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#$Date: 2025-08-21 00:21:57 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/91/4319168.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_4319168
loop_
_publ_author_name
'Pierre Blais'
'Justin K. Brask'
'Tristram Chivers'
'Gabriele Schatte'
_publ_contact_author_address
; Department of Chemistry
  University of Calgary
  Calgary Alberta T2N 1N4
  Canada
;
_publ_contact_author_email       chivers@ucalgary.ca
_publ_contact_author_fax         '001 403 289 9488'
_publ_contact_author_name        'Dr Tristram Chivers'
_publ_contact_author_phone       '001 403 220 5741'
_publ_section_title
;
 Tetraaza Analogues of Lithium and Sodium Alums: Synthesis and X-ray
 Structures of the Single Strand Polymer
 [Li(THF)2{Al[SO2(NtBu)2]2}]∞ and the Contact Ion Pairs
 [Na(15-crown-5)][Al{SO2(NtBu)2}2] and
 {[Na(15-crown-5)][O2S(μ-NBn)2Al(μ-NBnSO2NBn)]}2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              384
_journal_page_last               388
_journal_paper_doi               10.1021/ic0006549
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C66 H96 Al2 N8 Na2 O18 S4, 3(C4H8O)'
_chemical_formula_sum            'C88 H120 Al2 N8 Na2 O21 S4'
_chemical_formula_weight         1854.10
_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
_cell_angle_alpha                110.3505(16)
_cell_angle_beta                 111.538(2)
_cell_angle_gamma                97.3496(17)
_cell_formula_units_Z            1
_cell_length_a                   12.7237(11)
_cell_length_b                   14.0108(13)
_cell_length_c                   16.2050(14)
_cell_measurement_reflns_used    4944
_cell_measurement_temperature    193(2)
_cell_volume                     2408.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'ORTEP-3 (1.05) in WinGX-1.62'
_computing_publication_material  WinGX-1.62
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10008
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.9561
_exptl_absorpt_correction_T_min  0.9149
_exptl_absorpt_correction_type   'Gaussian integration'
_exptl_absorpt_process_details
;SADABS, V 2.01, Software for Area-Detector Absorption
  Corrections; Bruker AXS Inc., Madison, WI, 2000. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         5857
_refine_ls_number_restraints     751
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0527
_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)+(0.0868P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                3949
_reflns_number_total             5857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0006549_1.cif
_cod_data_source_block           3
_cod_database_code               4319168
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
Na1 Na 0.52420(14) 0.27806(12) 0.17549(11) 0.0401(4) Uani 1 1 d . . .
S1 S 0.49942(9) 0.17309(8) 0.30034(7) 0.0341(3) Uani 1 1 d . . .
O1 O 0.4560(2) 0.1173(2) 0.19387(18) 0.0424(7) Uani 1 1 d . . .
O2 O 0.5371(2) 0.28797(19) 0.33157(18) 0.0392(7) Uani 1 1 d . . .
S2 S 0.50193(9) 0.14132(8) 0.58714(7) 0.0325(3) Uani 1 1 d . . .
O3 O 0.4844(2) 0.2377(2) 0.64294(19) 0.0430(7) Uani 1 1 d . . .
O4 O 0.4037(2) 0.07377(19) 0.48686(18) 0.0343(7) Uani 1 1 d . . .
N1 N 0.4108(3) 0.1414(2) 0.3421(2) 0.0317(8) Uani 1 1 d . . .
C10 C 0.3276(4) 0.2037(3) 0.3535(3) 0.0405(11) Uani 1 1 d . . .
H10A H 0.3577 0.2744 0.3570 0.049 Uiso 1 1 calc R . .
H10B H 0.3242 0.2150 0.4161 0.049 Uiso 1 1 calc R . .
C11 C 0.2062(4) 0.1508(3) 0.2717(3) 0.0379(10) Uani 1 1 d D . .
C12 C 0.1305(4) 0.0653(4) 0.2652(4) 0.0579(13) Uani 1 1 d D . .
H12 H 0.1574 0.0392 0.3137 0.070 Uiso 1 1 calc R . .
C13 C 0.0174(5) 0.0168(4) 0.1905(5) 0.0769(17) Uani 1 1 d D . .
H13 H -0.0328 -0.0416 0.1879 0.092 Uiso 1 1 calc R . .
C14 C -0.0220(5) 0.0535(5) 0.1201(5) 0.0858(19) Uani 1 1 d D . .
H14 H -0.0998 0.0201 0.0683 0.103 Uiso 1 1 calc R . .
C15 C 0.0499(5) 0.1382(5) 0.1237(4) 0.0875(18) Uani 1 1 d D . .
H15 H 0.0220 0.1642 0.0753 0.105 Uiso 1 1 calc R . .
C16 C 0.1641(4) 0.1854(4) 0.1991(3) 0.0622(14) Uani 1 1 d D . .
H16 H 0.2145 0.2430 0.2007 0.075 Uiso 1 1 calc R . .
N2 N 0.5949(3) 0.1264(2) 0.3573(2) 0.0305(8) Uani 1 1 d . . .
C20 C 0.6812(3) 0.0941(3) 0.3230(3) 0.0412(11) Uani 1 1 d . . .
H20A H 0.6452 0.0691 0.2508 0.049 Uiso 1 1 calc R . .
H20B H 0.6983 0.0330 0.3370 0.049 Uiso 1 1 calc R . .
C21 C 0.7970(3) 0.1796(3) 0.3675(3) 0.0390(11) Uani 1 1 d D . .
C22 C 0.8831(4) 0.1577(4) 0.3389(4) 0.0669(15) Uani 1 1 d D . .
H22 H 0.8702 0.0877 0.2933 0.080 Uiso 1 1 calc R . .
C23 C 0.9881(4) 0.2341(4) 0.3742(4) 0.095(2) Uani 1 1 d D . .
H23 H 1.0458 0.2170 0.3521 0.114 Uiso 1 1 calc R . .
C24 C 1.0082(4) 0.3347(4) 0.4412(4) 0.0846(19) Uani 1 1 d D . .
H24 H 1.0800 0.3881 0.4658 0.101 Uiso 1 1 calc R . .
C25 C 0.9248(4) 0.3581(4) 0.4726(4) 0.0710(16) Uani 1 1 d D . .
H25 H 0.9394 0.4272 0.5207 0.085 Uiso 1 1 calc R . .
C26 C 0.8196(4) 0.2815(3) 0.4347(3) 0.0519(13) Uani 1 1 d D . .
H26 H 0.7611 0.2994 0.4554 0.062 Uiso 1 1 calc R . .
N3 N 0.4775(3) -0.0691(2) 0.3542(2) 0.0317(8) Uani 1 1 d . . .
C30 C 0.4511(3) -0.1221(3) 0.2479(3) 0.0372(10) Uani 1 1 d . . .
H30A H 0.5053 -0.1658 0.2413 0.045 Uiso 1 1 calc R . .
H30B H 0.4678 -0.0663 0.2263 0.045 Uiso 1 1 calc R . .
C31 C 0.3258(4) -0.1920(3) 0.1802(3) 0.0371(10) Uani 1 1 d D . .
C32 C 0.3006(4) -0.3017(3) 0.1381(3) 0.0472(12) Uani 1 1 d D . .
H32 H 0.3627 -0.3333 0.1532 0.057 Uiso 1 1 calc R . .
C33 C 0.1870(5) -0.3655(4) 0.0747(4) 0.0644(14) Uani 1 1 d D . .
H33 H 0.1712 -0.4407 0.0466 0.077 Uiso 1 1 calc R . .
C34 C 0.0967(5) -0.3216(4) 0.0519(4) 0.0730(16) Uani 1 1 d D . .
H34 H 0.0182 -0.3660 0.0077 0.088 Uiso 1 1 calc R . .
C35 C 0.1200(5) -0.2124(4) 0.0936(4) 0.0717(15) Uani 1 1 d D . .
H35 H 0.0571 -0.1815 0.0793 0.086 Uiso 1 1 calc R . .
C36 C 0.2338(4) -0.1483(4) 0.1556(3) 0.0542(13) Uani 1 1 d D . .
H36 H 0.2496 -0.0731 0.1818 0.065 Uiso 1 1 calc R . .
Al1 Al 0.50255(10) 0.07935(9) 0.41548(8) 0.0300(3) Uani 1 1 d DU A .
N4 N 0.5991(3) 0.1578(2) 0.5503(2) 0.0303(8) Uani 1 1 d DU . .
C40A C 0.7238(13) 0.2076(12) 0.617(2) 0.047(4) Uani 0.59(2) 1 d PDU A 1
H40A H 0.7693 0.1729 0.5836 0.056 Uiso 0.59(2) 1 calc PR A 1
H40B H 0.7404 0.1926 0.6749 0.056 Uiso 0.59(2) 1 calc PR A 1
C41A C 0.7703(15) 0.3264(11) 0.6525(14) 0.051(4) Uani 0.59(2) 1 d PDU A 1
C42A C 0.7129(15) 0.3814(11) 0.6047(14) 0.061(4) Uani 0.59(2) 1 d PDU A 1
H42A H 0.6375 0.3455 0.5500 0.073 Uiso 0.59(2) 1 calc PR A 1
C43A C 0.7641(17) 0.4904(11) 0.6356(14) 0.083(4) Uani 0.59(2) 1 d PDU A 1
H43A H 0.7250 0.5282 0.6015 0.100 Uiso 0.59(2) 1 calc PR A 1
C44A C 0.871(2) 0.5404(12) 0.7156(19) 0.101(6) Uani 0.59(2) 1 d PDU A 1
H44A H 0.9053 0.6144 0.7379 0.121 Uiso 0.59(2) 1 calc PR A 1
C45A C 0.9311(16) 0.4884(12) 0.7648(12) 0.100(5) Uani 0.59(2) 1 d PDU A 1
H45A H 1.0068 0.5250 0.8190 0.120 Uiso 0.59(2) 1 calc PR A 1
C46A C 0.8799(16) 0.3807(13) 0.7347(14) 0.084(5) Uani 0.59(2) 1 d PDU A 1
H46A H 0.9194 0.3441 0.7700 0.100 Uiso 0.59(2) 1 calc PR A 1
C40B C 0.7201(19) 0.2231(15) 0.617(3) 0.043(6) Uani 0.41(2) 1 d PDU A 2
H40C H 0.7725 0.1951 0.5888 0.052 Uiso 0.41(2) 1 calc PR A 2
H40D H 0.7420 0.2153 0.6795 0.052 Uiso 0.41(2) 1 calc PR A 2
C41B C 0.744(2) 0.3405(14) 0.641(2) 0.047(5) Uani 0.41(2) 1 d PDU A 2
C42B C 0.669(2) 0.3772(14) 0.5816(18) 0.046(4) Uani 0.41(2) 1 d PDU A 2
H42B H 0.5941 0.3307 0.5305 0.055 Uiso 0.41(2) 1 calc PR A 2
C43B C 0.703(2) 0.4826(12) 0.5966(16) 0.061(4) Uani 0.41(2) 1 d PDU A 2
H43B H 0.6516 0.5075 0.5549 0.073 Uiso 0.41(2) 1 calc PR A 2
C44B C 0.810(2) 0.5509(13) 0.6713(18) 0.079(6) Uani 0.41(2) 1 d PDU A 2
H44B H 0.8329 0.6225 0.6806 0.095 Uiso 0.41(2) 1 calc PR A 2
C45B C 0.884(3) 0.5159(17) 0.732(3) 0.091(7) Uani 0.41(2) 1 d PDU A 2
H45B H 0.9568 0.5636 0.7855 0.110 Uiso 0.41(2) 1 calc PR A 2
C46B C 0.851(2) 0.4103(14) 0.716(2) 0.068(5) Uani 0.41(2) 1 d PDU A 2
H46B H 0.9036 0.3854 0.7569 0.081 Uiso 0.41(2) 1 calc PR A 2
O50 O 0.5857(4) 0.1559(3) 0.0631(3) 0.0776(11) Uani 1 1 d . . .
C51 C 0.7065(7) 0.1832(6) 0.0939(6) 0.115(2) Uani 1 1 d . . .
H51A H 0.7213 0.1545 0.0354 0.138 Uiso 1 1 calc R . .
H51B H 0.7408 0.1475 0.1359 0.138 Uiso 1 1 calc R . .
C52 C 0.7663(5) 0.2910(6) 0.1453(6) 0.108(2) Uani 1 1 d . . .
H52A H 0.7514 0.3248 0.0994 0.130 Uiso 1 1 calc R . .
H52B H 0.8523 0.3011 0.1775 0.130 Uiso 1 1 calc R . .
O53 O 0.7274(3) 0.3405(3) 0.2182(3) 0.0807(11) Uani 1 1 d . . .
C54 C 0.7797(5) 0.4493(5) 0.2727(5) 0.097(2) Uani 1 1 d . . .
H54A H 0.7785 0.4837 0.2284 0.117 Uiso 1 1 calc R . .
H54B H 0.8630 0.4638 0.3186 0.117 Uiso 1 1 calc R . .
C55 C 0.7134(6) 0.4937(5) 0.3288(5) 0.100(2) Uani 1 1 d . . .
H55A H 0.7130 0.4590 0.3725 0.120 Uiso 1 1 calc R . .
H55B H 0.7503 0.5712 0.3693 0.120 Uiso 1 1 calc R . .
O56 O 0.5951(4) 0.4723(3) 0.2571(3) 0.0714(10) Uani 1 1 d . . .
C57 C 0.5172(7) 0.5043(4) 0.2972(5) 0.089(2) Uani 1 1 d . . .
H57A H 0.5450 0.5823 0.3373 0.107 Uiso 1 1 calc R . .
H57B H 0.5131 0.4688 0.3396 0.107 Uiso 1 1 calc R . .
C58 C 0.4008(6) 0.4737(5) 0.2149(5) 0.085(2) Uani 1 1 d . . .
H58A H 0.3433 0.4956 0.2399 0.101 Uiso 1 1 calc R . .
H58B H 0.4053 0.5094 0.1728 0.101 Uiso 1 1 calc R . .
O59 O 0.3630(3) 0.3594(3) 0.1588(3) 0.0667(10) Uani 1 1 d . . .
C60 C 0.2735(5) 0.3226(6) 0.0646(5) 0.095(2) Uani 1 1 d . . .
H60A H 0.2891 0.3689 0.0336 0.114 Uiso 1 1 calc R . .
H60B H 0.1968 0.3237 0.0667 0.114 Uiso 1 1 calc R . .
C61 C 0.2689(5) 0.2115(5) 0.0065(4) 0.0870(19) Uani 1 1 d . . .
H61A H 0.2509 0.1647 0.0363 0.104 Uiso 1 1 calc R . .
H61B H 0.2062 0.1836 -0.0616 0.104 Uiso 1 1 calc R . .
O62 O 0.3819(3) 0.2135(3) 0.0063(2) 0.0673(10) Uani 1 1 d . . .
C63 C 0.3907(6) 0.1149(5) -0.0477(4) 0.096(2) Uani 1 1 d . . .
H63A H 0.3358 0.0887 -0.1180 0.115 Uiso 1 1 calc R . .
H63B H 0.3687 0.0623 -0.0245 0.115 Uiso 1 1 calc R . .
C64 C 0.5123(6) 0.1268(4) -0.0353(4) 0.0803(18) Uani 1 1 d . . .
H64A H 0.5184 0.0588 -0.0770 0.096 Uiso 1 1 calc R . .
H64B H 0.5360 0.1822 -0.0551 0.096 Uiso 1 1 calc R . .
O1S O 0.1605(17) 0.1342(17) 0.7153(18) 0.205(8) Uani 0.562(15) 1 d PDU B 1
C1S C 0.0477(17) 0.131(2) 0.669(2) 0.214(8) Uani 0.562(15) 1 d PDU B 1
H1S1 H -0.0028 0.0566 0.6371 0.256 Uiso 0.562(15) 1 calc PR B 1
H1S2 H 0.0232 0.1734 0.7180 0.256 Uiso 0.562(15) 1 calc PR B 1
C2S C 0.0307(18) 0.166(2) 0.6059(18) 0.204(8) Uani 0.562(15) 1 d PDU B 1
H2S1 H 0.0241 0.2392 0.6308 0.245 Uiso 0.562(15) 1 calc PR B 1
H2S2 H -0.0426 0.1200 0.5455 0.245 Uiso 0.562(15) 1 calc PR B 1
C3S C 0.1333(19) 0.165(2) 0.5866(18) 0.204(8) Uani 0.562(15) 1 d PDU B 1
H3S1 H 0.1116 0.1143 0.5186 0.245 Uiso 0.562(15) 1 calc PR B 1
H3S2 H 0.1744 0.2370 0.5982 0.245 Uiso 0.562(15) 1 calc PR B 1
C4S C 0.1956(19) 0.136(2) 0.649(2) 0.211(8) Uani 0.562(15) 1 d PDU B 1
H4S1 H 0.2775 0.1834 0.6832 0.254 Uiso 0.562(15) 1 calc PR B 1
H4S2 H 0.1978 0.0631 0.6130 0.254 Uiso 0.562(15) 1 calc PR B 1
O1S' O 0.1463(17) 0.181(2) 0.7629(16) 0.177(7) Uani 0.438(15) 1 d PDU B 2
C1S' C 0.064(2) 0.217(3) 0.721(2) 0.176(7) Uani 0.438(15) 1 d PDU B 2
H1S3 H -0.0127 0.1609 0.6878 0.211 Uiso 0.438(15) 1 calc PR B 2
H1S4 H 0.0599 0.2787 0.7721 0.211 Uiso 0.438(15) 1 calc PR B 2
C2S' C 0.079(2) 0.245(3) 0.659(2) 0.192(8) Uani 0.438(15) 1 d PDU B 2
H2S3 H 0.0847 0.3212 0.6767 0.231 Uiso 0.438(15) 1 calc PR B 2
H2S4 H 0.0141 0.2019 0.5922 0.231 Uiso 0.438(15) 1 calc PR B 2
C3S' C 0.191(3) 0.226(3) 0.664(3) 0.201(8) Uani 0.438(15) 1 d PDU B 2
H3S3 H 0.1786 0.1622 0.6052 0.241 Uiso 0.438(15) 1 calc PR B 2
H3S4 H 0.2454 0.2881 0.6700 0.241 Uiso 0.438(15) 1 calc PR B 2
C4S' C 0.2300(18) 0.211(3) 0.741(3) 0.208(9) Uani 0.438(15) 1 d PDU B 2
H4S3 H 0.2885 0.2771 0.7961 0.250 Uiso 0.438(15) 1 calc PR B 2
H4S4 H 0.2710 0.1551 0.7312 0.250 Uiso 0.438(15) 1 calc PR B 2
O11S O 0.6518(17) 0.5440(17) 0.0745(16) 0.211(6) Uani 0.50 1 d PDU C -1
C11S C 0.560(3) 0.434(3) 0.014(3) 0.241(13) Uani 0.50 1 d PDU C -1
H11A H 0.5938 0.3806 -0.0173 0.289 Uiso 0.50 1 calc PR C -1
H11B H 0.5337 0.4109 0.0563 0.289 Uiso 0.50 1 calc PR C -1
C12S C 0.461(3) 0.4441(15) -0.0602(19) 0.176(8) Uani 0.50 1 d PDU C -1
H12A H 0.4764 0.4383 -0.1172 0.211 Uiso 0.50 1 calc PR C -1
H12B H 0.3875 0.3887 -0.0830 0.211 Uiso 0.50 1 calc PR C -1
C13S C 0.454(2) 0.548(2) -0.0108(16) 0.135(6) Uani 0.50 1 d PDU C -1
H13A H 0.3827 0.5419 0.0007 0.161 Uiso 0.50 1 calc PR C -1
H13B H 0.4468 0.5868 -0.0526 0.161 Uiso 0.50 1 calc PR C -1
C14S C 0.560(2) 0.6090(16) 0.084(2) 0.160(7) Uani 0.50 1 d PDU C -1
H14A H 0.5430 0.6114 0.1395 0.192 Uiso 0.50 1 calc PR C -1
H14B H 0.5905 0.6827 0.0938 0.192 Uiso 0.50 1 calc PR C -1
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'
Na Na 0.0362 0.0249 '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
_geom_angle_publ_flag
O53 Na1 O62 118.80(13) . . ?
O53 Na1 O2 100.16(12) . . ?
O62 Na1 O2 140.68(12) . . ?
O53 Na1 O56 68.89(14) . . ?
O62 Na1 O56 111.80(14) . . ?
O2 Na1 O56 85.90(11) . . ?
O53 Na1 O59 134.41(15) . . ?
O62 Na1 O59 68.03(13) . . ?
O2 Na1 O59 89.19(11) . . ?
O56 Na1 O59 67.42(14) . . ?
O53 Na1 O1 118.39(13) . . ?
O62 Na1 O1 95.40(11) . . ?
O2 Na1 O1 58.60(9) . . ?
O56 Na1 O1 144.19(11) . . ?
O59 Na1 O1 104.63(11) . . ?
O53 Na1 O50 67.45(14) . . ?
O62 Na1 O50 68.42(14) . . ?
O2 Na1 O50 128.41(13) . . ?
O56 Na1 O50 127.95(13) . . ?
O59 Na1 O50 136.30(14) . . ?
O1 Na1 O50 82.86(11) . . ?
O53 Na1 S1 108.96(11) . . ?
O62 Na1 S1 121.74(10) . . ?
O2 Na1 S1 29.37(6) . . ?
O56 Na1 S1 115.25(10) . . ?
O59 Na1 S1 100.84(9) . . ?
O1 Na1 S1 29.53(6) . . ?
O50 Na1 S1 104.71(10) . . ?
O53 Na1 C55 48.58(16) . . ?
O62 Na1 C55 133.88(17) . . ?
O2 Na1 C55 75.92(15) . . ?
O56 Na1 C55 26.81(15) . . ?
O59 Na1 C55 92.38(18) . . ?
O1 Na1 C55 130.49(16) . . ?
O50 Na1 C55 115.56(17) . . ?
S1 Na1 C55 102.28(14) . . ?
O53 Na1 C57 92.66(17) . . ?
O62 Na1 C57 109.51(17) . . ?
O2 Na1 C57 71.35(13) . . ?
O56 Na1 C57 25.72(14) . . ?
O59 Na1 C57 48.24(16) . . ?
O1 Na1 C57 123.83(13) . . ?
O50 Na1 C57 152.87(15) . . ?
S1 Na1 C57 99.06(12) . . ?
C55 Na1 C57 45.15(19) . . ?
O2 S1 O1 109.82(15) . . ?
O2 S1 N2 115.42(16) . . ?
O1 S1 N2 111.61(16) . . ?
O2 S1 N1 111.64(15) . . ?
O1 S1 N1 115.24(16) . . ?
N2 S1 N1 92.31(15) . . ?
O2 S1 Al1 125.56(11) . . ?
O1 S1 Al1 124.60(12) . . ?
N2 S1 Al1 47.39(10) . . ?
N1 S1 Al1 44.93(11) . . ?
O2 S1 Na1 54.55(10) . . ?
O1 S1 Na1 56.04(11) . . ?
N2 S1 Na1 126.02(11) . . ?
N1 S1 Na1 141.64(12) . . ?
Al1 S1 Na1 173.39(6) . . ?
S1 O1 Na1 94.43(13) . . ?
S1 O2 Na1 96.08(13) . . ?
O3 S2 O4 115.86(16) . . ?
O3 S2 N4 115.02(16) . . ?
O4 S2 N4 95.09(15) . . ?
O3 S2 N3 109.76(16) . 2_656 ?
O4 S2 N3 107.33(15) . 2_656 ?
N4 S2 N3 112.97(16) . 2_656 ?
O3 S2 Al1 129.04(12) . . ?
O4 S2 Al1 49.90(9) . . ?
N4 S2 Al1 45.19(11) . . ?
N3 S2 Al1 121.19(11) 2_656 . ?
S2 O4 Al1 95.38(12) . . ?
C10 N1 S1 119.3(2) . . ?
C10 N1 Al1 134.8(2) . . ?
S1 N1 Al1 97.80(15) . . ?
N1 C10 C11 112.9(3) . . ?
C16 C11 C12 117.2(4) . . ?
C16 C11 C10 121.2(4) . . ?
C12 C11 C10 121.6(4) . . ?
C13 C12 C11 122.0(5) . . ?
C14 C13 C12 119.5(5) . . ?
C13 C14 C15 120.5(5) . . ?
C14 C15 C16 119.2(5) . . ?
C11 C16 C15 121.6(5) . . ?
C20 N2 S1 120.3(3) . . ?
C20 N2 Al1 137.8(3) . . ?
S1 N2 Al1 95.22(14) . . ?
N2 C20 C21 115.4(3) . . ?
C22 C21 C26 117.2(4) . . ?
C22 C21 C20 119.9(4) . . ?
C26 C21 C20 122.9(3) . . ?
C21 C22 C23 122.1(4) . . ?
C24 C23 C22 119.3(4) . . ?
C25 C24 C23 119.7(5) . . ?
C24 C25 C26 120.0(4) . . ?
C21 C26 C25 121.6(4) . . ?
C30 N3 S2 116.6(2) . 2_656 ?
C30 N3 Al1 119.9(2) . . ?
S2 N3 Al1 123.13(17) 2_656 . ?
N3 C30 C31 114.7(3) . . ?
C36 C31 C32 118.3(4) . . ?
C36 C31 C30 121.0(4) . . ?
C32 C31 C30 120.7(4) . . ?
C33 C32 C31 120.8(4) . . ?
C34 C33 C32 120.4(4) . . ?
C33 C34 C35 119.6(5) . . ?
C36 C35 C34 120.2(5) . . ?
C35 C36 C31 120.7(4) . . ?
N1 Al1 N4 120.63(14) . . ?
N1 Al1 N3 117.94(14) . . ?
N4 Al1 N3 120.79(14) . . ?
N1 Al1 N2 74.66(13) . . ?
N4 Al1 N2 103.05(13) . . ?
N3 Al1 N2 99.54(13) . . ?
N1 Al1 O4 94.32(12) . . ?
N4 Al1 O4 71.53(12) . . ?
N3 Al1 O4 96.61(12) . . ?
N2 Al1 O4 163.39(13) . . ?
N1 Al1 S2 110.46(10) . . ?
N4 Al1 S2 36.82(9) . . ?
N3 Al1 S2 112.59(10) . . ?
N2 Al1 S2 137.70(11) . . ?
O4 Al1 S2 34.72(7) . . ?
N1 Al1 S1 37.27(9) . . ?
N4 Al1 S1 117.88(10) . . ?
N3 Al1 S1 113.20(10) . . ?
N2 Al1 S1 37.39(9) . . ?
O4 Al1 S1 130.57(9) . . ?
S2 Al1 S1 133.50(5) . . ?
C40A N4 C40B 8.9(13) . . ?
C40A N4 S2 122.7(15) . . ?
C40B N4 S2 122(2) . . ?
C40A N4 Al1 138.6(15) . . ?
C40B N4 Al1 140(2) . . ?
S2 N4 Al1 98.00(16) . . ?
N4 C40A C41A 117.1(10) . . ?
C42A C41A C46A 119.1(9) . . ?
C42A C41A C40A 122.7(10) . . ?
C46A C41A C40A 118.2(10) . . ?
C41A C42A C43A 120.9(10) . . ?
C44A C43A C42A 118.4(11) . . ?
C45A C44A C43A 122.4(12) . . ?
C44A C45A C46A 119.2(11) . . ?
C45A C46A C41A 120.1(10) . . ?
N4 C40B C41B 115.6(14) . . ?
C46B C41B C42B 118.9(11) . . ?
C46B C41B C40B 119.0(13) . . ?
C42B C41B C40B 121.4(12) . . ?
C41B C42B C43B 119.8(12) . . ?
C44B C43B C42B 120.4(12) . . ?
C45B C44B C43B 120.2(13) . . ?
C44B C45B C46B 119.3(14) . . ?
C41B C46B C45B 121.4(13) . . ?
C51 O50 C64 118.2(5) . . ?
C51 O50 Na1 113.5(4) . . ?
C64 O50 Na1 112.9(3) . . ?
O50 C51 C52 116.3(6) . . ?
C51 C52 O53 110.0(5) . . ?
C54 O53 C52 115.0(5) . . ?
C54 O53 Na1 116.0(4) . . ?
C52 O53 Na1 117.1(3) . . ?
O53 C54 C55 109.2(5) . . ?
O56 C55 C54 106.3(5) . . ?
O56 C55 Na1 50.1(2) . . ?
C54 C55 Na1 81.1(3) . . ?
C57 O56 C55 114.4(5) . . ?
C57 O56 Na1 105.5(3) . . ?
C55 O56 Na1 103.1(3) . . ?
O56 C57 C58 107.3(5) . . ?
O56 C57 Na1 48.7(2) . . ?
C58 C57 Na1 84.2(3) . . ?
O59 C58 C57 108.5(4) . . ?
C60 O59 C58 114.6(5) . . ?
C60 O59 Na1 116.0(3) . . ?
C58 O59 Na1 114.5(3) . . ?
O59 C60 C61 108.4(5) . . ?
O62 C61 C60 108.1(4) . . ?
C63 O62 C61 115.0(5) . . ?
C63 O62 Na1 108.6(3) . . ?
C61 O62 Na1 106.4(3) . . ?
O62 C63 C64 109.2(5) . . ?
O50 C64 C63 108.2(4) . . ?
C4S O1S C1S 99.2(15) . . ?
C2S C1S O1S 113.3(14) . . ?
C2S C1S C4S 76.2(10) . . ?
O1S C1S C4S 39.9(8) . . ?
C1S C2S C3S 104.9(12) . . ?
C4S C3S C2S 101.3(13) . . ?
C3S C4S O1S 116.1(15) . . ?
C3S C4S C1S 77.4(10) . . ?
O1S C4S C1S 40.9(8) . . ?
C1S' O1S' C4S' 103.6(16) . . ?
C2S' C1S' O1S' 113.1(15) . . ?
C2S' C1S' C4S' 75.6(11) . . ?
O1S' C1S' C4S' 38.6(9) . . ?
C1S' C2S' C3S' 103.8(13) . . ?
C4S' C3S' C2S' 101.5(15) . . ?
C3S' C4S' O1S' 112.6(17) . . ?
C3S' C4S' C1S' 77.6(11) . . ?
O1S' C4S' C1S' 37.9(8) . . ?
C11S O11S C14S 96(2) . . ?
C12S C11S O11S 107(2) . . ?
C13S C12S C11S 103.9(18) . . ?
C12S C13S C14S 110.5(17) . . ?
C13S C14S O11S 103(2) . . ?
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
Na1 O53 2.370(4) . ?
Na1 O62 2.413(4) . ?
Na1 O2 2.427(3) . ?
Na1 O56 2.442(4) . ?
Na1 O59 2.446(4) . ?
Na1 O1 2.464(3) . ?
Na1 O50 2.466(4) . ?
Na1 S1 2.9622(17) . ?
Na1 C55 3.102(6) . ?
Na1 C57 3.130(5) . ?
S1 O2 1.461(3) . ?
S1 O1 1.464(3) . ?
S1 N2 1.599(3) . ?
S1 N1 1.602(3) . ?
S1 Al1 2.6214(14) . ?
S2 O3 1.438(3) . ?
S2 O4 1.495(3) . ?
S2 N4 1.581(3) . ?
S2 N3 1.597(3) 2_656 ?
S2 Al1 2.6134(14) . ?
O4 Al1 2.008(2) . ?
N1 C10 1.478(5) . ?
N1 Al1 1.869(3) . ?
C10 C11 1.487(5) . ?
C11 C16 1.382(5) . ?
C11 C12 1.384(5) . ?
C12 C13 1.377(6) . ?
C13 C14 1.368(7) . ?
C14 C15 1.373(7) . ?
C15 C16 1.389(6) . ?
N2 C20 1.456(4) . ?
N2 Al1 1.937(3) . ?
C20 C21 1.514(5) . ?
C21 C22 1.367(5) . ?
C21 C26 1.374(5) . ?
C22 C23 1.380(6) . ?
C23 C24 1.367(6) . ?
C24 C25 1.365(6) . ?
C25 C26 1.375(5) . ?
N3 C30 1.501(4) . ?
N3 S2 1.597(3) 2_656 ?
N3 Al1 1.891(3) . ?
C30 C31 1.508(5) . ?
C31 C36 1.384(5) . ?
C31 C32 1.384(5) . ?
C32 C33 1.372(6) . ?
C33 C34 1.365(6) . ?
C34 C35 1.379(6) . ?
C35 C36 1.373(6) . ?
Al1 N4 1.872(3) . ?
N4 C40A 1.451(10) . ?
N4 C40B 1.453(13) . ?
C40A C41A 1.510(10) . ?
C41A C42A 1.367(10) . ?
C41A C46A 1.398(10) . ?
C42A C43A 1.408(10) . ?
C43A C44A 1.362(11) . ?
C44A C45A 1.359(11) . ?
C45A C46A 1.394(11) . ?
C40B C41B 1.514(13) . ?
C41B C46B 1.380(12) . ?
C41B C42B 1.381(12) . ?
C42B C43B 1.391(11) . ?
C43B C44B 1.374(12) . ?
C44B C45B 1.370(13) . ?
C45B C46B 1.386(13) . ?
O50 C51 1.382(7) . ?
O50 C64 1.392(6) . ?
C51 C52 1.385(8) . ?
C52 O53 1.437(6) . ?
O53 C54 1.386(6) . ?
C54 C55 1.493(8) . ?
C55 O56 1.436(7) . ?
O56 C57 1.410(6) . ?
C57 C58 1.465(8) . ?
C58 O59 1.446(6) . ?
O59 C60 1.386(7) . ?
C60 C61 1.493(8) . ?
C61 O62 1.435(6) . ?
O62 C63 1.400(6) . ?
C63 C64 1.464(8) . ?
O1S C4S 1.313(15) . ?
O1S C1S 1.340(14) . ?
C1S C2S 1.242(15) . ?
C1S C4S 2.02(2) . ?
C2S C3S 1.450(17) . ?
C3S C4S 1.269(15) . ?
O1S' C1S' 1.286(14) . ?
O1S' C4S' 1.306(16) . ?
C1S' C2S' 1.272(15) . ?
C1S' C4S' 2.04(2) . ?
C2S' C3S' 1.461(19) . ?
C3S' C4S' 1.266(17) . ?
O11S C11S 1.53(3) . ?
O11S C14S 1.59(2) . ?
C11S C12S 1.45(2) . ?
C12S C13S 1.43(3) . ?
C13S C14S 1.478(19) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O53 Na1 S1 O2 76.68(17) . . . . ?
O62 Na1 S1 O2 -139.07(18) . . . . ?
O56 Na1 S1 O2 1.70(18) . . . . ?
O59 Na1 S1 O2 -68.31(17) . . . . ?
O1 Na1 S1 O2 -168.9(2) . . . . ?
O50 Na1 S1 O2 147.48(18) . . . . ?
C55 Na1 S1 O2 26.6(2) . . . . ?
C57 Na1 S1 O2 -19.31(19) . . . . ?
O53 Na1 S1 O1 -114.41(18) . . . . ?
O62 Na1 S1 O1 29.83(18) . . . . ?
O2 Na1 S1 O1 168.9(2) . . . . ?
O56 Na1 S1 O1 170.60(19) . . . . ?
O59 Na1 S1 O1 100.59(17) . . . . ?
O50 Na1 S1 O1 -43.62(17) . . . . ?
C55 Na1 S1 O1 -164.5(2) . . . . ?
C57 Na1 S1 O1 149.6(2) . . . . ?
O53 Na1 S1 N2 -21.01(19) . . . . ?
O62 Na1 S1 N2 123.23(18) . . . . ?
O2 Na1 S1 N2 -97.7(2) . . . . ?
O56 Na1 S1 N2 -96.00(19) . . . . ?
O59 Na1 S1 N2 -166.00(17) . . . . ?
O1 Na1 S1 N2 93.4(2) . . . . ?
O50 Na1 S1 N2 49.78(19) . . . . ?
C55 Na1 S1 N2 -71.1(2) . . . . ?
C57 Na1 S1 N2 -117.0(2) . . . . ?
O53 Na1 S1 N1 156.9(2) . . . . ?
O62 Na1 S1 N1 -58.9(2) . . . . ?
O2 Na1 S1 N1 80.2(2) . . . . ?
O56 Na1 S1 N1 81.9(2) . . . . ?
O59 Na1 S1 N1 11.9(2) . . . . ?
O1 Na1 S1 N1 -88.7(2) . . . . ?
O50 Na1 S1 N1 -132.3(2) . . . . ?
C55 Na1 S1 N1 106.8(2) . . . . ?
C57 Na1 S1 N1 60.9(2) . . . . ?
O2 S1 O1 Na1 9.60(17) . . . . ?
N2 S1 O1 Na1 -119.72(14) . . . . ?
N1 S1 O1 Na1 136.70(14) . . . . ?
Al1 S1 O1 Na1 -172.03(7) . . . . ?
O53 Na1 O1 S1 78.20(17) . . . . ?
O62 Na1 O1 S1 -154.85(15) . . . . ?
O2 Na1 O1 S1 -6.35(11) . . . . ?
O56 Na1 O1 S1 -14.6(3) . . . . ?
O59 Na1 O1 S1 -86.18(16) . . . . ?
O50 Na1 O1 S1 137.74(16) . . . . ?
C55 Na1 O1 S1 20.0(3) . . . . ?
C57 Na1 O1 S1 -37.0(2) . . . . ?
O1 S1 O2 Na1 -9.77(17) . . . . ?
N2 S1 O2 Na1 117.44(14) . . . . ?
N1 S1 O2 Na1 -138.86(14) . . . . ?
Al1 S1 O2 Na1 171.88(7) . . . . ?
O53 Na1 O2 S1 -110.78(16) . . . . ?
O62 Na1 O2 S1 61.5(2) . . . . ?
O56 Na1 O2 S1 -178.46(16) . . . . ?
O59 Na1 O2 S1 114.12(15) . . . . ?
O1 Na1 O2 S1 6.38(12) . . . . ?
O50 Na1 O2 S1 -41.6(2) . . . . ?
C55 Na1 O2 S1 -153.2(2) . . . . ?
C57 Na1 O2 S1 159.8(2) . . . . ?
O3 S2 O4 Al1 120.46(15) . . . . ?
N4 S2 O4 Al1 -0.53(15) . . . . ?
N3 S2 O4 Al1 -116.52(14) 2_656 . . . ?
O2 S1 N1 C10 33.9(3) . . . . ?
O1 S1 N1 C10 -92.2(3) . . . . ?
N2 S1 N1 C10 152.5(3) . . . . ?
Al1 S1 N1 C10 153.2(4) . . . . ?
Na1 S1 N1 C10 -25.8(4) . . . . ?
O2 S1 N1 Al1 -119.23(16) . . . . ?
O1 S1 N1 Al1 114.60(17) . . . . ?
N2 S1 N1 Al1 -0.65(17) . . . . ?
Na1 S1 N1 Al1 -178.94(9) . . . . ?
S1 N1 C10 C11 99.9(4) . . . . ?
Al1 N1 C10 C11 -119.1(4) . . . . ?
N1 C10 C11 C16 -104.1(4) . . . . ?
N1 C10 C11 C12 76.2(4) . . . . ?
C16 C11 C12 C13 -0.7(6) . . . . ?
C10 C11 C12 C13 179.0(4) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C13 C14 C15 C16 0.9(9) . . . . ?
C12 C11 C16 C15 1.3(7) . . . . ?
C10 C11 C16 C15 -178.4(4) . . . . ?
C14 C15 C16 C11 -1.4(8) . . . . ?
O2 S1 N2 C20 -87.8(3) . . . . ?
O1 S1 N2 C20 38.5(3) . . . . ?
N1 S1 N2 C20 156.8(3) . . . . ?
Al1 S1 N2 C20 156.2(4) . . . . ?
Na1 S1 N2 C20 -24.5(3) . . . . ?
O2 S1 N2 Al1 115.96(15) . . . . ?
O1 S1 N2 Al1 -117.74(15) . . . . ?
N1 S1 N2 Al1 0.63(16) . . . . ?
Na1 S1 N2 Al1 179.32(7) . . . . ?
S1 N2 C20 C21 91.4(4) . . . . ?
Al1 N2 C20 C21 -125.4(4) . . . . ?
N2 C20 C21 C22 -178.9(4) . . . . ?
N2 C20 C21 C26 -1.0(6) . . . . ?
C26 C21 C22 C23 -0.9(7) . . . . ?
C20 C21 C22 C23 177.2(5) . . . . ?
C21 C22 C23 C24 1.1(9) . . . . ?
C22 C23 C24 C25 0.4(10) . . . . ?
C23 C24 C25 C26 -2.0(9) . . . . ?
C22 C21 C26 C25 -0.8(7) . . . . ?
C20 C21 C26 C25 -178.8(4) . . . . ?
C24 C25 C26 C21 2.2(8) . . . . ?
S2 N3 C30 C31 78.0(4) 2_656 . . . ?
Al1 N3 C30 C31 -109.1(3) . . . . ?
N3 C30 C31 C36 74.6(5) . . . . ?
N3 C30 C31 C32 -108.0(4) . . . . ?
C36 C31 C32 C33 -1.1(6) . . . . ?
C30 C31 C32 C33 -178.5(4) . . . . ?
C31 C32 C33 C34 0.2(7) . . . . ?
C32 C33 C34 C35 -0.5(8) . . . . ?
C33 C34 C35 C36 1.7(8) . . . . ?
C34 C35 C36 C31 -2.6(7) . . . . ?
C32 C31 C36 C35 2.3(6) . . . . ?
C30 C31 C36 C35 179.7(4) . . . . ?
C10 N1 Al1 N4 -49.5(4) . . . . ?
S1 N1 Al1 N4 96.85(17) . . . . ?
C10 N1 Al1 N3 121.4(3) . . . . ?
S1 N1 Al1 N3 -92.25(17) . . . . ?
C10 N1 Al1 N2 -145.8(4) . . . . ?
S1 N1 Al1 N2 0.56(14) . . . . ?
C10 N1 Al1 O4 21.6(4) . . . . ?
S1 N1 Al1 O4 167.92(14) . . . . ?
C10 N1 Al1 S2 -10.0(4) . . . . ?
S1 N1 Al1 S2 136.31(11) . . . . ?
C10 N1 Al1 S1 -146.3(4) . . . . ?
C30 N3 Al1 N1 37.4(3) . . . . ?
S2 N3 Al1 N1 -150.21(18) 2_656 . . . ?
C30 N3 Al1 N4 -151.7(2) . . . . ?
S2 N3 Al1 N4 20.7(3) 2_656 . . . ?
C30 N3 Al1 N2 -40.2(3) . . . . ?
S2 N3 Al1 N2 132.2(2) 2_656 . . . ?
C30 N3 Al1 O4 135.9(3) . . . . ?
S2 N3 Al1 O4 -51.7(2) 2_656 . . . ?
C30 N3 Al1 S2 167.9(2) . . . . ?
S2 N3 Al1 S2 -19.7(2) 2_656 . . . ?
C30 N3 Al1 S1 -3.8(3) . . . . ?
S2 N3 Al1 S1 168.62(16) 2_656 . . . ?
C20 N2 Al1 N1 -149.3(4) . . . . ?
S1 N2 Al1 N1 -0.56(14) . . . . ?
C20 N2 Al1 N4 92.1(4) . . . . ?
S1 N2 Al1 N4 -119.16(15) . . . . ?
C20 N2 Al1 N3 -32.8(4) . . . . ?
S1 N2 Al1 N3 115.97(15) . . . . ?
C20 N2 Al1 O4 161.0(4) . . . . ?
S1 N2 Al1 O4 -50.3(5) . . . . ?
C20 N2 Al1 S2 107.0(4) . . . . ?
S1 N2 Al1 S2 -104.26(16) . . . . ?
C20 N2 Al1 S1 -148.7(5) . . . . ?
S2 O4 Al1 N1 -120.42(15) . . . . ?
S2 O4 Al1 N4 0.47(13) . . . . ?
S2 O4 Al1 N3 120.78(14) . . . . ?
S2 O4 Al1 N2 -72.9(5) . . . . ?
S2 O4 Al1 S1 -110.82(12) . . . . ?
O3 S2 Al1 N1 -26.3(2) . . . . ?
O4 S2 Al1 N1 66.60(17) . . . . ?
N4 S2 Al1 N1 -114.15(19) . . . . ?
N3 S2 Al1 N1 153.47(17) 2_656 . . . ?
O3 S2 Al1 N4 87.8(2) . . . . ?
O4 S2 Al1 N4 -179.2(2) . . . . ?
N3 S2 Al1 N4 -92.4(2) 2_656 . . . ?
O3 S2 Al1 N3 -160.51(18) . . . . ?
O4 S2 Al1 N3 -67.57(17) . . . . ?
N4 S2 Al1 N3 111.68(19) . . . . ?
N3 S2 Al1 N3 19.3(2) 2_656 . . . ?
O3 S2 Al1 N2 63.1(2) . . . . ?
O4 S2 Al1 N2 156.0(2) . . . . ?
N4 S2 Al1 N2 -24.7(2) . . . . ?
N3 S2 Al1 N2 -117.1(2) 2_656 . . . ?
O3 S2 Al1 O4 -92.9(2) . . . . ?
N4 S2 Al1 O4 179.2(2) . . . . ?
N3 S2 Al1 O4 86.87(19) 2_656 . . . ?
O3 S2 Al1 S1 8.88(19) . . . . ?
O4 S2 Al1 S1 101.82(14) . . . . ?
N4 S2 Al1 S1 -78.93(17) . . . . ?
N3 S2 Al1 S1 -171.31(14) 2_656 . . . ?
O2 S1 Al1 N1 85.7(2) . . . . ?
O1 S1 Al1 N1 -92.4(2) . . . . ?
N2 S1 Al1 N1 179.1(2) . . . . ?
O2 S1 Al1 N4 -19.16(19) . . . . ?
O1 S1 Al1 N4 162.72(17) . . . . ?
N2 S1 Al1 N4 74.24(19) . . . . ?
N1 S1 Al1 N4 -104.87(19) . . . . ?
O2 S1 Al1 N3 -168.11(17) . . . . ?
O1 S1 Al1 N3 13.77(19) . . . . ?
N2 S1 Al1 N3 -74.71(18) . . . . ?
N1 S1 Al1 N3 106.18(19) . . . . ?
O2 S1 Al1 N2 -93.4(2) . . . . ?
O1 S1 Al1 N2 88.5(2) . . . . ?
N1 S1 Al1 N2 -179.1(2) . . . . ?
O2 S1 Al1 O4 69.76(18) . . . . ?
O1 S1 Al1 O4 -108.36(18) . . . . ?
N2 S1 Al1 O4 163.17(19) . . . . ?
N1 S1 Al1 O4 -15.95(19) . . . . ?
O2 S1 Al1 S2 22.55(17) . . . . ?
O1 S1 Al1 S2 -155.57(15) . . . . ?
N2 S1 Al1 S2 115.95(17) . . . . ?
N1 S1 Al1 S2 -63.16(17) . . . . ?
O3 S2 N4 C40A 67.0(8) . . . . ?
O4 S2 N4 C40A -171.4(8) . . . . ?
N3 S2 N4 C40A -60.1(8) 2_656 . . . ?
Al1 S2 N4 C40A -172.0(8) . . . . ?
O3 S2 N4 C40B 56.5(10) . . . . ?
O4 S2 N4 C40B 178.1(10) . . . . ?
N3 S2 N4 C40B -70.6(10) 2_656 . . . ?
Al1 S2 N4 C40B 177.5(10) . . . . ?
O3 S2 N4 Al1 -121.08(17) . . . . ?
O4 S2 N4 Al1 0.58(16) . . . . ?
N3 S2 N4 Al1 111.83(16) 2_656 . . . ?
N1 Al1 N4 C40A -106.7(10) . . . . ?
N3 Al1 N4 C40A 82.6(10) . . . . ?
N2 Al1 N4 C40A -27.0(10) . . . . ?
O4 Al1 N4 C40A 169.3(10) . . . . ?
S2 Al1 N4 C40A 169.8(10) . . . . ?
S1 Al1 N4 C40A -63.9(10) . . . . ?
N1 Al1 N4 C40B -93.3(13) . . . . ?
N3 Al1 N4 C40B 96.1(13) . . . . ?
N2 Al1 N4 C40B -13.5(13) . . . . ?
O4 Al1 N4 C40B -177.2(13) . . . . ?
S2 Al1 N4 C40B -176.8(13) . . . . ?
S1 Al1 N4 C40B -50.4(13) . . . . ?
N1 Al1 N4 S2 83.50(18) . . . . ?
N3 Al1 N4 S2 -87.14(18) . . . . ?
N2 Al1 N4 S2 163.22(15) . . . . ?
O4 Al1 N4 S2 -0.45(13) . . . . ?
S1 Al1 N4 S2 126.35(11) . . . . ?
C40B N4 C40A C41A -3(22) . . . . ?
S2 N4 C40A C41A -92(3) . . . . ?
Al1 N4 C40A C41A 100(2) . . . . ?
N4 C40A C41A C42A -20(4) . . . . ?
N4 C40A C41A C46A 164(2) . . . . ?
C46A C41A C42A C43A 1.7(15) . . . . ?
C40A C41A C42A C43A -175(3) . . . . ?
C41A C42A C43A C44A -1.4(18) . . . . ?
C42A C43A C44A C45A 2(3) . . . . ?
C43A C44A C45A C46A -2(4) . . . . ?
C44A C45A C46A C41A 2(3) . . . . ?
C42A C41A C46A C45A -2(2) . . . . ?
C40A C41A C46A C45A 174(3) . . . . ?
C40A N4 C40B C41B 176(27) . . . . ?
S2 N4 C40B C41B -87(4) . . . . ?
Al1 N4 C40B C41B 89(4) . . . . ?
N4 C40B C41B C46B 170(3) . . . . ?
N4 C40B C41B C42B -20(5) . . . . ?
C46B C41B C42B C43B 1(2) . . . . ?
C40B C41B C42B C43B -169(4) . . . . ?
C41B C42B C43B C44B -0.9(17) . . . . ?
C42B C43B C44B C45B -1(4) . . . . ?
C43B C44B C45B C46B 2(5) . . . . ?
C42B C41B C46B C45B 1(4) . . . . ?
C40B C41B C46B C45B 171(4) . . . . ?
C44B C45B C46B C41B -2(5) . . . . ?
O53 Na1 O50 C51 8.2(4) . . . . ?
O62 Na1 O50 C51 144.7(5) . . . . ?
O2 Na1 O50 C51 -76.9(5) . . . . ?
O56 Na1 O50 C51 43.3(5) . . . . ?
O59 Na1 O50 C51 139.6(4) . . . . ?
O1 Na1 O50 C51 -116.6(4) . . . . ?
S1 Na1 O50 C51 -96.6(4) . . . . ?
C55 Na1 O50 C51 15.1(5) . . . . ?
C57 Na1 O50 C51 53.8(6) . . . . ?
O53 Na1 O50 C64 -129.7(4) . . . . ?
O62 Na1 O50 C64 6.8(3) . . . . ?
O2 Na1 O50 C64 145.2(3) . . . . ?
O56 Na1 O50 C64 -94.6(4) . . . . ?
O59 Na1 O50 C64 1.8(4) . . . . ?
O1 Na1 O50 C64 105.5(4) . . . . ?
S1 Na1 O50 C64 125.5(3) . . . . ?
C55 Na1 O50 C64 -122.8(4) . . . . ?
C57 Na1 O50 C64 -84.1(5) . . . . ?
C64 O50 C51 C52 103.1(7) . . . . ?
Na1 O50 C51 C52 -32.4(8) . . . . ?
O50 C51 C52 O53 45.6(9) . . . . ?
C51 C52 O53 C54 -178.5(6) . . . . ?
C51 C52 O53 Na1 -37.0(8) . . . . ?
O62 Na1 O53 C54 109.5(4) . . . . ?
O2 Na1 O53 C54 -76.1(4) . . . . ?
O56 Na1 O53 C54 5.5(4) . . . . ?
O59 Na1 O53 C54 22.9(5) . . . . ?
O1 Na1 O53 C54 -135.7(4) . . . . ?
O50 Na1 O53 C54 156.4(4) . . . . ?
S1 Na1 O53 C54 -105.1(4) . . . . ?
C55 Na1 O53 C54 -15.3(4) . . . . ?
C57 Na1 O53 C54 -4.5(4) . . . . ?
O62 Na1 O53 C52 -31.6(5) . . . . ?
O2 Na1 O53 C52 142.9(4) . . . . ?
O56 Na1 O53 C52 -135.6(4) . . . . ?
O59 Na1 O53 C52 -118.2(4) . . . . ?
O1 Na1 O53 C52 83.2(4) . . . . ?
O50 Na1 O53 C52 15.3(4) . . . . ?
S1 Na1 O53 C52 113.9(4) . . . . ?
C55 Na1 O53 C52 -156.3(5) . . . . ?
C57 Na1 O53 C52 -145.6(4) . . . . ?
C52 O53 C54 C55 167.6(5) . . . . ?
Na1 O53 C54 C55 25.7(7) . . . . ?
O53 C54 C55 O56 -61.3(7) . . . . ?
O53 C54 C55 Na1 -17.6(4) . . . . ?
O53 Na1 C55 O56 132.9(4) . . . . ?
O62 Na1 C55 O56 40.5(4) . . . . ?
O2 Na1 C55 O56 -109.4(3) . . . . ?
O59 Na1 C55 O56 -20.9(3) . . . . ?
O1 Na1 C55 O56 -132.5(3) . . . . ?
O50 Na1 C55 O56 124.4(3) . . . . ?
S1 Na1 C55 O56 -122.5(3) . . . . ?
C57 Na1 C55 O56 -31.9(3) . . . . ?
O53 Na1 C55 C54 12.8(3) . . . . ?
O62 Na1 C55 C54 -79.6(5) . . . . ?
O2 Na1 C55 C54 130.5(4) . . . . ?
O56 Na1 C55 C54 -120.1(6) . . . . ?
O59 Na1 C55 C54 -141.0(4) . . . . ?
O1 Na1 C55 C54 107.4(4) . . . . ?
O50 Na1 C55 C54 4.3(5) . . . . ?
S1 Na1 C55 C54 117.4(4) . . . . ?
C57 Na1 C55 C54 -152.0(5) . . . . ?
C54 C55 O56 C57 177.0(5) . . . . ?
Na1 C55 O56 C57 114.1(4) . . . . ?
C54 C55 O56 Na1 62.9(5) . . . . ?
O53 Na1 O56 C57 -156.4(4) . . . . ?
O62 Na1 O56 C57 89.9(4) . . . . ?
O2 Na1 O56 C57 -53.8(4) . . . . ?
O59 Na1 O56 C57 37.0(4) . . . . ?
O1 Na1 O56 C57 -46.8(5) . . . . ?
O50 Na1 O56 C57 168.9(3) . . . . ?
S1 Na1 O56 C57 -54.7(4) . . . . ?
C55 Na1 O56 C57 -120.3(5) . . . . ?
O53 Na1 O56 C55 -36.0(3) . . . . ?
O62 Na1 O56 C55 -149.7(3) . . . . ?
O2 Na1 O56 C55 66.5(3) . . . . ?
O59 Na1 O56 C55 157.3(4) . . . . ?
O1 Na1 O56 C55 73.6(4) . . . . ?
O50 Na1 O56 C55 -70.7(4) . . . . ?
S1 Na1 O56 C55 65.7(3) . . . . ?
C57 Na1 O56 C55 120.3(5) . . . . ?
C55 O56 C57 C58 -178.1(4) . . . . ?
Na1 O56 C57 C58 -65.5(4) . . . . ?
C55 O56 C57 Na1 -112.7(4) . . . . ?
O53 Na1 C57 O56 22.0(4) . . . . ?
O62 Na1 C57 O56 -99.9(4) . . . . ?
O2 Na1 C57 O56 121.8(4) . . . . ?
O59 Na1 C57 O56 -131.9(4) . . . . ?
O1 Na1 C57 O56 149.1(3) . . . . ?
O50 Na1 C57 O56 -19.4(6) . . . . ?
S1 Na1 C57 O56 131.6(3) . . . . ?
C55 Na1 C57 O56 33.3(3) . . . . ?
O53 Na1 C57 C58 141.2(3) . . . . ?
O62 Na1 C57 C58 19.3(4) . . . . ?
O2 Na1 C57 C58 -119.0(3) . . . . ?
O56 Na1 C57 C58 119.2(5) . . . . ?
O59 Na1 C57 C58 -12.7(3) . . . . ?
O1 Na1 C57 C58 -91.7(3) . . . . ?
O50 Na1 C57 C58 99.8(5) . . . . ?
S1 Na1 C57 C58 -109.2(3) . . . . ?
C55 Na1 C57 C58 152.5(4) . . . . ?
O56 C57 C58 O59 60.4(5) . . . . ?
Na1 C57 C58 O59 17.0(3) . . . . ?
C57 C58 O59 C60 -161.6(4) . . . . ?
C57 C58 O59 Na1 -24.1(5) . . . . ?
O53 Na1 O59 C60 112.9(4) . . . . ?
O62 Na1 O59 C60 3.5(3) . . . . ?
O2 Na1 O59 C60 -143.6(3) . . . . ?
O56 Na1 O59 C60 130.5(4) . . . . ?
O1 Na1 O59 C60 -86.5(3) . . . . ?
O50 Na1 O59 C60 8.5(4) . . . . ?
S1 Na1 O59 C60 -116.5(3) . . . . ?
C55 Na1 O59 C60 140.5(4) . . . . ?
C57 Na1 O59 C60 150.9(4) . . . . ?
O53 Na1 O59 C58 -24.0(4) . . . . ?
O62 Na1 O59 C58 -133.4(3) . . . . ?
O2 Na1 O59 C58 79.5(3) . . . . ?
O56 Na1 O59 C58 -6.4(3) . . . . ?
O1 Na1 O59 C58 136.6(3) . . . . ?
O50 Na1 O59 C58 -128.4(3) . . . . ?
S1 Na1 O59 C58 106.6(3) . . . . ?
C55 Na1 O59 C58 3.6(3) . . . . ?
C57 Na1 O59 C58 14.1(3) . . . . ?
C58 O59 C60 C61 163.1(4) . . . . ?
Na1 O59 C60 C61 26.3(5) . . . . ?
O59 C60 C61 O62 -59.0(6) . . . . ?
C60 C61 O62 C63 -178.5(5) . . . . ?
C60 C61 O62 Na1 61.3(5) . . . . ?
O53 Na1 O62 C63 72.5(4) . . . . ?
O2 Na1 O62 C63 -98.9(4) . . . . ?
O56 Na1 O62 C63 149.6(4) . . . . ?
O59 Na1 O62 C63 -157.8(4) . . . . ?
O1 Na1 O62 C63 -54.2(4) . . . . ?
O50 Na1 O62 C63 25.9(4) . . . . ?
S1 Na1 O62 C63 -68.5(4) . . . . ?
C55 Na1 O62 C63 131.2(4) . . . . ?
C57 Na1 O62 C63 177.0(4) . . . . ?
O53 Na1 O62 C61 -163.3(3) . . . . ?
O2 Na1 O62 C61 25.3(4) . . . . ?
O56 Na1 O62 C61 -86.2(4) . . . . ?
O59 Na1 O62 C61 -33.6(3) . . . . ?
O1 Na1 O62 C61 70.1(3) . . . . ?
O50 Na1 O62 C61 150.2(4) . . . . ?
S1 Na1 O62 C61 55.8(4) . . . . ?
C55 Na1 O62 C61 -104.5(4) . . . . ?
C57 Na1 O62 C61 -58.7(4) . . . . ?
C61 O62 C63 C64 -175.6(4) . . . . ?
Na1 O62 C63 C64 -56.6(5) . . . . ?
C51 O50 C64 C63 -172.8(5) . . . . ?
Na1 O50 C64 C63 -37.1(5) . . . . ?
O62 C63 C64 O50 63.9(6) . . . . ?
C4S O1S C1S C2S -23(3) . . . . ?
O1S C1S C2S C3S 18(3) . . . . ?
C4S C1S C2S C3S 3(2) . . . . ?
C1S C2S C3S C4S -4(3) . . . . ?
C2S C3S C4S O1S -11(4) . . . . ?
C2S C3S C4S C1S 3(2) . . . . ?
C1S O1S C4S C3S 20(3) . . . . ?
C2S C1S C4S C3S -3(2) . . . . ?
O1S C1S C4S C3S -161(3) . . . . ?
C2S C1S C4S O1S 158(3) . . . . ?
C4S' O1S' C1S' C2S' 14(4) . . . . ?
O1S' C1S' C2S' C3S' -1(4) . . . . ?
C4S' C1S' C2S' C3S' 8(2) . . . . ?
C1S' C2S' C3S' C4S' -12(4) . . . . ?
C2S' C3S' C4S' O1S' 22(4) . . . . ?
C2S' C3S' C4S' C1S' 8(2) . . . . ?
C1S' O1S' C4S' C3S' -24(4) . . . . ?
C2S' C1S' C4S' C3S' -9(3) . . . . ?
O1S' C1S' C4S' C3S' 158(4) . . . . ?
C2S' C1S' C4S' O1S' -167(4) . . . . ?
C14S O11S C11S C12S 44(3) . . . . ?
O11S C11S C12S C13S -37(3) . . . . ?
C11S C12S C13S C14S 12(3) . . . . ?
C12S C13S C14S O11S 16(3) . . . . ?
C11S O11S C14S C13S -35(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139133474
