#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/48/4334893.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_4334893
loop_
_publ_author_name
'Samangi Abeysinghe'
'Daniel K. Unruh'
'Tori Z. Forbes'
_publ_contact_author_address
;Department of Chemistry
W374 Chemistry Building
The University of Iowa
Iowa City, IA 52242-1294
USA
;
_publ_contact_author_fax         1-319-335-1270
_publ_contact_author_name        'Forbes, Tori M.'
_publ_contact_author_phone       1-319-384-1320
_publ_section_title
;
 Surface Modification of Al30 Keggin-Type Polyaluminum Molecular Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5991
_journal_page_last               5999
_journal_paper_doi               10.1021/ic400321k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C48 H34 Al32 Cl4 N2 O132.5 S10'
_chemical_formula_weight         4084.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-11-28T16:00:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.312(6)
_cell_angle_beta                 105.266(6)
_cell_angle_gamma                106.516(6)
_cell_formula_units_Z            1
_cell_length_a                   13.952(2)
_cell_length_b                   16.319(3)
_cell_length_c                   23.056(4)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.28
_cell_volume                     4805.1(14)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CrystalMaker v2.5.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16894
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       blocky
_exptl_crystal_F_000             2038
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.659
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         16894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2813
_refine_ls_wR_factor_ref         0.3022
_reflns_number_gt                12671
_reflns_number_total             16894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400321k_si_002.cif
_cod_data_source_block           finalal32
_cod_original_cell_volume        4805.1(15)
_cod_original_formula_sum        'C48 H34 Al32 Cl4 N2 O132.50 S10'
_cod_database_code               4334893
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.64059(11) 0.61011(9) 0.31050(6) 0.0217(3) Uani 1 1 d . . .
Al2 Al 0.67584(11) 0.43788(9) 0.11951(6) 0.0231(3) Uani 1 1 d . . .
Al3 Al 0.76093(11) 0.60873(9) 0.19841(6) 0.0228(3) Uani 1 1 d . . .
Al4 Al 0.55964(11) 0.46245(9) 0.36923(6) 0.0230(3) Uani 1 1 d . . .
Al5 Al 0.47737(11) 0.29779(9) 0.29107(6) 0.0249(3) Uani 1 1 d . . .
Al6 Al 0.92395(11) 0.47889(9) 0.36335(6) 0.0238(3) Uani 1 1 d . . .
Al7 Al 0.90438(11) 0.46957(9) 0.23398(6) 0.0253(3) Uani 1 1 d . . .
Al8 Al 0.53204(11) 0.51655(9) 0.16134(6) 0.0224(3) Uani 1 1 d . . .
Al9 Al 0.78533(11) 0.55446(9) 0.40357(6) 0.0225(3) Uani 1 1 d . . .
Al10 Al 0.61762(12) 0.21999(9) 0.24967(7) 0.0273(3) Uani 1 1 d . . .
A111 Al 0.48413(11) 0.29838(9) 0.16627(6) 0.0255(3) Uani 1 1 d . . .
A112 Al 0.63285(11) 0.59349(9) 0.06771(6) 0.0233(3) Uani 1 1 d . . .
A113 Al 0.83936(12) 0.31056(9) 0.28568(7) 0.0270(3) Uani 1 1 d . . .
A114 Al 0.68409(10) 0.43724(8) 0.26419(6) 0.0203(3) Uani 1 1 d . . .
A115 Al 0.37129(11) 0.56960(9) 0.03631(6) 0.0248(3) Uani 1 1 d . . .
Al16 Al 0.85147(13) 0.76539(10) 0.11711(7) 0.0337(4) Uani 1 1 d . A .
O1 O 0.5357(3) 0.5636(2) 0.23654(14) 0.0246(7) Uani 1 1 d . . .
O2 O 0.5834(3) 0.3343(2) 0.12403(14) 0.0260(7) Uani 1 1 d . . .
O3 O 0.7410(3) 0.6475(2) 0.26926(14) 0.0260(7) Uani 1 1 d . . .
O4 O 0.7996(2) 0.4222(2) 0.15926(14) 0.0262(7) Uani 1 1 d . . .
O5 O 0.4584(3) 0.4056(2) 0.16176(14) 0.0262(7) Uani 1 1 d . . .
O6 O 0.8769(3) 0.5746(2) 0.22878(15) 0.0277(7) Uani 1 1 d . . .
O7 O 0.5187(3) 0.1951(2) 0.17308(15) 0.0309(8) Uani 1 1 d . . .
O8 O 0.8980(3) 0.5825(2) 0.37297(14) 0.0252(7) Uani 1 1 d . . .
O9 O 0.5662(3) 0.3502(2) 0.36859(14) 0.0260(7) Uani 1 1 d . . .
O10 O 0.8129(2) 0.4278(2) 0.28294(14) 0.0231(7) Uani 1 1 d . . .
O11 O 0.6763(3) 0.5102(2) 0.43479(14) 0.0252(7) Uani 1 1 d . . .
O12 O 0.9360(3) 0.3685(2) 0.35937(15) 0.0282(7) Uani 1 1 d . . .
O13 O 0.5215(3) 0.2005(2) 0.29298(16) 0.0310(8) Uani 1 1 d . . .
O14 O 0.6725(2) 0.5024(2) 0.32505(13) 0.0218(7) Uani 1 1 d . . .
O15 O 0.3586(3) 0.4559(2) 0.00462(14) 0.0275(7) Uani 1 1 d . . .
O16 O 1.0023(3) 0.5132(2) 0.31122(15) 0.0281(7) Uani 1 1 d . . .
O17 O 0.7495(3) 0.6534(2) 0.38422(14) 0.0241(7) Uani 1 1 d . . .
O18 O 0.5409(3) 0.5686(2) 0.35257(14) 0.0241(7) Uani 1 1 d . . .
O19 O 0.8323(3) 0.4590(2) 0.41082(15) 0.0268(7) Uani 1 1 d . . .
O20 O 0.7312(3) 0.2652(2) 0.31848(15) 0.0295(8) Uani 1 1 d . . .
O21 O 0.5100(2) 0.6162(2) 0.03302(14) 0.0252(7) Uani 1 1 d . . .
O22 O 0.4582(3) 0.4050(2) 0.29903(14) 0.0269(7) Uani 1 1 d . . .
O23 O 0.3888(3) 0.2647(2) 0.21188(14) 0.0276(7) Uani 1 1 d . . .
O24 O 0.7286(3) 0.2504(2) 0.21791(15) 0.0309(8) Uani 1 1 d . . .
O25 O 0.7192(3) 0.7022(2) 0.06853(15) 0.0317(8) Uani 1 1 d . . .
O26 O 0.8720(3) 0.6126(2) 0.48706(15) 0.0300(8) Uani 1 1 d . . .
O27 O 0.5859(3) 0.3342(2) 0.24689(14) 0.0238(7) Uani 1 1 d . . .
O28 O 0.6130(3) 0.7197(2) 0.31129(17) 0.0363(9) Uani 1 1 d . . .
O29 O 0.9253(3) 0.3612(2) 0.24068(15) 0.0297(8) Uani 1 1 d . . .
O30 O 0.8067(4) 0.8586(3) 0.1412(2) 0.0536(11) Uani 1 1 d . . .
O31 O 1.0104(3) 0.5025(3) 0.19353(17) 0.0416(9) Uani 1 1 d . . .
O32 O 0.6667(2) 0.4913(2) 0.19645(13) 0.0218(7) Uani 1 1 d . . .
O33 O 0.2314(3) 0.5343(3) 0.04237(16) 0.0359(9) Uani 1 1 d . . .
O34 O 0.3735(3) 0.2465(2) 0.09222(16) 0.0380(9) Uani 1 1 d . . .
O35 O 0.3783(3) 0.6861(2) 0.06829(16) 0.0367(9) Uani 1 1 d . . .
O36 O 1.0500(3) 0.5185(2) 0.43311(16) 0.0333(8) Uani 1 1 d . . .
O37 O 0.3637(3) 0.2401(2) 0.32210(16) 0.0366(9) Uani 1 1 d . . .
O38 O 0.6294(3) 0.6218(2) 0.15099(14) 0.0252(7) Uani 1 1 d . . .
O39 O 0.4180(3) 0.5463(2) 0.11679(14) 0.0278(7) Uani 1 1 d . . .
O40 O 0.5601(2) 0.4839(2) 0.08590(13) 0.0231(7) Uani 1 1 d . . .
O41 O 0.6807(3) 0.4050(2) 0.04261(14) 0.0268(7) Uani 1 1 d . . .
O42 O 0.7475(2) 0.5600(2) 0.11707(14) 0.0248(7) Uani 1 1 d . . .
O43 O 0.8345(3) 0.7184(2) 0.18624(15) 0.0288(7) Uani 1 1 d . . .
O44 O 0.4720(3) 0.4450(2) 0.42178(16) 0.0322(8) Uani 1 1 d . . .
O45 O 0.6193(3) 0.1014(2) 0.24882(19) 0.0434(10) Uani 1 1 d . . .
O46 O 0.8924(3) 0.2151(2) 0.29529(19) 0.0430(10) Uani 1 1 d . . .
O47 O 0.9129(3) 0.6810(3) 0.09926(18) 0.0451(10) Uani 1 1 d . A .
O48 O 0.8742(4) 0.8182(3) 0.0488(2) 0.0544(11) Uani 1 1 d . . .
N1 N 1.0035(4) 0.8382(4) 0.1591(3) 0.0547(14) Uani 1 1 d . . .
H1 H 1.0040 0.8628 0.1947 0.065 Uiso 1 1 calc R A 1
O49A O 0.9683(11) 0.9276(9) 0.0158(6) 0.083(4) Uiso 0.50 1 d P A 1
C3A C 0.9540(11) 0.8816(8) 0.0557(6) 0.038(3) Uiso 0.50 1 d P A 1
C4A C 1.0308(14) 0.9074(11) 0.1209(8) 0.063(4) Uiso 0.50 1 d P A 1
H4A1 H 1.1017 0.9163 0.1191 0.075 Uiso 0.50 1 calc PR A 1
H4A2 H 1.0275 0.9612 0.1392 0.075 Uiso 0.50 1 calc PR A 1
O49B O 0.9934(10) 0.9007(9) 0.0102(6) 0.076(4) Uiso 0.50 1 d P A 2
C3B C 0.9834(14) 0.8642(11) 0.0558(8) 0.060(4) Uiso 0.50 1 d P A 2
C4B C 1.0508(12) 0.8841(11) 0.1124(7) 0.055(4) Uiso 0.50 1 d P A 2
H4B1 H 1.0724 0.9460 0.1247 0.066 Uiso 0.50 1 calc PR A 2
H4B2 H 1.1126 0.8683 0.1118 0.066 Uiso 0.50 1 calc PR A 2
O50 O 1.0550(5) 0.6353(5) 0.1283(4) 0.102(2) Uani 1 1 d . A .
C1 C 1.0089(5) 0.6921(5) 0.1290(4) 0.0629(19) Uani 1 1 d . . .
C2 C 1.0646(6) 0.7769(6) 0.1715(4) 0.084(3) Uani 1 1 d . A .
H2A H 1.0743 0.7661 0.2133 0.101 Uiso 1 1 calc R . .
H2B H 1.1331 0.8021 0.1662 0.101 Uiso 1 1 calc R . .
S1 S 0.82735(10) 1.27246(8) 0.48431(6) 0.0305(3) Uani 1 1 d . . .
O51 O 0.7421(3) 1.2924(2) 0.44083(16) 0.0341(8) Uani 1 1 d . . .
O52 O 0.8432(3) 1.3093(2) 0.54611(17) 0.0439(10) Uani 1 1 d . . .
O53 O 0.9232(3) 1.2971(2) 0.46614(17) 0.0392(9) Uani 1 1 d . . .
S2 S 0.68186(12) 0.74031(8) 0.51661(6) 0.0353(3) Uani 1 1 d . . .
O54 O 0.6205(4) 0.7181(2) 0.55836(19) 0.0498(11) Uani 1 1 d . . .
O55 O 0.6246(4) 0.7034(2) 0.45440(18) 0.0481(11) Uani 1 1 d . . .
O56 O 0.7803(4) 0.7199(3) 0.5356(2) 0.0594(12) Uani 1 1 d . . .
C5 C 0.7144(4) 0.8535(3) 0.5200(2) 0.0312(11) Uani 1 1 d . . .
C6 C 0.7331(4) 0.9807(3) 0.4712(2) 0.0275(10) Uani 1 1 d . . .
C7 C 0.7032(4) 0.8897(3) 0.4680(2) 0.0278(10) Uani 1 1 d . . .
H7A H 0.6761 0.8548 0.4305 0.033 Uiso 1 1 calc R . .
C8 C 0.7908(4) 1.1591(3) 0.4802(2) 0.0297(11) Uani 1 1 d . . .
C9 C 0.7241(4) 1.0218(3) 0.4181(2) 0.0343(12) Uani 1 1 d . . .
H9A H 0.6993 0.9883 0.3801 0.041 Uiso 1 1 calc R . .
C10 C 0.7733(4) 1.0327(3) 0.5290(2) 0.0275(10) Uani 1 1 d . . .
C11 C 0.8010(4) 1.1234(3) 0.5321(2) 0.0271(10) Uani 1 1 d . . .
H11A H 0.8262 1.1584 0.5696 0.033 Uiso 1 1 calc R . .
C12 C 0.7551(5) 0.9039(3) 0.5775(3) 0.0379(13) Uani 1 1 d . . .
H12A H 0.7623 0.8778 0.6126 0.045 Uiso 1 1 calc R . .
C13 C 0.7510(5) 1.1092(3) 0.4220(2) 0.0373(13) Uani 1 1 d . . .
H13A H 0.7433 1.1355 0.3871 0.045 Uiso 1 1 calc R . .
C14 C 0.7841(5) 0.9921(3) 0.5814(2) 0.0381(13) Uani 1 1 d . . .
H14A H 0.8114 1.0258 0.6194 0.046 Uiso 1 1 calc R . .
C15 C 0.9266(5) 0.8588(4) 0.4289(3) 0.0397(13) Uani 1 1 d . . .
H15A H 0.9038 0.8015 0.4109 0.048 Uiso 1 1 calc R . .
C16 C 0.9615(4) 1.0100(3) 0.4183(2) 0.0358(12) Uani 1 1 d . . .
H16A H 0.9617 1.0525 0.3931 0.043 Uiso 1 1 calc R . .
C17 C 0.9994(4) 1.0334(3) 0.4819(2) 0.0308(11) Uani 1 1 d . . .
C18 C 0.9630(4) 0.8799(3) 0.4908(2) 0.0346(12) Uani 1 1 d . . .
H18A H 0.9630 0.8363 0.5150 0.042 Uiso 1 1 calc R . .
C19 C 0.9244(4) 0.9248(4) 0.3936(2) 0.0363(12) Uani 1 1 d . . .
S3 S 0.86744(17) 0.89733(10) 0.31437(7) 0.0617(5) Uani 1 1 d . . .
O57 O 0.8966(4) 0.9723(3) 0.2863(2) 0.0561(12) Uani 1 1 d . . .
O58 O 0.8923(6) 0.8237(4) 0.2971(2) 0.087(2) Uani 1 1 d . . .
O59 O 0.7499(4) 0.8702(4) 0.3053(2) 0.0723(15) Uani 1 1 d . . .
S4 S 0.4118(2) -0.03607(13) 0.30832(10) 0.0737(6) Uani 1 1 d . . .
O60 O 0.3720(5) 0.0344(4) 0.2842(3) 0.0882(18) Uani 1 1 d . . .
O61 O 0.5111(6) -0.0315(4) 0.2922(3) 0.0923(19) Uani 1 1 d . . .
O62 O 0.3463(7) -0.1206(4) 0.2921(3) 0.117(3) Uani 1 1 d . . .
C20 C 0.4525(6) -0.0068(6) 0.3894(4) 0.079(3) Uani 1 1 d . . .
C21 C 0.4433(7) -0.0686(6) 0.4224(4) 0.080(2) Uiso 1 1 d . . .
H21A H 0.4148 -0.1263 0.4050 0.096 Uiso 1 1 calc R . .
C22 C 0.4900(8) 0.0801(7) 0.4115(5) 0.089(3) Uiso 1 1 d . . .
H22A H 0.4902 0.1202 0.3845 0.107 Uiso 1 1 calc R . .
C23 C 0.4815(5) -0.0422(4) 0.4914(4) 0.0582(18) Uani 1 1 d . . .
C24 C 0.5292(8) 0.1097(7) 0.4762(4) 0.085(3) Uiso 1 1 d . . .
H24A H 0.5581 0.1674 0.4934 0.102 Uiso 1 1 calc R . .
S5A S 1.2514(5) 0.5050(6) 0.2021(3) 0.0591(16) Uani 0.30 1 d P . .
S5B S 1.2250(3) 0.4352(3) 0.19052(13) 0.0689(9) Uani 0.70 1 d P . .
O63 O 1.1917(6) 0.4867(5) 0.1430(3) 0.103(2) Uiso 1 1 d . . .
O64 O 1.2511(5) 0.3621(4) 0.1651(3) 0.0595(17) Uiso 0.70 1 d P . .
O65 O 1.3101(9) 0.4809(7) 0.2378(5) 0.162(4) Uiso 1 1 d . . .
O66 O 1.1441(10) 0.4046(9) 0.2135(6) 0.128(4) Uiso 0.70 1 d P . .
O67 O 1.3377(13) 0.5846(10) 0.2080(7) 0.059(4) Uiso 0.30 1 d P . .
O68 O 1.1905(19) 0.4861(16) 0.2373(11) 0.098(7) Uiso 0.30 1 d P . .
Cl1 Cl 0.7207(3) 0.2290(2) 0.07786(13) 0.0531(9) Uani 0.50 1 d P . .
Cl2 Cl 0.3227(4) 0.5088(4) 0.4410(2) 0.0385(12) Uani 0.25 1 d P . .
Cl3 Cl 1.0094(4) 0.7142(3) 0.3195(2) 0.0355(11) Uani 0.25 1 d P . .
Cl4 Cl 0.7800(5) 1.0618(4) 0.2224(3) 0.0449(13) Uani 0.25 1 d P . .
Cl5 Cl 0.4263(5) 0.2045(5) -0.0112(3) 0.0485(15) Uani 0.25 1 d P . .
Cl6 Cl 1.1581(5) 0.4211(5) 0.3404(3) 0.0555(17) Uani 0.25 1 d P . .
Cl7 Cl 0.2020(6) 0.3365(4) 0.0438(3) 0.063(2) Uani 0.25 1 d P . .
O69 O 0.4525(15) 0.1662(13) -0.0184(9) 0.050(5) Uiso 0.25 1 d P . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 Al1 O1 90.88(15) . .
O3 Al1 O18 177.80(16) . .
O1 Al1 O18 89.38(15) . .
O3 Al1 O17 87.87(15) . .
O1 Al1 O17 177.35(16) . .
O18 Al1 O17 91.78(14) . .
O3 Al1 O28 91.82(16) . .
O1 Al1 O28 92.44(16) . .
O18 Al1 O28 90.34(15) . .
O17 Al1 O28 89.94(16) . .
O3 Al1 O14 94.15(14) . .
O1 Al1 O14 95.50(15) . .
O18 Al1 O14 83.65(14) . .
O17 Al1 O14 82.26(14) . .
O28 Al1 O14 169.98(15) . .
O3 Al1 Al9 91.73(11) . .
O1 Al1 Al9 138.92(12) . .
O18 Al1 Al9 86.64(11) . .
O17 Al1 Al9 38.84(10) . .
O28 Al1 Al9 128.41(13) . .
O14 Al1 Al9 43.43(10) . .
O3 Al1 Al4 139.08(12) . .
O1 Al1 Al4 92.46(11) . .
O18 Al1 Al4 38.72(10) . .
O17 Al1 Al4 86.96(11) . .
O28 Al1 Al4 128.71(13) . .
O14 Al1 Al4 44.94(10) . .
Al9 Al1 Al4 60.53(5) . .
O4 Al2 O2 100.48(16) . .
O4 Al2 O41 95.26(15) . .
O2 Al2 O41 95.13(15) . .
O4 Al2 O42 90.96(15) . .
O2 Al2 O42 165.96(16) . .
O41 Al2 O42 91.86(15) . .
O4 Al2 O40 166.10(16) . .
O2 Al2 O40 91.04(15) . .
O41 Al2 O40 91.39(14) . .
O42 Al2 O40 76.61(14) . .
O4 Al2 O32 90.79(14) . .
O2 Al2 O32 91.43(14) . .
O41 Al2 O32 170.12(16) . .
O42 Al2 O32 80.21(14) . .
O40 Al2 O32 81.09(13) . .
O4 Al2 Al3 84.84(12) . .
O2 Al2 Al3 132.64(12) . .
O41 Al2 Al3 131.54(12) . .
O42 Al2 Al3 39.80(10) . .
O40 Al2 Al3 81.61(10) . .
O32 Al2 Al3 41.24(10) . .
O4 Al2 Al8 132.57(12) . .
O2 Al2 Al8 84.83(11) . .
O41 Al2 Al8 131.50(12) . .
O42 Al2 Al8 81.43(11) . .
O40 Al2 Al8 40.24(9) . .
O32 Al2 Al8 41.79(10) . .
Al3 Al2 Al8 59.85(5) . .
O3 Al3 O6 100.44(16) . .
O3 Al3 O43 94.61(16) . .
O6 Al3 O43 95.70(16) . .
O3 Al3 O42 166.91(16) . .
O6 Al3 O42 90.50(15) . .
O43 Al3 O42 91.38(15) . .
O3 Al3 O38 91.03(15) . .
O6 Al3 O38 166.30(16) . .
O43 Al3 O38 90.75(15) . .
O42 Al3 O38 77.25(14) . .
O3 Al3 O32 91.44(15) . .
O6 Al3 O32 91.28(15) . .
O43 Al3 O32 169.78(15) . .
O42 Al3 O32 81.08(14) . .
O38 Al3 O32 80.89(14) . .
O3 Al3 Al2 132.65(12) . .
O6 Al3 Al2 84.77(12) . .
O43 Al3 Al2 132.01(12) . .
O42 Al3 Al2 40.69(10) . .
O38 Al3 Al2 81.94(11) . .
O32 Al3 Al2 41.22(9) . .
O3 Al3 Al8 84.97(12) . .
O6 Al3 Al8 133.31(12) . .
O43 Al3 Al8 130.36(12) . .
O42 Al3 Al8 82.29(11) . .
O38 Al3 Al8 39.75(10) . .
O32 Al3 Al8 42.04(10) . .
Al2 Al3 Al8 60.24(5) . .
O22 Al4 O11 169.64(17) . .
O22 Al4 O9 77.14(15) . .
O11 Al4 O9 95.76(15) . .
O22 Al4 O18 91.95(15) . .
O11 Al4 O18 94.41(15) . .
O9 Al4 O18 168.17(16) . .
O22 Al4 O44 97.11(16) . .
O11 Al4 O44 90.64(16) . .
O9 Al4 O44 92.30(15) . .
O18 Al4 O44 93.62(15) . .
O22 Al4 O14 93.19(14) . .
O11 Al4 O14 79.74(14) . .
O9 Al4 O14 94.62(14) . .
O18 Al4 O14 81.25(14) . .
O44 Al4 O14 168.66(16) . .
O22 Al4 Al5 38.40(11) . .
O11 Al4 Al5 133.14(12) . .
O9 Al4 Al5 39.37(10) . .
O18 Al4 Al5 129.11(12) . .
O44 Al4 Al5 101.40(12) . .
O14 Al4 Al5 89.62(10) . .
O22 Al4 Al1 92.83(12) . .
O11 Al4 Al1 86.97(11) . .
O9 Al4 Al1 135.38(12) . .
O18 Al4 Al1 39.30(10) . .
O44 Al4 Al1 132.28(12) . .
O14 Al4 Al1 41.95(9) . .
Al5 Al4 Al1 114.53(6) . .
O22 Al4 Al9 135.98(12) . .
O11 Al4 Al9 36.76(10) . .
O9 Al4 Al9 98.35(12) . .
O18 Al4 Al9 86.24(11) . .
O44 Al4 Al9 126.91(13) . .
O14 Al4 Al9 43.03(9) . .
Al5 Al4 Al9 119.29(6) . .
Al1 Al4 Al9 59.57(5) . .
O13 Al5 O22 169.21(17) . .
O13 Al5 O23 95.01(16) . .
O22 Al5 O23 94.25(16) . .
O13 Al5 O9 94.09(16) . .
O22 Al5 O9 76.36(15) . .
O23 Al5 O9 170.23(16) . .
O13 Al5 O37 90.50(17) . .
O22 Al5 O37 94.98(17) . .
O23 Al5 O37 90.32(16) . .
O9 Al5 O37 93.16(16) . .
O13 Al5 O27 81.13(15) . .
O22 Al5 O27 94.75(15) . .
O23 Al5 O27 81.77(14) . .
O9 Al5 O27 96.14(15) . .
O37 Al5 O27 167.89(16) . .
O13 Al5 Al4 131.71(13) . .
O22 Al5 Al4 38.01(11) . .
O23 Al5 Al4 131.34(13) . .
O9 Al5 Al4 38.97(10) . .
O37 Al5 Al4 100.48(13) . .
O27 Al5 Al4 91.63(11) . .
O13 Al5 A111 88.32(12) . .
O22 Al5 A111 95.32(11) . .
O23 Al5 A111 39.56(11) . .
O9 Al5 A111 137.39(12) . .
O37 Al5 A111 129.39(13) . .
O27 Al5 A111 42.22(10) . .
Al4 Al5 A111 117.29(6) . .
O13 Al5 Al10 37.37(11) . .
O22 Al5 Al10 138.12(12) . .
O23 Al5 Al10 86.51(12) . .
O9 Al5 Al10 98.64(12) . .
O37 Al5 Al10 126.90(13) . .
O27 Al5 Al10 43.84(10) . .
Al4 Al5 Al10 120.61(6) . .
A111 Al5 Al10 60.13(5) . .
O8 Al6 O16 94.28(16) . .
O8 Al6 O12 171.81(17) . .
O16 Al6 O12 93.77(16) . .
O8 Al6 O19 76.24(15) . .
O16 Al6 O19 169.35(16) . .
O12 Al6 O19 95.60(16) . .
O8 Al6 O36 91.31(16) . .
O16 Al6 O36 90.67(16) . .
O12 Al6 O36 90.06(15) . .
O19 Al6 O36 94.36(16) . .
O8 Al6 O10 97.62(15) . .
O16 Al6 O10 80.44(14) . .
O12 Al6 O10 82.29(14) . .
O19 Al6 O10 95.81(15) . .
O36 Al6 O10 167.81(16) . .
O8 Al6 Al9 38.56(11) . .
O16 Al6 Al9 130.54(12) . .
O12 Al6 Al9 133.32(13) . .
O19 Al6 Al9 39.10(10) . .
O36 Al6 Al9 101.61(12) . .
O10 Al6 Al9 90.53(10) . .
O8 Al6 Al7 97.28(12) . .
O16 Al6 Al7 39.17(11) . .
O12 Al6 Al7 88.06(12) . .
O19 Al6 Al7 136.12(12) . .
O36 Al6 Al7 129.42(13) . .
O10 Al6 Al7 41.28(10) . .
Al9 Al6 Al7 115.76(6) . .
O8 Al6 A113 141.38(12) . .
O16 Al6 A113 86.02(12) . .
O12 Al6 A113 38.03(11) . .
O19 Al6 A113 98.30(12) . .
O36 Al6 A113 127.31(12) . .
O10 Al6 A113 44.27(9) . .
Al9 Al6 A113 119.88(6) . .
Al7 Al6 A113 60.04(5) . .
O6 Al7 O29 176.74(17) . .
O6 Al7 O4 89.74(15) . .
O29 Al7 O4 89.59(15) . .
O6 Al7 O16 90.87(15) . .
O29 Al7 O16 89.59(16) . .
O4 Al7 O16 176.16(16) . .
O6 Al7 O31 92.36(17) . .
O29 Al7 O31 90.84(17) . .
O4 Al7 O31 91.53(16) . .
O16 Al7 O31 92.23(17) . .
O6 Al7 O10 94.93(15) . .
O29 Al7 O10 81.94(15) . .
O4 Al7 O10 94.38(15) . .
O16 Al7 O10 81.79(15) . .
O31 Al7 O10 170.62(17) . .
O6 Al7 Al6 93.20(12) . .
O29 Al7 Al6 85.19(12) . .
O4 Al7 Al6 138.25(12) . .
O16 Al7 Al6 37.92(11) . .
O31 Al7 Al6 129.86(14) . .
O10 Al7 Al6 43.87(10) . .
O6 Al7 A113 139.20(12) . .
O29 Al7 A113 37.65(11) . .
O4 Al7 A113 91.65(12) . .
O16 Al7 A113 85.41(12) . .
O31 Al7 A113 128.33(14) . .
O10 Al7 A113 44.31(10) . .
Al6 Al7 A113 60.36(5) . .
O5 Al8 O1 99.07(16) . .
O5 Al8 O39 95.34(16) . .
O1 Al8 O39 96.94(15) . .
O5 Al8 O38 165.94(16) . .
O1 Al8 O38 92.02(15) . .
O39 Al8 O38 91.84(15) . .
O5 Al8 O40 91.00(15) . .
O1 Al8 O40 167.20(16) . .
O39 Al8 O40 89.92(14) . .
O38 Al8 O40 76.91(14) . .
O5 Al8 O32 90.48(15) . .
O1 Al8 O32 91.29(14) . .
O39 Al8 O32 169.03(15) . .
O38 Al8 O32 80.61(14) . .
O40 Al8 O32 80.67(13) . .
O5 Al8 Al3 131.85(12) . .
O1 Al8 Al3 85.56(11) . .
O39 Al8 Al3 131.92(13) . .
O38 Al8 Al3 40.12(10) . .
O40 Al8 Al3 81.82(11) . .
O32 Al8 Al3 41.38(10) . .
O5 Al8 Al2 84.22(12) . .
O1 Al8 Al2 132.40(12) . .
O39 Al8 Al2 130.24(11) . .
O38 Al8 Al2 81.91(11) . .
O40 Al8 Al2 40.49(10) . .
O32 Al8 Al2 41.11(9) . .
Al3 Al8 Al2 59.92(5) . .
O11 Al9 O8 171.19(16) . .
O11 Al9 O19 94.66(16) . .
O8 Al9 O19 76.57(15) . .
O11 Al9 O17 95.04(15) . .
O8 Al9 O17 93.62(15) . .
O19 Al9 O17 169.11(16) . .
O11 Al9 O26 88.38(15) . .
O8 Al9 O26 92.96(15) . .
O19 Al9 O26 93.51(15) . .
O17 Al9 O26 91.70(15) . .
O11 Al9 O14 81.45(14) . .
O8 Al9 O14 98.28(15) . .
O19 Al9 O14 94.99(15) . .
O17 Al9 O14 81.58(14) . .
O26 Al9 O14 167.23(15) . .
O11 Al9 Al6 132.69(12) . .
O8 Al9 Al6 38.56(10) . .
O19 Al9 Al6 39.44(11) . .
O17 Al9 Al6 129.92(12) . .
O26 Al9 Al6 102.19(11) . .
O14 Al9 Al6 90.42(10) . .
O11 Al9 Al1 87.36(11) . .
O8 Al9 Al1 98.36(12) . .
O19 Al9 Al1 136.26(12) . .
O17 Al9 Al1 39.55(10) . .
O26 Al9 Al1 130.23(12) . .
O14 Al9 Al1 42.04(9) . .
Al6 Al9 Al1 116.53(6) . .
O11 Al9 Al4 36.88(10) . .
O8 Al9 Al4 142.45(12) . .
O19 Al9 Al4 97.93(12) . .
O17 Al9 Al4 86.92(11) . .
O26 Al9 Al4 124.58(12) . .
O14 Al9 Al4 44.61(10) . .
Al6 Al9 Al4 120.38(6) . .
Al1 Al9 Al4 59.90(5) . .
O24 Al10 O13 170.64(17) . .
O24 Al10 O20 77.24(16) . .
O13 Al10 O20 93.70(17) . .
O24 Al10 O7 93.06(16) . .
O13 Al10 O7 95.56(17) . .
O20 Al10 O7 167.25(17) . .
O24 Al10 O45 92.09(17) . .
O13 Al10 O45 91.15(17) . .
O20 Al10 O45 96.01(17) . .
O7 Al10 O45 92.56(18) . .
O24 Al10 O27 96.87(15) . .
O13 Al10 O27 80.96(15) . .
O20 Al10 O27 91.99(15) . .
O7 Al10 O27 80.85(15) . .
O45 Al10 O27 169.12(18) . .
O24 Al10 A113 39.08(11) . .
O13 Al10 A113 131.62(13) . .
O20 Al10 A113 38.74(11) . .
O7 Al10 A113 130.15(13) . .
O45 Al10 A113 100.32(14) . .
O27 Al10 A113 90.53(11) . .
O24 Al10 A111 96.47(12) . .
O13 Al10 A111 87.99(12) . .
O20 Al10 A111 132.93(12) . .
O7 Al10 A111 39.02(11) . .
O45 Al10 A111 131.02(14) . .
O27 Al10 A111 41.83(10) . .
A113 Al10 A111 116.22(6) . .
O24 Al10 Al5 139.79(13) . .
O13 Al10 Al5 37.75(11) . .
O20 Al10 Al5 95.80(12) . .
O7 Al10 Al5 86.25(12) . .
O45 Al10 Al5 128.11(14) . .
O27 Al10 Al5 43.29(10) . .
A113 Al10 Al5 119.48(6) . .
A111 Al10 Al5 59.43(5) . .
O2 A111 O7 88.76(16) . .
O2 A111 O23 177.53(16) . .
O7 A111 O23 91.33(16) . .
O2 A111 O5 89.21(15) . .
O7 A111 O5 176.42(17) . .
O23 A111 O5 90.57(15) . .
O2 A111 O34 92.26(16) . .
O7 A111 O34 91.37(17) . .
O23 A111 O34 90.21(16) . .
O5 A111 O34 91.65(16) . .
O2 A111 O27 94.86(15) . .
O7 A111 O27 82.61(15) . .
O23 A111 O27 82.71(14) . .
O5 A111 O27 94.63(15) . .
O34 A111 O27 170.57(17) . .
O2 A111 Al5 138.62(12) . .
O7 A111 Al5 86.89(12) . .
O23 A111 Al5 38.94(10) . .
O5 A111 Al5 92.70(11) . .
O34 A111 Al5 128.96(13) . .
O27 A111 Al5 43.78(10) . .
O2 A111 Al10 92.21(12) . .
O7 A111 Al10 38.69(11) . .
O23 A111 Al10 86.33(12) . .
O5 A111 Al10 138.51(12) . .
O34 A111 Al10 129.68(13) . .
O27 A111 Al10 43.93(10) . .
Al5 A111 Al10 60.44(5) . .
O25 A112 O21 95.81(17) . .
O25 A112 O15 96.78(16) . 2_665
O21 A112 O15 95.08(15) . 2_665
O25 A112 O40 167.03(16) . .
O21 A112 O40 92.23(15) . .
O15 A112 O40 92.61(15) 2_665 .
O25 A112 O42 92.02(16) . .
O21 A112 O42 167.69(16) . .
O15 A112 O42 93.41(15) 2_665 .
O40 A112 O42 78.47(14) . .
O25 A112 O38 92.25(15) . .
O21 A112 O38 93.41(15) . .
O15 A112 O38 166.90(16) 2_665 .
O40 A112 O38 77.10(14) . .
O42 A112 O38 76.76(14) . .
O29 A113 O20 167.75(17) . .
O29 A113 O12 93.29(16) . .
O20 A113 O12 95.35(16) . .
O29 A113 O24 94.31(16) . .
O20 A113 O24 76.71(16) . .
O12 A113 O24 171.88(17) . .
O29 A113 O46 94.03(18) . .
O20 A113 O46 94.72(18) . .
O12 A113 O46 89.54(16) . .
O24 A113 O46 92.79(17) . .
O29 A113 O10 79.67(15) . .
O20 A113 O10 93.05(15) . .
O12 A113 O10 81.35(14) . .
O24 A113 O10 97.19(15) . .
O46 A113 O10 168.54(17) . .
O29 A113 Al10 130.72(13) . .
O20 A113 Al10 38.87(11) . .
O12 A113 Al10 133.49(13) . .
O24 A113 Al10 38.41(11) . .
O46 A113 Al10 99.87(14) . .
O10 A113 Al10 91.46(11) . .
O29 A113 Al7 38.61(11) . .
O20 A113 Al7 133.16(12) . .
O12 A113 Al7 87.46(12) . .
O24 A113 Al7 96.70(13) . .
O46 A113 Al7 132.11(15) . .
O10 A113 Al7 41.07(9) . .
Al10 A113 Al7 116.23(6) . .
O29 A113 Al6 85.21(12) . .
O20 A113 Al6 96.34(12) . .
O12 A113 Al6 37.75(10) . .
O24 A113 Al6 140.33(12) . .
O46 A113 Al6 126.85(14) . .
O10 A113 Al6 43.61(9) . .
Al10 A113 Al6 120.33(6) . .
Al7 A113 Al6 59.60(5) . .
O14 A114 O27 111.01(16) . .
O14 A114 O10 109.42(16) . .
O27 A114 O10 111.94(16) . .
O14 A114 O32 108.82(15) . .
O27 A114 O32 108.17(16) . .
O10 A114 O32 107.36(16) . .
O41 A115 O21 90.46(15) 2_665 .
O41 A115 O15 91.22(15) 2_665 .
O21 A115 O15 93.91(15) . .
O41 A115 O39 176.87(16) 2_665 .
O21 A115 O39 91.83(15) . .
O15 A115 O39 90.75(15) . .
O41 A115 O33 89.02(16) 2_665 .
O21 A115 O33 174.12(17) . .
O15 A115 O33 91.96(17) . .
O39 A115 O33 88.48(16) . .
O41 A115 O35 88.04(15) 2_665 .
O21 A115 O35 88.26(16) . .
O15 A115 O35 177.71(17) . .
O39 A115 O35 89.90(16) . .
O33 A115 O35 85.87(17) . .
O43 Al16 O25 94.69(16) . .
O43 Al16 O48 177.2(2) . .
O25 Al16 O48 87.95(19) . .
O43 Al16 O30 89.75(18) . .
O25 Al16 O30 93.3(2) . .
O48 Al16 O30 89.1(2) . .
O43 Al16 O47 89.74(17) . .
O25 Al16 O47 93.81(18) . .
O48 Al16 O47 91.1(2) . .
O30 Al16 O47 172.8(2) . .
O43 Al16 N1 93.3(2) . .
O25 Al16 N1 171.5(2) . .
O48 Al16 N1 84.1(2) . .
O30 Al16 N1 89.5(2) . .
O47 Al16 N1 83.5(2) . .
Al8 O1 Al1 135.02(19) . .
Al2 O2 A111 135.59(19) . .
Al3 O3 Al1 135.5(2) . .
Al2 O4 Al7 135.93(19) . .
Al8 O5 A111 137.3(2) . .
Al3 O6 Al7 135.9(2) . .
A111 O7 Al10 102.29(17) . .
Al6 O8 Al9 102.88(17) . .
Al4 O9 Al5 101.66(16) . .
A114 O10 Al7 120.90(17) . .
A114 O10 Al6 124.32(17) . .
Al7 O10 Al6 94.86(15) . .
A114 O10 A113 122.23(18) . .
Al7 O10 A113 94.62(14) . .
Al6 O10 A113 92.12(13) . .
Al9 O11 Al4 106.36(16) . .
Al6 O12 A113 104.22(16) . .
Al10 O13 Al5 104.88(18) . .
A114 O14 Al1 119.45(17) . .
A114 O14 Al9 125.26(18) . .
Al1 O14 Al9 94.54(14) . .
A114 O14 Al4 123.85(18) . .
Al1 O14 Al4 93.11(13) . .
Al9 O14 Al4 92.35(13) . .
A112 O15 A115 134.04(19) 2_665 .
Al6 O16 Al7 102.90(17) . .
Al9 O17 Al1 101.61(16) . .
Al4 O18 Al1 101.97(16) . .
Al9 O19 Al6 101.46(16) . .
A113 O20 Al10 102.39(17) . .
A112 O21 A115 133.56(19) . .
Al4 O22 Al5 103.59(17) . .
Al5 O23 A111 101.49(17) . .
Al10 O24 A113 102.52(17) . .
A112 O25 Al16 132.9(2) . .
A114 O27 A111 120.07(17) . .
A114 O27 Al5 123.89(17) . .
A111 O27 Al5 94.01(15) . .
A114 O27 Al10 123.82(18) . .
A111 O27 Al10 94.24(14) . .
Al5 O27 Al10 92.87(14) . .
A113 O29 Al7 103.75(17) . .
A114 O32 Al2 120.26(17) . .
A114 O32 Al3 120.02(17) . .
Al2 O32 Al3 97.54(14) . .
A114 O32 Al8 119.96(17) . .
Al2 O32 Al8 97.11(14) . .
Al3 O32 Al8 96.58(14) . .
Al8 O38 Al3 100.12(16) . .
Al8 O38 A112 101.50(15) . .
Al3 O38 A112 101.26(15) . .
Al8 O39 A115 135.38(19) . .
A112 O40 Al8 102.36(15) . .
A112 O40 Al2 101.61(15) . .
Al8 O40 Al2 99.27(14) . .
Al2 O41 A115 136.07(19) . 2_665
A112 O42 Al3 102.73(16) . .
A112 O42 Al2 100.74(16) . .
Al3 O42 Al2 99.51(15) . .
Al16 O43 Al3 132.6(2) . .
C1 O47 Al16 117.9(5) . .
C3A O48 Al16 119.3(6) . .
C3B O48 Al16 113.8(7) . .
C4A N1 C2 120.4(9) . .
C2 N1 C4B 99.4(9) . .
C4A N1 Al16 106.6(7) . .
C2 N1 Al16 106.7(4) . .
C4A N1 H1 105.7 . .
C4B N1 Al16 109.3(7) . .
C4B N1 H1 124.9 . .
Al16 N1 H1 105.7 . .
O49A C3A O48 123.8(13) . .
O49A C3A C4A 120.2(13) . .
O48 C3A C4A 115.6(11) . .
N1 C4A C3A 110.4(12) . .
N1 C4A H4A1 109.6 . .
C3A C4A H4A1 109.6 . .
N1 C4A H4A2 109.6 . .
C3A C4A H4A2 109.5 . .
H4A1 C4A H4A2 108.1 . .
C4B C3B O49B 127.4(16) . .
C4B C3B O48 118.1(14) . .
O49B C3B O48 111.0(14) . .
C3B C4B N1 112.7(13) . .
C3B C4B H4B1 109.0 . .
N1 C4B H4B1 109.0 . .
C3B C4B H4B2 109.1 . .
N1 C4B H4B2 109.1 . .
H4B1 C4B H4B2 107.8 . .
O50 C1 O47 124.4(8) . .
O50 C1 C2 119.7(7) . .
O47 C1 C2 115.7(7) . .
N1 C2 C1 110.8(6) . .
N1 C2 H2A 109.5 . .
C1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
O52 S1 O53 112.5(2) . .
O52 S1 O51 112.1(2) . .
O53 S1 O51 111.2(2) . .
O52 S1 C8 108.3(2) . .
O53 S1 C8 105.5(2) . .
O51 S1 C8 106.8(2) . .
O55 S2 O54 113.3(3) . .
O55 S2 O56 111.2(3) . .
O54 S2 O56 112.1(3) . .
O55 S2 C5 107.1(2) . .
O54 S2 C5 105.6(2) . .
O56 S2 C5 107.1(3) . .
C7 C5 C12 121.9(5) . .
C7 C5 S2 120.1(4) . .
C12 C5 S2 118.0(4) . .
C7 C6 C9 122.0(5) . .
C7 C6 C10 119.2(4) . .
C9 C6 C10 118.9(4) . .
C5 C7 C6 119.7(5) . .
C5 C7 H7A 120.1 . .
C6 C7 H7A 120.1 . .
C11 C8 C13 122.7(5) . .
C11 C8 S1 119.4(4) . .
C13 C8 S1 117.9(4) . .
C13 C9 C6 121.2(5) . .
C13 C9 H9A 119.4 . .
C6 C9 H9A 119.4 . .
C14 C10 C11 122.1(5) . .
C14 C10 C6 118.8(5) . .
C11 C10 C6 119.1(4) . .
C8 C11 C10 119.6(5) . .
C8 C11 H11A 120.2 . .
C10 C11 H11A 120.2 . .
C14 C12 C5 119.1(5) . .
C14 C12 H12A 120.5 . .
C5 C12 H12A 120.5 . .
C9 C13 C8 118.6(5) . .
C9 C13 H13A 120.7 . .
C8 C13 H13A 120.7 . .
C12 C14 C10 121.3(5) . .
C12 C14 H14A 119.3 . .
C10 C14 H14A 119.3 . .
C18 C15 C19 118.6(5) . .
C18 C15 H15A 120.7 . .
C19 C15 H15A 120.7 . .
C19 C16 C17 120.1(5) . .
C19 C16 H16A 120.0 . .
C17 C16 H16A 120.0 . .
C17 C17 C18 120.1(6) 2_776 2_776
C17 C17 C16 117.9(6) 2_776 .
C18 C17 C16 122.0(5) 2_776 .
C15 C18 C17 120.9(5) . 2_776
C15 C18 H18A 119.5 . .
C17 C18 H18A 119.5 2_776 .
C16 C19 C15 122.3(5) . .
C16 C19 S3 118.9(4) . .
C15 C19 S3 118.7(4) . .
O58 S3 O57 118.9(4) . .
O58 S3 O59 107.6(4) . .
O57 S3 O59 109.1(3) . .
O58 S3 C19 106.7(3) . .
O57 S3 C19 108.8(3) . .
O59 S3 C19 104.9(3) . .
O62 S4 O60 118.9(5) . .
O62 S4 O61 108.1(5) . .
O60 S4 O61 109.3(4) . .
O62 S4 C20 110.3(5) . .
O60 S4 C20 104.4(4) . .
O61 S4 C20 104.9(4) . .
C21 C20 C22 125.2(10) . .
C21 C20 S4 117.8(8) . .
C22 C20 S4 117.0(7) . .
C20 C21 C23 116.9(9) . .
C20 C21 H21A 121.6 . .
C23 C21 H21A 121.6 . .
C24 C22 C20 120.9(10) . .
C24 C22 H22A 119.6 . .
C20 C22 H22A 119.6 . .
C23 C23 C24 131.7(11) 2_656 2_656
C23 C23 C21 113.9(9) 2_656 .
C24 C23 C21 114.4(7) 2_656 .
C23 C24 C22 111.4(9) 2_656 .
C23 C24 H24A 124.3 2_656 .
C22 C24 H24A 124.3 . .
S5B S5A O65 74.7(8) . .
S5B S5A O63 73.3(6) . .
O65 S5A O63 141.9(10) . .
S5B S5A O68 81.6(12) . .
O65 S5A O68 85.9(12) . .
O63 S5A O68 109.2(12) . .
S5B S5A O67 145.0(9) . .
O65 S5A O67 87.7(10) . .
O63 S5A O67 107.4(8) . .
O68 S5A O67 127.7(14) . .
O65 S5A O66 85.0(8) . .
O63 S5A O66 84.4(6) . .
O67 S5A O66 167.6(9) . .
S5A S5B O66 106.8(7) . .
S5A S5B O65 55.5(6) . .
O66 S5B O65 107.7(8) . .
S5A S5B O64 143.4(5) . .
O66 S5B O64 109.4(7) . .
O65 S5B O64 107.0(6) . .
S5A S5B O63 62.0(5) . .
O66 S5B O63 107.1(6) . .
O65 S5B O63 114.4(7) . .
O64 S5B O63 111.2(4) . .
S5A S5B O68 55.4(10) . .
O66 S5B O68 52.7(9) . .
O65 S5B O68 69.8(10) . .
O64 S5B O68 155.9(10) . .
O63 S5B O68 91.0(9) . .
S5A O65 O67 52.9(8) . .
S5B O65 O67 97.9(9) . .
S5A O65 O68 50.6(10) . .
S5B O65 O68 60.9(10) . .
O67 O65 O68 89.9(11) . .
O68 O66 S5B 72.4(13) . .
O66 O68 S5A 96.8(17) . .
O66 O68 S5B 54.9(11) . .
O66 O68 O65 93.0(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O3 1.877(3) .
Al1 O1 1.879(3) .
Al1 O18 1.893(3) .
Al1 O17 1.894(3) .
Al1 O28 1.933(4) .
Al1 O14 1.958(3) .
Al1 Al9 2.9143(19) .
Al1 Al4 2.924(2) .
Al2 O4 1.826(3) .
Al2 O2 1.839(4) .
Al2 O41 1.847(3) .
Al2 O42 1.971(4) .
Al2 O40 1.968(3) .
Al2 O32 1.982(3) .
Al2 Al3 2.981(2) .
Al2 Al8 2.991(2) .
Al3 O3 1.835(3) .
Al3 O6 1.838(4) .
Al3 O43 1.871(4) .
Al3 O42 1.935(3) .
Al3 O38 1.950(3) .
Al3 O32 1.982(3) .
Al3 Al8 2.979(2) .
Al4 O22 1.834(3) .
Al4 O11 1.841(3) .
Al4 O9 1.859(3) .
Al4 O18 1.870(3) .
Al4 O44 1.915(4) .
Al4 O14 2.068(3) .
Al4 Al5 2.895(2) .
Al4 Al9 2.942(2) .
Al5 O13 1.859(4) .
Al5 O22 1.850(3) .
Al5 O23 1.863(3) .
Al5 O9 1.875(3) .
Al5 O37 1.934(4) .
Al5 O27 2.014(3) .
Al5 A111 2.904(2) .
Al5 Al10 2.934(2) .
Al6 O8 1.841(3) .
Al6 O16 1.837(4) .
Al6 O12 1.854(3) .
Al6 O19 1.866(4) .
Al6 O36 1.960(4) .
Al6 O10 2.026(3) .
Al6 Al9 2.879(2) .
Al6 Al7 2.914(2) .
Al6 A113 2.936(2) .
Al7 O6 1.864(4) .
Al7 O29 1.880(4) .
Al7 O4 1.892(3) .
Al7 O16 1.888(3) .
Al7 O31 1.918(4) .
Al7 O10 1.929(3) .
Al7 A113 2.927(2) .
Al8 O5 1.813(4) .
Al8 O1 1.837(3) .
Al8 O39 1.860(3) .
Al8 O38 1.935(4) .
Al8 O40 1.957(3) .
Al8 O32 2.008(3) .
Al9 O11 1.835(3) .
Al9 O8 1.841(3) .
Al9 O19 1.853(3) .
Al9 O17 1.866(3) .
Al9 O26 1.995(4) .
Al9 O14 2.010(3) .
Al10 O24 1.839(4) .
Al10 O13 1.842(4) .
Al10 O20 1.857(4) .
Al10 O7 1.871(4) .
Al10 O45 1.941(4) .
Al10 O27 2.035(3) .
Al10 A113 2.890(2) .
Al10 A111 2.925(2) .
A111 O2 1.877(3) .
A111 O7 1.885(4) .
A111 O23 1.888(3) .
A111 O5 1.886(4) .
A111 O34 1.928(4) .
A111 O27 1.956(3) .
A112 O25 1.835(4) .
A112 O21 1.840(3) .
A112 O15 1.857(3) 2_665
A112 O40 1.919(3) .
A112 O42 1.940(3) .
A112 O38 1.965(3) .
A113 O29 1.840(4) .
A113 O20 1.851(4) .
A113 O12 1.866(4) .
A113 O24 1.866(4) .
A113 O46 1.906(4) .
A113 O10 2.051(3) .
A114 O14 1.781(3) .
A114 O27 1.785(3) .
A114 O10 1.787(3) .
A114 O32 1.832(3) .
A115 O41 1.890(3) 2_665
A115 O21 1.892(3) .
A115 O15 1.896(4) .
A115 O39 1.897(3) .
A115 O33 1.916(4) .
A115 O35 1.965(4) .
Al16 O43 1.850(4) .
Al16 O25 1.849(4) .
Al16 O48 1.895(4) .
Al16 O30 1.908(5) .
Al16 O47 1.895(5) .
Al16 N1 2.050(6) .
O47 C1 1.289(8) .
O48 C3A 1.253(13) .
O48 C3B 1.455(18) .
N1 C4A 1.499(17) .
N1 C2 1.482(11) .
N1 C4B 1.532(16) .
N1 H1 0.9100 .
O49A C3A 1.240(17) .
C3A C4A 1.55(2) .
C4A H4A1 0.9700 .
C4A H4A2 0.9700 .
O49B C3B 1.26(2) .
C3B C4B 1.35(2) .
C4B H4B1 0.9700 .
C4B H4B2 0.9700 .
O50 C1 1.272(9) .
C1 C2 1.518(12) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
S1 O52 1.449(4) .
S1 O53 1.461(4) .
S1 O51 1.469(4) .
S1 C8 1.763(5) .
S2 O55 1.443(4) .
S2 O54 1.446(4) .
S2 O56 1.467(5) .
S2 C5 1.764(5) .
C5 C7 1.358(7) .
C5 C12 1.403(8) .
C6 C7 1.416(7) .
C6 C9 1.423(7) .
C6 C10 1.420(7) .
C7 H7A 0.9300 .
C8 C11 1.353(7) .
C8 C13 1.413(7) .
C9 C13 1.358(7) .
C9 H9A 0.9300 .
C10 C14 1.404(7) .
C10 C11 1.412(7) .
C11 H11A 0.9300 .
C12 C14 1.371(7) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 C18 1.368(8) .
C15 C19 1.391(8) .
C15 H15A 0.9300 .
C16 C19 1.366(7) .
C16 C17 1.410(8) .
C16 H16A 0.9300 .
C17 C17 1.412(10) 2_776
C17 C18 1.405(7) 2_776
C18 H18A 0.9300 .
C19 S3 1.762(5) .
S3 O58 1.407(5) .
S3 O57 1.424(5) .
S3 O59 1.525(6) .
S4 O62 1.386(7) .
S4 O60 1.488(6) .
S4 O61 1.510(7) .
S4 C20 1.798(10) .
C20 C21 1.296(12) .
C20 C22 1.377(13) .
C21 C23 1.530(12) .
C21 H21A 0.9300 .
C22 C24 1.447(13) .
C22 H22A 0.9300 .
C23 C23 1.322(13) 2_656
C23 C24 1.361(12) 2_656
C24 H24A 0.9300 .
S5A S5B 1.085(8) .
S5A O65 1.169(13) .
S5A O63 1.362(10) .
S5A O68 1.31(2) .
S5A O67 1.469(18) .
S5A O66 1.963(15) .
S5B O66 1.352(13) .
S5B O65 1.369(12) .
S5B O64 1.475(8) .
S5B O63 1.478(8) .
S5B O68 1.58(2) .
O65 O67 1.840(19) .
O65 O68 1.69(3) .
O66 O68 1.31(2) .
Cl5 O69 0.839(19) .
