# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2293034'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H47 Al N2 S, C7 H8'
_chemical_formula_sum            'C41 H55 Al N2 S'
_chemical_formula_weight         634.91

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'

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

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

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

_cell_length_a                   10.4074(4)
_cell_length_b                   10.9429(4)
_cell_length_c                   17.0594(6)
_cell_angle_alpha                104.737(3)
_cell_angle_beta                 90.087(3)
_cell_angle_gamma                97.200(3)
_cell_volume                     1862.99(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7611
_cell_measurement_theta_min      4.2030
_cell_measurement_theta_max      73.4050

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.194
_exptl_absorpt_coefficient_mu    1.209
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
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   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            31624
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.213
_diffrn_reflns_theta_max         73.949
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7418
_reflns_number_gt                5452
_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_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)+(0.0991P)²+1.4540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7418
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1973
_refine_ls_wR_factor_gt          0.1728
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.20584(7) 0.67193(7) 0.27430(4) 0.0309(2) Uani 1 1 d . . . . .
N1 N 0.3121(2) 0.6242(2) 0.18393(12) 0.0301(5) Uani 1 1 d . . . . .
C1 C 0.4414(3) 0.6389(2) 0.19481(16) 0.0333(6) Uani 1 1 d . . . . .
C2 C 0.5033(3) 0.6659(3) 0.27059(17) 0.0373(6) Uani 1 1 d . . . . .
H2A H 0.594026 0.692446 0.272660 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4479(3) 0.6584(3) 0.34442(17) 0.0363(6) Uani 1 1 d . . . . .
N3 N 0.3201(2) 0.6462(2) 0.35429(13) 0.0329(5) Uani 1 1 d . . . . .
C4 C 0.5262(3) 0.6229(3) 0.12181(18) 0.0437(7) Uani 1 1 d . . . . .
H4A H 0.512157 0.533924 0.089800 0.066 Uiso 1 1 calc R U . . .
H4B H 0.617371 0.645889 0.140026 0.066 Uiso 1 1 calc R U . . .
H4C H 0.503871 0.678376 0.088330 0.066 Uiso 1 1 calc R U . . .
C5 C 0.5399(3) 0.6618(3) 0.41353(19) 0.0505(8) Uani 1 1 d . . . . .
H5A H 0.547948 0.746107 0.451963 0.076 Uiso 1 1 calc R U . . .
H5B H 0.625102 0.644779 0.392324 0.076 Uiso 1 1 calc R U . . .
H5C H 0.506387 0.596777 0.441205 0.076 Uiso 1 1 calc R U . . .
C6 C 0.2562(2) 0.5763(3) 0.10160(15) 0.0323(5) Uani 1 1 d . . . . .
C7 C 0.2330(3) 0.4441(3) 0.06785(17) 0.0383(6) Uani 1 1 d . . . . .
C8 C 0.1782(3) 0.3994(3) -0.01030(17) 0.0434(7) Uani 1 1 d . . . . .
H8A H 0.162161 0.310105 -0.033780 0.052 Uiso 1 1 calc R U . . .
C9 C 0.1466(3) 0.4815(3) -0.05450(17) 0.0465(7) Uani 1 1 d . . . . .
H9A H 0.108639 0.449305 -0.107608 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1707(3) 0.6111(3) -0.02053(18) 0.0453(7) Uani 1 1 d . . . . .
H10A H 0.149697 0.667636 -0.051179 0.054 Uiso 1 1 calc R U . . .
C11 C 0.2252(3) 0.6615(3) 0.05760(16) 0.0377(6) Uani 1 1 d . . . . .
C12 C 0.2669(4) 0.3474(3) 0.11220(18) 0.0482(8) Uani 1 1 d . . . . .
H12A H 0.303065 0.395117 0.167391 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1472(4) 0.2585(4) 0.1226(3) 0.0722(12) Uani 1 1 d . . . . .
H13A H 0.081414 0.308817 0.150378 0.108 Uiso 1 1 calc R U . . .
H13B H 0.170610 0.201647 0.154849 0.108 Uiso 1 1 calc R U . . .
H13C H 0.112536 0.207605 0.069180 0.108 Uiso 1 1 calc R U . . .
C14 C 0.3699(4) 0.2687(3) 0.0684(2) 0.0572(9) Uani 1 1 d . . . . .
H14A H 0.335670 0.219245 0.014624 0.086 Uiso 1 1 calc R U . . .
H14B H 0.392285 0.210643 0.100053 0.086 Uiso 1 1 calc R U . . .
H14C H 0.447544 0.326021 0.062646 0.086 Uiso 1 1 calc R U . . .
C15 C 0.2484(3) 0.8053(3) 0.09087(18) 0.0430(7) Uani 1 1 d . . . . .
H15A H 0.288813 0.824043 0.146567 0.052 Uiso 1 1 calc R U . . .
C16 C 0.3414(4) 0.8692(3) 0.0395(2) 0.0580(9) Uani 1 1 d . . . . .
H16A H 0.424644 0.835613 0.037871 0.087 Uiso 1 1 calc R U . . .
H16B H 0.354776 0.961430 0.063471 0.087 Uiso 1 1 calc R U . . .
H16C H 0.304466 0.851405 -0.015719 0.087 Uiso 1 1 calc R U . . .
C17 C 0.1197(4) 0.8625(3) 0.0982(2) 0.0579(9) Uani 1 1 d . . . . .
H17A H 0.080506 0.849895 0.044023 0.087 Uiso 1 1 calc R U . . .
H17B H 0.136311 0.953874 0.124692 0.087 Uiso 1 1 calc R U . . .
H17C H 0.060494 0.820128 0.130628 0.087 Uiso 1 1 calc R U . . .
C18 C 0.2693(3) 0.6194(3) 0.42876(16) 0.0361(6) Uani 1 1 d . . . . .
C19 C 0.2555(3) 0.7202(3) 0.49734(17) 0.0431(7) Uani 1 1 d . . . . .
C20 C 0.2067(3) 0.6881(4) 0.56667(19) 0.0554(8) Uani 1 1 d . . . . .
H20A H 0.198025 0.754164 0.614023 0.066 Uiso 1 1 calc R U . . .
C21 C 0.1708(4) 0.5632(4) 0.5683(2) 0.0591(9) Uani 1 1 d . . . . .
H21A H 0.137635 0.543831 0.616180 0.071 Uiso 1 1 calc R U . . .
C22 C 0.1834(4) 0.4667(3) 0.5001(2) 0.0542(8) Uani 1 1 d . . . . .
H22A H 0.158260 0.380761 0.501436 0.065 Uiso 1 1 calc R U . . .
C23 C 0.2322(3) 0.4925(3) 0.42918(17) 0.0426(7) Uani 1 1 d . . . . .
C24 C 0.2891(4) 0.8597(3) 0.50033(19) 0.0532(8) Uani 1 1 d . . . . .
H24A H 0.323869 0.865749 0.446635 0.064 Uiso 1 1 calc R U . . .
C25 C 0.3951(5) 0.9255(4) 0.5661(2) 0.0752(12) Uani 1 1 d . . . . .
H25A H 0.362697 0.922210 0.619571 0.113 Uiso 1 1 calc R U . . .
H25B H 0.417703 1.014530 0.564731 0.113 Uiso 1 1 calc R U . . .
H25C H 0.472109 0.881395 0.555879 0.113 Uiso 1 1 calc R U . . .
C26 C 0.1696(5) 0.9284(4) 0.5139(2) 0.0763(12) Uani 1 1 d . . . . .
H26A H 0.100028 0.880669 0.475262 0.114 Uiso 1 1 calc R U . . .
H26B H 0.190640 1.014158 0.505904 0.114 Uiso 1 1 calc R U . . .
H26C H 0.141018 0.934787 0.569372 0.114 Uiso 1 1 calc R U . . .
C27 C 0.2448(4) 0.3817(3) 0.35672(19) 0.0527(8) Uani 1 1 d . . . . .
H27A H 0.255339 0.416274 0.307873 0.063 Uiso 1 1 calc R U . . .
C28 C 0.1266(4) 0.2814(4) 0.3408(3) 0.0693(10) Uani 1 1 d . . . . .
H28A H 0.118508 0.240043 0.385519 0.104 Uiso 1 1 calc R U . . .
H28B H 0.136128 0.217512 0.289934 0.104 Uiso 1 1 calc R U . . .
H28C H 0.048930 0.321842 0.336647 0.104 Uiso 1 1 calc R U . . .
C29 C 0.3654(4) 0.3198(4) 0.3663(3) 0.0803(13) Uani 1 1 d . . . . .
H29A H 0.441553 0.384849 0.376715 0.120 Uiso 1 1 calc R U . . .
H29B H 0.376540 0.254467 0.316403 0.120 Uiso 1 1 calc R U . . .
H29C H 0.355457 0.280426 0.411842 0.120 Uiso 1 1 calc R U . . .
S30 S 0.01694(8) 0.55051(8) 0.26081(5) 0.0491(2) Uani 1 1 d . . . . .
C31 C -0.0882(4) 0.6599(3) 0.2866(2) 0.0574(9) Uani 1 1 d . . . . .
H31A H -0.175453 0.623199 0.288276 0.069 Uiso 1 1 calc R U . . .
C32 C -0.0730(4) 0.7870(4) 0.3049(3) 0.0694(10) Uani 1 1 d . . . . .
H32A H -0.149994 0.825697 0.316314 0.083 Uiso 1 1 calc R U . . .
C33 C 0.0431(4) 0.8718(4) 0.3096(2) 0.0648(10) Uani 1 1 d . . . . .
H33A H 0.033027 0.959664 0.322304 0.078 Uiso 1 1 calc R U . . .
C34 C 0.1625(3) 0.8460(3) 0.29893(18) 0.0448(7) Uani 1 1 d . . . . .
C35 C 0.2689(4) 0.9600(3) 0.3088(2) 0.0646(10) Uani 1 1 d . . . . .
H35A H 0.353136 0.933394 0.317395 0.097 Uiso 1 1 calc R U . . .
H35B H 0.251201 1.028275 0.355514 0.097 Uiso 1 1 calc R U . . .
H35C H 0.270208 0.990964 0.259665 0.097 Uiso 1 1 calc R U . . .
C40 C 0.6491(4) 0.3443(4) 0.2220(3) 0.0666(10) Uani 1 1 d . . . . .
H40A H 0.555508 0.340458 0.212782 0.100 Uiso 1 1 calc R U . . .
H40B H 0.695568 0.386418 0.184083 0.100 Uiso 1 1 calc R U . . .
H40C H 0.673473 0.392764 0.277776 0.100 Uiso 1 1 calc R U . . .
C41 C 0.6842(3) 0.2100(3) 0.20844(18) 0.0486(7) Uani 1 1 d . . . . .
C42 C 0.5905(3) 0.1082(3) 0.2046(2) 0.0540(8) Uani 1 1 d . . . . .
H42A H 0.502047 0.121522 0.209522 0.065 Uiso 1 1 calc R U . . .
C43 C 0.6238(4) -0.0143(4) 0.1937(2) 0.0654(10) Uani 1 1 d . . . . .
H43A H 0.558276 -0.083708 0.192172 0.079 Uiso 1 1 calc R U . . .
C44 C 0.7508(4) -0.0348(4) 0.1852(3) 0.0742(11) Uani 1 1 d . . . . .
H44A H 0.774437 -0.118183 0.176844 0.089 Uiso 1 1 calc R U . . .
C45 C 0.8441(4) 0.0691(5) 0.1890(3) 0.0824(13) Uani 1 1 d . . . . .
H45A H 0.932691 0.056656 0.183243 0.099 Uiso 1 1 calc R U . . .
C46 C 0.8104(4) 0.1894(4) 0.2009(2) 0.0646(10) Uani 1 1 d . . . . .
H46A H 0.875979 0.259338 0.204014 0.078 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 N1 1.901(2) . ?
Al1 N3 1.905(2) . ?
Al1 C34 1.954(3) . ?
Al1 S30 2.2072(11) . ?
N1 C1 1.342(3) . ?
N1 C6 1.460(3) . ?
C1 C2 1.389(4) . ?
C1 C4 1.514(3) . ?
C2 C3 1.403(4) . ?
C3 N3 1.335(3) . ?
C3 C5 1.508(4) . ?
N3 C18 1.460(3) . ?
C6 C11 1.403(4) . ?
C6 C7 1.404(4) . ?
C7 C8 1.392(4) . ?
C7 C12 1.522(4) . ?
C8 C9 1.380(4) . ?
C9 C10 1.379(5) . ?
C10 C11 1.396(4) . ?
C11 C15 1.519(4) . ?
C12 C13 1.522(5) . ?
C12 C14 1.534(5) . ?
C15 C16 1.529(5) . ?
C15 C17 1.540(4) . ?
C18 C23 1.396(4) . ?
C18 C19 1.411(4) . ?
C19 C20 1.396(4) . ?
C19 C24 1.510(5) . ?
C20 C21 1.378(5) . ?
C21 C22 1.377(5) . ?
C22 C23 1.393(4) . ?
C23 C27 1.515(4) . ?
C24 C26 1.521(5) . ?
C24 C25 1.543(5) . ?
C27 C28 1.516(5) . ?
C27 C29 1.526(6) . ?
S30 C31 1.699(4) . ?
C31 C32 1.334(5) . ?
C32 C33 1.417(6) . ?
C33 C34 1.311(5) . ?
C34 C35 1.535(5) . ?
C40 C41 1.520(5) . ?
C41 C46 1.361(5) . ?
C41 C42 1.374(5) . ?
C42 C43 1.394(5) . ?
C43 C44 1.371(6) . ?
C44 C45 1.388(6) . ?
C45 C46 1.370(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N3 97.19(10) . . ?
N1 Al1 C34 116.11(11) . . ?
N3 Al1 C34 112.59(12) . . ?
N1 Al1 S30 112.80(8) . . ?
N3 Al1 S30 113.84(8) . . ?
C34 Al1 S30 104.67(11) . . ?
C1 N1 C6 118.7(2) . . ?
C1 N1 Al1 119.97(18) . . ?
C6 N1 Al1 121.25(16) . . ?
N1 C1 C2 123.3(2) . . ?
N1 C1 C4 119.5(2) . . ?
C2 C1 C4 117.2(2) . . ?
C1 C2 C3 127.7(2) . . ?
N3 C3 C2 122.9(2) . . ?
N3 C3 C5 120.3(2) . . ?
C2 C3 C5 116.8(2) . . ?
C3 N3 C18 119.4(2) . . ?
C3 N3 Al1 120.21(18) . . ?
C18 N3 Al1 120.30(17) . . ?
C11 C6 C7 120.8(3) . . ?
C11 C6 N1 120.3(2) . . ?
C7 C6 N1 118.9(2) . . ?
C8 C7 C6 118.5(3) . . ?
C8 C7 C12 118.5(3) . . ?
C6 C7 C12 123.1(3) . . ?
C9 C8 C7 121.6(3) . . ?
C10 C9 C8 119.1(3) . . ?
C9 C10 C11 121.9(3) . . ?
C10 C11 C6 118.1(3) . . ?
C10 C11 C15 118.7(3) . . ?
C6 C11 C15 123.2(3) . . ?
C13 C12 C7 111.2(3) . . ?
C13 C12 C14 109.5(3) . . ?
C7 C12 C14 111.8(2) . . ?
C11 C15 C16 112.1(3) . . ?
C11 C15 C17 111.0(3) . . ?
C16 C15 C17 110.2(3) . . ?
C23 C18 C19 121.5(3) . . ?
C23 C18 N3 118.2(2) . . ?
C19 C18 N3 120.3(3) . . ?
C20 C19 C18 117.4(3) . . ?
C20 C19 C24 118.2(3) . . ?
C18 C19 C24 124.4(3) . . ?
C21 C20 C19 121.8(3) . . ?
C22 C21 C20 119.6(3) . . ?
C21 C22 C23 121.3(3) . . ?
C22 C23 C18 118.4(3) . . ?
C22 C23 C27 118.6(3) . . ?
C18 C23 C27 123.1(3) . . ?
C19 C24 C26 111.2(3) . . ?
C19 C24 C25 111.5(3) . . ?
C26 C24 C25 110.4(3) . . ?
C23 C27 C28 113.2(3) . . ?
C23 C27 C29 110.9(3) . . ?
C28 C27 C29 109.6(3) . . ?
C31 S30 Al1 102.17(14) . . ?
C32 C31 S30 133.0(3) . . ?
C31 C32 C33 128.4(4) . . ?
C34 C33 C32 129.1(4) . . ?
C33 C34 C35 116.8(3) . . ?
C33 C34 Al1 122.3(3) . . ?
C35 C34 Al1 120.9(2) . . ?
C46 C41 C42 119.0(3) . . ?
C46 C41 C40 120.0(3) . . ?
C42 C41 C40 121.0(3) . . ?
C41 C42 C43 120.7(3) . . ?
C44 C43 C42 120.1(4) . . ?
C43 C44 C45 118.4(4) . . ?
C46 C45 C44 121.0(4) . . ?
C41 C46 C45 120.9(4) . . ?

_refine_diff_density_max         0.893
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.060


####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2294820'
loop_
_audit_author_name
_audit_author_address
'Jacob McMullen'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2023-11-03 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H47 Al1 N2 O1 S1, 0.3[C5H12]'
_chemical_formula_sum            'C35.50 H50.60 Al1 N2 O1 S1'
_chemical_formula_weight         580.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H47 Al1 N2 O1 S1'
_chemical_oxdiff_usercomment     JSM053
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'
O O 0.0492 0.0322 '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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   27.9297(10)
_cell_length_b                   12.4390(4)
_cell_length_c                   41.634(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.717(5)
_cell_angle_gamma                90
_cell_volume                     13989.8(11)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    6315
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      73.0460
_cell_measurement_theta_min      3.8990
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5034
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            22402
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.818
_diffrn_reflns_theta_min         3.446
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  58.00   1.00   34.70    --   42.36 -38.00 -60.00   85
  2  ω     25.00 109.00   1.00   34.70    --   42.36  38.00 120.00   84
  3  ω     78.00 166.00   1.00   76.69    --  105.75  61.00-180.00   88
  4  ω     55.00 133.00   1.00   76.69    --  105.75 -61.00 150.00   78
  5  ω     40.00 134.00   1.00   76.69    --  105.75 -30.00   0.00   94
  6  ω     69.00 152.00   1.00   76.69    --  105.75 -15.00 120.00   83
;
_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      -0.0334659000
_diffrn_orient_matrix_UB_12      0.0026504000
_diffrn_orient_matrix_UB_13      0.0242565000
_diffrn_orient_matrix_UB_21      -0.0335901000
_diffrn_orient_matrix_UB_22      0.0836642000
_diffrn_orient_matrix_UB_23      -0.0221154000
_diffrn_orient_matrix_UB_31      -0.0317053000
_diffrn_orient_matrix_UB_32      -0.0913025000
_diffrn_orient_matrix_UB_33      -0.0195958000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9881
_reflns_number_total             13527
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.046
_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     725
_refine_ls_number_reflns         13527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.024
_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)+(0.0536P)²+11.4341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1407
_refine_special_details          SQUEEZE
_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:
 C24(H24), C27(H27), C44(H44), C58(H58), C7(H7), C41(H41), C10(H10), C61(H61)
2.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C14(H14), C22(H22), C20(H20), C37(H37), C66(H66), C3(H3), C21(H21),
 C4(H4), C39(H39), C64(H64), C30(H30), C38(H38), C32(H32), C65(H65), C5(H5),
 C55(H55), C54(H54), C31(H31), C56(H56)
2.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C50(H50A,H50B,
 H50C), C16(H16A,H16B,H16C), C68(H68A,H68B,H68C), C25(H25A,H25B,H25C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C28(H28A,H28B,H28C), C9(H9A,H9B,H9C),
 C26(H26A,H26B,H26C), C59(H59A,H59B,H59C), C8(H8A,H8B,H8C), C34(H34A,H34B,H34C),
  C63(H63A,H63B,H63C), C60(H60A,H60B,H60C), C43(H43A,H43B,H43C), C42(H42A,H42B,
 H42C), C62(H62A,H62B,H62C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_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
Al2 Al 0.81089(2) 0.41822(5) 0.34875(2) 0.03008(14) Uani 1 1 d . . . . .
S1 S 0.65755(2) 0.90497(5) 0.35458(2) 0.04637(16) Uani 1 1 d . . . . .
S2 S 0.88113(2) 0.37147(6) 0.33641(2) 0.04816(16) Uani 1 1 d . . . . .
Al1 Al 0.61320(2) 0.89442(5) 0.39213(2) 0.02984(14) Uani 1 1 d . . . . .
O2 O 0.72889(6) 0.29286(13) 0.35359(4) 0.0405(4) Uani 1 1 d . . . . .
N4 N 0.81977(7) 0.49826(15) 0.38862(4) 0.0307(4) Uani 1 1 d . . . . .
N2 N 0.57769(6) 0.76398(14) 0.39146(4) 0.0298(4) Uani 1 1 d . . . . .
N1 N 0.55783(6) 0.98681(15) 0.38276(4) 0.0304(4) Uani 1 1 d . . . . .
N3 N 0.77711(7) 0.52703(15) 0.32000(4) 0.0321(4) Uani 1 1 d . . . . .
O1 O 0.64053(7) 0.92517(19) 0.46086(5) 0.0609(5) Uani 1 1 d . . . . .
C49 C 0.78946(8) 0.58041(18) 0.39131(5) 0.0334(5) Uani 1 1 d . . . . .
C67 C 0.77677(9) 0.28146(18) 0.34987(5) 0.0344(5) Uani 1 1 d . . . . .
C35 C 0.77538(9) 0.52288(19) 0.28484(5) 0.0353(5) Uani 1 1 d . . . . .
C15 C 0.53262(8) 0.76047(18) 0.39680(5) 0.0333(5) Uani 1 1 d . . . . .
C18 C 0.60228(8) 0.66600(17) 0.38529(6) 0.0313(4) Uani 1 1 d . . . . .
C1 C 0.56007(8) 1.09337(18) 0.36915(6) 0.0330(5) Uani 1 1 d . . . . .
C48 C 0.75627(8) 0.62592(19) 0.36441(5) 0.0340(5) Uani 1 1 d . . . . .
H48 H 0.733395 0.675968 0.369269 0.041 Uiso 1 1 calc R U . . .
C52 C 0.86196(9) 0.47566(19) 0.41638(5) 0.0349(5) Uani 1 1 d . . . . .
C40 C 0.73673(9) 0.46739(19) 0.26304(6) 0.0393(5) Uani 1 1 d . . . . .
C23 C 0.63331(8) 0.60995(19) 0.41200(6) 0.0362(5) Uani 1 1 d . . . . .
C14 C 0.50495(8) 0.85363(19) 0.39806(6) 0.0353(5) Uani 1 1 d . . . . .
H14 H 0.475769 0.844454 0.405524 0.042 Uiso 1 1 calc R U . . .
C47 C 0.75263(8) 0.60640(18) 0.33074(6) 0.0343(5) Uani 1 1 d . . . . .
C19 C 0.59632(8) 0.63331(18) 0.35214(6) 0.0344(5) Uani 1 1 d . . . . .
C13 C 0.51503(8) 0.95734(19) 0.38975(5) 0.0333(5) Uani 1 1 d . . . . .
C51 C 0.79102(10) 0.6273(2) 0.42504(6) 0.0433(6) Uani 1 1 d . . . . .
H51A H 0.770783 0.583257 0.436015 0.065 Uiso 1 1 calc R U . . .
H51B H 0.777995 0.700861 0.422377 0.065 Uiso 1 1 calc R U . . .
H51C H 0.825293 0.628356 0.438590 0.065 Uiso 1 1 calc R U . . .
C2 C 0.57637(9) 1.18126(19) 0.38998(6) 0.0385(5) Uani 1 1 d . . . . .
C24 C 0.55899(9) 0.6863(2) 0.32363(6) 0.0422(5) Uani 1 1 d . . . . .
H24 H 0.549980 0.757094 0.331888 0.051 Uiso 1 1 calc R U . . .
C22 C 0.66021(9) 0.52309(19) 0.40419(7) 0.0413(6) Uani 1 1 d . . . . .
H22 H 0.681563 0.484008 0.421693 0.050 Uiso 1 1 calc R U . . .
C36 C 0.81337(10) 0.5734(2) 0.27380(6) 0.0431(6) Uani 1 1 d . . . . .
C27 C 0.63652(9) 0.6366(2) 0.44813(6) 0.0426(6) Uani 1 1 d . . . . .
H27 H 0.617242 0.704046 0.448691 0.051 Uiso 1 1 calc R U . . .
C33 C 0.66202(9) 0.9206(2) 0.43420(6) 0.0431(6) Uani 1 1 d . . . . .
C53 C 0.90461(9) 0.5392(2) 0.41937(6) 0.0404(5) Uani 1 1 d . . . . .
C6 C 0.54509(9) 1.1061(2) 0.33445(6) 0.0406(5) Uani 1 1 d . . . . .
C20 C 0.62447(9) 0.54633(19) 0.34623(7) 0.0413(5) Uani 1 1 d . . . . .
H20 H 0.621445 0.523515 0.324025 0.050 Uiso 1 1 calc R U . . .
C44 C 0.69522(9) 0.4101(2) 0.27399(6) 0.0428(6) Uani 1 1 d . . . . .
H44 H 0.699571 0.424448 0.298193 0.051 Uiso 1 1 calc R U . . .
C57 C 0.85996(10) 0.3929(2) 0.43863(6) 0.0444(6) Uani 1 1 d . . . . .
C37 C 0.81118(11) 0.5691(2) 0.24008(6) 0.0492(6) Uani 1 1 d . . . . .
H37 H 0.836032 0.603981 0.231986 0.059 Uiso 1 1 calc R U . . .
C66 C 0.79770(10) 0.1834(2) 0.34874(6) 0.0425(6) Uani 1 1 d . . . . .
H66 H 0.778166 0.122343 0.350667 0.051 Uiso 1 1 calc R U . . .
C17 C 0.50837(9) 0.6548(2) 0.40085(7) 0.0449(6) Uani 1 1 d . . . . .
H17A H 0.528668 0.595549 0.396076 0.067 Uiso 1 1 calc R U . . .
H17B H 0.475435 0.651755 0.385406 0.067 Uiso 1 1 calc R U . . .
H17C H 0.505253 0.648271 0.423686 0.067 Uiso 1 1 calc R U . . .
C29 C 0.68968(10) 0.6556(3) 0.46858(7) 0.0529(7) Uani 1 1 d . . . . .
H29A H 0.689345 0.679418 0.490961 0.079 Uiso 1 1 calc R U . . .
H29B H 0.705180 0.711012 0.457843 0.079 Uiso 1 1 calc R U . . .
H29C H 0.708544 0.588587 0.470028 0.079 Uiso 1 1 calc R U . . .
C50 C 0.71939(10) 0.6803(2) 0.30620(6) 0.0455(6) Uani 1 1 d . . . . .
H50A H 0.737778 0.710169 0.291116 0.068 Uiso 1 1 calc R U . . .
H50B H 0.707989 0.738855 0.318141 0.068 Uiso 1 1 calc R U . . .
H50C H 0.690775 0.639796 0.293371 0.068 Uiso 1 1 calc R U . . .
C3 C 0.57449(10) 1.2829(2) 0.37575(8) 0.0486(6) Uani 1 1 d . . . . .
H3 H 0.585320 1.343463 0.389593 0.058 Uiso 1 1 calc R U . . .
C58 C 0.90691(10) 0.6290(2) 0.39518(7) 0.0496(6) Uani 1 1 d . . . . .
H58 H 0.877342 0.621617 0.375864 0.060 Uiso 1 1 calc R U . . .
C21 C 0.65657(9) 0.4927(2) 0.37186(7) 0.0441(6) Uani 1 1 d . . . . .
H21 H 0.676106 0.435088 0.367234 0.053 Uiso 1 1 calc R U . . .
C16 C 0.47486(9) 1.0400(2) 0.38830(8) 0.0492(6) Uani 1 1 d . . . . .
H16A H 0.486509 1.094064 0.405653 0.074 Uiso 1 1 calc R U . . .
H16B H 0.445269 1.004566 0.391805 0.074 Uiso 1 1 calc R U . . .
H16C H 0.466778 1.075030 0.366496 0.074 Uiso 1 1 calc R U . . .
C68 C 0.70029(11) 0.1982(2) 0.35488(8) 0.0530(7) Uani 1 1 d . . . . .
H68A H 0.697767 0.155513 0.334740 0.079 Uiso 1 1 calc R U . . .
H68B H 0.667073 0.218877 0.356388 0.079 Uiso 1 1 calc R U . . .
H68C H 0.716461 0.155498 0.374400 0.079 Uiso 1 1 calc R U . . .
C7 C 0.59666(10) 1.1696(2) 0.42727(7) 0.0479(6) Uani 1 1 d . . . . .
H7 H 0.594679 1.092001 0.433032 0.057 Uiso 1 1 calc R U . . .
C4 C 0.55721(10) 1.2974(2) 0.34197(8) 0.0541(7) Uani 1 1 d . . . . .
H4 H 0.554823 1.367707 0.332772 0.065 Uiso 1 1 calc R U . . .
C39 C 0.73687(11) 0.4648(2) 0.22944(6) 0.0487(6) Uani 1 1 d . . . . .
H39 H 0.711217 0.427794 0.214058 0.058 Uiso 1 1 calc R U . . .
C64 C 0.88164(10) 0.2310(2) 0.33984(7) 0.0513(7) Uani 1 1 d . . . . .
H64 H 0.911298 0.197485 0.337798 0.062 Uiso 1 1 calc R U . . .
C30 C 0.71871(10) 0.9153(2) 0.37851(9) 0.0545(7) Uani 1 1 d . . . . .
H30 H 0.743127 0.912147 0.366276 0.065 Uiso 1 1 calc R U . . .
C38 C 0.77364(12) 0.5152(2) 0.21828(6) 0.0541(7) Uani 1 1 d . . . . .
H38 H 0.772986 0.512650 0.195368 0.065 Uiso 1 1 calc R U . . .
C41 C 0.85574(10) 0.6338(3) 0.29713(7) 0.0514(7) Uani 1 1 d . . . . .
H41 H 0.858990 0.604692 0.319980 0.062 Uiso 1 1 calc R U . . .
C10 C 0.53052(12) 1.0110(2) 0.31104(7) 0.0559(7) Uani 1 1 d . . . . .
H10 H 0.543497 0.944592 0.323847 0.067 Uiso 1 1 calc R U . . .
C32 C 0.71138(10) 0.9327(2) 0.43772(8) 0.0563(8) Uani 1 1 d . . . . .
H32 H 0.731294 0.946188 0.459490 0.068 Uiso 1 1 calc R U . . .
C65 C 0.84699(10) 0.1632(2) 0.34488(7) 0.0498(7) Uani 1 1 d . . . . .
H65 H 0.856322 0.089569 0.346121 0.060 Uiso 1 1 calc R U . . .
C5 C 0.54340(11) 1.2093(2) 0.32157(7) 0.0524(7) Uani 1 1 d . . . . .
H5 H 0.532511 1.219554 0.298232 0.063 Uiso 1 1 calc R U . . .
C25 C 0.57797(11) 0.7088(3) 0.29334(7) 0.0580(7) Uani 1 1 d . . . . .
H25A H 0.608036 0.752651 0.299746 0.087 Uiso 1 1 calc R U . . .
H25B H 0.552627 0.747499 0.276788 0.087 Uiso 1 1 calc R U . . .
H25C H 0.585551 0.640656 0.283870 0.087 Uiso 1 1 calc R U . . .
C45 C 0.69736(11) 0.2882(2) 0.26913(7) 0.0553(7) Uani 1 1 d . . . . .
H45A H 0.671069 0.253471 0.277119 0.083 Uiso 1 1 calc R U . . .
H45B H 0.729616 0.260913 0.281665 0.083 Uiso 1 1 calc R U . . .
H45C H 0.692749 0.272227 0.245484 0.083 Uiso 1 1 calc R U . . .
C61 C 0.81431(13) 0.3239(3) 0.43651(7) 0.0622(9) Uani 1 1 d . . . . .
H61 H 0.789645 0.341383 0.415181 0.075 Uiso 1 1 calc R U . . .
C55 C 0.94408(11) 0.4374(3) 0.46832(7) 0.0568(8) Uani 1 1 d . . . . .
H55 H 0.972139 0.424669 0.486323 0.068 Uiso 1 1 calc R U . . .
C54 C 0.94510(10) 0.5181(3) 0.44606(7) 0.0527(7) Uani 1 1 d . . . . .
H54 H 0.974127 0.560598 0.448886 0.063 Uiso 1 1 calc R U . . .
C31 C 0.73645(10) 0.9270(2) 0.41125(9) 0.0598(8) Uani 1 1 d . . . . .
H31 H 0.771475 0.932499 0.418435 0.072 Uiso 1 1 calc R U . . .
C46 C 0.64414(11) 0.4523(3) 0.25524(7) 0.0606(8) Uani 1 1 d . . . . .
H46A H 0.638278 0.435213 0.231579 0.091 Uiso 1 1 calc R U . . .
H46B H 0.642976 0.530422 0.258051 0.091 Uiso 1 1 calc R U . . .
H46C H 0.618550 0.418313 0.264108 0.091 Uiso 1 1 calc R U . . .
C28 C 0.61325(11) 0.5465(3) 0.46456(8) 0.0599(8) Uani 1 1 d . . . . .
H28A H 0.633352 0.481261 0.466128 0.090 Uiso 1 1 calc R U . . .
H28B H 0.579637 0.531879 0.451134 0.090 Uiso 1 1 calc R U . . .
H28C H 0.611953 0.569180 0.486868 0.090 Uiso 1 1 calc R U . . .
C56 C 0.90236(12) 0.3751(2) 0.46455(6) 0.0562(7) Uani 1 1 d . . . . .
H56 H 0.902253 0.318506 0.479868 0.067 Uiso 1 1 calc R U . . .
C9 C 0.65122(12) 1.2033(3) 0.43760(8) 0.0644(8) Uani 1 1 d . . . . .
H9A H 0.654200 1.278832 0.431688 0.097 Uiso 1 1 calc R U . . .
H9B H 0.670359 1.158261 0.426081 0.097 Uiso 1 1 calc R U . . .
H9C H 0.663976 1.194390 0.461651 0.097 Uiso 1 1 calc R U . . .
C26 C 0.51158(12) 0.6196(4) 0.31351(9) 0.0792(12) Uani 1 1 d . . . . .
H26A H 0.518654 0.551238 0.303960 0.119 Uiso 1 1 calc R U . . .
H26B H 0.486569 0.659272 0.296980 0.119 Uiso 1 1 calc R U . . .
H26C H 0.499119 0.605569 0.333086 0.119 Uiso 1 1 calc R U . . .
C59 C 0.95278(12) 0.6221(3) 0.38183(8) 0.0629(8) Uani 1 1 d . . . . .
H59A H 0.982504 0.626917 0.400307 0.094 Uiso 1 1 calc R U . . .
H59B H 0.952567 0.681377 0.366301 0.094 Uiso 1 1 calc R U . . .
H59C H 0.952767 0.553403 0.370283 0.094 Uiso 1 1 calc R U . . .
C8 C 0.56666(14) 1.2342(3) 0.44672(8) 0.0710(9) Uani 1 1 d . . . . .
H8A H 0.579563 1.220450 0.470530 0.107 Uiso 1 1 calc R U . . .
H8B H 0.531837 1.212353 0.439752 0.107 Uiso 1 1 calc R U . . .
H8C H 0.569384 1.311035 0.442311 0.107 Uiso 1 1 calc R U . . .
C34 C 0.67199(15) 0.9456(4) 0.49345(8) 0.0862(12) Uani 1 1 d . . . . .
H34A H 0.688553 1.015065 0.493530 0.129 Uiso 1 1 calc R U . . .
H34B H 0.696887 0.888549 0.499362 0.129 Uiso 1 1 calc R U . . .
H34C H 0.651947 0.947014 0.509653 0.129 Uiso 1 1 calc R U . . .
C63 C 0.79055(14) 0.3503(3) 0.46518(8) 0.0794(11) Uani 1 1 d . . . . .
H63A H 0.760884 0.306016 0.463124 0.119 Uiso 1 1 calc R U . . .
H63B H 0.781377 0.426459 0.464209 0.119 Uiso 1 1 calc R U . . .
H63C H 0.814267 0.335080 0.486449 0.119 Uiso 1 1 calc R U . . .
C60 C 0.90423(14) 0.7403(3) 0.41052(11) 0.0823(12) Uani 1 1 d . . . . .
H60A H 0.875177 0.743757 0.419632 0.123 Uiso 1 1 calc R U . . .
H60B H 0.901548 0.795629 0.393393 0.123 Uiso 1 1 calc R U . . .
H60C H 0.934240 0.752643 0.428335 0.123 Uiso 1 1 calc R U . . .
C43 C 0.90546(12) 0.6161(4) 0.28875(9) 0.0792(11) Uani 1 1 d . . . . .
H43A H 0.910531 0.538992 0.286016 0.119 Uiso 1 1 calc R U . . .
H43B H 0.932234 0.644148 0.306807 0.119 Uiso 1 1 calc R U . . .
H43C H 0.905449 0.653729 0.268076 0.119 Uiso 1 1 calc R U . . .
C42 C 0.84491(15) 0.7529(3) 0.29821(12) 0.0891(12) Uani 1 1 d . . . . .
H42A H 0.839650 0.783400 0.275879 0.134 Uiso 1 1 calc R U . . .
H42B H 0.872983 0.788979 0.313292 0.134 Uiso 1 1 calc R U . . .
H42C H 0.815077 0.763395 0.306152 0.134 Uiso 1 1 calc R U . . .
C62 C 0.82596(19) 0.2045(3) 0.43624(9) 0.0973(16) Uani 1 1 d . . . . .
H62A H 0.846926 0.183377 0.457956 0.146 Uiso 1 1 calc R U . . .
H62B H 0.843391 0.189880 0.419033 0.146 Uiso 1 1 calc R U . . .
H62C H 0.795057 0.163238 0.431548 0.146 Uiso 1 1 calc R U . . .
C12 C 0.55361(17) 1.0172(3) 0.28173(8) 0.0881(13) Uani 1 1 d . . . . .
H12A H 0.539809 1.078759 0.267750 0.132 Uiso 1 1 calc R U . . .
H12B H 0.546360 0.950895 0.268670 0.132 Uiso 1 1 calc R U . . .
H12C H 0.589529 1.025811 0.289882 0.132 Uiso 1 1 calc R U . . .
C11 C 0.47464(15) 0.9992(4) 0.29894(11) 0.1007(15) Uani 1 1 d . . . . .
H11A H 0.460495 0.990559 0.318050 0.151 Uiso 1 1 calc R U . . .
H11B H 0.466722 0.935972 0.284540 0.151 Uiso 1 1 calc R U . . .
H11C H 0.460698 1.063584 0.286439 0.151 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
Al2 S2 2.2281(9) . ?
Al2 N4 1.8968(19) . ?
Al2 N3 1.8924(19) . ?
Al2 C67 1.956(2) . ?
S1 Al1 2.2317(9) . ?
S1 C30 1.750(3) . ?
S2 C64 1.753(3) . ?
Al1 N2 1.8981(19) . ?
Al1 N1 1.8863(19) . ?
Al1 C33 1.954(2) . ?
O2 C67 1.392(3) . ?
O2 C68 1.431(3) . ?
N4 C49 1.350(3) . ?
N4 C52 1.453(3) . ?
N2 C15 1.333(3) . ?
N2 C18 1.454(3) . ?
N1 C1 1.449(3) . ?
N1 C13 1.351(3) . ?
N3 C35 1.453(3) . ?
N3 C47 1.341(3) . ?
O1 C33 1.391(3) . ?
O1 C34 1.439(3) . ?
C49 C48 1.381(3) . ?
C49 C51 1.511(3) . ?
C67 C66 1.359(3) . ?
C35 C40 1.403(3) . ?
C35 C36 1.407(4) . ?
C15 C14 1.401(3) . ?
C15 C17 1.508(3) . ?
C18 C23 1.409(3) . ?
C18 C19 1.408(3) . ?
C1 C2 1.398(3) . ?
C1 C6 1.407(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.401(3) . ?
C52 C53 1.409(3) . ?
C52 C57 1.395(3) . ?
C40 C44 1.526(4) . ?
C40 C39 1.400(3) . ?
C23 C22 1.401(3) . ?
C23 C27 1.521(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.383(3) . ?
C47 C50 1.506(3) . ?
C19 C24 1.517(3) . ?
C19 C20 1.395(3) . ?
C13 C16 1.512(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C2 C3 1.392(4) . ?
C2 C7 1.518(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.513(4) . ?
C24 C26 1.529(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.376(4) . ?
C36 C37 1.391(3) . ?
C36 C41 1.524(4) . ?
C27 H27 1.0000 . ?
C27 C29 1.531(4) . ?
C27 C28 1.540(4) . ?
C33 C32 1.357(4) . ?
C53 C58 1.516(4) . ?
C53 C54 1.394(3) . ?
C6 C10 1.521(4) . ?
C6 C5 1.387(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(4) . ?
C44 H44 1.0000 . ?
C44 C45 1.533(4) . ?
C44 C46 1.535(4) . ?
C57 C61 1.521(4) . ?
C57 C56 1.402(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.374(4) . ?
C66 H66 0.9500 . ?
C66 C65 1.448(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.378(4) . ?
C58 H58 1.0000 . ?
C58 C59 1.523(4) . ?
C58 C60 1.534(4) . ?
C21 H21 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C9 1.533(4) . ?
C7 C8 1.532(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.381(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.340(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.335(5) . ?
C38 H38 0.9500 . ?
C41 H41 1.0000 . ?
C41 C43 1.531(4) . ?
C41 C42 1.515(5) . ?
C10 H10 1.0000 . ?
C10 C12 1.520(5) . ?
C10 C11 1.520(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.450(5) . ?
C65 H65 0.9500 . ?
C5 H5 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C63 1.541(5) . ?
C61 C62 1.521(5) . ?
C55 H55 0.9500 . ?
C55 C54 1.371(4) . ?
C55 C56 1.375(5) . ?
C54 H54 0.9500 . ?
C31 H31 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C56 H56 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
N4 Al2 S2 114.32(6) . . ?
N4 Al2 C67 113.07(9) . . ?
N3 Al2 S2 111.55(7) . . ?
N3 Al2 N4 96.40(8) . . ?
N3 Al2 C67 118.00(9) . . ?
C67 Al2 S2 103.96(7) . . ?
C30 S1 Al1 103.93(11) . . ?
C64 S2 Al2 103.34(10) . . ?
N2 Al1 S1 114.89(6) . . ?
N2 Al1 C33 113.50(10) . . ?
N1 Al1 S1 113.02(7) . . ?
N1 Al1 N2 96.89(8) . . ?
N1 Al1 C33 115.62(10) . . ?
C33 Al1 S1 103.47(9) . . ?
C67 O2 C68 118.78(19) . . ?
C49 N4 Al2 121.66(15) . . ?
C49 N4 C52 118.64(18) . . ?
C52 N4 Al2 119.59(14) . . ?
C15 N2 Al1 122.50(15) . . ?
C15 N2 C18 120.70(18) . . ?
C18 N2 Al1 116.79(13) . . ?
C1 N1 Al1 121.58(14) . . ?
C13 N1 Al1 120.93(15) . . ?
C13 N1 C1 117.44(18) . . ?
C35 N3 Al2 119.70(14) . . ?
C47 N3 Al2 122.02(15) . . ?
C47 N3 C35 118.22(18) . . ?
C33 O1 C34 118.4(3) . . ?
N4 C49 C48 123.3(2) . . ?
N4 C49 C51 119.9(2) . . ?
C48 C49 C51 116.8(2) . . ?
O2 C67 Al2 113.67(15) . . ?
C66 C67 Al2 124.31(19) . . ?
C66 C67 O2 122.0(2) . . ?
C40 C35 N3 119.5(2) . . ?
C40 C35 C36 121.9(2) . . ?
C36 C35 N3 118.6(2) . . ?
N2 C15 C14 122.2(2) . . ?
N2 C15 C17 121.1(2) . . ?
C14 C15 C17 116.7(2) . . ?
C23 C18 N2 119.9(2) . . ?
C19 C18 N2 118.18(19) . . ?
C19 C18 C23 121.8(2) . . ?
C2 C1 N1 120.8(2) . . ?
C2 C1 C6 120.9(2) . . ?
C6 C1 N1 118.3(2) . . ?
C49 C48 H48 116.4 . . ?
C49 C48 C47 127.1(2) . . ?
C47 C48 H48 116.4 . . ?
C53 C52 N4 117.3(2) . . ?
C57 C52 N4 120.6(2) . . ?
C57 C52 C53 122.1(2) . . ?
C35 C40 C44 123.7(2) . . ?
C39 C40 C35 117.4(2) . . ?
C39 C40 C44 118.9(2) . . ?
C18 C23 C27 122.9(2) . . ?
C22 C23 C18 117.2(2) . . ?
C22 C23 C27 119.9(2) . . ?
C15 C14 H14 116.1 . . ?
C13 C14 C15 127.8(2) . . ?
C13 C14 H14 116.1 . . ?
N3 C47 C48 123.2(2) . . ?
N3 C47 C50 120.1(2) . . ?
C48 C47 C50 116.7(2) . . ?
C18 C19 C24 121.9(2) . . ?
C20 C19 C18 117.7(2) . . ?
C20 C19 C24 120.3(2) . . ?
N1 C13 C14 123.7(2) . . ?
N1 C13 C16 119.7(2) . . ?
C14 C13 C16 116.6(2) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C1 C2 C7 122.6(2) . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 C7 119.1(2) . . ?
C19 C24 H24 107.3 . . ?
C19 C24 C26 110.8(2) . . ?
C25 C24 C19 114.6(2) . . ?
C25 C24 H24 107.3 . . ?
C25 C24 C26 109.4(2) . . ?
C26 C24 H24 107.3 . . ?
C23 C22 H22 119.1 . . ?
C21 C22 C23 121.9(2) . . ?
C21 C22 H22 119.1 . . ?
C35 C36 C41 122.7(2) . . ?
C37 C36 C35 118.0(2) . . ?
C37 C36 C41 119.4(2) . . ?
C23 C27 H27 108.0 . . ?
C23 C27 C29 112.9(2) . . ?
C23 C27 C28 110.8(2) . . ?
C29 C27 H27 108.0 . . ?
C29 C27 C28 108.9(2) . . ?
C28 C27 H27 108.0 . . ?
O1 C33 Al1 112.20(17) . . ?
C32 C33 Al1 125.0(2) . . ?
C32 C33 O1 122.8(2) . . ?
C52 C53 C58 122.2(2) . . ?
C54 C53 C52 117.4(3) . . ?
C54 C53 C58 120.4(2) . . ?
C1 C6 C10 122.1(2) . . ?
C5 C6 C1 118.3(2) . . ?
C5 C6 C10 119.6(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(2) . . ?
C21 C20 H20 119.2 . . ?
C40 C44 H44 108.1 . . ?
C40 C44 C45 111.4(2) . . ?
C40 C44 C46 111.5(2) . . ?
C45 C44 H44 108.1 . . ?
C45 C44 C46 109.5(2) . . ?
C46 C44 H44 108.1 . . ?
C52 C57 C61 123.5(2) . . ?
C52 C57 C56 117.3(3) . . ?
C56 C57 C61 119.1(2) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.1(3) . . ?
C38 C37 H37 119.5 . . ?
C67 C66 H66 117.0 . . ?
C67 C66 C65 126.1(3) . . ?
C65 C66 H66 117.0 . . ?
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 . . ?
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 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C53 C58 H58 107.5 . . ?
C53 C58 C59 112.5(2) . . ?
C53 C58 C60 111.9(3) . . ?
C59 C58 H58 107.5 . . ?
C59 C58 C60 109.8(2) . . ?
C60 C58 H58 107.5 . . ?
C22 C21 C20 119.7(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
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 . . ?
O2 C68 H68A 109.5 . . ?
O2 C68 H68B 109.5 . . ?
O2 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C2 C7 H7 108.0 . . ?
C2 C7 C9 110.3(2) . . ?
C2 C7 C8 112.2(2) . . ?
C9 C7 H7 108.0 . . ?
C8 C7 H7 108.0 . . ?
C8 C7 C9 110.3(2) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(2) . . ?
C5 C4 H4 120.2 . . ?
C40 C39 H39 119.4 . . ?
C38 C39 C40 121.1(3) . . ?
C38 C39 H39 119.4 . . ?
S2 C64 H64 114.8 . . ?
C65 C64 S2 130.5(2) . . ?
C65 C64 H64 114.8 . . ?
S1 C30 H30 114.9 . . ?
C31 C30 S1 130.2(2) . . ?
C31 C30 H30 114.9 . . ?
C37 C38 C39 120.5(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C36 C41 H41 107.2 . . ?
C36 C41 C43 112.7(3) . . ?
C43 C41 H41 107.2 . . ?
C42 C41 C36 111.8(3) . . ?
C42 C41 H41 107.2 . . ?
C42 C41 C43 110.3(3) . . ?
C6 C10 H10 107.4 . . ?
C12 C10 C6 112.1(3) . . ?
C12 C10 H10 107.4 . . ?
C12 C10 C11 110.4(3) . . ?
C11 C10 C6 111.9(3) . . ?
C11 C10 H10 107.4 . . ?
C33 C32 H32 117.1 . . ?
C33 C32 C31 125.9(3) . . ?
C31 C32 H32 117.1 . . ?
C66 C65 H65 114.6 . . ?
C64 C65 C66 130.8(3) . . ?
C64 C65 H65 114.6 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C57 C61 H61 107.8 . . ?
C57 C61 C63 110.8(2) . . ?
C63 C61 H61 107.8 . . ?
C62 C61 C57 112.0(3) . . ?
C62 C61 H61 107.8 . . ?
C62 C61 C63 110.4(3) . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.9(2) . . ?
C56 C55 H55 120.1 . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.7(3) . . ?
C55 C54 H54 119.2 . . ?
C30 C31 C32 131.0(3) . . ?
C30 C31 H31 114.5 . . ?
C32 C31 H31 114.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 . . ?
C57 C56 H56 119.2 . . ?
C55 C56 C57 121.6(3) . . ?
C55 C56 H56 119.2 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C34 H34A 109.5 . . ?
O1 C34 H34B 109.5 . . ?
O1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
Al2 S2 C64 C65 6.8(3) . . . . ?
Al2 N4 C49 C48 -12.7(3) . . . . ?
Al2 N4 C49 C51 167.59(17) . . . . ?
Al2 N4 C52 C53 94.9(2) . . . . ?
Al2 N4 C52 C57 -84.1(2) . . . . ?
Al2 N3 C35 C40 89.3(2) . . . . ?
Al2 N3 C35 C36 -89.5(2) . . . . ?
Al2 N3 C47 C48 10.5(3) . . . . ?
Al2 N3 C47 C50 -169.79(18) . . . . ?
Al2 C67 C66 C65 -3.3(4) . . . . ?
S1 Al1 N2 C15 -142.64(16) . . . . ?
S1 Al1 N2 C18 38.28(17) . . . . ?
S1 Al1 N1 C1 -37.82(17) . . . . ?
S1 Al1 N1 C13 144.77(15) . . . . ?
S1 C30 C31 C32 1.4(5) . . . . ?
S2 Al2 N4 C49 141.65(16) . . . . ?
S2 Al2 N4 C52 -34.39(18) . . . . ?
S2 Al2 N3 C35 40.11(18) . . . . ?
S2 Al2 N3 C47 -142.78(17) . . . . ?
S2 C64 C65 C66 0.8(5) . . . . ?
Al1 S1 C30 C31 -7.0(3) . . . . ?
Al1 N2 C15 C14 10.4(3) . . . . ?
Al1 N2 C15 C17 -171.36(17) . . . . ?
Al1 N2 C18 C23 87.9(2) . . . . ?
Al1 N2 C18 C19 -88.5(2) . . . . ?
Al1 N1 C1 C2 -86.8(2) . . . . ?
Al1 N1 C1 C6 93.6(2) . . . . ?
Al1 N1 C13 C14 -12.5(3) . . . . ?
Al1 N1 C13 C16 168.13(18) . . . . ?
Al1 C33 C32 C31 -0.9(4) . . . . ?
O2 C67 C66 C65 179.8(2) . . . . ?
N4 Al2 N3 C35 159.44(17) . . . . ?
N4 Al2 N3 C47 -23.46(19) . . . . ?
N4 C49 C48 C47 -8.9(4) . . . . ?
N4 C52 C53 C58 0.9(3) . . . . ?
N4 C52 C53 C54 179.8(2) . . . . ?
N4 C52 C57 C61 -2.1(4) . . . . ?
N4 C52 C57 C56 179.2(2) . . . . ?
N2 Al1 N1 C1 -158.62(16) . . . . ?
N2 Al1 N1 C13 23.97(18) . . . . ?
N2 C15 C14 C13 9.9(4) . . . . ?
N2 C18 C23 C22 -173.1(2) . . . . ?
N2 C18 C23 C27 9.9(3) . . . . ?
N2 C18 C19 C24 -10.0(3) . . . . ?
N2 C18 C19 C20 172.8(2) . . . . ?
N1 Al1 N2 C15 -23.28(19) . . . . ?
N1 Al1 N2 C18 157.64(15) . . . . ?
N1 C1 C2 C3 -175.6(2) . . . . ?
N1 C1 C2 C7 5.4(3) . . . . ?
N1 C1 C6 C10 -4.7(4) . . . . ?
N1 C1 C6 C5 174.8(2) . . . . ?
N3 Al2 N4 C49 24.50(18) . . . . ?
N3 Al2 N4 C52 -151.54(17) . . . . ?
N3 C35 C40 C44 0.3(3) . . . . ?
N3 C35 C40 C39 -179.5(2) . . . . ?
N3 C35 C36 C37 -179.8(2) . . . . ?
N3 C35 C36 C41 -1.0(4) . . . . ?
O1 C33 C32 C31 178.8(3) . . . . ?
C49 N4 C52 C53 -81.3(3) . . . . ?
C49 N4 C52 C57 99.7(3) . . . . ?
C49 C48 C47 N3 10.2(4) . . . . ?
C49 C48 C47 C50 -169.6(2) . . . . ?
C67 Al2 N4 C49 -99.65(18) . . . . ?
C67 Al2 N4 C52 84.31(18) . . . . ?
C67 Al2 N3 C35 -80.14(19) . . . . ?
C67 Al2 N3 C47 96.96(19) . . . . ?
C67 C66 C65 C64 -4.1(5) . . . . ?
C35 N3 C47 C48 -172.4(2) . . . . ?
C35 N3 C47 C50 7.4(3) . . . . ?
C35 C40 C44 C45 -114.4(3) . . . . ?
C35 C40 C44 C46 122.9(3) . . . . ?
C35 C40 C39 C38 -0.1(4) . . . . ?
C35 C36 C37 C38 -1.3(4) . . . . ?
C35 C36 C41 C43 141.1(3) . . . . ?
C35 C36 C41 C42 -93.9(3) . . . . ?
C15 N2 C18 C23 -91.2(3) . . . . ?
C15 N2 C18 C19 92.4(3) . . . . ?
C15 C14 C13 N1 -8.7(4) . . . . ?
C15 C14 C13 C16 170.7(2) . . . . ?
C18 N2 C15 C14 -170.6(2) . . . . ?
C18 N2 C15 C17 7.7(3) . . . . ?
C18 C23 C22 C21 -0.3(4) . . . . ?
C18 C23 C27 C29 -127.1(2) . . . . ?
C18 C23 C27 C28 110.4(3) . . . . ?
C18 C19 C24 C25 137.1(2) . . . . ?
C18 C19 C24 C26 -98.6(3) . . . . ?
C18 C19 C20 C21 1.0(4) . . . . ?
C1 N1 C13 C14 170.0(2) . . . . ?
C1 N1 C13 C16 -9.4(3) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C7 C9 115.9(3) . . . . ?
C1 C2 C7 C8 -120.7(3) . . . . ?
C1 C6 C10 C12 -134.9(3) . . . . ?
C1 C6 C10 C11 100.5(3) . . . . ?
C1 C6 C5 C4 1.7(4) . . . . ?
C52 N4 C49 C48 163.4(2) . . . . ?
C52 N4 C49 C51 -16.3(3) . . . . ?
C52 C53 C58 C59 -130.0(3) . . . . ?
C52 C53 C58 C60 105.9(3) . . . . ?
C52 C53 C54 C55 1.1(4) . . . . ?
C52 C57 C61 C63 -109.4(3) . . . . ?
C52 C57 C61 C62 126.9(3) . . . . ?
C52 C57 C56 C55 1.0(4) . . . . ?
C40 C35 C36 C37 1.4(4) . . . . ?
C40 C35 C36 C41 -179.8(2) . . . . ?
C40 C39 C38 C37 0.1(4) . . . . ?
C23 C18 C19 C24 173.6(2) . . . . ?
C23 C18 C19 C20 -3.6(3) . . . . ?
C23 C22 C21 C20 -2.2(4) . . . . ?
C47 N3 C35 C40 -87.9(3) . . . . ?
C47 N3 C35 C36 93.3(3) . . . . ?
C19 C18 C23 C22 3.2(3) . . . . ?
C19 C18 C23 C27 -173.7(2) . . . . ?
C19 C20 C21 C22 1.9(4) . . . . ?
C13 N1 C1 C2 90.7(3) . . . . ?
C13 N1 C1 C6 -88.9(3) . . . . ?
C51 C49 C48 C47 170.9(2) . . . . ?
C2 C1 C6 C10 175.8(2) . . . . ?
C2 C1 C6 C5 -4.7(4) . . . . ?
C2 C3 C4 C5 -2.8(4) . . . . ?
C24 C19 C20 C21 -176.2(2) . . . . ?
C22 C23 C27 C29 56.0(3) . . . . ?
C22 C23 C27 C28 -66.5(3) . . . . ?
C36 C35 C40 C44 179.1(2) . . . . ?
C36 C35 C40 C39 -0.7(4) . . . . ?
C36 C37 C38 C39 0.6(4) . . . . ?
C27 C23 C22 C21 176.8(2) . . . . ?
C33 Al1 N2 C15 98.56(19) . . . . ?
C33 Al1 N2 C18 -80.53(18) . . . . ?
C33 Al1 N1 C1 81.16(19) . . . . ?
C33 Al1 N1 C13 -96.26(18) . . . . ?
C33 C32 C31 C30 4.1(5) . . . . ?
C53 C52 C57 C61 179.0(3) . . . . ?
C53 C52 C57 C56 0.3(4) . . . . ?
C6 C1 C2 C3 4.0(3) . . . . ?
C6 C1 C2 C7 -175.0(2) . . . . ?
C20 C19 C24 C25 -45.9(3) . . . . ?
C20 C19 C24 C26 78.5(3) . . . . ?
C44 C40 C39 C38 -179.9(2) . . . . ?
C57 C52 C53 C58 179.9(2) . . . . ?
C57 C52 C53 C54 -1.3(4) . . . . ?
C37 C36 C41 C43 -40.1(4) . . . . ?
C37 C36 C41 C42 84.8(4) . . . . ?
C17 C15 C14 C13 -168.5(2) . . . . ?
C3 C2 C7 C9 -63.2(3) . . . . ?
C3 C2 C7 C8 60.3(3) . . . . ?
C3 C4 C5 C6 2.0(4) . . . . ?
C58 C53 C54 C55 180.0(3) . . . . ?
C68 O2 C67 Al2 -179.74(18) . . . . ?
C68 O2 C67 C66 -2.6(3) . . . . ?
C7 C2 C3 C4 178.8(2) . . . . ?
C39 C40 C44 C45 65.3(3) . . . . ?
C39 C40 C44 C46 -57.3(3) . . . . ?
C41 C36 C37 C38 179.8(3) . . . . ?
C10 C6 C5 C4 -178.8(3) . . . . ?
C5 C6 C10 C12 45.6(4) . . . . ?
C5 C6 C10 C11 -79.0(4) . . . . ?
C61 C57 C56 C55 -177.8(3) . . . . ?
C54 C53 C58 C59 51.1(3) . . . . ?
C54 C53 C58 C60 -73.0(3) . . . . ?
C54 C55 C56 C57 -1.2(5) . . . . ?
C56 C57 C61 C63 69.3(4) . . . . ?
C56 C57 C61 C62 -54.4(4) . . . . ?
C56 C55 C54 C53 0.1(4) . . . . ?
C34 O1 C33 Al1 -179.1(2) . . . . ?
C34 O1 C33 C32 1.2(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 220 electrons were 
found in a volume of 1736Å^3 in 1 void per unit cell. 
This is consistent with the presence of 
0.6[C5H12] per Asymmetric Unit 
which account for 202 electrons 
per unit cell.
;
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 0.500 333.5 54.4 '1.2 pentane'
2 -0.074 0.242 0.251 40.8 0.0 ?
3 0.000 0.500 0.000 333.5 54.2 '1.2 pentane'
4 -0.074 0.258 0.751 40.8 0.0 ?
5 0.074 0.742 0.249 40.8 0.0 ?
6 0.074 0.758 0.749 40.8 0.0 ?
7 0.250 0.640 0.000 17.9 1.1 ?
8 0.250 0.860 0.500 17.9 1.1 ?
9 0.500 0.000 0.500 333.5 53.7 '1.2 pentane'
10 0.500 0.500 0.000 333.5 53.7 '1.2 pentane'
11 0.426 0.758 0.251 40.8 0.0 ?
12 0.426 0.742 0.751 40.8 0.0 ?
13 0.574 0.242 0.749 40.8 0.0 ?
14 0.574 0.258 0.249 40.8 0.0 ?
15 0.750 0.140 0.500 17.9 1.1 ?
16 0.750 0.360 0.000 17.9 1.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.364
_oxdiff_exptl_absorpt_empirical_full_min 0.812
_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_2d
_database_code_depnum_ccdc_archive 'CCDC 2293035'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H47 Al N2 S, C7 H8'
_chemical_formula_sum            'C44 H55 Al N2 S'
_chemical_formula_weight         670.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

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

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

_cell_length_a                   10.5463(4)
_cell_length_b                   22.1504(10)
_cell_length_c                   17.064(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3986.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2175
_cell_measurement_theta_min      3.9880
_cell_measurement_theta_max      70.7590

_exptl_crystal_description       needles
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    1.157
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
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   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            12687
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.991
_diffrn_reflns_theta_max         73.619
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4049
_reflns_number_gt                2400
_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_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)+(0.1428P)²+2.6481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4049
_refine_ls_number_parameters     240
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0963
_refine_ls_wR_factor_ref         0.3128
_refine_ls_wR_factor_gt          0.2744
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.004
_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 0.37448(15) 0.34963(6) 0.250000 0.0850(8) Uani 1 2 d S T P . .
N1 N 0.4283(3) 0.40007(13) 0.1672(3) 0.0851(14) Uani 1 1 d . . . . .
C1 C 0.4320(4) 0.46109(16) 0.1773(4) 0.0846(17) Uani 1 1 d . . . . .
C2 C 0.4234(5) 0.4875(2) 0.250000 0.082(2) Uani 1 2 d S T P . .
H2A H 0.409679 0.529877 0.250001 0.098 Uiso 1 2 calc R U P . .
C3 C 0.4495(5) 0.50150(19) 0.1077(4) 0.102(2) Uani 1 1 d . . . . .
H3A H 0.510669 0.483247 0.071548 0.154 Uiso 1 1 calc R U . . .
H3B H 0.481185 0.540866 0.125115 0.154 Uiso 1 1 calc R U . . .
H3C H 0.368038 0.506827 0.080920 0.154 Uiso 1 1 calc R U . . .
C4 C 0.4557(4) 0.37520(17) 0.0905(4) 0.0872(17) Uani 1 1 d . . . . .
C5 C 0.5808(5) 0.3575(2) 0.0737(5) 0.104(2) Uani 1 1 d . . . . .
C6 C 0.6052(7) 0.3331(3) 0.0006(6) 0.129(3) Uani 1 1 d . . . . .
H6A H 0.689716 0.321889 -0.012077 0.155 Uiso 1 1 calc R U . . .
C7 C 0.5125(7) 0.3245(3) -0.0536(5) 0.120(2) Uani 1 1 d . . . . .
H7A H 0.532525 0.307199 -0.103079 0.143 Uiso 1 1 calc R U . . .
C8 C 0.3897(5) 0.3408(2) -0.0369(5) 0.104(2) Uani 1 1 d . . . . .
H8A H 0.324873 0.334921 -0.074772 0.125 Uiso 1 1 calc R U . . .
C9 C 0.3604(5) 0.3658(2) 0.0351(4) 0.0981(19) Uani 1 1 d . . . . .
C10 C 0.6865(5) 0.3648(4) 0.1333(6) 0.141(3) Uani 1 1 d . . . . .
H10A H 0.646018 0.369339 0.185961 0.170 Uiso 1 1 calc R U . . .
C11 C 0.7747(6) 0.3101(4) 0.1373(6) 0.160(4) Uani 1 1 d . . . . .
H11A H 0.724113 0.273062 0.139719 0.240 Uiso 1 1 calc R U . . .
H11B H 0.827944 0.313044 0.184262 0.240 Uiso 1 1 calc R U . . .
H11C H 0.828730 0.309220 0.090608 0.240 Uiso 1 1 calc R U . . .
C12 C 0.7643(7) 0.4211(4) 0.1182(7) 0.183(5) Uani 1 1 d . . . . .
H12A H 0.803116 0.418572 0.066179 0.275 Uiso 1 1 calc R U . . .
H12B H 0.830825 0.424464 0.158071 0.275 Uiso 1 1 calc R U . . .
H12C H 0.709123 0.456647 0.120752 0.275 Uiso 1 1 calc R U . . .
C13 C 0.2229(5) 0.3829(4) 0.0523(5) 0.134(3) Uani 1 1 d . . . . .
H13A H 0.218149 0.399336 0.106815 0.161 Uiso 1 1 calc R U . . .
C14 C 0.1775(8) 0.4332(6) -0.0062(6) 0.187(5) Uani 1 1 d . . . . .
H14A H 0.227810 0.469884 0.001873 0.281 Uiso 1 1 calc R U . . .
H14B H 0.087732 0.442120 0.003105 0.281 Uiso 1 1 calc R U . . .
H14C H 0.188647 0.419037 -0.060203 0.281 Uiso 1 1 calc R U . . .
C15 C 0.1369(8) 0.3276(6) 0.0472(7) 0.223(7) Uani 1 1 d . . . . .
H15A H 0.134615 0.312974 -0.007050 0.334 Uiso 1 1 calc R U . . .
H15B H 0.050966 0.338530 0.063819 0.334 Uiso 1 1 calc R U . . .
H15C H 0.169775 0.295669 0.081375 0.334 Uiso 1 1 calc R U . . .
S21 S 0.47199(12) 0.26100(6) 0.250000 0.0993(8) Uani 1 2 d S T P . .
C22 C 0.3511(5) 0.2045(2) 0.250000 0.082(2) Uani 1 2 d S T P . .
C23 C 0.3982(6) 0.1454(3) 0.250000 0.097(3) Uani 1 2 d S T P . .
H23A H 0.487358 0.139278 0.250000 0.117 Uiso 1 2 calc R U P . .
C24 C 0.3197(6) 0.0963(3) 0.250000 0.104(3) Uani 1 2 d S T P . .
H24A H 0.354353 0.056702 0.250000 0.125 Uiso 1 2 calc R U P . .
C25 C 0.1914(7) 0.1044(3) 0.250000 0.114(3) Uani 1 2 d S T P . .
H25A H 0.136114 0.070520 0.250000 0.137 Uiso 1 2 calc R U P . .
C26 C 0.1430(6) 0.1622(3) 0.250000 0.109(3) Uani 1 2 d S T P . .
H26A H 0.053461 0.167082 0.250000 0.131 Uiso 1 2 calc R U P . .
C27 C 0.2200(5) 0.2151(3) 0.250000 0.094(3) Uani 1 2 d S T P . .
C28 C 0.1520(5) 0.2720(3) 0.250000 0.105(3) Uani 1 2 d S T P . .
H28A H 0.062058 0.269360 0.250000 0.126 Uiso 1 2 calc R U P . .
C29 C 0.1998(5) 0.3265(2) 0.250000 0.087(2) Uani 1 2 d S T P . .
H29A H 0.140132 0.358641 0.250000 0.104 Uiso 1 2 calc R U P . .
C30 C 0.213(2) 0.6506(8) 0.1940(11) 0.092(5) Uiso 0.296(7) 1 d D U P A -1
H30A H 0.236822 0.680719 0.233388 0.138 Uiso 0.296(7) 1 calc R U P A -1
H30B H 0.287438 0.640079 0.162435 0.138 Uiso 0.296(7) 1 calc R U P A -1
H30C H 0.146934 0.667296 0.159863 0.138 Uiso 0.296(7) 1 calc R U P A -1
C31 C 0.1651(11) 0.5967(3) 0.2329(6) 0.074(4) Uiso 0.296(7) 1 d DG . P A -1
C32 C 0.1250(12) 0.5474(4) 0.1891(5) 0.082(7) Uiso 0.296(7) 1 d DG U P A -1
H32A H 0.127188 0.549039 0.133467 0.099 Uiso 0.296(7) 1 calc R U P A -1
C33 C 0.0818(9) 0.4956(3) 0.2266(6) 0.053(3) Uiso 0.296(7) 1 d G . P A -1
H33A H 0.054411 0.461920 0.196658 0.063 Uiso 0.296(7) 1 calc R U P A -1
C34 C 0.0786(13) 0.4932(4) 0.3080(6) 0.122(10) Uiso 0.296(7) 1 d G U P A -1
H34A H 0.049061 0.457850 0.333650 0.147 Uiso 0.296(7) 1 calc R U P A -1
C35 C 0.1187(15) 0.5426(5) 0.3518(5) 0.095(6) Uiso 0.296(7) 1 d G . P A -1
H35A H 0.116488 0.540899 0.407452 0.114 Uiso 0.296(7) 1 calc R U P A -1
C36 C 0.1619(11) 0.5943(4) 0.3143(6) 0.063(4) Uiso 0.296(7) 1 d DG U P A -1
H36A H 0.189265 0.628019 0.344263 0.076 Uiso 0.296(7) 1 calc R U P A -1
C30' C 0.084(3) 0.5041(11) 0.3249(15) 0.085(7) Uiso 0.204(7) 1 d D U P A -2
H30D H 0.047989 0.470043 0.295584 0.127 Uiso 0.204(7) 1 calc R U P A -2
H30E H 0.156673 0.490240 0.355554 0.127 Uiso 0.204(7) 1 calc R U P A -2
H30F H 0.019074 0.520478 0.360315 0.127 Uiso 0.204(7) 1 calc R U P A -2
C31' C 0.1240(16) 0.5508(6) 0.2705(9) 0.079(7) Uiso 0.204(7) 1 d DG . P A -2
C32' C 0.1776(17) 0.6034(7) 0.3001(10) 0.073(8) Uiso 0.204(7) 1 d DG U P A -2
H32B H 0.186476 0.608575 0.355044 0.088 Uiso 0.204(7) 1 calc R U P A -2
C33' C 0.2184(18) 0.6483(6) 0.2491(15) 0.104(7) Uiso 0.204(7) 1 d G U P A -2
H33B H 0.255058 0.684299 0.269333 0.124 Uiso 0.204(7) 1 calc R U P A -2
C34' C 0.205(2) 0.6407(9) 0.1687(14) 0.132(12) Uiso 0.204(7) 1 d G U P A -2
H34B H 0.233292 0.671473 0.133880 0.159 Uiso 0.204(7) 1 calc R U P A -2
C35' C 0.152(2) 0.5881(11) 0.1391(9) 0.112(10) Uiso 0.204(7) 1 d G . P A -2
H35B H 0.142944 0.582922 0.084137 0.134 Uiso 0.204(7) 1 calc R U P A -2
C36' C 0.1110(19) 0.5431(8) 0.1900(10) 0.093(11) Uiso 0.204(7) 1 d DG U P A -2
H36B H 0.074361 0.507197 0.169847 0.112 Uiso 0.204(7) 1 calc R U P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.888(4) . ?
Al1 N1 1.888(4) 6_556 ?
Al1 C29 1.913(5) . ?
Al1 S21 2.2162(19) . ?
N1 C1 1.363(5) . ?
N1 C4 1.449(7) . ?
C1 C2 1.375(6) . ?
C1 C3 1.498(8) . ?
C4 C9 1.396(8) . ?
C4 C5 1.406(6) . ?
C5 C6 1.384(10) . ?
C5 C10 1.517(11) . ?
C6 C7 1.360(11) . ?
C7 C8 1.375(8) . ?
C8 C9 1.381(9) . ?
C9 C13 1.528(8) . ?
C10 C12 1.515(11) . ?
C10 C11 1.528(10) . ?
C13 C15 1.527(12) . ?
C13 C14 1.572(13) . ?
S21 C22 1.786(5) . ?
C22 C23 1.400(8) . ?
C22 C27 1.402(8) . ?
C23 C24 1.367(8) . ?
C24 C25 1.365(9) . ?
C25 C26 1.380(10) . ?
C26 C27 1.425(8) . ?
C27 C28 1.451(9) . ?
C28 C29 1.308(8) . ?
C30 C31 1.457(16) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C30' C31' 1.453(18) . ?
C31' C32' 1.3900 . ?
C31' C36' 1.3900 . ?
C32' C33' 1.3900 . ?
C33' C34' 1.3900 . ?
C34' C35' 1.3900 . ?
C35' C36' 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N1 96.8(3) . 6_556 ?
N1 Al1 C29 116.62(16) . . ?
N1 Al1 C29 116.62(16) 6_556 . ?
N1 Al1 S21 112.63(12) . . ?
N1 Al1 S21 112.63(12) 6_556 . ?
C29 Al1 S21 102.10(18) . . ?
C1 N1 C4 119.0(4) . . ?
C1 N1 Al1 120.1(4) . . ?
C4 N1 Al1 120.7(2) . . ?
N1 C1 C2 122.2(5) . . ?
N1 C1 C3 119.8(5) . . ?
C2 C1 C3 118.0(4) . . ?
C1 C2 C1 129.0(5) . 6_556 ?
C9 C4 C5 119.7(6) . . ?
C9 C4 N1 121.7(4) . . ?
C5 C4 N1 118.5(5) . . ?
C6 C5 C4 117.9(6) . . ?
C6 C5 C10 120.6(6) . . ?
C4 C5 C10 121.6(7) . . ?
C7 C6 C5 122.3(6) . . ?
C6 C7 C8 119.9(7) . . ?
C7 C8 C9 120.1(7) . . ?
C8 C9 C4 120.1(5) . . ?
C8 C9 C13 118.9(6) . . ?
C4 C9 C13 121.0(6) . . ?
C12 C10 C5 111.8(7) . . ?
C12 C10 C11 109.3(5) . . ?
C5 C10 C11 113.2(7) . . ?
C15 C13 C9 110.7(8) . . ?
C15 C13 C14 110.6(8) . . ?
C9 C13 C14 110.0(6) . . ?
C22 S21 Al1 106.82(18) . . ?
C23 C22 C27 120.3(5) . . ?
C23 C22 S21 113.7(4) . . ?
C27 C22 S21 125.9(4) . . ?
C24 C23 C22 122.0(6) . . ?
C25 C24 C23 119.7(6) . . ?
C24 C25 C26 119.3(5) . . ?
C25 C26 C27 123.5(6) . . ?
C22 C27 C26 115.2(5) . . ?
C22 C27 C28 129.2(5) . . ?
C26 C27 C28 115.6(5) . . ?
C29 C28 C27 127.7(5) . . ?
C28 C29 Al1 128.2(5) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C30 120.3(7) . . ?
C36 C31 C30 119.7(7) . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C32' C31' C36' 120.0 . . ?
C32' C31' C30' 118.9(8) . . ?
C36' C31' C30' 121.1(8) . . ?
C31' C32' C33' 120.0 . . ?
C34' C33' C32' 120.0 . . ?
C33' C34' C35' 120.0 . . ?
C34' C35' C36' 120.0 . . ?
C35' C36' C31' 120.0 . . ?

_refine_diff_density_max         0.534
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.053


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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2293036'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H86 Al2 N4 S'
_chemical_formula_sum            'C62 H86 Al2 N4 S'
_chemical_formula_weight         973.36

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   23.1152(5)
_cell_length_b                   13.6692(3)
_cell_length_c                   18.0823(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5713.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2523
_cell_measurement_theta_min      4.4620
_cell_measurement_theta_max      72.2120

_exptl_crystal_description       needles
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    1.101
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
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   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            11662
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.483
_diffrn_reflns_theta_max         73.776
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.636
_diffrn_reflns_point_group_measured_fraction_full 0.659
_reflns_number_total             7346
_reflns_number_gt                5561
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.278
_reflns_Friedel_fraction_max     0.286
_reflns_Friedel_fraction_full    0.309

_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_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)+(0.0178P)²+0.3637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000108(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Classical Flack method preferred over Parsons because s.u. lower. 
;
_refine_ls_abs_structure_Flack   -0.05(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7346
_refine_ls_number_parameters     643
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.081
_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 0.32748(6) 0.23646(10) 0.37172(8) 0.0208(3) Uani 1 1 d . . . . .
Al2 Al 0.47618(6) 0.18780(10) 0.41390(8) 0.0188(3) Uani 1 1 d . . . . .
N1 N 0.28236(16) 0.3564(3) 0.3733(2) 0.0239(9) Uani 1 1 d . . . . .
C1 C 0.2288(2) 0.3542(4) 0.3444(3) 0.0293(12) Uani 1 1 d . . . . .
C2 C 0.1985(2) 0.2671(4) 0.3328(3) 0.0301(12) Uani 1 1 d . . . . .
H2A H 0.166186 0.270706 0.300468 0.036 Uiso 1 1 calc R U . . .
C3 C 0.2103(2) 0.1751(4) 0.3633(3) 0.0254(11) Uani 1 1 d . . . . .
N3 N 0.26218(17) 0.1497(3) 0.3902(2) 0.0238(9) Uani 1 1 d . . . . .
C4 C 0.1983(3) 0.4473(4) 0.3225(4) 0.0382(15) Uani 1 1 d . . . . .
H4A H 0.210246 0.500423 0.355552 0.057 Uiso 1 1 calc R U . . .
H4B H 0.156372 0.437941 0.326246 0.057 Uiso 1 1 calc R U . . .
H4C H 0.208483 0.464120 0.271442 0.057 Uiso 1 1 calc R U . . .
C5 C 0.1592(2) 0.1051(4) 0.3644(4) 0.0374(14) Uani 1 1 d . . . . .
H5A H 0.153137 0.078355 0.314724 0.056 Uiso 1 1 calc R U . . .
H5B H 0.124333 0.140308 0.380174 0.056 Uiso 1 1 calc R U . . .
H5C H 0.167033 0.051593 0.399032 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3037(2) 0.4503(4) 0.3974(3) 0.0287(12) Uani 1 1 d . . . . .
C7 C 0.2944(2) 0.4778(4) 0.4720(3) 0.0298(13) Uani 1 1 d . . . . .
C8 C 0.3126(3) 0.5693(4) 0.4948(4) 0.0389(14) Uani 1 1 d . . . . .
H8A H 0.305301 0.589253 0.544312 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3412(3) 0.6329(4) 0.4474(4) 0.0437(16) Uani 1 1 d . . . . .
H9A H 0.354631 0.694418 0.464788 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3501(3) 0.6055(4) 0.3746(4) 0.0372(14) Uani 1 1 d . . . . .
H10A H 0.369727 0.648795 0.341962 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3306(2) 0.5152(4) 0.3483(3) 0.0312(12) Uani 1 1 d . . . . .
C12 C 0.2622(3) 0.4127(4) 0.5256(3) 0.0350(13) Uani 1 1 d . . . . .
H12A H 0.264263 0.344379 0.506112 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2888(3) 0.4121(5) 0.6031(4) 0.0478(17) Uani 1 1 d . . . . .
H13A H 0.286017 0.477722 0.624714 0.072 Uiso 1 1 calc R U . . .
H13B H 0.329545 0.392776 0.599955 0.072 Uiso 1 1 calc R U . . .
H13C H 0.267843 0.365479 0.634387 0.072 Uiso 1 1 calc R U . . .
C14 C 0.1983(3) 0.4419(5) 0.5283(4) 0.0476(17) Uani 1 1 d . . . . .
H14A H 0.178114 0.401152 0.564656 0.071 Uiso 1 1 calc R U . . .
H14B H 0.180919 0.432421 0.479443 0.071 Uiso 1 1 calc R U . . .
H14C H 0.195066 0.510854 0.542611 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3379(3) 0.4912(4) 0.2671(3) 0.0343(13) Uani 1 1 d . . . . .
H15A H 0.312089 0.434638 0.255218 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3207(4) 0.5769(5) 0.2168(4) 0.0550(19) Uani 1 1 d . . . . .
H16A H 0.280679 0.595913 0.227240 0.082 Uiso 1 1 calc R U . . .
H16B H 0.324093 0.556868 0.164938 0.082 Uiso 1 1 calc R U . . .
H16C H 0.346435 0.632521 0.226146 0.082 Uiso 1 1 calc R U . . .
C17 C 0.4005(3) 0.4600(6) 0.2514(4) 0.0514(18) Uani 1 1 d . . . . .
H17A H 0.403603 0.436824 0.200312 0.077 Uiso 1 1 calc R U . . .
H17B H 0.411449 0.407270 0.285359 0.077 Uiso 1 1 calc R U . . .
H17C H 0.426327 0.516019 0.258663 0.077 Uiso 1 1 calc R U . . .
C18 C 0.2674(2) 0.0540(4) 0.4247(3) 0.0236(11) Uani 1 1 d . . . . .
C19 C 0.2696(2) -0.0316(4) 0.3820(3) 0.0257(11) Uani 1 1 d . . . . .
C20 C 0.2728(2) -0.1214(4) 0.4174(4) 0.0326(13) Uani 1 1 d . . . . .
H20A H 0.273774 -0.179562 0.388675 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2746(2) -0.1280(4) 0.4940(3) 0.0323(13) Uani 1 1 d . . . . .
H21A H 0.276828 -0.190011 0.517637 0.039 Uiso 1 1 calc R U . . .
C22 C 0.2731(2) -0.0426(4) 0.5356(3) 0.0331(13) Uani 1 1 d . . . . .
H22A H 0.274479 -0.046904 0.587958 0.040 Uiso 1 1 calc R U . . .
C23 C 0.2696(2) 0.0494(4) 0.5024(3) 0.0262(12) Uani 1 1 d . . . . .
C24 C 0.2653(2) -0.0321(4) 0.2969(3) 0.0317(13) Uani 1 1 d . . . . .
H24A H 0.256749 0.036013 0.279863 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2167(3) -0.0996(5) 0.2695(3) 0.0441(16) Uani 1 1 d . . . . .
H25A H 0.226358 -0.167679 0.281320 0.066 Uiso 1 1 calc R U . . .
H25B H 0.212372 -0.092498 0.215874 0.066 Uiso 1 1 calc R U . . .
H25C H 0.180296 -0.081871 0.293893 0.066 Uiso 1 1 calc R U . . .
C26 C 0.3225(3) -0.0650(5) 0.2620(3) 0.0389(14) Uani 1 1 d . . . . .
H26A H 0.353504 -0.020555 0.277402 0.058 Uiso 1 1 calc R U . . .
H26B H 0.318933 -0.063793 0.208038 0.058 Uiso 1 1 calc R U . . .
H26C H 0.331543 -0.131576 0.278375 0.058 Uiso 1 1 calc R U . . .
C27 C 0.2647(2) 0.1408(4) 0.5501(3) 0.0283(12) Uani 1 1 d . . . . .
H27A H 0.284993 0.194825 0.523337 0.034 Uiso 1 1 calc R U . . .
C28 C 0.2934(3) 0.1303(5) 0.6252(3) 0.0521(19) Uani 1 1 d . . . . .
H28A H 0.271847 0.082841 0.655083 0.078 Uiso 1 1 calc R U . . .
H28B H 0.293616 0.193800 0.650341 0.078 Uiso 1 1 calc R U . . .
H28C H 0.333261 0.107428 0.618699 0.078 Uiso 1 1 calc R U . . .
C29 C 0.2013(3) 0.1722(5) 0.5600(4) 0.0463(17) Uani 1 1 d . . . . .
H29A H 0.183752 0.183379 0.511352 0.069 Uiso 1 1 calc R U . . .
H29B H 0.199703 0.232664 0.588998 0.069 Uiso 1 1 calc R U . . .
H29C H 0.179975 0.120519 0.585859 0.069 Uiso 1 1 calc R U . . .
N31 N 0.51176(17) 0.1098(3) 0.4907(2) 0.0216(9) Uani 1 1 d . . . . .
C31 C 0.5694(2) 0.1012(4) 0.4951(3) 0.0223(10) Uani 1 1 d . . . . .
C32 C 0.6075(2) 0.1609(4) 0.4566(3) 0.0278(11) Uani 1 1 d . . . . .
H32A H 0.646501 0.139451 0.453535 0.033 Uiso 1 1 calc R U . . .
C33 C 0.5940(2) 0.2498(4) 0.4219(3) 0.0238(10) Uani 1 1 d . . . . .
N33 N 0.54097(17) 0.2781(3) 0.4051(2) 0.0213(9) Uani 1 1 d . . . . .
C34 C 0.5962(2) 0.0250(4) 0.5448(4) 0.0385(15) Uani 1 1 d . . . . .
H34A H 0.638413 0.027173 0.539830 0.058 Uiso 1 1 calc R U . . .
H34B H 0.582177 -0.040019 0.530612 0.058 Uiso 1 1 calc R U . . .
H34C H 0.585492 0.038283 0.596271 0.058 Uiso 1 1 calc R U . . .
C35 C 0.6457(2) 0.3152(4) 0.4062(4) 0.0334(13) Uani 1 1 d . . . . .
H35A H 0.650399 0.322584 0.352644 0.050 Uiso 1 1 calc R U . . .
H35B H 0.680614 0.285715 0.427237 0.050 Uiso 1 1 calc R U . . .
H35C H 0.639280 0.379618 0.428617 0.050 Uiso 1 1 calc R U . . .
C36 C 0.4786(2) 0.0540(4) 0.5442(3) 0.0247(11) Uani 1 1 d . . . . .
C37 C 0.4675(2) 0.0958(4) 0.6140(3) 0.0271(12) Uani 1 1 d . . . . .
C38 C 0.4374(3) 0.0384(5) 0.6659(3) 0.0359(14) Uani 1 1 d . . . . .
H38A H 0.429837 0.064395 0.713632 0.043 Uiso 1 1 calc R U . . .
C39 C 0.4189(3) -0.0542(4) 0.6490(4) 0.0380(14) Uani 1 1 d . . . . .
H39A H 0.398348 -0.091433 0.684728 0.046 Uiso 1 1 calc R U . . .
C40 C 0.4299(2) -0.0933(4) 0.5800(3) 0.0324(13) Uani 1 1 d . . . . .
H40A H 0.415747 -0.156630 0.568111 0.039 Uiso 1 1 calc R U . . .
C41 C 0.4618(2) -0.0408(4) 0.5273(3) 0.0244(11) Uani 1 1 d . . . . .
C42 C 0.4870(3) 0.1974(4) 0.6349(3) 0.0327(13) Uani 1 1 d . . . . .
H42A H 0.504328 0.228641 0.590080 0.039 Uiso 1 1 calc R U . . .
C43 C 0.4369(3) 0.2610(5) 0.6605(4) 0.0465(16) Uani 1 1 d . . . . .
H43A H 0.407629 0.264403 0.621409 0.070 Uiso 1 1 calc R U . . .
H43B H 0.451060 0.326932 0.671569 0.070 Uiso 1 1 calc R U . . .
H43C H 0.419690 0.232493 0.705154 0.070 Uiso 1 1 calc R U . . .
C44 C 0.5339(4) 0.1946(6) 0.6961(5) 0.072(3) Uani 1 1 d . . . . .
H44A H 0.545174 0.261528 0.709059 0.108 Uiso 1 1 calc R U . . .
H44B H 0.567813 0.158831 0.677942 0.108 Uiso 1 1 calc R U . . .
H44C H 0.518425 0.161564 0.739930 0.108 Uiso 1 1 calc R U . . .
C45 C 0.4761(2) -0.0897(4) 0.4541(3) 0.0325(12) Uani 1 1 d . . . . .
H45A H 0.504095 -0.046804 0.427004 0.039 Uiso 1 1 calc R U . . .
C46 C 0.5045(3) -0.1900(4) 0.4647(5) 0.0513(18) Uani 1 1 d . . . . .
H46A H 0.477029 -0.234503 0.488579 0.077 Uiso 1 1 calc R U . . .
H46B H 0.538961 -0.183068 0.495865 0.077 Uiso 1 1 calc R U . . .
H46C H 0.515719 -0.216599 0.416445 0.077 Uiso 1 1 calc R U . . .
C47 C 0.4219(3) -0.0995(5) 0.4069(4) 0.0442(15) Uani 1 1 d . . . . .
H47A H 0.432380 -0.125444 0.358130 0.066 Uiso 1 1 calc R U . . .
H47B H 0.403785 -0.035192 0.401046 0.066 Uiso 1 1 calc R U . . .
H47C H 0.394740 -0.144275 0.431034 0.066 Uiso 1 1 calc R U . . .
C48 C 0.5347(2) 0.3773(3) 0.3758(3) 0.0218(10) Uani 1 1 d . . . . .
C49 C 0.5485(2) 0.3973(4) 0.3019(3) 0.0247(11) Uani 1 1 d . . . . .
C50 C 0.5469(3) 0.4942(4) 0.2790(3) 0.0306(12) Uani 1 1 d . . . . .
H50A H 0.556351 0.509732 0.229246 0.037 Uiso 1 1 calc R U . . .
C51 C 0.5318(3) 0.5689(4) 0.3272(4) 0.0370(14) Uani 1 1 d . . . . .
H51A H 0.531326 0.634867 0.310632 0.044 Uiso 1 1 calc R U . . .
C52 C 0.5175(2) 0.5468(4) 0.3993(3) 0.0312(13) Uani 1 1 d . . . . .
H52A H 0.506767 0.598110 0.431994 0.037 Uiso 1 1 calc R U . . .
C53 C 0.5184(2) 0.4506(4) 0.4251(3) 0.0271(12) Uani 1 1 d . . . . .
C54 C 0.5632(2) 0.3190(4) 0.2451(3) 0.0309(12) Uani 1 1 d . . . . .
H54A H 0.566473 0.255061 0.271659 0.037 Uiso 1 1 calc R U . . .
C55 C 0.6210(3) 0.3383(5) 0.2054(4) 0.0442(16) Uani 1 1 d . . . . .
H55A H 0.628930 0.284973 0.170612 0.066 Uiso 1 1 calc R U . . .
H55B H 0.652243 0.342051 0.241907 0.066 Uiso 1 1 calc R U . . .
H55C H 0.618661 0.400310 0.178265 0.066 Uiso 1 1 calc R U . . .
C56 C 0.5146(3) 0.3099(4) 0.1884(3) 0.0370(14) Uani 1 1 d . . . . .
H56A H 0.510877 0.371529 0.161135 0.055 Uiso 1 1 calc R U . . .
H56B H 0.478197 0.295377 0.213800 0.055 Uiso 1 1 calc R U . . .
H56C H 0.523685 0.256889 0.153758 0.055 Uiso 1 1 calc R U . . .
C57 C 0.5040(2) 0.4286(4) 0.5057(3) 0.0290(12) Uani 1 1 d . . . . .
H57A H 0.494509 0.357406 0.509356 0.035 Uiso 1 1 calc R U . . .
C58 C 0.4510(3) 0.4858(5) 0.5322(4) 0.0420(15) Uani 1 1 d . . . . .
H58A H 0.441012 0.465481 0.582541 0.063 Uiso 1 1 calc R U . . .
H58B H 0.418280 0.472702 0.499123 0.063 Uiso 1 1 calc R U . . .
H58C H 0.459692 0.556006 0.531751 0.063 Uiso 1 1 calc R U . . .
C59 C 0.5550(3) 0.4480(6) 0.5558(3) 0.0474(17) Uani 1 1 d . . . . .
H59A H 0.564461 0.517919 0.554778 0.071 Uiso 1 1 calc R U . . .
H59B H 0.588463 0.410212 0.538592 0.071 Uiso 1 1 calc R U . . .
H59C H 0.545353 0.428526 0.606445 0.071 Uiso 1 1 calc R U . . .
S61 S 0.39403(5) 0.24631(10) 0.45880(7) 0.0243(2) Uani 1 1 d . . . . .
C62 C 0.3511(2) 0.2125(4) 0.2694(3) 0.0282(12) Uani 1 1 d . . . . .
H62A H 0.325147 0.242743 0.235755 0.034 Uiso 1 1 calc R U . . .
C63 C 0.3934(2) 0.1656(4) 0.2332(3) 0.0290(12) Uani 1 1 d . . . . .
H63A H 0.390200 0.169281 0.180884 0.035 Uiso 1 1 calc R U . . .
C64 C 0.4441(2) 0.1092(4) 0.2589(3) 0.0286(12) Uani 1 1 d . . . . .
H64A H 0.457516 0.062158 0.224270 0.034 Uiso 1 1 calc R U . . .
C65 C 0.4745(2) 0.1116(4) 0.3209(3) 0.0268(11) Uani 1 1 d . . . . .
H65A H 0.503857 0.062978 0.320745 0.032 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 N1 1.943(4) . ?
Al1 N3 1.948(4) . ?
Al1 C62 1.957(5) . ?
Al1 S61 2.2054(18) . ?
Al2 N31 1.934(4) . ?
Al2 N33 1.947(4) . ?
Al2 C65 1.977(6) . ?
Al2 S61 2.2147(17) . ?
N1 C1 1.344(7) . ?
N1 C6 1.443(7) . ?
C1 C2 1.397(8) . ?
C1 C4 1.507(7) . ?
C2 C3 1.400(8) . ?
C3 N3 1.340(6) . ?
C3 C5 1.520(7) . ?
N3 C18 1.455(7) . ?
C6 C11 1.402(8) . ?
C6 C7 1.415(8) . ?
C7 C8 1.384(8) . ?
C7 C12 1.512(8) . ?
C8 C9 1.388(9) . ?
C9 C10 1.385(9) . ?
C10 C11 1.398(8) . ?
C11 C15 1.515(8) . ?
C12 C13 1.530(9) . ?
C12 C14 1.531(8) . ?
C15 C17 1.534(9) . ?
C15 C16 1.535(8) . ?
C18 C19 1.402(7) . ?
C18 C23 1.407(7) . ?
C19 C20 1.386(8) . ?
C19 C24 1.542(8) . ?
C20 C21 1.389(8) . ?
C21 C22 1.389(9) . ?
C22 C23 1.396(8) . ?
C23 C27 1.522(8) . ?
C24 C26 1.532(8) . ?
C24 C25 1.536(8) . ?
C27 C28 1.519(8) . ?
C27 C29 1.538(8) . ?
N31 C31 1.339(6) . ?
N31 C36 1.451(6) . ?
C31 C32 1.387(7) . ?
C31 C34 1.510(7) . ?
C32 C33 1.403(7) . ?
C33 N33 1.320(6) . ?
C33 C35 1.519(7) . ?
N33 C48 1.464(6) . ?
C36 C41 1.387(7) . ?
C36 C37 1.408(7) . ?
C37 C38 1.407(8) . ?
C37 C42 1.509(8) . ?
C38 C39 1.371(9) . ?
C39 C40 1.381(9) . ?
C40 C41 1.403(7) . ?
C41 C45 1.520(8) . ?
C42 C43 1.520(8) . ?
C42 C44 1.550(9) . ?
C45 C47 1.522(8) . ?
C45 C46 1.532(8) . ?
C48 C53 1.393(7) . ?
C48 C49 1.401(7) . ?
C49 C50 1.389(7) . ?
C49 C54 1.521(8) . ?
C50 C51 1.387(8) . ?
C51 C52 1.378(8) . ?
C52 C53 1.396(7) . ?
C53 C57 1.525(8) . ?
C54 C56 1.525(8) . ?
C54 C55 1.541(8) . ?
C57 C59 1.511(8) . ?
C57 C58 1.530(7) . ?
C62 C63 1.340(7) . ?
C63 C64 1.478(7) . ?
C64 C65 1.323(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N3 95.45(18) . . ?
N1 Al1 C62 107.8(2) . . ?
N3 Al1 C62 106.1(2) . . ?
N1 Al1 S61 108.22(14) . . ?
N3 Al1 S61 117.08(14) . . ?
C62 Al1 S61 119.37(17) . . ?
N31 Al2 N33 94.64(18) . . ?
N31 Al2 C65 109.2(2) . . ?
N33 Al2 C65 106.2(2) . . ?
N31 Al2 S61 107.50(14) . . ?
N33 Al2 S61 117.42(14) . . ?
C65 Al2 S61 119.02(18) . . ?
C1 N1 C6 116.9(4) . . ?
C1 N1 Al1 118.1(4) . . ?
C6 N1 Al1 124.9(3) . . ?
N1 C1 C2 122.6(5) . . ?
N1 C1 C4 120.9(5) . . ?
C2 C1 C4 116.5(5) . . ?
C1 C2 C3 127.5(5) . . ?
N3 C3 C2 123.3(5) . . ?
N3 C3 C5 121.9(5) . . ?
C2 C3 C5 114.8(5) . . ?
C3 N3 C18 117.5(4) . . ?
C3 N3 Al1 118.3(4) . . ?
C18 N3 Al1 123.8(3) . . ?
C11 C6 C7 120.2(5) . . ?
C11 C6 N1 121.5(5) . . ?
C7 C6 N1 118.3(5) . . ?
C8 C7 C6 118.6(6) . . ?
C8 C7 C12 119.3(6) . . ?
C6 C7 C12 122.0(5) . . ?
C7 C8 C9 121.7(6) . . ?
C10 C9 C8 119.3(6) . . ?
C9 C10 C11 120.9(6) . . ?
C10 C11 C6 119.2(5) . . ?
C10 C11 C15 119.0(6) . . ?
C6 C11 C15 121.8(5) . . ?
C7 C12 C13 113.2(5) . . ?
C7 C12 C14 110.0(5) . . ?
C13 C12 C14 111.1(5) . . ?
C11 C15 C17 110.1(5) . . ?
C11 C15 C16 112.3(5) . . ?
C17 C15 C16 110.3(6) . . ?
C19 C18 C23 120.8(5) . . ?
C19 C18 N3 121.2(5) . . ?
C23 C18 N3 118.1(5) . . ?
C20 C19 C18 119.1(5) . . ?
C20 C19 C24 117.4(5) . . ?
C18 C19 C24 123.4(5) . . ?
C19 C20 C21 121.3(6) . . ?
C22 C21 C20 118.9(6) . . ?
C21 C22 C23 121.8(5) . . ?
C22 C23 C18 118.1(6) . . ?
C22 C23 C27 120.0(5) . . ?
C18 C23 C27 121.8(5) . . ?
C26 C24 C25 108.8(5) . . ?
C26 C24 C19 110.9(5) . . ?
C25 C24 C19 111.8(5) . . ?
C28 C27 C23 113.4(5) . . ?
C28 C27 C29 109.8(5) . . ?
C23 C27 C29 111.5(5) . . ?
C31 N31 C36 116.1(4) . . ?
C31 N31 Al2 120.9(4) . . ?
C36 N31 Al2 122.9(3) . . ?
N31 C31 C32 123.4(5) . . ?
N31 C31 C34 120.3(5) . . ?
C32 C31 C34 116.3(4) . . ?
C31 C32 C33 126.3(4) . . ?
N33 C33 C32 124.3(4) . . ?
N33 C33 C35 120.9(5) . . ?
C32 C33 C35 114.8(4) . . ?
C33 N33 C48 116.6(4) . . ?
C33 N33 Al2 120.6(3) . . ?
C48 N33 Al2 122.7(3) . . ?
C41 C36 C37 121.7(5) . . ?
C41 C36 N31 119.4(5) . . ?
C37 C36 N31 118.7(5) . . ?
C38 C37 C36 117.5(5) . . ?
C38 C37 C42 119.5(5) . . ?
C36 C37 C42 123.0(5) . . ?
C39 C38 C37 121.4(6) . . ?
C38 C39 C40 120.1(6) . . ?
C39 C40 C41 120.8(5) . . ?
C36 C41 C40 118.4(5) . . ?
C36 C41 C45 122.8(5) . . ?
C40 C41 C45 118.8(5) . . ?
C37 C42 C43 112.1(5) . . ?
C37 C42 C44 111.4(5) . . ?
C43 C42 C44 109.3(5) . . ?
C41 C45 C47 110.4(5) . . ?
C41 C45 C46 112.2(5) . . ?
C47 C45 C46 110.1(5) . . ?
C53 C48 C49 122.2(5) . . ?
C53 C48 N33 117.5(5) . . ?
C49 C48 N33 120.2(4) . . ?
C50 C49 C48 117.6(5) . . ?
C50 C49 C54 118.4(5) . . ?
C48 C49 C54 123.9(5) . . ?
C51 C50 C49 121.5(5) . . ?
C52 C51 C50 119.6(5) . . ?
C51 C52 C53 121.3(5) . . ?
C48 C53 C52 117.8(5) . . ?
C48 C53 C57 121.9(5) . . ?
C52 C53 C57 120.2(5) . . ?
C49 C54 C56 110.4(5) . . ?
C49 C54 C55 112.8(5) . . ?
C56 C54 C55 109.8(5) . . ?
C59 C57 C53 111.5(5) . . ?
C59 C57 C58 110.4(5) . . ?
C53 C57 C58 111.9(5) . . ?
Al1 S61 Al2 108.32(8) . . ?
C63 C62 Al1 138.3(4) . . ?
C62 C63 C64 132.4(5) . . ?
C65 C64 C63 132.4(5) . . ?
C64 C65 Al2 138.0(5) . . ?

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.055



#===END




