# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1042655'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        (NCSC6H4)2NH
_chemical_name_common            bth2NH
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H9 N3 S2'
_chemical_formula_sum            'C14 H9 N3 S2'
_chemical_formula_weight         283.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.853(3)
_cell_length_b                   4.587(2)
_cell_length_c                   12.513(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.90(2)
_cell_angle_gamma                90
_cell_volume                     621.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8480
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      27.31

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    0.415
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7037
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS-2014/3

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14858
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.631
_diffrn_reflns_theta_max         27.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2785
_reflns_number_gt                2710
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  ?

_refine_special_details          'disordered hydrogen atom'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+0.3188P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1159 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2785
_refine_ls_number_parameters     179
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.187
_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 0.64492(6) 0.97384(15) 0.23270(5) 0.01433(16) Uani 1 1 d . . . . .
S2 S 0.27015(6) 0.50742(18) 0.33238(6) 0.02066(18) Uani 1 1 d . . . . .
N1' N 0.4642(2) 0.8621(6) 0.37239(19) 0.0167(5) Uani 1 1 d D . . . .
H1 H 0.448(8) 0.84(2) 0.431(4) 0.020 Uiso 0.32(5) 1 d D U P A 2
N1 N 0.6189(2) 1.1976(6) 0.4197(2) 0.0160(5) Uani 1 1 d D . . . .
H2 H 0.596(5) 1.245(12) 0.473(4) 0.019 Uiso 0.68(5) 1 d D U P A 3
N2 N 0.4460(2) 0.6136(6) 0.20461(19) 0.0157(5) Uani 1 1 d . . . . .
C1 C 0.5658(2) 1.0084(7) 0.3503(2) 0.0151(5) Uani 1 1 d D . . . .
C2 C 0.7547(3) 1.2240(6) 0.2847(2) 0.0147(6) Uani 1 1 d . . . . .
C3 C 0.8591(3) 1.3249(7) 0.2375(2) 0.0183(6) Uani 1 1 d . . . . .
H3 H 0.8783 1.2575 0.1688 0.022 Uiso 1 1 calc R U . . .
C4 C 0.9341(3) 1.5258(8) 0.2929(3) 0.0232(7) Uani 1 1 d . . . . .
H4 H 1.0056 1.5978 0.2618 0.028 Uiso 1 1 calc R U . . .
C5 C 0.9057(3) 1.6241(8) 0.3944(3) 0.0236(7) Uani 1 1 d . . . . .
H5 H 0.9582 1.7622 0.4313 0.028 Uiso 1 1 calc R U . . .
C6 C 0.8022(3) 1.5229(7) 0.4419(2) 0.0200(6) Uani 1 1 d . . . . .
H6 H 0.7835 1.5888 0.5109 0.024 Uiso 1 1 calc R U . . .
C7 C 0.7263(3) 1.3220(7) 0.3857(2) 0.0159(6) Uani 1 1 d . . . . .
C8 C 0.4085(3) 0.6769(6) 0.2984(2) 0.0156(6) Uani 1 1 d D . . . .
C9 C 0.2639(3) 0.3295(7) 0.2093(2) 0.0167(6) Uani 1 1 d . . . . .
C10 C 0.1765(3) 0.1325(7) 0.1679(3) 0.0200(6) Uani 1 1 d . . . . .
H10 H 0.1087 0.0766 0.2076 0.024 Uiso 1 1 calc R U . . .
C11 C 0.1909(3) 0.0189(8) 0.0664(2) 0.0216(6) Uani 1 1 d . . . . .
H11 H 0.1322 -0.1163 0.0359 0.026 Uiso 1 1 calc R U . . .
C12 C 0.2915(3) 0.1026(7) 0.0087(3) 0.0212(6) Uani 1 1 d . . . . .
H12 H 0.3001 0.0226 -0.0604 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3785(3) 0.2998(7) 0.0506(2) 0.0184(6) Uani 1 1 d . . . . .
H13 H 0.4461 0.3551 0.0107 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3655(3) 0.4165(6) 0.1526(2) 0.0154(6) 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 C2 1.748(3) . ?
S1 C1 1.760(3) . ?
S2 C9 1.741(3) . ?
S2 C8 1.768(3) . ?
N1' H1 0.77(5) . ?
N1' C1 1.336(4) . ?
N1' C8 1.367(4) . ?
N1 H2 0.76(5) . ?
N1 C1 1.331(4) . ?
N1 C7 1.391(4) . ?
N2 C8 1.301(4) . ?
N2 C14 1.388(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.396(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.402(5) . ?
C5 C6 1.386(4) . ?
C6 C7 1.394(4) . ?
C9 C10 1.385(4) . ?
C9 C14 1.409(4) . ?
C10 C11 1.391(4) . ?
C11 C12 1.403(4) . ?
C12 C13 1.385(4) . ?
C13 C14 1.399(4) . ?

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
C2 S1 C1 89.35(15) . . ?
C9 S2 C8 88.62(14) . . ?
H1 N1' C1 120(3) . . ?
H1 N1' C8 117(3) . . ?
C1 N1' C8 120.3(2) . . ?
H2 N1 C1 128(4) . . ?
H2 N1 C7 119(4) . . ?
C1 N1 C7 113.7(2) . . ?
C8 N2 C14 110.0(2) . . ?
N1 C1 N1' 121.2(2) . . ?
N1 C1 S1 113.0(2) . . ?
N1' C1 S1 125.8(2) . . ?
C3 C2 C7 120.9(3) . . ?
C3 C2 S1 127.9(2) . . ?
C7 C2 S1 111.2(2) . . ?
C4 C3 C2 118.5(3) . . ?
C3 C4 C5 120.6(3) . . ?
C6 C5 C4 121.0(3) . . ?
C5 C6 C7 118.3(3) . . ?
N1 C7 C6 126.6(3) . . ?
N1 C7 C2 112.7(3) . . ?
C6 C7 C2 120.7(3) . . ?
N2 C8 N1' 126.8(3) . . ?
N2 C8 S2 116.2(2) . . ?
N1' C8 S2 117.0(2) . . ?
C10 C9 C14 122.4(3) . . ?
C10 C9 S2 128.4(2) . . ?
C14 C9 S2 109.1(2) . . ?
C9 C10 C11 118.0(3) . . ?
C10 C11 C12 120.4(3) . . ?
C13 C12 C11 121.2(3) . . ?
C12 C13 C14 119.1(3) . . ?
N2 C14 C13 125.3(3) . . ?
N2 C14 C9 116.0(3) . . ?
C13 C14 C9 118.8(3) . . ?

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
H2 N1 C1 N1' -4(5) . . . . ?
C7 N1 C1 N1' 177.7(3) . . . . ?
H2 N1 C1 S1 177(5) . . . . ?
C7 N1 C1 S1 -1.3(3) . . . . ?
H1 N1' C1 N1 -22(10) . . . . ?
C8 N1' C1 N1 177.6(3) . . . . ?
H1 N1' C1 S1 157(10) . . . . ?
C8 N1' C1 S1 -3.6(4) . . . . ?
C2 S1 C1 N1 1.1(2) . . . . ?
C2 S1 C1 N1' -177.8(3) . . . . ?
C1 S1 C2 C3 179.5(3) . . . . ?
C1 S1 C2 C7 -0.6(2) . . . . ?
C7 C2 C3 C4 -0.2(4) . . . . ?
S1 C2 C3 C4 179.7(2) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
H2 N1 C7 C6 2(5) . . . . ?
C1 N1 C7 C6 -179.0(3) . . . . ?
H2 N1 C7 C2 -178(5) . . . . ?
C1 N1 C7 C2 0.8(4) . . . . ?
C5 C6 C7 N1 -179.7(3) . . . . ?
C5 C6 C7 C2 0.5(4) . . . . ?
C3 C2 C7 N1 180.0(3) . . . . ?
S1 C2 C7 N1 0.1(3) . . . . ?
C3 C2 C7 C6 -0.2(4) . . . . ?
S1 C2 C7 C6 179.9(2) . . . . ?
C14 N2 C8 N1' 179.8(3) . . . . ?
C14 N2 C8 S2 -0.8(3) . . . . ?
H1 N1' C8 N2 -159(10) . . . . ?
C1 N1' C8 N2 2.5(5) . . . . ?
H1 N1' C8 S2 22(10) . . . . ?
C1 N1' C8 S2 -176.9(2) . . . . ?
C9 S2 C8 N2 1.0(2) . . . . ?
C9 S2 C8 N1' -179.5(2) . . . . ?
C8 S2 C9 C10 179.3(3) . . . . ?
C8 S2 C9 C14 -0.9(2) . . . . ?
C14 C9 C10 C11 -0.1(5) . . . . ?
S2 C9 C10 C11 179.7(3) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C8 N2 C14 C13 -179.4(3) . . . . ?
C8 N2 C14 C9 0.1(4) . . . . ?
C12 C13 C14 N2 179.4(3) . . . . ?
C12 C13 C14 C9 -0.1(4) . . . . ?
C10 C9 C14 N2 -179.5(3) . . . . ?
S2 C9 C14 N2 0.6(3) . . . . ?
C10 C9 C14 C13 0.1(4) . . . . ?
S2 C9 C14 C13 -179.8(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1' H1 N1 0.77(5) 2.15(5) 2.910(4) 167(5) 2_646
N1 H2 N1' 0.76(5) 2.15(5) 2.910(4) 177(6) 2_656

_refine_diff_density_max         0.365
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1042656'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        bis-(4-methylbenzothiazol-2-yl)-amine
_chemical_name_common            'mbth2NH, (4-Me-NCSC4H3)2NH'
_chemical_melting_point          ?
_chemical_formula_moiety         'C17.75 H15 N3 S2'
_chemical_formula_sum            'C17.75 H15 N3 S2'
_chemical_formula_weight         334.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.317(2)
_cell_length_b                   12.009(3)
_cell_length_c                   16.306(4)
_cell_angle_alpha                85.55(2)
_cell_angle_beta                 75.83(2)
_cell_angle_gamma                89.23(3)
_cell_volume                     1574.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8030
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.39

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             698
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    0.340
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7106
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS-2014/3

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25733
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.292
_diffrn_reflns_theta_max         27.398
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7109
_reflns_number_gt                6021
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  ?

_refine_special_details          'disordered toluene molecule'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.9254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7109
_refine_ls_number_parameters     453
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.027
_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
N1' N 0.59129(17) -0.03585(12) 0.34851(8) 0.0161(3) Uani 1 1 d D . . . .
H1 H 0.680(2) -0.0601(15) 0.3179(11) 0.019 Uiso 1 1 d D U . . .
C8 C 0.4878(2) -0.11266(14) 0.40215(9) 0.0165(3) Uani 1 1 d . . . . .
S2 S 0.53678(6) -0.25538(4) 0.39740(3) 0.02034(10) Uani 1 1 d . . . . .
C9 C 0.3558(2) -0.28340(15) 0.47720(10) 0.0220(4) Uani 1 1 d . . . . .
C10 C 0.2922(3) -0.38672(17) 0.51521(11) 0.0294(4) Uani 1 1 d . . . . .
H10 H 0.3465 -0.4544 0.4987 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1454(3) -0.38620(19) 0.57847(12) 0.0356(5) Uani 1 1 d . . . . .
H11 H 0.0974 -0.4551 0.6053 0.043 Uiso 1 1 calc R U . . .
C12 C 0.0677(2) -0.28663(19) 0.60309(11) 0.0325(5) Uani 1 1 d . . . . .
H12 H -0.0320 -0.2896 0.6467 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1302(2) -0.18320(17) 0.56641(10) 0.0250(4) Uani 1 1 d . . . . .
C14 C 0.2766(2) -0.18326(15) 0.50081(10) 0.0203(4) Uani 1 1 d . . . . .
C16 C 0.0520(2) -0.07533(18) 0.59487(11) 0.0302(4) Uani 1 1 d . . . . .
H16A H 0.0981 -0.0144 0.5525 0.045 Uiso 1 1 calc R U . . .
H16B H 0.0747 -0.0610 0.6493 0.045 Uiso 1 1 calc R U . . .
H16C H -0.0681 -0.0800 0.6014 0.045 Uiso 1 1 calc R U . . .
N2 N 0.35380(17) -0.08655(12) 0.45627(8) 0.0181(3) Uani 1 1 d . . . . .
C1 C 0.56079(19) 0.07640(14) 0.34093(9) 0.0148(3) Uani 1 1 d . . . . .
S1 S 0.38759(5) 0.13901(4) 0.40445(2) 0.01762(10) Uani 1 1 d . . . . .
C2 C 0.4598(2) 0.26725(14) 0.35153(10) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.3905(2) 0.37221(15) 0.36544(11) 0.0232(4) Uani 1 1 d . . . . .
H3 H 0.2875 0.3809 0.4053 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4768(2) 0.46340(15) 0.31922(11) 0.0247(4) Uani 1 1 d . . . . .
H4 H 0.4321 0.5361 0.3270 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6289(2) 0.45014(15) 0.26118(11) 0.0226(4) Uani 1 1 d . . . . .
H5 H 0.6871 0.5147 0.2319 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6980(2) 0.34570(14) 0.24483(10) 0.0181(3) Uani 1 1 d . . . . .
C7 C 0.6097(2) 0.25263(14) 0.29097(9) 0.0158(3) Uani 1 1 d . . . . .
C15 C 0.8624(2) 0.33175(15) 0.18292(11) 0.0215(4) Uani 1 1 d . . . . .
H15A H 0.8461 0.2924 0.1351 0.032 Uiso 1 1 calc R U . . .
H15B H 0.9367 0.2884 0.2113 0.032 Uiso 1 1 calc R U . . .
H15C H 0.9117 0.4054 0.1620 0.032 Uiso 1 1 calc R U . . .
N1 N 0.66228(16) 0.14202(11) 0.28466(8) 0.0152(3) Uani 1 1 d . . . . .
N1'A N 0.77602(17) 1.00580(11) 0.13713(8) 0.0151(3) Uani 1 1 d D . . . .
H1A H 0.751(2) 1.0486(15) 0.1769(11) 0.018 Uiso 1 1 d D U . . .
C8A C 0.73553(19) 1.03868(13) 0.06202(9) 0.0147(3) Uani 1 1 d . . . . .
S2A S 0.63733(5) 1.16773(3) 0.05355(2) 0.01706(10) Uani 1 1 d . . . . .
C9A C 0.6364(2) 1.14169(14) -0.05015(10) 0.0161(3) Uani 1 1 d . . . . .
C10A C 0.5760(2) 1.20882(15) -0.10899(11) 0.0211(4) Uani 1 1 d . . . . .
H10A H 0.5257 1.2787 -0.0954 0.025 Uiso 1 1 calc R U . . .
C11A C 0.5921(2) 1.16964(15) -0.18842(11) 0.0223(4) Uani 1 1 d . . . . .
H11A H 0.5517 1.2133 -0.2301 0.027 Uiso 1 1 calc R U . . .
C12A C 0.6667(2) 1.06729(15) -0.20795(10) 0.0207(4) Uani 1 1 d . . . . .
H12A H 0.6756 1.0430 -0.2630 0.025 Uiso 1 1 calc R U . . .
C13A C 0.7284(2) 0.99943(14) -0.14984(10) 0.0170(3) Uani 1 1 d . . . . .
C14A C 0.71166(19) 1.03831(13) -0.06910(9) 0.0150(3) Uani 1 1 d . . . . .
C16A C 0.8119(2) 0.89055(15) -0.17141(10) 0.0228(4) Uani 1 1 d . . . . .
H16D H 0.7682 0.8590 -0.2153 0.034 Uiso 1 1 calc R U . . .
H16E H 0.7906 0.8385 -0.1206 0.034 Uiso 1 1 calc R U . . .
H16F H 0.9317 0.9029 -0.1925 0.034 Uiso 1 1 calc R U . . .
N2A N 0.76700(16) 0.98073(11) -0.00359(8) 0.0144(3) Uani 1 1 d . . . . .
C1A C 0.84867(19) 0.90629(13) 0.15374(9) 0.0137(3) Uani 1 1 d . . . . .
S1A S 0.91794(5) 0.81079(3) 0.07734(2) 0.01583(9) Uani 1 1 d . . . . .
C2A C 0.9891(2) 0.72759(14) 0.15363(10) 0.0176(3) Uani 1 1 d . . . . .
C3A C 1.0749(2) 0.62700(14) 0.14333(11) 0.0235(4) Uani 1 1 d . . . . .
H3A H 1.0985 0.5937 0.0907 0.028 Uiso 1 1 calc R U . . .
C4A C 1.1242(2) 0.57759(15) 0.21263(12) 0.0260(4) Uani 1 1 d . . . . .
H4A H 1.1817 0.5086 0.2079 0.031 Uiso 1 1 calc R U . . .
C5A C 1.0908(2) 0.62754(15) 0.28929(11) 0.0241(4) Uani 1 1 d . . . . .
H5A H 1.1269 0.5915 0.3355 0.029 Uiso 1 1 calc R U . . .
C6A C 1.0067(2) 0.72794(14) 0.30053(10) 0.0193(3) Uani 1 1 d . . . . .
C7A C 0.9544(2) 0.77806(13) 0.23079(10) 0.0161(3) Uani 1 1 d . . . . .
C15A C 0.9822(2) 0.78409(16) 0.38192(11) 0.0251(4) Uani 1 1 d . . . . .
H15D H 1.0608 0.8464 0.3739 0.038 Uiso 1 1 calc R U . . .
H15E H 1.0013 0.7301 0.4268 0.038 Uiso 1 1 calc R U . . .
H15F H 0.8686 0.8123 0.3981 0.038 Uiso 1 1 calc R U . . .
N1A N 0.87136(16) 0.87983(11) 0.22955(8) 0.0151(3) Uani 1 1 d . . . . .
C1T C 0.4344(4) 0.4599(3) 0.0156(2) 0.0224(7) Uani 0.5 1 d D U P A -1
C2T C 0.458(3) 0.5273(18) -0.0583(10) 0.031(4) Uani 0.5 1 d D U P A -1
H2T H 0.3804 0.5245 -0.0922 0.037 Uiso 0.5 1 calc R U P A -1
C3T C 0.5931(5) 0.5995(3) -0.0848(2) 0.0285(9) Uani 0.5 1 d D U P A -1
H3T H 0.6074 0.6470 -0.1355 0.034 Uiso 0.5 1 calc R U P A -1
C4T C 0.704(3) 0.6000(15) -0.0359(9) 0.029(3) Uani 0.5 1 d D U P A -1
H4T H 0.7984 0.6476 -0.0542 0.035 Uiso 0.5 1 calc R U P A -1
C5T C 0.6856(5) 0.5354(3) 0.0381(2) 0.0271(8) Uani 0.5 1 d D U P A -1
H5T H 0.7635 0.5394 0.0718 0.033 Uiso 0.5 1 calc R U P A -1
C6T C 0.550(2) 0.4632(17) 0.0633(9) 0.018(3) Uani 0.5 1 d D U P A -1
H6T H 0.5370 0.4157 0.1139 0.022 Uiso 0.5 1 calc R U P A -1
C7T C 0.284(3) 0.3798(15) 0.0430(9) 0.027(3) Uani 0.5 1 d D U P A -1
H7TA H 0.2493 0.3704 0.1051 0.040 Uiso 0.5 1 calc R U P A -1
H7TB H 0.3145 0.3071 0.0205 0.040 Uiso 0.5 1 calc R U P A -1
H7TC H 0.1920 0.4111 0.0209 0.040 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
N1' H1 0.846(16) . ?
N1' C1 1.370(2) . ?
N1' C8 1.372(2) . ?
C8 N2 1.293(2) . ?
C8 S2 1.7595(18) . ?
S2 C9 1.7489(18) . ?
C9 C10 1.393(3) . ?
C9 C14 1.398(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.386(3) . ?
C13 C14 1.410(2) . ?
C13 C16 1.497(3) . ?
C14 N2 1.396(2) . ?
C1 N1 1.304(2) . ?
C1 S1 1.7534(17) . ?
S1 C2 1.7441(18) . ?
C2 C3 1.391(2) . ?
C2 C7 1.407(2) . ?
C3 C4 1.382(3) . ?
C4 C5 1.398(3) . ?
C5 C6 1.390(2) . ?
C6 C7 1.405(2) . ?
C6 C15 1.504(2) . ?
C7 N1 1.396(2) . ?
N1'A H1A 0.843(16) . ?
N1'A C1A 1.370(2) . ?
N1'A C8A 1.376(2) . ?
C8A N2A 1.293(2) . ?
C8A S2A 1.7538(17) . ?
S2A C9A 1.7451(16) . ?
C9A C10A 1.389(2) . ?
C9A C14A 1.404(2) . ?
C10A C11A 1.387(2) . ?
C11A C12A 1.393(3) . ?
C12A C13A 1.390(2) . ?
C13A C14A 1.405(2) . ?
C13A C16A 1.498(2) . ?
C14A N2A 1.396(2) . ?
C1A N1A 1.310(2) . ?
C1A S1A 1.7469(16) . ?
S1A C2A 1.7458(17) . ?
C2A C3A 1.395(2) . ?
C2A C7A 1.403(2) . ?
C3A C4A 1.383(3) . ?
C4A C5A 1.393(3) . ?
C5A C6A 1.387(3) . ?
C6A C7A 1.405(2) . ?
C6A C15A 1.503(2) . ?
C7A N1A 1.397(2) . ?
C1T C2T 1.373(13) . ?
C1T C6T 1.381(14) . ?
C1T C7T 1.54(2) . ?
C2T C3T 1.39(2) . ?
C3T C4T 1.360(15) . ?
C4T C5T 1.360(13) . ?
C5T C6T 1.391(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 N1' C1 118.0(13) . . ?
H1 N1' C8 117.2(13) . . ?
C1 N1' C8 124.82(14) . . ?
N2 C8 N1' 123.74(16) . . ?
N2 C8 S2 117.27(13) . . ?
N1' C8 S2 118.99(12) . . ?
C9 S2 C8 87.82(9) . . ?
C10 C9 C14 121.98(17) . . ?
C10 C9 S2 128.27(16) . . ?
C14 C9 S2 109.75(13) . . ?
C11 C10 C9 117.0(2) . . ?
C12 C11 C10 121.21(18) . . ?
C13 C12 C11 122.48(18) . . ?
C12 C13 C14 116.59(19) . . ?
C12 C13 C16 123.02(17) . . ?
C14 C13 C16 120.37(17) . . ?
N2 C14 C9 115.45(15) . . ?
N2 C14 C13 123.82(17) . . ?
C9 C14 C13 120.73(16) . . ?
C8 N2 C14 109.70(15) . . ?
N1 C1 N1' 120.31(14) . . ?
N1 C1 S1 116.85(12) . . ?
N1' C1 S1 122.84(12) . . ?
C2 S1 C1 88.22(8) . . ?
C3 C2 C7 121.87(16) . . ?
C3 C2 S1 128.06(13) . . ?
C7 C2 S1 110.03(13) . . ?
C4 C3 C2 117.61(16) . . ?
C3 C4 C5 120.95(17) . . ?
C6 C5 C4 122.23(17) . . ?
C5 C6 C7 117.01(15) . . ?
C5 C6 C15 122.10(16) . . ?
C7 C6 C15 120.85(15) . . ?
N1 C7 C6 124.92(14) . . ?
N1 C7 C2 114.76(15) . . ?
C6 C7 C2 120.26(15) . . ?
C1 N1 C7 110.07(13) . . ?
H1A N1'A C1A 117.0(13) . . ?
H1A N1'A C8A 118.0(13) . . ?
C1A N1'A C8A 124.96(14) . . ?
N2A C8A N1'A 124.02(15) . . ?
N2A C8A S2A 117.52(12) . . ?
N1'A C8A S2A 118.45(12) . . ?
C9A S2A C8A 88.07(8) . . ?
C10A C9A C14A 122.21(15) . . ?
C10A C9A S2A 128.35(13) . . ?
C14A C9A S2A 109.43(12) . . ?
C11A C10A C9A 117.27(16) . . ?
C10A C11A C12A 121.02(16) . . ?
C13A C12A C11A 122.35(15) . . ?
C12A C13A C14A 116.93(16) . . ?
C12A C13A C16A 122.39(15) . . ?
C14A C13A C16A 120.67(15) . . ?
N2A C14A C9A 115.55(13) . . ?
N2A C14A C13A 124.24(15) . . ?
C9A C14A C13A 120.21(15) . . ?
C8A N2A C14A 109.43(13) . . ?
N1A C1A N1'A 119.98(14) . . ?
N1A C1A S1A 116.88(12) . . ?
N1'A C1A S1A 123.13(11) . . ?
C2A S1A C1A 88.14(8) . . ?
C3A C2A C7A 121.86(15) . . ?
C3A C2A S1A 127.73(13) . . ?
C7A C2A S1A 110.36(12) . . ?
C4A C3A C2A 117.45(16) . . ?
C3A C4A C5A 120.97(17) . . ?
C6A C5A C4A 122.39(16) . . ?
C5A C6A C7A 117.04(16) . . ?
C5A C6A C15A 121.39(15) . . ?
C7A C6A C15A 121.46(15) . . ?
N1A C7A C2A 114.46(14) . . ?
N1A C7A C6A 125.22(15) . . ?
C2A C7A C6A 120.29(15) . . ?
C1A N1A C7A 110.13(13) . . ?
C2T C1T C6T 118.6(15) . . ?
C2T C1T C7T 120.3(10) . . ?
C6T C1T C7T 121.0(8) . . ?
C1T C2T C3T 121.6(13) . . ?
C4T C3T C2T 117.9(10) . . ?
C3T C4T C5T 122.8(17) . . ?
C4T C5T C6T 118.4(10) . . ?
C1T C6T C5T 120.7(9) . . ?

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
H1 N1' C8 N2 175.3(14) . . . . ?
C1 N1' C8 N2 -4.8(2) . . . . ?
H1 N1' C8 S2 -5.4(15) . . . . ?
C1 N1' C8 S2 174.47(12) . . . . ?
N2 C8 S2 C9 0.17(13) . . . . ?
N1' C8 S2 C9 -179.19(13) . . . . ?
C8 S2 C9 C10 179.63(17) . . . . ?
C8 S2 C9 C14 -0.76(12) . . . . ?
C14 C9 C10 C11 -0.2(3) . . . . ?
S2 C9 C10 C11 179.36(14) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C11 C12 C13 C16 -177.23(17) . . . . ?
C10 C9 C14 N2 -179.13(15) . . . . ?
S2 C9 C14 N2 1.23(18) . . . . ?
C10 C9 C14 C13 1.8(3) . . . . ?
S2 C9 C14 C13 -177.81(13) . . . . ?
C12 C13 C14 N2 178.76(15) . . . . ?
C16 C13 C14 N2 -2.7(2) . . . . ?
C12 C13 C14 C9 -2.3(2) . . . . ?
C16 C13 C14 C9 176.25(15) . . . . ?
N1' C8 N2 C14 179.80(14) . . . . ?
S2 C8 N2 C14 0.48(18) . . . . ?
C9 C14 N2 C8 -1.1(2) . . . . ?
C13 C14 N2 C8 177.90(15) . . . . ?
H1 N1' C1 N1 3.7(15) . . . . ?
C8 N1' C1 N1 -176.14(14) . . . . ?
H1 N1' C1 S1 -176.4(15) . . . . ?
C8 N1' C1 S1 3.8(2) . . . . ?
N1 C1 S1 C2 -1.04(13) . . . . ?
N1' C1 S1 C2 179.02(14) . . . . ?
C1 S1 C2 C3 -178.44(16) . . . . ?
C1 S1 C2 C7 -0.71(12) . . . . ?
C7 C2 C3 C4 -1.9(2) . . . . ?
S1 C2 C3 C4 175.56(13) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 2.2(3) . . . . ?
C4 C5 C6 C7 -1.5(2) . . . . ?
C4 C5 C6 C15 -179.43(16) . . . . ?
C5 C6 C7 N1 -178.12(15) . . . . ?
C15 C6 C7 N1 -0.1(2) . . . . ?
C5 C6 C7 C2 -1.0(2) . . . . ?
C15 C6 C7 C2 177.04(15) . . . . ?
C3 C2 C7 N1 -179.86(14) . . . . ?
S1 C2 C7 N1 2.25(17) . . . . ?
C3 C2 C7 C6 2.7(2) . . . . ?
S1 C2 C7 C6 -175.19(12) . . . . ?
N1' C1 N1 C7 -177.61(13) . . . . ?
S1 C1 N1 C7 2.45(17) . . . . ?
C6 C7 N1 C1 174.30(15) . . . . ?
C2 C7 N1 C1 -3.00(19) . . . . ?
H1A N1'A C8A N2A 180.0(14) . . . . ?
C1A N1'A C8A N2A -2.6(3) . . . . ?
H1A N1'A C8A S2A 0.8(15) . . . . ?
C1A N1'A C8A S2A 178.14(12) . . . . ?
N2A C8A S2A C9A 0.35(13) . . . . ?
N1'A C8A S2A C9A 179.62(13) . . . . ?
C8A S2A C9A C10A -179.50(16) . . . . ?
C8A S2A C9A C14A -0.49(12) . . . . ?
C14A C9A C10A C11A 0.2(2) . . . . ?
S2A C9A C10A C11A 179.11(13) . . . . ?
C9A C10A C11A C12A -0.3(3) . . . . ?
C10A C11A C12A C13A 0.0(3) . . . . ?
C11A C12A C13A C14A 0.3(2) . . . . ?
C11A C12A C13A C16A -178.61(16) . . . . ?
C10A C9A C14A N2A 179.66(15) . . . . ?
S2A C9A C14A N2A 0.58(17) . . . . ?
C10A C9A C14A C13A 0.1(2) . . . . ?
S2A C9A C14A C13A -178.95(12) . . . . ?
C12A C13A C14A N2A -179.89(15) . . . . ?
C16A C13A C14A N2A -0.9(2) . . . . ?
C12A C13A C14A C9A -0.4(2) . . . . ?
C16A C13A C14A C9A 178.57(15) . . . . ?
N1'A C8A N2A C14A -179.31(14) . . . . ?
S2A C8A N2A C14A -0.09(17) . . . . ?
C9A C14A N2A C8A -0.32(19) . . . . ?
C13A C14A N2A C8A 179.18(15) . . . . ?
H1A N1'A C1A N1A 2.2(15) . . . . ?
C8A N1'A C1A N1A -175.17(14) . . . . ?
H1A N1'A C1A S1A -176.7(14) . . . . ?
C8A N1'A C1A S1A 5.9(2) . . . . ?
N1A C1A S1A C2A -1.33(13) . . . . ?
N1'A C1A S1A C2A 177.60(14) . . . . ?
C1A S1A C2A C3A -177.25(16) . . . . ?
C1A S1A C2A C7A 0.27(12) . . . . ?
C7A C2A C3A C4A 0.5(3) . . . . ?
S1A C2A C3A C4A 177.72(14) . . . . ?
C2A C3A C4A C5A -0.7(3) . . . . ?
C3A C4A C5A C6A 0.3(3) . . . . ?
C4A C5A C6A C7A 0.5(3) . . . . ?
C4A C5A C6A C15A -175.81(16) . . . . ?
C3A C2A C7A N1A 178.42(15) . . . . ?
S1A C2A C7A N1A 0.73(18) . . . . ?
C3A C2A C7A C6A 0.3(2) . . . . ?
S1A C2A C7A C6A -177.40(12) . . . . ?
C5A C6A C7A N1A -178.65(15) . . . . ?
C15A C6A C7A N1A -2.4(3) . . . . ?
C5A C6A C7A C2A -0.7(2) . . . . ?
C15A C6A C7A C2A 175.53(15) . . . . ?
N1'A C1A N1A C7A -177.02(13) . . . . ?
S1A C1A N1A C7A 1.95(17) . . . . ?
C2A C7A N1A C1A -1.69(19) . . . . ?
C6A C7A N1A C1A 176.34(15) . . . . ?
C6T C1T C2T C3T -1(3) . . . . ?
C7T C1T C2T C3T -179.5(15) . . . . ?
C1T C2T C3T C4T 1(3) . . . . ?
C2T C3T C4T C5T -2(2) . . . . ?
C3T C4T C5T C6T 2(2) . . . . ?
C2T C1T C6T C5T 2(3) . . . . ?
C7T C1T C6T C5T 179.8(14) . . . . ?
C4T C5T C6T C1T -2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1' H1 N1A 0.846(16) 2.033(17) 2.871(2) 170.4(18) 1_545
N1'A H1A N1 0.843(16) 2.131(16) 2.969(2) 172.6(18) 1_565

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1042657'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        bis-(4-methoxybenzothiazol-2-yl)-amine
_chemical_name_common            'OMebth2NH, (4-OMe-NCSC4H3)2NH'
_chemical_melting_point          ?
_chemical_formula_moiety         'C19.50 H17 N3 O2 S2'
_chemical_formula_sum            'C19.50 H17 N3 O2 S2'
_chemical_formula_weight         389.48

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'
S S 0.1246 0.1234 '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                   28.107(4)
_cell_length_b                   12.581(2)
_cell_length_c                   21.980(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.93(3)
_cell_angle_gamma                90
_cell_volume                     7158(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.60

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             3248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.318
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS-2014/3

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'Smart APEX II Ultra'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58842
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.573
_diffrn_reflns_theta_max         27.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8090
_reflns_number_gt                6319
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  ?

_refine_special_details          'disordered methoxy group'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+8.3423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8090
_refine_ls_number_parameters     511
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_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
N1' N 0.41167(6) 0.35329(13) 0.19294(8) 0.0228(3) Uani 1 1 d D . . . .
H1 H 0.4255(8) 0.2928(16) 0.2013(11) 0.032(6) Uiso 1 1 d D . . . .
C8 C 0.37441(7) 0.36995(15) 0.13181(9) 0.0231(4) Uani 1 1 d . . . . .
S2 S 0.35401(2) 0.26094(4) 0.07859(3) 0.03000(13) Uani 1 1 d . . . . .
C9 C 0.31094(8) 0.34524(17) 0.02040(10) 0.0292(4) Uani 1 1 d . . . . .
C10 C 0.27718(9) 0.3189(2) -0.04280(11) 0.0372(5) Uani 1 1 d . . . . .
H10 H 0.2754 0.2485 -0.0592 0.045 Uiso 1 1 calc R U . . .
C11 C 0.24630(9) 0.3986(2) -0.08109(11) 0.0395(6) Uani 1 1 d . . . . .
H11 H 0.2224 0.3828 -0.1246 0.047 Uiso 1 1 calc R U . . .
C12 C 0.24953(8) 0.5010(2) -0.05719(11) 0.0349(5) Uani 1 1 d . . . . .
H12 H 0.2277 0.5543 -0.0847 0.042 Uiso 1 1 calc R U . . .
C13 C 0.28356(8) 0.52798(17) 0.00546(10) 0.0285(5) Uani 1 1 d . . . . .
C14 C 0.31543(7) 0.44839(16) 0.04608(10) 0.0247(4) Uani 1 1 d . . . . .
N2 N 0.35239(6) 0.46059(13) 0.11006(8) 0.0236(3) Uani 1 1 d . . . . .
O2 O 0.28554(6) 0.63269(12) 0.02219(8) 0.0354(4) Uani 1 1 d . . . . .
C16 C 0.29129(10) 0.65956(19) 0.08745(12) 0.0430(6) Uani 1 1 d . . . . .
H16A H 0.2819 0.7343 0.0888 0.064 Uiso 1 1 calc R U . . .
H16B H 0.3273 0.6485 0.1177 0.064 Uiso 1 1 calc R U . . .
H16C H 0.2686 0.6144 0.1008 0.064 Uiso 1 1 calc R U . . .
C1 C 0.43278(7) 0.42900(14) 0.24034(9) 0.0199(4) Uani 1 1 d . . . . .
S1 S 0.41829(2) 0.56456(4) 0.22511(2) 0.02226(11) Uani 1 1 d . . . . .
C2 C 0.46253(7) 0.59060(15) 0.30485(10) 0.0229(4) Uani 1 1 d . . . . .
C3 C 0.47770(8) 0.68840(16) 0.33624(10) 0.0280(4) Uani 1 1 d . . . . .
H3 H 0.4631 0.7531 0.3147 0.034 Uiso 1 1 calc R U . . .
C4 C 0.51454(8) 0.68747(16) 0.39952(11) 0.0308(5) Uani 1 1 d . . . . .
H4 H 0.5260 0.7531 0.4218 0.037 Uiso 1 1 calc R U . . .
C5 C 0.53563(8) 0.59312(16) 0.43206(10) 0.0268(4) Uani 1 1 d . . . . .
H5 H 0.5607 0.5954 0.4761 0.032 Uiso 1 1 calc R U . . .
C6 C 0.52044(7) 0.49646(15) 0.40097(10) 0.0227(4) Uani 1 1 d . . . . .
C7 C 0.48353(7) 0.49493(14) 0.33602(9) 0.0206(4) Uani 1 1 d . . . . .
N1 N 0.46615(6) 0.40379(12) 0.29855(8) 0.0210(3) Uani 1 1 d . . . . .
O1 O 0.53868(5) 0.39950(11) 0.42738(7) 0.0271(3) Uani 1 1 d . . . . .
C15 C 0.57282(9) 0.39774(19) 0.49539(10) 0.0347(5) Uani 1 1 d . . . . .
H15A H 0.5842 0.3246 0.5086 0.052 Uiso 1 1 calc R U . . .
H15B H 0.5548 0.4248 0.5224 0.052 Uiso 1 1 calc R U . . .
H15C H 0.6029 0.4426 0.5019 0.052 Uiso 1 1 calc R U . . .
N1'A N 0.49057(6) 0.18950(13) 0.35719(8) 0.0221(3) Uani 1 1 d D . . . .
H1A H 0.4910(9) 0.2512(16) 0.3424(11) 0.035(6) Uiso 1 1 d D . . . .
C8A C 0.45799(7) 0.17148(15) 0.38874(9) 0.0227(4) Uani 1 1 d . . . . .
S2A S 0.42719(2) 0.28085(4) 0.40676(3) 0.02882(13) Uani 1 1 d . . . . .
C9A C 0.39766(8) 0.19341(17) 0.44263(10) 0.0263(4) Uani 1 1 d . . . . .
C10A C 0.36335(8) 0.21901(19) 0.47206(10) 0.0320(5) Uani 1 1 d . . . . .
H10A H 0.3531 0.2903 0.4744 0.038 Uiso 1 1 calc R U . . .
C11A C 0.34491(8) 0.1361(2) 0.49763(10) 0.0352(5) Uani 1 1 d . . . . .
H11A H 0.3220 0.1508 0.5189 0.042 Uiso 1 1 calc R U . . .
C12A C 0.35900(9) 0.0325(2) 0.49308(11) 0.0366(5) Uani 1 1 d . . . . .
H12A H 0.3452 -0.0226 0.5109 0.044 Uiso 1 1 calc R U . . .
C13A C 0.39283(9) 0.00636(18) 0.46312(11) 0.0331(5) Uani 1 1 d D U . . .
C14A C 0.41356(8) 0.08939(17) 0.43793(9) 0.0257(4) Uani 1 1 d . . . . .
N2A N 0.44828(6) 0.07961(13) 0.40683(8) 0.0249(4) Uani 1 1 d . . . . .
O2A O 0.4082(8) -0.0974(10) 0.4710(13) 0.045(4) Uani 0.45(5) 1 d D U P A 1
C16A C 0.4413(10) -0.1293(14) 0.4408(17) 0.057(4) Uani 0.45(5) 1 d D U P A 1
H16D H 0.4448 -0.2068 0.4432 0.086 Uiso 0.45(5) 1 calc R U P A 1
H16E H 0.4753 -0.0965 0.4636 0.086 Uiso 0.45(5) 1 calc R U P A 1
H16F H 0.4270 -0.1069 0.3944 0.086 Uiso 0.45(5) 1 calc R U P A 1
O2A' O 0.3984(7) -0.0999(8) 0.4544(9) 0.040(2) Uani 0.55(5) 1 d D . P A 2
C16' C 0.4234(9) -0.1398(10) 0.4147(11) 0.051(3) Uani 0.55(5) 1 d . . P A 2
H16G H 0.4166 -0.2161 0.4076 0.076 Uiso 0.55(5) 1 calc R U P A 2
H16H H 0.4607 -0.1278 0.4368 0.076 Uiso 0.55(5) 1 calc R U P A 2
H16I H 0.4103 -0.1030 0.3720 0.076 Uiso 0.55(5) 1 calc R U P A 2
C1A C 0.51995(7) 0.11414(14) 0.34353(9) 0.0186(4) Uani 1 1 d . . . . .
S1A S 0.51621(2) -0.02069(4) 0.36013(2) 0.02044(11) Uani 1 1 d . . . . .
C2A C 0.56235(7) -0.04542(15) 0.32725(9) 0.0201(4) Uani 1 1 d . . . . .
C3A C 0.58396(8) -0.14223(16) 0.32059(10) 0.0273(4) Uani 1 1 d . . . . .
H3A H 0.5742 -0.2070 0.3348 0.033 Uiso 1 1 calc R U . . .
C4A C 0.61994(8) -0.14010(16) 0.29262(10) 0.0295(5) Uani 1 1 d . . . . .
H4A H 0.6350 -0.2051 0.2871 0.035 Uiso 1 1 calc R U . . .
C5A C 0.63524(8) -0.04557(16) 0.27203(10) 0.0253(4) Uani 1 1 d . . . . .
H5A H 0.6603 -0.0471 0.2530 0.030 Uiso 1 1 calc R U . . .
C6A C 0.61396(7) 0.04969(15) 0.27935(9) 0.0203(4) Uani 1 1 d . . . . .
C7A C 0.57671(7) 0.04995(14) 0.30699(9) 0.0177(4) Uani 1 1 d . . . . .
N1A N 0.55224(6) 0.14033(12) 0.31654(7) 0.0189(3) Uani 1 1 d . . . . .
O1A O 0.62619(5) 0.14684(10) 0.26252(7) 0.0256(3) Uani 1 1 d . . . . .
C15A C 0.66436(8) 0.15023(18) 0.23459(10) 0.0307(5) Uani 1 1 d . . . . .
H15D H 0.6521 0.1100 0.1931 0.046 Uiso 1 1 calc R U . . .
H15E H 0.6966 0.1188 0.2656 0.046 Uiso 1 1 calc R U . . .
H15F H 0.6706 0.2242 0.2259 0.046 Uiso 1 1 calc R U . . .
C1T C 0.29381(10) 0.4396(2) 0.29001(12) 0.0434(6) Uani 1 1 d D . . . .
C2T C 0.27910(12) 0.4613(2) 0.22382(13) 0.0555(7) Uani 1 1 d D . . . .
H2T H 0.2954 0.5177 0.2106 0.067 Uiso 1 1 calc R U . . .
C3T C 0.24148(13) 0.4031(2) 0.17670(14) 0.0629(8) Uani 1 1 d D . . . .
H3T H 0.2317 0.4201 0.1313 0.076 Uiso 1 1 calc R U . . .
C4T C 0.21772(11) 0.3201(2) 0.19454(14) 0.0546(7) Uani 1 1 d D . . . .
H4T H 0.1914 0.2801 0.1618 0.066 Uiso 1 1 calc R U . . .
C5T C 0.23237(10) 0.2957(2) 0.26010(14) 0.0494(7) Uani 1 1 d D . . . .
H5T H 0.2167 0.2376 0.2729 0.059 Uiso 1 1 calc R U . . .
C6T C 0.26975(10) 0.3550(2) 0.30740(13) 0.0463(7) Uani 1 1 d D . . . .
H6T H 0.2793 0.3380 0.3527 0.056 Uiso 1 1 calc R U . . .
C7T C 0.33476(11) 0.5047(2) 0.34111(14) 0.0560(7) Uani 1 1 d D . . . .
H7TA H 0.3671 0.4993 0.3342 0.084 Uiso 1 1 calc R U . . .
H7TB H 0.3402 0.4780 0.3852 0.084 Uiso 1 1 calc R U . . .
H7TC H 0.3238 0.5791 0.3373 0.084 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1' H1 0.842(19) . ?
N1' C8 1.360(3) . ?
N1' C1 1.365(2) . ?
C8 N2 1.297(2) . ?
C8 S2 1.748(2) . ?
S2 C9 1.738(2) . ?
C9 C10 1.383(3) . ?
C9 C14 1.401(3) . ?
C10 C11 1.377(3) . ?
C11 C12 1.381(3) . ?
C12 C13 1.378(3) . ?
C13 O2 1.363(3) . ?
C13 C14 1.407(3) . ?
C14 N2 1.394(3) . ?
O2 C16 1.420(3) . ?
C1 N1 1.297(2) . ?
C1 S1 1.7551(19) . ?
S1 C2 1.740(2) . ?
C2 C3 1.394(3) . ?
C2 C7 1.397(3) . ?
C3 C4 1.373(3) . ?
C4 C5 1.393(3) . ?
C5 C6 1.379(3) . ?
C6 O1 1.362(2) . ?
C6 C7 1.400(3) . ?
C7 N1 1.385(2) . ?
O1 C15 1.428(2) . ?
N1'A H1A 0.844(19) . ?
N1'A C1A 1.365(2) . ?
N1'A C8A 1.366(2) . ?
C8A N2A 1.286(2) . ?
C8A S2A 1.7512(19) . ?
S2A C9A 1.741(2) . ?
C9A C10A 1.392(3) . ?
C9A C14A 1.400(3) . ?
C10A C11A 1.378(3) . ?
C11A C12A 1.377(3) . ?
C12A C13A 1.391(3) . ?
C13A O2A 1.365(11) . ?
C13A O2A' 1.369(9) . ?
C13A C14A 1.410(3) . ?
C14A N2A 1.398(2) . ?
O2A C16A 1.395(16) . ?
O2A' C16' 1.408(12) . ?
C1A N1A 1.305(2) . ?
C1A S1A 1.7468(19) . ?
S1A C2A 1.7411(18) . ?
C2A C7A 1.393(2) . ?
C2A C3A 1.394(3) . ?
C3A C4A 1.374(3) . ?
C4A C5A 1.398(3) . ?
C5A C6A 1.377(3) . ?
C6A O1A 1.359(2) . ?
C6A C7A 1.400(2) . ?
C7A N1A 1.387(2) . ?
O1A C15A 1.429(2) . ?
C1T C2T 1.376(3) . ?
C1T C6T 1.392(4) . ?
C1T C7T 1.499(4) . ?
C2T C3T 1.369(4) . ?
C3T C4T 1.377(4) . ?
C4T C5T 1.370(4) . ?
C5T C6T 1.375(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 N1' C8 117.8(16) . . ?
H1 N1' C1 116.0(16) . . ?
C8 N1' C1 125.80(17) . . ?
N2 C8 N1' 124.96(18) . . ?
N2 C8 S2 117.28(15) . . ?
N1' C8 S2 117.76(14) . . ?
C9 S2 C8 88.08(10) . . ?
C10 C9 C14 123.0(2) . . ?
C10 C9 S2 127.00(18) . . ?
C14 C9 S2 109.96(15) . . ?
C11 C10 C9 117.5(2) . . ?
C10 C11 C12 120.9(2) . . ?
C13 C12 C11 121.8(2) . . ?
O2 C13 C12 116.54(19) . . ?
O2 C13 C14 124.59(19) . . ?
C12 C13 C14 118.8(2) . . ?
N2 C14 C9 115.04(17) . . ?
N2 C14 C13 127.02(19) . . ?
C9 C14 C13 117.93(19) . . ?
C8 N2 C14 109.65(17) . . ?
C13 O2 C16 118.63(16) . . ?
N1 C1 N1' 120.97(17) . . ?
N1 C1 S1 116.78(14) . . ?
N1' C1 S1 122.21(14) . . ?
C2 S1 C1 88.23(9) . . ?
C3 C2 C7 121.91(19) . . ?
C3 C2 S1 128.73(16) . . ?
C7 C2 S1 109.35(14) . . ?
C4 C3 C2 117.29(19) . . ?
C3 C4 C5 121.96(19) . . ?
C6 C5 C4 120.62(19) . . ?
O1 C6 C5 125.88(18) . . ?
O1 C6 C7 115.36(17) . . ?
C5 C6 C7 118.74(18) . . ?
N1 C7 C2 115.98(17) . . ?
N1 C7 C6 124.56(17) . . ?
C2 C7 C6 119.46(17) . . ?
C1 N1 C7 109.64(16) . . ?
C6 O1 C15 116.61(16) . . ?
H1A N1'A C1A 117.0(16) . . ?
H1A N1'A C8A 117.5(16) . . ?
C1A N1'A C8A 125.37(16) . . ?
N2A C8A N1'A 124.84(17) . . ?
N2A C8A S2A 116.95(14) . . ?
N1'A C8A S2A 118.20(14) . . ?
C9A S2A C8A 88.33(9) . . ?
C10A C9A C14A 123.34(19) . . ?
C10A C9A S2A 127.09(17) . . ?
C14A C9A S2A 109.57(14) . . ?
C11A C10A C9A 116.9(2) . . ?
C12A C11A C10A 121.48(19) . . ?
C11A C12A C13A 121.8(2) . . ?
O2A C13A C12A 114.0(6) . . ?
O2A' C13A C12A 115.8(5) . . ?
O2A C13A C14A 126.8(6) . . ?
O2A' C13A C14A 125.5(5) . . ?
C12A C13A C14A 118.3(2) . . ?
N2A C14A C9A 114.98(17) . . ?
N2A C14A C13A 126.92(19) . . ?
C9A C14A C13A 118.09(17) . . ?
C8A N2A C14A 110.17(16) . . ?
C13A O2A C16A 116.8(12) . . ?
C13A O2A' C16' 123.1(10) . . ?
N1A C1A N1'A 120.78(16) . . ?
N1A C1A S1A 116.70(13) . . ?
N1'A C1A S1A 122.52(13) . . ?
C2A S1A C1A 88.37(8) . . ?
C7A C2A C3A 121.79(17) . . ?
C7A C2A S1A 109.52(13) . . ?
C3A C2A S1A 128.69(15) . . ?
C4A C3A C2A 117.18(18) . . ?
C3A C4A C5A 122.30(18) . . ?
C6A C5A C4A 120.01(17) . . ?
O1A C6A C5A 125.70(16) . . ?
O1A C6A C7A 115.28(16) . . ?
C5A C6A C7A 119.02(17) . . ?
N1A C7A C2A 115.81(15) . . ?
N1A C7A C6A 124.50(16) . . ?
C2A C7A C6A 119.69(16) . . ?
C1A N1A C7A 109.60(15) . . ?
C6A O1A C15A 117.09(15) . . ?
C2T C1T C6T 117.6(3) . . ?
C2T C1T C7T 120.7(3) . . ?
C6T C1T C7T 121.7(2) . . ?
C3T C2T C1T 121.3(3) . . ?
C2T C3T C4T 120.5(3) . . ?
C5T C4T C3T 119.3(3) . . ?
C4T C5T C6T 120.1(3) . . ?
C5T C6T C1T 121.2(2) . . ?

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
H1 N1' C8 N2 -174.7(17) . . . . ?
C1 N1' C8 N2 -1.9(3) . . . . ?
H1 N1' C8 S2 6.0(18) . . . . ?
C1 N1' C8 S2 178.87(14) . . . . ?
N2 C8 S2 C9 -0.13(16) . . . . ?
N1' C8 S2 C9 179.20(16) . . . . ?
C8 S2 C9 C10 178.7(2) . . . . ?
C8 S2 C9 C14 -0.22(15) . . . . ?
C14 C9 C10 C11 -1.1(3) . . . . ?
S2 C9 C10 C11 -179.84(17) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C12 C13 O2 176.14(18) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C10 C9 C14 N2 -178.43(18) . . . . ?
S2 C9 C14 N2 0.5(2) . . . . ?
C10 C9 C14 C13 0.6(3) . . . . ?
S2 C9 C14 C13 179.60(14) . . . . ?
O2 C13 C14 N2 2.7(3) . . . . ?
C12 C13 C14 N2 179.14(18) . . . . ?
O2 C13 C14 C9 -176.23(17) . . . . ?
C12 C13 C14 C9 0.2(3) . . . . ?
N1' C8 N2 C14 -178.84(17) . . . . ?
S2 C8 N2 C14 0.4(2) . . . . ?
C9 C14 N2 C8 -0.6(2) . . . . ?
C13 C14 N2 C8 -179.59(18) . . . . ?
C12 C13 O2 C16 141.6(2) . . . . ?
C14 C13 O2 C16 -42.0(3) . . . . ?
H1 N1' C1 N1 -10.9(18) . . . . ?
C8 N1' C1 N1 176.12(17) . . . . ?
H1 N1' C1 S1 166.7(17) . . . . ?
C8 N1' C1 S1 -6.3(3) . . . . ?
N1 C1 S1 C2 1.06(15) . . . . ?
N1' C1 S1 C2 -176.61(16) . . . . ?
C1 S1 C2 C3 177.90(19) . . . . ?
C1 S1 C2 C7 -0.96(14) . . . . ?
C7 C2 C3 C4 0.2(3) . . . . ?
S1 C2 C3 C4 -178.53(15) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 O1 179.21(18) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C3 C2 C7 N1 -178.16(17) . . . . ?
S1 C2 C7 N1 0.8(2) . . . . ?
C3 C2 C7 C6 0.8(3) . . . . ?
S1 C2 C7 C6 179.76(13) . . . . ?
O1 C6 C7 N1 -1.2(3) . . . . ?
C5 C6 C7 N1 177.90(17) . . . . ?
O1 C6 C7 C2 179.88(16) . . . . ?
C5 C6 C7 C2 -1.0(3) . . . . ?
N1' C1 N1 C7 176.91(16) . . . . ?
S1 C1 N1 C7 -0.79(19) . . . . ?
C2 C7 N1 C1 0.0(2) . . . . ?
C6 C7 N1 C1 -178.93(16) . . . . ?
C5 C6 O1 C15 6.4(3) . . . . ?
C7 C6 O1 C15 -174.53(16) . . . . ?
H1A N1'A C8A N2A 171.2(18) . . . . ?
C1A N1'A C8A N2A -4.0(3) . . . . ?
H1A N1'A C8A S2A -9.3(18) . . . . ?
C1A N1'A C8A S2A 175.51(15) . . . . ?
N2A C8A S2A C9A -0.13(17) . . . . ?
N1'A C8A S2A C9A -179.71(17) . . . . ?
C8A S2A C9A C10A 180.0(2) . . . . ?
C8A S2A C9A C14A 0.01(16) . . . . ?
C14A C9A C10A C11A 0.2(3) . . . . ?
S2A C9A C10A C11A -179.71(16) . . . . ?
C9A C10A C11A C12A -1.3(3) . . . . ?
C10A C11A C12A C13A 0.6(4) . . . . ?
C11A C12A C13A O2A 171.3(13) . . . . ?
C11A C12A C13A O2A' -172.0(10) . . . . ?
C11A C12A C13A C14A 1.0(3) . . . . ?
C10A C9A C14A N2A -179.85(19) . . . . ?
S2A C9A C14A N2A 0.1(2) . . . . ?
C10A C9A C14A C13A 1.4(3) . . . . ?
S2A C9A C14A C13A -178.67(16) . . . . ?
O2A C13A C14A N2A 10.5(15) . . . . ?
O2A' C13A C14A N2A -8.3(11) . . . . ?
C12A C13A C14A N2A 179.4(2) . . . . ?
O2A C13A C14A C9A -170.9(15) . . . . ?
O2A' C13A C14A C9A 170.3(11) . . . . ?
C12A C13A C14A C9A -2.0(3) . . . . ?
N1'A C8A N2A C14A 179.76(18) . . . . ?
S2A C8A N2A C14A 0.2(2) . . . . ?
C9A C14A N2A C8A -0.2(3) . . . . ?
C13A C14A N2A C8A 178.4(2) . . . . ?
O2A' C13A O2A C16A 79(4) . . . . ?
C12A C13A O2A C16A 178.6(12) . . . . ?
C14A C13A O2A C16A -12(2) . . . . ?
O2A C13A O2A' C16' -105(4) . . . . ?
C12A C13A O2A' C16' 168.1(11) . . . . ?
C14A C13A O2A' C16' -4.3(17) . . . . ?
H1A N1'A C1A N1A 8.8(18) . . . . ?
C8A N1'A C1A N1A -175.97(18) . . . . ?
H1A N1'A C1A S1A -170.6(18) . . . . ?
C8A N1'A C1A S1A 4.6(3) . . . . ?
N1A C1A S1A C2A -0.31(15) . . . . ?
N1'A C1A S1A C2A 179.10(16) . . . . ?
C1A S1A C2A C7A 0.29(14) . . . . ?
C1A S1A C2A C3A 179.95(19) . . . . ?
C7A C2A C3A C4A -0.5(3) . . . . ?
S1A C2A C3A C4A 179.90(16) . . . . ?
C2A C3A C4A C5A 0.7(3) . . . . ?
C3A C4A C5A C6A -0.2(3) . . . . ?
C4A C5A C6A O1A 178.73(18) . . . . ?
C4A C5A C6A C7A -0.6(3) . . . . ?
C3A C2A C7A N1A -179.93(17) . . . . ?
S1A C2A C7A N1A -0.2(2) . . . . ?
C3A C2A C7A C6A -0.3(3) . . . . ?
S1A C2A C7A C6A 179.43(14) . . . . ?
O1A C6A C7A N1A 1.1(3) . . . . ?
C5A C6A C7A N1A -179.57(17) . . . . ?
O1A C6A C7A C2A -178.58(16) . . . . ?
C5A C6A C7A C2A 0.8(3) . . . . ?
N1'A C1A N1A C7A -179.20(16) . . . . ?
S1A C1A N1A C7A 0.2(2) . . . . ?
C2A C7A N1A C1A 0.0(2) . . . . ?
C6A C7A N1A C1A -179.63(17) . . . . ?
C5A C6A O1A C15A 0.2(3) . . . . ?
C7A C6A O1A C15A 179.53(16) . . . . ?
C6T C1T C2T C3T 1.2(4) . . . . ?
C7T C1T C2T C3T -179.5(3) . . . . ?
C1T C2T C3T C4T -0.8(5) . . . . ?
C2T C3T C4T C5T -0.5(4) . . . . ?
C3T C4T C5T C6T 1.2(4) . . . . ?
C4T C5T C6T C1T -0.8(3) . . . . ?
C2T C1T C6T C5T -0.4(3) . . . . ?
C7T C1T C6T C5T -179.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1' H1 N1A 0.842(19) 2.10(2) 2.901(2) 159(2) 2_655
N1' H1 O1A 0.842(19) 2.65(2) 3.106(2) 115.7(18) 2_655
N1'A H1A N1 0.844(19) 2.14(2) 2.951(2) 162(2) .
N1'A H1A O1 0.844(19) 2.61(2) 3.092(2) 117.5(19) .

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.058

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1042658'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '[Me2Al{(NCSC6H4)2N}]'
_chemical_name_common            bth2NAlMe2
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 Al N3 S2'
_chemical_formula_sum            'C16 H14 Al N3 S2'
_chemical_formula_weight         339.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0406 0.0313 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.678(2)
_cell_length_b                   14.569(3)
_cell_length_c                   14.732(3)
_cell_angle_alpha                63.90(2)
_cell_angle_beta                 88.93(3)
_cell_angle_gamma                74.02(2)
_cell_volume                     1596.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      21.06

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    0.204
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7172
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   SADABS-2012/1

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Ag Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38457
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.223
_diffrn_reflns_theta_max         21.117
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7063
_reflns_number_gt                6405
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  ?

_refine_special_details          'disorder of the ligand frameworks'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+1.6597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7063
_refine_ls_number_parameters     799
_refine_ls_number_restraints     5846
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      0.848
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.72896(7) 0.77853(4) -0.00447(4) 0.01480(12) Uani 0.9758(8) 1 d D U P A
1
C1M C 0.6179(3) 0.81850(17) -0.13702(16) 0.0229(5) Uani 0.9758(8) 1 d D U P A 1
H1MA H 0.6954 0.8260 -0.1871 0.034 Uiso 0.9758(8) 1 calc R U P A 1
H1MB H 0.5325 0.8867 -0.1591 0.034 Uiso 0.9758(8) 1 calc R U P A 1
H1MC H 0.5701 0.7628 -0.1312 0.034 Uiso 0.9758(8) 1 calc R U P A 1
C2M C 0.6125(3) 0.81943(17) 0.09359(16) 0.0219(4) Uani 0.9758(8) 1 d D U P A 1
H2MA H 0.5693 0.8976 0.0633 0.033 Uiso 0.9758(8) 1 calc R U P A 1
H2MB H 0.6864 0.7934 0.1550 0.033 Uiso 0.9758(8) 1 calc R U P A 1
H2MC H 0.5234 0.7878 0.1115 0.033 Uiso 0.9758(8) 1 calc R U P A 1
N1' N 1.11900(18) 0.63933(12) 0.06069(12) 0.0160(3) Uani 0.9758(8) 1 d D U P A
1
C1 C 1.0064(2) 0.58841(14) 0.08027(13) 0.0147(3) Uani 0.9758(8) 1 d D U P A 1
S1 S 1.07553(6) 0.44818(4) 0.13810(3) 0.01591(11) Uani 0.9758(8) 1 d D U P A 1
C2 C 0.8776(2) 0.44309(14) 0.13567(13) 0.0157(3) Uani 0.9758(8) 1 d D U P A 1
C3 C 0.8207(2) 0.35401(15) 0.1713(2) 0.0186(4) Uani 0.9758(8) 1 d D U P A 1
H3 H 0.8935 0.2835 0.2008 0.022 Uiso 0.9758(8) 1 calc R U P A 1
C4 C 0.6554(2) 0.37103(15) 0.16255(14) 0.0204(4) Uani 0.9758(8) 1 d D U P A 1
H4 H 0.6143 0.3114 0.1866 0.024 Uiso 0.9758(8) 1 calc R U P A 1
C5 C 0.5484(2) 0.47439(17) 0.11905(15) 0.0197(4) Uani 0.9758(8) 1 d D U P A 1
H5 H 0.4354 0.4842 0.1142 0.024 Uiso 0.9758(8) 1 calc R U P A 1
C6 C 0.6048(2) 0.56304(15) 0.08278(14) 0.0181(4) Uani 0.9758(8) 1 d D U P A 1
H6 H 0.5316 0.6334 0.0525 0.022 Uiso 0.9758(8) 1 calc R U P A 1
C7 C 0.7708(2) 0.54707(14) 0.09151(17) 0.0145(4) Uani 0.9758(8) 1 d D U P A 1
N1 N 0.84571(18) 0.62803(12) 0.06066(11) 0.0141(3) Uani 0.9758(8) 1 d D U P A 1
C8 C 1.0755(2) 0.74560(17) 0.00958(16) 0.0157(4) Uani 0.9758(8) 1 d D U P A 1
S2 S 1.23050(6) 0.80519(4) -0.02260(4) 0.01948(11) Uani 0.9758(8) 1 d D U P A 1
C9 C 1.0906(2) 0.93124(15) -0.08412(15) 0.0173(4) Uani 0.9758(8) 1 d D U P A 1
C10 C 1.1178(3) 1.03079(16) -0.13609(15) 0.0222(4) Uani 0.9758(8) 1 d D U P A 1
H10 H 1.2243 1.0366 -0.1399 0.027 Uiso 0.9758(8) 1 calc R U P A 1
C11 C 0.9854(3) 1.12062(16) -0.1818(2) 0.0237(5) Uani 0.9758(8) 1 d D U P A 1
H11 H 1.0011 1.1890 -0.2184 0.028 Uiso 0.9758(8) 1 calc R U P A 1
C12 C 0.8292(3) 1.11203(15) -0.17489(15) 0.0229(4) Uani 0.9758(8) 1 d D U P A 1
H12 H 0.7400 1.1749 -0.2064 0.027 Uiso 0.9758(8) 1 calc R U P A 1
C13 C 0.8015(2) 1.01340(15) -0.12278(14) 0.0190(4) Uani 0.9758(8) 1 d D U P A 1
H13 H 0.6946 1.0082 -0.1181 0.023 Uiso 0.9758(8) 1 calc R U P A 1
C14 C 0.9344(2) 0.92190(14) -0.07739(13) 0.0158(4) Uani 0.9758(8) 1 d D U P A 1
N2 N 0.92729(19) 0.81661(12) -0.02397(12) 0.0148(3) Uani 0.9758(8) 1 d D U P A
1
Al1A Al 0.51354(7) 0.22739(4) 0.50430(4) 0.01441(12) Uani 0.9600(9) 1 d D U P B
1
C1MA C 0.4874(3) 0.09006(17) 0.60245(19) 0.0243(5) Uani 0.9600(9) 1 d D U P B 1
H1MD H 0.4907 0.0448 0.5687 0.036 Uiso 0.9600(9) 1 calc R U P B 1
H1ME H 0.3834 0.1025 0.6291 0.036 Uiso 0.9600(9) 1 calc R U P B 1
H1MF H 0.5750 0.0542 0.6586 0.036 Uiso 0.9600(9) 1 calc R U P B 1
C2MA C 0.3747(3) 0.30882(18) 0.37448(17) 0.0211(5) Uani 0.9600(9) 1 d D U P B 1
H2MD H 0.4268 0.3578 0.3244 0.032 Uiso 0.9600(9) 1 calc R U P B 1
H2ME H 0.2709 0.3500 0.3837 0.032 Uiso 0.9600(9) 1 calc R U P B 1
H2MF H 0.3568 0.2594 0.3502 0.032 Uiso 0.9600(9) 1 calc R U P B 1
N1'A N 0.80015(19) 0.30584(12) 0.57099(12) 0.0165(3) Uani 0.9600(9) 1 d D U P B
1
C1A C 0.6492(2) 0.33810(14) 0.58947(13) 0.0150(3) Uani 0.9600(9) 1 d D U P B 1
S1A S 0.61193(6) 0.42420(4) 0.64631(4) 0.01785(11) Uani 0.9600(9) 1 d D U P B 1
C2A C 0.4082(2) 0.43141(15) 0.64266(14) 0.0166(4) Uani 0.9600(9) 1 d D U P B 1
C3A C 0.2830(4) 0.4912(6) 0.6726(6) 0.0200(6) Uani 0.9600(9) 1 d D U P B 1
H3A H 0.3021 0.5365 0.6990 0.024 Uiso 0.9600(9) 1 calc R U P B 1
C4A C 0.1295(2) 0.48279(16) 0.66279(15) 0.0220(4) Uani 0.9600(9) 1 d D U P B 1
H4A H 0.0422 0.5230 0.6828 0.026 Uiso 0.9600(9) 1 calc R U P B 1
C5A C 0.1013(3) 0.41645(17) 0.62417(15) 0.0226(4) Uani 0.9600(9) 1 d D U P B 1
H5A H -0.0045 0.4110 0.6192 0.027 Uiso 0.9600(9) 1 calc R U P B 1
C6A C 0.2256(2) 0.35821(16) 0.59285(15) 0.0200(4) Uani 0.9600(9) 1 d D U P B 1
H6A H 0.2057 0.3136 0.5658 0.024 Uiso 0.9600(9) 1 calc R U P B 1
C7A C 0.3801(2) 0.36616(15) 0.60171(14) 0.0160(4) Uani 0.9600(9) 1 d D U P B 1
N1A N 0.51750(19) 0.31493(12) 0.57110(12) 0.0154(3) Uani 0.9600(9) 1 d D U P B
1
C8A C 0.8342(2) 0.24821(15) 0.51958(14) 0.0155(4) Uani 0.9600(9) 1 d D U P B 1
S2A S 1.03285(6) 0.21583(4) 0.49285(4) 0.01951(12) Uani 0.9600(9) 1 d D U P B 1
C9A C 0.9834(2) 0.15193(15) 0.42707(15) 0.0172(4) Uani 0.9600(9) 1 d D U P B 1
C10A C 1.0826(3) 0.09945(15) 0.37828(15) 0.0207(4) Uani 0.9600(9) 1 d D U P B 1
H10A H 1.1943 0.0940 0.3786 0.025 Uiso 0.9600(9) 1 calc R U P B 1
C11A C 1.0138(3) 0.05545(16) 0.32921(15) 0.0217(4) Uani 0.9600(9) 1 d D U P B 1
H11A H 1.0791 0.0197 0.2951 0.026 Uiso 0.9600(9) 1 calc R U P B 1
C12A C 0.8501(3) 0.06309(15) 0.32939(15) 0.0209(4) Uani 0.9600(9) 1 d D U P B 1
H12A H 0.8054 0.0326 0.2951 0.025 Uiso 0.9600(9) 1 calc R U P B 1
C13A C 0.7515(3) 0.11423(15) 0.37867(15) 0.0184(4) Uani 0.9600(9) 1 d D U P B 1
H13A H 0.6401 0.1188 0.3788 0.022 Uiso 0.9600(9) 1 calc R U P B 1
C14A C 0.8195(2) 0.15894(15) 0.42823(14) 0.0160(4) Uani 0.9600(9) 1 d D U P B 1
N2A N 0.7362(2) 0.21275(14) 0.48154(14) 0.0150(4) Uani 0.9600(9) 1 d D U P B 1
Al1B Al 0.554(2) 0.7710(13) -0.0123(15) 0.0185(17) Uani 0.0242(8) 1 d D U P A 2
C1MB C 0.629(8) 0.833(5) 0.065(4) 0.0179(19) Uani 0.0242(8) 1 d D U P A 2
H1MG H 0.6090 0.9097 0.0223 0.027 Uiso 0.0242(8) 1 calc R U P A 2
H1MH H 0.7455 0.7984 0.0865 0.027 Uiso 0.0242(8) 1 calc R U P A 2
H1MI H 0.5719 0.8208 0.1252 0.027 Uiso 0.0242(8) 1 calc R U P A 2
C2MB C 0.632(8) 0.797(5) -0.145(3) 0.018(2) Uani 0.0242(8) 1 d D U P A 2
H2MG H 0.6219 0.8737 -0.1844 0.027 Uiso 0.0242(8) 1 calc R U P A 2
H2MH H 0.5673 0.7765 -0.1823 0.027 Uiso 0.0242(8) 1 calc R U P A 2
H2MI H 0.7453 0.7552 -0.1347 0.027 Uiso 0.0242(8) 1 calc R U P A 2
N1'B N 0.300(3) 0.6237(17) 0.074(4) 0.019(2) Uani 0.0242(8) 1 d D U P A 2
C1B C 0.459(3) 0.5758(15) 0.091(5) 0.0183(19) Uani 0.0242(8) 1 d D U P A 2
S1B S 0.527(2) 0.4360(13) 0.1474(16) 0.0192(19) Uani 0.0242(8) 1 d D U P A 2
C2B C 0.725(3) 0.4364(19) 0.131(5) 0.0179(19) Uani 0.0242(8) 1 d D U P A 2
C3B C 0.865(3) 0.349(2) 0.171(9) 0.0178(18) Uani 0.0242(8) 1 d D U P A 2
H3B H 0.8612 0.2776 0.1958 0.021 Uiso 0.0242(8) 1 calc R U P A 2
C4B C 1.009(4) 0.373(3) 0.171(5) 0.018(2) Uani 0.0242(8) 1 d D U P A 2
H4B H 1.1035 0.3195 0.2118 0.022 Uiso 0.0242(8) 1 calc R U P A 2
C5B C 1.013(4) 0.477(3) 0.110(6) 0.018(2) Uani 0.0242(8) 1 d D U P A 2
H5B H 1.1130 0.4884 0.0894 0.021 Uiso 0.0242(8) 1 calc R U P A 2
C6B C 0.877(3) 0.566(3) 0.078(5) 0.0179(17) Uani 0.0242(8) 1 d D U P A 2
H6B H 0.8832 0.6371 0.0514 0.021 Uiso 0.0242(8) 1 calc R U P A 2
C7B C 0.729(3) 0.5426(19) 0.089(9) 0.0176(16) Uani 0.0242(8) 1 d D U P A 2
N1B N 0.580(3) 0.6204(14) 0.067(4) 0.0183(17) Uani 0.0242(8) 1 d D U P A 2
C8B C 0.241(2) 0.7300(17) 0.020(5) 0.019(2) Uani 0.0242(8) 1 d D U P A 2
S2B S 0.030(2) 0.7833(16) 0.0004(19) 0.018(3) Uani 0.0242(8) 1 d D U P A 2
C9B C 0.048(3) 0.9122(18) -0.067(7) 0.019(3) Uani 0.0242(8) 1 d D U P A 2
C10B C -0.075(4) 1.009(2) -0.111(5) 0.021(3) Uani 0.0242(8) 1 d D U P A 2
H10B H -0.1840 1.0137 -0.0995 0.025 Uiso 0.0242(8) 1 calc R U P A 2
C11B C -0.029(5) 1.100(3) -0.172(11) 0.020(4) Uani 0.0242(8) 1 d D U P A 2
H11B H -0.1097 1.1668 -0.2077 0.024 Uiso 0.0242(8) 1 calc R U P A 2
C12B C 0.133(5) 1.094(3) -0.181(5) 0.020(4) Uani 0.0242(8) 1 d D U P A 2
H12B H 0.1599 1.1570 -0.2232 0.024 Uiso 0.0242(8) 1 calc R U P A 2
C13B C 0.257(4) 0.998(2) -0.132(5) 0.019(3) Uani 0.0242(8) 1 d D U P A 2
H13B H 0.3665 0.9956 -0.1393 0.023 Uiso 0.0242(8) 1 calc R U P A 2
C14B C 0.212(3) 0.9062(18) -0.071(5) 0.020(2) Uani 0.0242(8) 1 d D U P A 2
N2B N 0.322(2) 0.8027(18) -0.023(4) 0.019(2) Uani 0.0242(8) 1 d D U P A 2
Al1C Al 0.2958(15) 0.2321(10) 0.5014(10) 0.0207(16) Uani 0.0400(9) 1 d D U P B
2
C1MC C 0.358(7) 0.326(4) 0.372(3) 0.019(2) Uani 0.0400(9) 1 d D U P B 2
H1MJ H 0.3996 0.2856 0.3343 0.028 Uiso 0.0400(9) 1 calc R U P B 2
H1MK H 0.4413 0.3532 0.3863 0.028 Uiso 0.0400(9) 1 calc R U P B 2
H1ML H 0.2630 0.3863 0.3320 0.028 Uiso 0.0400(9) 1 calc R U P B 2
C2MC C 0.447(5) 0.092(2) 0.587(3) 0.019(2) Uani 0.0400(9) 1 d D U P B 2
H2MJ H 0.4857 0.0549 0.5458 0.028 Uiso 0.0400(9) 1 calc R U P B 2
H2MK H 0.3931 0.0504 0.6420 0.028 Uiso 0.0400(9) 1 calc R U P B 2
H2ML H 0.5391 0.1017 0.6161 0.028 Uiso 0.0400(9) 1 calc R U P B 2
N1'C N -0.062(3) 0.308(3) 0.576(3) 0.0201(19) Uani 0.0400(9) 1 d D U P B 2
C1C C 0.058(2) 0.343(3) 0.590(3) 0.0205(17) Uani 0.0400(9) 1 d D U P B 2
S1C S 0.0221(16) 0.4258(10) 0.6507(10) 0.0241(16) Uani 0.0400(9) 1 d D U P B 2
C2C C 0.218(2) 0.432(3) 0.644(3) 0.0197(17) Uani 0.0400(9) 1 d D U P B 2
C3C C 0.290(8) 0.488(14) 0.678(15) 0.0194(18) Uani 0.0400(9) 1 d D U P B 2
H3C H 0.2327 0.5291 0.7097 0.023 Uiso 0.0400(9) 1 calc R U P B 2
C4C C 0.451(3) 0.478(3) 0.664(3) 0.0201(19) Uani 0.0400(9) 1 d D U P B 2
H4C H 0.5045 0.5182 0.6811 0.024 Uiso 0.0400(9) 1 calc R U P B 2
C5C C 0.533(3) 0.412(3) 0.624(3) 0.0187(17) Uani 0.0400(9) 1 d D U P B 2
H5C H 0.6422 0.4087 0.6138 0.022 Uiso 0.0400(9) 1 calc R U P B 2
C6C C 0.468(3) 0.348(3) 0.597(4) 0.0189(16) Uani 0.0400(9) 1 d D U P B 2
H6C H 0.5306 0.2983 0.5758 0.023 Uiso 0.0400(9) 1 calc R U P B 2
C7C C 0.303(3) 0.364(3) 0.605(4) 0.0187(15) Uani 0.0400(9) 1 d D U P B 2
N1C N 0.214(2) 0.312(2) 0.576(2) 0.0198(15) Uani 0.0400(9) 1 d D U P B 2
C8C C -0.044(3) 0.249(3) 0.526(3) 0.020(2) Uani 0.0400(9) 1 d D U P B 2
S2C S -0.2159(17) 0.2197(12) 0.5014(11) 0.017(2) Uani 0.0400(9) 1 d D U P B 2
C9C C -0.112(3) 0.158(4) 0.431(4) 0.017(2) Uani 0.0400(9) 1 d D U P B 2
C10C C -0.173(4) 0.108(4) 0.384(3) 0.018(3) Uani 0.0400(9) 1 d D U P B 2
H10C H -0.2811 0.1047 0.3873 0.022 Uiso 0.0400(9) 1 calc R U P B 2
C11C C -0.068(5) 0.065(4) 0.331(4) 0.015(3) Uani 0.0400(9) 1 d D U P B 2
H11C H -0.1018 0.0312 0.2960 0.018 Uiso 0.0400(9) 1 calc R U P B 2
C12C C 0.089(4) 0.071(4) 0.330(3) 0.019(3) Uani 0.0400(9) 1 d D U P B 2
H12C H 0.1583 0.0407 0.2941 0.023 Uiso 0.0400(9) 1 calc R U P B 2
C13C C 0.152(4) 0.119(4) 0.378(3) 0.019(2) Uani 0.0400(9) 1 d D U P B 2
H13C H 0.2608 0.1207 0.3749 0.023 Uiso 0.0400(9) 1 calc R U P B 2
C14C C 0.046(3) 0.164(4) 0.431(3) 0.019(2) Uani 0.0400(9) 1 d D U P B 2
N2C N 0.085(2) 0.219(3) 0.480(3) 0.0198(19) Uani 0.0400(9) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.9279(17) . ?
Al1 N2 1.9286(17) . ?
Al1 C2M 1.958(2) . ?
Al1 C1M 1.960(2) . ?
N1' C8 1.330(3) . ?
N1' C1 1.337(2) . ?
C1 N1 1.337(2) . ?
C1 S1 1.7527(18) . ?
S1 C2 1.7415(19) . ?
C2 C3 1.395(3) . ?
C2 C7 1.400(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.387(3) . ?
C6 C7 1.393(3) . ?
C7 N1 1.400(2) . ?
C8 N2 1.345(3) . ?
C8 S2 1.745(2) . ?
S2 C9 1.737(2) . ?
C9 C10 1.396(3) . ?
C9 C14 1.397(3) . ?
C10 C11 1.383(3) . ?
C11 C12 1.393(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.397(3) . ?
C14 N2 1.402(2) . ?
Al1A N2A 1.925(2) . ?
Al1A N1A 1.9303(17) . ?
Al1A C2MA 1.954(3) . ?
Al1A C1MA 1.959(2) . ?
N1'A C1A 1.331(2) . ?
N1'A C8A 1.334(3) . ?
C1A N1A 1.341(2) . ?
C1A S1A 1.7523(18) . ?
S1A C2A 1.742(2) . ?
C2A C3A 1.390(3) . ?
C2A C7A 1.402(3) . ?
C3A C4A 1.387(3) . ?
C4A C5A 1.392(3) . ?
C5A C6A 1.385(3) . ?
C6A C7A 1.390(3) . ?
C7A N1A 1.403(2) . ?
C8A N2A 1.348(3) . ?
C8A S2A 1.744(2) . ?
S2A C9A 1.738(2) . ?
C9A C10A 1.393(3) . ?
C9A C14A 1.398(3) . ?
C10A C11A 1.387(3) . ?
C11A C12A 1.394(3) . ?
C12A C13A 1.384(3) . ?
C13A C14A 1.397(3) . ?
C14A N2A 1.401(3) . ?
Al1B N1B 1.926(14) . ?
Al1B N2B 1.928(13) . ?
Al1B C1MB 1.948(15) . ?
Al1B C2MB 1.966(15) . ?
N1'B C1B 1.335(14) . ?
N1'B C8B 1.335(14) . ?
C1B N1B 1.343(14) . ?
C1B S1B 1.748(14) . ?
S1B C2B 1.736(15) . ?
C2B C3B 1.395(15) . ?
C2B C7B 1.401(14) . ?
C3B C4B 1.390(16) . ?
C4B C5B 1.390(16) . ?
C5B C6B 1.388(16) . ?
C6B C7B 1.400(15) . ?
C7B N1B 1.398(14) . ?
C8B N2B 1.350(14) . ?
C8B S2B 1.754(14) . ?
S2B C9B 1.746(14) . ?
C9B C10B 1.395(15) . ?
C9B C14B 1.406(14) . ?
C10B C11B 1.389(16) . ?
C11B C12B 1.392(16) . ?
C12B C13B 1.389(15) . ?
C13B C14B 1.404(15) . ?
C14B N2B 1.406(14) . ?
Al1C N1C 1.929(13) . ?
Al1C N2C 1.937(13) . ?
Al1C C2MC 1.947(14) . ?
Al1C C1MC 1.963(15) . ?
N1'C C1C 1.335(14) . ?
N1'C C8C 1.342(14) . ?
C1C N1C 1.347(14) . ?
C1C S1C 1.752(14) . ?
S1C C2C 1.726(14) . ?
C2C C3C 1.395(15) . ?
C2C C7C 1.402(14) . ?
C3C C4C 1.385(16) . ?
C4C C5C 1.380(15) . ?
C5C C6C 1.394(15) . ?
C6C C7C 1.394(15) . ?
C7C N1C 1.398(14) . ?
C8C N2C 1.355(14) . ?
C8C S2C 1.742(14) . ?
S2C C9C 1.743(14) . ?
C9C C10C 1.398(14) . ?
C9C C14C 1.398(14) . ?
C10C C11C 1.391(15) . ?
C11C C12C 1.383(15) . ?
C12C C13C 1.386(15) . ?
C13C C14C 1.406(14) . ?
C14C N2C 1.408(14) . ?

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 91.48(7) . . ?
N1 Al1 C2M 110.16(8) . . ?
N2 Al1 C2M 111.22(8) . . ?
N1 Al1 C1M 110.24(8) . . ?
N2 Al1 C1M 109.38(9) . . ?
C2M Al1 C1M 120.54(10) . . ?
C8 N1' C1 119.73(16) . . ?
N1 C1 N1' 129.87(16) . . ?
N1 C1 S1 113.42(13) . . ?
N1' C1 S1 116.70(13) . . ?
C2 S1 C1 90.41(9) . . ?
C3 C2 C7 121.04(17) . . ?
C3 C2 S1 129.19(15) . . ?
C7 C2 S1 109.76(14) . . ?
C4 C3 C2 118.25(18) . . ?
C3 C4 C5 120.98(18) . . ?
C6 C5 C4 120.81(19) . . ?
C5 C6 C7 118.81(18) . . ?
C6 C7 C2 120.11(17) . . ?
C6 C7 N1 125.48(17) . . ?
C2 C7 N1 114.40(16) . . ?
C1 N1 C7 112.01(15) . . ?
C1 N1 Al1 124.53(12) . . ?
C7 N1 Al1 123.45(12) . . ?
N1' C8 N2 129.83(18) . . ?
N1' C8 S2 116.88(15) . . ?
N2 C8 S2 113.27(15) . . ?
C9 S2 C8 90.75(10) . . ?
C10 C9 C14 121.33(18) . . ?
C10 C9 S2 128.87(16) . . ?
C14 C9 S2 109.79(14) . . ?
C11 C10 C9 118.18(19) . . ?
C10 C11 C12 120.81(18) . . ?
C13 C12 C11 121.23(19) . . ?
C12 C13 C14 118.47(19) . . ?
C9 C14 C13 119.96(17) . . ?
C9 C14 N2 114.48(16) . . ?
C13 C14 N2 125.56(17) . . ?
C8 N2 C14 111.72(16) . . ?
C8 N2 Al1 124.35(13) . . ?
C14 N2 Al1 123.91(13) . . ?
N2A Al1A N1A 91.61(8) . . ?
N2A Al1A C2MA 110.13(10) . . ?
N1A Al1A C2MA 111.87(9) . . ?
N2A Al1A C1MA 110.73(10) . . ?
N1A Al1A C1MA 110.00(9) . . ?
C2MA Al1A C1MA 119.11(11) . . ?
C1A N1'A C8A 119.85(17) . . ?
N1'A C1A N1A 129.84(17) . . ?
N1'A C1A S1A 116.72(14) . . ?
N1A C1A S1A 113.44(14) . . ?
C2A S1A C1A 90.38(9) . . ?
C3A C2A C7A 121.15(19) . . ?
C3A C2A S1A 128.85(16) . . ?
C7A C2A S1A 109.99(14) . . ?
C4A C3A C2A 118.07(19) . . ?
C3A C4A C5A 121.08(19) . . ?
C6A C5A C4A 120.8(2) . . ?
C5A C6A C7A 118.80(19) . . ?
C6A C7A C2A 120.05(18) . . ?
C6A C7A N1A 125.82(17) . . ?
C2A C7A N1A 114.12(17) . . ?
C1A N1A C7A 112.03(16) . . ?
C1A N1A Al1A 124.33(13) . . ?
C7A N1A Al1A 123.57(13) . . ?
N1'A C8A N2A 129.72(19) . . ?
N1'A C8A S2A 116.63(16) . . ?
N2A C8A S2A 113.61(15) . . ?
C9A S2A C8A 90.55(10) . . ?
C10A C9A C14A 121.26(18) . . ?
C10A C9A S2A 128.85(16) . . ?
C14A C9A S2A 109.89(14) . . ?
C11A C10A C9A 118.14(19) . . ?
C10A C11A C12A 120.80(19) . . ?
C13A C12A C11A 121.22(19) . . ?
C12A C13A C14A 118.45(19) . . ?
C13A C14A C9A 120.13(18) . . ?
C13A C14A N2A 125.30(18) . . ?
C9A C14A N2A 114.56(17) . . ?
C8A N2A C14A 111.37(18) . . ?
C8A N2A Al1A 124.12(15) . . ?
C14A N2A Al1A 124.42(14) . . ?
N1B Al1B N2B 91.1(10) . . ?
N1B Al1B C1MB 112.7(16) . . ?
N2B Al1B C1MB 111.6(16) . . ?
N1B Al1B C2MB 109.6(15) . . ?
N2B Al1B C2MB 111.0(16) . . ?
C1MB Al1B C2MB 117.8(17) . . ?
C1B N1'B C8B 121(2) . . ?
N1'B C1B N1B 128.9(16) . . ?
N1'B C1B S1B 118.0(15) . . ?
N1B C1B S1B 113.0(11) . . ?
C2B S1B C1B 91.4(10) . . ?
C3B C2B C7B 122.5(17) . . ?
C3B C2B S1B 128(2) . . ?
C7B C2B S1B 108.4(13) . . ?
C4B C3B C2B 116(2) . . ?
C3B C4B C5B 119(2) . . ?
C6B C5B C4B 123(2) . . ?
C5B C6B C7B 114.9(19) . . ?
N1B C7B C6B 123(2) . . ?
N1B C7B C2B 115.7(14) . . ?
C6B C7B C2B 120.8(16) . . ?
C1B N1B C7B 111.3(14) . . ?
C1B N1B Al1B 125.2(14) . . ?
C7B N1B Al1B 122.3(16) . . ?
N1'B C8B N2B 128.6(17) . . ?
N1'B C8B S2B 116.5(15) . . ?
N2B C8B S2B 114.8(12) . . ?
C9B S2B C8B 90.2(10) . . ?
C10B C9B C14B 122.3(17) . . ?
C10B C9B S2B 128.5(16) . . ?
C14B C9B S2B 109.2(12) . . ?
C11B C10B C9B 117(2) . . ?
C10B C11B C12B 121(2) . . ?
C13B C12B C11B 123(2) . . ?
C12B C13B C14B 117.1(19) . . ?
C13B C14B C9B 119.7(17) . . ?
C13B C14B N2B 123.7(19) . . ?
C9B C14B N2B 116.0(14) . . ?
C8B N2B C14B 109.7(13) . . ?
C8B N2B Al1B 125.2(13) . . ?
C14B N2B Al1B 124.9(14) . . ?
N1C Al1C N2C 91.3(9) . . ?
N1C Al1C C2MC 112.3(14) . . ?
N2C Al1C C2MC 110.8(14) . . ?
N1C Al1C C1MC 109.4(15) . . ?
N2C Al1C C1MC 110.6(16) . . ?
C2MC Al1C C1MC 119.0(17) . . ?
C1C N1'C C8C 120.8(18) . . ?
N1'C C1C N1C 128.0(16) . . ?
N1'C C1C S1C 118.3(13) . . ?
N1C C1C S1C 113.0(11) . . ?
C2C S1C C1C 91.3(9) . . ?
C3C C2C C7C 123.1(16) . . ?
C3C C2C S1C 128.1(15) . . ?
C7C C2C S1C 108.6(12) . . ?
C4C C3C C2C 116.1(19) . . ?
C5C C4C C3C 120.0(19) . . ?
C4C C5C C6C 125.1(19) . . ?
C5C C6C C7C 114.6(18) . . ?
C6C C7C N1C 123.4(15) . . ?
C6C C7C C2C 120.6(14) . . ?
N1C C7C C2C 116.0(13) . . ?
C1C N1C C7C 110.6(12) . . ?
C1C N1C Al1C 125.0(12) . . ?
C7C N1C Al1C 123.1(13) . . ?
N1'C C8C N2C 128.5(16) . . ?
N1'C C8C S2C 116.2(13) . . ?
N2C C8C S2C 114.9(11) . . ?
C8C S2C C9C 90.7(9) . . ?
C10C C9C C14C 124.9(15) . . ?
C10C C9C S2C 126.5(15) . . ?
C14C C9C S2C 108.6(12) . . ?
C11C C10C C9C 116.1(17) . . ?
C12C C11C C10C 118.8(19) . . ?
C11C C12C C13C 126(2) . . ?
C12C C13C C14C 115.8(18) . . ?
C9C C14C C13C 118.4(14) . . ?
C9C C14C N2C 116.7(13) . . ?
C13C C14C N2C 124.8(16) . . ?
C8C N2C C14C 108.9(12) . . ?
C8C N2C Al1C 124.1(12) . . ?
C14C N2C Al1C 126.2(13) . . ?

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
C8 N1' C1 N1 -3.9(3) . . . . ?
C8 N1' C1 S1 174.61(15) . . . . ?
N1 C1 S1 C2 -0.05(14) . . . . ?
N1' C1 S1 C2 -178.81(15) . . . . ?
C1 S1 C2 C3 -179.1(2) . . . . ?
C1 S1 C2 C7 0.02(15) . . . . ?
C7 C2 C3 C4 -0.5(3) . . . . ?
S1 C2 C3 C4 178.55(17) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C5 C6 C7 C2 0.4(3) . . . . ?
C5 C6 C7 N1 -178.5(2) . . . . ?
C3 C2 C7 C6 0.2(3) . . . . ?
S1 C2 C7 C6 -179.00(17) . . . . ?
C3 C2 C7 N1 179.2(2) . . . . ?
S1 C2 C7 N1 0.0(2) . . . . ?
N1' C1 N1 C7 178.62(19) . . . . ?
S1 C1 N1 C7 0.1(2) . . . . ?
N1' C1 N1 Al1 -0.3(3) . . . . ?
S1 C1 N1 Al1 -178.90(9) . . . . ?
C6 C7 N1 C1 178.9(2) . . . . ?
C2 C7 N1 C1 -0.1(3) . . . . ?
C6 C7 N1 Al1 -2.1(3) . . . . ?
C2 C7 N1 Al1 178.92(14) . . . . ?
C1 N1' C8 N2 4.1(3) . . . . ?
C1 N1' C8 S2 -174.53(14) . . . . ?
N1' C8 S2 C9 178.73(17) . . . . ?
N2 C8 S2 C9 -0.09(16) . . . . ?
C8 S2 C9 C10 -178.9(2) . . . . ?
C8 S2 C9 C14 -0.10(15) . . . . ?
C14 C9 C10 C11 -0.5(3) . . . . ?
S2 C9 C10 C11 178.1(2) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C10 C9 C14 C13 -0.3(3) . . . . ?
S2 C9 C14 C13 -179.21(14) . . . . ?
C10 C9 C14 N2 179.15(17) . . . . ?
S2 C9 C14 N2 0.3(2) . . . . ?
C12 C13 C14 C9 0.7(3) . . . . ?
C12 C13 C14 N2 -178.67(17) . . . . ?
N1' C8 N2 C14 -178.4(2) . . . . ?
S2 C8 N2 C14 0.3(2) . . . . ?
N1' C8 N2 Al1 0.1(3) . . . . ?
S2 C8 N2 Al1 178.69(9) . . . . ?
C9 C14 N2 C8 -0.3(2) . . . . ?
C13 C14 N2 C8 179.10(18) . . . . ?
C9 C14 N2 Al1 -178.78(13) . . . . ?
C13 C14 N2 Al1 0.7(3) . . . . ?
C8A N1'A C1A N1A 6.0(3) . . . . ?
C8A N1'A C1A S1A -173.92(14) . . . . ?
N1'A C1A S1A C2A 178.73(15) . . . . ?
N1A C1A S1A C2A -1.21(14) . . . . ?
C1A S1A C2A C3A -177.4(5) . . . . ?
C1A S1A C2A C7A 1.76(14) . . . . ?
C7A C2A C3A C4A 1.3(8) . . . . ?
S1A C2A C3A C4A -179.6(3) . . . . ?
C2A C3A C4A C5A 0.0(8) . . . . ?
C3A C4A C5A C6A -1.1(5) . . . . ?
C4A C5A C6A C7A 0.7(3) . . . . ?
C5A C6A C7A C2A 0.6(3) . . . . ?
C5A C6A C7A N1A -178.19(19) . . . . ?
C3A C2A C7A C6A -1.7(5) . . . . ?
S1A C2A C7A C6A 179.06(15) . . . . ?
C3A C2A C7A N1A 177.3(4) . . . . ?
S1A C2A C7A N1A -2.0(2) . . . . ?
N1'A C1A N1A C7A -179.64(18) . . . . ?
S1A C1A N1A C7A 0.29(19) . . . . ?
N1'A C1A N1A Al1A -2.6(3) . . . . ?
S1A C1A N1A Al1A 177.37(9) . . . . ?
C6A C7A N1A C1A 180.00(18) . . . . ?
C2A C7A N1A C1A 1.1(2) . . . . ?
C6A C7A N1A Al1A 2.9(3) . . . . ?
C2A C7A N1A Al1A -175.98(13) . . . . ?
C1A N1'A C8A N2A -1.3(3) . . . . ?
C1A N1'A C8A S2A 176.56(14) . . . . ?
N1'A C8A S2A C9A -177.97(15) . . . . ?
N2A C8A S2A C9A 0.19(16) . . . . ?
C8A S2A C9A C10A -179.56(19) . . . . ?
C8A S2A C9A C14A 0.34(15) . . . . ?
C14A C9A C10A C11A 1.0(3) . . . . ?
S2A C9A C10A C11A -179.12(15) . . . . ?
C9A C10A C11A C12A -0.4(3) . . . . ?
C10A C11A C12A C13A -0.3(3) . . . . ?
C11A C12A C13A C14A 0.3(3) . . . . ?
C12A C13A C14A C9A 0.3(3) . . . . ?
C12A C13A C14A N2A -179.78(18) . . . . ?
C10A C9A C14A C13A -0.9(3) . . . . ?
S2A C9A C14A C13A 179.16(15) . . . . ?
C10A C9A C14A N2A 179.10(18) . . . . ?
S2A C9A C14A N2A -0.8(2) . . . . ?
N1'A C8A N2A C14A 177.19(19) . . . . ?
S2A C8A N2A C14A -0.7(2) . . . . ?
N1'A C8A N2A Al1A -6.0(3) . . . . ?
S2A C8A N2A Al1A 176.08(10) . . . . ?
C13A C14A N2A C8A -179.00(19) . . . . ?
C9A C14A N2A C8A 1.0(2) . . . . ?
C13A C14A N2A Al1A 4.3(3) . . . . ?
C9A C14A N2A Al1A -175.78(14) . . . . ?
C8B N1'B C1B N1B 4(12) . . . . ?
C8B N1'B C1B S1B -172(6) . . . . ?
N1'B C1B S1B C2B 173(6) . . . . ?
N1B C1B S1B C2B -4(6) . . . . ?
C1B S1B C2B C3B 171(8) . . . . ?
C1B S1B C2B C7B 3(7) . . . . ?
C7B C2B C3B C4B 3(14) . . . . ?
S1B C2B C3B C4B -162(7) . . . . ?
C2B C3B C4B C5B -17(13) . . . . ?
C3B C4B C5B C6B 24(11) . . . . ?
C4B C5B C6B C7B -16(12) . . . . ?
C5B C6B C7B N1B 176(9) . . . . ?
C5B C6B C7B C2B 1(14) . . . . ?
C3B C2B C7B N1B -170(9) . . . . ?
S1B C2B C7B N1B -2(11) . . . . ?
C3B C2B C7B C6B 4(15) . . . . ?
S1B C2B C7B C6B 173(8) . . . . ?
N1'B C1B N1B C7B -174(8) . . . . ?
S1B C1B N1B C7B 3(8) . . . . ?
N1'B C1B N1B Al1B -6(11) . . . . ?
S1B C1B N1B Al1B 171(3) . . . . ?
C6B C7B N1B C1B -175(9) . . . . ?
C2B C7B N1B C1B 0(11) . . . . ?
C6B C7B N1B Al1B 16(13) . . . . ?
C2B C7B N1B Al1B -169(6) . . . . ?
C1B N1'B C8B N2B 1(12) . . . . ?
C1B N1'B C8B S2B 179(6) . . . . ?
N1'B C8B S2B C9B -180(7) . . . . ?
N2B C8B S2B C9B -2(7) . . . . ?
C8B S2B C9B C10B -178(9) . . . . ?
C8B S2B C9B C14B 0(7) . . . . ?
C14B C9B C10B C11B 10(15) . . . . ?
S2B C9B C10B C11B -172(10) . . . . ?
C9B C10B C11B C12B -5(19) . . . . ?
C10B C11B C12B C13B 1(20) . . . . ?
C11B C12B C13B C14B 0(14) . . . . ?
C12B C13B C14B C9B 4(11) . . . . ?
C12B C13B C14B N2B 174(7) . . . . ?
C10B C9B C14B C13B -9(13) . . . . ?
S2B C9B C14B C13B 172(6) . . . . ?
C10B C9B C14B N2B 180(8) . . . . ?
S2B C9B C14B N2B 1(10) . . . . ?
N1'B C8B N2B C14B -180(8) . . . . ?
S2B C8B N2B C14B 3(8) . . . . ?
N1'B C8B N2B Al1B -4(11) . . . . ?
S2B C8B N2B Al1B 178(3) . . . . ?
C13B C14B N2B C8B -173(7) . . . . ?
C9B C14B N2B C8B -3(9) . . . . ?
C13B C14B N2B Al1B 11(10) . . . . ?
C9B C14B N2B Al1B -178(6) . . . . ?
C8C N1'C C1C N1C -14(7) . . . . ?
C8C N1'C C1C S1C 177(3) . . . . ?
N1'C C1C S1C C2C 178(4) . . . . ?
N1C C1C S1C C2C 7(4) . . . . ?
C1C S1C C2C C3C 180(12) . . . . ?
C1C S1C C2C C7C -5(4) . . . . ?
C7C C2C C3C C4C 5(21) . . . . ?
S1C C2C C3C C4C 180(8) . . . . ?
C2C C3C C4C C5C -4(20) . . . . ?
C3C C4C C5C C6C -1(12) . . . . ?
C4C C5C C6C C7C 6(7) . . . . ?
C5C C6C C7C N1C 177(4) . . . . ?
C5C C6C C7C C2C -5(7) . . . . ?
C3C C2C C7C C6C -1(13) . . . . ?
S1C C2C C7C C6C -176(4) . . . . ?
C3C C2C C7C N1C 178(11) . . . . ?
S1C C2C C7C N1C 3(6) . . . . ?
N1'C C1C N1C C7C -176(5) . . . . ?
S1C C1C N1C C7C -7(5) . . . . ?
N1'C C1C N1C Al1C 16(7) . . . . ?
S1C C1C N1C Al1C -174(2) . . . . ?
C6C C7C N1C C1C -179(5) . . . . ?
C2C C7C N1C C1C 2(6) . . . . ?
C6C C7C N1C Al1C -11(7) . . . . ?
C2C C7C N1C Al1C 170(3) . . . . ?
C1C N1'C C8C N2C -2(8) . . . . ?
C1C N1'C C8C S2C -174(3) . . . . ?
N1'C C8C S2C C9C 175(4) . . . . ?
N2C C8C S2C C9C 3(4) . . . . ?
C8C S2C C9C C10C 179(5) . . . . ?
C8C S2C C9C C14C 0(4) . . . . ?
C14C C9C C10C C11C -2(9) . . . . ?
S2C C9C C10C C11C 180(4) . . . . ?
C9C C10C C11C C12C 1(8) . . . . ?
C10C C11C C12C C13C 0(9) . . . . ?
C11C C12C C13C C14C 0(8) . . . . ?
C10C C9C C14C C13C 2(9) . . . . ?
S2C C9C C14C C13C -180(4) . . . . ?
C10C C9C C14C N2C 178(5) . . . . ?
S2C C9C C14C N2C -3(6) . . . . ?
C12C C13C C14C C9C 0(8) . . . . ?
C12C C13C C14C N2C -177(5) . . . . ?
N1'C C8C N2C C14C -176(5) . . . . ?
S2C C8C N2C C14C -5(5) . . . . ?
N1'C C8C N2C Al1C 13(7) . . . . ?
S2C C8C N2C Al1C -175(2) . . . . ?
C9C C14C N2C C8C 5(7) . . . . ?
C13C C14C N2C C8C -178(5) . . . . ?
C9C C14C N2C Al1C 175(4) . . . . ?
C13C C14C N2C Al1C -8(8) . . . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 1042659'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            mbth2NAlMe2
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Al N3 S2'
_chemical_formula_sum            'C18 H18 Al N3 S2'
_chemical_formula_weight         367.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0406 0.0313 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   16.013(3)
_cell_length_b                   16.930(3)
_cell_length_c                   12.855(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3485.0(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9826
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      20.51

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.137
_exptl_absorpt_coefficient_mu    0.191
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7314
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_process_details   SADABS-2012/1

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Ag Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100934
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.898
_diffrn_reflns_theta_max         20.584
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3588
_reflns_number_gt                3247
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP Version 5.1'
_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)+(0.0322P)²+2.6182P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3588
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.33722(2) 0.40096(2) 0.60192(3) 0.01234(10) Uani 1 1 d . . . . .
C1M C 0.26851(9) 0.38540(9) 0.72645(12) 0.0198(3) Uani 1 1 d . . . . .
H1MA H 0.2344 0.4326 0.7386 0.030 Uiso 1 1 calc R U . . .
H1MB H 0.3048 0.3762 0.7866 0.030 Uiso 1 1 calc R U . . .
H1MC H 0.2320 0.3396 0.7163 0.030 Uiso 1 1 calc R U . . .
C2M C 0.35100(9) 0.32664(8) 0.48603(11) 0.0185(3) Uani 1 1 d . . . . .
H2MA H 0.3257 0.3489 0.4231 0.028 Uiso 1 1 calc R U . . .
H2MB H 0.3235 0.2766 0.5032 0.028 Uiso 1 1 calc R U . . .
H2MC H 0.4106 0.3173 0.4740 0.028 Uiso 1 1 calc R U . . .
N1' N 0.44180(7) 0.56518(7) 0.58912(9) 0.0155(2) Uani 1 1 d . . . . .
C1 C 0.47517(8) 0.50429(8) 0.63991(10) 0.0139(3) Uani 1 1 d . . . . .
S1 S 0.57186(2) 0.52396(2) 0.69633(3) 0.01598(9) Uani 1 1 d . . . . .
C2 C 0.57559(9) 0.42857(8) 0.74585(11) 0.0145(3) Uani 1 1 d . . . . .
C3 C 0.64019(9) 0.39604(9) 0.80348(11) 0.0186(3) Uani 1 1 d . . . . .
H3 H 0.6882 0.4261 0.8211 0.022 Uiso 1 1 calc R U . . .
C4 C 0.63209(10) 0.31811(9) 0.83441(12) 0.0211(3) Uani 1 1 d . . . . .
H4 H 0.6745 0.2942 0.8753 0.025 Uiso 1 1 calc R U . . .
C5 C 0.56206(9) 0.27472(9) 0.80577(11) 0.0194(3) Uani 1 1 d . . . . .
H5 H 0.5579 0.2215 0.8285 0.023 Uiso 1 1 calc R U . . .
C6 C 0.49755(9) 0.30581(8) 0.74513(11) 0.0161(3) Uani 1 1 d . . . . .
C7 C 0.50431(8) 0.38577(8) 0.71567(10) 0.0134(3) Uani 1 1 d . . . . .
N1 N 0.44725(7) 0.43055(7) 0.65518(9) 0.0128(2) Uani 1 1 d . . . . .
C15 C 0.42740(10) 0.25194(9) 0.71324(13) 0.0246(3) Uani 1 1 d . . . . .
H15A H 0.4270 0.2465 0.6373 0.037 Uiso 1 1 calc R U . . .
H15B H 0.3741 0.2743 0.7365 0.037 Uiso 1 1 calc R U . . .
H15C H 0.4354 0.1999 0.7451 0.037 Uiso 1 1 calc R U . . .
C8 C 0.36708(9) 0.56212(8) 0.54402(10) 0.0141(3) Uani 1 1 d . . . . .
S2 S 0.33911(2) 0.64743(2) 0.47637(3) 0.01667(10) Uani 1 1 d . . . . .
C9 C 0.24518(9) 0.60413(8) 0.44055(11) 0.0164(3) Uani 1 1 d . . . . .
C10 C 0.18256(10) 0.63837(9) 0.38058(12) 0.0207(3) Uani 1 1 d . . . . .
H10 H 0.1894 0.6895 0.3514 0.025 Uiso 1 1 calc R U . . .
C11 C 0.11048(10) 0.59579(9) 0.36495(12) 0.0239(3) Uani 1 1 d . . . . .
H11 H 0.0666 0.6176 0.3244 0.029 Uiso 1 1 calc R U . . .
C12 C 0.10158(10) 0.52081(9) 0.40828(12) 0.0211(3) Uani 1 1 d . . . . .
H12 H 0.0509 0.4930 0.3970 0.025 Uiso 1 1 calc R U . . .
C13 C 0.16398(9) 0.48488(8) 0.46753(11) 0.0170(3) Uani 1 1 d . . . . .
C14 C 0.23845(9) 0.52766(8) 0.48293(10) 0.0142(3) Uani 1 1 d . . . . .
N2 N 0.30951(7) 0.50443(7) 0.54146(9) 0.0134(2) Uani 1 1 d . . . . .
C16 C 0.14725(10) 0.40453(9) 0.51281(13) 0.0226(3) Uani 1 1 d . . . . .
H16A H 0.0950 0.3836 0.4842 0.034 Uiso 1 1 calc R U . . .
H16B H 0.1425 0.4087 0.5886 0.034 Uiso 1 1 calc R U . . .
H16C H 0.1933 0.3689 0.4952 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.9556(13) . ?
Al1 C1M 1.9602(15) . ?
Al1 C2M 1.9625(15) . ?
Al1 N2 1.9670(12) . ?
N1' C8 1.3305(19) . ?
N1' C1 1.3320(18) . ?
C1 N1 1.3405(17) . ?
C1 S1 1.7419(14) . ?
S1 C2 1.7368(14) . ?
C2 C3 1.386(2) . ?
C2 C7 1.4066(19) . ?
C3 C4 1.384(2) . ?
C4 C5 1.390(2) . ?
C5 C6 1.397(2) . ?
C6 C7 1.4099(19) . ?
C6 C15 1.504(2) . ?
C7 N1 1.4193(17) . ?
C8 N2 1.3435(18) . ?
C8 S2 1.7445(14) . ?
S2 C9 1.7354(15) . ?
C9 C10 1.391(2) . ?
C9 C14 1.4087(19) . ?
C10 C11 1.376(2) . ?
C11 C12 1.394(2) . ?
C12 C13 1.396(2) . ?
C13 C14 1.409(2) . ?
C13 C16 1.504(2) . ?
C14 N2 1.4197(18) . ?

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 C1M 104.73(6) . . ?
N1 Al1 C2M 109.19(6) . . ?
C1M Al1 C2M 126.65(7) . . ?
N1 Al1 N2 96.52(5) . . ?
C1M Al1 N2 108.41(6) . . ?
C2M Al1 N2 107.24(6) . . ?
C8 N1' C1 122.97(12) . . ?
N1' C1 N1 131.20(13) . . ?
N1' C1 S1 114.38(10) . . ?
N1 C1 S1 114.42(10) . . ?
C2 S1 C1 90.31(7) . . ?
C3 C2 C7 123.24(13) . . ?
C3 C2 S1 126.22(11) . . ?
C7 C2 S1 110.48(10) . . ?
C4 C3 C2 117.54(13) . . ?
C3 C4 C5 120.21(14) . . ?
C4 C5 C6 123.03(14) . . ?
C5 C6 C7 117.06(13) . . ?
C5 C6 C15 118.42(13) . . ?
C7 C6 C15 124.50(13) . . ?
C2 C7 C6 118.87(13) . . ?
C2 C7 N1 113.47(12) . . ?
C6 C7 N1 127.64(12) . . ?
C1 N1 C7 111.29(11) . . ?
C1 N1 Al1 119.20(9) . . ?
C7 N1 Al1 129.42(9) . . ?
N1' C8 N2 131.00(13) . . ?
N1' C8 S2 114.57(10) . . ?
N2 C8 S2 114.42(10) . . ?
C9 S2 C8 90.29(7) . . ?
C10 C9 C14 122.82(14) . . ?
C10 C9 S2 126.55(11) . . ?
C14 C9 S2 110.61(11) . . ?
C11 C10 C9 117.86(14) . . ?
C10 C11 C12 120.32(14) . . ?
C11 C12 C13 122.80(14) . . ?
C12 C13 C14 117.29(13) . . ?
C12 C13 C16 118.54(13) . . ?
C14 C13 C16 124.15(13) . . ?
C9 C14 C13 118.87(13) . . ?
C9 C14 N2 113.47(12) . . ?
C13 C14 N2 127.61(12) . . ?
C8 N2 C14 111.19(11) . . ?
C8 N2 Al1 118.87(9) . . ?
C14 N2 Al1 129.56(9) . . ?

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
C8 N1' C1 N1 2.2(2) . . . . ?
C8 N1' C1 S1 -177.73(10) . . . . ?
N1' C1 S1 C2 178.99(11) . . . . ?
N1 C1 S1 C2 -0.99(11) . . . . ?
C1 S1 C2 C3 178.60(13) . . . . ?
C1 S1 C2 C7 1.18(11) . . . . ?
C7 C2 C3 C4 -1.7(2) . . . . ?
S1 C2 C3 C4 -178.81(11) . . . . ?
C2 C3 C4 C5 1.4(2) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C4 C5 C6 C7 -2.1(2) . . . . ?
C4 C5 C6 C15 176.20(14) . . . . ?
C3 C2 C7 C6 0.1(2) . . . . ?
S1 C2 C7 C6 177.56(11) . . . . ?
C3 C2 C7 N1 -178.68(13) . . . . ?
S1 C2 C7 N1 -1.16(15) . . . . ?
C5 C6 C7 C2 1.8(2) . . . . ?
C15 C6 C7 C2 -176.39(14) . . . . ?
C5 C6 C7 N1 -179.68(13) . . . . ?
C15 C6 C7 N1 2.1(2) . . . . ?
N1' C1 N1 C7 -179.48(14) . . . . ?
S1 C1 N1 C7 0.49(14) . . . . ?
N1' C1 N1 Al1 -2.7(2) . . . . ?
S1 C1 N1 Al1 177.25(6) . . . . ?
C2 C7 N1 C1 0.45(16) . . . . ?
C6 C7 N1 C1 -178.15(14) . . . . ?
C2 C7 N1 Al1 -175.89(9) . . . . ?
C6 C7 N1 Al1 5.5(2) . . . . ?
C1 N1' C8 N2 3.1(2) . . . . ?
C1 N1' C8 S2 -176.77(11) . . . . ?
N1' C8 S2 C9 179.19(11) . . . . ?
N2 C8 S2 C9 -0.66(11) . . . . ?
C8 S2 C9 C10 179.71(14) . . . . ?
C8 S2 C9 C14 1.10(11) . . . . ?
C14 C9 C10 C11 1.7(2) . . . . ?
S2 C9 C10 C11 -176.73(12) . . . . ?
C9 C10 C11 C12 -0.1(2) . . . . ?
C10 C11 C12 C13 -0.8(2) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C11 C12 C13 C16 178.62(14) . . . . ?
C10 C9 C14 C13 -2.5(2) . . . . ?
S2 C9 C14 C13 176.19(11) . . . . ?
C10 C9 C14 N2 180.00(13) . . . . ?
S2 C9 C14 N2 -1.33(15) . . . . ?
C12 C13 C14 C9 1.5(2) . . . . ?
C16 C13 C14 C9 -176.96(13) . . . . ?
C12 C13 C14 N2 178.66(13) . . . . ?
C16 C13 C14 N2 0.2(2) . . . . ?
N1' C8 N2 C14 -179.81(14) . . . . ?
S2 C8 N2 C14 0.02(14) . . . . ?
N1' C8 N2 Al1 -6.1(2) . . . . ?
S2 C8 N2 Al1 173.73(6) . . . . ?
C9 C14 N2 C8 0.86(16) . . . . ?
C13 C14 N2 C8 -176.41(13) . . . . ?
C9 C14 N2 Al1 -172.00(9) . . . . ?
C13 C14 N2 Al1 10.7(2) . . . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 1042660'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '[Me2Al{(4-OMe-NCSC6H3)2N}AlMe3]'
_chemical_name_common            OMebth2NAlMe2_AlMe3
_chemical_melting_point          ?
_chemical_formula_moiety         'C23.92 H30.33 Al2 N3 O2 S2'
_chemical_formula_sum            'C23.92 H30.33 Al2 N3 O2 S2'
_chemical_formula_weight         509.92

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.136(2)
_cell_length_b                   17.335(3)
_cell_length_c                   14.122(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.96(2)
_cell_angle_gamma                90
_cell_volume                     2711.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6597
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.48

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1075
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.286
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS-2014/3

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23794
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.839
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5593
_reflns_number_gt                4304
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  ?

_refine_special_details          'disordered ligand framework'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²+1.7063P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5593
_refine_ls_number_parameters     614
_refine_ls_number_restraints     5376
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1351
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      0.831
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al -0.11568(6) 0.64849(4) 0.28480(5) 0.01564(17) Uani 0.9413(10) 1 d D U P
A 1
C1M C -0.1171(2) 0.64789(13) 0.14586(17) 0.0241(5) Uani 0.9413(10) 1 d D U P A
1
H1MA H -0.1582 0.6013 0.1199 0.036 Uiso 0.9413(10) 1 calc R U P A 1
H1MB H -0.0339 0.6484 0.1290 0.036 Uiso 0.9413(10) 1 calc R U P A 1
H1MC H -0.1599 0.6936 0.1192 0.036 Uiso 0.9413(10) 1 calc R U P A 1
C2M C -0.2517(2) 0.65077(13) 0.36322(17) 0.0219(5) Uani 0.9413(10) 1 d D U P A
1
H2MA H -0.3278 0.6523 0.3217 0.033 Uiso 0.9413(10) 1 calc R U P A 1
H2MB H -0.2453 0.6967 0.4039 0.033 Uiso 0.9413(10) 1 calc R U P A 1
H2MC H -0.2496 0.6044 0.4031 0.033 Uiso 0.9413(10) 1 calc R U P A 1
N1' N 0.17531(16) 0.65016(10) 0.38764(13) 0.0175(4) Uani 0.9413(10) 1 d D U P A
1
C1 C 0.11260(19) 0.58230(12) 0.38174(15) 0.0157(4) Uani 0.9413(10) 1 d D U P A
1
S1 S 0.18147(5) 0.50206(3) 0.43913(4) 0.01851(15) Uani 0.9413(10) 1 d D U P A 1
C2 C 0.05487(19) 0.44638(13) 0.40449(15) 0.0184(4) Uani 0.9413(10) 1 d D U P A
1
C3 C 0.0353(2) 0.36772(13) 0.42084(16) 0.0211(5) Uani 0.9413(10) 1 d D U P A 1
H3 H 0.0940 0.3371 0.4571 0.025 Uiso 0.9413(10) 1 calc R U P A 1
C4 C -0.0729(2) 0.33676(13) 0.38192(18) 0.0230(5) Uani 0.9413(10) 1 d D U P A 1
H4 H -0.0889 0.2838 0.3924 0.028 Uiso 0.9413(10) 1 calc R U P A 1
C5 C -0.1599(2) 0.38097(13) 0.32747(16) 0.0208(5) Uani 0.9413(10) 1 d D U P A 1
H5 H -0.2336 0.3579 0.3019 0.025 Uiso 0.9413(10) 1 calc R U P A 1
C6 C -0.13880(19) 0.45846(12) 0.31075(15) 0.0174(4) Uani 0.9413(10) 1 d D U P A
1
C7 C -0.03099(19) 0.49164(12) 0.35208(15) 0.0161(4) Uani 0.9413(10) 1 d D U P A
1
N1 N 0.00105(15) 0.56939(10) 0.34064(12) 0.0152(4) Uani 0.9413(10) 1 d D U P A
1
O1 O -0.21259(14) 0.50704(9) 0.25600(12) 0.0228(4) Uani 0.9413(10) 1 d D U P A
1
C15 C -0.3270(2) 0.47765(14) 0.21530(18) 0.0268(5) Uani 0.9413(10) 1 d D U P A
1
H15A H -0.3725 0.5189 0.1804 0.040 Uiso 0.9413(10) 1 calc R U P A 1
H15B H -0.3727 0.4586 0.2662 0.040 Uiso 0.9413(10) 1 calc R U P A 1
H15C H -0.3138 0.4353 0.1716 0.040 Uiso 0.9413(10) 1 calc R U P A 1
C8 C 0.11194(18) 0.71766(12) 0.37904(15) 0.0157(4) Uani 0.9413(10) 1 d D U P A
1
S2 S 0.18062(5) 0.79973(3) 0.43261(4) 0.02012(16) Uani 0.9413(10) 1 d D U P A 1
C9 C 0.0529(2) 0.85395(13) 0.39565(16) 0.0185(5) Uani 0.9413(10) 1 d D U P A 1
C10 C 0.0343(2) 0.93306(13) 0.40708(16) 0.0230(5) Uani 0.9413(10) 1 d D U P A 1
H10 H 0.0938 0.9648 0.4408 0.028 Uiso 0.9413(10) 1 calc R U P A 1
C11 C -0.0745(2) 0.96299(13) 0.36704(16) 0.0245(5) Uani 0.9413(10) 1 d D U P A
1
H11 H -0.0907 1.0162 0.3754 0.029 Uiso 0.9413(10) 1 calc R U P A 1
C12 C -0.1612(2) 0.91753(13) 0.31478(17) 0.0235(5) Uani 0.9413(10) 1 d D U P A
1
H12 H -0.2345 0.9401 0.2876 0.028 Uiso 0.9413(10) 1 calc R U P A 1
C13 C -0.1403(2) 0.83954(12) 0.30259(17) 0.0183(5) Uani 0.9413(10) 1 d D U P A
1
C14 C -0.03271(19) 0.80688(12) 0.34591(15) 0.0164(4) Uani 0.9413(10) 1 d D U P
A 1
N2 N 0.00042(16) 0.72893(10) 0.33823(12) 0.0159(4) Uani 0.9413(10) 1 d D U P A
1
O2 O -0.21330(14) 0.78944(9) 0.24958(12) 0.0230(4) Uani 0.9413(10) 1 d D U P A
1
C16 C -0.3237(2) 0.81858(15) 0.2008(2) 0.0299(6) Uani 0.9413(10) 1 d D U P A 1
H16A H -0.3051 0.8592 0.1563 0.045 Uiso 0.9413(10) 1 calc R U P A 1
H16B H -0.3742 0.8398 0.2473 0.045 Uiso 0.9413(10) 1 calc R U P A 1
H16C H -0.3669 0.7766 0.1656 0.045 Uiso 0.9413(10) 1 calc R U P A 1
Al2 Al 0.36065(6) 0.65029(4) 0.38636(5) 0.01758(17) Uani 0.9413(10) 1 d D U P A
1
C3M C 0.3932(3) 0.7377(2) 0.3040(3) 0.0536(9) Uani 0.9413(10) 1 d D U P A 1
H3MA H 0.4719 0.7305 0.2799 0.080 Uiso 0.9413(10) 1 calc R U P A 1
H3MB H 0.3938 0.7857 0.3406 0.080 Uiso 0.9413(10) 1 calc R U P A 1
H3MC H 0.3301 0.7404 0.2503 0.080 Uiso 0.9413(10) 1 calc R U P A 1
C4M C 0.3990(3) 0.55661(19) 0.3185(3) 0.0640(9) Uani 0.9413(10) 1 d D U P A 1
H4MA H 0.3336 0.5455 0.2684 0.096 Uiso 0.9413(10) 1 calc R U P A 1
H4MB H 0.4080 0.5133 0.3632 0.096 Uiso 0.9413(10) 1 calc R U P A 1
H4MC H 0.4746 0.5641 0.2898 0.096 Uiso 0.9413(10) 1 calc R U P A 1
C5M C 0.4252(3) 0.6548(2) 0.5210(2) 0.0516(9) Uani 0.9413(10) 1 d D U P A 1
H5MA H 0.5134 0.6585 0.5258 0.077 Uiso 0.9413(10) 1 calc R U P A 1
H5MB H 0.4019 0.6081 0.5536 0.077 Uiso 0.9413(10) 1 calc R U P A 1
H5MC H 0.3924 0.7002 0.5508 0.077 Uiso 0.9413(10) 1 calc R U P A 1
Al1A Al 0.1180(9) 0.5537(6) 0.2119(7) 0.0220(16) Uani 0.0587(10) 1 d D U P A 2
C1MA C 0.115(3) 0.560(2) 0.3508(12) 0.024(2) Uani 0.0587(10) 1 d D U P A 2
H1MD H 0.0317 0.5597 0.3662 0.036 Uiso 0.0587(10) 1 calc R U P A 2
H1ME H 0.1551 0.6077 0.3745 0.036 Uiso 0.0587(10) 1 calc R U P A 2
H1MF H 0.1584 0.5155 0.3810 0.036 Uiso 0.0587(10) 1 calc R U P A 2
C2MA C 0.253(2) 0.552(2) 0.132(2) 0.029(2) Uani 0.0587(10) 1 d D U P A 2
H2MD H 0.2209 0.5481 0.0650 0.043 Uiso 0.0587(10) 1 calc R U P A 2
H2ME H 0.3040 0.5066 0.1492 0.043 Uiso 0.0587(10) 1 calc R U P A 2
H2MF H 0.3008 0.5988 0.1426 0.043 Uiso 0.0587(10) 1 calc R U P A 2
N1'A N -0.1741(14) 0.5505(8) 0.107(2) 0.022(2) Uani 0.0587(10) 1 d D U P A 2
C1A C -0.1093(14) 0.4839(8) 0.1178(15) 0.022(2) Uani 0.0587(10) 1 d D U P A 2
S1A S -0.1790(8) 0.4011(5) 0.0676(6) 0.0236(17) Uani 0.0587(10) 1 d D U P A 2
C2A C -0.0529(15) 0.3466(10) 0.1088(11) 0.022(3) Uani 0.0587(10) 1 d D U P A 2
C3A C -0.033(2) 0.2673(11) 0.0958(19) 0.022(3) Uani 0.0587(10) 1 d D U P A 2
H3A H -0.0905 0.2355 0.0599 0.027 Uiso 0.0587(10) 1 calc R U P A 2
C4A C 0.075(2) 0.2384(13) 0.138(2) 0.024(3) Uani 0.0587(10) 1 d D U P A 2
H4A H 0.0914 0.1849 0.1331 0.029 Uiso 0.0587(10) 1 calc R U P A 2
C5A C 0.161(2) 0.2856(13) 0.189(2) 0.025(3) Uani 0.0587(10) 1 d D U P A 2
H5A H 0.2336 0.2631 0.2186 0.030 Uiso 0.0587(10) 1 calc R U P A 2
C6A C 0.143(2) 0.3646(13) 0.198(2) 0.024(2) Uani 0.0587(10) 1 d D U P A 2
C7A C 0.0331(17) 0.3948(10) 0.1561(18) 0.023(2) Uani 0.0587(10) 1 d D U P A 2
N1A N 0.0007(15) 0.4726(9) 0.1608(16) 0.023(2) Uani 0.0587(10) 1 d D U P A 2
O1A O 0.2160(18) 0.4136(12) 0.2528(17) 0.025(2) Uani 0.0587(10) 1 d D U P A 2
C15A C 0.325(2) 0.384(2) 0.303(2) 0.025(3) Uani 0.0587(10) 1 d D U P A 2
H15D H 0.3680 0.4259 0.3395 0.037 Uiso 0.0587(10) 1 calc R U P A 2
H15E H 0.3773 0.3628 0.2578 0.037 Uiso 0.0587(10) 1 calc R U P A 2
H15F H 0.3055 0.3434 0.3473 0.037 Uiso 0.0587(10) 1 calc R U P A 2
C8A C -0.1086(14) 0.6173(9) 0.1123(15) 0.021(2) Uani 0.0587(10) 1 d D U P A 2
S2A S -0.1822(7) 0.6979(5) 0.0557(6) 0.0210(16) Uani 0.0587(10) 1 d D U P A 2
C9A C -0.0568(14) 0.7545(9) 0.0920(10) 0.021(2) Uani 0.0587(10) 1 d D U P A 2
C10A C -0.040(2) 0.8337(11) 0.075(2) 0.022(3) Uani 0.0587(10) 1 d D U P A 2
H10A H -0.1003 0.8644 0.0406 0.027 Uiso 0.0587(10) 1 calc R U P A 2
C11A C 0.070(2) 0.8635(14) 0.112(2) 0.024(3) Uani 0.0587(10) 1 d D U P A 2
H11A H 0.0853 0.9164 0.1001 0.029 Uiso 0.0587(10) 1 calc R U P A 2
C12A C 0.160(2) 0.8211(12) 0.164(2) 0.024(2) Uani 0.0587(10) 1 d D U P A 2
H12A H 0.2337 0.8451 0.1884 0.028 Uiso 0.0587(10) 1 calc R U P A 2
C13A C 0.1406(18) 0.7432(11) 0.1818(19) 0.024(2) Uani 0.0587(10) 1 d D U P A 2
C14A C 0.0319(16) 0.7095(10) 0.1414(18) 0.022(2) Uani 0.0587(10) 1 d D U P A 2
N2A N 0.0011(14) 0.6318(9) 0.1545(16) 0.0236(19) Uani 0.0587(10) 1 d D U P A 2
O2A O 0.2147(18) 0.6947(12) 0.2362(17) 0.026(2) Uani 0.0587(10) 1 d D U P A 2
C16A C 0.331(3) 0.721(2) 0.280(3) 0.027(2) Uani 0.0587(10) 1 d D U P A 2
H16D H 0.3716 0.6790 0.3164 0.040 Uiso 0.0587(10) 1 calc R U P A 2
H16E H 0.3187 0.7644 0.3227 0.040 Uiso 0.0587(10) 1 calc R U P A 2
H16F H 0.3801 0.7381 0.2304 0.040 Uiso 0.0587(10) 1 calc R U P A 2
Al2A Al -0.3596(9) 0.5510(6) 0.1115(8) 0.0216(18) Uani 0.0587(10) 1 d D U P A 2
C3MA C -0.397(3) 0.4573(14) 0.180(2) 0.026(3) Uani 0.0587(10) 1 d D U P A 2
H3MD H -0.3660 0.4624 0.2473 0.038 Uiso 0.0587(10) 1 calc R U P A 2
H3ME H -0.3591 0.4128 0.1525 0.038 Uiso 0.0587(10) 1 calc R U P A 2
H3MF H -0.4847 0.4499 0.1749 0.038 Uiso 0.0587(10) 1 calc R U P A 2
C4MA C -0.417(4) 0.548(2) -0.0231(15) 0.022(4) Uani 0.0587(10) 1 d D U P A 2
H4MD H -0.3958 0.5958 -0.0535 0.033 Uiso 0.0587(10) 1 calc R U P A 2
H4ME H -0.5050 0.5412 -0.0306 0.033 Uiso 0.0587(10) 1 calc R U P A 2
H4MF H -0.3794 0.5041 -0.0531 0.033 Uiso 0.0587(10) 1 calc R U P A 2
C5MA C -0.397(3) 0.6471(13) 0.175(2) 0.024(3) Uani 0.0587(10) 1 d D U P A 2
H5MD H -0.3658 0.6445 0.2423 0.036 Uiso 0.0587(10) 1 calc R U P A 2
H5ME H -0.4852 0.6542 0.1697 0.036 Uiso 0.0587(10) 1 calc R U P A 2
H5MF H -0.3603 0.6905 0.1445 0.036 Uiso 0.0587(10) 1 calc R U P A 2
C1T C 0.5079(6) 0.5456(4) 0.0127(4) 0.0419(12) Uani 0.417(3) 1 d D U P B -1
C2T C 0.4172(13) 0.4977(6) 0.0405(13) 0.0403(15) Uani 0.417(3) 1 d D U P B -1
H2T H 0.3529 0.5181 0.0721 0.048 Uiso 0.417(3) 1 calc R U P B -1
C3T C 0.4232(7) 0.4180(4) 0.0204(5) 0.0463(14) Uani 0.417(3) 1 d D U P B -1
H3T H 0.3630 0.3844 0.0399 0.056 Uiso 0.417(3) 1 calc R U P B -1
C4T C 0.5160(8) 0.3876(6) -0.0274(7) 0.0529(17) Uani 0.417(3) 1 d D U P B -1
H4T H 0.5215 0.3337 -0.0386 0.063 Uiso 0.417(3) 1 calc R U P B -1
C5T C 0.5975(7) 0.4370(4) -0.0573(5) 0.0535(14) Uani 0.417(3) 1 d D U P B -1
H5T H 0.6589 0.4177 -0.0929 0.064 Uiso 0.417(3) 1 calc R U P B -1
C6T C 0.5942(13) 0.5144(6) -0.0379(13) 0.0457(16) Uani 0.417(3) 1 d D U P B -1
H6T H 0.6535 0.5472 -0.0603 0.055 Uiso 0.417(3) 1 calc R U P B -1
C7T C 0.5118(9) 0.6301(6) 0.0393(9) 0.059(2) Uani 0.417(3) 1 d D U P B -1
H7TA H 0.5324 0.6607 -0.0150 0.088 Uiso 0.417(3) 1 calc R U P B -1
H7TB H 0.5729 0.6382 0.0935 0.088 Uiso 0.417(3) 1 calc R U P B -1
H7TC H 0.4326 0.6461 0.0567 0.088 Uiso 0.417(3) 1 calc R U P B -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
Al1 C1M 1.960(2) . ?
Al1 C2M 1.967(2) . ?
Al1 N1 1.9948(18) . ?
Al1 N2 1.9957(19) . ?
N1' C8 1.365(3) . ?
N1' C1 1.366(3) . ?
N1' Al2 2.0660(19) . ?
C1 N1 1.334(3) . ?
C1 S1 1.747(2) . ?
S1 C2 1.736(2) . ?
C2 C7 1.389(3) . ?
C2 C3 1.404(3) . ?
C3 C4 1.380(3) . ?
C4 C5 1.401(3) . ?
C5 C6 1.388(3) . ?
C6 O1 1.360(3) . ?
C6 C7 1.403(3) . ?
C7 N1 1.408(3) . ?
O1 C15 1.436(3) . ?
C8 N2 1.328(3) . ?
C8 S2 1.750(2) . ?
S2 C9 1.739(3) . ?
C9 C14 1.389(3) . ?
C9 C10 1.399(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.397(3) . ?
C12 C13 1.385(3) . ?
C13 O2 1.359(3) . ?
C13 C14 1.407(3) . ?
C14 N2 1.408(3) . ?
O2 C16 1.437(3) . ?
Al2 C4M 1.956(3) . ?
Al2 C5M 1.963(3) . ?
Al2 C3M 1.967(3) . ?
Al1A C1MA 1.968(15) . ?
Al1A C2MA 1.969(15) . ?
Al1A N2A 1.991(13) . ?
Al1A N1A 2.002(13) . ?
N1'A C1A 1.362(14) . ?
N1'A C8A 1.367(14) . ?
N1'A Al2A 2.074(16) . ?
C1A N1A 1.323(14) . ?
C1A S1A 1.746(14) . ?
S1A C2A 1.742(15) . ?
C2A C7A 1.389(15) . ?
C2A C3A 1.407(15) . ?
C3A C4A 1.383(16) . ?
C4A C5A 1.402(16) . ?
C5A C6A 1.390(16) . ?
C6A O1A 1.357(15) . ?
C6A C7A 1.409(15) . ?
C7A N1A 1.400(14) . ?
O1A C15A 1.442(16) . ?
C8A N2A 1.326(14) . ?
C8A S2A 1.767(14) . ?
S2A C9A 1.740(14) . ?
C9A C14A 1.388(15) . ?
C9A C10A 1.409(15) . ?
C10A C11A 1.379(16) . ?
C11A C12A 1.396(16) . ?
C12A C13A 1.393(16) . ?
C13A O2A 1.359(15) . ?
C13A C14A 1.410(15) . ?
C14A N2A 1.408(14) . ?
O2A C16A 1.447(17) . ?
Al2A C4MA 1.943(18) . ?
Al2A C3MA 1.957(15) . ?
Al2A C5MA 1.958(15) . ?
C1T C6T 1.368(11) . ?
C1T C2T 1.395(10) . ?
C1T C7T 1.511(12) . ?
C2T C3T 1.414(10) . ?
C3T C4T 1.395(11) . ?
C4T C5T 1.348(10) . ?
C5T C6T 1.370(11) . ?

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
C1M Al1 C2M 129.57(11) . . ?
C1M Al1 N1 109.22(9) . . ?
C2M Al1 N1 107.42(9) . . ?
C1M Al1 N2 108.64(9) . . ?
C2M Al1 N2 106.23(9) . . ?
N1 Al1 N2 87.75(8) . . ?
C8 N1' C1 118.44(18) . . ?
C8 N1' Al2 120.40(14) . . ?
C1 N1' Al2 120.34(14) . . ?
N1 C1 N1' 128.17(19) . . ?
N1 C1 S1 114.35(16) . . ?
N1' C1 S1 117.41(16) . . ?
C2 S1 C1 90.42(10) . . ?
C7 C2 C3 121.7(2) . . ?
C7 C2 S1 109.26(16) . . ?
C3 C2 S1 128.97(18) . . ?
C4 C3 C2 117.1(2) . . ?
C3 C4 C5 122.1(2) . . ?
C6 C5 C4 120.2(2) . . ?
O1 C6 C5 126.4(2) . . ?
O1 C6 C7 115.03(18) . . ?
C5 C6 C7 118.6(2) . . ?
C2 C7 C6 120.1(2) . . ?
C2 C7 N1 115.66(19) . . ?
C6 C7 N1 124.13(19) . . ?
C1 N1 C7 110.26(17) . . ?
C1 N1 Al1 126.56(14) . . ?
C7 N1 Al1 122.75(14) . . ?
C6 O1 C15 117.81(17) . . ?
N2 C8 N1' 128.03(19) . . ?
N2 C8 S2 114.53(16) . . ?
N1' C8 S2 117.36(15) . . ?
C9 S2 C8 90.15(11) . . ?
C14 C9 C10 122.1(2) . . ?
C14 C9 S2 109.35(17) . . ?
C10 C9 S2 128.43(19) . . ?
C11 C10 C9 117.0(2) . . ?
C10 C11 C12 122.2(2) . . ?
C13 C12 C11 120.1(2) . . ?
O2 C13 C12 126.4(2) . . ?
O2 C13 C14 114.58(19) . . ?
C12 C13 C14 119.0(2) . . ?
C9 C14 C13 119.5(2) . . ?
C9 C14 N2 115.53(19) . . ?
C13 C14 N2 124.82(19) . . ?
C8 N2 C14 110.39(17) . . ?
C8 N2 Al1 126.95(15) . . ?
C14 N2 Al1 122.35(14) . . ?
C13 O2 C16 118.16(18) . . ?
C4M Al2 C5M 115.58(18) . . ?
C4M Al2 C3M 106.65(17) . . ?
C5M Al2 C3M 118.07(16) . . ?
C4M Al2 N1' 105.83(11) . . ?
C5M Al2 N1' 104.90(11) . . ?
C3M Al2 N1' 104.57(11) . . ?
C1MA Al1A C2MA 131.5(14) . . ?
C1MA Al1A N2A 107.0(12) . . ?
C2MA Al1A N2A 106.6(11) . . ?
C1MA Al1A N1A 108.8(12) . . ?
C2MA Al1A N1A 106.8(11) . . ?
N2A Al1A N1A 87.4(8) . . ?
C1A N1'A C8A 116.0(14) . . ?
C1A N1'A Al2A 121.2(12) . . ?
C8A N1'A Al2A 121.5(12) . . ?
N1A C1A N1'A 129.1(14) . . ?
N1A C1A S1A 114.6(10) . . ?
N1'A C1A S1A 116.3(12) . . ?
C2A S1A C1A 90.1(8) . . ?
C7A C2A C3A 122.8(14) . . ?
C7A C2A S1A 109.0(12) . . ?
C3A C2A S1A 128.2(14) . . ?
C4A C3A C2A 116.0(17) . . ?
C3A C4A C5A 122.0(18) . . ?
C6A C5A C4A 121.6(18) . . ?
O1A C6A C5A 125.8(17) . . ?
O1A C6A C7A 116.6(16) . . ?
C5A C6A C7A 117.1(15) . . ?
C2A C7A N1A 115.8(13) . . ?
C2A C7A C6A 120.4(13) . . ?
N1A C7A C6A 123.8(14) . . ?
C1A N1A C7A 110.5(12) . . ?
C1A N1A Al1A 126.9(11) . . ?
C7A N1A Al1A 122.1(11) . . ?
C6A O1A C15A 118.8(19) . . ?
N2A C8A N1'A 130.3(14) . . ?
N2A C8A S2A 114.6(10) . . ?
N1'A C8A S2A 115.2(12) . . ?
C9A S2A C8A 89.6(8) . . ?
C14A C9A C10A 122.2(14) . . ?
C14A C9A S2A 109.8(11) . . ?
C10A C9A S2A 128.0(14) . . ?
C11A C10A C9A 115.4(18) . . ?
C10A C11A C12A 124.4(19) . . ?
C13A C12A C11A 119.2(18) . . ?
O2A C13A C12A 127.0(16) . . ?
O2A C13A C14A 114.7(15) . . ?
C12A C13A C14A 118.2(15) . . ?
C9A C14A N2A 115.7(12) . . ?
C9A C14A C13A 120.4(13) . . ?
N2A C14A C13A 123.6(14) . . ?
C8A N2A C14A 110.3(12) . . ?
C8A N2A Al1A 126.0(11) . . ?
C14A N2A Al1A 123.1(11) . . ?
C13A O2A C16A 121(2) . . ?
C4MA Al2A C3MA 113.2(13) . . ?
C4MA Al2A C5MA 114.1(13) . . ?
C3MA Al2A C5MA 114.4(14) . . ?
C4MA Al2A N1'A 101.4(18) . . ?
C3MA Al2A N1'A 106.0(13) . . ?
C5MA Al2A N1'A 106.3(13) . . ?
C6T C1T C2T 118.7(8) . . ?
C6T C1T C7T 120.7(8) . . ?
C2T C1T C7T 120.7(8) . . ?
C1T C2T C3T 118.3(9) . . ?
C4T C3T C2T 121.3(9) . . ?
C5T C4T C3T 118.0(8) . . ?
C4T C5T C6T 121.8(9) . . ?
C1T C6T C5T 121.8(9) . . ?

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
C8 N1' C1 N1 22.5(3) . . . . ?
Al2 N1' C1 N1 -147.15(19) . . . . ?
C8 N1' C1 S1 -154.16(16) . . . . ?
Al2 N1' C1 S1 36.1(2) . . . . ?
N1 C1 S1 C2 1.19(17) . . . . ?
N1' C1 S1 C2 178.35(18) . . . . ?
C1 S1 C2 C7 -0.01(16) . . . . ?
C1 S1 C2 C3 178.2(2) . . . . ?
C7 C2 C3 C4 0.5(3) . . . . ?
S1 C2 C3 C4 -177.54(18) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 O1 176.9(2) . . . . ?
C4 C5 C6 C7 -2.1(3) . . . . ?
C3 C2 C7 C6 -2.4(3) . . . . ?
S1 C2 C7 C6 175.93(16) . . . . ?
C3 C2 C7 N1 -179.5(2) . . . . ?
S1 C2 C7 N1 -1.1(2) . . . . ?
O1 C6 C7 C2 -175.91(19) . . . . ?
C5 C6 C7 C2 3.2(3) . . . . ?
O1 C6 C7 N1 0.9(3) . . . . ?
C5 C6 C7 N1 180.00(19) . . . . ?
N1' C1 N1 C7 -178.8(2) . . . . ?
S1 C1 N1 C7 -2.0(2) . . . . ?
N1' C1 N1 Al1 -6.2(3) . . . . ?
S1 C1 N1 Al1 170.62(10) . . . . ?
C2 C7 N1 C1 2.0(3) . . . . ?
C6 C7 N1 C1 -174.9(2) . . . . ?
C2 C7 N1 Al1 -170.93(15) . . . . ?
C6 C7 N1 Al1 12.2(3) . . . . ?
C5 C6 O1 C15 3.9(3) . . . . ?
C7 C6 O1 C15 -177.10(19) . . . . ?
C1 N1' C8 N2 -22.0(3) . . . . ?
Al2 N1' C8 N2 147.71(18) . . . . ?
C1 N1' C8 S2 154.59(16) . . . . ?
Al2 N1' C8 S2 -35.7(2) . . . . ?
N2 C8 S2 C9 -1.45(17) . . . . ?
N1' C8 S2 C9 -178.47(17) . . . . ?
C8 S2 C9 C14 0.18(17) . . . . ?
C8 S2 C9 C10 -176.9(2) . . . . ?
C14 C9 C10 C11 0.5(3) . . . . ?
S2 C9 C10 C11 177.18(18) . . . . ?
C9 C10 C11 C12 -2.0(3) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C11 C12 C13 O2 -176.2(2) . . . . ?
C11 C12 C13 C14 1.9(4) . . . . ?
C10 C9 C14 C13 2.2(3) . . . . ?
S2 C9 C14 C13 -175.09(17) . . . . ?
C10 C9 C14 N2 178.3(2) . . . . ?
S2 C9 C14 N2 1.0(2) . . . . ?
O2 C13 C14 C9 175.0(2) . . . . ?
C12 C13 C14 C9 -3.3(3) . . . . ?
O2 C13 C14 N2 -0.7(3) . . . . ?
C12 C13 C14 N2 -179.1(2) . . . . ?
N1' C8 N2 C14 178.9(2) . . . . ?
S2 C8 N2 C14 2.2(2) . . . . ?
N1' C8 N2 Al1 5.1(3) . . . . ?
S2 C8 N2 Al1 -171.50(10) . . . . ?
C9 C14 N2 C8 -2.1(3) . . . . ?
C13 C14 N2 C8 173.8(2) . . . . ?
C9 C14 N2 Al1 171.96(15) . . . . ?
C13 C14 N2 Al1 -12.1(3) . . . . ?
C12 C13 O2 C16 -0.2(4) . . . . ?
C14 C13 O2 C16 -178.4(2) . . . . ?
C8A N1'A C1A N1A 23(4) . . . . ?
Al2A N1'A C1A N1A -144.0(18) . . . . ?
C8A N1'A C1A S1A -156(2) . . . . ?
Al2A N1'A C1A S1A 37(3) . . . . ?
N1A C1A S1A C2A 1.1(13) . . . . ?
N1'A C1A S1A C2A -179.4(19) . . . . ?
C1A S1A C2A C7A -0.9(12) . . . . ?
C1A S1A C2A C3A -178.4(14) . . . . ?
C7A C2A C3A C4A 4(3) . . . . ?
S1A C2A C3A C4A -178.7(15) . . . . ?
C2A C3A C4A C5A -2(4) . . . . ?
C3A C4A C5A C6A -1(4) . . . . ?
C4A C5A C6A O1A 174(3) . . . . ?
C4A C5A C6A C7A 2(4) . . . . ?
C3A C2A C7A N1A 178.3(19) . . . . ?
S1A C2A C7A N1A 1(2) . . . . ?
C3A C2A C7A C6A -4(3) . . . . ?
S1A C2A C7A C6A 179(2) . . . . ?
O1A C6A C7A C2A -172(3) . . . . ?
C5A C6A C7A C2A 0(4) . . . . ?
O1A C6A C7A N1A 6(4) . . . . ?
C5A C6A C7A N1A 178(3) . . . . ?
N1'A C1A N1A C7A 180(2) . . . . ?
S1A C1A N1A C7A -1(2) . . . . ?
N1'A C1A N1A Al1A -8(3) . . . . ?
S1A C1A N1A Al1A 171.5(15) . . . . ?
C2A C7A N1A C1A 0(3) . . . . ?
C6A C7A N1A C1A -178(2) . . . . ?
C2A C7A N1A Al1A -172.7(16) . . . . ?
C6A C7A N1A Al1A 9(4) . . . . ?
C5A C6A O1A C15A 3(5) . . . . ?
C7A C6A O1A C15A 175(3) . . . . ?
C1A N1'A C8A N2A -24(4) . . . . ?
Al2A N1'A C8A N2A 143.3(19) . . . . ?
C1A N1'A C8A S2A 157.2(19) . . . . ?
Al2A N1'A C8A S2A -36(3) . . . . ?
N2A C8A S2A C9A -0.2(13) . . . . ?
N1'A C8A S2A C9A 179(2) . . . . ?
C8A S2A C9A C14A 1.4(12) . . . . ?
C8A S2A C9A C10A -179.8(15) . . . . ?
C14A C9A C10A C11A -1(3) . . . . ?
S2A C9A C10A C11A -179.3(17) . . . . ?
C9A C10A C11A C12A -2(4) . . . . ?
C10A C11A C12A C13A 1(4) . . . . ?
C11A C12A C13A O2A -176(3) . . . . ?
C11A C12A C13A C14A 3(4) . . . . ?
C10A C9A C14A N2A 179(2) . . . . ?
S2A C9A C14A N2A -2(2) . . . . ?
C10A C9A C14A C13A 4(3) . . . . ?
S2A C9A C14A C13A -177.2(19) . . . . ?
O2A C13A C14A C9A 174(2) . . . . ?
C12A C13A C14A C9A -5(4) . . . . ?
O2A C13A C14A N2A -1(4) . . . . ?
C12A C13A C14A N2A -179(2) . . . . ?
N1'A C8A N2A C14A -180(3) . . . . ?
S2A C8A N2A C14A -1(2) . . . . ?
N1'A C8A N2A Al1A 9(3) . . . . ?
S2A C8A N2A Al1A -172.5(15) . . . . ?
C9A C14A N2A C8A 2(3) . . . . ?
C13A C14A N2A C8A 177(2) . . . . ?
C9A C14A N2A Al1A 174.0(16) . . . . ?
C13A C14A N2A Al1A -11(3) . . . . ?
C12A C13A O2A C16A -3(5) . . . . ?
C14A C13A O2A C16A 178(3) . . . . ?
C6T C1T C2T C3T 4(3) . . . . ?
C7T C1T C2T C3T -174.9(10) . . . . ?
C1T C2T C3T C4T -1(2) . . . . ?
C2T C3T C4T C5T -2.5(15) . . . . ?
C3T C4T C5T C6T 3.1(16) . . . . ?
C2T C1T C6T C5T -4(3) . . . . ?
C7T C1T C6T C5T 175.4(12) . . . . ?
C4T C5T C6T C1T 0(2) . . . . ?

_refine_diff_density_max         0.730
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_compound9
_database_code_depnum_ccdc_archive 'CCDC 1042661'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '[Lil{(4-Me-NCSC6H3)2N}]4'
_chemical_name_common            (mbthNLi)4
_chemical_melting_point          ?
_chemical_formula_moiety         'C17.75 H14 Li N3 S2'
_chemical_formula_sum            'C17.75 H14 Li N3 S2'
_chemical_formula_weight         340.38

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'
Li Li -0.0003 0.0001 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.094(2)
_cell_length_b                   16.125(3)
_cell_length_c                   16.706(3)
_cell_angle_alpha                71.00(3)
_cell_angle_beta                 73.41(3)
_cell_angle_gamma                69.20(2)
_cell_volume                     3293.3(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3641
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      21.68

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.325
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   SADABS-2014/3

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38560
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.314
_diffrn_reflns_theta_max         23.289
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.795
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.795
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.795
_reflns_number_total             9464
_reflns_number_gt                5740
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  ?

_refine_special_details          'disordered toluene molecule'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+2.2084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9464
_refine_ls_number_parameters     930
_refine_ls_number_restraints     345
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1491
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.000
_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
C1 C 0.5526(4) 0.4767(3) 0.3609(3) 0.0336(12) Uani 1 1 d . . . . .
N1' N 0.6541(3) 0.4422(3) 0.3317(2) 0.0331(10) Uani 1 1 d . . . . .
S1 S 0.48848(10) 0.58419(9) 0.38553(8) 0.0405(4) Uani 1 1 d . . . . .
Li1 Li 0.6113(7) 0.3152(6) 0.3510(6) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.3710(4) 0.5574(3) 0.4152(3) 0.0319(12) Uani 1 1 d . . . . .
N1 N 0.4904(3) 0.4264(3) 0.3731(2) 0.0353(10) Uani 1 1 d . . . . .
S2 S 0.71492(11) 0.58013(9) 0.35373(9) 0.0425(4) Uani 1 1 d . . . . .
Li2 Li 0.7811(7) 0.3711(6) 0.2382(6) 0.050(2) Uani 1 1 d . . . . .
C3 C 0.2742(4) 0.6098(3) 0.4478(3) 0.0408(14) Uani 1 1 d . . . . .
H3 H 0.2650 0.6674 0.4573 0.049 Uiso 1 1 calc R U . . .
N2 N 0.8243(3) 0.4396(3) 0.2913(3) 0.0438(11) Uani 1 1 d . . . . .
Li3 Li 0.7955(7) 0.2921(6) 0.1133(5) 0.045(2) Uani 1 1 d . . . . .
C4 C 0.1921(4) 0.5750(4) 0.4657(3) 0.0463(15) Uani 1 1 d . . . . .
H4 H 0.1248 0.6090 0.4880 0.056 Uiso 1 1 calc R U . . .
Li4 Li 0.7283(6) 0.1642(5) 0.2791(6) 0.040(2) Uani 1 1 d . . . . .
C5 C 0.2063(4) 0.4903(4) 0.4515(3) 0.0385(13) Uani 1 1 d . . . . .
H5 H 0.1482 0.4685 0.4631 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3033(4) 0.4377(4) 0.4209(3) 0.0375(13) Uani 1 1 d . . . . .
C7 C 0.3873(4) 0.4718(3) 0.4027(3) 0.0325(12) Uani 1 1 d . . . . .
C15 C 0.3168(4) 0.3439(4) 0.4102(4) 0.0567(17) Uani 1 1 d . . . . .
H15A H 0.3568 0.3387 0.3526 0.085 Uiso 1 1 calc R U . . .
H15B H 0.2487 0.3362 0.4172 0.085 Uiso 1 1 calc R U . . .
H15C H 0.3535 0.2963 0.4540 0.085 Uiso 1 1 calc R U . . .
C8 C 0.7281(4) 0.4803(3) 0.3246(3) 0.0361(13) Uani 1 1 d . . . . .
C9 C 0.8487(4) 0.5618(3) 0.3216(3) 0.0397(13) Uani 1 1 d . . . . .
C10 C 0.9086(5) 0.6113(4) 0.3272(3) 0.0516(15) Uani 1 1 d . . . . .
H10 H 0.8785 0.6646 0.3486 0.062 Uiso 1 1 calc R U . . .
C11 C 1.0154(5) 0.5786(4) 0.2997(4) 0.0578(17) Uani 1 1 d . . . . .
H11 H 1.0589 0.6109 0.3018 0.069 Uiso 1 1 calc R U . . .
C12 C 1.0586(5) 0.5013(4) 0.2699(4) 0.0525(15) Uani 1 1 d . . . . .
H12 H 1.1317 0.4810 0.2534 0.063 Uiso 1 1 calc R U . . .
C13 C 1.0017(4) 0.4517(4) 0.2628(4) 0.0528(16) Uani 1 1 d . . . . .
C14 C 0.8933(4) 0.4831(4) 0.2906(3) 0.0426(14) Uani 1 1 d . . . . .
C16 C 1.0496(4) 0.3686(4) 0.2298(5) 0.077(2) Uani 1 1 d . . . . .
H16A H 1.0118 0.3712 0.1876 0.115 Uiso 1 1 calc R U . . .
H16B H 1.0470 0.3143 0.2778 0.115 Uiso 1 1 calc R U . . .
H16C H 1.1218 0.3651 0.2020 0.115 Uiso 1 1 calc R U . . .
C1A C 0.9405(3) 0.2061(3) 0.2168(3) 0.0300(12) Uani 1 1 d . . . . .
N1'A N 0.8488(3) 0.2319(3) 0.2705(2) 0.0290(10) Uani 1 1 d . . . . .
S1A S 1.05536(9) 0.12398(9) 0.24666(8) 0.0352(3) Uani 1 1 d . . . . .
C2A C 1.1137(4) 0.1408(3) 0.1382(3) 0.0329(12) Uani 1 1 d . . . . .
N1A N 0.9467(3) 0.2423(3) 0.1328(2) 0.0307(10) Uani 1 1 d . . . . .
S2A S 0.92940(9) 0.14804(9) 0.42205(8) 0.0372(4) Uani 1 1 d . . . . .
C3A C 1.2125(4) 0.0976(3) 0.1026(3) 0.0345(13) Uani 1 1 d . . . . .
H3A H 1.2595 0.0541 0.1379 0.041 Uiso 1 1 calc R U . . .
N2A N 0.7371(3) 0.2133(2) 0.4024(2) 0.0272(9) Uani 1 1 d . . . . .
C4A C 1.2414(4) 0.1200(3) 0.0133(3) 0.0398(14) Uani 1 1 d . . . . .
H4A H 1.3095 0.0919 -0.0134 0.048 Uiso 1 1 calc R U . . .
C5A C 1.1723(4) 0.1824(4) -0.0366(3) 0.0399(14) Uani 1 1 d . . . . .
H5A H 1.1942 0.1958 -0.0975 0.048 Uiso 1 1 calc R U . . .
C6A C 1.0730(4) 0.2266(3) -0.0032(3) 0.0337(13) Uani 1 1 d . . . . .
C7A C 1.0425(3) 0.2058(3) 0.0869(3) 0.0270(11) Uani 1 1 d . . . . .
C15A C 0.9997(4) 0.2955(4) -0.0594(3) 0.0438(14) Uani 1 1 d . . . . .
H15D H 0.9668 0.3505 -0.0374 0.066 Uiso 1 1 calc R U . . .
H15E H 0.9465 0.2693 -0.0590 0.066 Uiso 1 1 calc R U . . .
H15F H 1.0377 0.3117 -0.1185 0.066 Uiso 1 1 calc R U . . .
C8A C 0.8337(3) 0.2017(3) 0.3579(3) 0.0266(11) Uani 1 1 d . . . . .
C9A C 0.8321(4) 0.1410(3) 0.5141(3) 0.0300(12) Uani 1 1 d . . . . .
C10A C 0.8439(4) 0.1021(3) 0.5989(3) 0.0369(13) Uani 1 1 d . . . . .
H10A H 0.9104 0.0759 0.6138 0.044 Uiso 1 1 calc R U . . .
C11A C 0.7559(4) 0.1027(3) 0.6604(3) 0.0371(13) Uani 1 1 d . . . . .
H11A H 0.7613 0.0757 0.7193 0.045 Uiso 1 1 calc R U . . .
C12A C 0.6595(4) 0.1419(3) 0.6388(3) 0.0327(12) Uani 1 1 d . . . . .
H12A H 0.6002 0.1425 0.6837 0.039 Uiso 1 1 calc R U . . .
C13A C 0.6452(4) 0.1803(3) 0.5545(3) 0.0284(12) Uani 1 1 d . . . . .
C14A C 0.7354(4) 0.1793(3) 0.4906(3) 0.0264(11) Uani 1 1 d . . . . .
C16A C 0.5408(4) 0.2188(3) 0.5312(3) 0.0368(13) Uani 1 1 d . . . . .
H16D H 0.5231 0.2858 0.5137 0.055 Uiso 1 1 calc R U . . .
H16E H 0.4895 0.1999 0.5813 0.055 Uiso 1 1 calc R U . . .
H16F H 0.5413 0.1959 0.4834 0.055 Uiso 1 1 calc R U . . .
C1B C 0.6264(4) 0.4103(3) 0.1606(3) 0.0326(12) Uani 1 1 d . . . . .
N1'B N 0.6314(3) 0.3257(3) 0.2127(2) 0.0322(10) Uani 1 1 d . . . . .
S1B S 0.51301(10) 0.49474(9) 0.13168(9) 0.0419(4) Uani 1 1 d . . . . .
C2B C 0.5862(4) 0.5716(3) 0.0754(3) 0.0393(13) Uani 1 1 d . . . . .
N1B N 0.7111(3) 0.4368(3) 0.1299(2) 0.0337(10) Uani 1 1 d . . . . .
S2B S 0.45081(10) 0.31680(9) 0.18164(9) 0.0414(4) Uani 1 1 d . . . . .
C3B C 0.5516(5) 0.6611(4) 0.0317(3) 0.0506(15) Uani 1 1 d . . . . .
H3B H 0.4805 0.6901 0.0292 0.061 Uiso 1 1 calc R U . . .
N2B N 0.5703(3) 0.2033(3) 0.2887(2) 0.0276(9) Uani 1 1 d . . . . .
C4B C 0.6240(5) 0.7061(4) -0.0080(3) 0.0517(15) Uani 1 1 d . . . . .
H4B H 0.6023 0.7683 -0.0391 0.062 Uiso 1 1 calc R U . . .
C5B C 0.7262(5) 0.6667(4) -0.0055(3) 0.0455(14) Uani 1 1 d . . . . .
H5B H 0.7739 0.7009 -0.0366 0.055 Uiso 1 1 calc R U . . .
C6B C 0.7620(4) 0.5773(4) 0.0419(3) 0.0441(14) Uani 1 1 d . . . . .
C7B C 0.6892(4) 0.5281(3) 0.0826(3) 0.0353(13) Uani 1 1 d . . . . .
C15B C 0.8729(4) 0.5325(4) 0.0495(4) 0.0592(17) Uani 1 1 d . . . . .
H15G H 0.8948 0.4708 0.0404 0.089 Uiso 1 1 calc R U . . .
H15H H 0.8811 0.5283 0.1071 0.089 Uiso 1 1 calc R U . . .
H15I H 0.9156 0.5689 0.0059 0.089 Uiso 1 1 calc R U . . .
C8B C 0.5584(4) 0.2829(3) 0.2307(3) 0.0325(12) Uani 1 1 d . . . . .
C9B C 0.4189(4) 0.2175(3) 0.2456(3) 0.0358(13) Uani 1 1 d . . . . .
C10B C 0.3352(4) 0.1877(4) 0.2493(3) 0.0433(14) Uani 1 1 d . . . . .
H10B H 0.2849 0.2236 0.2144 0.052 Uiso 1 1 calc R U . . .
C11B C 0.3281(4) 0.1063(4) 0.3040(3) 0.0401(13) Uani 1 1 d . . . . .
H11B H 0.2714 0.0852 0.3085 0.048 Uiso 1 1 calc R U . . .
C12B C 0.4031(4) 0.0529(4) 0.3542(3) 0.0412(14) Uani 1 1 d . . . . .
H12B H 0.3966 -0.0044 0.3914 0.049 Uiso 1 1 calc R U . . .
C13B C 0.4863(4) 0.0804(3) 0.3516(3) 0.0318(12) Uani 1 1 d . . . . .
C14B C 0.4928(4) 0.1648(3) 0.2976(3) 0.0311(12) Uani 1 1 d . . . . .
C16B C 0.5720(4) 0.0209(3) 0.4006(3) 0.0438(14) Uani 1 1 d . . . . .
H16G H 0.6382 0.0102 0.3600 0.066 Uiso 1 1 calc R U . . .
H16H H 0.5585 -0.0379 0.4326 0.066 Uiso 1 1 calc R U . . .
H16I H 0.5751 0.0518 0.4412 0.066 Uiso 1 1 calc R U . . .
C1C C 0.7743(3) 0.1663(3) 0.0696(3) 0.0314(12) Uani 1 1 d . . . . .
N1'C N 0.7856(3) 0.1407(3) 0.1526(2) 0.0310(10) Uani 1 1 d . . . . .
S1C S 0.77348(11) 0.09275(9) 0.01140(8) 0.0444(4) Uani 1 1 d . . . . .
C2C C 0.7477(4) 0.1875(3) -0.0748(3) 0.0364(13) Uani 1 1 d . . . . .
N1C N 0.7573(3) 0.2530(3) 0.0278(2) 0.0327(10) Uani 1 1 d . . . . .
S2C S 0.92814(10) -0.02831(9) 0.14153(8) 0.0444(4) Uani 1 1 d . . . . .
C3C C 0.7325(4) 0.1909(4) -0.1544(4) 0.0487(15) Uani 1 1 d . . . . .
H3C H 0.7348 0.1371 -0.1675 0.058 Uiso 1 1 calc R U . . .
N2C N 0.8238(3) 0.0326(3) 0.2777(2) 0.0317(10) Uani 1 1 d . . . . .
C4C C 0.7142(4) 0.2735(4) -0.2132(3) 0.0487(15) Uani 1 1 d . . . . .
H4C H 0.7010 0.2773 -0.2672 0.058 Uiso 1 1 calc R U . . .
C5C C 0.7142(4) 0.3509(4) -0.1963(3) 0.0407(14) Uani 1 1 d . . . . .
H5C H 0.7043 0.4067 -0.2399 0.049 Uiso 1 1 calc R U . . .
C6C C 0.7285(4) 0.3499(3) -0.1167(3) 0.0335(12) Uani 1 1 d . . . . .
C7C C 0.7443(4) 0.2665(3) -0.0560(3) 0.0320(12) Uani 1 1 d . . . . .
C15C C 0.7256(4) 0.4346(3) -0.0949(3) 0.0491(15) Uani 1 1 d . . . . .
H15J H 0.7927 0.4265 -0.0824 0.074 Uiso 1 1 calc R U . . .
H15K H 0.6713 0.4446 -0.0442 0.074 Uiso 1 1 calc R U . . .
H15L H 0.7111 0.4877 -0.1439 0.074 Uiso 1 1 calc R U . . .
C8C C 0.8355(4) 0.0561(3) 0.1923(3) 0.0327(12) Uani 1 1 d . . . . .
C9C C 0.9495(4) -0.0979(3) 0.2423(3) 0.0384(13) Uani 1 1 d . . . . .
C10C C 1.0176(4) -0.1840(4) 0.2617(4) 0.0552(16) Uani 1 1 d . . . . .
H10C H 1.0616 -0.2128 0.2175 0.066 Uiso 1 1 calc R U . . .
C11C C 1.0197(5) -0.2266(4) 0.3469(4) 0.0624(18) Uani 1 1 d . . . . .
H11C H 1.0666 -0.2859 0.3617 0.075 Uiso 1 1 calc R U . . .
C12C C 0.9559(4) -0.1862(4) 0.4121(4) 0.0474(15) Uani 1 1 d . . . . .
H12C H 0.9583 -0.2190 0.4705 0.057 Uiso 1 1 calc R U . . .
C13C C 0.8887(4) -0.0991(4) 0.3941(3) 0.0412(14) Uani 1 1 d . . . . .
C14C C 0.8869(3) -0.0539(3) 0.3068(3) 0.0325(12) Uani 1 1 d . . . . .
C16C C 0.8221(4) -0.0564(4) 0.4648(3) 0.0459(14) Uani 1 1 d . . . . .
H16J H 0.7970 0.0101 0.4419 0.069 Uiso 1 1 calc R U . . .
H16K H 0.8621 -0.0695 0.5091 0.069 Uiso 1 1 calc R U . . .
H16L H 0.7631 -0.0814 0.4904 0.069 Uiso 1 1 calc R U . . .
C1T C 0.3828(16) 0.1205(9) 0.7847(16) 0.045(3) Uani 0.66(2) 1 d D U P A 1
C2T C 0.4299(11) 0.0314(8) 0.8239(9) 0.050(3) Uani 0.66(2) 1 d D U P A 1
H2T H 0.4113 -0.0165 0.8166 0.060 Uiso 0.66(2) 1 calc R U P A 1
C3T C 0.5013(11) 0.0094(7) 0.8721(8) 0.045(3) Uani 0.66(2) 1 d D U P A 1
H3T H 0.5342 -0.0527 0.8972 0.054 Uiso 0.66(2) 1 calc R U P A 1
C4T C 0.5260(8) 0.0816(9) 0.8841(7) 0.038(3) Uani 0.66(2) 1 d D U P A 1
H4T H 0.5764 0.0679 0.9176 0.046 Uiso 0.66(2) 1 calc R U P A 1
C5T C 0.4770(10) 0.1733(9) 0.8471(9) 0.042(3) Uani 0.66(2) 1 d D U P A 1
H5T H 0.4936 0.2218 0.8553 0.051 Uiso 0.66(2) 1 calc R U P A 1
C6T C 0.405(2) 0.1911(8) 0.799(2) 0.044(3) Uani 0.66(2) 1 d D U P A 1
H6T H 0.3699 0.2529 0.7753 0.053 Uiso 0.66(2) 1 calc R U P A 1
C7T C 0.3019(15) 0.1427(13) 0.7336(13) 0.063(5) Uani 0.66(2) 1 d D U P A 1
H7TA H 0.3266 0.1712 0.6732 0.095 Uiso 0.66(2) 1 calc R U P A 1
H7TB H 0.2385 0.1853 0.7568 0.095 Uiso 0.66(2) 1 calc R U P A 1
H7TC H 0.2875 0.0864 0.7371 0.095 Uiso 0.66(2) 1 calc R U P A 1
C1' C 0.363(3) 0.1289(15) 0.783(3) 0.043(5) Uani 0.34(2) 1 d D U P A 2
C2' C 0.396(2) 0.0346(14) 0.8103(16) 0.049(5) Uani 0.34(2) 1 d D U P A 2
H2' H 0.3680 -0.0008 0.7927 0.059 Uiso 0.34(2) 1 calc R U P A 2
C3' C 0.468(2) -0.0086(16) 0.8617(14) 0.055(5) Uani 0.34(2) 1 d D U P A 2
H3' H 0.4867 -0.0734 0.8829 0.066 Uiso 0.34(2) 1 calc R U P A 2
C4' C 0.5125(17) 0.044(2) 0.8828(14) 0.050(5) Uani 0.34(2) 1 d D U P A 2
H4' H 0.5628 0.0138 0.9186 0.060 Uiso 0.34(2) 1 calc R U P A 2
C5' C 0.485(2) 0.140(2) 0.852(2) 0.058(6) Uani 0.34(2) 1 d D U P A 2
H5' H 0.5159 0.1752 0.8667 0.069 Uiso 0.34(2) 1 calc R U P A 2
C6' C 0.412(5) 0.1793(18) 0.801(4) 0.049(6) Uani 0.34(2) 1 d D U P A 2
H6' H 0.3952 0.2437 0.7773 0.059 Uiso 0.34(2) 1 calc R U P A 2
C7' C 0.288(3) 0.172(2) 0.723(2) 0.045(7) Uani 0.34(2) 1 d D U P A 2
H7'A H 0.3238 0.1636 0.6651 0.068 Uiso 0.34(2) 1 calc R U P A 2
H7'B H 0.2589 0.2378 0.7198 0.068 Uiso 0.34(2) 1 calc R U P A 2
H7'C H 0.2318 0.1432 0.7436 0.068 Uiso 0.34(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.327(6) . ?
C1 N1' 1.345(6) . ?
C1 S1 1.769(5) . ?
C1 Li1 2.482(10) . ?
N1' C8 1.347(6) . ?
N1' Li1 2.235(10) . ?
N1' Li2 2.251(9) . ?
S1 C2 1.753(5) . ?
Li1 N1 2.039(9) . ?
Li1 N2A 2.112(9) . ?
Li1 N1'B 2.204(9) . ?
Li1 C8B 2.584(10) . ?
Li1 N2B 2.642(10) . ?
C2 C3 1.388(6) . ?
C2 C7 1.392(6) . ?
N1 C7 1.401(6) . ?
S2 C9 1.750(5) . ?
S2 C8 1.763(5) . ?
Li2 N2 1.950(10) . ?
Li2 N1'A 2.056(10) . ?
Li2 N1B 2.096(10) . ?
Li2 C8 2.418(10) . ?
Li2 C1B 2.633(10) . ?
Li2 N1'B 2.643(10) . ?
Li2 Li4 3.484(13) . ?
C3 C4 1.379(7) . ?
N2 C8 1.324(6) . ?
N2 C14 1.382(6) . ?
Li3 N1C 1.999(9) . ?
Li3 N1A 2.074(10) . ?
Li3 N1B 2.280(9) . ?
Li3 N1'C 2.357(10) . ?
Li3 N1'B 2.429(9) . ?
Li3 C1C 2.502(10) . ?
Li3 C1B 2.573(9) . ?
Li3 N1'A 2.712(9) . ?
Li3 C1A 2.745(10) . ?
Li3 Li4 2.998(13) . ?
C4 C5 1.395(7) . ?
Li4 N2B 2.062(9) . ?
Li4 N2C 2.073(9) . ?
Li4 N1'C 2.144(9) . ?
Li4 N1'A 2.274(9) . ?
Li4 C8C 2.439(9) . ?
Li4 N2A 2.483(9) . ?
Li4 N1'B 2.518(9) . ?
Li4 C8A 2.564(9) . ?
Li4 C8B 2.626(9) . ?
C5 C6 1.381(6) . ?
C6 C7 1.395(7) . ?
C6 C15 1.519(7) . ?
C9 C10 1.388(7) . ?
C9 C14 1.398(7) . ?
C10 C11 1.398(8) . ?
C11 C12 1.365(7) . ?
C12 C13 1.366(7) . ?
C13 C14 1.416(7) . ?
C13 C16 1.477(7) . ?
C1A N1A 1.324(6) . ?
C1A N1'A 1.359(5) . ?
C1A S1A 1.769(5) . ?
N1'A C8A 1.358(5) . ?
S1A C2A 1.739(5) . ?
C2A C3A 1.373(6) . ?
C2A C7A 1.414(6) . ?
N1A C7A 1.377(5) . ?
S2A C9A 1.747(5) . ?
S2A C8A 1.763(5) . ?
C3A C4A 1.390(6) . ?
N2A C8A 1.333(5) . ?
N2A C14A 1.391(5) . ?
C4A C5A 1.371(7) . ?
C5A C6A 1.372(6) . ?
C6A C7A 1.402(6) . ?
C6A C15A 1.497(7) . ?
C9A C10A 1.382(6) . ?
C9A C14A 1.394(6) . ?
C10A C11A 1.365(6) . ?
C11A C12A 1.378(7) . ?
C12A C13A 1.382(6) . ?
C13A C14A 1.406(6) . ?
C13A C16A 1.491(6) . ?
C1B N1B 1.319(6) . ?
C1B N1'B 1.347(6) . ?
C1B S1B 1.763(5) . ?
N1'B C8B 1.348(6) . ?
S1B C2B 1.755(5) . ?
C2B C3B 1.368(7) . ?
C2B C7B 1.391(7) . ?
N1B C7B 1.395(6) . ?
S2B C9B 1.740(5) . ?
S2B C8B 1.761(5) . ?
C3B C4B 1.354(7) . ?
N2B C8B 1.320(6) . ?
N2B C14B 1.390(6) . ?
C4B C5B 1.359(7) . ?
C5B C6B 1.389(7) . ?
C6B C7B 1.404(7) . ?
C6B C15B 1.495(7) . ?
C9B C14B 1.403(6) . ?
C9B C10B 1.404(7) . ?
C10B C11B 1.351(7) . ?
C11B C12B 1.396(7) . ?
C12B C13B 1.379(7) . ?
C13B C14B 1.384(6) . ?
C13B C16B 1.510(7) . ?
C1C N1C 1.313(6) . ?
C1C N1'C 1.350(6) . ?
C1C S1C 1.765(5) . ?
N1'C C8C 1.338(6) . ?
S1C C2C 1.736(5) . ?
C2C C3C 1.386(7) . ?
C2C C7C 1.390(6) . ?
N1C C7C 1.400(6) . ?
S2C C9C 1.733(5) . ?
S2C C8C 1.770(5) . ?
C3C C4C 1.361(7) . ?
N2C C8C 1.328(6) . ?
N2C C14C 1.378(6) . ?
C4C C5C 1.366(7) . ?
C5C C6C 1.397(6) . ?
C6C C7C 1.384(6) . ?
C6C C15C 1.508(7) . ?
C9C C10C 1.375(7) . ?
C9C C14C 1.398(6) . ?
C10C C11C 1.369(8) . ?
C11C C12C 1.380(7) . ?
C12C C13C 1.380(7) . ?
C13C C14C 1.404(7) . ?
C13C C16C 1.480(7) . ?
C1T C2T 1.375(10) . ?
C1T C6T 1.392(11) . ?
C1T C7T 1.491(11) . ?
C2T C3T 1.345(11) . ?
C3T C4T 1.412(11) . ?
C4T C5T 1.403(10) . ?
C5T C6T 1.361(10) . ?
C1' C2' 1.380(14) . ?
C1' C6' 1.384(14) . ?
C1' C7' 1.505(15) . ?
C2' C3' 1.361(15) . ?
C3' C4' 1.390(15) . ?
C4' C5' 1.405(15) . ?
C5' C6' 1.366(14) . ?

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 C1 N1' 118.2(4) . . ?
N1 C1 S1 114.1(4) . . ?
N1' C1 S1 127.7(4) . . ?
N1 C1 Li1 55.1(3) . . ?
N1' C1 Li1 63.5(3) . . ?
S1 C1 Li1 167.4(4) . . ?
C1 N1' C8 125.2(4) . . ?
C1 N1' Li1 83.9(4) . . ?
C8 N1' Li1 148.0(4) . . ?
C1 N1' Li2 149.3(4) . . ?
C8 N1' Li2 80.2(4) . . ?
Li1 N1' Li2 77.8(3) . . ?
C2 S1 C1 89.4(2) . . ?
N1 Li1 N2A 143.3(5) . . ?
N1 Li1 N1'B 104.5(4) . . ?
N2A Li1 N1'B 110.6(4) . . ?
N1 Li1 N1' 64.7(3) . . ?
N2A Li1 N1' 101.1(4) . . ?
N1'B Li1 N1' 95.6(4) . . ?
N1 Li1 C1 32.3(2) . . ?
N2A Li1 C1 124.4(4) . . ?
N1'B Li1 C1 104.3(4) . . ?
N1' Li1 C1 32.58(19) . . ?
N1 Li1 C8B 99.8(4) . . ?
N2A Li1 C8B 115.6(4) . . ?
N1'B Li1 C8B 31.43(18) . . ?
N1' Li1 C8B 122.3(4) . . ?
C1 Li1 C8B 116.9(4) . . ?
N1 Li1 N2B 115.1(4) . . ?
N2A Li1 N2B 93.8(3) . . ?
N1'B Li1 N2B 55.2(2) . . ?
N1' Li1 N2B 150.6(4) . . ?
C1 Li1 N2B 141.8(4) . . ?
C8B Li1 N2B 29.22(16) . . ?
C3 C2 C7 122.6(5) . . ?
C3 C2 S1 127.6(4) . . ?
C7 C2 S1 109.8(3) . . ?
C1 N1 C7 111.5(4) . . ?
C1 N1 Li1 92.6(4) . . ?
C7 N1 Li1 154.9(4) . . ?
C9 S2 C8 89.5(3) . . ?
N2 Li2 N1'A 114.3(5) . . ?
N2 Li2 N1B 121.0(5) . . ?
N1'A Li2 N1B 122.1(4) . . ?
N2 Li2 N1' 65.5(3) . . ?
N1'A Li2 N1' 121.4(5) . . ?
N1B Li2 N1' 97.0(4) . . ?
N2 Li2 C8 33.1(2) . . ?
N1'A Li2 C8 129.5(5) . . ?
N1B Li2 C8 106.8(4) . . ?
N1' Li2 C8 33.30(19) . . ?
N2 Li2 C1B 133.9(4) . . ?
N1'A Li2 C1B 110.3(4) . . ?
N1B Li2 C1B 29.72(19) . . ?
N1' Li2 C1B 81.8(3) . . ?
C8 Li2 C1B 105.7(3) . . ?
N2 Li2 N1'B 149.3(4) . . ?
N1'A Li2 N1'B 84.0(3) . . ?
N1B Li2 N1'B 56.8(3) . . ?
N1' Li2 N1'B 84.0(3) . . ?
C8 Li2 N1'B 116.2(4) . . ?
C1B Li2 N1'B 29.58(17) . . ?
N2 Li2 Li4 141.7(5) . . ?
N1'A Li2 Li4 38.6(2) . . ?
N1B Li2 Li4 95.9(4) . . ?
N1' Li2 Li4 102.7(4) . . ?
C8 Li2 Li4 131.1(4) . . ?
C1B Li2 Li4 74.6(3) . . ?
N1'B Li2 Li4 46.0(2) . . ?
C4 C3 C2 117.3(5) . . ?
C8 N2 C14 112.3(4) . . ?
C8 N2 Li2 93.2(4) . . ?
C14 N2 Li2 149.9(4) . . ?
N1C Li3 N1A 119.5(4) . . ?
N1C Li3 N1B 117.5(4) . . ?
N1A Li3 N1B 114.7(4) . . ?
N1C Li3 N1'C 63.1(3) . . ?
N1A Li3 N1'C 89.7(3) . . ?
N1B Li3 N1'C 144.8(4) . . ?
N1C Li3 N1'B 101.4(4) . . ?
N1A Li3 N1'B 131.5(4) . . ?
N1B Li3 N1'B 58.5(2) . . ?
N1'C Li3 N1'B 86.4(3) . . ?
N1C Li3 C1C 31.47(19) . . ?
N1A Li3 C1C 103.3(4) . . ?
N1B Li3 C1C 141.8(4) . . ?
N1'C Li3 C1C 32.10(17) . . ?
N1'B Li3 C1C 98.5(3) . . ?
N1C Li3 C1B 102.1(4) . . ?
N1A Li3 C1B 138.2(4) . . ?
N1B Li3 C1B 30.81(18) . . ?
N1'C Li3 C1B 114.7(4) . . ?
N1'B Li3 C1B 31.08(17) . . ?
C1C Li3 C1B 115.4(4) . . ?
N1C Li3 N1'A 143.0(4) . . ?
N1A Li3 N1'A 55.8(2) . . ?
N1B Li3 N1'A 93.0(3) . . ?
N1'C Li3 N1'A 79.9(3) . . ?
N1'B Li3 N1'A 76.0(3) . . ?
C1C Li3 N1'A 111.6(4) . . ?
C1B Li3 N1'A 93.9(3) . . ?
N1C Li3 C1A 132.4(4) . . ?
N1A Li3 C1A 27.67(18) . . ?
N1B Li3 C1A 110.0(3) . . ?
N1'C Li3 C1A 79.6(3) . . ?
N1'B Li3 C1A 104.7(3) . . ?
C1C Li3 C1A 105.0(3) . . ?
C1B Li3 C1A 120.6(3) . . ?
N1'A Li3 C1A 28.83(15) . . ?
N1C Li3 Li4 101.5(4) . . ?
N1A Li3 Li4 90.9(4) . . ?
N1B Li3 Li4 106.4(3) . . ?
N1'C Li3 Li4 45.3(2) . . ?
N1'B Li3 Li4 54.1(2) . . ?
C1C Li3 Li4 74.8(3) . . ?
C1B Li3 Li4 84.7(3) . . ?
N1'A Li3 Li4 46.6(2) . . ?
C1A Li3 Li4 65.4(3) . . ?
C3 C4 C5 121.0(5) . . ?
N2B Li4 N2C 124.1(4) . . ?
N2B Li4 N1'C 102.6(4) . . ?
N2C Li4 N1'C 66.2(3) . . ?
N2B Li4 N1'A 136.5(4) . . ?
N2C Li4 N1'A 99.3(4) . . ?
N1'C Li4 N1'A 95.3(4) . . ?
N2B Li4 C8C 118.2(4) . . ?
N2C Li4 C8C 32.99(18) . . ?
N1'C Li4 C8C 33.17(18) . . ?
N1'A Li4 C8C 98.2(3) . . ?
N2B Li4 N2A 99.9(3) . . ?
N2C Li4 N2A 111.9(4) . . ?
N1'C Li4 N2A 153.1(4) . . ?
N1'A Li4 N2A 58.0(2) . . ?
C8C Li4 N2A 138.6(4) . . ?
N2B Li4 N1'B 58.7(2) . . ?
N2C Li4 N1'B 155.1(4) . . ?
N1'C Li4 N1'B 88.9(3) . . ?
N1'A Li4 N1'B 82.7(3) . . ?
C8C Li4 N1'B 122.1(4) . . ?
N2A Li4 N1'B 90.4(3) . . ?
N2B Li4 C8A 129.0(4) . . ?
N2C Li4 C8A 96.1(3) . . ?
N1'C Li4 C8A 123.2(4) . . ?
N1'A Li4 C8A 31.90(17) . . ?
C8C Li4 C8A 112.5(3) . . ?
N2A Li4 C8A 30.57(15) . . ?
N1'B Li4 C8A 98.2(3) . . ?
N2B Li4 C8B 29.71(18) . . ?
N2C Li4 C8B 142.1(4) . . ?
N1'C Li4 C8B 90.4(3) . . ?
N1'A Li4 C8B 112.7(4) . . ?
C8C Li4 C8B 118.7(4) . . ?
N2A Li4 C8B 102.4(3) . . ?
N1'B Li4 C8B 30.28(16) . . ?
C8A Li4 C8B 121.8(3) . . ?
N2B Li4 Li3 102.4(4) . . ?
N2C Li4 Li3 108.2(4) . . ?
N1'C Li4 Li3 51.4(3) . . ?
N1'A Li4 Li3 60.0(3) . . ?
C8C Li4 Li3 79.1(3) . . ?
N2A Li4 Li3 109.4(3) . . ?
N1'B Li4 Li3 51.4(2) . . ?
C8A Li4 Li3 91.4(3) . . ?
C8B Li4 Li3 73.7(3) . . ?
N2B Li4 Li2 103.1(3) . . ?
N2C Li4 Li2 132.2(4) . . ?
N1'C Li4 Li2 99.1(3) . . ?
N1'A Li4 Li2 34.3(2) . . ?
C8C Li4 Li2 119.3(4) . . ?
N2A Li4 Li2 61.3(2) . . ?
N1'B Li4 Li2 49.1(2) . . ?
C8A Li4 Li2 52.6(2) . . ?
C8B Li4 Li2 78.5(3) . . ?
Li3 Li4 Li2 48.6(2) . . ?
C6 C5 C4 121.3(5) . . ?
C5 C6 C7 118.4(5) . . ?
C5 C6 C15 120.0(5) . . ?
C7 C6 C15 121.6(4) . . ?
C2 C7 C6 119.4(4) . . ?
C2 C7 N1 115.1(5) . . ?
C6 C7 N1 125.5(5) . . ?
N2 C8 N1' 117.8(4) . . ?
N2 C8 S2 113.7(4) . . ?
N1' C8 S2 128.5(4) . . ?
N2 C8 Li2 53.6(3) . . ?
N1' C8 Li2 66.5(3) . . ?
S2 C8 Li2 159.3(4) . . ?
C10 C9 C14 121.6(5) . . ?
C10 C9 S2 128.9(4) . . ?
C14 C9 S2 109.5(4) . . ?
C9 C10 C11 116.6(5) . . ?
C12 C11 C10 121.6(6) . . ?
C11 C12 C13 123.2(6) . . ?
C12 C13 C14 116.4(5) . . ?
C12 C13 C16 122.5(5) . . ?
C14 C13 C16 121.1(5) . . ?
N2 C14 C9 115.0(5) . . ?
N2 C14 C13 124.4(5) . . ?
C9 C14 C13 120.6(5) . . ?
N1A C1A N1'A 118.7(4) . . ?
N1A C1A S1A 114.6(3) . . ?
N1'A C1A S1A 126.7(4) . . ?
N1A C1A Li3 46.7(3) . . ?
N1'A C1A Li3 74.2(3) . . ?
S1A C1A Li3 154.1(3) . . ?
C8A N1'A C1A 124.1(4) . . ?
C8A N1'A Li2 108.7(4) . . ?
C1A N1'A Li2 112.1(4) . . ?
C8A N1'A Li4 85.9(3) . . ?
C1A N1'A Li4 115.5(3) . . ?
Li2 N1'A Li4 107.0(4) . . ?
C8A N1'A Li3 155.9(3) . . ?
C1A N1'A Li3 76.9(3) . . ?
Li2 N1'A Li3 67.6(3) . . ?
Li4 N1'A Li3 73.3(3) . . ?
C2A S1A C1A 88.9(2) . . ?
C3A C2A C7A 122.1(4) . . ?
C3A C2A S1A 127.7(4) . . ?
C7A C2A S1A 110.1(3) . . ?
C1A N1A C7A 111.7(4) . . ?
C1A N1A Li3 105.7(4) . . ?
C7A N1A Li3 136.3(4) . . ?
C9A S2A C8A 89.4(2) . . ?
C2A C3A C4A 117.6(5) . . ?
C8A N2A C14A 111.1(4) . . ?
C8A N2A Li1 121.6(4) . . ?
C14A N2A Li1 122.8(4) . . ?
C8A N2A Li4 78.1(3) . . ?
C14A N2A Li4 139.3(3) . . ?
Li1 N2A Li4 75.6(3) . . ?
C5A C4A C3A 120.4(4) . . ?
C4A C5A C6A 123.4(5) . . ?
C5A C6A C7A 117.2(5) . . ?
C5A C6A C15A 122.2(4) . . ?
C7A C6A C15A 120.6(4) . . ?
N1A C7A C6A 126.2(4) . . ?
N1A C7A C2A 114.6(4) . . ?
C6A C7A C2A 119.2(4) . . ?
N2A C8A N1'A 118.5(4) . . ?
N2A C8A S2A 114.3(3) . . ?
N1'A C8A S2A 127.1(3) . . ?
N2A C8A Li4 71.3(3) . . ?
N1'A C8A Li4 62.2(3) . . ?
S2A C8A Li4 141.2(3) . . ?
C10A C9A C14A 122.5(4) . . ?
C10A C9A S2A 127.6(4) . . ?
C14A C9A S2A 109.9(3) . . ?
C11A C10A C9A 117.2(5) . . ?
C10A C11A C12A 121.3(5) . . ?
C11A C12A C13A 122.9(4) . . ?
C12A C13A C14A 116.3(4) . . ?
C12A C13A C16A 122.6(4) . . ?
C14A C13A C16A 121.1(4) . . ?
N2A C14A C9A 115.3(4) . . ?
N2A C14A C13A 124.8(4) . . ?
C9A C14A C13A 119.9(4) . . ?
N1B C1B N1'B 119.6(4) . . ?
N1B C1B S1B 114.6(4) . . ?
N1'B C1B S1B 125.8(4) . . ?
N1B C1B Li3 62.3(3) . . ?
N1'B C1B Li3 68.6(3) . . ?
S1B C1B Li3 147.1(3) . . ?
N1B C1B Li2 52.0(3) . . ?
N1'B C1B Li2 75.6(3) . . ?
S1B C1B Li2 144.4(3) . . ?
Li3 C1B Li2 62.6(3) . . ?
C1B N1'B C8B 124.7(4) . . ?
C1B N1'B Li1 115.0(4) . . ?
C8B N1'B Li1 90.1(4) . . ?
C1B N1'B Li3 80.3(3) . . ?
C8B N1'B Li3 124.8(3) . . ?
Li1 N1'B Li3 125.9(4) . . ?
C1B N1'B Li4 152.8(4) . . ?
C8B N1'B Li4 79.3(3) . . ?
Li1 N1'B Li4 73.3(3) . . ?
Li3 N1'B Li4 74.6(3) . . ?
C1B N1'B Li2 74.8(3) . . ?
C8B N1'B Li2 157.8(4) . . ?
Li1 N1'B Li2 70.4(3) . . ?
Li3 N1'B Li2 64.3(3) . . ?
Li4 N1'B Li2 84.9(3) . . ?
C2B S1B C1B 89.3(3) . . ?
C3B C2B C7B 123.1(5) . . ?
C3B C2B S1B 127.6(4) . . ?
C7B C2B S1B 109.3(4) . . ?
C1B N1B C7B 111.1(4) . . ?
C1B N1B Li2 98.3(4) . . ?
C7B N1B Li2 130.6(4) . . ?
C1B N1B Li3 86.9(4) . . ?
C7B N1B Li3 141.3(4) . . ?
Li2 N1B Li3 76.2(3) . . ?
C9B S2B C8B 89.4(2) . . ?
C4B C3B C2B 116.5(6) . . ?
C8B N2B C14B 111.3(4) . . ?
C8B N2B Li4 99.5(4) . . ?
C14B N2B Li4 139.1(4) . . ?
C8B N2B Li1 72.9(3) . . ?
C14B N2B Li1 140.9(3) . . ?
Li4 N2B Li1 72.8(3) . . ?
C3B C4B C5B 123.2(6) . . ?
C4B C5B C6B 121.0(5) . . ?
C5B C6B C7B 117.2(5) . . ?
C5B C6B C15B 122.9(5) . . ?
C7B C6B C15B 119.9(5) . . ?
C2B C7B N1B 115.6(5) . . ?
C2B C7B C6B 118.9(5) . . ?
N1B C7B C6B 125.5(5) . . ?
N2B C8B N1'B 117.5(4) . . ?
N2B C8B S2B 114.6(4) . . ?
N1'B C8B S2B 127.8(4) . . ?
N2B C8B Li1 77.8(3) . . ?
N1'B C8B Li1 58.5(3) . . ?
S2B C8B Li1 139.4(3) . . ?
N2B C8B Li4 50.8(3) . . ?
N1'B C8B Li4 70.5(3) . . ?
S2B C8B Li4 152.5(3) . . ?
Li1 C8B Li4 65.8(3) . . ?
C14B C9B C10B 121.0(5) . . ?
C14B C9B S2B 109.7(4) . . ?
C10B C9B S2B 129.3(4) . . ?
C11B C10B C9B 118.1(5) . . ?
C10B C11B C12B 120.8(5) . . ?
C13B C12B C11B 122.3(5) . . ?
C12B C13B C14B 117.4(5) . . ?
C12B C13B C16B 123.1(5) . . ?
C14B C13B C16B 119.4(5) . . ?
C13B C14B N2B 124.7(4) . . ?
C13B C14B C9B 120.4(5) . . ?
N2B C14B C9B 115.0(4) . . ?
N1C C1C N1'C 119.4(4) . . ?
N1C C1C S1C 115.2(4) . . ?
N1'C C1C S1C 125.3(4) . . ?
N1C C1C Li3 52.6(3) . . ?
N1'C C1C Li3 68.0(3) . . ?
S1C C1C Li3 164.8(3) . . ?
C8C N1'C C1C 124.3(4) . . ?
C8C N1'C Li4 85.6(4) . . ?
C1C N1'C Li4 147.8(4) . . ?
C8C N1'C Li3 139.8(4) . . ?
C1C N1'C Li3 79.9(3) . . ?
Li4 N1'C Li3 83.4(3) . . ?
C2C S1C C1C 88.5(2) . . ?
C3C C2C C7C 120.7(5) . . ?
C3C C2C S1C 128.3(4) . . ?
C7C C2C S1C 111.0(4) . . ?
C1C N1C C7C 111.1(4) . . ?
C1C N1C Li3 95.9(4) . . ?
C7C N1C Li3 150.6(4) . . ?
C9C S2C C8C 89.0(2) . . ?
C4C C3C C2C 118.2(5) . . ?
C8C N2C C14C 111.5(4) . . ?
C8C N2C Li4 88.8(4) . . ?
C14C N2C Li4 158.8(4) . . ?
C3C C4C C5C 121.6(5) . . ?
C4C C5C C6C 121.6(5) . . ?
C7C C6C C5C 116.8(5) . . ?
C7C C6C C15C 120.1(4) . . ?
C5C C6C C15C 123.1(5) . . ?
C6C C7C C2C 121.1(4) . . ?
C6C C7C N1C 124.7(4) . . ?
C2C C7C N1C 114.2(4) . . ?
N2C C8C N1'C 119.4(4) . . ?
N2C C8C S2C 114.1(4) . . ?
N1'C C8C S2C 126.2(4) . . ?
N2C C8C Li4 58.2(3) . . ?
N1'C C8C Li4 61.2(3) . . ?
S2C C8C Li4 170.1(3) . . ?
C10C C9C C14C 121.4(5) . . ?
C10C C9C S2C 128.1(4) . . ?
C14C C9C S2C 110.4(4) . . ?
C11C C10C C9C 117.6(5) . . ?
C10C C11C C12C 122.1(5) . . ?
C13C C12C C11C 121.2(5) . . ?
C12C C13C C14C 117.2(5) . . ?
C12C C13C C16C 120.4(5) . . ?
C14C C13C C16C 122.3(5) . . ?
N2C C14C C9C 115.0(4) . . ?
N2C C14C C13C 124.7(4) . . ?
C9C C14C C13C 120.3(5) . . ?
C2T C1T C6T 118.9(10) . . ?
C2T C1T C7T 121.3(10) . . ?
C6T C1T C7T 119.6(10) . . ?
C3T C2T C1T 122.6(10) . . ?
C2T C3T C4T 117.9(9) . . ?
C5T C4T C3T 120.9(9) . . ?
C6T C5T C4T 118.4(9) . . ?
C5T C6T C1T 121.2(10) . . ?
C2' C1' C6' 118.9(16) . . ?
C2' C1' C7' 118.4(16) . . ?
C6' C1' C7' 121.9(17) . . ?
C3' C2' C1' 121.1(16) . . ?
C2' C3' C4' 118.9(16) . . ?
C3' C4' C5' 121.4(17) . . ?
C6' C5' C4' 117.3(16) . . ?
C5' C6' C1' 122.1(17) . . ?

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
N1 C1 N1' C8 -172.8(4) . . . . ?
S1 C1 N1' C8 7.7(7) . . . . ?
Li1 C1 N1' C8 -165.6(5) . . . . ?
N1 C1 N1' Li1 -7.3(5) . . . . ?
S1 C1 N1' Li1 173.3(4) . . . . ?
N1 C1 N1' Li2 46.1(10) . . . . ?
S1 C1 N1' Li2 -133.4(7) . . . . ?
Li1 C1 N1' Li2 53.4(8) . . . . ?
N1 C1 S1 C2 0.8(4) . . . . ?
N1' C1 S1 C2 -179.7(4) . . . . ?
Li1 C1 S1 C2 -28.5(16) . . . . ?
C1 S1 C2 C3 177.6(4) . . . . ?
C1 S1 C2 C7 -1.5(3) . . . . ?
N1' C1 N1 C7 -179.4(4) . . . . ?
S1 C1 N1 C7 0.2(5) . . . . ?
Li1 C1 N1 C7 172.7(5) . . . . ?
N1' C1 N1 Li1 7.9(5) . . . . ?
S1 C1 N1 Li1 -172.5(3) . . . . ?
C7 C2 C3 C4 -1.8(7) . . . . ?
S1 C2 C3 C4 179.3(4) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 1.5(8) . . . . ?
C4 C5 C6 C7 -1.3(7) . . . . ?
C4 C5 C6 C15 177.1(5) . . . . ?
C3 C2 C7 C6 2.0(7) . . . . ?
S1 C2 C7 C6 -178.9(4) . . . . ?
C3 C2 C7 N1 -177.2(4) . . . . ?
S1 C2 C7 N1 1.9(5) . . . . ?
C5 C6 C7 C2 -0.4(7) . . . . ?
C15 C6 C7 C2 -178.8(4) . . . . ?
C5 C6 C7 N1 178.7(4) . . . . ?
C15 C6 C7 N1 0.3(7) . . . . ?
C1 N1 C7 C2 -1.4(6) . . . . ?
Li1 N1 C7 C2 161.2(8) . . . . ?
C1 N1 C7 C6 179.5(4) . . . . ?
Li1 N1 C7 C6 -17.9(12) . . . . ?
C14 N2 C8 N1' -177.6(4) . . . . ?
Li2 N2 C8 N1' 18.8(5) . . . . ?
C14 N2 C8 S2 2.6(6) . . . . ?
Li2 N2 C8 S2 -161.0(4) . . . . ?
C14 N2 C8 Li2 163.6(6) . . . . ?
C1 N1' C8 N2 -177.4(4) . . . . ?
Li1 N1' C8 N2 30.5(10) . . . . ?
Li2 N1' C8 N2 -16.4(5) . . . . ?
C1 N1' C8 S2 2.3(7) . . . . ?
Li1 N1' C8 S2 -149.7(6) . . . . ?
Li2 N1' C8 S2 163.3(5) . . . . ?
C1 N1' C8 Li2 -161.0(5) . . . . ?
Li1 N1' C8 Li2 46.9(7) . . . . ?
C9 S2 C8 N2 -1.9(4) . . . . ?
C9 S2 C8 N1' 178.3(5) . . . . ?
C9 S2 C8 Li2 -49.7(10) . . . . ?
C8 S2 C9 C10 -176.6(5) . . . . ?
C8 S2 C9 C14 0.6(4) . . . . ?
C14 C9 C10 C11 0.4(8) . . . . ?
S2 C9 C10 C11 177.3(4) . . . . ?
C9 C10 C11 C12 -0.8(8) . . . . ?
C10 C11 C12 C13 1.6(9) . . . . ?
C11 C12 C13 C14 -1.8(9) . . . . ?
C11 C12 C13 C16 179.5(6) . . . . ?
C8 N2 C14 C9 -2.1(6) . . . . ?
Li2 N2 C14 C9 143.7(8) . . . . ?
C8 N2 C14 C13 176.7(5) . . . . ?
Li2 N2 C14 C13 -37.5(12) . . . . ?
C10 C9 C14 N2 178.1(5) . . . . ?
S2 C9 C14 N2 0.7(6) . . . . ?
C10 C9 C14 C13 -0.7(8) . . . . ?
S2 C9 C14 C13 -178.2(4) . . . . ?
C12 C13 C14 N2 -177.3(5) . . . . ?
C16 C13 C14 N2 1.3(9) . . . . ?
C12 C13 C14 C9 1.4(8) . . . . ?
C16 C13 C14 C9 -180.0(5) . . . . ?
N1A C1A N1'A C8A -178.0(4) . . . . ?
S1A C1A N1'A C8A 4.5(7) . . . . ?
Li3 C1A N1'A C8A 167.2(5) . . . . ?
N1A C1A N1'A Li2 -44.1(6) . . . . ?
S1A C1A N1'A Li2 138.4(4) . . . . ?
Li3 C1A N1'A Li2 -58.9(4) . . . . ?
N1A C1A N1'A Li4 78.9(5) . . . . ?
S1A C1A N1'A Li4 -98.7(4) . . . . ?
Li3 C1A N1'A Li4 64.1(4) . . . . ?
N1A C1A N1'A Li3 14.8(4) . . . . ?
S1A C1A N1'A Li3 -162.7(4) . . . . ?
N1A C1A S1A C2A -0.1(4) . . . . ?
N1'A C1A S1A C2A 177.5(4) . . . . ?
Li3 C1A S1A C2A 38.2(7) . . . . ?
C1A S1A C2A C3A -178.9(5) . . . . ?
C1A S1A C2A C7A -0.9(4) . . . . ?
N1'A C1A N1A C7A -176.7(4) . . . . ?
S1A C1A N1A C7A 1.1(5) . . . . ?
Li3 C1A N1A C7A -157.0(5) . . . . ?
N1'A C1A N1A Li3 -19.7(5) . . . . ?
S1A C1A N1A Li3 158.1(3) . . . . ?
C7A C2A C3A C4A 0.0(7) . . . . ?
S1A C2A C3A C4A 177.8(4) . . . . ?
C2A C3A C4A C5A -0.6(7) . . . . ?
C3A C4A C5A C6A 0.6(8) . . . . ?
C4A C5A C6A C7A 0.0(7) . . . . ?
C4A C5A C6A C15A 179.2(5) . . . . ?
C1A N1A C7A C6A 177.4(4) . . . . ?
Li3 N1A C7A C6A 30.4(8) . . . . ?
C1A N1A C7A C2A -1.8(6) . . . . ?
Li3 N1A C7A C2A -148.8(5) . . . . ?
C5A C6A C7A N1A -179.8(4) . . . . ?
C15A C6A C7A N1A 1.1(7) . . . . ?
C5A C6A C7A C2A -0.6(7) . . . . ?
C15A C6A C7A C2A -179.8(4) . . . . ?
C3A C2A C7A N1A 179.9(4) . . . . ?
S1A C2A C7A N1A 1.7(5) . . . . ?
C3A C2A C7A C6A 0.6(7) . . . . ?
S1A C2A C7A C6A -177.5(4) . . . . ?
C14A N2A C8A N1'A -179.5(4) . . . . ?
Li1 N2A C8A N1'A -22.7(6) . . . . ?
Li4 N2A C8A N1'A 42.0(4) . . . . ?
C14A N2A C8A S2A -0.2(5) . . . . ?
Li1 N2A C8A S2A 156.7(4) . . . . ?
Li4 N2A C8A S2A -138.6(3) . . . . ?
C14A N2A C8A Li4 138.5(4) . . . . ?
Li1 N2A C8A Li4 -64.7(4) . . . . ?
C1A N1'A C8A N2A -164.0(4) . . . . ?
Li2 N1'A C8A N2A 60.9(5) . . . . ?
Li4 N1'A C8A N2A -45.7(4) . . . . ?
Li3 N1'A C8A N2A -15.9(10) . . . . ?
C1A N1'A C8A S2A 16.8(7) . . . . ?
Li2 N1'A C8A S2A -118.4(4) . . . . ?
Li4 N1'A C8A S2A 135.0(4) . . . . ?
Li3 N1'A C8A S2A 164.8(6) . . . . ?
C1A N1'A C8A Li4 -118.2(5) . . . . ?
Li2 N1'A C8A Li4 106.6(4) . . . . ?
Li3 N1'A C8A Li4 29.9(8) . . . . ?
C9A S2A C8A N2A 0.2(4) . . . . ?
C9A S2A C8A N1'A 179.5(4) . . . . ?
C9A S2A C8A Li4 -89.9(5) . . . . ?
C8A S2A C9A C10A 178.1(5) . . . . ?
C8A S2A C9A C14A -0.2(3) . . . . ?
C14A C9A C10A C11A -0.4(7) . . . . ?
S2A C9A C10A C11A -178.4(4) . . . . ?
C9A C10A C11A C12A -1.0(7) . . . . ?
C10A C11A C12A C13A 1.8(7) . . . . ?
C11A C12A C13A C14A -1.2(7) . . . . ?
C11A C12A C13A C16A 177.2(4) . . . . ?
C8A N2A C14A C9A 0.0(5) . . . . ?
Li1 N2A C14A C9A -156.5(4) . . . . ?
Li4 N2A C14A C9A 96.3(6) . . . . ?
C8A N2A C14A C13A -179.1(4) . . . . ?
Li1 N2A C14A C13A 24.4(7) . . . . ?
Li4 N2A C14A C13A -82.8(6) . . . . ?
C10A C9A C14A N2A -178.2(4) . . . . ?
S2A C9A C14A N2A 0.1(5) . . . . ?
C10A C9A C14A C13A 1.0(7) . . . . ?
S2A C9A C14A C13A 179.3(3) . . . . ?
C12A C13A C14A N2A 179.0(4) . . . . ?
C16A C13A C14A N2A 0.6(7) . . . . ?
C12A C13A C14A C9A -0.1(6) . . . . ?
C16A C13A C14A C9A -178.6(4) . . . . ?
N1B C1B N1'B C8B -163.0(4) . . . . ?
S1B C1B N1'B C8B 20.1(6) . . . . ?
Li3 C1B N1'B C8B -125.9(5) . . . . ?
Li2 C1B N1'B C8B 168.3(5) . . . . ?
N1B C1B N1'B Li1 88.1(5) . . . . ?
S1B C1B N1'B Li1 -88.8(5) . . . . ?
Li3 C1B N1'B Li1 125.2(4) . . . . ?
Li2 C1B N1'B Li1 59.4(4) . . . . ?
N1B C1B N1'B Li3 -37.1(4) . . . . ?
S1B C1B N1'B Li3 146.0(4) . . . . ?
Li2 C1B N1'B Li3 -65.8(3) . . . . ?
N1B C1B N1'B Li4 -14.4(10) . . . . ?
S1B C1B N1'B Li4 168.7(6) . . . . ?
Li3 C1B N1'B Li4 22.7(8) . . . . ?
Li2 C1B N1'B Li4 -43.1(8) . . . . ?
N1B C1B N1'B Li2 28.7(4) . . . . ?
S1B C1B N1'B Li2 -148.2(4) . . . . ?
Li3 C1B N1'B Li2 65.8(3) . . . . ?
N1B C1B S1B C2B -0.9(4) . . . . ?
N1'B C1B S1B C2B 176.1(4) . . . . ?
Li3 C1B S1B C2B -77.3(7) . . . . ?
Li2 C1B S1B C2B 57.5(6) . . . . ?
C1B S1B C2B C3B -178.8(5) . . . . ?
C1B S1B C2B C7B 0.1(4) . . . . ?
N1'B C1B N1B C7B -175.8(4) . . . . ?
S1B C1B N1B C7B 1.5(5) . . . . ?
Li3 C1B N1B C7B 144.8(4) . . . . ?
Li2 C1B N1B C7B -139.6(5) . . . . ?
N1'B C1B N1B Li2 -36.2(5) . . . . ?
S1B C1B N1B Li2 141.0(3) . . . . ?
Li3 C1B N1B Li2 -75.6(3) . . . . ?
N1'B C1B N1B Li3 39.4(5) . . . . ?
S1B C1B N1B Li3 -143.4(3) . . . . ?
Li2 C1B N1B Li3 75.6(3) . . . . ?
C7B C2B C3B C4B 2.3(8) . . . . ?
S1B C2B C3B C4B -179.0(4) . . . . ?
C2B C3B C4B C5B -0.3(8) . . . . ?
C3B C4B C5B C6B -2.7(8) . . . . ?
C4B C5B C6B C7B 3.6(7) . . . . ?
C4B C5B C6B C15B -177.4(5) . . . . ?
C3B C2B C7B N1B 179.7(4) . . . . ?
S1B C2B C7B N1B 0.7(5) . . . . ?
C3B C2B C7B C6B -1.3(7) . . . . ?
S1B C2B C7B C6B 179.8(4) . . . . ?
C1B N1B C7B C2B -1.4(6) . . . . ?
Li2 N1B C7B C2B -123.7(5) . . . . ?
Li3 N1B C7B C2B 111.6(6) . . . . ?
C1B N1B C7B C6B 179.6(4) . . . . ?
Li2 N1B C7B C6B 57.3(7) . . . . ?
Li3 N1B C7B C6B -67.4(8) . . . . ?
C5B C6B C7B C2B -1.7(7) . . . . ?
C15B C6B C7B C2B 179.3(5) . . . . ?
C5B C6B C7B N1B 177.3(4) . . . . ?
C15B C6B C7B N1B -1.7(7) . . . . ?
C14B N2B C8B N1'B -176.9(4) . . . . ?
Li4 N2B C8B N1'B -24.2(5) . . . . ?
Li1 N2B C8B N1'B 44.4(4) . . . . ?
C14B N2B C8B S2B -0.4(5) . . . . ?
Li4 N2B C8B S2B 152.3(3) . . . . ?
Li1 N2B C8B S2B -139.1(3) . . . . ?
C14B N2B C8B Li1 138.7(4) . . . . ?
Li4 N2B C8B Li1 -68.6(3) . . . . ?
C14B N2B C8B Li4 -152.7(4) . . . . ?
Li1 N2B C8B Li4 68.6(3) . . . . ?
C1B N1'B C8B N2B -174.3(4) . . . . ?
Li1 N1'B C8B N2B -53.3(4) . . . . ?
Li3 N1'B C8B N2B 82.2(5) . . . . ?
Li4 N1'B C8B N2B 19.7(4) . . . . ?
Li2 N1'B C8B N2B -25.5(11) . . . . ?
C1B N1'B C8B S2B 9.7(7) . . . . ?
Li1 N1'B C8B S2B 130.7(4) . . . . ?
Li3 N1'B C8B S2B -93.8(5) . . . . ?
Li4 N1'B C8B S2B -156.3(4) . . . . ?
Li2 N1'B C8B S2B 158.5(7) . . . . ?
C1B N1'B C8B Li1 -121.0(5) . . . . ?
Li3 N1'B C8B Li1 135.5(5) . . . . ?
Li4 N1'B C8B Li1 73.0(3) . . . . ?
Li2 N1'B C8B Li1 27.8(9) . . . . ?
C1B N1'B C8B Li4 166.0(5) . . . . ?
Li1 N1'B C8B Li4 -73.0(3) . . . . ?
Li3 N1'B C8B Li4 62.5(4) . . . . ?
Li2 N1'B C8B Li4 -45.2(9) . . . . ?
C9B S2B C8B N2B 1.1(4) . . . . ?
C9B S2B C8B N1'B 177.2(4) . . . . ?
C9B S2B C8B Li1 -99.1(5) . . . . ?
C9B S2B C8B Li4 52.3(7) . . . . ?
C8B S2B C9B C14B -1.6(3) . . . . ?
C8B S2B C9B C10B 179.0(5) . . . . ?
C14B C9B C10B C11B -0.4(7) . . . . ?
S2B C9B C10B C11B 179.0(4) . . . . ?
C9B C10B C11B C12B -1.2(7) . . . . ?
C10B C11B C12B C13B 0.9(7) . . . . ?
C11B C12B C13B C14B 0.9(7) . . . . ?
C11B C12B C13B C16B -175.7(4) . . . . ?
C12B C13B C14B N2B 178.7(4) . . . . ?
C16B C13B C14B N2B -4.6(7) . . . . ?
C12B C13B C14B C9B -2.5(6) . . . . ?
C16B C13B C14B C9B 174.3(4) . . . . ?
C8B N2B C14B C13B 178.0(4) . . . . ?
Li4 N2B C14B C13B 41.7(8) . . . . ?
Li1 N2B C14B C13B -93.1(7) . . . . ?
C8B N2B C14B C9B -0.9(5) . . . . ?
Li4 N2B C14B C9B -137.2(5) . . . . ?
Li1 N2B C14B C9B 88.0(6) . . . . ?
C10B C9B C14B C13B 2.3(7) . . . . ?
S2B C9B C14B C13B -177.2(3) . . . . ?
C10B C9B C14B N2B -178.7(4) . . . . ?
S2B C9B C14B N2B 1.8(5) . . . . ?
N1C C1C N1'C C8C -156.7(4) . . . . ?
S1C C1C N1'C C8C 26.8(7) . . . . ?
Li3 C1C N1'C C8C -144.8(5) . . . . ?
N1C C1C N1'C Li4 48.0(9) . . . . ?
S1C C1C N1'C Li4 -128.5(6) . . . . ?
Li3 C1C N1'C Li4 59.8(7) . . . . ?
N1C C1C N1'C Li3 -11.9(4) . . . . ?
S1C C1C N1'C Li3 171.7(4) . . . . ?
N1C C1C S1C C2C -0.3(4) . . . . ?
N1'C C1C S1C C2C 176.3(4) . . . . ?
Li3 C1C S1C C2C -34.5(13) . . . . ?
C1C S1C C2C C3C -178.9(5) . . . . ?
C1C S1C C2C C7C 1.6(4) . . . . ?
N1'C C1C N1C C7C -178.0(4) . . . . ?
S1C C1C N1C C7C -1.2(5) . . . . ?
Li3 C1C N1C C7C 168.1(5) . . . . ?
N1'C C1C N1C Li3 13.9(5) . . . . ?
S1C C1C N1C Li3 -169.3(3) . . . . ?
C7C C2C C3C C4C 0.0(8) . . . . ?
S1C C2C C3C C4C -179.4(4) . . . . ?
C2C C3C C4C C5C 2.3(8) . . . . ?
C3C C4C C5C C6C -2.9(8) . . . . ?
C4C C5C C6C C7C 1.0(7) . . . . ?
C4C C5C C6C C15C -178.0(5) . . . . ?
C5C C6C C7C C2C 1.3(7) . . . . ?
C15C C6C C7C C2C -179.6(4) . . . . ?
C5C C6C C7C N1C -178.3(4) . . . . ?
C15C C6C C7C N1C 0.7(7) . . . . ?
C3C C2C C7C C6C -1.9(7) . . . . ?
S1C C2C C7C C6C 177.6(4) . . . . ?
C3C C2C C7C N1C 177.8(4) . . . . ?
S1C C2C C7C N1C -2.7(5) . . . . ?
C1C N1C C7C C6C -177.9(4) . . . . ?
Li3 N1C C7C C6C -22.5(10) . . . . ?
C1C N1C C7C C2C 2.5(6) . . . . ?
Li3 N1C C7C C2C 157.9(7) . . . . ?
C14C N2C C8C N1'C -175.1(4) . . . . ?
Li4 N2C C8C N1'C -1.5(5) . . . . ?
C14C N2C C8C S2C -0.7(5) . . . . ?
Li4 N2C C8C S2C 173.0(4) . . . . ?
C14C N2C C8C Li4 -173.6(5) . . . . ?
C1C N1'C C8C N2C -165.7(4) . . . . ?
Li4 N1'C C8C N2C 1.5(5) . . . . ?
Li3 N1'C C8C N2C 75.8(7) . . . . ?
C1C N1'C C8C S2C 20.6(7) . . . . ?
Li4 N1'C C8C S2C -172.3(4) . . . . ?
Li3 N1'C C8C S2C -97.9(6) . . . . ?
C1C N1'C C8C Li4 -167.1(5) . . . . ?
Li3 N1'C C8C Li4 74.4(5) . . . . ?
C9C S2C C8C N2C 0.5(4) . . . . ?
C9C S2C C8C N1'C 174.5(5) . . . . ?
C8C S2C C9C C10C -179.3(5) . . . . ?
C8C S2C C9C C14C -0.2(4) . . . . ?
C14C C9C C10C C11C 2.0(8) . . . . ?
S2C C9C C10C C11C -179.0(5) . . . . ?
C9C C10C C11C C12C 0.6(9) . . . . ?
C10C C11C C12C C13C -2.0(9) . . . . ?
C11C C12C C13C C14C 0.9(8) . . . . ?
C11C C12C C13C C16C -179.0(5) . . . . ?
C8C N2C C14C C9C 0.5(6) . . . . ?
Li4 N2C C14C C9C -161.6(10) . . . . ?
C8C N2C C14C C13C -177.2(5) . . . . ?
Li4 N2C C14C C13C 20.7(14) . . . . ?
C10C C9C C14C N2C 179.0(5) . . . . ?
S2C C9C C14C N2C -0.1(6) . . . . ?
C10C C9C C14C C13C -3.2(8) . . . . ?
S2C C9C C14C C13C 177.7(4) . . . . ?
C12C C13C C14C N2C 179.2(5) . . . . ?
C16C C13C C14C N2C -1.0(8) . . . . ?
C12C C13C C14C C9C 1.7(7) . . . . ?
C16C C13C C14C C9C -178.5(5) . . . . ?
C6T C1T C2T C3T -4(3) . . . . ?
C7T C1T C2T C3T -178.4(16) . . . . ?
C1T C2T C3T C4T 2(2) . . . . ?
C2T C3T C4T C5T 0.3(14) . . . . ?
C3T C4T C5T C6T 0(2) . . . . ?
C4T C5T C6T C1T -2(4) . . . . ?
C2T C1T C6T C5T 4(5) . . . . ?
C7T C1T C6T C5T 179(2) . . . . ?
C6' C1' C2' C3' 7(6) . . . . ?
C7' C1' C2' C3' 177(3) . . . . ?
C1' C2' C3' C4' -4(4) . . . . ?
C2' C3' C4' C5' 0(3) . . . . ?
C3' C4' C5' C6' 0(5) . . . . ?
C4' C5' C6' C1' 3(9) . . . . ?
C2' C1' C6' C5' -7(9) . . . . ?
C7' C1' C6' C5' -176(5) . . . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_exptl_crystal_preparation       Luminescent
