#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:59:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179550 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501996.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_4501996
loop_
_publ_author_name
'Danylyuk, Oksana'
'Leśniewska, Barbara'
'Suwinska, Kinga'
'Matoussi, Nabila'
'Coleman, Anthony W.'
_publ_section_title
;
 Structural Diversity in the Crystalline Complexes
 ofpara-Sulfonato-calix[4]arene with Bipyridinium Derivatives
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4542
_journal_paper_doi               10.1021/cg100831c
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety
;
 2(C28H20O16S4 4-),2(C12H14N2 2+)C6H7N 1+,Al(H2O)6 3+,O7H4,C2OH6
;
_chemical_formula_sum            'C88 H97 Al N5 O46 S8'
_chemical_formula_weight         2244.25
_chemical_name_systematic
;
 ?
;
_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_method           SHELXL-97
_cell_angle_alpha                102.7541(6)
_cell_angle_beta                 95.0592(7)
_cell_angle_gamma                93.755(1)
_cell_formula_units_Z            1
_cell_length_a                   11.5852(3)
_cell_length_b                   12.3474(3)
_cell_length_c                   17.3879(3)
_cell_measurement_reflns_used    17822
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.75
_cell_volume                     2407.21(10)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaApexII
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9897
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1169
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.055
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         9816
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0415P)²+2.5707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                9020
_reflns_number_total             9816
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg100831c_si_002.cif
_cod_data_source_block           complex_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2407.2(1)
_cod_database_code               4501996
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
C1 C 0.37144(14) 1.07383(14) 0.19553(10) 0.0173(3) Uani 1 1 d . . .
C2 C 0.43911(14) 1.09653(14) 0.26959(10) 0.0163(3) Uani 1 1 d . . .
C3 C 0.42254(14) 1.19149(14) 0.32561(10) 0.0163(3) Uani 1 1 d . . .
H3 H 0.4687 1.2091 0.3754 0.020 Uiso 1 1 calc R . .
C4 C 0.33810(14) 1.26148(13) 0.30921(10) 0.0159(3) Uani 1 1 d . . .
C5 C 0.27082(14) 1.23827(14) 0.23643(10) 0.0173(3) Uani 1 1 d . . .
H5 H 0.2137 1.2865 0.2262 0.021 Uiso 1 1 calc R . .
C6 C 0.28678(14) 1.14420(14) 0.17806(10) 0.0174(3) Uani 1 1 d . . .
C7 C 0.21110(16) 1.11938(15) 0.09881(10) 0.0208(3) Uani 1 1 d . . .
H7A H 0.1766 1.1883 0.0918 0.025 Uiso 1 1 calc R . .
H7B H 0.2608 1.0971 0.0555 0.025 Uiso 1 1 calc R . .
C8 C 0.12469(17) 0.91749(15) 0.05194(10) 0.0229(4) Uani 1 1 d . A .
C9 C 0.11394(15) 1.02784(14) 0.09201(10) 0.0191(3) Uani 1 1 d . . .
C10 C 0.01185(15) 1.05190(14) 0.12606(10) 0.0193(3) Uani 1 1 d . A .
H10 H 0.0022 1.1262 0.1525 0.023 Uiso 1 1 calc R . .
C11 C -0.07642(16) 0.96786(15) 0.12169(10) 0.0221(4) Uani 1 1 d . . .
C12 C -0.06247(18) 0.85847(15) 0.08393(10) 0.0252(4) Uani 1 1 d . A .
H12 H -0.1224 0.8013 0.0822 0.030 Uiso 1 1 calc R . .
C13 C 0.03827(18) 0.83215(15) 0.04882(10) 0.0255(4) Uani 1 1 d . . .
C14 C 0.0536(2) 0.71153(16) 0.00989(11) 0.0332(5) Uani 1 1 d . A .
H14A H -0.0197 0.6764 -0.0221 0.040 Uiso 1 1 calc R . .
H14B H 0.1154 0.7094 -0.0262 0.040 Uiso 1 1 calc R . .
C15 C 0.20081(19) 0.65342(14) 0.10702(10) 0.0263(4) Uani 1 1 d . A .
C16 C 0.0859(2) 0.64651(15) 0.07228(10) 0.0276(4) Uani 1 1 d . . .
C17 C 0.00073(19) 0.58264(15) 0.09837(10) 0.0268(4) Uani 1 1 d . A .
H17 H -0.0776 0.5772 0.0756 0.032 Uiso 1 1 calc R . .
C18 C 0.02953(18) 0.52690(14) 0.15752(10) 0.0247(4) Uani 1 1 d . . .
C19 C 0.14393(17) 0.53359(14) 0.19118(10) 0.0232(4) Uani 1 1 d . A .
H19 H 0.1626 0.4943 0.2312 0.028 Uiso 1 1 calc R . .
C20 C 0.23098(18) 0.59706(14) 0.16690(10) 0.0236(4) Uani 1 1 d . . .
C21 C 0.35307(17) 0.61053(15) 0.20797(11) 0.0245(4) Uani 1 1 d . A .
H21A H 0.4096 0.6071 0.1682 0.029 Uiso 1 1 calc R . .
H21B H 0.3643 0.5487 0.2350 0.029 Uiso 1 1 calc R . .
C22 C 0.44770(16) 0.81006(14) 0.25543(10) 0.0208(4) Uani 1 1 d . A .
C23 C 0.37532(15) 0.72143(14) 0.26857(10) 0.0202(3) Uani 1 1 d . . .
C24 C 0.32022(15) 0.73723(14) 0.33762(10) 0.0193(3) Uani 1 1 d . A .
H24 H 0.2714 0.6779 0.3473 0.023 Uiso 1 1 calc R . .
C25 C 0.33574(14) 0.83882(14) 0.39261(10) 0.0178(3) Uani 1 1 d . . .
C26 C 0.40326(14) 0.92741(14) 0.37724(10) 0.0171(3) Uani 1 1 d . A .
H26 H 0.4121 0.9972 0.4144 0.020 Uiso 1 1 calc R . .
C27 C 0.45828(14) 0.91512(14) 0.30786(10) 0.0171(3) Uani 1 1 d . . .
C28 C 0.52403(14) 1.01619(14) 0.29027(10) 0.0175(3) Uani 1 1 d . A .
H28A H 0.5780 1.0541 0.3372 0.021 Uiso 1 1 calc R . .
H28B H 0.5705 0.9920 0.2454 0.021 Uiso 1 1 calc R . .
S1 S 0.31196(3) 1.37209(3) 0.38688(2) 0.01540(10) Uani 1 1 d . . .
S3 S -0.07694(4) 0.45143(4) 0.19604(3) 0.02654(12) Uani 1 1 d . A .
S4 S 0.27220(4) 0.85298(3) 0.48338(2) 0.01922(11) Uani 1 1 d . A .
O1 O 0.39176(13) 0.98042(11) 0.14293(8) 0.0274(3) Uani 1 1 d . . .
H1 H 0.3400 0.9673 0.1043 0.041 Uiso 1 1 calc R . .
O2 O 0.42458(10) 1.41750(10) 0.42944(7) 0.0203(3) Uani 1 1 d . . .
O3 O 0.23853(10) 1.32144(10) 0.43613(7) 0.0190(2) Uani 1 1 d . . .
O4 O 0.25325(11) 1.45277(10) 0.35076(7) 0.0204(3) Uani 1 1 d . . .
O5 O 0.22769(14) 0.89250(13) 0.01912(8) 0.0367(4) Uani 1 1 d . . .
H5A H 0.2230 0.9022 -0.0273 0.055 Uiso 1 1 calc R A .
S2A S -0.1981(12) 0.9873(14) 0.1558(7) 0.038(3) Uani 0.175(16) 1 d P A 1
O6A O -0.193(2) 1.070(3) 0.2339(19) 0.049(6) Uani 0.175(16) 1 d P A 1
O7A O -0.2775(15) 1.038(2) 0.0987(16) 0.039(6) Uani 0.175(16) 1 d P A 1
O8A O -0.2678(19) 0.884(2) 0.1621(14) 0.043(5) Uani 0.175(16) 1 d P A 1
O6WA O -0.0284(3) 1.2392(2) 0.32114(16) 0.0222(6) Uani 0.50 1 d P B 1
S2B S -0.20797(16) 1.0037(3) 0.16467(17) 0.0233(4) Uani 0.825(16) 1 d P A 2
O6B O -0.1744(5) 1.0428(4) 0.2487(3) 0.0306(8) Uani 0.825(16) 1 d P A 2
O7B O -0.2478(3) 1.0916(5) 0.12738(18) 0.0327(9) Uani 0.825(16) 1 d P A 2
O8B O -0.2856(5) 0.9026(4) 0.1442(3) 0.0419(11) Uani 0.825(16) 1 d P A 2
O6WB O -0.0979(4) 1.2507(3) 0.31518(18) 0.0348(7) Uani 0.50 1 d P C 2
O9 O 0.28838(13) 0.71506(12) 0.08472(8) 0.0313(3) Uani 1 1 d . . .
H9 H 0.2603 0.7534 0.0545 0.047 Uiso 1 1 calc R A .
O10 O -0.18463(14) 0.44257(14) 0.14495(9) 0.0389(4) Uani 1 1 d . . .
O11 O -0.08672(12) 0.51687(12) 0.27616(8) 0.0308(3) Uani 1 1 d . . .
O12 O -0.03139(14) 0.34445(11) 0.19740(8) 0.0345(3) Uani 1 1 d . . .
O13 O 0.50767(15) 0.78900(12) 0.19059(9) 0.0367(4) Uani 1 1 d . . .
H13H H 0.555(3) 0.839(3) 0.1890(18) 0.055 Uiso 1 1 d . . .
O14 O 0.15930(11) 0.78778(11) 0.46369(8) 0.0245(3) Uani 1 1 d . . .
O15 O 0.35165(11) 0.80551(12) 0.53455(7) 0.0267(3) Uani 1 1 d . . .
O16 O 0.26288(13) 0.97099(11) 0.51291(8) 0.0316(3) Uani 1 1 d . . .
N1Z N 0.15825(14) 1.03265(15) 0.31664(11) 0.0303(4) Uani 1 1 d . . .
H1ZN H 0.214(2) 1.075(2) 0.3054(15) 0.036 Uiso 1 1 d . . .
N2Z N -0.45419(13) 0.59092(14) 0.39280(11) 0.0267(4) Uani 1 1 d . . .
H2ZN H -0.494(2) 0.549(2) 0.4089(14) 0.032 Uiso 1 1 d . . .
C1Z C 0.09461(18) 1.07233(17) 0.37524(13) 0.0312(4) Uani 1 1 d . . .
H1Z H 0.1086 1.1475 0.4043 0.037 Uiso 1 1 calc R . .
C2Z C 0.14381(17) 0.92793(19) 0.27385(12) 0.0308(4) Uani 1 1 d . . .
H2Z H 0.1911 0.9040 0.2325 0.037 Uiso 1 1 calc R . .
C3Z C 0.06008(16) 0.85553(17) 0.29025(12) 0.0262(4) Uani 1 1 d . . .
H3Z H 0.0488 0.7808 0.2602 0.031 Uiso 1 1 calc R . .
C4Z C 0.00783(17) 1.00201(16) 0.39299(12) 0.0283(4) Uani 1 1 d . . .
H4Z H -0.0400 1.0291 0.4334 0.034 Uiso 1 1 calc R . .
C5Z C -0.00880(15) 0.89156(15) 0.35127(11) 0.0223(4) Uani 1 1 d . . .
C6Z C -0.10067(16) 0.81283(17) 0.37008(13) 0.0275(4) Uani 1 1 d . . .
H6Z1 H -0.1130 0.8361 0.4268 0.033 Uiso 1 1 calc R . .
H6Z2 H -0.0741 0.7369 0.3607 0.033 Uiso 1 1 calc R . .
C7Z C -0.21614(16) 0.81084(18) 0.31858(13) 0.0311(4) Uani 1 1 d . . .
H7Z1 H -0.2424 0.8868 0.3266 0.037 Uiso 1 1 calc R . .
H7Z2 H -0.2053 0.7846 0.2618 0.037 Uiso 1 1 calc R . .
C8Z C -0.30578(15) 0.73366(16) 0.34188(12) 0.0249(4) Uani 1 1 d . . .
C9Z C -0.32680(16) 0.62214(17) 0.30056(13) 0.0290(4) Uani 1 1 d . . .
H9Z H -0.2901 0.5955 0.2541 0.035 Uiso 1 1 calc R . .
C10Z C -0.36496(15) 0.77130(16) 0.40718(12) 0.0243(4) Uani 1 1 d . . .
H10Z H -0.3538 0.8473 0.4347 0.029 Uiso 1 1 calc R . .
C11Z C -0.40122(16) 0.55206(16) 0.32821(13) 0.0294(4) Uani 1 1 d . . .
H11Z H -0.4152 0.4758 0.3015 0.035 Uiso 1 1 calc R . .
C12Z C -0.44014(16) 0.69763(17) 0.43193(12) 0.0261(4) Uani 1 1 d . . .
H12Z H -0.4815 0.7226 0.4764 0.031 Uiso 1 1 calc R . .
Al1 Al 0.0000 1.5000 0.5000 0.01308(14) Uani 1 2 d S . .
O1W O -0.15080(11) 1.52140(11) 0.46016(7) 0.0182(2) Uani 1 1 d . . .
H1W H -0.199(2) 1.4670(19) 0.4375(13) 0.022 Uiso 1 1 d . . .
H2W H -0.1867(19) 1.5713(19) 0.4845(13) 0.022 Uiso 1 1 d . . .
O2W O -0.03169(11) 1.34315(10) 0.46725(8) 0.0182(2) Uani 1 1 d . . .
H3W H -0.0384(19) 1.3153(18) 0.4208(14) 0.022 Uiso 1 1 d . . .
H4W H -0.0758(19) 1.3036(18) 0.4913(13) 0.022 Uiso 1 1 d . . .
O3W O 0.04825(11) 1.50430(10) 0.40037(7) 0.0184(2) Uani 1 1 d . . .
H5W H 0.110(2) 1.4867(18) 0.3858(13) 0.022 Uiso 1 1 d . . .
H6W H 0.000(2) 1.5073(18) 0.3609(14) 0.022 Uiso 1 1 d . . .
O4W O 0.70596(12) 1.35509(12) 0.38320(9) 0.0270(3) Uani 1 1 d . . .
H7W H 0.690(2) 1.305(2) 0.4082(15) 0.032 Uiso 1 1 d . . .
H8W H 0.724(2) 1.321(2) 0.3433(16) 0.032 Uiso 1 1 d . . .
C1E C 0.4575(11) 0.1609(8) -0.0083(6) 0.038(3) Uani 0.25 1 d PGU D -1
H1E H 0.4278 0.0907 -0.0410 0.046 Uiso 0.25 1 calc PR D -1
C2E C 0.4208(11) 0.2585(10) -0.0257(6) 0.054(3) Uani 0.25 1 d PGU D -1
H2E H 0.3659 0.2551 -0.0702 0.065 Uiso 0.25 1 calc PR D -1
C3E C 0.4643(12) 0.3612(8) 0.0222(6) 0.051(3) Uani 0.25 1 d PGU D -1
C4E C 0.5446(12) 0.3662(7) 0.0875(6) 0.054(3) Uani 0.25 1 d PGU D -1
H4E H 0.5743 0.4364 0.1202 0.065 Uiso 0.25 1 calc PR D -1
C5E C 0.5813(10) 0.2686(8) 0.1048(6) 0.051(3) Uani 0.25 1 d PGU D -1
H5E H 0.6362 0.2720 0.1494 0.061 Uiso 0.25 1 calc PR D -1
N1E N 0.5378(11) 0.1659(7) 0.0569(6) 0.047(3) Uani 0.25 1 d PGU D -1
H1E1 H 0.5611 0.1041 0.0679 0.057 Uiso 0.25 1 calc PR D -1
C6E C 0.4428(9) 0.4760(11) 0.0065(6) 0.0397(19) Uani 0.25 1 d PU D -1
H6E1 H 0.3628 0.4696 -0.0202 0.048 Uiso 0.25 1 calc PR D -1
H6E2 H 0.4428 0.5276 0.0589 0.048 Uiso 0.25 1 calc PR D -1
C6D C 0.5214(19) 0.5344(15) -0.0413(13) 0.098(4) Uani 0.25 1 d PU D -1
H6D1 H 0.6024 0.5255 -0.0222 0.117 Uiso 0.25 1 calc PR D -1
H6D2 H 0.5076 0.4908 -0.0968 0.117 Uiso 0.25 1 calc PR D -1
C1D C 0.5511(15) 0.8363(10) 0.0127(8) 0.079(4) Uani 0.25 1 d PGU D -1
H1D H 0.5865 0.8965 0.0536 0.095 Uiso 0.25 1 calc PR D -1
C2D C 0.5700(13) 0.7273(11) 0.0157(8) 0.075(4) Uani 0.25 1 d PGU D -1
H2D H 0.6184 0.7129 0.0587 0.091 Uiso 0.25 1 calc PR D -1
C3D C 0.5181(11) 0.6393(8) -0.0442(9) 0.061(3) Uani 0.25 1 d PGU D -1
C4D C 0.4473(10) 0.6604(10) -0.1071(8) 0.076(3) Uani 0.25 1 d PGU D -1
H4D H 0.4119 0.6002 -0.1480 0.091 Uiso 0.25 1 calc PR D -1
C5D C 0.4284(11) 0.7694(11) -0.1101(8) 0.074(4) Uani 0.25 1 d PGU D -1
H5D H 0.3800 0.7838 -0.1530 0.088 Uiso 0.25 1 calc PR D -1
N1D N 0.4803(13) 0.8574(8) -0.0502(10) 0.075(4) Uani 0.25 1 d PGU D -1
H1D1 H 0.4683 0.9264 -0.0521 0.090 Uiso 0.25 1 calc PR D -1
O5W O 0.6785(3) 0.2909(3) 0.21274(19) 0.0411(8) Uani 0.50 1 d P E 3
C1S C 0.3273(8) 0.3802(7) 0.0133(4) 0.090(2) Uani 0.50 1 d PU F 3
H1S1 H 0.3898 0.4086 0.0562 0.136 Uiso 0.50 1 calc PR F 3
H1S2 H 0.3049 0.3016 0.0114 0.136 Uiso 0.50 1 calc PR F 3
H1S3 H 0.2600 0.4233 0.0230 0.136 Uiso 0.50 1 calc PR F 3
C2S C 0.3679(8) 0.3905(7) -0.0622(6) 0.098(3) Uani 0.50 1 d PDU F 3
H4SA H 0.3661 0.4680 -0.0688 0.118 Uiso 0.25 1 calc PR F 4
H5SA H 0.3192 0.3401 -0.1071 0.118 Uiso 0.25 1 calc PR F 4
H4SB H 0.4402 0.3594 -0.0697 0.118 Uiso 0.25 1 d PR F 5
H5SB H 0.3063 0.3484 -0.1056 0.118 Uiso 0.25 1 d PR F 5
O1SA O 0.4890(7) 0.3583(7) -0.0576(6) 0.066(2) Uani 0.25 1 d PDU F 4
H1SA H 0.4957 0.3050 -0.0959 0.099 Uiso 0.25 1 calc PR F 4
O2SB O 0.3752(10) 0.5076(8) -0.0654(7) 0.086(3) Uani 0.25 1 d PDU F 5
H2SB H 0.3362 0.5428 -0.0312 0.129 Uiso 0.25 1 calc PR F 5
O7WB O 0.432(2) 0.081(2) -0.0273(15) 0.048(7) Uani 0.15 1 d P G 6
O8WB O 0.5720(8) 0.2593(11) 0.0490(6) 0.079(3) Uani 0.25 1 d P H 6
O7WA O 0.4478(10) 0.0617(11) -0.0123(6) 0.049(3) Uani 0.35 1 d P I 7
O8WA O 0.4839(7) 0.2662(8) 0.0940(5) 0.064(2) Uani 0.25 1 d P J 7
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 C2 116.16(15) . .
O1 C1 C6 122.28(15) . .
C2 C1 C6 121.56(15) . .
C3 C2 C1 118.68(15) . .
C3 C2 C28 119.91(15) . .
C1 C2 C28 121.33(15) . .
C2 C3 C4 120.28(15) . .
C5 C4 C3 120.86(15) . .
C5 C4 S1 121.45(13) . .
C3 C4 S1 117.46(13) . .
C4 C5 C6 120.30(15) . .
C5 C6 C1 118.31(15) . .
C5 C6 C7 119.53(15) . .
C1 C6 C7 122.15(15) . .
C9 C7 C6 113.19(14) . .
O5 C8 C13 119.56(17) . .
O5 C8 C9 118.64(17) . .
C13 C8 C9 121.67(17) . .
C10 C9 C8 118.42(16) . .
C10 C9 C7 120.16(15) . .
C8 C9 C7 121.42(16) . .
C9 C10 C11 120.46(16) . .
C12 C11 C10 120.19(18) . .
C12 C11 S2A 115.4(6) . .
C10 C11 S2A 124.4(6) . .
C12 C11 S2B 121.03(17) . .
C10 C11 S2B 118.77(16) . .
S2A C11 S2B 5.7(6) . .
C13 C12 C11 120.59(17) . .
C12 C13 C8 118.61(16) . .
C12 C13 C14 119.88(18) . .
C8 C13 C14 121.49(19) . .
C16 C14 C13 110.62(15) . .
O9 C15 C16 121.80(16) . .
O9 C15 C20 116.79(18) . .
C16 C15 C20 121.41(18) . .
C17 C16 C15 118.71(17) . .
C17 C16 C14 120.35(19) . .
C15 C16 C14 120.89(19) . .
C18 C17 C16 120.34(19) . .
C17 C18 C19 120.50(19) . .
C17 C18 S3 121.73(16) . .
C19 C18 S3 117.69(14) . .
C20 C19 C18 120.69(17) . .
C19 C20 C15 118.35(18) . .
C19 C20 C21 120.18(16) . .
C15 C20 C21 121.35(17) . .
C20 C21 C23 110.70(15) . .
O13 C22 C27 121.82(16) . .
O13 C22 C23 117.20(16) . .
C27 C22 C23 120.97(16) . .
C24 C23 C22 118.77(16) . .
C24 C23 C21 119.59(16) . .
C22 C23 C21 121.61(16) . .
C25 C24 C23 120.82(16) . .
C26 C25 C24 119.86(16) . .
C26 C25 S4 120.56(13) . .
C24 C25 S4 119.56(13) . .
C25 C26 C27 120.84(15) . .
C26 C27 C22 118.50(15) . .
C26 C27 C28 119.25(15) . .
C22 C27 C28 122.21(15) . .
C2 C28 C27 110.06(13) . .
O2 S1 O4 112.78(7) . .
O2 S1 O3 111.74(7) . .
O4 S1 O3 112.63(7) . .
O2 S1 C4 106.78(8) . .
O4 S1 C4 107.10(8) . .
O3 S1 C4 105.22(7) . .
O10 S3 O12 113.82(10) . .
O10 S3 O11 111.61(9) . .
O12 S3 O11 111.85(8) . .
O10 S3 C18 107.60(9) . .
O12 S3 C18 105.58(9) . .
O11 S3 C18 105.76(9) . .
O16 S4 O14 113.08(8) . .
O16 S4 O15 113.40(9) . .
O14 S4 O15 111.86(8) . .
O16 S4 C25 106.68(8) . .
O14 S4 C25 105.84(8) . .
O15 S4 C25 105.22(8) . .
O8A S2A O6A 108.0(14) . .
O8A S2A O7A 104.0(11) . .
O6A S2A O7A 103.8(16) . .
O8A S2A C11 115.1(15) . .
O6A S2A C11 115.2(11) . .
O7A S2A C11 109.6(7) . .
O6B S2B O8B 113.9(3) . .
O6B S2B O7B 112.7(3) . .
O8B S2B O7B 113.4(2) . .
O6B S2B C11 105.6(3) . .
O8B S2B C11 105.7(2) . .
O7B S2B C11 104.37(17) . .
C2Z N1Z C1Z 123.75(17) . .
C12Z N2Z C11Z 122.80(17) . .
N1Z C1Z C4Z 118.85(19) . .
N1Z C2Z C3Z 119.18(19) . .
C2Z C3Z C5Z 119.91(19) . .
C1Z C4Z C5Z 119.52(19) . .
C4Z C5Z C3Z 118.76(17) . .
C4Z C5Z C6Z 120.78(18) . .
C3Z C5Z C6Z 120.44(17) . .
C5Z C6Z C7Z 111.16(15) . .
C8Z C7Z C6Z 108.78(15) . .
C10Z C8Z C9Z 119.14(17) . .
C10Z C8Z C7Z 119.97(18) . .
C9Z C8Z C7Z 120.82(19) . .
C11Z C9Z C8Z 118.92(19) . .
C12Z C10Z C8Z 119.57(18) . .
N2Z C11Z C9Z 120.08(18) . .
N2Z C12Z C10Z 119.40(19) . .
O3W Al1 O3W 180.0 2_586 .
O3W Al1 O1W 91.80(6) 2_586 .
O3W Al1 O1W 88.20(6) . .
O3W Al1 O1W 88.20(6) 2_586 2_586
O3W Al1 O1W 91.80(6) . 2_586
O1W Al1 O1W 180.0 . 2_586
O3W Al1 O2W 89.88(6) 2_586 .
O3W Al1 O2W 90.12(5) . .
O1W Al1 O2W 91.05(6) . .
O1W Al1 O2W 88.95(5) 2_586 .
O3W Al1 O2W 90.12(6) 2_586 2_586
O3W Al1 O2W 89.88(6) . 2_586
O1W Al1 O2W 88.95(5) . 2_586
O1W Al1 O2W 91.05(6) 2_586 2_586
O2W Al1 O2W 180.0 . 2_586
C2E C1E N1E 120.0 . .
C3E C2E C1E 120.0 . .
C2E C3E C4E 120.0 . .
C2E C3E C6E 126.4(7) . .
C4E C3E C6E 113.3(7) . .
C5E C4E C3E 120.0 . .
C4E C5E N1E 120.0 . .
C5E N1E C1E 120.0 . .
C6D C6E C3E 122.2(10) . .
C3D C6D C6E 123.6(14) . .
C2D C1D N1D 120.0 . .
C3D C2D C1D 120.0 . .
C6D C3D C2D 123.5(14) . .
C6D C3D C4D 116.1(14) . .
C2D C3D C4D 120.0 . .
C5D C4D C3D 120.0 . .
N1D C5D C4D 120.0 . .
C5D N1D C1D 120.0 . .
O2SB C2S C1S 108.7(8) . .
O2SB C2S O1SA 106.6(9) . .
C1S C2S O1SA 104.6(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.354(2) .
C1 C2 1.409(2) .
C1 C6 1.410(2) .
C2 C3 1.386(2) .
C2 C28 1.519(2) .
C3 C4 1.399(2) .
C4 C5 1.389(2) .
C4 S1 1.7598(17) .
C5 C6 1.399(2) .
C6 C7 1.526(2) .
C7 C9 1.519(2) .
C8 O5 1.392(2) .
C8 C13 1.394(3) .
C8 C9 1.406(2) .
C9 C10 1.389(3) .
C10 C11 1.393(3) .
C11 C12 1.393(3) .
C11 S2A 1.590(17) .
C11 S2B 1.795(4) .
C12 C13 1.389(3) .
C13 C14 1.524(3) .
C14 C16 1.521(2) .
C15 O9 1.362(2) .
C15 C16 1.402(3) .
C15 C20 1.406(3) .
C16 C17 1.391(3) .
C17 C18 1.387(3) .
C18 C19 1.391(3) .
C18 S3 1.762(2) .
C19 C20 1.388(3) .
C20 C21 1.510(3) .
C21 C23 1.524(2) .
C22 O13 1.361(2) .
C22 C27 1.403(2) .
C22 C23 1.405(2) .
C23 C24 1.391(2) .
C24 C25 1.390(2) .
C25 C26 1.390(2) .
C25 S4 1.7784(17) .
C26 C27 1.397(2) .
C27 C28 1.521(2) .
S1 O2 1.4550(12) .
S1 O4 1.4631(12) .
S1 O3 1.4631(12) .
S3 O10 1.4504(15) .
S3 O12 1.4591(15) .
S3 O11 1.4666(13) .
S4 O16 1.4494(14) .
S4 O14 1.4621(13) .
S4 O15 1.4630(14) .
S2A O8A 1.49(3) .
S2A O6A 1.50(3) .
S2A O7A 1.55(2) .
S2B O6B 1.444(5) .
S2B O8B 1.447(5) .
S2B O7B 1.461(4) .
N1Z C2Z 1.334(3) .
N1Z C1Z 1.335(3) .
N2Z C12Z 1.336(3) .
N2Z C11Z 1.338(3) .
C1Z C4Z 1.385(3) .
C2Z C3Z 1.367(3) .
C3Z C5Z 1.396(3) .
C4Z C5Z 1.389(3) .
C5Z C6Z 1.500(2) .
C6Z C7Z 1.539(3) .
C7Z C8Z 1.504(2) .
C8Z C10Z 1.386(3) .
C8Z C9Z 1.401(3) .
C9Z C11Z 1.371(3) .
C10Z C12Z 1.380(3) .
Al1 O3W 1.8766(12) 2_586
Al1 O3W 1.8766(12) .
Al1 O1W 1.8800(12) .
Al1 O1W 1.8800(12) 2_586
Al1 O2W 1.8960(12) .
Al1 O2W 1.8960(12) 2_586
C1E C2E 1.3900 .
C1E N1E 1.3900 .
C2E C3E 1.3900 .
C3E C4E 1.3900 .
C3E C6E 1.534(13) .
C4E C5E 1.3900 .
C5E N1E 1.3900 .
C6E C6D 1.534(16) .
C6D C3D 1.31(2) .
C1D C2D 1.3900 .
C1D N1D 1.3900 .
C2D C3D 1.3900 .
C3D C4D 1.3900 .
C4D C5D 1.3900 .
C5D N1D 1.3900 .
C1S C2S 1.462(11) .
C2S O2SB 1.457(11) .
C2S O1SA 1.484(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O5 0.84 1.91 2.722(2) 162.7 .
O5 H5A O7A 0.84 1.72 2.487(12) 150.3 2_575
O5 H5A O7B 0.84 1.80 2.626(3) 165.5 2_575
O9 H9 O5 0.84 2.00 2.786(2) 156.4 .
O13 H13H O8A 0.81(3) 2.21(4) 2.91(2) 146(3) 1_655
O13 H13H O8B 0.81(3) 2.23(3) 2.958(5) 151(3) 1_655
N2Z H2ZN O2 0.78(3) 1.94(3) 2.706(2) 166(3) 1_445
O1W H1W O4W 0.84(2) 1.75(2) 2.5911(19) 175(2) 1_455
O1W H2W O3 0.83(2) 1.86(2) 2.6638(17) 163(2) 2_586
O2W H3W O6WA 0.80(2) 1.80(2) 2.587(3) 169(2) .
O2W H3W O6WB 0.80(2) 1.88(2) 2.661(3) 164(2) .
O2W H4W O14 0.88(2) 1.79(2) 2.6627(18) 175(2) 2_576
O3W H5W O4 0.81(2) 1.86(2) 2.6669(18) 177(2) .
O3W H6W O11 0.85(2) 1.74(2) 2.5928(18) 175(2) 1_565
O4W H7W O15 0.86(3) 1.91(3) 2.768(2) 177(2) 2_676
O4W H8W O5W 0.78(3) 2.23(3) 2.877(4) 141(2) 1_565
O4W H8W O6WB 0.78(3) 2.34(3) 2.901(4) 130(2) 1_655
N1E H1E1 O7A 0.88 2.16 2.880(14) 138.3 1_645
N1D H1D1 O7A 0.88 2.39 2.906(18) 117.7 2_575
O1SA H1SA O13 0.84 1.79 2.613(9) 166.6 2_665
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
O1 C1 C2 C3 179.60(15)
C6 C1 C2 C3 -1.1(2)
O1 C1 C2 C28 -3.8(2)
C6 C1 C2 C28 175.55(15)
C1 C2 C3 C4 1.6(2)
C28 C2 C3 C4 -175.08(14)
C2 C3 C4 C5 -1.0(2)
C2 C3 C4 S1 173.51(12)
C3 C4 C5 C6 -0.1(2)
S1 C4 C5 C6 -174.45(12)
C4 C5 C6 C1 0.7(2)
C4 C5 C6 C7 179.31(15)
O1 C1 C6 C5 179.24(15)
C2 C1 C6 C5 -0.1(2)
O1 C1 C6 C7 0.6(2)
C2 C1 C6 C7 -178.67(15)
C5 C6 C7 C9 -102.19(18)
C1 C6 C7 C9 76.4(2)
O5 C8 C9 C10 -178.72(15)
C13 C8 C9 C10 -2.8(2)
O5 C8 C9 C7 0.9(2)
C13 C8 C9 C7 176.82(15)
C6 C7 C9 C10 81.0(2)
C6 C7 C9 C8 -98.62(19)
C8 C9 C10 C11 1.2(2)
C7 C9 C10 C11 -178.45(15)
C9 C10 C11 C12 0.8(3)
C9 C10 C11 S2A -177.6(4)
C9 C10 C11 S2B -178.62(15)
C10 C11 C12 C13 -1.3(3)
S2A C11 C12 C13 177.3(4)
S2B C11 C12 C13 178.09(15)
C11 C12 C13 C8 -0.2(3)
C11 C12 C13 C14 178.21(16)
O5 C8 C13 C12 178.19(15)
C9 C8 C13 C12 2.4(3)
O5 C8 C13 C14 -0.2(2)
C9 C8 C13 C14 -176.06(16)
C12 C13 C14 C16 -77.0(2)
C8 C13 C14 C16 101.4(2)
O9 C15 C16 C17 -179.54(16)
C20 C15 C16 C17 0.3(3)
O9 C15 C16 C14 -2.3(3)
C20 C15 C16 C14 177.56(16)
C13 C14 C16 C17 96.5(2)
C13 C14 C16 C15 -80.8(2)
C15 C16 C17 C18 -0.1(3)
C14 C16 C17 C18 -177.44(16)
C16 C17 C18 C19 -0.4(3)
C16 C17 C18 S3 176.45(13)
C17 C18 C19 C20 0.7(3)
S3 C18 C19 C20 -176.20(13)
C18 C19 C20 C15 -0.6(3)
C18 C19 C20 C21 175.50(16)
O9 C15 C20 C19 179.91(15)
C16 C15 C20 C19 0.1(3)
O9 C15 C20 C21 3.9(2)
C16 C15 C20 C21 -175.96(16)
C19 C20 C21 C23 -99.09(19)
C15 C20 C21 C23 76.9(2)
O13 C22 C23 C24 174.76(17)
C27 C22 C23 C24 -4.4(3)
O13 C22 C23 C21 -7.2(3)
C27 C22 C23 C21 173.59(16)
C20 C21 C23 C24 70.3(2)
C20 C21 C23 C22 -107.66(19)
C22 C23 C24 C25 0.3(3)
C21 C23 C24 C25 -177.75(16)
C23 C24 C25 C26 2.6(3)
C23 C24 C25 S4 -175.60(13)
C24 C25 C26 C27 -1.5(2)
S4 C25 C26 C27 176.71(13)
C25 C26 C27 C22 -2.5(2)
C25 C26 C27 C28 175.52(15)
O13 C22 C27 C26 -173.65(17)
C23 C22 C27 C26 5.5(2)
O13 C22 C27 C28 8.4(3)
C23 C22 C27 C28 -172.46(15)
C3 C2 C28 C27 102.00(17)
C1 C2 C28 C27 -74.57(19)
C26 C27 C28 C2 -70.35(19)
C22 C27 C28 C2 107.60(18)
C5 C4 S1 O2 -145.40(13)
C3 C4 S1 O2 40.12(14)
C5 C4 S1 O4 -24.34(15)
C3 C4 S1 O4 161.17(12)
C5 C4 S1 O3 95.71(14)
C3 C4 S1 O3 -78.77(14)
C17 C18 S3 O10 11.13(18)
C19 C18 S3 O10 -171.96(14)
C17 C18 S3 O12 133.03(15)
C19 C18 S3 O12 -50.07(16)
C17 C18 S3 O11 -108.27(15)
C19 C18 S3 O11 68.64(15)
C26 C25 S4 O16 23.57(16)
C24 C25 S4 O16 -158.20(14)
C26 C25 S4 O14 144.25(14)
C24 C25 S4 O14 -37.52(16)
C26 C25 S4 O15 -97.18(15)
C24 C25 S4 O15 81.05(15)
C12 C11 S2A O8A 15.4(12)
C10 C11 S2A O8A -166.0(10)
S2B C11 S2A O8A -157(5)
C12 C11 S2A O6A 142(2)
C10 C11 S2A O6A -39(2)
S2B C11 S2A O6A -31(4)
C12 C11 S2A O7A -101.3(12)
C10 C11 S2A O7A 77.2(13)
S2B C11 S2A O7A 86(4)
C12 C11 S2B O6B 116.3(3)
C10 C11 S2B O6B -64.3(3)
S2A C11 S2B O6B 124(4)
C12 C11 S2B O8B -4.8(4)
C10 C11 S2B O8B 174.7(3)
S2A C11 S2B O8B 3(4)
C12 C11 S2B O7B -124.7(2)
C10 C11 S2B O7B 54.8(2)
S2A C11 S2B O7B -117(4)
C2Z N1Z C1Z C4Z -0.4(3)
C1Z N1Z C2Z C3Z -0.4(3)
N1Z C2Z C3Z C5Z -0.1(3)
N1Z C1Z C4Z C5Z 1.9(3)
C1Z C4Z C5Z C3Z -2.4(3)
C1Z C4Z C5Z C6Z 178.92(18)
C2Z C3Z C5Z C4Z 1.5(3)
C2Z C3Z C5Z C6Z -179.77(17)
C4Z C5Z C6Z C7Z 91.7(2)
C3Z C5Z C6Z C7Z -86.9(2)
C5Z C6Z C7Z C8Z -178.13(17)
C6Z C7Z C8Z C10Z 82.2(2)
C6Z C7Z C8Z C9Z -94.8(2)
C10Z C8Z C9Z C11Z -3.1(3)
C7Z C8Z C9Z C11Z 173.97(17)
C9Z C8Z C10Z C12Z 2.3(3)
C7Z C8Z C10Z C12Z -174.82(16)
C12Z N2Z C11Z C9Z 1.5(3)
C8Z C9Z C11Z N2Z 1.3(3)
C11Z N2Z C12Z C10Z -2.4(3)
C8Z C10Z C12Z N2Z 0.4(3)
N1E C1E C2E C3E 0.0
C1E C2E C3E C4E 0.0
C1E C2E C3E C6E 173.1(13)
C2E C3E C4E C5E 0.0
C6E C3E C4E C5E -174.0(11)
C3E C4E C5E N1E 0.0
C4E C5E N1E C1E 0.0
C2E C1E N1E C5E 0.0
C2E C3E C6E C6D -89.0(15)
C4E C3E C6E C6D 84.5(15)
C3E C6E C6D C3D -167.6(17)
N1D C1D C2D C3D 0.0
C6E C6D C3D C2D 79(2)
C6E C6D C3D C4D -94(2)
C1D C2D C3D C6D -172.3(14)
C1D C2D C3D C4D 0.0
C6D C3D C4D C5D 172.9(13)
C2D C3D C4D C5D 0.0
C3D C4D C5D N1D 0.0
C4D C5D N1D C1D 0.0
C2D C1D N1D C5D 0.0
