# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mash144m
_database_code_depnum_ccdc_archive 'CCDC 1531062'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H28 Al Cl N2 O2'
_chemical_formula_sum            'C22 H28 Al Cl N2 O2'
_chemical_formula_weight         414.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n a'
_symmetry_space_group_name_hall  '-P 2a 2bc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -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                   14.007(3)
_cell_length_b                   13.557(3)
_cell_length_c                   11.661(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2214.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4109
_cell_measurement_theta_min      2.272
_cell_measurement_theta_max      27.459

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.371
_exptl_crystal_size_min          0.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880.0
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10660
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1956
_reflns_number_gt                1800
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0623P)²+1.7875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1955
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.46156(8) 0.2500 0.7500 0.0355(3) Uani 1 2 d S . .
Cl1 Cl 0.61820(7) 0.2500 0.7500 0.0520(3) Uani 1 2 d S . .
O1 O 0.42844(15) 0.12180(13) 0.72034(15) 0.0482(5) Uani 1 1 d . . .
N1 N 0.42701(14) 0.21135(15) 0.90469(17) 0.0347(5) Uani 1 1 d . . .
C1 C 0.40692(18) 0.06560(18) 0.8075(2) 0.0378(6) Uani 1 1 d . . .
C7 C 0.40771(16) 0.11674(18) 0.9178(2) 0.0339(6) Uani 1 1 d . . .
C6 C 0.39227(17) 0.06980(19) 1.0255(2) 0.0376(6) Uani 1 1 d . . .
H6 H 0.3968 0.1113 1.0888 0.045 Uiso 1 1 calc R . .
C5 C 0.37191(17) -0.02638(19) 1.0508(2) 0.0410(6) Uani 1 1 d . . .
H5 H 0.3664 -0.0399 1.1287 0.049 Uiso 1 1 calc R . .
C8 C 0.43291(19) 0.27855(19) 1.0047(2) 0.0386(6) Uani 1 1 d . . .
H8A H 0.4661 0.3380 0.9811 0.046 Uiso 1 1 calc R . .
H8B H 0.4714 0.2470 1.0633 0.046 Uiso 1 1 calc R . .
C4 C 0.35811(18) -0.1071(2) 0.9798(2) 0.0448(7) Uani 1 1 d . . .
H4 H 0.3436 -0.1664 1.0159 0.054 Uiso 1 1 calc R . .
C2 C 0.3858(2) -0.0326(2) 0.7867(3) 0.0451(7) Uani 1 1 d . . .
H2 H 0.3867 -0.0508 0.7098 0.054 Uiso 1 1 calc R . .
C9 C 0.3367(2) 0.3086(2) 1.0587(2) 0.0443(6) Uani 1 1 d . . .
H9 H 0.3067 0.2492 1.0903 0.053 Uiso 1 1 calc R . .
C3 C 0.3633(2) -0.1093(2) 0.8632(3) 0.0484(7) Uani 1 1 d . . .
H3 H 0.3502 -0.1700 0.8295 0.058 Uiso 1 1 calc R . .
C11 C 0.2687(2) 0.3538(2) 0.9730(3) 0.0535(8) Uani 1 1 d . . .
H11A H 0.2078 0.3643 1.0087 0.080 Uiso 1 1 calc R . .
H11B H 0.2613 0.3101 0.9088 0.080 Uiso 1 1 calc R . .
H11C H 0.2938 0.4158 0.9469 0.080 Uiso 1 1 calc R . .
C10 C 0.3568(3) 0.3793(3) 1.1576(3) 0.0706(10) Uani 1 1 d . . .
H10A H 0.3807 0.4405 1.1277 0.106 Uiso 1 1 calc R . .
H10B H 0.4034 0.3507 1.2079 0.106 Uiso 1 1 calc R . .
H10C H 0.2988 0.3912 1.1993 0.106 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.8318(19) 4_556 ?
Al1 O1 1.8318(19) . ?
Al1 N1 1.940(2) . ?
Al1 N1 1.940(2) 4_556 ?
Al1 Cl1 2.1941(16) . ?
O1 C1 1.306(3) . ?
N1 C7 1.320(3) . ?
N1 C8 1.482(3) . ?
C1 C2 1.386(4) . ?
C1 C7 1.461(4) . ?
C7 C6 1.425(3) . ?
C6 C5 1.367(4) . ?
C6 H6 0.9300 . ?
C5 C4 1.385(4) . ?
C5 H5 0.9300 . ?
C8 C9 1.542(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 C3 1.362(4) . ?
C4 H4 0.9300 . ?
C2 C3 1.405(4) . ?
C2 H2 0.9300 . ?
C9 C11 1.511(4) . ?
C9 C10 1.525(4) . ?
C9 H9 0.9800 . ?
C3 H3 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
O1 Al1 O1 150.65(15) 4_556 . ?
O1 Al1 N1 91.00(8) 4_556 . ?
O1 Al1 N1 81.73(9) . . ?
O1 Al1 N1 81.73(8) 4_556 4_556 ?
O1 Al1 N1 91.00(8) . 4_556 ?
N1 Al1 N1 151.11(13) . 4_556 ?
O1 Al1 Cl1 104.67(7) 4_556 . ?
O1 Al1 Cl1 104.67(7) . . ?
N1 Al1 Cl1 104.45(7) . . ?
N1 Al1 Cl1 104.45(7) 4_556 . ?
C1 O1 Al1 117.73(17) . . ?
C7 N1 C8 121.2(2) . . ?
C7 N1 Al1 114.90(17) . . ?
C8 N1 Al1 123.49(16) . . ?
O1 C1 C2 118.3(2) . . ?
O1 C1 C7 114.0(2) . . ?
C2 C1 C7 127.7(2) . . ?
N1 C7 C6 124.6(2) . . ?
N1 C7 C1 111.2(2) . . ?
C6 C7 C1 124.3(2) . . ?
C5 C6 C7 130.4(3) . . ?
C5 C6 H6 114.8 . . ?
C7 C6 H6 114.8 . . ?
C6 C5 C4 130.8(3) . . ?
C6 C5 H5 114.6 . . ?
C4 C5 H5 114.6 . . ?
N1 C8 C9 115.8(2) . . ?
N1 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
N1 C8 H8B 108.3 . . ?
C9 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C3 C4 C5 127.3(3) . . ?
C3 C4 H4 116.3 . . ?
C5 C4 H4 116.3 . . ?
C1 C2 C3 130.4(3) . . ?
C1 C2 H2 114.8 . . ?
C3 C2 H2 114.8 . . ?
C11 C9 C10 111.2(3) . . ?
C11 C9 C8 112.8(2) . . ?
C10 C9 C8 108.3(2) . . ?
C11 C9 H9 108.1 . . ?
C10 C9 H9 108.1 . . ?
C8 C9 H9 108.1 . . ?
C4 C3 C2 129.0(3) . . ?
C4 C3 H3 115.5 . . ?
C2 C3 H3 115.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
O1 Al1 O1 C1 -82.42(19) 4_556 . . . ?
N1 Al1 O1 C1 -5.3(2) . . . . ?
N1 Al1 O1 C1 -157.2(2) 4_556 . . . ?
Cl1 Al1 O1 C1 97.58(19) . . . . ?
O1 Al1 N1 C7 158.04(18) 4_556 . . . ?
O1 Al1 N1 C7 6.59(18) . . . . ?
N1 Al1 N1 C7 83.48(17) 4_556 . . . ?
Cl1 Al1 N1 C7 -96.52(17) . . . . ?
O1 Al1 N1 C8 -29.3(2) 4_556 . . . ?
O1 Al1 N1 C8 179.3(2) . . . . ?
N1 Al1 N1 C8 -103.85(19) 4_556 . . . ?
Cl1 Al1 N1 C8 76.15(19) . . . . ?
Al1 O1 C1 C2 -177.21(19) . . . . ?
Al1 O1 C1 C7 3.2(3) . . . . ?
C8 N1 C7 C6 -0.9(4) . . . . ?
Al1 N1 C7 C6 171.94(18) . . . . ?
C8 N1 C7 C1 -179.3(2) . . . . ?
Al1 N1 C7 C1 -6.4(3) . . . . ?
O1 C1 C7 N1 2.3(3) . . . . ?
C2 C1 C7 N1 -177.2(3) . . . . ?
O1 C1 C7 C6 -176.1(2) . . . . ?
C2 C1 C7 C6 4.4(4) . . . . ?
N1 C7 C6 C5 180.0(3) . . . . ?
C1 C7 C6 C5 -1.9(4) . . . . ?
C7 C6 C5 C4 -1.5(5) . . . . ?
C7 N1 C8 C9 -75.4(3) . . . . ?
Al1 N1 C8 C9 112.4(2) . . . . ?
C6 C5 C4 C3 1.1(5) . . . . ?
O1 C1 C2 C3 178.0(3) . . . . ?
C7 C1 C2 C3 -2.5(5) . . . . ?
N1 C8 C9 C11 -55.0(3) . . . . ?
N1 C8 C9 C10 -178.6(2) . . . . ?
C5 C4 C3 C2 1.7(5) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_mashh1m
_database_code_depnum_ccdc_archive 'CCDC 1531063'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H38 Al F3 N4 O2 O3 c S'
_chemical_formula_sum            'C29 H38 Al F3 N4 O2 O3 c S'
_chemical_formula_weight         650.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.683(2)
_cell_length_b                   13.311(3)
_cell_length_c                   14.433(3)
_cell_angle_alpha                70.586(4)
_cell_angle_beta                 89.366(4)
_cell_angle_gamma                74.648(4)
_cell_volume                     1859.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1166
_cell_measurement_theta_min      2.221
_cell_measurement_theta_max      20.64

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684.0
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9831
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.1195
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6450
_reflns_number_gt                4158
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1142P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6450
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.2174
_refine_ls_wR_factor_gt          0.2000
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.24926(13) 0.53268(11) 0.23998(9) 0.0175(3) Uani 1 1 d . . .
S1 S 0.80802(11) 0.27725(10) 0.31815(8) 0.0237(3) Uani 1 1 d . . .
F1 F 0.8016(3) 0.0873(3) 0.3036(3) 0.0511(9) Uani 1 1 d . . .
F2 F 0.9673(3) 0.1408(3) 0.2452(3) 0.0605(10) Uani 1 1 d . . .
F3 F 0.9580(3) 0.0758(3) 0.4008(2) 0.0539(9) Uani 1 1 d . . .
O4 O 0.7258(4) 0.2549(3) 0.3969(2) 0.0391(10) Uani 1 1 d . . .
O3 O 0.7408(3) 0.3327(3) 0.2234(2) 0.0381(9) Uani 1 1 d . . .
O5 O 0.9140(4) 0.3163(3) 0.3366(3) 0.0544(11) Uani 1 1 d . . .
O2 O 0.4184(3) 0.5400(2) 0.2367(2) 0.0193(7) Uani 1 1 d . . .
O1 O 0.0743(3) 0.5474(2) 0.2369(2) 0.0205(7) Uani 1 1 d . . .
N1 N 0.2159(3) 0.5924(3) 0.1001(3) 0.0185(8) Uani 1 1 d . . .
N3 N 0.2994(3) 0.3700(3) 0.2887(3) 0.0184(8) Uani 1 1 d . . .
N2 N 0.2501(3) 0.5900(3) 0.3459(3) 0.0198(8) Uani 1 1 d . . .
N4 N 0.4018(4) 0.0243(3) 0.3855(3) 0.0318(10) Uani 1 1 d . . .
C30 C 0.8869(5) 0.1400(4) 0.3172(4) 0.0320(12) Uani 1 1 d . . .
C27 C 0.3688(4) 0.1348(4) 0.3553(3) 0.0225(10) Uani 1 1 d . . .
C7 C 0.0923(4) 0.6073(4) 0.0671(3) 0.0218(10) Uani 1 1 d . . .
C24 C 0.2120(4) 0.3121(4) 0.3251(3) 0.0214(10) Uani 1 1 d . . .
H24 H 0.1269 0.3516 0.3278 0.026 Uiso 1 1 calc R . .
C18 C 0.3630(4) 0.6034(4) 0.3675(3) 0.0184(10) Uani 1 1 d . . .
C1 C 0.0124(4) 0.5781(3) 0.1503(3) 0.0190(10) Uani 1 1 d . . .
C23 C 0.4218(4) 0.3076(4) 0.2878(3) 0.0197(10) Uani 1 1 d . . .
H23 H 0.4845 0.3444 0.2638 0.024 Uiso 1 1 calc R . .
C26 C 0.2420(4) 0.1996(4) 0.3579(3) 0.0221(10) Uani 1 1 d . . .
H26 H 0.1777 0.1648 0.3824 0.027 Uiso 1 1 calc R . .
C17 C 0.3882(4) 0.6419(4) 0.4445(3) 0.0188(10) Uani 1 1 d . . .
H17 H 0.3169 0.6591 0.4795 0.023 Uiso 1 1 calc R . .
C12 C 0.4619(4) 0.5724(3) 0.3035(3) 0.0168(10) Uani 1 1 d . . .
C2 C -0.1168(5) 0.5770(4) 0.1460(3) 0.0250(11) Uani 1 1 d . . .
H2 H -0.1502 0.5538 0.2068 0.030 Uiso 1 1 calc R . .
C13 C 0.5902(4) 0.5727(4) 0.3052(3) 0.0238(11) Uani 1 1 d . . .
H13 H 0.6368 0.5483 0.2583 0.029 Uiso 1 1 calc R . .
C16 C 0.4994(5) 0.6579(4) 0.4755(3) 0.0240(11) Uani 1 1 d . . .
H16 H 0.4908 0.6844 0.5279 0.029 Uiso 1 1 calc R . .
C8 C 0.3102(4) 0.6233(4) 0.0295(3) 0.0248(11) Uani 1 1 d . . .
H8A H 0.2974 0.6015 -0.0267 0.030 Uiso 1 1 calc R . .
H8B H 0.3973 0.5823 0.0602 0.030 Uiso 1 1 calc R . .
C25 C 0.4592(4) 0.1962(4) 0.3192(3) 0.0222(10) Uani 1 1 d . . .
H25 H 0.5456 0.1591 0.3171 0.027 Uiso 1 1 calc R . .
C19 C 0.1387(5) 0.6114(4) 0.4043(4) 0.0293(12) Uani 1 1 d . . .
H19A H 0.1714 0.6050 0.4691 0.035 Uiso 1 1 calc R . .
H19B H 0.0942 0.5544 0.4133 0.035 Uiso 1 1 calc R . .
C6 C 0.0471(5) 0.6434(4) -0.0336(3) 0.0243(11) Uani 1 1 d . . .
H6 H 0.1090 0.6601 -0.0776 0.029 Uiso 1 1 calc R . .
C15 C 0.6233(5) 0.6413(4) 0.4421(3) 0.0269(11) Uani 1 1 d . . .
H15 H 0.6860 0.6573 0.4747 0.032 Uiso 1 1 calc R . .
C3 C -0.2061(5) 0.6057(4) 0.0631(4) 0.0289(12) Uani 1 1 d . . .
H3 H -0.2896 0.6002 0.0774 0.035 Uiso 1 1 calc R . .
C5 C -0.0722(5) 0.6577(4) -0.0766(3) 0.0293(12) Uani 1 1 d . . .
H5 H -0.0788 0.6831 -0.1451 0.035 Uiso 1 1 calc R . .
C14 C 0.6621(4) 0.6036(4) 0.3656(3) 0.0265(11) Uani 1 1 d . . .
H14 H 0.7486 0.5979 0.3523 0.032 Uiso 1 1 calc R . .
C4 C -0.1862(5) 0.6403(4) -0.0342(4) 0.0299(12) Uani 1 1 d . . .
H4 H -0.2571 0.6540 -0.0778 0.036 Uiso 1 1 calc R . .
C20 C 0.0431(5) 0.7209(5) 0.3604(4) 0.0395(14) Uani 1 1 d . . .
H20 H 0.0072 0.7250 0.2967 0.047 Uiso 1 1 calc R . .
C9 C 0.3002(5) 0.7467(4) -0.0070(4) 0.0289(11) Uani 1 1 d . . .
H9 H 0.2149 0.7865 -0.0437 0.035 Uiso 1 1 calc R . .
C28 C 0.3058(5) -0.0366(4) 0.4238(4) 0.0411(14) Uani 1 1 d . . .
H28A H 0.2595 -0.0090 0.4717 0.062 Uiso 1 1 calc R . .
H28B H 0.3496 -0.1140 0.4543 0.062 Uiso 1 1 calc R . .
H28C H 0.2454 -0.0267 0.3707 0.062 Uiso 1 1 calc R . .
C29 C 0.5315(5) -0.0406(4) 0.3753(4) 0.0416(14) Uani 1 1 d . . .
H29A H 0.5539 -0.0116 0.3090 0.062 Uiso 1 1 calc R . .
H29B H 0.5319 -0.1165 0.3901 0.062 Uiso 1 1 calc R . .
H29C H 0.5938 -0.0362 0.4202 0.062 Uiso 1 1 calc R . .
C10 C 0.4042(5) 0.7686(5) -0.0784(4) 0.0436(15) Uani 1 1 d . . .
H10A H 0.3975 0.8465 -0.1026 0.065 Uiso 1 1 calc R . .
H10B H 0.3917 0.7449 -0.1327 0.065 Uiso 1 1 calc R . .
H10C H 0.4890 0.7283 -0.0448 0.065 Uiso 1 1 calc R . .
C22 C -0.0688(6) 0.7312(6) 0.4269(5) 0.063(2) Uani 1 1 d . . .
H22A H -0.1094 0.6731 0.4338 0.094 Uiso 1 1 calc R . .
H22B H -0.1318 0.8019 0.3979 0.094 Uiso 1 1 calc R . .
H22C H -0.0354 0.7252 0.4906 0.094 Uiso 1 1 calc R . .
C21 C 0.0989(6) 0.8150(5) 0.3434(5) 0.0514(16) Uani 1 1 d . . .
H21A H 0.1259 0.8176 0.4056 0.077 Uiso 1 1 calc R . .
H21B H 0.0344 0.8828 0.3080 0.077 Uiso 1 1 calc R . .
H21C H 0.1728 0.8058 0.3054 0.077 Uiso 1 1 calc R . .
C11 C 0.3103(7) 0.7904(5) 0.0756(4) 0.0540(17) Uani 1 1 d . . .
H11A H 0.3933 0.7526 0.1128 0.081 Uiso 1 1 calc R . .
H11B H 0.2420 0.7780 0.1180 0.081 Uiso 1 1 calc R . .
H11C H 0.3021 0.8684 0.0487 0.081 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.826(3) . ?
Al1 O2 1.834(3) . ?
Al1 N1 1.907(4) . ?
Al1 N2 1.923(3) . ?
Al1 N3 1.963(4) . ?
S1 O3 1.414(4) . ?
S1 O5 1.426(4) . ?
S1 O4 1.430(3) . ?
S1 C30 1.803(5) . ?
F1 C30 1.339(6) . ?
F2 C30 1.340(5) . ?
F3 C30 1.324(6) . ?
O2 C12 1.313(5) . ?
O1 C1 1.305(5) . ?
N1 C7 1.350(6) . ?
N1 C8 1.462(5) . ?
N3 C23 1.353(5) . ?
N3 C24 1.357(5) . ?
N2 C18 1.321(5) . ?
N2 C19 1.472(5) . ?
N4 C27 1.334(6) . ?
N4 C29 1.460(6) . ?
N4 C28 1.464(6) . ?
C27 C26 1.408(6) . ?
C27 C25 1.413(6) . ?
C7 C6 1.415(6) . ?
C7 C1 1.473(6) . ?
C24 C26 1.359(6) . ?
C24 H24 0.9300 . ?
C18 C17 1.424(5) . ?
C18 C12 1.463(5) . ?
C1 C2 1.387(6) . ?
C23 C25 1.345(6) . ?
C23 H23 0.9300 . ?
C26 H26 0.9300 . ?
C17 C16 1.366(6) . ?
C17 H17 0.9300 . ?
C12 C13 1.373(6) . ?
C2 C3 1.419(7) . ?
C2 H2 0.9300 . ?
C13 C14 1.392(6) . ?
C13 H13 0.9300 . ?
C16 C15 1.391(6) . ?
C16 H16 0.9300 . ?
C8 C9 1.524(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C25 H25 0.9300 . ?
C19 C20 1.477(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C6 C5 1.363(7) . ?
C6 H6 0.9300 . ?
C15 C14 1.375(6) . ?
C15 H15 0.9300 . ?
C3 C4 1.358(6) . ?
C3 H3 0.9300 . ?
C5 C4 1.396(6) . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C4 H4 0.9300 . ?
C20 C21 1.473(8) . ?
C20 C22 1.532(7) . ?
C20 H20 0.9800 . ?
C9 C11 1.506(7) . ?
C9 C10 1.526(6) . ?
C9 H9 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
O1 Al1 O2 171.68(15) . . ?
O1 Al1 N1 83.44(15) . . ?
O2 Al1 N1 93.56(14) . . ?
O1 Al1 N2 94.18(14) . . ?
O2 Al1 N2 82.66(14) . . ?
N1 Al1 N2 136.71(17) . . ?
O1 Al1 N3 94.70(14) . . ?
O2 Al1 N3 93.62(15) . . ?
N1 Al1 N3 111.78(15) . . ?
N2 Al1 N3 111.50(16) . . ?
O3 S1 O5 115.3(2) . . ?
O3 S1 O4 114.5(2) . . ?
O5 S1 O4 115.4(2) . . ?
O3 S1 C30 103.8(2) . . ?
O5 S1 C30 103.4(2) . . ?
O4 S1 C30 101.9(2) . . ?
C12 O2 Al1 117.1(2) . . ?
C1 O1 Al1 116.8(3) . . ?
C7 N1 C8 119.6(4) . . ?
C7 N1 Al1 114.5(3) . . ?
C8 N1 Al1 125.9(3) . . ?
C23 N3 C24 115.2(4) . . ?
C23 N3 Al1 123.0(3) . . ?
C24 N3 Al1 121.8(3) . . ?
C18 N2 C19 121.0(3) . . ?
C18 N2 Al1 114.6(3) . . ?
C19 N2 Al1 124.3(3) . . ?
C27 N4 C29 121.8(4) . . ?
C27 N4 C28 120.9(4) . . ?
C29 N4 C28 117.1(4) . . ?
F3 C30 F1 106.5(4) . . ?
F3 C30 F2 106.4(4) . . ?
F1 C30 F2 106.1(4) . . ?
F3 C30 S1 112.4(4) . . ?
F1 C30 S1 112.4(3) . . ?
F2 C30 S1 112.5(3) . . ?
N4 C27 C26 123.0(4) . . ?
N4 C27 C25 122.5(4) . . ?
C26 C27 C25 114.6(4) . . ?
N1 C7 C6 124.6(4) . . ?
N1 C7 C1 110.5(4) . . ?
C6 C7 C1 124.9(4) . . ?
N3 C24 C26 123.7(4) . . ?
N3 C24 H24 118.2 . . ?
C26 C24 H24 118.2 . . ?
N2 C18 C17 124.8(4) . . ?
N2 C18 C12 112.0(3) . . ?
C17 C18 C12 123.2(4) . . ?
O1 C1 C2 118.3(4) . . ?
O1 C1 C7 114.3(4) . . ?
C2 C1 C7 127.3(4) . . ?
C25 C23 N3 124.7(4) . . ?
C25 C23 H23 117.7 . . ?
N3 C23 H23 117.7 . . ?
C24 C26 C27 121.1(4) . . ?
C24 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C16 C17 C18 130.9(4) . . ?
C16 C17 H17 114.6 . . ?
C18 C17 H17 114.6 . . ?
O2 C12 C13 117.8(3) . . ?
O2 C12 C18 113.5(4) . . ?
C13 C12 C18 128.7(4) . . ?
C1 C2 C3 130.1(4) . . ?
C1 C2 H2 115.0 . . ?
C3 C2 H2 115.0 . . ?
C12 C13 C14 130.6(4) . . ?
C12 C13 H13 114.7 . . ?
C14 C13 H13 114.7 . . ?
C17 C16 C15 131.1(4) . . ?
C17 C16 H16 114.5 . . ?
C15 C16 H16 114.5 . . ?
N1 C8 C9 113.8(4) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C23 C25 C27 120.8(4) . . ?
C23 C25 H25 119.6 . . ?
C27 C25 H25 119.6 . . ?
N2 C19 C20 114.6(4) . . ?
N2 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
N2 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C5 C6 C7 130.6(4) . . ?
C5 C6 H6 114.7 . . ?
C7 C6 H6 114.7 . . ?
C14 C15 C16 126.4(4) . . ?
C14 C15 H15 116.8 . . ?
C16 C15 H15 116.8 . . ?
C4 C3 C2 128.9(5) . . ?
C4 C3 H3 115.6 . . ?
C2 C3 H3 115.6 . . ?
C6 C5 C4 130.3(5) . . ?
C6 C5 H5 114.8 . . ?
C4 C5 H5 114.8 . . ?
C15 C14 C13 129.1(4) . . ?
C15 C14 H14 115.4 . . ?
C13 C14 H14 115.4 . . ?
C3 C4 C5 127.8(5) . . ?
C3 C4 H4 116.1 . . ?
C5 C4 H4 116.1 . . ?
C21 C20 C19 113.9(5) . . ?
C21 C20 C22 109.5(5) . . ?
C19 C20 C22 109.3(5) . . ?
C21 C20 H20 108.0 . . ?
C19 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C11 C9 C8 112.9(4) . . ?
C11 C9 C10 111.2(4) . . ?
C8 C9 C10 109.1(4) . . ?
C11 C9 H9 107.8 . . ?
C8 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 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
O1 Al1 O2 C12 70.9(10) . . . . ?
N1 Al1 O2 C12 139.4(3) . . . . ?
N2 Al1 O2 C12 2.8(3) . . . . ?
N3 Al1 O2 C12 -108.4(3) . . . . ?
O2 Al1 O1 C1 75.3(10) . . . . ?
N1 Al1 O1 C1 6.1(3) . . . . ?
N2 Al1 O1 C1 142.7(3) . . . . ?
N3 Al1 O1 C1 -105.3(3) . . . . ?
O1 Al1 N1 C7 -5.0(3) . . . . ?
O2 Al1 N1 C7 -177.2(3) . . . . ?
N2 Al1 N1 C7 -94.1(3) . . . . ?
N3 Al1 N1 C7 87.5(3) . . . . ?
O1 Al1 N1 C8 174.1(3) . . . . ?
O2 Al1 N1 C8 1.9(3) . . . . ?
N2 Al1 N1 C8 84.9(4) . . . . ?
N3 Al1 N1 C8 -93.5(3) . . . . ?
O1 Al1 N3 C23 166.2(3) . . . . ?
O2 Al1 N3 C23 -13.9(3) . . . . ?
N1 Al1 N3 C23 81.4(4) . . . . ?
N2 Al1 N3 C23 -97.4(3) . . . . ?
O1 Al1 N3 C24 -13.3(3) . . . . ?
O2 Al1 N3 C24 166.6(3) . . . . ?
N1 Al1 N3 C24 -98.1(3) . . . . ?
N2 Al1 N3 C24 83.1(3) . . . . ?
O1 Al1 N2 C18 -174.2(3) . . . . ?
O2 Al1 N2 C18 -2.0(3) . . . . ?
N1 Al1 N2 C18 -89.3(4) . . . . ?
N3 Al1 N2 C18 89.1(3) . . . . ?
O1 Al1 N2 C19 9.6(4) . . . . ?
O2 Al1 N2 C19 -178.1(4) . . . . ?
N1 Al1 N2 C19 94.5(4) . . . . ?
N3 Al1 N2 C19 -87.1(4) . . . . ?
O3 S1 C30 F3 178.7(3) . . . . ?
O5 S1 C30 F3 57.9(4) . . . . ?
O4 S1 C30 F3 -62.1(4) . . . . ?
O3 S1 C30 F1 -61.2(4) . . . . ?
O5 S1 C30 F1 178.1(4) . . . . ?
O4 S1 C30 F1 58.1(4) . . . . ?
O3 S1 C30 F2 58.6(4) . . . . ?
O5 S1 C30 F2 -62.1(4) . . . . ?
O4 S1 C30 F2 177.9(4) . . . . ?
C29 N4 C27 C26 175.5(4) . . . . ?
C28 N4 C27 C26 -0.1(7) . . . . ?
C29 N4 C27 C25 -5.4(7) . . . . ?
C28 N4 C27 C25 179.1(4) . . . . ?
C8 N1 C7 C6 5.3(6) . . . . ?
Al1 N1 C7 C6 -175.6(3) . . . . ?
C8 N1 C7 C1 -176.1(3) . . . . ?
Al1 N1 C7 C1 3.0(4) . . . . ?
C23 N3 C24 C26 -0.8(6) . . . . ?
Al1 N3 C24 C26 178.8(3) . . . . ?
C19 N2 C18 C17 -2.1(7) . . . . ?
Al1 N2 C18 C17 -178.4(3) . . . . ?
C19 N2 C18 C12 177.1(4) . . . . ?
Al1 N2 C18 C12 0.9(5) . . . . ?
Al1 O1 C1 C2 172.2(3) . . . . ?
Al1 O1 C1 C7 -6.0(5) . . . . ?
N1 C7 C1 O1 1.7(5) . . . . ?
C6 C7 C1 O1 -179.7(4) . . . . ?
N1 C7 C1 C2 -176.3(4) . . . . ?
C6 C7 C1 C2 2.3(7) . . . . ?
C24 N3 C23 C25 0.5(6) . . . . ?
Al1 N3 C23 C25 -179.0(3) . . . . ?
N3 C24 C26 C27 -0.4(7) . . . . ?
N4 C27 C26 C24 -179.1(4) . . . . ?
C25 C27 C26 C24 1.7(6) . . . . ?
N2 C18 C17 C16 178.9(5) . . . . ?
C12 C18 C17 C16 -0.3(8) . . . . ?
Al1 O2 C12 C13 176.7(3) . . . . ?
Al1 O2 C12 C18 -3.0(5) . . . . ?
N2 C18 C12 O2 1.3(5) . . . . ?
C17 C18 C12 O2 -179.5(4) . . . . ?
N2 C18 C12 C13 -178.3(4) . . . . ?
C17 C18 C12 C13 0.9(7) . . . . ?
O1 C1 C2 C3 180.0(4) . . . . ?
C7 C1 C2 C3 -2.1(8) . . . . ?
O2 C12 C13 C14 179.1(5) . . . . ?
C18 C12 C13 C14 -1.3(8) . . . . ?
C18 C17 C16 C15 -0.2(9) . . . . ?
C7 N1 C8 C9 80.8(5) . . . . ?
Al1 N1 C8 C9 -98.2(4) . . . . ?
N3 C23 C25 C27 0.9(7) . . . . ?
N4 C27 C25 C23 178.8(4) . . . . ?
C26 C27 C25 C23 -2.0(6) . . . . ?
C18 N2 C19 C20 98.7(5) . . . . ?
Al1 N2 C19 C20 -85.3(5) . . . . ?
N1 C7 C6 C5 177.2(4) . . . . ?
C1 C7 C6 C5 -1.2(8) . . . . ?
C17 C16 C15 C14 0.4(9) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
C7 C6 C5 C4 -0.5(9) . . . . ?
C16 C15 C14 C13 -0.6(9) . . . . ?
C12 C13 C14 C15 1.1(9) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C6 C5 C4 C3 1.3(9) . . . . ?
N2 C19 C20 C21 -58.6(6) . . . . ?
N2 C19 C20 C22 178.6(4) . . . . ?
N1 C8 C9 C11 54.9(6) . . . . ?
N1 C8 C9 C10 179.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.091
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.000 0.000 382 91 ' '
_platon_squeeze_details          
;
;
