# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_MX104_20
_database_code_depnum_ccdc_archive 'CCDC 2175768'
loop_
_audit_author_name
_audit_author_address
'Craig Forsyth'
;Monash University
Australia
;
_audit_update_record             
;
2022-05-29 deposited with the CCDC.	2023-12-01 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         'C23 H25 Al F6 N2 O6 S2'
_chemical_formula_sum            'C23 H25 Al F6 N2 O6 S2'
_chemical_formula_weight         630.55

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'
F F 0.0727 0.0534 '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'

_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                   9.4060(2)
_cell_length_b                   11.1167(2)
_cell_length_c                   15.5637(3)
_cell_angle_alpha                75.810(2)
_cell_angle_beta                 72.977(2)
_cell_angle_gamma                66.135(2)
_cell_volume                     1408.04(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11884
_cell_measurement_theta_min      4.3960
_cell_measurement_theta_max      77.1260

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.756
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.83501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            28857
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.395
_diffrn_reflns_theta_max         77.431
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5837
_reflns_number_gt                5074
_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 1.171.40.81a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0509P)²+0.6301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         5837
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
S1 S 0.22360(5) 0.09934(4) 0.37115(3) 0.01972(11) Uani 1 1 d . . . . .
S2 S 0.21196(5) 0.36661(4) 0.13953(3) 0.02419(12) Uani 1 1 d . . . . .
Al1 Al 0.45889(5) 0.24762(5) 0.26324(3) 0.01685(12) Uani 1 1 d . . . . .
F1 F 0.40840(17) -0.10200(15) 0.46349(11) 0.0557(4) Uani 1 1 d . . . . .
F2 F 0.15929(17) -0.06065(15) 0.51375(10) 0.0485(4) Uani 1 1 d . . . . .
F3 F 0.2663(2) 0.06288(15) 0.53575(9) 0.0516(4) Uani 1 1 d . . . . .
F4 F 0.01748(19) 0.48042(14) 0.27909(11) 0.0581(4) Uani 1 1 d . . . . .
F5 F -0.07878(18) 0.53273(17) 0.16076(16) 0.0752(6) Uani 1 1 d . . . . .
F6 F 0.08696(17) 0.61535(12) 0.16726(11) 0.0486(4) Uani 1 1 d . . . . .
O1 O 0.36289(15) 0.14496(13) 0.34079(9) 0.0264(3) Uani 1 1 d . . . . .
O2 O 0.2326(2) 0.01284(13) 0.31492(10) 0.0353(3) Uani 1 1 d . . . . .
O3 O 0.07886(15) 0.20525(14) 0.39636(10) 0.0312(3) Uani 1 1 d . . . . .
O4 O 0.33712(15) 0.35176(12) 0.18742(9) 0.0246(3) Uani 1 1 d . . . . .
O5 O 0.15791(18) 0.25813(14) 0.16967(11) 0.0358(3) Uani 1 1 d . . . . .
O6 O 0.2548(2) 0.41116(17) 0.04585(10) 0.0426(4) Uani 1 1 d . . . . .
N1 N 0.65967(17) 0.14326(14) 0.21043(10) 0.0194(3) Uani 1 1 d . . . . .
N2 N 0.50394(16) 0.35345(14) 0.31686(10) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.3847(2) 0.48215(16) 0.33721(13) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.2715(2) 0.49125(19) 0.41936(13) 0.0259(4) Uani 1 1 d . . . . .
C3 C 0.1569(2) 0.6169(2) 0.43409(15) 0.0329(5) Uani 1 1 d . . . . .
H3 H 0.077119 0.625855 0.488680 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1576(3) 0.7277(2) 0.37095(17) 0.0382(5) Uani 1 1 d . . . . .
H4 H 0.079468 0.812190 0.382626 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2712(3) 0.71675(19) 0.29084(16) 0.0349(5) Uani 1 1 d . . . . .
H5 H 0.271110 0.794203 0.248118 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3865(2) 0.59340(18) 0.27147(14) 0.0261(4) Uani 1 1 d . . . . .
C7 C 0.2738(2) 0.3727(2) 0.49122(14) 0.0333(4) Uani 1 1 d . . . . .
H7A H 0.254513 0.307667 0.467911 0.050 Uiso 1 1 calc R U . . .
H7B H 0.190477 0.400949 0.545049 0.050 Uiso 1 1 calc R U . . .
H7C H 0.377993 0.332083 0.507584 0.050 Uiso 1 1 calc R U . . .
C8 C 0.5084(3) 0.58151(19) 0.18324(15) 0.0318(4) Uani 1 1 d . . . . .
H8A H 0.494218 0.670049 0.147904 0.048 Uiso 1 1 calc R U . . .
H8B H 0.494899 0.525614 0.148632 0.048 Uiso 1 1 calc R U . . .
H8C H 0.615547 0.541110 0.195704 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6520(2) 0.32129(17) 0.32898(12) 0.0204(3) Uani 1 1 d . . . . .
C10 C 0.6786(2) 0.40331(19) 0.38200(14) 0.0279(4) Uani 1 1 d . . . . .
H10A H 0.659043 0.493785 0.349119 0.042 Uiso 1 1 calc R U . . .
H10B H 0.788749 0.363450 0.389815 0.042 Uiso 1 1 calc R U . . .
H10C H 0.605422 0.406277 0.441696 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7828(2) 0.21599(17) 0.29318(12) 0.0219(3) Uani 1 1 d . . . . .
H11 H 0.878806 0.195186 0.311728 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7896(2) 0.13752(17) 0.23332(12) 0.0209(3) Uani 1 1 d . . . . .
C13 C 0.9503(2) 0.0454(2) 0.19141(15) 0.0301(4) Uani 1 1 d . . . . .
H13A H 0.952181 -0.046120 0.206501 0.045 Uiso 1 1 calc R U . . .
H13B H 1.032435 0.051586 0.215084 0.045 Uiso 1 1 calc R U . . .
H13C H 0.970990 0.070523 0.125303 0.045 Uiso 1 1 calc R U . . .
C14 C 0.67814(19) 0.07037(17) 0.13980(12) 0.0216(3) Uani 1 1 d . . . . .
C15 C 0.6795(2) -0.06013(19) 0.16262(15) 0.0287(4) Uani 1 1 d . . . . .
C16 C 0.6933(2) -0.1236(2) 0.09149(18) 0.0392(5) Uani 1 1 d . . . . .
H16 H 0.695258 -0.212284 0.104590 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7040(3) -0.0611(3) 0.00373(18) 0.0439(6) Uani 1 1 d . . . . .
H17 H 0.711916 -0.106029 -0.043078 0.053 Uiso 1 1 calc R U . . .
C18 C 0.7035(3) 0.0673(2) -0.01709(15) 0.0377(5) Uani 1 1 d . . . . .
H18 H 0.711699 0.109721 -0.078327 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6909(2) 0.1355(2) 0.05058(13) 0.0274(4) Uani 1 1 d . . . . .
C20 C 0.6723(3) -0.1328(2) 0.25783(16) 0.0385(5) Uani 1 1 d . . . . .
H20A H 0.660708 -0.073508 0.298802 0.058 Uiso 1 1 calc R U . . .
H20B H 0.770590 -0.210530 0.260179 0.058 Uiso 1 1 calc R U . . .
H20C H 0.580892 -0.161890 0.276700 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6965(3) 0.2733(2) 0.02610(14) 0.0355(5) Uani 1 1 d . . . . .
H21A H 0.722815 0.295632 -0.040130 0.053 Uiso 1 1 calc R U . . .
H21B H 0.778011 0.276809 0.051808 0.053 Uiso 1 1 calc R U . . .
H21C H 0.592465 0.337153 0.050678 0.053 Uiso 1 1 calc R U . . .
C22 C 0.2679(2) -0.00610(19) 0.47767(14) 0.0281(4) Uani 1 1 d . . . . .
C23 C 0.0499(2) 0.5076(2) 0.18922(17) 0.0374(5) Uani 1 1 d . . . . .


_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 O2 1.4147(14) . ?
S1 O3 1.4178(14) . ?
S1 O1 1.5016(13) . ?
S1 C22 1.831(2) . ?
S2 O6 1.4132(16) . ?
S2 O5 1.4184(15) . ?
S2 O4 1.5049(13) . ?
S2 C23 1.830(2) . ?
Al1 O4 1.7588(13) . ?
Al1 O1 1.7592(13) . ?
Al1 N2 1.8309(15) . ?
Al1 N1 1.8368(15) . ?
F1 C22 1.318(2) . ?
F2 C22 1.313(2) . ?
F3 C22 1.314(2) . ?
F4 C23 1.326(3) . ?
F5 C23 1.311(3) . ?
F6 C23 1.319(3) . ?
N1 C12 1.344(2) . ?
N1 C14 1.451(2) . ?
N2 C9 1.349(2) . ?
N2 C1 1.456(2) . ?
C1 C2 1.399(3) . ?
C1 C6 1.401(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.502(3) . ?
C3 C4 1.375(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.398(3) . ?
C6 C8 1.504(3) . ?
C9 C11 1.396(2) . ?
C9 C10 1.500(2) . ?
C11 C12 1.397(3) . ?
C12 C13 1.502(2) . ?
C14 C19 1.395(3) . ?
C14 C15 1.402(3) . ?
C15 C16 1.402(3) . ?
C15 C20 1.501(3) . ?
C16 C17 1.367(4) . ?
C17 C18 1.383(4) . ?
C18 C19 1.394(3) . ?
C19 C21 1.503(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 120.13(9) . . ?
O2 S1 O1 112.15(9) . . ?
O3 S1 O1 111.38(8) . . ?
O2 S1 C22 105.58(9) . . ?
O3 S1 C22 105.64(9) . . ?
O1 S1 C22 99.38(8) . . ?
O6 S2 O5 120.72(10) . . ?
O6 S2 O4 110.67(9) . . ?
O5 S2 O4 111.40(8) . . ?
O6 S2 C23 106.62(10) . . ?
O5 S2 C23 105.73(10) . . ?
O4 S2 C23 99.18(9) . . ?
O4 Al1 O1 109.35(6) . . ?
O4 Al1 N2 107.80(6) . . ?
O1 Al1 N2 113.80(7) . . ?
O4 Al1 N1 115.46(7) . . ?
O1 Al1 N1 108.97(7) . . ?
N2 Al1 N1 101.42(7) . . ?
S1 O1 Al1 148.50(9) . . ?
S2 O4 Al1 145.78(9) . . ?
C12 N1 C14 119.54(14) . . ?
C12 N1 Al1 121.28(12) . . ?
C14 N1 Al1 119.12(11) . . ?
C9 N2 C1 118.58(14) . . ?
C9 N2 Al1 121.02(12) . . ?
C1 N2 Al1 119.99(11) . . ?
C2 C1 C6 122.23(16) . . ?
C2 C1 N2 120.02(16) . . ?
C6 C1 N2 117.74(16) . . ?
C1 C2 C3 117.51(19) . . ?
C1 C2 C7 122.08(16) . . ?
C3 C2 C7 120.38(18) . . ?
C4 C3 C2 121.2(2) . . ?
C3 C4 C5 120.35(18) . . ?
C4 C5 C6 121.0(2) . . ?
C5 C6 C1 117.68(19) . . ?
C5 C6 C8 120.85(18) . . ?
C1 C6 C8 121.47(16) . . ?
N2 C9 C11 122.99(16) . . ?
N2 C9 C10 118.83(15) . . ?
C11 C9 C10 118.17(15) . . ?
C9 C11 C12 127.77(16) . . ?
N1 C12 C11 122.91(15) . . ?
N1 C12 C13 119.03(16) . . ?
C11 C12 C13 118.04(16) . . ?
C19 C14 C15 122.29(17) . . ?
C19 C14 N1 117.76(16) . . ?
C15 C14 N1 119.93(17) . . ?
C16 C15 C14 117.1(2) . . ?
C16 C15 C20 120.28(19) . . ?
C14 C15 C20 122.64(18) . . ?
C17 C16 C15 121.6(2) . . ?
C16 C17 C18 120.2(2) . . ?
C17 C18 C19 120.9(2) . . ?
C18 C19 C14 117.93(19) . . ?
C18 C19 C21 120.07(19) . . ?
C14 C19 C21 121.97(17) . . ?
F2 C22 F3 108.82(18) . . ?
F2 C22 F1 108.25(17) . . ?
F3 C22 F1 108.42(17) . . ?
F2 C22 S1 108.52(13) . . ?
F3 C22 S1 111.56(13) . . ?
F1 C22 S1 111.19(14) . . ?
F5 C23 F6 108.90(18) . . ?
F5 C23 F4 108.4(2) . . ?
F6 C23 F4 107.5(2) . . ?
F5 C23 S2 109.66(18) . . ?
F6 C23 S2 111.67(15) . . ?
F4 C23 S2 110.59(14) . . ?

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_MX44_19A
_database_code_depnum_ccdc_archive 'CCDC 2175770'
loop_
_audit_author_name
_audit_author_address
'Craig Forsyth'
;Monash University
Australia
;
_audit_update_record             
;
2022-05-29 deposited with the CCDC.	2023-12-01 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         'C19 H17 Al F6 N2 O6 S2'
_chemical_formula_sum            'C19 H17 Al F6 N2 O6 S2'
_chemical_formula_weight         574.45

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'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.7709(3)
_cell_length_b                   10.35930(10)
_cell_length_c                   13.0575(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.364(2)
_cell_angle_gamma                90
_cell_volume                     2472.31(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    10279
_cell_measurement_theta_min      4.8840
_cell_measurement_theta_max      77.2350

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.67231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            16389
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.839
_diffrn_reflns_theta_max         77.580
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2606
_reflns_number_gt                2378
_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 1.171.40.49a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_structure_solution    'Shelxs-2018/3 (sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 The triflate group O1, O2, O3, S1, C10, F1, F2, F3 was modelled as disordered over 
 two positions with refined occupancies 0.82:0.18. SADI restraints were applied to 
 the CF3 groups and a global SIMU was applied to atoms <0.8 Å apart.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²+1.1516P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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       0.00096(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2606
_refine_ls_number_parameters     239
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.094
_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
S1 S 0.00451(3) 0.18946(6) 0.05070(5) 0.0418(2) Uani 0.817(3) 1 d . . P A 1
S1' S -0.0148(2) 0.2390(5) 0.0782(3) 0.0622(13) Uani 0.183(3) 1 d . . P A 2
Al1 Al 0.000000 0.02060(6) 0.250000 0.0357(2) Uani 1 2 d S T P . .
F1 F 0.1148(3) 0.3127(5) 0.2149(4) 0.1381(15) Uani 0.817(3) 1 d D U P A 1
F2 F 0.0695(3) 0.3965(4) 0.0434(3) 0.1181(11) Uani 0.817(3) 1 d D U P A 1
F3 F 0.0123(2) 0.4114(2) 0.1443(3) 0.1360(12) Uani 0.817(3) 1 d D . P A 1
F1' F 0.1050(14) 0.2817(19) 0.2343(13) 0.140(6) Uani 0.183(3) 1 d D U P A 2
F2' F 0.0757(13) 0.4142(14) 0.0940(14) 0.121(5) Uani 0.183(3) 1 d D U P A 2
F3' F 0.1086(7) 0.2173(14) 0.0789(13) 0.142(6) Uani 0.183(3) 1 d D . P A 2
O1 O -0.0024(4) 0.1265(6) 0.1468(7) 0.0629(14) Uani 0.817(3) 1 d . U P A 1
O2 O -0.0639(2) 0.2321(5) -0.0413(5) 0.0709(10) Uani 0.817(3) 1 d . U P A 1
O3 O 0.05208(13) 0.1164(2) 0.0252(2) 0.0737(6) Uani 0.817(3) 1 d . . P A 1
O1' O -0.0070(17) 0.149(2) 0.145(3) 0.038(3) Uani 0.183(3) 1 d . U P A 2
O2' O -0.0466(10) 0.208(2) -0.0433(18) 0.067(4) Uani 0.183(3) 1 d . U P A 2
O3' O -0.0438(7) 0.3290(14) 0.1272(11) 0.102(4) Uani 0.183(3) 1 d . . P A 2
N1 N -0.07753(7) -0.09019(13) 0.19909(11) 0.0402(3) Uani 1 1 d . . . . .
C1 C -0.06819(10) -0.21875(17) 0.20476(15) 0.0457(4) Uani 1 1 d . . . . .
C2 C 0.000000 -0.2761(2) 0.250000 0.0495(6) Uani 1 2 d S T P . .
H2 H 0.000001 -0.365923 0.250001 0.059 Uiso 1 2 calc R U P . .
C3 C -0.13440(13) -0.3047(2) 0.1590(2) 0.0692(6) Uani 1 1 d . . . . .
H3A H -0.155259 -0.301457 0.210666 0.104 Uiso 1 1 calc R U . . .
H3B H -0.120350 -0.391772 0.154027 0.104 Uiso 1 1 calc R U . . .
H3C H -0.169867 -0.275646 0.083108 0.104 Uiso 1 1 calc R U . . .
C4 C -0.14979(9) -0.03530(17) 0.15356(16) 0.0462(4) Uani 1 1 d . . . . .
C5 C -0.18306(12) -0.0298(3) 0.2231(2) 0.0711(6) Uani 1 1 d . . . . .
H5 H -0.160582 -0.065651 0.297326 0.085 Uiso 1 1 calc R U . . .
C6 C -0.25080(14) 0.0303(3) 0.1803(3) 0.0951(10) Uani 1 1 d . . . . .
H6 H -0.274010 0.034086 0.226067 0.114 Uiso 1 1 calc R U . . .
C7 C -0.28371(12) 0.0839(3) 0.0712(3) 0.0936(10) Uani 1 1 d . . . . .
H7 H -0.328961 0.124144 0.043466 0.112 Uiso 1 1 calc R U . . .
C8 C -0.25004(13) 0.0783(3) 0.0032(3) 0.0842(8) Uani 1 1 d . . . . .
H8 H -0.272506 0.115023 -0.070666 0.101 Uiso 1 1 calc R U . . .
C9 C -0.18247(11) 0.0181(2) 0.0437(2) 0.0616(5) Uani 1 1 d . . . . .
H9 H -0.159671 0.013870 -0.002690 0.074 Uiso 1 1 calc R U . . .
C10 C 0.0539(3) 0.3361(4) 0.1186(4) 0.0847(13) Uani 0.817(3) 1 d D U P A 1
C10' C 0.0739(13) 0.2913(15) 0.1186(16) 0.090(6) Uani 0.183(3) 1 d D 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
S1 O3 1.404(2) . ?
S1 O2 1.427(4) . ?
S1 O1 1.481(8) . ?
S1 C10 1.811(4) . ?
S1' O1' 1.23(3) . ?
S1' O2' 1.44(2) . ?
S1' O3' 1.416(13) . ?
S1' C10' 1.75(2) . ?
Al1 O1 1.720(7) 2 ?
Al1 O1 1.720(7) . ?
Al1 N1 1.8263(14) 2 ?
Al1 N1 1.8263(14) . ?
Al1 O1' 1.87(3) 2 ?
Al1 O1' 1.87(3) . ?
F1 C10 1.314(6) . ?
F2 C10 1.328(5) . ?
F3 C10 1.322(6) . ?
F1' C10' 1.335(14) . ?
F2' C10' 1.318(14) . ?
F3' C10' 1.316(14) . ?
N1 C1 1.343(2) . ?
N1 C4 1.443(2) . ?
C1 C2 1.383(2) . ?
C1 C3 1.503(3) . ?
C4 C9 1.378(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.371(5) . ?
C7 C8 1.368(5) . ?
C8 C9 1.390(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O2 119.9(2) . . ?
O3 S1 O1 109.0(2) . . ?
O2 S1 O1 113.0(4) . . ?
O3 S1 C10 105.6(2) . . ?
O2 S1 C10 105.0(3) . . ?
O1 S1 C10 102.4(3) . . ?
O1' S1' O2' 116.7(17) . . ?
O1' S1' O3' 97.1(10) . . ?
O2' S1' O3' 125.0(10) . . ?
O1' S1' C10' 104.8(16) . . ?
O2' S1' C10' 105.5(11) . . ?
O3' S1' C10' 105.9(9) . . ?
O1 Al1 O1 100.7(4) 2 . ?
O1 Al1 N1 115.1(3) 2 2 ?
O1 Al1 N1 112.2(2) . 2 ?
O1 Al1 N1 112.2(2) 2 . ?
O1 Al1 N1 115.1(3) . . ?
N1 Al1 N1 102.13(9) 2 . ?
O1 Al1 O1' 6.3(7) 2 2 ?
O1 Al1 O1' 94.9(5) . 2 ?
N1 Al1 O1' 115.6(11) 2 2 ?
N1 Al1 O1' 117.5(7) . 2 ?
N1 Al1 O1' 117.5(7) 2 . ?
N1 Al1 O1' 115.6(11) . . ?
O1' Al1 O1' 89.3(15) 2 . ?
S1 O1 Al1 165.2(4) . . ?
S1' O1' Al1 174.9(15) . . ?
C1 N1 C4 120.56(14) . . ?
C1 N1 Al1 121.59(11) . . ?
C4 N1 Al1 117.84(11) . . ?
N1 C1 C2 122.80(16) . . ?
N1 C1 C3 118.97(17) . . ?
C2 C1 C3 118.23(18) . . ?
C1 C2 C1 129.1(2) 2 . ?
C9 C4 C5 121.07(19) . . ?
C9 C4 N1 119.23(16) . . ?
C5 C4 N1 119.58(18) . . ?
C4 C5 C6 118.8(3) . . ?
C7 C6 C5 120.6(3) . . ?
C8 C7 C6 120.1(2) . . ?
C7 C8 C9 120.5(3) . . ?
C4 C9 C8 119.0(2) . . ?
F1 C10 F3 108.3(5) . . ?
F1 C10 F2 109.5(5) . . ?
F3 C10 F2 109.1(4) . . ?
F1 C10 S1 112.2(3) . . ?
F3 C10 S1 109.4(3) . . ?
F2 C10 S1 108.3(4) . . ?
F3' C10' F2' 112.5(15) . . ?
F3' C10' F1' 110.0(15) . . ?
F2' C10' F1' 107.0(14) . . ?
F3' C10' S1' 113.4(14) . . ?
F2' C10' S1' 112.0(16) . . ?
F1' C10' S1' 101.1(15) . . ?

_refine_diff_density_max         0.287
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_MX110_20
_database_code_depnum_ccdc_archive 'CCDC 2175769'
loop_
_audit_author_name
_audit_author_address
'Craig Forsyth'
;Monash University
Australia
;
_audit_update_record             
;
2022-05-29 deposited with the CCDC.	2023-12-01 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         '2(C17 H17 Al Cl2 N2), C7 H8'
_chemical_formula_sum            'C41 H42 Al2 Cl4 N4'
_chemical_formula_weight         786.54

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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.29940(10)
_cell_length_b                   22.3513(4)
_cell_length_c                   14.5043(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.5240(10)
_cell_angle_gamma                90
_cell_volume                     2042.12(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11711
_cell_measurement_theta_min      5.0220
_cell_measurement_theta_max      77.4460

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.311
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.79085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            26370
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.633
_diffrn_reflns_theta_max         77.540
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4275
_reflns_number_gt                3886
_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 1.171.40.81a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 The lattice solvent molecule was modelled as disordered over a crystallographic 
 symmetry site (-1) and refined at 0.5 occupancy with restrained geometry (DFIX, 
 DANG, FLAT) and restrained anisotropic displacement parameters (ISOR).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0863P)²+1.0113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         4275
_refine_ls_number_parameters     265
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.086
_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
Cl1 Cl 0.86914(8) 0.15047(2) 0.93526(3) 0.03216(16) Uani 1 1 d . . . . .
Cl2 Cl 0.43315(8) 0.24699(2) 0.93362(3) 0.02854(15) Uani 1 1 d . . . . .
Al1 Al 0.53082(9) 0.15621(2) 0.93439(4) 0.02214(16) Uani 1 1 d . . . . .
N1 N 0.4162(3) 0.11396(7) 1.03198(10) 0.0237(3) Uani 1 1 d . . . . .
N2 N 0.4118(3) 0.11258(7) 0.83785(10) 0.0240(3) Uani 1 1 d . . . . .
C1 C 0.4308(3) 0.14117(9) 1.12224(12) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.2581(4) 0.17309(10) 1.15553(14) 0.0334(4) Uani 1 1 d . . . . .
H2 H 0.130648 0.175788 1.120259 0.040 Uiso 1 1 calc R U . . .
C3 C 0.2741(4) 0.20098(11) 1.24094(16) 0.0443(6) Uani 1 1 d . . . . .
H3 H 0.156599 0.222582 1.264536 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4605(5) 0.19735(12) 1.29166(15) 0.0467(6) Uani 1 1 d . . . . .
H4 H 0.470116 0.216206 1.350252 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6333(5) 0.16642(12) 1.25760(16) 0.0450(6) Uani 1 1 d . . . . .
H5 H 0.761502 0.164358 1.292484 0.054 Uiso 1 1 calc R U . . .
C6 C 0.6188(4) 0.13837(10) 1.17212(14) 0.0335(4) Uani 1 1 d . . . . .
H6 H 0.737300 0.117410 1.148145 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3184(3) 0.06110(9) 1.02232(13) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.2816(3) 0.03471(9) 0.93638(13) 0.0251(4) Uani 1 1 d . . . . .
H8 H 0.228108 -0.005027 0.937034 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3142(3) 0.06003(8) 0.84940(13) 0.0247(4) Uani 1 1 d . . . . .
C10 C 0.2400(3) 0.02942(9) 1.10660(13) 0.0284(4) Uani 1 1 d . . . . .
H10A H 0.350807 0.029940 1.154441 0.043 Uiso 1 1 calc R U . . .
H10B H 0.204802 -0.012085 1.090938 0.043 Uiso 1 1 calc R U . . .
H10C H 0.112989 0.049720 1.129469 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2338(4) 0.02664(10) 0.76557(14) 0.0329(4) Uani 1 1 d . . . . .
H11A H 0.100880 0.044791 0.743856 0.049 Uiso 1 1 calc R U . . .
H11B H 0.208609 -0.015309 0.781801 0.049 Uiso 1 1 calc R U . . .
H11C H 0.339853 0.028764 0.716653 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4203(3) 0.13945(9) 0.74754(13) 0.0272(4) Uani 1 1 d . . . . .
C13 C 0.2462(4) 0.17116(11) 0.71472(15) 0.0369(5) Uani 1 1 d . . . . .
H13 H 0.120271 0.173357 0.750104 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2569(5) 0.19971(11) 0.62983(16) 0.0470(6) Uani 1 1 d . . . . .
H14 H 0.137135 0.220871 0.606560 0.056 Uiso 1 1 calc R U . . .
C15 C 0.4413(5) 0.19740(12) 0.57915(16) 0.0515(7) Uani 1 1 d . . . . .
H15 H 0.448712 0.217155 0.521274 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6151(5) 0.16629(14) 0.61282(17) 0.0523(7) Uani 1 1 d . . . . .
H16 H 0.741705 0.164914 0.577809 0.063 Uiso 1 1 calc R U . . .
C17 C 0.6070(4) 0.13695(11) 0.69741(16) 0.0394(5) Uani 1 1 d . . . . .
H17 H 0.726700 0.115627 0.720379 0.047 Uiso 1 1 calc R U . . .
C20 C 0.0592(18) 0.0230(4) 0.4663(6) 0.096(3) Uani 0.5 1 d D . P A -1
C21 C 0.134(2) -0.0294(6) 0.4948(7) 0.108(5) Uani 0.5 1 d D U P A -1
H21 H 0.272440 -0.041170 0.476678 0.129 Uiso 0.5 1 calc R U P A -1
C22 C 0.015(2) -0.0684(6) 0.5512(8) 0.132(4) Uani 0.5 1 d D U P A -1
H22 H 0.071766 -0.105712 0.570894 0.159 Uiso 0.5 1 calc R U P A -1
C23 C -0.191(3) -0.0500(9) 0.5775(10) 0.147(9) Uani 0.5 1 d D U P A -1
H23 H -0.278053 -0.074088 0.615478 0.176 Uiso 0.5 1 calc R U P A -1
C24 C -0.257(3) 0.0047(8) 0.5452(10) 0.161(6) Uani 0.5 1 d D U P A -1
H24 H -0.394487 0.018098 0.561640 0.193 Uiso 0.5 1 calc R U P A -1
C25 C -0.136(3) 0.0414(9) 0.4902(10) 0.139(8) Uani 0.5 1 d D U P A -1
H25 H -0.189006 0.078897 0.469565 0.167 Uiso 0.5 1 calc R U P A -1
C26 C 0.176(4) 0.0646(9) 0.4076(10) 0.185(14) Uani 0.5 1 d D . P A -1
H26A H 0.224078 0.098852 0.444464 0.278 Uiso 0.5 1 calc R U P A -1
H26B H 0.082983 0.078638 0.357598 0.278 Uiso 0.5 1 calc R U P A -1
H26C H 0.299268 0.044169 0.381465 0.278 Uiso 0.5 1 calc R U P A -1


_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
Cl1 Al1 2.1350(7) . ?
Cl2 Al1 2.1203(7) . ?
Al1 N1 1.8536(16) . ?
Al1 N2 1.8587(16) . ?
N1 C7 1.339(3) . ?
N1 C1 1.446(2) . ?
N2 C9 1.337(3) . ?
N2 C12 1.442(2) . ?
C1 C6 1.383(3) . ?
C1 C2 1.391(3) . ?
C2 C3 1.390(3) . ?
C3 C4 1.383(4) . ?
C4 C5 1.385(4) . ?
C5 C6 1.392(3) . ?
C7 C8 1.397(3) . ?
C7 C10 1.500(3) . ?
C8 C9 1.400(3) . ?
C9 C11 1.510(3) . ?
C12 C13 1.387(3) . ?
C12 C17 1.389(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.381(4) . ?
C15 C16 1.382(5) . ?
C16 C17 1.393(3) . ?
C20 C21 1.328(14) . ?
C20 C25 1.343(15) . ?
C20 C26 1.46(2) . ?
C21 C22 1.414(15) . ?
C22 C23 1.417(16) . ?
C23 C24 1.372(17) . ?
C24 C25 1.379(15) . ?

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 N2 98.66(7) . . ?
N1 Al1 Cl2 112.12(6) . . ?
N2 Al1 Cl2 112.52(6) . . ?
N1 Al1 Cl1 111.15(6) . . ?
N2 Al1 Cl1 111.64(6) . . ?
Cl2 Al1 Cl1 110.31(3) . . ?
C7 N1 C1 119.44(15) . . ?
C7 N1 Al1 123.47(13) . . ?
C1 N1 Al1 117.07(12) . . ?
C9 N2 C12 120.04(16) . . ?
C9 N2 Al1 123.32(13) . . ?
C12 N2 Al1 116.58(12) . . ?
C6 C1 C2 120.67(19) . . ?
C6 C1 N1 120.12(18) . . ?
C2 C1 N1 119.10(18) . . ?
C3 C2 C1 119.3(2) . . ?
C4 C3 C2 120.1(2) . . ?
C3 C4 C5 120.4(2) . . ?
C4 C5 C6 119.8(2) . . ?
C1 C6 C5 119.6(2) . . ?
N1 C7 C8 122.60(17) . . ?
N1 C7 C10 119.06(17) . . ?
C8 C7 C10 118.33(17) . . ?
C7 C8 C9 127.53(18) . . ?
N2 C9 C8 122.67(17) . . ?
N2 C9 C11 118.97(17) . . ?
C8 C9 C11 118.36(17) . . ?
C13 C12 C17 120.8(2) . . ?
C13 C12 N2 119.24(18) . . ?
C17 C12 N2 119.83(19) . . ?
C12 C13 C14 119.6(2) . . ?
C15 C14 C13 120.2(2) . . ?
C14 C15 C16 119.9(2) . . ?
C15 C16 C17 120.9(3) . . ?
C12 C17 C16 118.7(2) . . ?
C21 C20 C25 120.8(13) . . ?
C21 C20 C26 124.3(15) . . ?
C25 C20 C26 114.9(15) . . ?
C20 C21 C22 122.4(13) . . ?
C21 C22 C23 117.9(14) . . ?
C24 C23 C22 116.3(16) . . ?
C23 C24 C25 124.0(16) . . ?
C20 C25 C24 118.6(17) . . ?

_refine_diff_density_max         0.497
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.073

