#------------------------------------------------------------------------------
#$Date: 2019-11-25 01:10:44 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/03/4350326.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_4350326
loop_
_publ_author_name
'Löbl, Jiri'
'Pinkas, Jiri'
'Roesky, Herbert W.'
'Plass, Winfried'
'Görls, Helmar'
_publ_section_title
;
 A supramolecular hexameric ring from alumazene and methylsulfonate.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6571
_journal_page_last               6573
_journal_paper_doi               10.1021/ic060490h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C325 H464 Al18 N18 O36 S12'
_chemical_formula_weight         6069.50
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   44.3710(8)
_cell_length_b                   44.3710(8)
_cell_length_c                   15.5892(4)
_cell_measurement_temperature    183(2)
_cell_volume                     26579.9(10)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13771
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_correction_T_min  0.9946
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9762
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         13771
_refine_ls_number_restraints     1385
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+95.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                9817
_reflns_number_total             13771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060490hsi20060629_083408.cif
_cod_data_source_block           alrad
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4350326
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
S1 S 0.096816(17) 0.240453(17) 0.37953(4) 0.04291(17) Uani 1 1 d . . .
S2 S -0.025063(17) 0.174515(18) 0.42615(5) 0.04692(18) Uani 1 1 d . . .
Al2 Al 0.044502(18) 0.206281(18) 0.52618(5) 0.03717(18) Uani 1 1 d . . .
Al3 Al 0.114177(18) 0.218296(19) 0.55111(5) 0.03771(18) Uani 1 1 d . . .
O1 O 0.06131(5) 0.22471(5) 0.41787(12) 0.0436(4) Uani 1 1 d . . .
O2 O 0.11882(4) 0.23221(5) 0.43607(12) 0.0437(4) Uani 1 1 d . . .
O3 O 0.11169(5) 0.27646(5) 0.36186(14) 0.0558(5) Uani 1 1 d . . .
O4 O -0.00097(4) 0.17975(5) 0.49877(13) 0.0447(4) Uani 1 1 d . . .
O5 O -0.01335(7) 0.16989(8) 0.34612(17) 0.0855(8) Uani 1 1 d . . .
O6 O -0.05867(5) 0.14456(5) 0.45263(16) 0.0589(6) Uani 1 1 d . . .
N1 N 0.12645(5) 0.25571(6) 0.61852(14) 0.0409(5) Uani 1 1 d . . .
N2 N 0.05280(5) 0.24299(5) 0.59276(15) 0.0400(5) Uani 1 1 d . . .
N3 N 0.06871(5) 0.18561(5) 0.55726(15) 0.0394(5) Uani 1 1 d . . .
Al1 Al 0.09451(2) 0.26845(2) 0.64303(6) 0.0450(2) Uani 1 1 d . . .
C1 C 0.10587(9) 0.30910(9) 0.7125(3) 0.0736(11) Uani 1 1 d . . .
H1A H 0.0927 0.3200 0.6920 0.110 Uiso 1 1 calc R . .
H1B H 0.1308 0.3258 0.7081 0.110 Uiso 1 1 calc R . .
H1C H 0.0999 0.3021 0.7725 0.110 Uiso 1 1 calc R . .
C2 C 0.09164(9) 0.21830(9) 0.2834(2) 0.0598(8) Uani 1 1 d . . .
H2A H 0.1143 0.2276 0.2550 0.090 Uiso 1 1 calc R . .
H2B H 0.0756 0.2214 0.2460 0.090 Uiso 1 1 calc R . .
H2C H 0.0821 0.1935 0.2952 0.090 Uiso 1 1 calc R . .
C3 C -0.03085(9) 0.21036(8) 0.4254(3) 0.0668(9) Uani 1 1 d . . .
H3A H -0.0466 0.2080 0.3785 0.100 Uiso 1 1 calc R . .
H3B H -0.0083 0.2316 0.4171 0.100 Uiso 1 1 calc R . .
H3C H -0.0409 0.2117 0.4801 0.100 Uiso 1 1 calc R . .
C4 C 0.16128(7) 0.28034(7) 0.64645(19) 0.0473(6) Uani 1 1 d . . .
C5 C 0.17329(8) 0.27543(9) 0.7263(2) 0.0580(8) Uani 1 1 d . . .
C6 C 0.20686(10) 0.29985(12) 0.7537(3) 0.0827(12) Uani 1 1 d . . .
H6A H 0.2149 0.2970 0.8079 0.099 Uiso 1 1 calc R . .
C7 C 0.22827(11) 0.32777(13) 0.7036(3) 0.1023(16) Uani 1 1 d . . .
H7A H 0.2513 0.3437 0.7221 0.123 Uiso 1 1 calc R . .
C8 C 0.21661(9) 0.33274(11) 0.6269(3) 0.0825(12) Uani 1 1 d . . .
H8A H 0.2317 0.3524 0.5931 0.099 Uiso 1 1 calc R . .
C9 C 0.18315(7) 0.30971(8) 0.5967(2) 0.0559(7) Uani 1 1 d . . .
C10 C 0.17254(8) 0.31764(8) 0.5119(2) 0.0570(8) Uani 1 1 d . . .
H10A H 0.1474 0.3002 0.5032 0.068 Uiso 1 1 calc R . .
C11 C 0.19244(9) 0.31343(9) 0.4380(2) 0.0662(9) Uani 1 1 d . . .
H11A H 0.1903 0.2904 0.4410 0.099 Uiso 1 1 calc R . .
H11B H 0.2170 0.3314 0.4419 0.099 Uiso 1 1 calc R . .
H11C H 0.1828 0.3158 0.3835 0.099 Uiso 1 1 calc R . .
C12 C 0.17620(12) 0.35387(10) 0.5084(3) 0.0882(13) Uani 1 1 d . . .
H12A H 0.1634 0.3565 0.5564 0.132 Uiso 1 1 calc R . .
H12B H 0.1666 0.3566 0.4541 0.132 Uiso 1 1 calc R . .
H12C H 0.2008 0.3717 0.5124 0.132 Uiso 1 1 calc R . .
C13 C 0.15064(9) 0.24486(11) 0.7835(2) 0.0684(9) Uani 1 1 d . . .
H13A H 0.1345 0.2253 0.7451 0.082 Uiso 1 1 calc R . .
C14 C 0.17057(12) 0.23157(14) 0.8368(3) 0.0927(13) Uani 1 1 d . . .
H14A H 0.1850 0.2264 0.7988 0.139 Uiso 1 1 calc R . .
H14B H 0.1540 0.2104 0.8673 0.139 Uiso 1 1 calc R . .
H14C H 0.1855 0.2494 0.8783 0.139 Uiso 1 1 calc R . .
C15 C 0.12807(14) 0.25288(15) 0.8418(3) 0.1049(16) Uani 1 1 d . . .
H15A H 0.1155 0.2615 0.8073 0.157 Uiso 1 1 calc R . .
H15B H 0.1428 0.2707 0.8836 0.157 Uiso 1 1 calc R . .
H15C H 0.1114 0.2317 0.8721 0.157 Uiso 1 1 calc R . .
C16 C 0.02817(6) 0.25501(6) 0.59225(18) 0.0402(6) Uani 1 1 d . . .
C17 C 0.03278(7) 0.28304(7) 0.54008(19) 0.0460(6) Uani 1 1 d . . .
C18 C 0.00647(8) 0.29153(8) 0.5363(2) 0.0547(7) Uani 1 1 d . . .
H18A H 0.0094 0.3101 0.5003 0.066 Uiso 1 1 calc R . .
C19 C -0.02367(8) 0.27368(8) 0.5834(2) 0.0595(8) Uani 1 1 d . . .
H19A H -0.0415 0.2795 0.5788 0.071 Uiso 1 1 calc R . .
C20 C -0.02761(8) 0.24737(8) 0.6371(2) 0.0555(7) Uani 1 1 d . . .
H20A H -0.0481 0.2356 0.6710 0.067 Uiso 1 1 calc R . .
C21 C -0.00226(7) 0.23758(7) 0.64311(19) 0.0451(6) Uani 1 1 d . . .
C25 C 0.06505(8) 0.30440(8) 0.4857(2) 0.0548(7) Uani 1 1 d . . .
H25A H 0.0815 0.2955 0.4962 0.066 Uiso 1 1 calc R . .
C27 C 0.05635(10) 0.30047(9) 0.3913(2) 0.0653(9) Uani 1 1 d . . .
H27A H 0.0445 0.2758 0.3758 0.098 Uiso 1 1 calc R . .
H27B H 0.0778 0.3131 0.3579 0.098 Uiso 1 1 calc R . .
H27C H 0.0411 0.3100 0.3790 0.098 Uiso 1 1 calc R . .
C26 C 0.08343(10) 0.34279(9) 0.5107(3) 0.0754(10) Uani 1 1 d . . .
H26A H 0.1041 0.3558 0.4747 0.113 Uiso 1 1 calc R . .
H26B H 0.0904 0.3453 0.5711 0.113 Uiso 1 1 calc R . .
H26C H 0.0675 0.3519 0.5024 0.113 Uiso 1 1 calc R . .
C22 C -0.00696(8) 0.20953(8) 0.7062(2) 0.0507(7) Uani 1 1 d . . .
H22A H 0.0083 0.2003 0.6867 0.061 Uiso 1 1 calc R . .
C24 C -0.04409(9) 0.17891(9) 0.7098(3) 0.0705(9) Uani 1 1 d . . .
H24A H -0.0454 0.1618 0.7516 0.106 Uiso 1 1 calc R . .
H24B H -0.0508 0.1680 0.6531 0.106 Uiso 1 1 calc R . .
H24C H -0.0599 0.1872 0.7271 0.106 Uiso 1 1 calc R . .
C23 C 0.00563(12) 0.22538(11) 0.7940(2) 0.0786(11) Uani 1 1 d . . .
H23A H 0.0295 0.2450 0.7896 0.118 Uiso 1 1 calc R . .
H23B H 0.0052 0.2078 0.8328 0.118 Uiso 1 1 calc R . .
H23C H -0.0096 0.2336 0.8165 0.118 Uiso 1 1 calc R . .
C28 C 0.05487(7) 0.14902(7) 0.5733(2) 0.0464(7) Uani 1 1 d . . .
C29 C 0.04993(7) 0.13609(8) 0.6572(2) 0.0550(8) Uani 1 1 d . . .
C30 C 0.03576(8) 0.10034(9) 0.6698(3) 0.0659(9) Uani 1 1 d . . .
H30A H 0.0322 0.0915 0.7267 0.079 Uiso 1 1 calc R . .
C31 C 0.02689(8) 0.07765(8) 0.6021(3) 0.0694(10) Uani 1 1 d . . .
H31A H 0.0172 0.0534 0.6122 0.083 Uiso 1 1 calc R . .
C32 C 0.03211(8) 0.09016(7) 0.5202(3) 0.0613(9) Uani 1 1 d . . .
H32A H 0.0262 0.0744 0.4735 0.074 Uiso 1 1 calc R . .
C33 C 0.04601(7) 0.12559(7) 0.5035(2) 0.0509(7) Uani 1 1 d . . .
C34 C 0.05291(8) 0.13795(7) 0.4117(2) 0.0570(8) Uani 1 1 d . . .
H34A H 0.0557 0.1617 0.4103 0.068 Uiso 1 1 calc R . .
C35 C 0.02316(11) 0.11493(10) 0.3507(3) 0.0865(12) Uani 1 1 d . . .
H35A H 0.0015 0.1132 0.3714 0.130 Uiso 1 1 calc R . .
H35B H 0.0205 0.0916 0.3486 0.130 Uiso 1 1 calc R . .
H35C H 0.0284 0.1252 0.2932 0.130 Uiso 1 1 calc R . .
C36 C 0.08735(10) 0.14131(9) 0.3809(3) 0.0758(11) Uani 1 1 d . . .
H36A H 0.1060 0.1562 0.4207 0.114 Uiso 1 1 calc R . .
H36B H 0.0929 0.1517 0.3235 0.114 Uiso 1 1 calc R . .
H36C H 0.0851 0.1182 0.3789 0.114 Uiso 1 1 calc R . .
C37 C 0.05911(10) 0.15912(10) 0.7361(2) 0.0657(9) Uani 1 1 d . . .
H37A H 0.0705 0.1839 0.7168 0.079 Uiso 1 1 calc R . .
C38 C 0.02647(13) 0.15092(13) 0.7870(3) 0.0947(14) Uani 1 1 d . . .
H38A H 0.0102 0.1537 0.7499 0.142 Uiso 1 1 calc R . .
H38B H 0.0329 0.1669 0.8358 0.142 Uiso 1 1 calc R . .
H38C H 0.0154 0.1269 0.8081 0.142 Uiso 1 1 calc R . .
C39 C 0.08482(12) 0.15487(12) 0.7941(3) 0.0878(12) Uani 1 1 d . . .
H39A H 0.1057 0.1601 0.7612 0.132 Uiso 1 1 calc R . .
H39B H 0.0738 0.1309 0.8154 0.132 Uiso 1 1 calc R . .
H39C H 0.0913 0.1709 0.8428 0.132 Uiso 1 1 calc R . .
C1T_1 C -0.06819(17) 0.32449(18) 0.4774(4) 0.071(2) Uiso 0.40 1 d PGDU A 1
C2T_1 C -0.0407(2) 0.3473(2) 0.5294(4) 0.082(3) Uiso 0.40 1 d PGDU A 1
H2T_1 H -0.0447 0.3496 0.5883 0.099 Uiso 0.40 1 calc PR A 1
C3T_1 C -0.00748(18) 0.3667(2) 0.4952(6) 0.092(4) Uiso 0.40 1 d PGDU A 1
H3T_1 H 0.0113 0.3823 0.5308 0.110 Uiso 0.40 1 calc PR A 1
C4T_1 C -0.00168(18) 0.3634(2) 0.4091(6) 0.092(4) Uiso 0.40 1 d PGDU A 1
H4T_1 H 0.0210 0.3766 0.3857 0.110 Uiso 0.40 1 calc PR A 1
C5T_1 C -0.0291(2) 0.3405(2) 0.3571(4) 0.098(4) Uiso 0.40 1 d PGDU A 1
H5T_1 H -0.0252 0.3382 0.2982 0.117 Uiso 0.40 1 calc PR A 1
C6T_1 C -0.0624(2) 0.3211(2) 0.3913(4) 0.114(4) Uiso 0.40 1 d PGDU A 1
H6T_1 H -0.0811 0.3055 0.3557 0.137 Uiso 0.40 1 calc PR A 1
C7T_1 C -0.10430(19) 0.3034(3) 0.5146(6) 0.110(5) Uiso 0.40 1 d PGDU A 1
H7T1_1 H -0.1204 0.2888 0.4696 0.165 Uiso 0.20 1 calc PR A 1
H7T2_1 H -0.1119 0.3191 0.5374 0.165 Uiso 0.20 1 calc PR A 1
H7T3_1 H -0.1040 0.2886 0.5609 0.165 Uiso 0.20 1 calc PR A 1
H7T4_1 H -0.1038 0.3089 0.5756 0.165 Uiso 0.20 1 calc PR A 1
H7T5_1 H -0.1123 0.2785 0.5079 0.165 Uiso 0.20 1 calc PR A 1
H7T6_1 H -0.1202 0.3090 0.4843 0.165 Uiso 0.20 1 calc PR A 1
C1T_2 C -0.08417(16) 0.31740(17) 0.4678(4) 0.073(3) Uiso 0.40 1 d PGDU B 2
C2T_2 C -0.05423(17) 0.3364(2) 0.5165(3) 0.058(3) Uiso 0.40 1 d PGDU B 2
H2T_2 H -0.0557 0.3361 0.5773 0.070 Uiso 0.40 1 calc PR B 2
C3T_2 C -0.02220(16) 0.3558(2) 0.4762(5) 0.088(3) Uiso 0.40 1 d PGDU B 2
H3T_2 H -0.0017 0.3688 0.5095 0.105 Uiso 0.40 1 calc PR B 2
C4T_2 C -0.02011(19) 0.3563(2) 0.3872(5) 0.093(4) Uiso 0.40 1 d PGDU B 2
H4T_2 H 0.0018 0.3696 0.3597 0.112 Uiso 0.40 1 calc PR B 2
C5T_2 C -0.0501(2) 0.3373(3) 0.3385(4) 0.125(5) Uiso 0.40 1 d PGDU B 2
H5T_2 H -0.0486 0.3376 0.2777 0.151 Uiso 0.40 1 calc PR B 2
C6T_2 C -0.0821(2) 0.3178(2) 0.3788(4) 0.110(4) Uiso 0.40 1 d PGDU B 2
H6T_2 H -0.1025 0.3049 0.3455 0.132 Uiso 0.40 1 calc PR B 2
C7T_2 C -0.11896(18) 0.2963(3) 0.5116(6) 0.112(4) Uiso 0.40 1 d PGDU B 2
H7T1_2 H -0.1372 0.2846 0.4682 0.168 Uiso 0.20 1 calc PR B 2
H7T2_2 H -0.1240 0.3117 0.5461 0.168 Uiso 0.20 1 calc PR B 2
H7T3_2 H -0.1183 0.2788 0.5489 0.168 Uiso 0.20 1 calc PR B 2
H7T4_2 H -0.1158 0.2988 0.5739 0.168 Uiso 0.20 1 calc PR B 2
H7T5_2 H -0.1290 0.2717 0.4960 0.168 Uiso 0.20 1 calc PR B 2
H7T6_2 H -0.1347 0.3046 0.4932 0.168 Uiso 0.20 1 calc PR B 2
C1T_3 C -0.0360(5) 0.3464(5) 0.4448(12) 0.059(8) Uiso 0.10 1 d PGDU C 3
C2T_3 C -0.0542(6) 0.3315(9) 0.5200(12) 0.10(2) Uiso 0.10 1 d PGDU C 3
H2T_3 H -0.0421 0.3359 0.5729 0.124 Uiso 0.10 1 calc PR C 3
C3T_3 C -0.0902(6) 0.3101(9) 0.5179(17) 0.086(12) Uiso 0.10 1 d PGDU C 3
H3T_3 H -0.1026 0.2998 0.5693 0.104 Uiso 0.10 1 calc PR C 3
C4T_3 C -0.1079(5) 0.3036(7) 0.440(2) 0.076(10) Uiso 0.10 1 d PGDU C 3
H4T_3 H -0.1325 0.2890 0.4390 0.091 Uiso 0.10 1 calc PR C 3
C5T_3 C -0.0897(6) 0.3186(11) 0.3653(17) 0.15(2) Uiso 0.10 1 d PGDU C 3
H5T_3 H -0.1018 0.3142 0.3124 0.175 Uiso 0.10 1 calc PR C 3
C6T_3 C -0.0538(6) 0.3400(10) 0.3674(12) 0.121(18) Uiso 0.10 1 d PGDU C 3
H6T_3 H -0.0413 0.3502 0.3160 0.145 Uiso 0.10 1 calc PR C 3
C7T_3 C 0.0030(5) 0.3697(6) 0.4472(18) 0.044(6) Uiso 0.10 1 d PGDU C 3
H7T1_3 H 0.0116 0.3780 0.3891 0.065 Uiso 0.05 1 calc PR C 3
H7T2_3 H 0.0137 0.3566 0.4692 0.065 Uiso 0.05 1 calc PR C 3
H7T3_3 H 0.0090 0.3896 0.4848 0.065 Uiso 0.05 1 calc PR C 3
H7T4_3 H 0.0113 0.3715 0.5063 0.065 Uiso 0.05 1 calc PR C 3
H7T5_3 H 0.0092 0.3929 0.4262 0.065 Uiso 0.05 1 calc PR C 3
H7T6_3 H 0.0139 0.3598 0.4107 0.065 Uiso 0.05 1 calc PR C 3
C1T_4 C -0.0736(5) 0.3255(5) 0.4263(12) 0.068(9) Uiso 0.10 1 d PGDU D 4
C2T_4 C -0.0721(6) 0.3248(6) 0.5153(12) 0.035(5) Uiso 0.10 1 d PGDU D 4
H2T_4 H -0.0929 0.3126 0.5478 0.043 Uiso 0.10 1 calc PR D 4
C3T_4 C -0.0401(7) 0.3420(9) 0.5567(13) 0.16(2) Uiso 0.10 1 d PGDU D 4
H3T_4 H -0.0390 0.3415 0.6175 0.189 Uiso 0.10 1 calc PR D 4
C4T_4 C -0.0096(6) 0.3598(8) 0.509(2) 0.17(3) Uiso 0.10 1 d PGDU D 4
H4T_4 H 0.0122 0.3715 0.5374 0.205 Uiso 0.10 1 calc PR D 4
C5T_4 C -0.0112(5) 0.3605(7) 0.420(2) 0.046(7) Uiso 0.10 1 d PGDU D 4
H5T_4 H 0.0096 0.3727 0.3876 0.055 Uiso 0.10 1 calc PR D 4
C6T_4 C -0.0432(6) 0.3433(7) 0.3787(13) 0.086(12) Uiso 0.10 1 d PGDU D 4
H6T_4 H -0.0443 0.3438 0.3179 0.103 Uiso 0.10 1 calc PR D 4
C7T_4 C -0.1084(6) 0.3068(9) 0.3813(18) 0.088(12) Uiso 0.10 1 d PGDU D 4
H7T1_4 H -0.1048 0.3099 0.3192 0.131 Uiso 0.05 1 calc PR D 4
H7T2_4 H -0.1229 0.3165 0.4003 0.131 Uiso 0.05 1 calc PR D 4
H7T3_4 H -0.1201 0.2820 0.3952 0.131 Uiso 0.05 1 calc PR D 4
H7T4_4 H -0.1270 0.2957 0.4240 0.131 Uiso 0.05 1 calc PR D 4
H7T5_4 H -0.1090 0.2891 0.3428 0.131 Uiso 0.05 1 calc PR D 4
H7T6_4 H -0.1118 0.3236 0.3479 0.131 Uiso 0.05 1 calc PR D 4
C1T_5 C 0.0520(3) 0.1805(4) 1.0617(10) 0.145(7) Uiso 0.35 1 d PGDU E 1
C2T_5 C 0.0505(4) 0.1499(3) 1.0886(13) 0.147(7) Uiso 0.35 1 d PGDU E 1
H2T_5 H 0.0286 0.1295 1.0971 0.176 Uiso 0.35 1 calc PR E 1
C3T_5 C 0.0810(5) 0.1491(4) 1.1029(14) 0.159(9) Uiso 0.35 1 d PGDU E 1
H3T_5 H 0.0800 0.1282 1.1213 0.191 Uiso 0.35 1 calc PR E 1
C4T_5 C 0.1131(4) 0.1790(5) 1.0905(12) 0.117(6) Uiso 0.35 1 d PGDU E 1
H4T_5 H 0.1339 0.1785 1.1003 0.141 Uiso 0.35 1 calc PR E 1
C5T_5 C 0.1146(3) 0.2096(4) 1.0636(9) 0.101(4) Uiso 0.35 1 d PGDU E 1
H5T_5 H 0.1365 0.2300 1.0551 0.121 Uiso 0.35 1 calc PR E 1
C6T_5 C 0.0841(4) 0.2103(3) 1.0493(8) 0.084(4) Uiso 0.35 1 d PGDU E 1
H6T_5 H 0.0851 0.2313 1.0309 0.101 Uiso 0.35 1 calc PR E 1
C7T_5 C 0.0188(4) 0.1813(8) 1.0461(16) 0.256(18) Uiso 0.35 1 d PGDU E 1
H7T1_5 H 0.0246 0.2047 1.0277 0.384 Uiso 0.18 1 calc PR E 1
H7T2_5 H 0.0052 0.1753 1.0992 0.384 Uiso 0.18 1 calc PR E 1
H7T3_5 H 0.0052 0.1644 1.0013 0.384 Uiso 0.18 1 calc PR E 1
H7T4_5 H -0.0012 0.1583 1.0578 0.384 Uiso 0.18 1 calc PR E 1
H7T5_5 H 0.0181 0.1876 0.9863 0.384 Uiso 0.18 1 calc PR E 1
H7T6_5 H 0.0181 0.1985 1.0841 0.384 Uiso 0.18 1 calc PR E 1
C1T_6 C 0.0509(3) 0.1661(4) 1.0767(11) 0.137(7) Uiso 0.35 1 d PGDU F 2
C2T_6 C 0.0686(5) 0.1488(3) 1.0987(15) 0.156(8) Uiso 0.35 1 d PGDU F 2
H2T_6 H 0.0560 0.1250 1.1148 0.187 Uiso 0.35 1 calc PR F 2
C3T_6 C 0.1048(5) 0.1663(5) 1.0971(16) 0.177(14) Uiso 0.35 1 d PGDU F 2
H3T_6 H 0.1169 0.1545 1.1121 0.212 Uiso 0.35 1 calc PR F 2
C4T_6 C 0.1232(3) 0.2012(5) 1.0737(12) 0.114(5) Uiso 0.35 1 d PGDU F 2
H4T_6 H 0.1479 0.2132 1.0726 0.137 Uiso 0.35 1 calc PR F 2
C5T_6 C 0.1055(5) 0.2185(3) 1.0517(12) 0.133(6) Uiso 0.35 1 d PGDU F 2
H5T_6 H 0.1181 0.2424 1.0356 0.160 Uiso 0.35 1 calc PR F 2
C6T_6 C 0.0693(5) 0.2010(5) 1.0533(12) 0.164(10) Uiso 0.35 1 d PGDU F 2
H6T_6 H 0.0572 0.2128 1.0383 0.197 Uiso 0.35 1 calc PR F 2
C7T_6 C 0.0116(3) 0.1470(8) 1.0784(18) 0.221(13) Uiso 0.35 1 d PGDU F 2
H7T1_6 H 0.0034 0.1629 1.0614 0.332 Uiso 0.18 1 calc PR F 2
H7T2_6 H 0.0034 0.1384 1.1366 0.332 Uiso 0.18 1 calc PR F 2
H7T3_6 H 0.0025 0.1274 1.0385 0.332 Uiso 0.18 1 calc PR F 2
H7T4_6 H 0.0029 0.1229 1.0962 0.332 Uiso 0.18 1 calc PR F 2
H7T5_6 H 0.0028 0.1474 1.0210 0.332 Uiso 0.18 1 calc PR F 2
H7T6_6 H 0.0037 0.1585 1.1191 0.332 Uiso 0.18 1 calc PR F 2
C1T_7 C 0.1021(5) 0.1904(5) 1.0714(12) 0.063(6) Uiso 0.15 1 d PGDU G 3
C2T_7 C 0.0724(5) 0.1919(6) 1.0508(17) 0.070(7) Uiso 0.15 1 d PGDU G 3
H2T_7 H 0.0744 0.2131 1.0309 0.084 Uiso 0.15 1 calc PR G 3
C3T_7 C 0.0397(5) 0.1625(9) 1.059(2) 0.154(17) Uiso 0.15 1 d PGDU G 3
H3T_7 H 0.0194 0.1636 1.0452 0.184 Uiso 0.15 1 calc PR G 3
C4T_7 C 0.0367(7) 0.1315(7) 1.088(3) 0.21(2) Uiso 0.15 1 d PGDU G 3
H4T_7 H 0.0144 0.1114 1.0941 0.249 Uiso 0.15 1 calc PR G 3
C5T_7 C 0.0664(10) 0.1299(6) 1.109(4) 0.23(2) Uiso 0.15 1 d PGDU G 3
H5T_7 H 0.0643 0.1087 1.1288 0.279 Uiso 0.15 1 calc PR G 3
C6T_7 C 0.0991(8) 0.1594(7) 1.100(3) 0.16(2) Uiso 0.15 1 d PGDU G 3
H6T_7 H 0.1193 0.1583 1.1145 0.196 Uiso 0.15 1 calc PR G 3
C7T_7 C 0.1376(5) 0.2223(7) 1.062(2) 0.108(11) Uiso 0.15 1 d PGDU G 3
H7T1_7 H 0.1555 0.2168 1.0792 0.162 Uiso 0.07 1 calc PR G 3
H7T2_7 H 0.1390 0.2409 1.0990 0.162 Uiso 0.07 1 calc PR G 3
H7T3_7 H 0.1412 0.2301 1.0023 0.162 Uiso 0.07 1 calc PR G 3
H7T4_7 H 0.1350 0.2418 1.0411 0.162 Uiso 0.07 1 calc PR G 3
H7T5_7 H 0.1515 0.2176 1.0213 0.162 Uiso 0.07 1 calc PR G 3
H7T6_7 H 0.1492 0.2284 1.1181 0.162 Uiso 0.07 1 calc PR G 3
C1T_8 C 0.0852(7) 0.1949(7) 1.0609(18) 0.084(8) Uiso 0.15 1 d PGDU H 4
C2T_8 C 0.0555(9) 0.1964(8) 1.041(2) 0.139(15) Uiso 0.15 1 d PGDU H 4
H2T_8 H 0.0574 0.2171 1.0182 0.166 Uiso 0.15 1 calc PR H 4
C3T_8 C 0.0228(7) 0.1674(11) 1.054(3) 0.147(15) Uiso 0.15 1 d PGDU H 4
H3T_8 H 0.0024 0.1684 1.0407 0.176 Uiso 0.15 1 calc PR H 4
C4T_8 C 0.0199(8) 0.1370(9) 1.088(3) 0.155(17) Uiso 0.15 1 d PGDU H 4
H4T_8 H -0.0024 0.1173 1.0968 0.186 Uiso 0.15 1 calc PR H 4
C5T_8 C 0.0497(11) 0.1356(7) 1.108(3) 0.181(19) Uiso 0.15 1 d PGDU H 4
H5T_8 H 0.0477 0.1148 1.1303 0.217 Uiso 0.15 1 calc PR H 4
C6T_8 C 0.0824(9) 0.1645(9) 1.094(2) 0.129(13) Uiso 0.15 1 d PGDU H 4
H6T_8 H 0.1027 0.1635 1.1078 0.155 Uiso 0.15 1 calc PR H 4
C7T_8 C 0.1207(8) 0.2264(10) 1.046(3) 0.41(6) Uiso 0.15 1 d PGDU H 4
H7T1_8 H 0.1387 0.2209 1.0636 0.612 Uiso 0.07 1 calc PR H 4
H7T2_8 H 0.1230 0.2459 1.0806 0.612 Uiso 0.07 1 calc PR H 4
H7T3_8 H 0.1235 0.2326 0.9854 0.612 Uiso 0.07 1 calc PR H 4
H7T4_8 H 0.1181 0.2454 1.0228 0.612 Uiso 0.07 1 calc PR H 4
H7T5_8 H 0.1339 0.2204 1.0059 0.612 Uiso 0.07 1 calc PR H 4
H7T6_8 H 0.1333 0.2337 1.1010 0.612 Uiso 0.07 1 calc PR H 4
C1T_9 C -0.0300(13) 0.0038(11) 0.915(3) 0.136(18) Uiso 0.10 1 d PGDU I -1
C2T_9 C -0.0481(10) -0.0319(10) 0.900(3) 0.11(2) Uiso 0.10 1 d PGDU I -1
H2T_9 H -0.0685 -0.0465 0.9323 0.138 Uiso 0.10 1 calc PR I -1
C3T_9 C -0.0365(8) -0.0462(7) 0.838(3) 0.137(18) Uiso 0.10 1 d PGDU I -1
H3T_9 H -0.0488 -0.0706 0.8282 0.165 Uiso 0.10 1 calc PR I -1
C4T_9 C -0.0067(8) -0.0249(9) 0.791(2) 0.079(11) Uiso 0.10 1 d PGDU I -1
H4T_9 H 0.0013 -0.0347 0.7488 0.095 Uiso 0.10 1 calc PR I -1
C5T_9 C 0.0114(8) 0.0108(8) 0.806(2) 0.086(14) Uiso 0.10 1 d PGDU I -1
H5T_9 H 0.0318 0.0254 0.7736 0.104 Uiso 0.10 1 calc PR I -1
C6T_9 C -0.0002(12) 0.0251(7) 0.868(3) 0.128(18) Uiso 0.10 1 d PGDU I -1
H6T_9 H 0.0122 0.0495 0.8777 0.154 Uiso 0.10 1 calc PR I -1
C7T_9 C -0.043(2) 0.0193(17) 0.982(5) 0.32(6) Uiso 0.10 1 d PGDU I -1
H7T1_9 H -0.0271 0.0446 0.9841 0.476 Uiso 0.05 1 calc PR I -1
H7T2_9 H -0.0430 0.0092 1.0381 0.476 Uiso 0.05 1 calc PR I -1
H7T3_9 H -0.0663 0.0143 0.9674 0.476 Uiso 0.05 1 calc PR I -1
H7T4_9 H -0.0638 0.0008 1.0090 0.476 Uiso 0.05 1 calc PR I -1
H7T5_9 H -0.0479 0.0362 0.9550 0.476 Uiso 0.05 1 calc PR I -1
H7T6_9 H -0.0246 0.0311 1.0257 0.476 Uiso 0.05 1 calc PR I -1
C1T_10 C -0.0189(15) -0.0384(14) 0.926(3) 0.11(2) Uiso 0.07 1 d PGDU J -2
C2T_10 C -0.0441(12) -0.0304(13) 0.901(4) 0.09(2) Uiso 0.07 1 d PGDU J -2
H2T_10 H -0.0658 -0.0405 0.9302 0.113 Uiso 0.07 1 calc PR J -2
C3T_10 C -0.0376(13) -0.0076(14) 0.833(3) 0.083(15) Uiso 0.07 1 d PGDU J -2
H3T_10 H -0.0549 -0.0021 0.8161 0.099 Uiso 0.07 1 calc PR J -2
C4T_10 C -0.0059(16) 0.0072(14) 0.790(3) 0.084(19) Uiso 0.07 1 d PGDU J -2
H4T_10 H -0.0015 0.0228 0.7441 0.101 Uiso 0.07 1 calc PR J -2
C5T_10 C 0.0193(12) -0.0009(13) 0.815(4) 0.090(17) Uiso 0.07 1 d PGDU J -2
H5T_10 H 0.0410 0.0092 0.7862 0.108 Uiso 0.07 1 calc PR J -2
C6T_10 C 0.0128(12) -0.0237(15) 0.883(3) 0.091(17) Uiso 0.07 1 d PGDU J -2
H6T_10 H 0.0301 -0.0292 0.9002 0.110 Uiso 0.07 1 calc PR J -2
C7T_10 C -0.026(3) -0.063(3) 1.000(5) 0.25(6) Uiso 0.07 1 d PGDU J -2
H7T1_10 H -0.0056 -0.0660 1.0087 0.378 Uiso 0.03 1 calc PR J -2
H7T2_10 H -0.0462 -0.0859 0.9861 0.378 Uiso 0.03 1 calc PR J -2
H7T3_10 H -0.0305 -0.0539 1.0517 0.378 Uiso 0.03 1 calc PR J -2
H7T4_10 H -0.0493 -0.0712 1.0223 0.378 Uiso 0.03 1 calc PR J -2
H7T5_10 H -0.0087 -0.0513 1.0449 0.378 Uiso 0.03 1 calc PR J -2
H7T6_10 H -0.0244 -0.0833 0.9793 0.378 Uiso 0.03 1 calc PR J -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'
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'
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
O3 S1 O2 113.49(12) . .
O3 S1 O1 113.14(12) . .
O2 S1 O1 108.43(11) . .
O3 S1 C2 108.92(16) . .
O2 S1 C2 106.74(14) . .
O1 S1 C2 105.64(14) . .
O5 S2 O6 113.43(16) . .
O5 S2 O4 114.03(14) . .
O6 S2 O4 104.51(12) . .
O5 S2 C3 111.3(2) . .
O6 S2 C3 106.36(15) . .
O4 S2 C3 106.60(14) . .
N3 Al2 O4 119.34(9) . .
N3 Al2 N2 113.67(11) . .
O4 Al2 N2 112.40(9) . .
N3 Al2 O1 105.01(10) . .
O4 Al2 O1 98.24(9) . .
N2 Al2 O1 105.59(10) . .
N3 Al2 Al3 36.73(7) . .
O4 Al2 Al3 153.57(7) . .
N2 Al2 Al3 92.26(7) . .
O1 Al2 Al3 83.36(6) . .
O6 Al3 N1 115.33(10) 11_556 .
O6 Al3 N3 116.89(10) 11_556 .
N1 Al3 N3 114.24(10) . .
O6 Al3 O2 96.49(10) 11_556 .
N1 Al3 O2 108.75(10) . .
N3 Al3 O2 102.13(10) . .
O6 Al3 Al2 150.21(8) 11_556 .
N1 Al3 Al2 92.93(7) . .
N3 Al3 Al2 36.45(7) . .
O2 Al3 Al2 82.15(6) . .
S1 O1 Al2 131.77(12) . .
S1 O2 Al3 131.99(11) . .
S2 O4 Al2 139.47(13) . .
S2 O6 Al3 157.63(16) . 12_556
C4 N1 Al3 126.10(17) . .
C4 N1 Al1 114.13(17) . .
Al3 N1 Al1 119.16(12) . .
C16 N2 Al1 120.33(17) . .
C16 N2 Al2 118.80(17) . .
Al1 N2 Al2 119.95(11) . .
C28 N3 Al2 126.62(16) . .
C28 N3 Al3 126.12(16) . .
Al2 N3 Al3 106.83(11) . .
N2 Al1 N1 115.66(10) . .
N2 Al1 C1 122.35(13) . .
N1 Al1 C1 121.85(13) . .
C9 C4 C5 119.3(3) . .
C9 C4 N1 121.1(3) . .
C5 C4 N1 119.5(3) . .
C6 C5 C4 119.1(3) . .
C6 C5 C13 119.2(3) . .
C4 C5 C13 121.7(3) . .
C7 C6 C5 121.0(4) . .
C8 C7 C6 120.0(3) . .
C7 C8 C9 121.8(4) . .
C8 C9 C4 118.7(3) . .
C8 C9 C10 117.9(3) . .
C4 C9 C10 123.4(3) . .
C9 C10 C11 111.6(3) . .
C9 C10 C12 113.3(3) . .
C11 C10 C12 109.8(3) . .
C5 C13 C15 111.3(4) . .
C5 C13 C14 114.4(3) . .
C15 C13 C14 109.9(3) . .
C17 C16 C21 118.8(2) . .
C17 C16 N2 121.9(2) . .
C21 C16 N2 119.3(2) . .
C18 C17 C16 119.3(3) . .
C18 C17 C25 117.6(3) . .
C16 C17 C25 123.1(2) . .
C19 C18 C17 121.7(3) . .
C20 C19 C18 119.2(3) . .
C19 C20 C21 121.6(3) . .
C20 C21 C16 119.3(3) . .
C20 C21 C22 119.8(3) . .
C16 C21 C22 120.9(2) . .
C27 C25 C17 111.4(3) . .
C27 C25 C26 109.9(3) . .
C17 C25 C26 111.4(3) . .
C23 C22 C21 109.8(3) . .
C23 C22 C24 111.3(3) . .
C21 C22 C24 113.6(3) . .
C29 C28 C33 119.1(3) . .
C29 C28 N3 121.0(3) . .
C33 C28 N3 119.9(3) . .
C30 C29 C28 119.1(3) . .
C30 C29 C37 117.8(3) . .
C28 C29 C37 123.1(3) . .
C31 C30 C29 121.7(3) . .
C32 C31 C30 119.5(3) . .
C31 C32 C33 121.4(3) . .
C32 C33 C28 119.2(3) . .
C32 C33 C34 118.7(3) . .
C28 C33 C34 122.0(2) . .
C33 C34 C35 113.3(3) . .
C33 C34 C36 110.1(3) . .
C35 C34 C36 110.8(3) . .
C29 C37 C38 110.9(3) . .
C29 C37 C39 111.1(3) . .
C38 C37 C39 109.7(3) . .
C2T_1 C1T_1 C6T_1 120.0 . .
C2T_1 C1T_1 C7T_1 120.0 . .
C6T_1 C1T_1 C7T_1 120.0 . .
C1T_1 C2T_1 C3T_1 120.0 . .
C4T_1 C3T_1 C2T_1 120.0 . .
C5T_1 C4T_1 C3T_1 120.0 . .
C4T_1 C5T_1 C6T_1 120.0 . .
C5T_1 C6T_1 C1T_1 120.0 . .
C2T_2 C1T_2 C6T_2 120.0 . .
C2T_2 C1T_2 C7T_2 120.0 . .
C6T_2 C1T_2 C7T_2 120.0 . .
C1T_2 C2T_2 C3T_2 120.0 . .
C4T_2 C3T_2 C2T_2 120.0 . .
C5T_2 C4T_2 C3T_2 120.0 . .
C4T_2 C5T_2 C6T_2 120.0 . .
C5T_2 C6T_2 C1T_2 120.0 . .
C2T_3 C1T_3 C6T_3 120.0 . .
C2T_3 C1T_3 C7T_3 120.0 . .
C6T_3 C1T_3 C7T_3 120.0 . .
C3T_3 C2T_3 C1T_3 120.0 . .
C2T_3 C3T_3 C4T_3 120.0 . .
C5T_3 C4T_3 C3T_3 120.0 . .
C6T_3 C5T_3 C4T_3 120.0 . .
C5T_3 C6T_3 C1T_3 120.0 . .
C2T_4 C1T_4 C6T_4 120.0 . .
C2T_4 C1T_4 C7T_4 120.0 . .
C6T_4 C1T_4 C7T_4 120.0 . .
C1T_4 C2T_4 C3T_4 120.0 . .
C4T_4 C3T_4 C2T_4 120.0 . .
C3T_4 C4T_4 C5T_4 120.0 . .
C6T_4 C5T_4 C4T_4 120.0 . .
C5T_4 C6T_4 C1T_4 120.0 . .
C2T_5 C1T_5 C6T_5 120.0 . .
C2T_5 C1T_5 C7T_5 120.0 . .
C6T_5 C1T_5 C7T_5 120.0 . .
C1T_5 C2T_5 C3T_5 120.0 . .
C2T_5 C3T_5 C4T_5 120.0 . .
C5T_5 C4T_5 C3T_5 120.0 . .
C4T_5 C5T_5 C6T_5 120.0 . .
C5T_5 C6T_5 C1T_5 120.0 . .
C2T_6 C1T_6 C6T_6 120.0 . .
C2T_6 C1T_6 C7T_6 120.0 . .
C6T_6 C1T_6 C7T_6 120.0 . .
C1T_6 C2T_6 C3T_6 120.0 . .
C2T_6 C3T_6 C4T_6 120.0 . .
C5T_6 C4T_6 C3T_6 120.0 . .
C6T_6 C5T_6 C4T_6 120.0 . .
C5T_6 C6T_6 C1T_6 120.0 . .
C2T_7 C1T_7 C6T_7 120.0 . .
C2T_7 C1T_7 C7T_7 120.0 . .
C6T_7 C1T_7 C7T_7 120.0 . .
C1T_7 C2T_7 C3T_7 120.0 . .
C4T_7 C3T_7 C2T_7 120.0 . .
C3T_7 C4T_7 C5T_7 120.0 . .
C6T_7 C5T_7 C4T_7 120.0 . .
C5T_7 C6T_7 C1T_7 120.0 . .
C2T_8 C1T_8 C6T_8 120.0 . .
C2T_8 C1T_8 C7T_8 120.0 . .
C6T_8 C1T_8 C7T_8 120.0 . .
C1T_8 C2T_8 C3T_8 120.0 . .
C4T_8 C3T_8 C2T_8 120.0 . .
C3T_8 C4T_8 C5T_8 120.0 . .
C6T_8 C5T_8 C4T_8 120.0 . .
C5T_8 C6T_8 C1T_8 120.0 . .
C2T_9 C1T_9 C6T_9 120.0 . .
C2T_9 C1T_9 C7T_9 120.0 . .
C6T_9 C1T_9 C7T_9 120.0 . .
C3T_9 C2T_9 C1T_9 120.0 . .
C2T_9 C3T_9 C4T_9 120.0 . .
C5T_9 C4T_9 C3T_9 120.0 . .
C6T_9 C5T_9 C4T_9 120.0 . .
C5T_9 C6T_9 C1T_9 120.0 . .
C2T_10 C1T_10 C6T_10 120.0 . .
C2T_10 C1T_10 C7T_10 120.0 . .
C6T_10 C1T_10 C7T_10 120.0 . .
C1T_10 C2T_10 C3T_10 120.0 . .
C4T_10 C3T_10 C2T_10 120.0 . .
C5T_10 C4T_10 C3T_10 120.0 . .
C4T_10 C5T_10 C6T_10 120.0 . .
C5T_10 C6T_10 C1T_10 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O3 1.418(2) .
S1 O2 1.490(2) .
S1 O1 1.4923(18) .
S1 C2 1.743(3) .
S2 O5 1.406(3) .
S2 O6 1.476(2) .
S2 O4 1.493(2) .
S2 C3 1.733(3) .
Al2 N3 1.793(2) .
Al2 O4 1.8065(18) .
Al2 N2 1.807(2) .
Al2 O1 1.862(2) .
Al2 Al3 2.8887(10) .
Al3 O6 1.780(2) 11_556
Al3 N1 1.803(2) .
Al3 N3 1.805(2) .
Al3 O2 1.874(2) .
O6 Al3 1.780(2) 12_556
N1 C4 1.443(3) .
N1 Al1 1.810(2) .
N2 C16 1.436(3) .
N2 Al1 1.796(2) .
N3 C28 1.442(3) .
Al1 C1 1.942(3) .
C4 C9 1.406(4) .
C4 C5 1.413(4) .
C5 C6 1.400(5) .
C5 C13 1.511(5) .
C6 C7 1.368(6) .
C7 C8 1.363(6) .
C8 C9 1.398(4) .
C9 C10 1.504(5) .
C10 C11 1.518(5) .
C10 C12 1.534(5) .
C13 C15 1.521(6) .
C13 C14 1.530(5) .
C16 C17 1.413(4) .
C16 C21 1.416(4) .
C17 C18 1.396(4) .
C17 C25 1.520(4) .
C18 C19 1.377(4) .
C19 C20 1.376(5) .
C20 C21 1.397(4) .
C21 C22 1.516(4) .
C25 C27 1.509(5) .
C25 C26 1.526(5) .
C22 C23 1.512(5) .
C22 C24 1.525(4) .
C28 C29 1.400(4) .
C28 C33 1.418(4) .
C29 C30 1.398(4) .
C29 C37 1.519(5) .
C30 C31 1.373(6) .
C31 C32 1.366(5) .
C32 C33 1.396(4) .
C33 C34 1.509(5) .
C34 C35 1.530(5) .
C34 C36 1.536(5) .
C37 C38 1.527(5) .
C37 C39 1.539(5) .
C1T_1 C2T_1 1.3900 .
C1T_1 C6T_1 1.3900 .
C1T_1 C7T_1 1.5099 .
C2T_1 C3T_1 1.3900 .
C3T_1 C4T_1 1.3900 .
C4T_1 C5T_1 1.3900 .
C5T_1 C6T_1 1.3900 .
C1T_2 C2T_2 1.3900 .
C1T_2 C6T_2 1.3900 .
C1T_2 C7T_2 1.5102 .
C2T_2 C3T_2 1.3900 .
C3T_2 C4T_2 1.3900 .
C4T_2 C5T_2 1.3900 .
C5T_2 C6T_2 1.3900 .
C1T_3 C2T_3 1.3900 .
C1T_3 C6T_3 1.3900 .
C1T_3 C7T_3 1.5098 .
C2T_3 C3T_3 1.3900 .
C3T_3 C4T_3 1.3900 .
C4T_3 C5T_3 1.3900 .
C5T_3 C6T_3 1.3900 .
C1T_4 C2T_4 1.3900 .
C1T_4 C6T_4 1.3900 .
C1T_4 C7T_4 1.5100 .
C2T_4 C3T_4 1.3900 .
C3T_4 C4T_4 1.3900 .
C4T_4 C5T_4 1.3900 .
C5T_4 C6T_4 1.3900 .
C1T_5 C2T_5 1.3900 .
C1T_5 C6T_5 1.3900 .
C1T_5 C7T_5 1.5099 .
C2T_5 C3T_5 1.3900 .
C3T_5 C4T_5 1.3900 .
C4T_5 C5T_5 1.3900 .
C5T_5 C6T_5 1.3900 .
C1T_6 C2T_6 1.3900 .
C1T_6 C6T_6 1.3900 .
C1T_6 C7T_6 1.5099 .
C2T_6 C3T_6 1.3900 .
C3T_6 C4T_6 1.3900 .
C4T_6 C5T_6 1.3900 .
C5T_6 C6T_6 1.3900 .
C1T_7 C2T_7 1.3900 .
C1T_7 C6T_7 1.3900 .
C1T_7 C7T_7 1.5098 .
C2T_7 C3T_7 1.3900 .
C3T_7 C4T_7 1.3900 .
C4T_7 C5T_7 1.3900 .
C5T_7 C6T_7 1.3900 .
C1T_8 C2T_8 1.3900 .
C1T_8 C6T_8 1.3900 .
C1T_8 C7T_8 1.5099 .
C2T_8 C3T_8 1.3900 .
C3T_8 C4T_8 1.3900 .
C4T_8 C5T_8 1.3900 .
C5T_8 C6T_8 1.3900 .
C1T_9 C2T_9 1.3900 .
C1T_9 C6T_9 1.3900 .
C1T_9 C7T_9 1.5097 .
C2T_9 C3T_9 1.3900 .
C3T_9 C4T_9 1.3900 .
C4T_9 C5T_9 1.3900 .
C5T_9 C6T_9 1.3900 .
C1T_10 C2T_10 1.3900 .
C1T_10 C6T_10 1.3900 .
C1T_10 C7T_10 1.5100 .
C2T_10 C3T_10 1.3900 .
C3T_10 C4T_10 1.3900 .
C4T_10 C5T_10 1.3900 .
C5T_10 C6T_10 1.3900 .
