# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 
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data_5a5a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1551251'
_audit_update_record             
;
2017-05-20 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_audit_creation_date             2017-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H30 Al N O S'
_chemical_formula_sum            'C23 H30 Al N O S'
_chemical_formula_weight         395.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4459(2)
_cell_length_b                   11.9742(3)
_cell_length_c                   18.4351(4)
_cell_angle_alpha                105.3540(10)
_cell_angle_beta                 90.0430(10)
_cell_angle_gamma                98.6420(10)
_cell_volume                     2196.35(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.62
_cell_measurement_theta_min      4.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0696 before and 0.0399 after correction. The Ratio of minimum to maximum transmission is 0.9342. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35972
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.635
_diffrn_reflns_theta_min         3.876
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8427
_reflns_number_total             8865
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         8865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.038
_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)+(0.0414P)²+0.8616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0801
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C28(H28), C26(H26), C3(H3), C9(H9), C10(H10), C12(H12), C11(H11),
 C33(H33), C32(H32), C35(H35), C34(H34)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C15(H15A,H15B,H15C), C42(H42A,H42B,H42C), C46(H46A,
 H46B,H46C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C),
 C44(H44A,H44B,H44C), C39(H39A,H39B,H39C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C19(H19A,H19B,H19C)
;
_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
S2 S 0.63755(2) 0.37551(2) 0.51475(2) 0.01417(7) Uani 1 1 d . . . . .
S1 S 0.54429(2) 0.32555(2) 0.74848(2) 0.01596(7) Uani 1 1 d . . . . .
Al1 Al 0.96566(3) 0.47642(3) 0.77016(2) 0.01366(8) Uani 1 1 d . . . . .
Al2 Al 0.21219(3) 0.24356(3) 0.48153(2) 0.01391(8) Uani 1 1 d . . . . .
O1 O 0.92026(7) 0.55191(7) 0.86028(4) 0.01794(16) Uani 1 1 d . . . . .
O2 O 0.25812(7) 0.17687(7) 0.38945(4) 0.01641(16) Uani 1 1 d . . . . .
N2 N 0.38950(9) 0.32135(8) 0.51511(5) 0.01381(18) Uani 1 1 d . . . . .
N1 N 0.78821(9) 0.39403(8) 0.73901(5) 0.01403(18) Uani 1 1 d . . . . .
C36 C 0.42438(10) 0.41526(9) 0.57883(6) 0.0144(2) Uani 1 1 d . . . . .
C6 C 0.68932(10) 0.52226(9) 0.84492(6) 0.0147(2) Uani 1 1 d . . . . .
C24 C 0.37150(10) 0.15268(9) 0.36242(6) 0.0129(2) Uani 1 1 d . . . . .
C13 C 0.75374(10) 0.29613(9) 0.67761(6) 0.0142(2) Uani 1 1 d . . . . .
C2 C 0.80261(10) 0.67947(9) 0.94784(6) 0.0151(2) Uani 1 1 d . . . . .
C5 C 0.56975(10) 0.55647(10) 0.86989(6) 0.0164(2) Uani 1 1 d . . . . .
H5 H 0.4917 0.5141 0.8435 0.020 Uiso 1 1 calc R . . . .
C1 C 0.80730(10) 0.58376(9) 0.88298(6) 0.0144(2) Uani 1 1 d . . . . .
C27 C 0.61434(10) 0.09373(9) 0.30713(6) 0.0137(2) Uani 1 1 d . . . . .
C28 C 0.60738(10) 0.16744(9) 0.37787(6) 0.0138(2) Uani 1 1 d . . . . .
H28 H 0.6844 0.1976 0.4086 0.017 Uiso 1 1 calc R . . . .
C26 C 0.49767(10) 0.05492(9) 0.26297(6) 0.0150(2) Uani 1 1 d . . . . .
H26 H 0.5015 0.0065 0.2133 0.018 Uiso 1 1 calc R . . . .
C37 C 0.25583(10) 0.04022(10) 0.23438(6) 0.0161(2) Uani 1 1 d . . . . .
C25 C 0.37796(10) 0.08257(9) 0.28707(6) 0.0139(2) Uani 1 1 d . . . . .
C4 C 0.56358(10) 0.64966(10) 0.93143(6) 0.0167(2) Uani 1 1 d . . . . .
C3 C 0.68207(11) 0.70862(10) 0.96906(6) 0.0167(2) Uani 1 1 d . . . . .
H3 H 0.6791 0.7728 1.0120 0.020 Uiso 1 1 calc R . . . .
C29 C 0.48857(10) 0.19939(9) 0.40593(6) 0.0130(2) Uani 1 1 d . . . . .
C31 C 0.55754(10) 0.45707(9) 0.58740(6) 0.0147(2) Uani 1 1 d . . . . .
C9 C 0.57309(11) 0.14622(10) 0.61716(6) 0.0178(2) Uani 1 1 d . . . . .
H9 H 0.4846 0.1119 0.6153 0.021 Uiso 1 1 calc R . . . .
C7 C 0.68759(10) 0.42194(9) 0.77995(6) 0.0141(2) Uani 1 1 d . . . . .
C14 C 0.92732(10) 0.74741(10) 0.99257(6) 0.0164(2) Uani 1 1 d . . . . .
C10 C 0.65676(11) 0.09927(10) 0.56355(6) 0.0193(2) Uani 1 1 d . . . . .
H10 H 0.6253 0.0310 0.5244 0.023 Uiso 1 1 calc R . . . .
C8 C 0.62330(10) 0.24603(9) 0.67420(6) 0.0148(2) Uani 1 1 d . . . . .
C12 C 0.83707(11) 0.24876(10) 0.62267(6) 0.0168(2) Uani 1 1 d . . . . .
H12 H 0.9255 0.2830 0.6242 0.020 Uiso 1 1 calc R . . . .
C22 C 1.07835(11) 0.36107(10) 0.77450(6) 0.0198(2) Uani 1 1 d . . . . .
H22A H 1.1524 0.3990 0.8096 0.030 Uiso 1 1 calc GR . . . .
H22B H 1.1096 0.3293 0.7243 0.030 Uiso 1 1 calc GR . . . .
H22C H 1.0294 0.2972 0.7918 0.030 Uiso 1 1 calc GR . . . .
C11 C 0.78686(11) 0.15031(10) 0.56582(6) 0.0190(2) Uani 1 1 d . . . . .
H11 H 0.8417 0.1169 0.5277 0.023 Uiso 1 1 calc R . . . .
C33 C 0.52335(12) 0.60490(10) 0.69740(6) 0.0205(2) Uani 1 1 d . . . . .
H33 H 0.5555 0.6705 0.7382 0.025 Uiso 1 1 calc R . . . .
C41 C 0.74081(10) 0.05539(9) 0.27494(6) 0.0151(2) Uani 1 1 d . . . . .
C30 C 0.49133(10) 0.29019(9) 0.47641(6) 0.0129(2) Uani 1 1 d . . . . .
C40 C 0.19348(11) 0.14544(10) 0.22677(7) 0.0209(2) Uani 1 1 d . . . . .
H40A H 0.1753 0.1922 0.2769 0.031 Uiso 1 1 calc GR . . . .
H40B H 0.1124 0.1170 0.1963 0.031 Uiso 1 1 calc GR . . . .
H40C H 0.2531 0.1941 0.2023 0.031 Uiso 1 1 calc GR . . . .
C32 C 0.60908(11) 0.55278(10) 0.64714(6) 0.0179(2) Uani 1 1 d . . . . .
H32 H 0.6995 0.5808 0.6529 0.022 Uiso 1 1 calc R . . . .
C35 C 0.33912(11) 0.46809(10) 0.63063(6) 0.0184(2) Uani 1 1 d . . . . .
H35 H 0.2487 0.4397 0.6256 0.022 Uiso 1 1 calc R . . . .
C38 C 0.15846(11) -0.04390(10) 0.26493(7) 0.0202(2) Uani 1 1 d . . . . .
H38A H 0.1963 -0.1139 0.2652 0.030 Uiso 1 1 calc GR . . . .
H38B H 0.0790 -0.0668 0.2328 0.030 Uiso 1 1 calc GR . . . .
H38C H 0.1379 -0.0047 0.3164 0.030 Uiso 1 1 calc GR . . . .
C43 C 0.72876(11) -0.07906(10) 0.25651(7) 0.0200(2) Uani 1 1 d . . . . .
H43A H 0.7122 -0.1041 0.3026 0.030 Uiso 1 1 calc GR . . . .
H43B H 0.8096 -0.1034 0.2357 0.030 Uiso 1 1 calc GR . . . .
H43C H 0.6569 -0.1152 0.2196 0.030 Uiso 1 1 calc GR . . . .
C45 C 0.16460(12) 0.13883(10) 0.54645(7) 0.0210(2) Uani 1 1 d . . . . .
H45A H 0.0851 0.0849 0.5258 0.032 Uiso 1 1 calc GR . . . .
H45B H 0.1501 0.1855 0.5972 0.032 Uiso 1 1 calc GR . . . .
H45C H 0.2348 0.0939 0.5487 0.032 Uiso 1 1 calc GR . . . .
C18 C 0.43624(11) 0.69087(10) 0.95999(6) 0.0198(2) Uani 1 1 d . . . . .
C15 C 0.99697(11) 0.66354(11) 1.02287(6) 0.0209(2) Uani 1 1 d . . . . .
H15A H 0.9392 0.6277 1.0552 0.031 Uiso 1 1 calc GR . . . .
H15B H 1.0755 0.7074 1.0521 0.031 Uiso 1 1 calc GR . . . .
H15C H 1.0205 0.6021 0.9806 0.031 Uiso 1 1 calc GR . . . .
C34 C 0.39040(12) 0.56308(10) 0.68943(6) 0.0206(2) Uani 1 1 d . . . . .
H34 H 0.3341 0.6005 0.7250 0.025 Uiso 1 1 calc R . . . .
C42 C 0.76731(11) 0.09364(11) 0.20224(6) 0.0205(2) Uani 1 1 d . . . . .
H42A H 0.6970 0.0551 0.1647 0.031 Uiso 1 1 calc GR . . . .
H42B H 0.8496 0.0713 0.1826 0.031 Uiso 1 1 calc GR . . . .
H42C H 0.7722 0.1789 0.2132 0.031 Uiso 1 1 calc GR . . . .
C46 C 0.09592(11) 0.35700(10) 0.47958(7) 0.0204(2) Uani 1 1 d . . . . .
H46A H 0.1424 0.4217 0.4620 0.031 Uiso 1 1 calc GR . . . .
H46B H 0.0663 0.3877 0.5304 0.031 Uiso 1 1 calc GR . . . .
H46C H 0.0210 0.3183 0.4454 0.031 Uiso 1 1 calc GR . . . .
C16 C 1.01670(11) 0.80607(10) 0.94235(7) 0.0212(2) Uani 1 1 d . . . . .
H16A H 1.0375 0.7461 0.8983 0.032 Uiso 1 1 calc GR . . . .
H16B H 1.0968 0.8472 0.9710 0.032 Uiso 1 1 calc GR . . . .
H16C H 0.9727 0.8623 0.9257 0.032 Uiso 1 1 calc GR . . . .
C17 C 0.89795(12) 0.84489(11) 1.06051(7) 0.0247(3) Uani 1 1 d . . . . .
H17A H 0.8551 0.9009 1.0429 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.9791 0.8855 1.0882 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.8409 0.8104 1.0937 0.037 Uiso 1 1 calc GR . . . .
C23 C 1.01382(12) 0.58032(11) 0.70543(7) 0.0232(2) Uani 1 1 d . . . . .
H23A H 0.9529 0.6365 0.7110 0.035 Uiso 1 1 calc GR . . . .
H23B H 1.0110 0.5337 0.6528 0.035 Uiso 1 1 calc GR . . . .
H23C H 1.1017 0.6228 0.7199 0.035 Uiso 1 1 calc GR . . . .
C44 C 0.85645(10) 0.10995(11) 0.33075(6) 0.0196(2) Uani 1 1 d . . . . .
H44A H 0.8656 0.1956 0.3428 0.029 Uiso 1 1 calc GR . . . .
H44B H 0.9356 0.0843 0.3082 0.029 Uiso 1 1 calc GR . . . .
H44C H 0.8420 0.0848 0.3769 0.029 Uiso 1 1 calc GR . . . .
C39 C 0.28776(12) -0.02635(13) 0.15489(7) 0.0299(3) Uani 1 1 d . . . . .
H39A H 0.3518 0.0243 0.1343 0.045 Uiso 1 1 calc GR . . . .
H39B H 0.2087 -0.0492 0.1224 0.045 Uiso 1 1 calc GR . . . .
H39C H 0.3232 -0.0967 0.1572 0.045 Uiso 1 1 calc GR . . . .
C20 C 0.42142(13) 0.68558(13) 1.04177(7) 0.0308(3) Uani 1 1 d . . . . .
H20A H 0.4228 0.6052 1.0446 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.3389 0.7098 1.0596 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.4930 0.7383 1.0734 0.046 Uiso 1 1 calc GR . . . .
C21 C 0.43806(14) 0.81731(13) 0.95602(10) 0.0364(3) Uani 1 1 d . . . . .
H21A H 0.5118 0.8680 0.9867 0.055 Uiso 1 1 calc GR . . . .
H21B H 0.3573 0.8441 0.9751 0.055 Uiso 1 1 calc GR . . . .
H21C H 0.4462 0.8206 0.9036 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.31863(12) 0.61371(15) 0.91341(8) 0.0387(4) Uani 1 1 d . . . . .
H19A H 0.3269 0.6143 0.8606 0.058 Uiso 1 1 calc GR . . . .
H19B H 0.2395 0.6441 0.9323 0.058 Uiso 1 1 calc GR . . . .
H19C H 0.3141 0.5332 0.9175 0.058 Uiso 1 1 calc GR . . . .


_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
S2 C31 1.7321(11) . ?
S2 C30 1.7388(10) . ?
S1 C7 1.7420(11) . ?
S1 C8 1.7350(11) . ?
Al1 O1 1.7712(8) . ?
Al1 N1 1.9717(10) . ?
Al1 C22 1.9615(12) . ?
Al1 C23 1.9555(12) . ?
Al2 O2 1.7743(8) . ?
Al2 N2 1.9636(10) . ?
Al2 C45 1.9649(12) . ?
Al2 C46 1.9604(12) . ?
O1 C1 1.3282(13) . ?
O2 C24 1.3275(13) . ?
N2 C36 1.3979(13) . ?
N2 C30 1.3263(14) . ?
N1 C13 1.3982(13) . ?
N1 C7 1.3264(14) . ?
C36 C31 1.3997(15) . ?
C36 C35 1.3986(15) . ?
C6 C5 1.4123(15) . ?
C6 C1 1.4162(15) . ?
C6 C7 1.4523(15) . ?
C24 C25 1.4278(15) . ?
C24 C29 1.4167(14) . ?
C13 C8 1.3981(15) . ?
C13 C12 1.3967(15) . ?
C2 C1 1.4273(15) . ?
C2 C3 1.3859(15) . ?
C2 C14 1.5374(14) . ?
C5 H5 0.9500 . ?
C5 C4 1.3740(16) . ?
C27 C28 1.3765(15) . ?
C27 C26 1.4114(15) . ?
C27 C41 1.5321(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.4118(14) . ?
C26 H26 0.9500 . ?
C26 C25 1.3849(15) . ?
C37 C25 1.5398(14) . ?
C37 C40 1.5399(16) . ?
C37 C38 1.5361(15) . ?
C37 C39 1.5351(15) . ?
C4 C3 1.4100(15) . ?
C4 C18 1.5332(15) . ?
C3 H3 0.9500 . ?
C29 C30 1.4539(14) . ?
C31 C32 1.4005(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.3825(16) . ?
C9 C8 1.3980(15) . ?
C14 C15 1.5381(16) . ?
C14 C16 1.5398(16) . ?
C14 C17 1.5360(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.3997(16) . ?
C12 H12 0.9500 . ?
C12 C11 1.3865(16) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C11 H11 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.3831(17) . ?
C33 C34 1.3975(17) . ?
C41 C43 1.5403(15) . ?
C41 C42 1.5395(15) . ?
C41 C44 1.5328(15) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C32 H32 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.3851(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C18 C20 1.5326(17) . ?
C18 C21 1.5323(18) . ?
C18 C19 1.5289(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C34 H34 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C31 S2 C30 90.49(5) . . ?
C8 S1 C7 90.40(5) . . ?
O1 Al1 N1 93.48(4) . . ?
O1 Al1 C22 112.78(5) . . ?
O1 Al1 C23 112.75(5) . . ?
C22 Al1 N1 109.08(5) . . ?
C23 Al1 N1 107.78(5) . . ?
C23 Al1 C22 117.98(5) . . ?
O2 Al2 N2 93.28(4) . . ?
O2 Al2 C45 116.39(5) . . ?
O2 Al2 C46 111.04(5) . . ?
N2 Al2 C45 105.34(5) . . ?
C46 Al2 N2 111.77(5) . . ?
C46 Al2 C45 116.38(5) . . ?
C1 O1 Al1 130.26(7) . . ?
C24 O2 Al2 131.94(7) . . ?
C36 N2 Al2 125.90(7) . . ?
C30 N2 Al2 121.83(7) . . ?
C30 N2 C36 112.24(9) . . ?
C13 N1 Al1 125.95(7) . . ?
C7 N1 Al1 121.61(7) . . ?
C7 N1 C13 112.20(9) . . ?
N2 C36 C31 113.78(10) . . ?
N2 C36 C35 125.82(10) . . ?
C35 C36 C31 120.40(10) . . ?
C5 C6 C1 120.60(10) . . ?
C5 C6 C7 118.22(10) . . ?
C1 C6 C7 121.17(10) . . ?
O2 C24 C25 120.13(9) . . ?
O2 C24 C29 121.25(9) . . ?
C29 C24 C25 118.57(9) . . ?
C8 C13 N1 113.91(9) . . ?
C12 C13 N1 125.59(10) . . ?
C12 C13 C8 120.50(10) . . ?
C1 C2 C14 120.91(9) . . ?
C3 C2 C1 117.74(10) . . ?
C3 C2 C14 121.34(9) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.54(10) . . ?
C4 C5 H5 119.2 . . ?
O1 C1 C6 121.12(9) . . ?
O1 C1 C2 120.23(10) . . ?
C6 C1 C2 118.63(10) . . ?
C28 C27 C26 116.76(9) . . ?
C28 C27 C41 123.35(9) . . ?
C26 C27 C41 119.88(9) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.64(10) . . ?
C29 C28 H28 119.2 . . ?
C27 C26 H26 117.7 . . ?
C25 C26 C27 124.51(10) . . ?
C25 C26 H26 117.7 . . ?
C25 C37 C40 110.36(9) . . ?
C38 C37 C25 109.95(9) . . ?
C38 C37 C40 110.20(9) . . ?
C39 C37 C25 111.65(9) . . ?
C39 C37 C40 107.19(10) . . ?
C39 C37 C38 107.43(10) . . ?
C24 C25 C37 120.91(9) . . ?
C26 C25 C24 117.78(9) . . ?
C26 C25 C37 121.31(9) . . ?
C5 C4 C3 116.89(10) . . ?
C5 C4 C18 123.37(10) . . ?
C3 C4 C18 119.74(10) . . ?
C2 C3 C4 124.58(10) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C24 C29 C30 120.93(9) . . ?
C28 C29 C24 120.42(9) . . ?
C28 C29 C30 118.33(9) . . ?
C36 C31 S2 109.84(8) . . ?
C36 C31 C32 121.40(10) . . ?
C32 C31 S2 128.74(9) . . ?
C10 C9 H9 121.2 . . ?
C10 C9 C8 117.63(10) . . ?
C8 C9 H9 121.2 . . ?
N1 C7 S1 113.60(8) . . ?
N1 C7 C6 125.92(10) . . ?
C6 C7 S1 120.48(8) . . ?
C2 C14 C15 109.70(9) . . ?
C2 C14 C16 110.24(9) . . ?
C15 C14 C16 110.49(9) . . ?
C17 C14 C2 111.52(9) . . ?
C17 C14 C15 107.49(9) . . ?
C17 C14 C16 107.35(10) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.27(10) . . ?
C11 C10 H10 119.4 . . ?
C13 C8 S1 109.82(8) . . ?
C9 C8 S1 128.80(9) . . ?
C9 C8 C13 121.38(10) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 C13 118.03(10) . . ?
C11 C12 H12 121.0 . . ?
Al1 C22 H22A 109.5 . . ?
Al1 C22 H22B 109.5 . . ?
Al1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.17(10) . . ?
C12 C11 H11 119.4 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.35(10) . . ?
C34 C33 H33 119.3 . . ?
C27 C41 C43 109.59(9) . . ?
C27 C41 C42 109.55(9) . . ?
C27 C41 C44 111.65(9) . . ?
C42 C41 C43 108.98(9) . . ?
C44 C41 C43 108.55(9) . . ?
C44 C41 C42 108.47(9) . . ?
N2 C30 S2 113.64(8) . . ?
N2 C30 C29 126.29(9) . . ?
C29 C30 S2 119.97(8) . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C32 H32 121.2 . . ?
C33 C32 C31 117.51(11) . . ?
C33 C32 H32 121.2 . . ?
C36 C35 H35 121.0 . . ?
C34 C35 C36 118.02(11) . . ?
C34 C35 H35 121.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 . . ?
Al2 C45 H45A 109.5 . . ?
Al2 C45 H45B 109.5 . . ?
Al2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C20 C18 C4 109.40(10) . . ?
C21 C18 C4 109.47(10) . . ?
C21 C18 C20 109.38(11) . . ?
C19 C18 C4 111.87(10) . . ?
C19 C18 C20 107.98(11) . . ?
C19 C18 C21 108.69(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.32(11) . . ?
C35 C34 H34 119.3 . . ?
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 . . ?
Al2 C46 H46A 109.5 . . ?
Al2 C46 H46B 109.5 . . ?
Al2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Al1 C23 H23A 109.5 . . ?
Al1 C23 H23B 109.5 . . ?
Al1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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_1a3_0m
_database_code_depnum_ccdc_archive 'CCDC 1551250'
_audit_update_record             
;
2017-05-20 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_audit_creation_date             2017-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H19 Al N2 O2 S2, 0.5(C7 H8)'
_chemical_formula_sum            'C30.50 H23 Al N2 O2 S2'
_chemical_formula_weight         540.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8441(6)
_cell_length_b                   13.5123(7)
_cell_length_c                   15.8237(8)
_cell_angle_alpha                90.0450(10)
_cell_angle_beta                 98.2050(10)
_cell_angle_gamma                94.7900(10)
_cell_volume                     2708.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9088
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.222
_cell_measurement_theta_min      2.821
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1309 before and 0.0392 after correction. The Ratio of minimum to maximum transmission is 0.8911. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46865
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.216
_diffrn_reflns_theta_min         4.162
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10068
_reflns_number_total             10564
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         10564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+1.9441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0896
_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 Aromatic/amide H refined with riding coordinates:
 C42(H42), C5(H5), C45(H45), C43(H43), C44(H44), C12(H12), C52(H52), C29(H29),
 C39(H39), C25(H25), C32(H32), C3(H3), C11(H11), C2(H2), C15(H15), C4(H4),
 C24(H24), C18(H18), C9(H9), C30(H30), C23(H23), C22(H22), C31(H31), C10(H10),
 C51(H51), C16(H16), C17(H17), C49(H49), C50(H50), C36(H36), C38(H38), C57(H57),
  C58(H58), C37(H37), C56(H56), C60(H60), C59(H59)
2.b Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C54(H54a,H54b,H54c), C61(H61a,H61b,H61c)
;
_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
S1 S 0.85855(3) 0.52839(2) 0.29101(2) 0.01904(8) Uani 1 1 d . . . . .
S2 S 0.49066(3) -0.06235(2) 0.37119(2) 0.02092(9) Uani 1 1 d . . . . .
S3 S 0.93983(3) 0.36951(3) 0.52229(2) 0.02009(8) Uani 1 1 d . . . . .
S4 S 0.84170(3) 0.37669(4) 1.08126(2) 0.03303(11) Uani 1 1 d . . . . .
Al2 Al 0.84452(3) 0.33529(3) 0.79262(3) 0.01605(9) Uani 1 1 d . . . . .
Al1 Al 0.65027(3) 0.25723(3) 0.37159(3) 0.01801(10) Uani 1 1 d . . . . .
O4 O 0.78664(9) 0.44612(8) 0.75987(6) 0.0211(2) Uani 1 1 d . . . . .
O2 O 0.55130(9) 0.26118(7) 0.28130(7) 0.0222(2) Uani 1 1 d . . . . .
O3 O 0.98102(8) 0.33996(9) 0.83264(7) 0.0241(2) Uani 1 1 d . . . . .
O1 O 0.76958(9) 0.20498(8) 0.36020(8) 0.0261(2) Uani 1 1 d . . . . .
N1 N 0.71994(10) 0.39287(9) 0.33107(8) 0.0172(2) Uani 1 1 d . . . . .
N3 N 0.89891(9) 0.32931(9) 0.67431(7) 0.0164(2) Uani 1 1 d . . . . .
N4 N 0.81592(10) 0.36409(9) 0.91648(8) 0.0198(2) Uani 1 1 d . . . . .
N2 N 0.59608(10) 0.10964(9) 0.39166(8) 0.0190(2) Uani 1 1 d . . . . .
C41 C 0.77005(11) 0.49623(10) 0.68780(9) 0.0165(3) Uani 1 1 d . . . . .
C13 C 0.67169(12) 0.48206(10) 0.32715(9) 0.0181(3) Uani 1 1 d . . . . .
C33 C 1.00228(12) 0.37119(12) 0.98337(10) 0.0225(3) Uani 1 1 d . . . . .
C46 C 0.81584(11) 0.47579(10) 0.61422(9) 0.0159(3) Uani 1 1 d . . . . .
C6 C 0.88848(11) 0.32897(10) 0.30847(9) 0.0171(3) Uani 1 1 d . . . . .
C53 C 0.96480(11) 0.25822(11) 0.65409(9) 0.0189(3) Uani 1 1 d . . . . .
C14 C 0.46529(12) 0.20373(11) 0.25039(9) 0.0198(3) Uani 1 1 d . . . . .
C8 C 0.73651(12) 0.56478(11) 0.30642(9) 0.0187(3) Uani 1 1 d . . . . .
C19 C 0.44182(12) 0.10660(11) 0.27958(10) 0.0204(3) Uani 1 1 d . . . . .
C28 C 1.04199(12) 0.35252(12) 0.90706(9) 0.0214(3) Uani 1 1 d . . . . .
C7 C 0.81737(11) 0.40591(10) 0.31257(8) 0.0164(3) Uani 1 1 d . . . . .
C47 C 0.88022(11) 0.39282(10) 0.61204(9) 0.0161(3) Uani 1 1 d . . . . .
C42 C 0.70478(11) 0.57481(11) 0.68511(9) 0.0193(3) Uani 1 1 d . . . . .
H42 H 0.6728 0.5881 0.7326 0.023 Uiso 1 1 calc R . . . .
C20 C 0.51263(12) 0.06298(10) 0.34624(10) 0.0195(3) Uani 1 1 d . . . . .
C5 C 0.98712(12) 0.35009(11) 0.28022(9) 0.0199(3) Uani 1 1 d . . . . .
H5 H 1.0071 0.4148 0.2654 0.024 Uiso 1 1 calc R . . . .
C34 C 0.88934(12) 0.37005(12) 0.98411(9) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.85991(12) 0.23103(11) 0.33260(10) 0.0208(3) Uani 1 1 d . . . . .
C40 C 0.71553(12) 0.36935(12) 0.93973(10) 0.0235(3) Uani 1 1 d . . . . .
C26 C 0.64852(12) 0.04687(11) 0.45049(10) 0.0196(3) Uani 1 1 d . . . . .
C45 C 0.79731(12) 0.53681(11) 0.54240(9) 0.0193(3) Uani 1 1 d . . . . .
H45 H 0.8286 0.5244 0.4944 0.023 Uiso 1 1 calc R . . . .
C43 C 0.68697(12) 0.63280(11) 0.61351(10) 0.0214(3) Uani 1 1 d . . . . .
H43 H 0.6434 0.6844 0.6133 0.026 Uiso 1 1 calc R . . . .
C44 C 0.73407(12) 0.61431(11) 0.54142(10) 0.0222(3) Uani 1 1 d . . . . .
H44 H 0.7228 0.6538 0.4934 0.027 Uiso 1 1 calc R . . . .
C27 C 0.62029(12) 0.30599(11) 0.48254(10) 0.0215(3) Uani 1 1 d . . . . .
H27A H 0.6486 0.3738 0.4913 0.032 Uiso 1 1 calc GR . . . .
H27B H 0.6523 0.2660 0.5275 0.032 Uiso 1 1 calc GR . . . .
H27C H 0.5453 0.3018 0.4827 0.032 Uiso 1 1 calc GR . . . .
C12 C 0.56856(12) 0.49454(11) 0.34179(10) 0.0221(3) Uani 1 1 d . . . . .
H12 H 0.5244 0.4405 0.3551 0.027 Uiso 1 1 calc R . . . .
C52 C 1.00190(13) 0.18187(11) 0.70718(10) 0.0238(3) Uani 1 1 d . . . . .
H52 H 0.9821 0.1737 0.7612 0.029 Uiso 1 1 calc R . . . .
C21 C 0.60124(12) -0.05077(11) 0.44825(10) 0.0208(3) Uani 1 1 d . . . . .
C29 C 1.15136(13) 0.34696(13) 0.91011(10) 0.0268(3) Uani 1 1 d . . . . .
H29 H 1.1782 0.3304 0.8609 0.032 Uiso 1 1 calc R . . . .
C39 C 0.62087(13) 0.37113(13) 0.88400(10) 0.0279(3) Uani 1 1 d . . . . .
H39 H 0.6199 0.3681 0.8252 0.033 Uiso 1 1 calc R . . . .
C48 C 0.99551(12) 0.26865(11) 0.57282(9) 0.0205(3) Uani 1 1 d . . . . .
C25 C 0.73888(12) 0.07276(11) 0.50947(10) 0.0229(3) Uani 1 1 d . . . . .
H25 H 0.7718 0.1368 0.5113 0.027 Uiso 1 1 calc R . . . .
C32 C 1.07366(13) 0.39131(13) 1.05875(10) 0.0275(3) Uani 1 1 d . . . . .
H32 H 1.0479 0.4057 1.1090 0.033 Uiso 1 1 calc R . . . .
C3 C 1.02569(13) 0.18049(13) 0.29776(11) 0.0278(3) Uani 1 1 d . . . . .
H3 H 1.0705 0.1307 0.2934 0.033 Uiso 1 1 calc R . . . .
C11 C 0.53366(13) 0.58861(12) 0.33602(10) 0.0242(3) Uani 1 1 d . . . . .
H11 H 0.4655 0.5977 0.3461 0.029 Uiso 1 1 calc R . . . .
C2 C 0.93077(13) 0.15833(12) 0.32769(11) 0.0279(3) Uani 1 1 d . . . . .
H2 H 0.9134 0.0940 0.3449 0.033 Uiso 1 1 calc R . . . .
C15 C 0.39378(13) 0.24026(11) 0.18466(10) 0.0249(3) Uani 1 1 d . . . . .
H15 H 0.4084 0.3035 0.1638 0.030 Uiso 1 1 calc R . . . .
C54 C 0.75840(14) 0.20763(12) 0.77677(11) 0.0304(4) Uani 1 1 d . . . . .
H54A H 0.6925 0.2133 0.7976 0.046 Uiso 1 1 calc GR . . . .
H54B H 0.7954 0.1571 0.8078 0.046 Uiso 1 1 calc GR . . . .
H54C H 0.7452 0.1902 0.7172 0.046 Uiso 1 1 calc GR . . . .
C4 C 1.05466(12) 0.27714(12) 0.27405(10) 0.0243(3) Uani 1 1 d . . . . .
H4 H 1.1189 0.2922 0.2543 0.029 Uiso 1 1 calc R . . . .
C24 C 0.77820(12) 0.00128(12) 0.56486(11) 0.0258(3) Uani 1 1 d . . . . .
H24 H 0.8376 0.0180 0.6047 0.031 Uiso 1 1 calc R . . . .
C18 C 0.34866(13) 0.05125(12) 0.24271(11) 0.0274(3) Uani 1 1 d . . . . .
H18 H 0.3338 -0.0128 0.2617 0.033 Uiso 1 1 calc R . . . .
C9 C 0.70130(13) 0.65977(11) 0.30061(10) 0.0231(3) Uani 1 1 d . . . . .
H9 H 0.7451 0.7141 0.2873 0.028 Uiso 1 1 calc R . . . .
C30 C 1.21914(13) 0.36565(14) 0.98506(11) 0.0304(4) Uani 1 1 d . . . . .
H30 H 1.2912 0.3619 0.9858 0.036 Uiso 1 1 calc R . . . .
C23 C 0.72992(13) -0.09610(12) 0.56199(11) 0.0260(3) Uani 1 1 d . . . . .
H23 H 0.7579 -0.1429 0.5998 0.031 Uiso 1 1 calc R . . . .
C22 C 0.64147(12) -0.12307(11) 0.50366(11) 0.0238(3) Uani 1 1 d . . . . .
H22 H 0.6096 -0.1876 0.5014 0.029 Uiso 1 1 calc R . . . .
C31 C 1.18090(13) 0.39008(14) 1.05961(11) 0.0306(4) Uani 1 1 d . . . . .
H31 H 1.2272 0.4054 1.1095 0.037 Uiso 1 1 calc R . . . .
C35 C 0.71458(13) 0.37522(15) 1.02798(10) 0.0314(4) Uani 1 1 d . . . . .
C10 C 0.59914(13) 0.67062(11) 0.31529(10) 0.0247(3) Uani 1 1 d . . . . .
H10 H 0.5736 0.7331 0.3114 0.030 Uiso 1 1 calc R . . . .
C51 C 1.06843(14) 0.11917(12) 0.67739(11) 0.0289(3) Uani 1 1 d . . . . .
H51 H 1.0939 0.0685 0.7121 0.035 Uiso 1 1 calc R . . . .
C16 C 0.30247(14) 0.18482(13) 0.15028(11) 0.0308(4) Uani 1 1 d . . . . .
H16 H 0.2562 0.2114 0.1073 0.037 Uiso 1 1 calc R . . . .
C17 C 0.27905(14) 0.08942(13) 0.17937(12) 0.0323(4) Uani 1 1 d . . . . .
H17 H 0.2174 0.0521 0.1564 0.039 Uiso 1 1 calc R . . . .
C49 C 1.06264(13) 0.20481(12) 0.54283(11) 0.0269(3) Uani 1 1 d . . . . .
H49 H 1.0826 0.2123 0.4888 0.032 Uiso 1 1 calc R . . . .
C50 C 1.09839(14) 0.13022(12) 0.59628(12) 0.0306(4) Uani 1 1 d . . . . .
H50 H 1.1431 0.0867 0.5779 0.037 Uiso 1 1 calc R . . . .
C36 C 0.62188(16) 0.3797(2) 1.06305(12) 0.0487(6) Uani 1 1 d . . . . .
H36 H 0.6222 0.3816 1.1218 0.058 Uiso 1 1 calc R . . . .
C38 C 0.52894(14) 0.37752(18) 0.91863(12) 0.0416(5) Uani 1 1 d . . . . .
H38 H 0.4653 0.3795 0.8825 0.050 Uiso 1 1 calc R . . . .
C57 C 0.68480(17) 0.02364(16) 1.20550(15) 0.0434(5) Uani 1 1 d . . . . .
H57 H 0.7015 0.0553 1.2585 0.052 Uiso 1 1 calc R . . . .
C58 C 0.67109(17) -0.07768(16) 1.20204(14) 0.0415(4) Uani 1 1 d . . . . .
H58 H 0.6787 -0.1144 1.2519 0.050 Uiso 1 1 calc R . . . .
C37 C 0.52966(15) 0.3811(2) 1.00708(13) 0.0552(7) Uani 1 1 d . . . . .
H37 H 0.4663 0.3846 1.0285 0.066 Uiso 1 1 calc R . . . .
C56 C 0.6748(2) 0.07957(17) 1.13416(17) 0.0545(6) Uani 1 1 d . . . . .
H56 H 0.6845 0.1484 1.1393 0.065 Uiso 1 1 calc R . . . .
C55 C 0.6509(2) 0.0371(2) 1.05571(18) 0.0589(6) Uani 1 1 d . . . . .
C60 C 0.6348(2) -0.0634(3) 1.04857(17) 0.0719(8) Uani 1 1 d . . . . .
H60 H 0.6165 -0.0933 0.9950 0.086 Uiso 1 1 calc R . . . .
C59 C 0.6461(3) -0.12409(19) 1.12438(19) 0.0678(7) Uani 1 1 d . . . . .
H59 H 0.6365 -0.1930 1.1201 0.081 Uiso 1 1 calc R . . . .
C61 C 0.6450(3) 0.0999(3) 0.9762(2) 0.0997(12) Uani 1 1 d . . . . .
H61A H 0.6140 0.1603 0.9864 0.150 Uiso 1 1 calc GR . . . .
H61B H 0.6023 0.0637 0.9296 0.150 Uiso 1 1 calc GR . . . .
H61C H 0.7147 0.1155 0.9623 0.150 Uiso 1 1 calc GR . . . .


_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
S1 C8 1.7309(15) . ?
S1 C7 1.7439(14) . ?
S2 C20 1.7482(14) . ?
S2 C21 1.7311(16) . ?
S3 C47 1.7470(14) . ?
S3 C48 1.7347(15) . ?
S4 C34 1.7388(16) . ?
S4 C35 1.7260(17) . ?
Al2 O4 1.7723(11) . ?
Al2 O3 1.7729(11) . ?
Al2 N3 2.0933(13) . ?
Al2 N4 2.0870(13) . ?
Al2 C54 1.9656(17) . ?
Al1 O2 1.7757(12) . ?
Al1 O1 1.7716(12) . ?
Al1 N1 2.1125(12) . ?
Al1 N2 2.0964(13) . ?
Al1 C27 1.9743(16) . ?
O4 C41 1.3268(17) . ?
O2 C14 1.3282(18) . ?
O3 C28 1.3202(18) . ?
O1 C1 1.3181(19) . ?
N1 C13 1.3979(19) . ?
N1 C7 1.3231(19) . ?
N3 C53 1.3978(19) . ?
N3 C47 1.3166(18) . ?
N4 C34 1.3191(19) . ?
N4 C40 1.398(2) . ?
N2 C20 1.315(2) . ?
N2 C26 1.3991(19) . ?
C41 C46 1.414(2) . ?
C41 C42 1.404(2) . ?
C13 C8 1.405(2) . ?
C13 C12 1.401(2) . ?
C33 C28 1.407(2) . ?
C33 C34 1.451(2) . ?
C33 C32 1.408(2) . ?
C46 C47 1.451(2) . ?
C46 C45 1.409(2) . ?
C6 C7 1.447(2) . ?
C6 C5 1.410(2) . ?
C6 C1 1.411(2) . ?
C53 C52 1.402(2) . ?
C53 C48 1.402(2) . ?
C14 C19 1.415(2) . ?
C14 C15 1.405(2) . ?
C8 C9 1.395(2) . ?
C19 C20 1.451(2) . ?
C19 C18 1.408(2) . ?
C28 C29 1.407(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.379(2) . ?
C1 C2 1.403(2) . ?
C40 C39 1.398(2) . ?
C40 C35 1.400(2) . ?
C26 C21 1.404(2) . ?
C26 C25 1.401(2) . ?
C45 H45 0.9300 . ?
C45 C44 1.377(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.397(2) . ?
C44 H44 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.381(2) . ?
C52 H52 0.9300 . ?
C52 C51 1.380(2) . ?
C21 C22 1.395(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(2) . ?
C39 H39 0.9300 . ?
C39 C38 1.380(2) . ?
C48 C49 1.398(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.383(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.377(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.380(2) . ?
C3 C4 1.394(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.402(2) . ?
C2 H2 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.380(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C4 H4 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.405(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.375(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.381(2) . ?
C22 H22 0.9300 . ?
C31 H31 0.9300 . ?
C35 C36 1.389(3) . ?
C10 H10 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.396(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(2) . ?
C17 H17 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.382(2) . ?
C50 H50 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.376(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.399(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.366(3) . ?
C57 C56 1.356(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.363(4) . ?
C37 H37 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.351(4) . ?
C55 C60 1.359(4) . ?
C55 C61 1.514(4) . ?
C60 H60 0.9300 . ?
C60 C59 1.451(4) . ?
C59 H59 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 S1 C7 90.03(7) . . ?
C21 S2 C20 89.83(7) . . ?
C48 S3 C47 90.07(7) . . ?
C35 S4 C34 89.94(8) . . ?
O4 Al2 O3 119.69(6) . . ?
O4 Al2 N3 88.57(5) . . ?
O4 Al2 N4 88.62(5) . . ?
O4 Al2 C54 119.37(7) . . ?
O3 Al2 N3 83.07(5) . . ?
O3 Al2 N4 88.31(5) . . ?
O3 Al2 C54 120.81(7) . . ?
N4 Al2 N3 168.13(5) . . ?
C54 Al2 N3 94.79(6) . . ?
C54 Al2 N4 96.64(6) . . ?
O2 Al1 N1 87.93(5) . . ?
O2 Al1 N2 89.55(5) . . ?
O2 Al1 C27 118.47(6) . . ?
O1 Al1 O2 119.12(6) . . ?
O1 Al1 N1 87.33(5) . . ?
O1 Al1 N2 83.65(5) . . ?
O1 Al1 C27 122.35(6) . . ?
N2 Al1 N1 167.99(5) . . ?
C27 Al1 N1 97.09(6) . . ?
C27 Al1 N2 94.43(6) . . ?
C41 O4 Al2 136.19(10) . . ?
C14 O2 Al1 135.05(10) . . ?
C28 O3 Al2 137.84(10) . . ?
C1 O1 Al1 138.79(10) . . ?
C13 N1 Al1 123.99(10) . . ?
C7 N1 Al1 124.37(10) . . ?
C7 N1 C13 111.45(12) . . ?
C53 N3 Al2 122.83(9) . . ?
C47 N3 Al2 125.27(10) . . ?
C47 N3 C53 111.84(12) . . ?
C34 N4 Al2 124.16(11) . . ?
C34 N4 C40 111.17(13) . . ?
C40 N4 Al2 124.36(10) . . ?
C20 N2 Al1 123.87(10) . . ?
C20 N2 C26 111.86(12) . . ?
C26 N2 Al1 124.11(10) . . ?
O4 C41 C46 123.59(13) . . ?
O4 C41 C42 118.05(13) . . ?
C42 C41 C46 118.36(13) . . ?
N1 C13 C8 114.19(13) . . ?
N1 C13 C12 126.34(13) . . ?
C12 C13 C8 119.48(13) . . ?
C28 C33 C34 120.33(13) . . ?
C28 C33 C32 119.05(14) . . ?
C32 C33 C34 120.62(14) . . ?
C41 C46 C47 120.76(12) . . ?
C45 C46 C41 119.00(13) . . ?
C45 C46 C47 120.24(13) . . ?
C5 C6 C7 120.88(13) . . ?
C5 C6 C1 118.77(13) . . ?
C1 C6 C7 120.35(13) . . ?
N3 C53 C52 126.19(14) . . ?
N3 C53 C48 114.22(13) . . ?
C48 C53 C52 119.58(14) . . ?
O2 C14 C19 123.50(14) . . ?
O2 C14 C15 118.76(13) . . ?
C15 C14 C19 117.74(14) . . ?
C13 C8 S1 109.85(11) . . ?
C9 C8 S1 128.39(12) . . ?
C9 C8 C13 121.77(14) . . ?
C14 C19 C20 121.04(13) . . ?
C18 C19 C14 119.36(14) . . ?
C18 C19 C20 119.60(14) . . ?
O3 C28 C33 122.81(14) . . ?
O3 C28 C29 118.55(14) . . ?
C33 C28 C29 118.64(14) . . ?
N1 C7 S1 114.48(11) . . ?
N1 C7 C6 125.92(13) . . ?
C6 C7 S1 119.59(11) . . ?
N3 C47 S3 114.23(11) . . ?
N3 C47 C46 124.95(13) . . ?
C46 C47 S3 120.82(10) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.44(14) . . ?
C43 C42 H42 119.3 . . ?
N2 C20 S2 114.43(11) . . ?
N2 C20 C19 125.63(13) . . ?
C19 C20 S2 119.94(11) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.58(14) . . ?
C4 C5 H5 119.2 . . ?
N4 C34 S4 114.71(12) . . ?
N4 C34 C33 126.02(14) . . ?
C33 C34 S4 119.27(11) . . ?
O1 C1 C6 122.74(13) . . ?
O1 C1 C2 118.48(14) . . ?
C2 C1 C6 118.78(14) . . ?
N4 C40 C39 126.27(14) . . ?
N4 C40 C35 114.17(14) . . ?
C39 C40 C35 119.55(15) . . ?
N2 C26 C21 113.82(13) . . ?
N2 C26 C25 126.75(13) . . ?
C25 C26 C21 119.42(14) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 C46 121.72(14) . . ?
C44 C45 H45 119.1 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.35(14) . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 119.10(13) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
Al1 C27 H27A 109.5 . . ?
Al1 C27 H27B 109.5 . . ?
Al1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.76(14) . . ?
C11 C12 H12 120.6 . . ?
C53 C52 H52 120.8 . . ?
C51 C52 C53 118.46(15) . . ?
C51 C52 H52 120.8 . . ?
C26 C21 S2 110.06(11) . . ?
C22 C21 S2 128.17(12) . . ?
C22 C21 C26 121.76(14) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.84(16) . . ?
C30 C29 H29 119.6 . . ?
C40 C39 H39 120.9 . . ?
C38 C39 C40 118.21(15) . . ?
C38 C39 H39 120.9 . . ?
C53 C48 S3 109.63(11) . . ?
C49 C48 S3 128.60(12) . . ?
C49 C48 C53 121.76(14) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 C26 118.79(14) . . ?
C24 C25 H25 120.6 . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.33(16) . . ?
C31 C32 H32 119.3 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.31(15) . . ?
C4 C3 H3 119.8 . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C10 121.22(15) . . ?
C10 C11 H11 119.4 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.24(15) . . ?
C3 C2 H2 119.4 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.71(15) . . ?
C16 C15 H15 119.1 . . ?
Al2 C54 H54A 109.5 . . ?
Al2 C54 H54B 109.5 . . ?
Al2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C5 C4 C3 119.28(14) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C25 C24 H24 119.4 . . ?
C25 C24 C23 121.16(15) . . ?
C23 C24 H24 119.4 . . ?
C19 C18 H18 119.1 . . ?
C17 C18 C19 121.74(15) . . ?
C17 C18 H18 119.1 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 117.91(14) . . ?
C10 C9 H9 121.0 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.68(15) . . ?
C31 C30 H30 119.7 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.76(15) . . ?
C22 C23 H23 119.6 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.10(14) . . ?
C23 C22 H22 120.9 . . ?
C32 C31 C30 119.25(15) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C40 C35 S4 109.94(12) . . ?
C36 C35 S4 127.73(14) . . ?
C36 C35 C40 122.33(16) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.85(14) . . ?
C9 C10 H10 119.6 . . ?
C52 C51 H51 119.3 . . ?
C52 C51 C50 121.45(15) . . ?
C50 C51 H51 119.3 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.54(16) . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 118.91(16) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C48 C49 H49 121.2 . . ?
C50 C49 C48 117.68(15) . . ?
C50 C49 H49 121.2 . . ?
C51 C50 H50 119.5 . . ?
C49 C50 C51 121.07(15) . . ?
C49 C50 H50 119.5 . . ?
C35 C36 H36 121.4 . . ?
C37 C36 C35 117.12(17) . . ?
C37 C36 H36 121.4 . . ?
C39 C38 H38 119.4 . . ?
C39 C38 C37 121.20(17) . . ?
C37 C38 H38 119.4 . . ?
C58 C57 H57 118.9 . . ?
C56 C57 H57 118.9 . . ?
C56 C57 C58 122.1(2) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 C57 119.0(2) . . ?
C59 C58 H58 120.5 . . ?
C36 C37 C38 121.55(18) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C57 C56 H56 119.4 . . ?
C55 C56 C57 121.2(2) . . ?
C55 C56 H56 119.4 . . ?
C56 C55 C60 119.2(2) . . ?
C56 C55 C61 120.8(3) . . ?
C60 C55 C61 120.0(3) . . ?
C55 C60 H60 119.9 . . ?
C55 C60 C59 120.1(2) . . ?
C59 C60 H60 119.9 . . ?
C58 C59 C60 118.4(2) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 H59 120.8 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
C55 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 204.0 65.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
