(2) 0.18305(16) 0.0264(5) Uani 1 1 d . . . . .
C16 C 0.0743(3) 0.1608(2) 0.26505(17) 0.0317(5) Uani 1 1 d . . . . .
C17 C 0.1105(3) 0.1439(2) 0.36615(18) 0.0375(6) Uani 1 1 d . . . . .
H17A H 0.0293 0.1253 0.4229 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2595(3) 0.1530(3) 0.38778(18) 0.0417(6) Uani 1 1 d . . . . .
C19 C 0.3775(3) 0.1797(3) 0.30401(19) 0.0378(6) Uani 1 1 d . . . . .
H19A H 0.4807 0.1869 0.3173 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3483(3) 0.1961(2) 0.20164(17) 0.0304(5) Uani 1 1 d . . . . .
C21 C 0.4777(3) 0.2270(3) 0.11258(19) 0.0393(6) Uani 1 1 d . . . . .
H21A H 0.5771 0.2249 0.1410 0.059 Uiso 1 1 calc R U . . .
H21B H 0.4470 0.3220 0.0625 0.059 Uiso 1 1 calc R U . . .
H21C H 0.4934 0.1541 0.0762 0.059 Uiso 1 1 calc R U . . .
C22 C -0.0907(3) 0.1527(3) 0.2465(2) 0.0426(6) Uani 1 1 d . . . . .
H22A H -0.0855 0.0827 0.2087 0.064 Uiso 1 1 calc R U . . .
H22B H -0.1404 0.2472 0.2040 0.064 Uiso 1 1 calc R U . . .
H22C H -0.1543 0.1228 0.3146 0.064 Uiso 1 1 calc R U . . .
C23 C 0.2915(4) 0.1392(4) 0.4985(2) 0.0652(9) Uani 1 1 d . . . . .
H23A H 0.2169 0.0827 0.5497 0.098 Uiso 1 1 calc R U . . .
H23B H 0.2774 0.2349 0.5067 0.098 Uiso 1 1 calc R U . . .
H23C H 0.4010 0.0911 0.5108 0.098 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.78(2) . ?
Al1 O1 1.78(2) 2_565 ?
Al1 N2 1.8954(18) . ?
Al1 N1 1.8993(18) . ?
Al1 S1 2.2151(10) . ?
Al1 S1 2.2290(10) 2_565 ?
Al1 Al1 2.8108(12) 2_565 ?
S1 Al1 2.2290(10) 2_565 ?
O1 Al1 1.78(2) 2_565 ?
N1 C2 1.334(3) . ?
N1 C6 1.455(3) . ?
N2 C4 1.333(3) . ?
N2 C15 1.446(3) . ?
C1 C2 1.512(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.393(3) . ?
C4 C5 1.507(3) . ?
C6 C7 1.397(3) . ?
C6 C11 1.401(3) . ?
C7 C8 1.388(3) . ?
C7 C13 1.502(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.382(3) . ?
C9 C14 1.512(3) . ?
C10 C11 1.395(3) . ?
C11 C12 1.496(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.402(3) . ?
C16 C17 1.388(3) . ?
C16 C22 1.498(3) . ?
C17 C18 1.380(4) . ?
C18 C19 1.391(4) . ?
C18 C23 1.510(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.503(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O1 76.0(16) . 2_565 ?
O1 Al1 N2 120.2(7) . . ?
O1 Al1 N2 120.5(6) 2_565 . ?
O1 Al1 N1 124.8(6) . . ?
O1 Al1 N1 121.1(7) 2_565 . ?
N2 Al1 N1 96.49(8) . . ?
N2 Al1 S1 114.18(6) . . ?
N1 Al1 S1 117.43(6) . . ?
N2 Al1 S1 113.66(6) . 2_565 ?
N1 Al1 S1 114.31(6) . 2_565 ?
S1 Al1 S1 101.53(4) . 2_565 ?
O1 Al1 Al1 38.0(8) . 2_565 ?
O1 Al1 Al1 38.0(8) 2_565 2_565 ?
N2 Al1 Al1 129.87(6) . 2_565 ?
N1 Al1 Al1 133.59(7) . 2_565 ?
S1 Al1 Al1 50.99(3) . 2_565 ?
S1 Al1 Al1 50.55(3) 2_565 2_565 ?
Al1 S1 Al1 78.47(4) . 2_565 ?
Al1 O1 Al1 104.0(16) . 2_565 ?
C2 N1 C6 116.20(17) . . ?
C2 N1 Al1 121.19(14) . . ?
C6 N1 Al1 122.58(13) . . ?
C4 N2 C15 117.51(17) . . ?
C4 N2 Al1 121.76(14) . . ?
C15 N2 Al1 120.73(13) . . ?
N1 C2 C3 123.7(2) . . ?
N1 C2 C1 119.65(19) . . ?
C3 C2 C1 116.6(2) . . ?
C4 C3 C2 127.0(2) . . ?
N2 C4 C3 122.7(2) . . ?
N2 C4 C5 119.92(19) . . ?
C3 C4 C5 117.3(2) . . ?
C7 C6 C11 121.22(19) . . ?
C7 C6 N1 119.80(18) . . ?
C11 C6 N1 118.86(19) . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 C13 119.8(2) . . ?
C6 C7 C13 121.9(2) . . ?
C9 C8 C7 122.3(2) . . ?
C10 C9 C8 118.0(2) . . ?
C10 C9 C14 121.3(2) . . ?
C8 C9 C14 120.7(2) . . ?
C9 C10 C11 122.4(2) . . ?
C10 C11 C6 117.8(2) . . ?
C10 C11 C12 120.7(2) . . ?
C6 C11 C12 121.4(2) . . ?
C16 C15 C20 121.1(2) . . ?
C16 C15 N2 120.68(19) . . ?
C20 C15 N2 118.20(19) . . ?
C17 C16 C15 117.8(2) . . ?
C17 C16 C22 120.2(2) . . ?
C15 C16 C22 122.0(2) . . ?
C18 C17 C16 122.8(2) . . ?
C17 C18 C19 118.0(2) . . ?
C17 C18 C23 120.8(3) . . ?
C19 C18 C23 121.1(3) . . ?
C20 C19 C18 121.6(2) . . ?
C19 C20 C15 118.6(2) . . ?
C19 C20 C21 120.3(2) . . ?
C15 C20 C21 121.02(19) . . ?

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.059












_chemical_properties_physical    ', Moisture-sensitive'
