#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:08:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178618 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/29/4072903.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_4072903
loop_
_publ_author_name
'Zhao, Jian'
'Song, Haibin'
'Cui, Chunming'
_publ_section_title
;
 Synthesis and Reactions of Aluminum Sulfonamide Alkyls and Hydride
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1947
_journal_paper_doi               10.1021/om0611296
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C52 H65 Al N2 O4 S2'
_chemical_formula_weight         873.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 126.940(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.430(6)
_cell_length_b                   9.810(2)
_cell_length_c                   21.250(4)
_cell_measurement_temperature    294(2)
_cell_volume                     5070.2(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10364
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.9613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4424
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1132P)²+4.1158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                2898
_reflns_number_total             4424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0611296si20061214_042434.cif
_cod_data_source_block           051216c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5070.1(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4072903
loop_
_symmetry_equiv_pos_as_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'
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 0.0000 0.72198(14) 0.2500 0.0481(4) Uani 1 2 d S . .
H1 H 0.0000 0.912(5) 0.2500 0.072 Uiso 1 2 d S . .
S1 S 0.01154(4) 0.62027(9) 0.14694(5) 0.0527(3) Uani 1 1 d . . .
N1 N 0.05104(11) 0.6277(3) 0.24218(15) 0.0473(6) Uani 1 1 d . . .
O1 O -0.03660(9) 0.6880(2) 0.13567(13) 0.0588(6) Uani 1 1 d . . .
O2 O 0.00184(12) 0.4916(2) 0.11128(15) 0.0738(8) Uani 1 1 d . . .
C1 C 0.10687(14) 0.5774(3) 0.29176(19) 0.0515(8) Uani 1 1 d . . .
C2 C 0.15037(15) 0.6705(4) 0.3280(2) 0.0581(9) Uani 1 1 d . . .
C3 C 0.20389(17) 0.6217(5) 0.3768(3) 0.0778(12) Uani 1 1 d . . .
H3 H 0.2330 0.6832 0.4010 0.093 Uiso 1 1 calc R . .
C4 C 0.21471(19) 0.4868(5) 0.3901(3) 0.0884(14) Uani 1 1 d . . .
H4 H 0.2508 0.4554 0.4222 0.106 Uiso 1 1 calc R . .
C5 C 0.17171(19) 0.3980(5) 0.3553(3) 0.0831(13) Uani 1 1 d . . .
H5 H 0.1793 0.3052 0.3645 0.100 Uiso 1 1 calc R . .
C6 C 0.11714(16) 0.4394(4) 0.3068(2) 0.0623(10) Uani 1 1 d . . .
C7 C 0.14157(16) 0.8208(4) 0.3185(2) 0.0674(10) Uani 1 1 d . . .
H7 H 0.1022 0.8368 0.2783 0.081 Uiso 1 1 calc R . .
C8 C 0.1575(2) 0.8838(5) 0.3964(3) 0.1120(19) Uani 1 1 d . . .
H8A H 0.1359 0.8428 0.4105 0.168 Uiso 1 1 calc R . .
H8B H 0.1508 0.9802 0.3897 0.168 Uiso 1 1 calc R . .
H8C H 0.1958 0.8675 0.4374 0.168 Uiso 1 1 calc R . .
C9 C 0.1723(2) 0.8851(5) 0.2894(4) 0.1040(17) Uani 1 1 d . . .
H9A H 0.2112 0.8750 0.3289 0.156 Uiso 1 1 calc R . .
H9B H 0.1633 0.9802 0.2790 0.156 Uiso 1 1 calc R . .
H9C H 0.1616 0.8404 0.2419 0.156 Uiso 1 1 calc R . .
C10 C 0.07265(19) 0.3350(4) 0.2759(3) 0.0740(11) Uani 1 1 d . . .
H10 H 0.0374 0.3832 0.2449 0.089 Uiso 1 1 calc R . .
C11 C 0.0783(2) 0.2659(5) 0.3463(3) 0.1027(16) Uani 1 1 d . . .
H11A H 0.1128 0.2182 0.3781 0.154 Uiso 1 1 calc R . .
H11B H 0.0487 0.2025 0.3267 0.154 Uiso 1 1 calc R . .
H11C H 0.0771 0.3342 0.3775 0.154 Uiso 1 1 calc R . .
C12 C 0.0721(2) 0.2312(5) 0.2210(4) 0.1100(18) Uani 1 1 d . . .
H12A H 0.0692 0.2787 0.1792 0.165 Uiso 1 1 calc R . .
H12B H 0.0412 0.1712 0.1992 0.165 Uiso 1 1 calc R . .
H12C H 0.1054 0.1790 0.2505 0.165 Uiso 1 1 calc R . .
C13 C 0.03479(14) 0.7257(3) 0.10546(19) 0.0513(8) Uani 1 1 d . . .
C14 C 0.03583(16) 0.8626(4) 0.1145(2) 0.0626(10) Uani 1 1 d . . .
H14 H 0.0227 0.9019 0.1400 0.075 Uiso 1 1 calc R . .
C15 C 0.05697(18) 0.9425(4) 0.0848(2) 0.0746(11) Uani 1 1 d . . .
H15 H 0.0575 1.0366 0.0902 0.090 Uiso 1 1 calc R . .
C16 C 0.07739(18) 0.8863(4) 0.0471(3) 0.0737(11) Uani 1 1 d . . .
C17 C 0.07456(19) 0.7485(4) 0.0374(3) 0.0758(12) Uani 1 1 d . . .
H17 H 0.0870 0.7087 0.0111 0.091 Uiso 1 1 calc R . .
C18 C 0.05364(17) 0.6685(4) 0.0662(2) 0.0662(10) Uani 1 1 d . . .
H18 H 0.0520 0.5746 0.0593 0.079 Uiso 1 1 calc R . .
C19 C 0.1026(3) 0.9740(6) 0.0175(4) 0.1142(19) Uani 1 1 d . . .
H19A H 0.1414 0.9821 0.0579 0.171 Uiso 1 1 calc R . .
H19B H 0.0861 1.0629 0.0041 0.171 Uiso 1 1 calc R . .
H19C H 0.0961 0.9325 -0.0283 0.171 Uiso 1 1 calc R . .
C20 C 0.1672(3) 0.4437(7) 0.1038(5) 0.110(4) Uani 0.523(11) 1 d PGDU A 1
C21 C 0.1897(4) 0.5038(9) 0.1765(5) 0.096(5) Uani 0.523(11) 1 d PGDU A 1
H21A H 0.1846 0.4637 0.2114 0.115 Uiso 0.523(11) 1 calc PR A 1
C22 C 0.2197(3) 0.6239(9) 0.1971(5) 0.140(5) Uani 0.523(11) 1 d PGU A 1
H22A H 0.2347 0.6641 0.2457 0.169 Uiso 0.523(11) 1 calc PR A 1
C23 C 0.2272(4) 0.6839(8) 0.1449(6) 0.112(4) Uani 0.523(11) 1 d PGU A 1
H23A H 0.2472 0.7642 0.1586 0.135 Uiso 0.523(11) 1 calc PR A 1
C24 C 0.2047(5) 0.6238(11) 0.0722(6) 0.124(5) Uani 0.523(11) 1 d PGU A 1
H24A H 0.2097 0.6639 0.0373 0.149 Uiso 0.523(11) 1 calc PR A 1
C25 C 0.1747(5) 0.5037(11) 0.0516(5) 0.133(6) Uani 0.523(11) 1 d PGDU A 1
H25A H 0.1596 0.4635 0.0030 0.159 Uiso 0.523(11) 1 calc PR A 1
C26 C 0.1299(9) 0.3243(17) 0.0800(11) 0.246(12) Uani 0.523(11) 1 d PDU A 1
H26A H 0.1297 0.2972 0.1232 0.370 Uiso 0.523(11) 1 calc PR A 1
H26B H 0.1427 0.2499 0.0655 0.370 Uiso 0.523(11) 1 calc PR A 1
H26C H 0.0933 0.3488 0.0358 0.370 Uiso 0.523(11) 1 calc PR A 1
C27 C 0.2097(6) 0.5928(14) 0.1536(8) 0.203(7) Uani 0.477(11) 1 d PGDU A 2
C28 C 0.2008(6) 0.5827(15) 0.0815(8) 0.157(8) Uani 0.477(11) 1 d PGDU A 2
H28A H 0.2152 0.6483 0.0668 0.188 Uiso 0.477(11) 1 calc PR A 2
C29 C 0.1705(6) 0.4745(16) 0.0313(6) 0.147(7) Uani 0.477(11) 1 d PGU A 2
H29A H 0.1646 0.4677 -0.0169 0.176 Uiso 0.477(11) 1 calc PR A 2
C30 C 0.1491(5) 0.3764(12) 0.0532(7) 0.123(5) Uani 0.477(11) 1 d PGU A 2
H30A H 0.1288 0.3040 0.0196 0.148 Uiso 0.477(11) 1 calc PR A 2
C31 C 0.1580(6) 0.3865(14) 0.1253(8) 0.182(9) Uani 0.477(11) 1 d PGU A 2
H31A H 0.1437 0.3208 0.1400 0.218 Uiso 0.477(11) 1 calc PR A 2
C32 C 0.1883(7) 0.4947(17) 0.1755(7) 0.237(18) Uani 0.477(11) 1 d PGDU A 2
H32A H 0.1943 0.5014 0.2237 0.285 Uiso 0.477(11) 1 calc PR A 2
C33 C 0.2489(8) 0.6962(19) 0.2129(10) 0.203(7) Uani 0.477(11) 1 d PDU A 2
H33A H 0.2605 0.7559 0.1896 0.305 Uiso 0.477(11) 1 calc PR A 2
H33B H 0.2804 0.6507 0.2574 0.305 Uiso 0.477(11) 1 calc PR A 2
H33C H 0.2311 0.7483 0.2299 0.305 Uiso 0.477(11) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Al Al 0.0645 0.0514 '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
N1 Al1 N1 121.70(17) 2 .
N1 Al1 O1 72.56(10) 2 2
N1 Al1 O1 97.90(11) . 2
N1 Al1 O1 97.90(11) 2 .
N1 Al1 O1 72.56(10) . .
O1 Al1 O1 160.83(16) 2 .
N1 Al1 S1 114.58(9) 2 .
N1 Al1 S1 38.04(8) . .
O1 Al1 S1 134.15(8) 2 .
O1 Al1 S1 34.55(7) . .
N1 Al1 S1 38.04(8) 2 2
N1 Al1 S1 114.58(9) . 2
O1 Al1 S1 34.55(7) 2 2
O1 Al1 S1 134.16(8) . 2
S1 Al1 S1 135.14(7) . 2
N1 Al1 H1 119.15(9) 2 .
N1 Al1 H1 119.15(9) . .
O1 Al1 H1 99.59(8) 2 .
O1 Al1 H1 99.58(8) . .
S1 Al1 H1 112.43(3) . .
S1 Al1 H1 112.43(3) 2 .
O2 S1 O1 116.42(16) . .
O2 S1 N1 118.08(15) . .
O1 S1 N1 95.75(13) . .
O2 S1 C13 105.93(16) . .
O1 S1 C13 108.02(15) . .
N1 S1 C13 112.31(14) . .
O2 S1 Al1 134.59(12) . .
O1 S1 Al1 49.54(9) . .
N1 S1 Al1 46.25(9) . .
C13 S1 Al1 119.46(12) . .
C1 N1 S1 124.1(2) . .
C1 N1 Al1 140.1(2) . .
S1 N1 Al1 95.71(13) . .
S1 O1 Al1 95.92(12) . .
C6 C1 C2 120.3(3) . .
C6 C1 N1 120.4(3) . .
C2 C1 N1 119.2(3) . .
C3 C2 C1 118.9(3) . .
C3 C2 C7 118.5(4) . .
C1 C2 C7 122.6(3) . .
C4 C3 C2 121.5(4) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 118.6(4) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
C4 C5 C6 123.1(4) . .
C4 C5 H5 118.5 . .
C6 C5 H5 118.5 . .
C1 C6 C5 117.5(4) . .
C1 C6 C10 123.3(3) . .
C5 C6 C10 119.2(4) . .
C2 C7 C9 111.0(3) . .
C2 C7 C8 109.6(4) . .
C9 C7 C8 113.1(4) . .
C2 C7 H7 107.6 . .
C9 C7 H7 107.6 . .
C8 C7 H7 107.6 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 C12 112.3(4) . .
C6 C10 C11 109.1(4) . .
C12 C10 C11 112.6(4) . .
C6 C10 H10 107.5 . .
C12 C10 H10 107.5 . .
C11 C10 H10 107.5 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C18 120.3(3) . .
C14 C13 S1 119.6(3) . .
C18 C13 S1 120.1(3) . .
C13 C14 C15 118.3(3) . .
C13 C14 H14 120.8 . .
C15 C14 H14 120.8 . .
C14 C15 C16 122.0(4) . .
C14 C15 H15 119.0 . .
C16 C15 H15 119.0 . .
C17 C16 C15 118.0(4) . .
C17 C16 C19 120.2(4) . .
C15 C16 C19 121.8(4) . .
C16 C17 C18 120.6(4) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C17 C18 C13 120.7(4) . .
C17 C18 H18 119.6 . .
C13 C18 H18 119.6 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C25 120.0 . .
C21 C20 C26 118.4(5) . .
C25 C20 C26 121.2(5) . .
C22 C21 C20 120.0 . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C24 C25 C20 120.0 . .
C24 C25 H25A 120.0 . .
C20 C25 H25A 120.0 . .
C20 C26 H26A 109.5 . .
C20 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C20 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C32 120.0 . .
C28 C27 C33 120.4(6) . .
C32 C27 C33 119.0(6) . .
C29 C28 C27 120.0 . .
C29 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 H31A 120.0 . .
C32 C31 H31A 120.0 . .
C31 C32 C27 120.0 . .
C31 C32 H32A 120.0 . .
C27 C32 H32A 120.0 . .
C27 C33 H33A 109.5 . .
C27 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C27 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N1 1.899(3) 2
Al1 N1 1.899(3) .
Al1 O1 2.000(2) 2
Al1 O1 2.000(2) .
Al1 S1 2.6153(10) .
Al1 S1 2.6153(10) 2
Al1 H1 1.86(5) .
S1 O2 1.409(2) .
S1 O1 1.491(2) .
S1 N1 1.619(3) .
S1 C13 1.760(3) .
N1 C1 1.445(4) .
C1 C6 1.383(5) .
C1 C2 1.398(5) .
C2 C3 1.388(5) .
C2 C7 1.490(5) .
C3 C4 1.351(6) .
C3 H3 0.9300 .
C4 C5 1.362(6) .
C4 H4 0.9300 .
C5 C6 1.388(5) .
C5 H5 0.9300 .
C6 C10 1.498(6) .
C7 C9 1.534(6) .
C7 C8 1.546(6) .
C7 H7 0.9800 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C12 1.540(6) .
C10 C11 1.554(6) .
C10 H10 0.9800 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.354(5) .
C13 C18 1.385(5) .
C14 C15 1.384(5) .
C14 H14 0.9300 .
C15 C16 1.390(6) .
C15 H15 0.9300 .
C16 C17 1.362(6) .
C16 C19 1.517(6) .
C17 C18 1.364(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.3900 .
C20 C25 1.3900 .
C20 C26 1.493(7) .
C21 C22 1.3900 .
C21 H21A 0.9300 .
C22 C23 1.3900 .
C22 H22A 0.9300 .
C23 C24 1.3900 .
C23 H23A 0.9300 .
C24 C25 1.3900 .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.3900 .
C27 C32 1.3900 .
C27 C33 1.495(7) .
C28 C29 1.3900 .
C28 H28A 0.9300 .
C29 C30 1.3900 .
C29 H29A 0.9300 .
C30 C31 1.3900 .
C30 H30A 0.9300 .
C31 C32 1.3900 .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
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
N1 Al1 S1 O2 -22.3(2) 2
N1 Al1 S1 O2 88.4(2) .
O1 Al1 S1 O2 66.8(2) 2
O1 Al1 S1 O2 -88.9(2) .
S1 Al1 S1 O2 17.49(18) 2
N1 Al1 S1 O1 66.57(15) 2
N1 Al1 S1 O1 177.25(18) .
O1 Al1 S1 O1 155.7(2) 2
S1 Al1 S1 O1 106.38(13) 2
N1 Al1 S1 N1 -110.7(2) 2
O1 Al1 S1 N1 -21.56(16) 2
O1 Al1 S1 N1 -177.25(18) .
S1 Al1 S1 N1 -70.87(13) 2
N1 Al1 S1 C13 155.72(16) 2
N1 Al1 S1 C13 -93.60(18) .
O1 Al1 S1 C13 -115.16(17) 2
O1 Al1 S1 C13 89.15(18) .
S1 Al1 S1 C13 -164.48(13) 2
O2 S1 N1 C1 56.5(3) .
O1 S1 N1 C1 -179.4(3) .
C13 S1 N1 C1 -67.2(3) .
Al1 S1 N1 C1 -177.3(3) .
O2 S1 N1 Al1 -126.21(16) .
O1 S1 N1 Al1 -2.10(14) .
C13 S1 N1 Al1 110.07(15) .
N1 Al1 N1 C1 -93.3(3) 2
O1 Al1 N1 C1 -19.0(4) 2
O1 Al1 N1 C1 178.1(4) .
S1 Al1 N1 C1 176.5(4) .
S1 Al1 N1 C1 -50.7(4) 2
N1 Al1 N1 S1 90.22(11) 2
O1 Al1 N1 S1 164.57(12) 2
O1 Al1 N1 S1 1.63(11) .
S1 Al1 N1 S1 132.88(9) 2
O2 S1 O1 Al1 127.33(15) .
N1 S1 O1 Al1 2.00(13) .
C13 S1 O1 Al1 -113.73(14) .
N1 Al1 O1 S1 -122.60(13) 2
N1 Al1 O1 S1 -1.78(12) .
O1 Al1 O1 S1 -64.07(10) 2
S1 Al1 O1 S1 -109.39(12) 2
S1 N1 C1 C6 -78.4(4) .
Al1 N1 C1 C6 105.9(4) .
S1 N1 C1 C2 105.3(3) .
Al1 N1 C1 C2 -70.4(5) .
C6 C1 C2 C3 2.4(5) .
N1 C1 C2 C3 178.7(3) .
C6 C1 C2 C7 -175.4(3) .
N1 C1 C2 C7 0.8(5) .
C1 C2 C3 C4 -0.2(6) .
C7 C2 C3 C4 177.8(4) .
C2 C3 C4 C5 -1.1(7) .
C3 C4 C5 C6 0.0(8) .
C2 C1 C6 C5 -3.4(5) .
N1 C1 C6 C5 -179.6(3) .
C2 C1 C6 C10 174.4(3) .
N1 C1 C6 C10 -1.9(5) .
C4 C5 C6 C1 2.2(7) .
C4 C5 C6 C10 -175.6(4) .
C3 C2 C7 C9 56.5(5) .
C1 C2 C7 C9 -125.6(4) .
C3 C2 C7 C8 -69.2(5) .
C1 C2 C7 C8 108.7(4) .
C1 C6 C10 C12 118.2(4) .
C5 C6 C10 C12 -64.1(5) .
C1 C6 C10 C11 -116.2(4) .
C5 C6 C10 C11 61.5(5) .
O2 S1 C13 C14 165.2(3) .
O1 S1 C13 C14 39.8(3) .
N1 S1 C13 C14 -64.5(3) .
Al1 S1 C13 C14 -13.3(3) .
O2 S1 C13 C18 -17.0(3) .
O1 S1 C13 C18 -142.4(3) .
N1 S1 C13 C18 113.3(3) .
Al1 S1 C13 C18 164.5(3) .
C18 C13 C14 C15 -1.1(6) .
S1 C13 C14 C15 176.7(3) .
C13 C14 C15 C16 -0.7(6) .
C14 C15 C16 C17 2.1(7) .
C14 C15 C16 C19 -177.5(5) .
C15 C16 C17 C18 -1.8(7) .
C19 C16 C17 C18 177.8(4) .
C16 C17 C18 C13 0.1(7) .
C14 C13 C18 C17 1.4(6) .
S1 C13 C18 C17 -176.4(3) .
C25 C20 C21 C22 0.0 .
C26 C20 C21 C22 -173.0(12) .
C20 C21 C22 C23 0.0 .
C21 C22 C23 C24 0.0 .
C22 C23 C24 C25 0.0 .
C23 C24 C25 C20 0.0 .
C21 C20 C25 C24 0.0 .
C26 C20 C25 C24 172.8(13) .
C32 C27 C28 C29 0.0 .
C33 C27 C28 C29 170.9(16) .
C27 C28 C29 C30 0.0 .
C28 C29 C30 C31 0.0 .
C29 C30 C31 C32 0.0 .
C30 C31 C32 C27 0.0 .
C28 C27 C32 C31 0.0 .
C33 C27 C32 C31 -171.0(16) .
