#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309383.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4309383
loop_
_publ_author_name
'Vojtech Jancik'
'Herbert W. Roesky'
_publ_contact_author_address
;Institut für Anorganische Chemie, 
Georg-August-Universität Göttingen, 
Tammannstrasse 4, D 37077 Göttingen, Germany
;
_publ_contact_author_email       vjancik@centrum.cz
_publ_contact_author_fax         +49-551-393373
_publ_contact_author_name        'Vojtech Jancik'
_publ_contact_author_phone       +49-551-393010
_publ_section_title
;
Unusual Anions [LAl(SH)(S)]- and [LAl(S)2]2- Stabilized by Weakly
Coordinating Imidazolium Cations. Synthesis of LAl(SSiMe2)2O (L =
HC[C(Me)N(Ar)]2, Ar = 2,6-iPr2C6H3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5556
_journal_page_last               5558
_journal_paper_doi               10.1021/ic050693q
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C44 H71 Al N4 O S2'
_chemical_formula_weight         763.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.402(3)
_cell_length_b                   14.274(4)
_cell_length_c                   25.362(3)
_cell_measurement_reflns_used    7146
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.72
_cell_measurement_theta_min      3.49
_cell_volume                     4489.7(17)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_data_collection       'Proteum (v 1.40, Bruker 2002)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.602
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20999
_diffrn_reflns_theta_full        58.91
_diffrn_reflns_theta_max         58.91
_diffrn_reflns_theta_min         3.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  0.7497
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         6314
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0452P)²+0.1133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                5455
_reflns_number_total             6314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050693qsi20050620_094544.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4490(2)
_cod_database_code               4309383
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.34375(6) 0.52327(5) 0.12946(3) 0.02976(18) Uani 1 1 d . . .
S1 S 0.45542(6) 0.63388(5) 0.16543(3) 0.04205(18) Uani 1 1 d . . .
H1 H 0.389(2) 0.692(2) 0.1701(11) 0.058(8) Uiso 1 1 d . . .
N1 N 0.44652(15) 0.42814(14) 0.10721(7) 0.0308(5) Uani 1 1 d . . .
C1 C 0.5684(2) 0.2937(2) 0.12441(11) 0.0426(7) Uani 1 1 d . . .
H1A H 0.5895 0.3048 0.0877 0.064 Uiso 1 1 calc R . .
H1B H 0.5406 0.2297 0.1280 0.064 Uiso 1 1 calc R . .
H1C H 0.6313 0.3016 0.1474 0.064 Uiso 1 1 calc R . .
S2 S 0.23046(5) 0.57525(5) 0.07435(3) 0.03542(17) Uani 1 1 d . . .
N2 N 0.28719(15) 0.45164(14) 0.18730(7) 0.0294(5) Uani 1 1 d . . .
C2 C 0.48231(19) 0.36246(18) 0.14003(10) 0.0340(6) Uani 1 1 d . . .
N3 N -0.03050(17) 0.76130(15) 0.06276(8) 0.0350(5) Uani 1 1 d . . .
C3 C 0.4412(2) 0.35089(19) 0.19149(10) 0.0344(6) Uani 1 1 d . . .
H3A H 0.4772(19) 0.3012(17) 0.2110(9) 0.026(6) Uiso 1 1 d . . .
C4 C 0.3457(2) 0.38617(17) 0.21202(9) 0.0302(6) Uani 1 1 d . . .
C5 C 0.3077(2) 0.3461(2) 0.26381(10) 0.0384(6) Uani 1 1 d . . .
H5A H 0.2929 0.3972 0.2885 0.058 Uiso 1 1 calc R . .
H5B H 0.3638 0.3053 0.2784 0.058 Uiso 1 1 calc R . .
H5C H 0.2417 0.3096 0.2581 0.058 Uiso 1 1 calc R . .
C6 C 0.17704(19) 0.46604(17) 0.20540(9) 0.0287(6) Uani 1 1 d . . .
C7 C 0.1541(2) 0.53379(18) 0.24353(10) 0.0338(6) Uani 1 1 d . . .
C8 C 0.0470(2) 0.5431(2) 0.26017(11) 0.0417(7) Uani 1 1 d . . .
H8A H 0.0295 0.5889 0.2860 0.050 Uiso 1 1 calc R . .
C9 C -0.0337(2) 0.4871(2) 0.23990(11) 0.0435(7) Uani 1 1 d . . .
H9A H -0.1057 0.4940 0.2520 0.052 Uiso 1 1 calc R . .
C10 C -0.0095(2) 0.42163(19) 0.20215(11) 0.0379(6) Uani 1 1 d . . .
H10A H -0.0657 0.3840 0.1880 0.046 Uiso 1 1 calc R . .
C11 C 0.0956(2) 0.40891(18) 0.18399(10) 0.0333(6) Uani 1 1 d . . .
C12 C 0.1173(2) 0.33341(18) 0.14309(10) 0.0366(6) Uani 1 1 d . . .
H12A H 0.1963 0.3335 0.1351 0.044 Uiso 1 1 calc R . .
C13 C 0.0875(3) 0.2365(2) 0.16505(12) 0.0487(7) Uani 1 1 d . . .
H13A H 0.1235 0.2271 0.1990 0.073 Uiso 1 1 calc R . .
H13B H 0.1107 0.1880 0.1402 0.073 Uiso 1 1 calc R . .
H13C H 0.0092 0.2328 0.1699 0.073 Uiso 1 1 calc R . .
C14 C 0.0569(2) 0.3516(2) 0.09197(11) 0.0477(7) Uani 1 1 d . . .
H14A H 0.0814 0.4109 0.0767 0.072 Uiso 1 1 calc R . .
H14B H -0.0206 0.3551 0.0992 0.072 Uiso 1 1 calc R . .
H14C H 0.0711 0.3005 0.0671 0.072 Uiso 1 1 calc R . .
C15 C 0.2395(2) 0.59739(17) 0.26713(10) 0.0357(6) Uani 1 1 d . . .
H15A H 0.3111 0.5768 0.2532 0.043 Uiso 1 1 calc R . .
C16 C 0.2435(2) 0.5902(2) 0.32781(10) 0.0469(7) Uani 1 1 d . . .
H16A H 0.2495 0.5242 0.3381 0.070 Uiso 1 1 calc R . .
H16B H 0.1775 0.6169 0.3428 0.070 Uiso 1 1 calc R . .
H16C H 0.3062 0.6248 0.3410 0.070 Uiso 1 1 calc R . .
C17 C 0.2225(3) 0.69889(19) 0.25049(11) 0.0453(7) Uani 1 1 d . . .
H17A H 0.2171 0.7023 0.2120 0.068 Uiso 1 1 calc R . .
H17B H 0.2836 0.7369 0.2625 0.068 Uiso 1 1 calc R . .
H17C H 0.1558 0.7227 0.2663 0.068 Uiso 1 1 calc R . .
C18 C 0.4913(2) 0.43289(18) 0.05428(10) 0.0331(6) Uani 1 1 d . . .
C19 C 0.5917(2) 0.47577(19) 0.04579(10) 0.0363(6) Uani 1 1 d . . .
C20 C 0.6321(2) 0.4784(2) -0.00511(11) 0.0415(7) Uani 1 1 d . . .
H20A H 0.6999 0.5073 -0.0114 0.050 Uiso 1 1 calc R . .
C21 C 0.5770(2) 0.4404(2) -0.04654(12) 0.0451(7) Uani 1 1 d . . .
H21A H 0.6069 0.4425 -0.0810 0.054 Uiso 1 1 calc R . .
C22 C 0.4768(3) 0.39841(19) -0.03830(11) 0.0428(7) Uani 1 1 d . . .
H22A H 0.4384 0.3728 -0.0674 0.051 Uiso 1 1 calc R . .
C23 C 0.4319(2) 0.39351(18) 0.01249(10) 0.0358(6) Uani 1 1 d . . .
C24 C 0.3258(2) 0.34419(19) 0.02087(10) 0.0387(7) Uani 1 1 d . . .
H24A H 0.2912 0.3726 0.0527 0.046 Uiso 1 1 calc R . .
C25 C 0.3438(3) 0.2401(2) 0.03268(13) 0.0567(8) Uani 1 1 d . . .
H25A H 0.3888 0.2337 0.0642 0.085 Uiso 1 1 calc R . .
H25B H 0.3801 0.2105 0.0027 0.085 Uiso 1 1 calc R . .
H25C H 0.2741 0.2095 0.0387 0.085 Uiso 1 1 calc R . .
C26 C 0.2478(3) 0.3560(2) -0.02482(11) 0.0536(8) Uani 1 1 d . . .
H26A H 0.2418 0.4226 -0.0338 0.080 Uiso 1 1 calc R . .
H26B H 0.1767 0.3319 -0.0147 0.080 Uiso 1 1 calc R . .
H26C H 0.2745 0.3212 -0.0555 0.080 Uiso 1 1 calc R . .
C27 C 0.6584(2) 0.5201(2) 0.08946(11) 0.0418(7) Uani 1 1 d . . .
H27A H 0.6161 0.5159 0.1229 0.050 Uiso 1 1 calc R . .
C28 C 0.7663(2) 0.4711(2) 0.09836(14) 0.0600(8) Uani 1 1 d . . .
H28A H 0.7538 0.4046 0.1057 0.090 Uiso 1 1 calc R . .
H28B H 0.8034 0.4999 0.1284 0.090 Uiso 1 1 calc R . .
H28C H 0.8110 0.4773 0.0667 0.090 Uiso 1 1 calc R . .
C29 C 0.6792(2) 0.6237(2) 0.07806(13) 0.0519(8) Uani 1 1 d . . .
H29A H 0.7099 0.6536 0.1094 0.078 Uiso 1 1 calc R . .
H29B H 0.6111 0.6544 0.0688 0.078 Uiso 1 1 calc R . .
H29C H 0.7299 0.6294 0.0486 0.078 Uiso 1 1 calc R . .
C30 C 0.0009(2) 0.6827(2) 0.03903(10) 0.0367(6) Uani 1 1 d . A .
H30A H 0.0408 0.6337 0.0552 0.044 Uiso 1 1 calc R . .
C31 C -0.0869(2) 0.7667(2) -0.01953(11) 0.0421(7) Uani 1 1 d . A .
H31A H -0.1195 0.7862 -0.0516 0.050 Uiso 1 1 calc R . .
C32 C -0.0850(2) 0.8140(2) 0.02560(11) 0.0440(7) Uani 1 1 d . . .
H32A H -0.1159 0.8740 0.0314 0.053 Uiso 1 1 calc R . .
C33 C -0.0061(2) 0.78619(19) 0.11885(11) 0.0398(6) Uani 1 1 d . . .
C34 C -0.0843(2) 0.8621(2) 0.13626(12) 0.0511(8) Uani 1 1 d . . .
H34A H -0.1585 0.8404 0.1309 0.077 Uiso 1 1 calc R . .
H34B H -0.0720 0.9189 0.1154 0.077 Uiso 1 1 calc R . .
H34C H -0.0729 0.8760 0.1737 0.077 Uiso 1 1 calc R . .
C35 C -0.0189(2) 0.6994(2) 0.15267(11) 0.0433(7) Uani 1 1 d . . .
H35A H -0.0916 0.6737 0.1480 0.065 Uiso 1 1 calc R . .
H35B H -0.0080 0.7159 0.1898 0.065 Uiso 1 1 calc R . .
H35C H 0.0346 0.6525 0.1421 0.065 Uiso 1 1 calc R . .
C36 C 0.1102(2) 0.8218(2) 0.12068(12) 0.0469(7) Uani 1 1 d . . .
H36A H 0.1186 0.8741 0.0959 0.070 Uiso 1 1 calc R . .
H36B H 0.1594 0.7710 0.1108 0.070 Uiso 1 1 calc R . .
H36C H 0.1271 0.8431 0.1565 0.070 Uiso 1 1 calc R . .
N4 N -0.03212(18) 0.68334(15) -0.01077(8) 0.0373(5) Uani 1 1 d D . .
C37 C -0.0186(3) 0.6065(3) -0.05089(15) 0.0372(9) Uani 0.811(6) 1 d PDU A 1
C38 C 0.0827(3) 0.6297(3) -0.08167(16) 0.0460(10) Uani 0.811(6) 1 d PDU A 1
H38A H 0.1446 0.6310 -0.0577 0.069 Uiso 0.811(6) 1 calc PR A 1
H38B H 0.0746 0.6912 -0.0984 0.069 Uiso 0.811(6) 1 calc PR A 1
H38C H 0.0945 0.5820 -0.1089 0.069 Uiso 0.811(6) 1 calc PR A 1
C39 C -0.1179(3) 0.6045(3) -0.08634(15) 0.0476(10) Uani 0.811(6) 1 d PDU A 1
H39A H -0.1817 0.5895 -0.0652 0.071 Uiso 0.811(6) 1 calc PR A 1
H39B H -0.1084 0.5568 -0.1137 0.071 Uiso 0.811(6) 1 calc PR A 1
H39C H -0.1274 0.6660 -0.1029 0.071 Uiso 0.811(6) 1 calc PR A 1
C40 C -0.0064(7) 0.5142(4) -0.0223(3) 0.0446(10) Uani 0.811(6) 1 d PDU A 1
H40A H 0.0577 0.5164 0.0002 0.067 Uiso 0.811(6) 1 calc PR A 1
H40B H 0.0015 0.4635 -0.0481 0.067 Uiso 0.811(6) 1 calc PR A 1
H40C H -0.0704 0.5028 -0.0006 0.067 Uiso 0.811(6) 1 calc PR A 1
C37A C 0.0122(12) 0.6151(11) -0.0510(5) 0.042(2) Uani 0.189(6) 1 d PDU A 2
C38A C 0.1339(11) 0.6244(12) -0.0609(6) 0.039(2) Uani 0.189(6) 1 d PDU A 2
H38D H 0.1730 0.6141 -0.0279 0.059 Uiso 0.189(6) 1 calc PR A 2
H38E H 0.1498 0.6873 -0.0743 0.059 Uiso 0.189(6) 1 calc PR A 2
H38F H 0.1566 0.5776 -0.0870 0.059 Uiso 0.189(6) 1 calc PR A 2
C39A C -0.0506(14) 0.6296(11) -0.1019(5) 0.044(2) Uani 0.189(6) 1 d PDU A 2
H39D H -0.1279 0.6230 -0.0949 0.066 Uiso 0.189(6) 1 calc PR A 2
H39E H -0.0282 0.5826 -0.1279 0.066 Uiso 0.189(6) 1 calc PR A 2
H39F H -0.0360 0.6924 -0.1157 0.066 Uiso 0.189(6) 1 calc PR A 2
C40A C -0.008(3) 0.5169(15) -0.0288(13) 0.043(2) Uani 0.189(6) 1 d PDU A 2
H40D H -0.0854 0.5088 -0.0221 0.065 Uiso 0.189(6) 1 calc PR A 2
H40E H 0.0318 0.5093 0.0042 0.065 Uiso 0.189(6) 1 calc PR A 2
H40F H 0.0161 0.4699 -0.0543 0.065 Uiso 0.189(6) 1 calc PR A 2
O1 O 0.5560(3) 0.5669(3) 0.33122(17) 0.0587(10) Uani 0.787(4) 1 d PDU B 1
C41 C 0.5400(3) 0.4985(3) 0.29007(15) 0.0509(10) Uani 0.787(4) 1 d PDU B 1
H41A H 0.4793 0.5176 0.2671 0.061 Uiso 0.787(4) 1 calc PR B 1
H41B H 0.5229 0.4367 0.3056 0.061 Uiso 0.787(4) 1 calc PR B 1
C42 C 0.6420(3) 0.4926(3) 0.25852(19) 0.0559(11) Uani 0.787(4) 1 d PDU B 1
H42A H 0.6273 0.4785 0.2210 0.067 Uiso 0.787(4) 1 calc PR B 1
H42B H 0.6921 0.4452 0.2730 0.067 Uiso 0.787(4) 1 calc PR B 1
C43 C 0.6858(4) 0.5929(3) 0.26581(17) 0.0534(11) Uani 0.787(4) 1 d PDU B 1
H43A H 0.7644 0.5959 0.2593 0.064 Uiso 0.787(4) 1 calc PR B 1
H43B H 0.6485 0.6380 0.2424 0.064 Uiso 0.787(4) 1 calc PR B 1
C44 C 0.6599(3) 0.6101(3) 0.3222(2) 0.0581(10) Uani 0.787(4) 1 d PDU B 1
H44A H 0.7153 0.5817 0.3453 0.070 Uiso 0.787(4) 1 calc PR B 1
H44B H 0.6565 0.6782 0.3295 0.070 Uiso 0.787(4) 1 calc PR B 1
O1A O 0.5548(11) 0.5883(13) 0.3475(6) 0.053(2) Uani 0.213(4) 1 d PDU B 2
C41A C 0.5432(11) 0.5666(14) 0.2931(6) 0.057(2) Uani 0.213(4) 1 d PDU B 2
H41C H 0.5102 0.6205 0.2745 0.068 Uiso 0.213(4) 1 calc PR B 2
H41D H 0.4946 0.5121 0.2890 0.068 Uiso 0.213(4) 1 calc PR B 2
C42A C 0.6509(12) 0.5445(18) 0.2686(6) 0.057(2) Uani 0.213(4) 1 d PDU B 2
H42C H 0.6755 0.5958 0.2452 0.069 Uiso 0.213(4) 1 calc PR B 2
H42D H 0.6486 0.4852 0.2484 0.069 Uiso 0.213(4) 1 calc PR B 2
C43A C 0.7233(10) 0.5358(10) 0.3176(5) 0.054(2) Uani 0.213(4) 1 d PDU B 2
H43C H 0.7269 0.4701 0.3300 0.064 Uiso 0.213(4) 1 calc PR B 2
H43D H 0.7973 0.5582 0.3101 0.064 Uiso 0.213(4) 1 calc PR B 2
C44A C 0.6676(10) 0.5983(11) 0.3583(6) 0.053(2) Uani 0.213(4) 1 d PDU B 2
H44C H 0.6845 0.5775 0.3946 0.064 Uiso 0.213(4) 1 calc PR B 2
H44D H 0.6904 0.6644 0.3542 0.064 Uiso 0.213(4) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Al1 N1 95.12(9) . . ?
N2 Al1 S2 116.65(7) . . ?
N1 Al1 S2 119.21(7) . . ?
N2 Al1 S1 106.48(7) . . ?
N1 Al1 S1 101.57(7) . . ?
S2 Al1 S1 115.02(4) . . ?
H1 S1 Al1 95.9(14) . . ?
C2 N1 C18 118.9(2) . . ?
C2 N1 Al1 121.94(16) . . ?
C18 N1 Al1 119.04(16) . . ?
C4 N2 C6 117.34(19) . . ?
C4 N2 Al1 122.09(16) . . ?
C6 N2 Al1 120.56(15) . . ?
N1 C2 C3 122.8(2) . . ?
N1 C2 C1 122.2(2) . . ?
C3 C2 C1 115.1(2) . . ?
C30 N3 C32 107.1(2) . . ?
C30 N3 C33 124.8(2) . . ?
C32 N3 C33 128.1(2) . . ?
C4 C3 C2 127.8(2) . . ?
N2 C4 C3 122.7(2) . . ?
N2 C4 C5 120.2(2) . . ?
C3 C4 C5 117.1(2) . . ?
C7 C6 C11 121.5(2) . . ?
C7 C6 N2 120.5(2) . . ?
C11 C6 N2 118.0(2) . . ?
C6 C7 C8 117.8(2) . . ?
C6 C7 C15 123.1(2) . . ?
C8 C7 C15 119.1(2) . . ?
C9 C8 C7 121.4(3) . . ?
C10 C9 C8 119.8(3) . . ?
C9 C10 C11 121.6(3) . . ?
C10 C11 C6 117.9(2) . . ?
C10 C11 C12 118.9(2) . . ?
C6 C11 C12 123.2(2) . . ?
C14 C12 C11 112.0(2) . . ?
C14 C12 C13 110.2(2) . . ?
C11 C12 C13 110.4(2) . . ?
C7 C15 C17 111.3(2) . . ?
C7 C15 C16 112.1(2) . . ?
C17 C15 C16 110.1(2) . . ?
C19 C18 C23 121.5(2) . . ?
C19 C18 N1 120.1(2) . . ?
C23 C18 N1 118.4(2) . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 C27 118.0(2) . . ?
C18 C19 C27 123.5(2) . . ?
C21 C20 C19 121.7(3) . . ?
C20 C21 C22 120.1(3) . . ?
C21 C22 C23 120.8(3) . . ?
C22 C23 C18 117.6(2) . . ?
C22 C23 C24 119.9(2) . . ?
C18 C23 C24 122.5(2) . . ?
C23 C24 C26 113.3(2) . . ?
C23 C24 C25 110.7(2) . . ?
C26 C24 C25 110.5(2) . . ?
C19 C27 C28 113.2(2) . . ?
C19 C27 C29 110.9(2) . . ?
C28 C27 C29 108.9(2) . . ?
N4 C30 N3 109.5(2) . . ?
C32 C31 N4 106.8(2) . . ?
C31 C32 N3 108.6(2) . . ?
N3 C33 C35 108.8(2) . . ?
N3 C33 C34 108.4(2) . . ?
C35 C33 C34 110.6(2) . . ?
N3 C33 C36 107.3(2) . . ?
C35 C33 C36 110.7(2) . . ?
C34 C33 C36 110.9(2) . . ?
C30 N4 C31 108.0(2) . . ?
C30 N4 C37 127.1(3) . . ?
C31 N4 C37 124.8(3) . . ?
C30 N4 C37A 121.6(6) . . ?
C31 N4 C37A 128.4(7) . . ?
C37 N4 C37A 15.2(6) . . ?
N4 C37 C40 108.8(4) . . ?
N4 C37 C38 106.3(3) . . ?
C40 C37 C38 110.8(4) . . ?
N4 C37 C39 108.7(3) . . ?
C40 C37 C39 110.3(4) . . ?
C38 C37 C39 111.7(3) . . ?
N4 C37A C39A 107.4(10) . . ?
N4 C37A C40A 106.3(16) . . ?
C39A C37A C40A 110.6(15) . . ?
N4 C37A C38A 114.3(10) . . ?
C39A C37A C38A 110.6(12) . . ?
C40A C37A C38A 107.5(16) . . ?
C41 O1 C44 107.3(3) . . ?
O1 C41 C42 107.9(3) . . ?
C41 C42 C43 100.4(4) . . ?
C44 C43 C42 101.1(4) . . ?
O1 C44 C43 105.9(4) . . ?
C41A O1A C44A 107.8(12) . . ?
O1A C41A C42A 110.9(11) . . ?
C41A C42A C43A 101.6(10) . . ?
C44A C43A C42A 103.5(10) . . ?
O1A C44A C43A 104.7(10) . . ?
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 N2 1.921(2) . ?
Al1 N1 1.946(2) . ?
Al1 S2 2.1162(10) . ?
Al1 S1 2.2897(11) . ?
S1 H1 1.17(3) . ?
N1 C2 1.330(3) . ?
N1 C18 1.455(3) . ?
C1 C2 1.504(4) . ?
N2 C4 1.339(3) . ?
N2 C6 1.456(3) . ?
C2 C3 1.411(4) . ?
N3 C30 1.332(3) . ?
N3 C32 1.382(3) . ?
N3 C33 1.497(3) . ?
C3 C4 1.389(4) . ?
C4 C5 1.508(4) . ?
C6 C7 1.397(3) . ?
C6 C11 1.407(4) . ?
C7 C8 1.401(4) . ?
C7 C15 1.517(4) . ?
C8 C9 1.380(4) . ?
C9 C10 1.371(4) . ?
C10 C11 1.395(4) . ?
C11 C12 1.520(4) . ?
C12 C14 1.519(4) . ?
C12 C13 1.536(4) . ?
C15 C17 1.524(4) . ?
C15 C16 1.543(4) . ?
C18 C19 1.403(4) . ?
C18 C23 1.408(4) . ?
C19 C20 1.385(4) . ?
C19 C27 1.521(4) . ?
C20 C21 1.366(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.405(4) . ?
C23 C24 1.508(4) . ?
C24 C26 1.519(4) . ?
C24 C25 1.532(4) . ?
C27 C28 1.527(4) . ?
C27 C29 1.528(4) . ?
C30 N4 1.328(3) . ?
C31 C32 1.329(4) . ?
C31 N4 1.388(3) . ?
C33 C35 1.515(4) . ?
C33 C34 1.520(4) . ?
C33 C36 1.531(4) . ?
N4 C37 1.506(4) . ?
N4 C37A 1.514(8) . ?
C37 C40 1.511(5) . ?
C37 C38 1.516(5) . ?
C37 C39 1.525(5) . ?
C37A C39A 1.522(13) . ?
C37A C40A 1.531(14) . ?
C37A C38A 1.536(13) . ?
O1 C41 1.443(5) . ?
O1 C44 1.446(5) . ?
C41 C42 1.499(6) . ?
C42 C43 1.542(6) . ?
C43 C44 1.487(6) . ?
O1A C41A 1.422(13) . ?
O1A C44A 1.432(13) . ?
C41A C42A 1.506(14) . ?
C42A C43A 1.538(16) . ?
C43A C44A 1.529(13) . ?
