#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501994.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_4501994
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(C28 H20 O16 S4), 4(C10 H10 N2), 2(C2 H6 O), 17.35(H2O)'
_chemical_formula_sum            'C100 H122.2 N8 O51.35 S8'
_chemical_formula_weight         2514.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.716(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5239(4)
_cell_length_b                   18.0942(6)
_cell_length_c                   28.9528(8)
_cell_measurement_reflns_used    8858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.91
_cell_volume                     11270.8(5)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  KappaApexII
_diffrn_measurement_method       CCD
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12165
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5268
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.078
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         9225
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0494P)²+92.1141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                7357
_reflns_number_total             9225
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg100831c_si_002.cif
_cod_data_source_block           complex_3
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C100 H122.20 N8 O51.35 S8'
_cod_database_code               4501994
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1Y N 0.1430(2) 0.7882(4) 0.50210(16) 0.0557(15) Uani 1 1 d . . .
H1Y1 H 0.152(3) 0.833(4) 0.501(2) 0.067 Uiso 1 1 d . . .
N2Y N 0.0796(2) 0.4122(3) 0.48121(16) 0.0578(14) Uani 1 1 d . . .
H2Y1 H 0.0743 0.3645 0.4766 0.069 Uiso 1 1 calc R . .
C2Y C 0.1664(2) 0.6638(4) 0.52268(18) 0.0509(16) Uani 1 1 d . . .
H2Y H 0.1926 0.6293 0.5385 0.061 Uiso 1 1 calc R . .
C3Y C 0.1141(2) 0.6400(4) 0.49717(17) 0.0551(18) Uani 1 1 d . . .
C6Y C 0.0490(3) 0.4602(4) 0.45384(19) 0.0545(17) Uani 1 1 d . . .
H6Y H 0.0207 0.4429 0.4305 0.065 Uiso 1 1 calc R . .
C1Y C 0.1791(2) 0.7380(4) 0.52446(18) 0.0534(17) Uani 1 1 d . . .
H1Y H 0.2144 0.7545 0.5420 0.064 Uiso 1 1 calc R . .
C4Y C 0.0772(3) 0.6924(4) 0.47477(19) 0.0572(18) Uani 1 1 d . . .
H4Y H 0.0413 0.6772 0.4574 0.069 Uiso 1 1 calc R . .
C7Y C 0.0586(2) 0.5344(4) 0.45961(17) 0.0534(17) Uani 1 1 d . . .
H7Y H 0.0366 0.5684 0.4402 0.064 Uiso 1 1 calc R . .
C8Y C 0.0999(2) 0.5608(4) 0.49349(18) 0.0532(17) Uani 1 1 d . . .
C9Y C 0.1294(3) 0.5070(5) 0.5213(2) 0.074(2) Uani 1 1 d . . .
H9Y H 0.1582 0.5220 0.5449 0.089 Uiso 1 1 calc R . .
C5Y C 0.0919(2) 0.7655(4) 0.47742(18) 0.0553(17) Uani 1 1 d . . .
H5Y H 0.0662 0.8008 0.4619 0.066 Uiso 1 1 calc R . .
C10Y C 0.1177(3) 0.4348(5) 0.5153(2) 0.077(2) Uani 1 1 d . . .
H10Y H 0.1368 0.3997 0.5355 0.093 Uiso 1 1 calc R . .
S1D S 0.20701(5) -0.06125(7) 0.38297(4) 0.0309(3) Uani 1 1 d D . .
S1A S 0.43165(5) 0.22203(7) 0.39752(4) 0.0324(3) Uani 1 1 d . . .
S1C S -0.0056(4) 0.2595(5) 0.4145(2) 0.0239(12) Uani 0.536(8) 1 d P A 1
O3C O -0.0402(3) 0.1912(3) 0.4205(2) 0.0296(18) Uani 0.536(8) 1 d P A 1
O2C O 0.0473(3) 0.2636(4) 0.4474(2) 0.0293(17) Uani 0.536(8) 1 d P A 1
O1C O -0.0433(3) 0.3263(5) 0.4162(3) 0.0252(18) Uani 0.536(8) 1 d P A 1
S1C1 S -0.0183(5) 0.2606(6) 0.4019(3) 0.0315(17) Uani 0.464(8) 1 d P A 2
O3C1 O -0.0829(3) 0.2422(5) 0.3910(3) 0.047(3) Uani 0.464(8) 1 d P A 2
O2C1 O 0.0111(4) 0.2056(4) 0.4320(2) 0.034(2) Uani 0.464(8) 1 d P A 2
O1C1 O -0.0119(6) 0.3358(6) 0.4194(4) 0.045(3) Uani 0.464(8) 1 d P A 2
O10W O 0.1006(4) 0.2812(5) 0.4812(3) 0.044(2) Uani 0.464(8) 1 d P A 2
H10W H 0.106(6) 0.274(8) 0.511(5) 0.065 Uiso 0.464(8) 1 d P A 2
H10 H 0.062(10) 0.259(9) 0.467(6) 0.065 Uiso 0.464(8) 1 d P A 2
S1B S 0.22062(8) 0.54921(15) 0.38990(9) 0.0288(6) Uani 0.829(8) 1 d P B 1
O1B O 0.2599(2) 0.6098(2) 0.37405(17) 0.0479(15) Uani 0.829(8) 1 d P B 1
O2B O 0.2503(4) 0.5095(3) 0.4280(2) 0.069(3) Uani 0.829(8) 1 d P B 1
S1B1 S 0.2183(5) 0.5154(10) 0.4061(5) 0.040(3) Uani 0.171(8) 1 d P B 2
O1B1 O 0.2796(8) 0.5540(16) 0.4075(8) 0.045(7) Uani 0.171(8) 1 d PU B 2
O2B1 O 0.2066(11) 0.4590(13) 0.4397(7) 0.048(7) Uani 0.171(8) 1 d P B 2
O4A O 0.28790(15) 0.24625(19) 0.22098(10) 0.0319(7) Uani 1 1 d . . .
H4A H 0.2578 0.2166 0.2208 0.048 Uiso 1 1 calc R . .
O4C O 0.10150(15) 0.25229(17) 0.22571(10) 0.0311(7) Uani 1 1 d . . .
H4C H 0.1318 0.2815 0.2247 0.047 Uiso 1 1 calc R . .
C3D C 0.20132(19) 0.0025(2) 0.33689(15) 0.0246(9) Uani 1 1 d . E .
O3B O 0.16027(15) 0.5745(2) 0.39984(11) 0.0397(8) Uani 1 1 d . . .
O4B O 0.19973(14) 0.34938(19) 0.23005(11) 0.0332(8) Uani 1 1 d . . .
H4B H 0.2314 0.3225 0.2284 0.050 Uiso 1 1 calc R . .
C5B C 0.15072(19) 0.4179(2) 0.28809(15) 0.0234(9) Uani 1 1 d . . .
O4D O 0.19335(15) 0.14950(19) 0.22789(11) 0.0351(8) Uani 1 1 d . E .
H4D H 0.1572 0.1664 0.2243 0.053 Uiso 1 1 calc R . .
O1D O 0.14568(16) -0.0899(2) 0.39100(12) 0.0429(9) Uani 1 1 d . E .
O1A O 0.45455(16) 0.1462(2) 0.40073(12) 0.0426(9) Uani 1 1 d . . .
C4D C 0.25568(19) 0.0240(2) 0.31562(15) 0.0249(9) Uani 1 1 d . . .
H4D1 H 0.2946 0.0046 0.3262 0.030 Uiso 1 1 calc R E .
C4A C 0.37608(19) 0.2990(2) 0.32569(15) 0.0257(10) Uani 1 1 d . . .
H4A1 H 0.3901 0.3423 0.3414 0.031 Uiso 1 1 calc R . .
C1D C 0.14029(19) 0.0805(2) 0.28530(14) 0.0229(9) Uani 1 1 d . E .
O2A O 0.38632(17) 0.2377(2) 0.43207(13) 0.0538(11) Uani 1 1 d . . .
C6D C 0.19522(19) 0.1014(2) 0.26446(14) 0.0241(9) Uani 1 1 d . . .
C5D C 0.25328(19) 0.0740(2) 0.27894(15) 0.0246(9) Uani 1 1 d . E .
C4B C 0.1556(2) 0.4638(2) 0.32652(16) 0.0272(10) Uani 1 1 d . B .
H4B1 H 0.1192 0.4808 0.3409 0.033 Uiso 1 1 calc R . .
C3B C 0.2140(2) 0.4849(3) 0.34399(16) 0.0290(10) Uani 1 1 d . . .
C2B C 0.2677(2) 0.4588(3) 0.32405(16) 0.0302(10) Uani 1 1 d . B .
H2B H 0.3072 0.4734 0.3363 0.036 Uiso 1 1 calc R . .
C6A C 0.32071(19) 0.2407(2) 0.26245(14) 0.0247(9) Uani 1 1 d . . .
C2C C 0.03881(19) 0.3227(2) 0.33269(17) 0.0285(10) Uani 1 1 d . A .
H2C H 0.0300 0.3685 0.3471 0.034 Uiso 1 1 calc R . .
C4C C 0.03631(19) 0.1895(2) 0.33369(16) 0.0258(10) Uani 1 1 d . A .
H4C1 H 0.0263 0.1448 0.3490 0.031 Uiso 1 1 calc R . .
C5C C 0.06338(18) 0.1871(2) 0.29059(16) 0.0251(10) Uani 1 1 d . A .
C7A C 0.3233(2) 0.3812(2) 0.26577(16) 0.0277(10) Uani 1 1 d . B .
H7A1 H 0.3175 0.3781 0.2318 0.033 Uiso 1 1 calc R . .
H7A2 H 0.3579 0.4159 0.2726 0.033 Uiso 1 1 calc R . .
C2D C 0.14404(19) 0.0305(2) 0.32178(14) 0.0230(9) Uani 1 1 d . . .
H2D H 0.1073 0.0154 0.3365 0.028 Uiso 1 1 calc R E .
C2A C 0.37055(19) 0.1663(3) 0.32125(15) 0.0279(10) Uani 1 1 d . . .
H2A H 0.3805 0.1192 0.3340 0.033 Uiso 1 1 calc R . .
O3A O 0.48169(17) 0.2752(2) 0.39736(14) 0.0508(10) Uani 1 1 d . . .
C5A C 0.34060(19) 0.3055(3) 0.28449(15) 0.0264(10) Uani 1 1 d . . .
C7C C 0.07758(19) 0.1121(2) 0.26966(15) 0.0264(10) Uani 1 1 d . . .
H7C1 H 0.0765 0.1168 0.2356 0.032 Uiso 1 1 calc R E .
H7C2 H 0.0446 0.0769 0.2780 0.032 Uiso 1 1 calc R . .
C7B C 0.0865(2) 0.3953(2) 0.26923(16) 0.0279(10) Uani 1 1 d . A .
H7B1 H 0.0558 0.4340 0.2766 0.034 Uiso 1 1 calc R . .
H7B2 H 0.0874 0.3906 0.2352 0.034 Uiso 1 1 calc R . .
C3C C 0.0239(2) 0.2574(3) 0.35439(17) 0.0310(10) Uani 1 1 d . . .
C1B C 0.26415(19) 0.4114(2) 0.28637(15) 0.0246(9) Uani 1 1 d . . .
C1C C 0.06653(18) 0.3220(2) 0.29002(15) 0.0240(9) Uani 1 1 d . . .
C3A C 0.39085(19) 0.2301(2) 0.34374(16) 0.0268(10) Uani 1 1 d . . .
C7D C 0.3125(2) 0.1000(2) 0.25752(16) 0.0277(10) Uani 1 1 d . . .
H7D1 H 0.3050 0.1084 0.2240 0.033 Uiso 1 1 calc R E .
H7D2 H 0.3448 0.0613 0.2613 0.033 Uiso 1 1 calc R . .
C6B C 0.2048(2) 0.3926(2) 0.26849(15) 0.0258(10) Uani 1 1 d . B .
C1A C 0.33565(18) 0.1711(2) 0.28006(15) 0.0245(9) Uani 1 1 d . E .
C6C C 0.07755(19) 0.2536(2) 0.26909(15) 0.0248(9) Uani 1 1 d . A .
O7W O 0.20256(16) 0.7379(2) 0.40170(13) 0.0403(9) Uani 1 1 d D . .
H7W1 H 0.221(2) 0.7007(19) 0.394(2) 0.061 Uiso 1 1 d D . .
H7W2 H 0.217(3) 0.773(2) 0.389(2) 0.061 Uiso 1 1 d D . .
O2W O 0.0236(2) 0.5092(2) 0.14931(15) 0.0526(10) Uani 1 1 d D . .
H2W1 H 0.057(2) 0.486(4) 0.151(3) 0.079 Uiso 1 1 d D . .
H2W2 H 0.029(3) 0.549(2) 0.136(2) 0.079 Uiso 1 1 d D . .
O9W O 0.0183(2) -0.0789(3) 0.39493(19) 0.0647(12) Uani 1 1 d D . .
H9W1 H 0.0560(11) -0.082(5) 0.399(3) 0.097 Uiso 1 1 d D . .
H9W2 H 0.006(4) -0.121(2) 0.398(3) 0.097 Uiso 1 1 d D . .
O8W O 0.1827(2) 0.9241(3) 0.50333(15) 0.0683(13) Uani 1 1 d D . .
H8W1 H 0.190(4) 0.957(4) 0.484(2) 0.102 Uiso 1 1 d D . .
H8W2 H 0.213(2) 0.933(4) 0.521(2) 0.102 Uiso 1 1 d D . .
O4W O 0.0491(3) -0.0048(3) 0.17326(18) 0.0766(14) Uani 1 1 d D . .
H4W1 H 0.020(3) -0.011(5) 0.154(3) 0.115 Uiso 1 1 d D . .
H4W2 H 0.068(4) 0.030(4) 0.162(3) 0.115 Uiso 1 1 d D . .
O5W O 0.0000 -0.0649(3) 0.2500 0.0636(17) Uani 1 2 d SD . .
H5W1 H 0.012(4) -0.039(4) 0.2291(19) 0.095 Uiso 1 1 d D . .
O3W O 0.1140(2) 0.1082(4) 0.1394(2) 0.095(2) Uani 1 1 d D . .
H3W1 H 0.104(5) 0.152(2) 0.142(4) 0.142 Uiso 1 1 d D . .
H3W2 H 0.1520(12) 0.108(6) 0.136(3) 0.142 Uiso 1 1 d D . .
O1W O 0.1193(2) 0.4015(3) 0.14310(18) 0.0740(14) Uani 1 1 d D . .
H1W1 H 0.1572(11) 0.397(5) 0.144(3) 0.111 Uiso 1 1 d D . .
H1W2 H 0.100(4) 0.381(5) 0.122(2) 0.111 Uiso 1 1 d D . .
N1Z N 0.39989(18) 0.2146(2) 0.15375(14) 0.0346(10) Uani 1 1 d . . .
H1Z H 0.370(3) 0.219(3) 0.129(2) 0.052 Uiso 1 1 d . . .
C1Z C 0.4272(2) 0.1516(3) 0.16703(17) 0.0381(12) Uani 1 1 d . . .
H1Z1 H 0.4188 0.1071 0.1506 0.046 Uiso 1 1 calc R . .
C2Z C 0.4677(2) 0.1514(3) 0.20474(16) 0.0325(11) Uani 1 1 d . . .
H2Z H 0.4876 0.1068 0.2142 0.039 Uiso 1 1 calc R . .
C3Z C 0.47944(19) 0.2164(2) 0.22902(15) 0.0259(10) Uani 1 1 d . . .
C4Z C 0.4521(2) 0.2818(3) 0.21256(15) 0.0277(10) Uani 1 1 d . . .
H4Z H 0.4612 0.3276 0.2273 0.033 Uiso 1 1 calc R . .
C5Z C 0.4118(2) 0.2791(3) 0.17472(16) 0.0334(11) Uani 1 1 d . . .
H5Z H 0.3925 0.3231 0.1635 0.040 Uiso 1 1 calc R . .
N1X N 0.3120(7) 0.3730(8) 0.4804(7) 0.089(4) Uani 0.50 1 d PU C -1
H1X H 0.2762 0.3511 0.4745 0.107 Uiso 0.50 1 calc PR C -1
C1X C 0.3322(8) 0.3765(10) 0.5245(7) 0.098(4) Uani 0.50 1 d PU C -1
H1X1 H 0.3089 0.3550 0.5483 0.117 Uiso 0.50 1 calc PR C -1
C2X C 0.3898(8) 0.4137(9) 0.5349(6) 0.090(4) Uani 0.50 1 d PU C -1
H2X H 0.4061 0.4159 0.5658 0.108 Uiso 0.50 1 calc PR C -1
C3X C 0.4214(8) 0.4462(9) 0.4992(6) 0.063(3) Uani 0.50 1 d PU C -1
C4X C 0.3958(7) 0.4375(8) 0.4531(6) 0.061(3) Uani 0.50 1 d PU C -1
H4X H 0.4169 0.4584 0.4279 0.074 Uiso 0.50 1 calc PR C -1
C5X C 0.3422(7) 0.4001(9) 0.4449(7) 0.072(3) Uani 0.50 1 d PU C -1
H5X H 0.3264 0.3933 0.4142 0.086 Uiso 0.50 1 calc PR C -1
N2X N 0.5843(7) 0.5682(9) 0.5248(5) 0.068(4) Uani 0.50 1 d PU C -1
H2X1 H 0.6182 0.5943 0.5303 0.081 Uiso 0.50 1 calc PR C -1
C6X C 0.5406(7) 0.5943(7) 0.4944(5) 0.065(3) Uani 0.50 1 d PU C -1
H6X H 0.5462 0.6405 0.4795 0.079 Uiso 0.50 1 calc PR C -1
C7X C 0.4886(7) 0.5537(8) 0.4854(5) 0.056(3) Uani 0.50 1 d PU C -1
H7X H 0.4581 0.5718 0.4638 0.067 Uiso 0.50 1 calc PR C -1
C8X C 0.4789(6) 0.4874(7) 0.5067(4) 0.058(2) Uani 0.50 1 d PU C -1
C9X C 0.5257(7) 0.4613(7) 0.5379(5) 0.056(3) Uani 0.50 1 d PU C -1
H9X H 0.5213 0.4148 0.5526 0.067 Uiso 0.50 1 calc PR C -1
C10X C 0.5770(7) 0.5034(7) 0.5466(5) 0.066(3) Uani 0.50 1 d PU C -1
H10X H 0.6080 0.4868 0.5683 0.080 Uiso 0.50 1 calc PR C -1
O11W O 0.3270(9) 0.3300(12) 0.4792(9) 0.078(6) Uani 0.25 1 d P D -2
O12W O 0.3071(18) 0.3726(14) 0.4416(10) 0.126(13) Uani 0.25 1 d P D -2
O2D O 0.2355(5) -0.0263(5) 0.4229(3) 0.055(2) Uani 0.789(11) 1 d P E 1
O3D O 0.2444(3) -0.1242(3) 0.36594(19) 0.0414(15) Uani 0.789(11) 1 d P E 1
O2D1 O 0.217(2) -0.0052(16) 0.4199(11) 0.086(16) Uani 0.211(11) 1 d PDU E 2
O3D1 O 0.2705(8) -0.0856(16) 0.3845(8) 0.059(8) Uani 0.211(11) 1 d PU E 2
O6W O 0.2950(8) 0.7658(10) 0.3590(6) 0.047(6) Uani 0.211(11) 1 d P E 2
C1E C 0.2112(4) 0.2376(6) 0.3649(3) 0.104(3) Uani 1 1 d D . .
H1E1 H 0.2349 0.1991 0.3815 0.156 Uiso 0.724(10) 1 calc PR F 1
H1E2 H 0.2361 0.2575 0.3400 0.156 Uiso 0.724(10) 1 calc PR F 1
H1E3 H 0.1727 0.2164 0.3518 0.156 Uiso 0.724(10) 1 calc PR F 1
O1E O 0.2135(4) 0.2823(4) 0.4435(3) 0.086(3) Uiso 0.724(10) 1 d P F 1
H1E H 0.2520 0.2761 0.4467 0.129 Uiso 0.724(10) 1 calc PR F 1
C2E C 0.1972(7) 0.2929(8) 0.3948(5) 0.112(5) Uiso 0.724(10) 1 d PD F 1
H2E1 H 0.1519 0.3019 0.3921 0.135 Uiso 0.724(10) 1 calc PR F 1
H2E2 H 0.2181 0.3385 0.3844 0.135 Uiso 0.724(10) 1 calc PR F 1
O1E1 O 0.2598(12) 0.2236(15) 0.4317(8) 0.126(10) Uiso 0.276(10) 1 d PD F 2
H1E4 H 0.2944 0.2154 0.4202 0.189 Uiso 0.276(10) 1 calc PR F 2
C2E1 C 0.208(2) 0.185(2) 0.4024(12) 0.132(15) Uiso 0.276(10) 1 d PD F 2
H2E3 H 0.2195 0.1343 0.3932 0.158 Uiso 0.276(10) 1 calc PR F 2
H2E4 H 0.1675 0.1851 0.4175 0.158 Uiso 0.276(10) 1 calc PR F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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_3
C1Y N1Y C5Y 119.6(6) .
C1Y N1Y H1Y1 122(5) .
C5Y N1Y H1Y1 118(5) .
C10Y N2Y C6Y 121.5(7) .
C10Y N2Y H2Y1 119.3 .
C6Y N2Y H2Y1 119.3 .
C1Y C2Y C3Y 118.6(6) .
C1Y C2Y H2Y 120.7 .
C3Y C2Y H2Y 120.7 .
C4Y C3Y C2Y 118.6(7) .
C4Y C3Y C8Y 121.2(5) .
C2Y C3Y C8Y 120.2(6) .
N2Y C6Y C7Y 119.7(6) .
N2Y C6Y H6Y 120.1 .
C7Y C6Y H6Y 120.1 .
N1Y C1Y C2Y 122.0(5) .
N1Y C1Y H1Y 119.0 .
C2Y C1Y H1Y 119.0 .
C5Y C4Y C3Y 120.5(5) .
C5Y C4Y H4Y 119.7 .
C3Y C4Y H4Y 119.7 .
C6Y C7Y C8Y 121.0(6) .
C6Y C7Y H7Y 119.5 .
C8Y C7Y H7Y 119.5 .
C7Y C8Y C9Y 115.8(7) .
C7Y C8Y C3Y 121.0(6) .
C9Y C8Y C3Y 123.1(6) .
C10Y C9Y C8Y 121.5(6) .
C10Y C9Y H9Y 119.3 .
C8Y C9Y H9Y 119.3 .
N1Y C5Y C4Y 120.5(6) .
N1Y C5Y H5Y 119.7 .
C4Y C5Y H5Y 119.7 .
N2Y C10Y C9Y 120.4(7) .
N2Y C10Y H10Y 119.8 .
C9Y C10Y H10Y 119.8 .
O3D1 S1D O2D 74.2(13) .
O3D1 S1D O1D 139.4(11) .
O2D S1D O1D 113.4(5) .
O3D1 S1D O2D1 94(2) .
O2D S1D O2D1 21.9(16) .
O1D S1D O2D1 104(2) .
O3D1 S1D O3D 41.5(12) .
O2D S1D O3D 112.4(4) .
O1D S1D O3D 106.6(3) .
O2D1 S1D O3D 134.0(17) .
O3D1 S1D C3D 105.6(8) .
O2D S1D C3D 109.8(5) .
O1D S1D C3D 108.3(2) .
O2D1 S1D C3D 96.0(14) .
O3D S1D C3D 106.0(2) .
O3A S1A O2A 113.0(2) .
O3A S1A O1A 112.1(2) .
O2A S1A O1A 111.9(2) .
O3A S1A C3A 107.0(2) .
O2A S1A C3A 105.4(2) .
O1A S1A C3A 106.9(2) .
O3C S1C O1C 114.4(7) .
O3C S1C O2C 110.8(6) .
O1C S1C O2C 111.1(7) .
O3C S1C C3C 106.4(5) .
O1C S1C C3C 104.6(6) .
O2C S1C C3C 109.1(6) .
S1C O2C H10 156(10) .
O3C1 S1C1 O2C1 111.6(9) .
O3C1 S1C1 O1C1 111.6(10) .
O2C1 S1C1 O1C1 113.3(8) .
O3C1 S1C1 C3C 110.8(6) .
O2C1 S1C1 C3C 103.4(7) .
O1C1 S1C1 C3C 105.7(8) .
H10W O10W H10 116(10) .
O3B S1B O2B 113.1(4) .
O3B S1B O1B 111.3(3) .
O2B S1B O1B 111.4(4) .
O3B S1B C3B 108.2(2) .
O2B S1B C3B 105.6(3) .
O1B S1B C3B 106.9(3) .
O2B1 S1B1 O1B1 119(2) .
O2B1 S1B1 O3B 112.8(11) .
O1B1 S1B1 O3B 111.4(17) .
O2B1 S1B1 C3B 115.8(12) .
O1B1 S1B1 C3B 100.5(11) .
O3B S1B1 C3B 94.0(8) .
C6A O4A H4A 109.5 .
C6C O4C H4C 109.5 .
C2D C3D C4D 120.4(4) .
C2D C3D S1D 121.1(3) .
C4D C3D S1D 118.5(3) .
S1B O3B S1B1 27.9(5) .
C6B O4B H4B 109.5 .
C6B C5B C4B 118.7(4) .
C6B C5B C7B 121.8(4) .
C4B C5B C7B 119.5(4) .
C6D O4D H4D 109.5 .
C3D C4D C5D 120.3(4) .
C3D C4D H4D1 119.8 .
C5D C4D H4D1 119.8 .
C3A C4A C5A 120.6(4) .
C3A C4A H4A1 119.7 .
C5A C4A H4A1 119.7 .
C2D C1D C6D 118.3(4) .
C2D C1D C7C 120.1(4) .
C6D C1D C7C 121.7(4) .
O4D C6D C1D 120.0(4) .
O4D C6D C5D 117.5(4) .
C1D C6D C5D 122.4(4) .
C4D C5D C6D 118.1(4) .
C4D C5D C7D 120.1(4) .
C6D C5D C7D 121.7(4) .
C5B C4B C3B 120.0(4) .
C5B C4B H4B1 120.0 .
C3B C4B H4B1 120.0 .
C2B C3B C4B 120.5(4) .
C2B C3B S1B 119.2(3) .
C4B C3B S1B 120.2(4) .
C2B C3B S1B1 118.7(5) .
C4B C3B S1B1 116.4(5) .
S1B C3B S1B1 24.2(5) .
C1B C2B C3B 120.7(4) .
C1B C2B H2B 119.6 .
C3B C2B H2B 119.6 .
O4A C6A C1A 119.4(4) .
O4A C6A C5A 118.7(4) .
C1A C6A C5A 121.9(4) .
C3C C2C C1C 120.7(4) .
C3C C2C H2C 119.7 .
C1C C2C H2C 119.7 .
C5C C4C C3C 120.1(4) .
C5C C4C H4C1 119.9 .
C3C C4C H4C1 119.9 .
C6C C5C C4C 118.4(4) .
C6C C5C C7C 122.9(4) .
C4C C5C C7C 118.6(4) .
C5A C7A C1B 112.5(4) .
C5A C7A H7A1 109.1 .
C1B C7A H7A1 109.1 .
C5A C7A H7A2 109.1 .
C1B C7A H7A2 109.1 .
H7A1 C7A H7A2 107.8 .
C3D C2D C1D 120.4(4) .
C3D C2D H2D 119.8 .
C1D C2D H2D 119.8 .
C3A C2A C1A 120.2(4) .
C3A C2A H2A 119.9 .
C1A C2A H2A 119.9 .
C6A C5A C4A 118.1(4) .
C6A C5A C7A 121.8(4) .
C4A C5A C7A 120.1(4) .
C5C C7C C1D 113.8(3) .
C5C C7C H7C1 108.8 .
C1D C7C H7C1 108.8 .
C5C C7C H7C2 108.8 .
C1D C7C H7C2 108.8 .
H7C1 C7C H7C2 107.7 .
C1C C7B C5B 110.8(3) .
C1C C7B H7B1 109.5 .
C5B C7B H7B1 109.5 .
C1C C7B H7B2 109.5 .
C5B C7B H7B2 109.5 .
H7B1 C7B H7B2 108.1 .
C2C C3C C4C 120.5(4) .
C2C C3C S1C1 119.0(5) .
C4C C3C S1C1 119.9(5) .
C2C C3C S1C 119.8(5) .
C4C C3C S1C 119.4(5) .
S1C1 C3C S1C 13.1(4) .
C2B C1B C6B 117.8(4) .
C2B C1B C7A 120.2(4) .
C6B C1B C7A 122.0(4) .
C2C C1C C6C 118.3(4) .
C2C C1C C7B 118.6(4) .
C6C C1C C7B 123.0(4) .
C4A C3A C2A 120.4(4) .
C4A C3A S1A 120.5(3) .
C2A C3A S1A 119.0(4) .
C5D C7D C1A 110.9(3) .
C5D C7D H7D1 109.5 .
C1A C7D H7D1 109.5 .
C5D C7D H7D2 109.5 .
C1A C7D H7D2 109.5 .
H7D1 C7D H7D2 108.0 .
O4B C6B C5B 118.4(4) .
O4B C6B C1B 119.3(4) .
C5B C6B C1B 122.2(4) .
C6A C1A C2A 118.9(4) .
C6A C1A C7D 122.7(4) .
C2A C1A C7D 118.4(4) .
O4C C6C C5C 119.2(4) .
O4C C6C C1C 118.9(4) .
C5C C6C C1C 121.9(4) .
H7W1 O7W H7W2 108(4) .
H2W1 O2W H2W2 109(7) .
H9W1 O9W H9W2 104(8) .
H8W1 O8W H8W2 97(4) .
H4W1 O4W H4W2 102(9) .
H3W1 O3W H3W2 107(10) .
H1W1 O1W H1W2 118(9) .
C1Z N1Z C5Z 122.6(4) .
C1Z N1Z H1Z 125(4) .
C5Z N1Z H1Z 112(4) .
N1Z C1Z C2Z 119.6(5) .
N1Z C1Z H1Z1 120.2 .
C2Z C1Z H1Z1 120.2 .
C1Z C2Z C3Z 120.0(5) .
C1Z C2Z H2Z 120.0 .
C3Z C2Z H2Z 120.0 .
C2Z C3Z C4Z 118.4(4) .
C2Z C3Z C3Z 120.7(3) 2_655
C4Z C3Z C3Z 120.9(3) 2_655
C5Z C4Z C3Z 119.3(4) .
C5Z C4Z H4Z 120.3 .
C3Z C4Z H4Z 120.3 .
N1Z C5Z C4Z 120.0(4) .
N1Z C5Z H5Z 120.0 .
C4Z C5Z H5Z 120.0 .
C5X N1X C1X 124.7(19) .
C5X N1X H1X 117.7 .
C1X N1X H1X 117.7 .
N1X C1X C2X 118.6(15) .
N1X C1X H1X1 120.7 .
C2X C1X H1X1 120.7 .
C3X C2X C1X 118.7(18) .
C3X C2X H2X 120.6 .
C1X C2X H2X 120.6 .
C2X C3X C4X 117.7(18) .
C2X C3X C8X 122.7(17) .
C4X C3X C8X 119.6(15) .
C5X C4X C3X 121.2(17) .
C5X C4X H4X 119.4 .
C3X C4X H4X 119.4 .
N1X C5X C4X 119(2) .
N1X C5X H5X 120.5 .
C4X C5X H5X 120.5 .
C10X N2X C6X 121.4(15) .
C10X N2X H2X1 119.3 .
C6X N2X H2X1 119.3 .
C7X C6X N2X 119.3(13) .
C7X C6X H6X 120.3 .
N2X C6X H6X 120.3 .
C6X C7X C8X 121.6(14) .
C6X C7X H7X 119.2 .
C8X C7X H7X 119.2 .
C7X C8X C9X 117.7(14) .
C7X C8X C3X 121.6(14) .
C9X C8X C3X 120.7(12) .
C10X C9X C8X 119.5(12) .
C10X C9X H9X 120.3 .
C8X C9X H9X 120.3 .
N2X C10X C9X 120.4(13) .
N2X C10X H10X 119.8 .
C9X C10X H10X 119.8 .
C2E C1E C2E1 89(2) .
C2E C1E H1E1 109.5 .
C2E1 C1E H1E1 36.8 .
C2E C1E H1E2 109.5 .
C2E1 C1E H1E2 146.3 .
H1E1 C1E H1E2 109.5 .
C2E C1E H1E3 109.5 .
C2E1 C1E H1E3 88.8 .
H1E1 C1E H1E3 109.5 .
H1E2 C1E H1E3 109.5 .
C2E O1E H1E 109.5 .
C1E C2E O1E 117.8(12) .
C1E C2E H2E1 107.9 .
O1E C2E H2E1 107.9 .
C1E C2E H2E2 107.9 .
O1E C2E H2E2 107.9 .
H2E1 C2E H2E2 107.2 .
C2E1 O1E1 H1E4 109.5 .
C1E C2E1 O1E1 94(2) .
C1E C2E1 H2E3 112.9 .
O1E1 C2E1 H2E3 112.9 .
C1E C2E1 H2E4 112.9 .
O1E1 C2E1 H2E4 112.9 .
H2E3 C2E1 H2E4 110.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1Y C1Y 1.348(8) .
N1Y C5Y 1.357(7) .
N1Y H1Y1 0.84(7) .
N2Y C10Y 1.329(8) .
N2Y C6Y 1.336(8) .
N2Y H2Y1 0.8800 .
C2Y C1Y 1.370(9) .
C2Y C3Y 1.395(7) .
C2Y H2Y 0.9500 .
C3Y C4Y 1.386(9) .
C3Y C8Y 1.469(10) .
C6Y C7Y 1.369(9) .
C6Y H6Y 0.9500 .
C1Y H1Y 0.9500 .
C4Y C5Y 1.361(9) .
C4Y H4Y 0.9500 .
C7Y C8Y 1.389(8) .
C7Y H7Y 0.9500 .
C8Y C9Y 1.404(9) .
C9Y C10Y 1.339(11) .
C9Y H9Y 0.9500 .
C5Y H5Y 0.9500 .
C10Y H10Y 0.9500 .
S1D O3D1 1.434(16) .
S1D O2D 1.440(7) .
S1D O1D 1.443(4) .
S1D O2D1 1.48(2) .
S1D O3D 1.488(5) .
S1D C3D 1.765(4) .
S1A O3A 1.445(4) .
S1A O2A 1.446(4) .
S1A O1A 1.460(4) .
S1A C3A 1.771(5) .
S1C O3C 1.456(11) .
S1C O1C 1.456(13) .
S1C O2C 1.464(8) .
S1C C3C 1.871(9) .
O2C H10 0.6(2) .
S1C1 O3C1 1.454(13) .
S1C1 O2C1 1.455(10) .
S1C1 O1C1 1.458(16) .
S1C1 C3C 1.671(12) .
O10W H10W 0.89(15) .
O10W H10 1.0(2) .
S1B O3B 1.415(4) .
S1B O2B 1.449(6) .
S1B O1B 1.467(5) .
S1B C3B 1.769(5) .
S1B1 O2B1 1.44(3) .
S1B1 O1B1 1.49(3) .
S1B1 O3B 1.650(15) .
S1B1 C3B 1.880(12) .
O4A C6A 1.378(5) .
O4A H4A 0.8400 .
O4C C6C 1.372(5) .
O4C H4C 0.8400 .
C3D C2D 1.392(6) .
C3D C4D 1.394(6) .
O4B C6B 1.362(5) .
O4B H4B 0.8400 .
C5B C6B 1.388(6) .
C5B C4B 1.390(6) .
C5B C7B 1.528(6) .
O4D C6D 1.371(5) .
O4D H4D 0.8400 .
C4D C5D 1.395(6) .
C4D H4D1 0.9500 .
C4A C3A 1.385(6) .
C4A C5A 1.402(6) .
C4A H4A1 0.9500 .
C1D C2D 1.391(6) .
C1D C6D 1.395(6) .
C1D C7C 1.522(6) .
C6D C5D 1.397(6) .
C5D C7D 1.510(6) .
C4B C3B 1.394(6) .
C4B H4B1 0.9500 .
C3B C2B 1.389(6) .
C2B C1B 1.387(6) .
C2B H2B 0.9500 .
C6A C1A 1.392(6) .
C6A C5A 1.396(6) .
C2C C3C 1.380(6) .
C2C C1C 1.388(7) .
C2C H2C 0.9500 .
C4C C5C 1.394(6) .
C4C C3C 1.398(6) .
C4C H4C1 0.9500 .
C5C C6C 1.392(6) .
C5C C7C 1.521(6) .
C7A C5A 1.516(6) .
C7A C1B 1.524(6) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C2D H2D 0.9500 .
C2A C3A 1.390(6) .
C2A C1A 1.393(6) .
C2A H2A 0.9500 .
C7C H7C1 0.9900 .
C7C H7C2 0.9900 .
C7B C1C 1.522(6) .
C7B H7B1 0.9900 .
C7B H7B2 0.9900 .
C1B C6B 1.406(6) .
C1C C6C 1.402(6) .
C7D C1A 1.520(6) .
C7D H7D1 0.9900 .
C7D H7D2 0.9900 .
O7W H7W1 0.82(2) .
O7W H7W2 0.82(2) .
O2W H2W1 0.82(2) .
O2W H2W2 0.83(2) .
O9W H9W1 0.82(2) .
O9W H9W2 0.82(2) .
O8W H8W1 0.83(2) .
O8W H8W2 0.83(2) .
O4W H4W1 0.84(2) .
O4W H4W2 0.82(2) .
O5W H5W1 0.82(2) .
O3W H3W1 0.82(2) .
O3W H3W2 0.83(2) .
O1W H1W1 0.82(2) .
O1W H1W2 0.81(2) .
N1Z C1Z 1.334(7) .
N1Z C5Z 1.338(7) .
N1Z H1Z 0.96(6) .
C1Z C2Z 1.376(7) .
C1Z H1Z1 0.9500 .
C2Z C3Z 1.390(6) .
C2Z H2Z 0.9500 .
C3Z C4Z 1.399(6) .
C3Z C3Z 1.482(9) 2_655
C4Z C5Z 1.378(6) .
C4Z H4Z 0.9500 .
C5Z H5Z 0.9500 .
N1X C5X 1.32(2) .
N1X C1X 1.34(3) .
N1X H1X 0.8800 .
C1X C2X 1.44(3) .
C1X H1X1 0.9500 .
C2X C3X 1.38(2) .
C2X H2X 0.9500 .
C3X C4X 1.44(2) .
C3X C8X 1.46(2) .
C4X C5X 1.35(2) .
C4X H4X 0.9500 .
C5X H5X 0.9500 .
N2X C10X 1.345(19) .
N2X C6X 1.354(18) .
N2X H2X1 0.8800 .
C6X C7X 1.36(2) .
C6X H6X 0.9500 .
C7X C8X 1.366(19) .
C7X H7X 0.9500 .
C8X C9X 1.414(19) .
C9X C10X 1.36(2) .
C9X H9X 0.9500 .
C10X H10X 0.9500 .
O11W O12W 1.39(3) .
C1E C2E 1.363(13) .
C1E C2E1 1.446(19) .
C1E H1E1 0.9800 .
C1E H1E2 0.9800 .
C1E H1E3 0.9800 .
O1E C2E 1.456(15) .
O1E H1E 0.8400 .
C2E H2E1 0.9900 .
C2E H2E2 0.9900 .
O1E1 C2E1 1.54(4) .
O1E1 H1E4 0.8400 .
C2E1 H2E3 0.9900 .
C2E1 H2E4 0.9900 .
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
N1Y H1Y1 O8W 0.84(7) 1.77(7) 2.604(8) 171(7) .
N2Y H2Y1 O2C 0.88 2.09 2.937(9) 162.2 .
O10W H10W O2A 0.89(15) 1.65(15) 2.542(9) 177(14) 7_556
O10W H10 O2C1 1.0(2) 1.8(2) 2.729(12) 162(15) .
O4A H4A O4D 0.84 1.86 2.696(5) 173.2 .
O4C H4C O4B 0.84 1.91 2.749(4) 173.4 .
O4B H4B O4A 0.84 1.86 2.680(5) 166.6 .
O4D H4D O4C 0.84 1.96 2.714(5) 148.1 .
O7W H7W1 O1B 0.82(2) 1.94(2) 2.755(5) 177(6) .
O7W H7W2 O3D 0.82(2) 2.05(2) 2.857(6) 167(6) 1_565
O2W H2W1 O1W 0.82(2) 2.06(3) 2.845(7) 160(7) .
O2W H2W2 O1A 0.83(2) 2.09(2) 2.916(5) 178(8) 4
O9W H9W1 O1D 0.82(2) 1.96(3) 2.755(6) 165(8) .
O8W H8W1 O2D 0.83(2) 2.07(6) 2.769(13) 141(8) 1_565
O8W H8W1 O2D1 0.83(2) 2.08(6) 2.85(4) 154(9) 1_565
O8W H8W2 O2B 0.83(2) 1.96(5) 2.703(7) 148(8) 7_566
O8W H8W2 O1B1 0.83(2) 2.09(6) 2.71(2) 131(7) 7_566
O4W H4W1 O9W 0.84(2) 2.02(6) 2.761(7) 147(9) 2
O4W H4W2 O3W 0.82(2) 1.86(2) 2.679(7) 177(10) .
O5W H5W1 O4W 0.82(2) 1.92(3) 2.716(6) 163(8) .
O3W H3W1 O3C1 0.82(2) 1.94(7) 2.658(10) 145(11) 2
O3W H3W2 O1B 0.83(2) 1.93(2) 2.754(6) 177(11) 4_545
O3W H3W2 O1B1 0.83(2) 2.20(7) 2.87(2) 139(10) 4_545
O1W H1W1 O3D1 0.82(2) 1.82(6) 2.537(18) 146(9) 4
O1W H1W1 O3D 0.82(2) 2.18(3) 2.989(7) 169(9) 4
O1W H1W2 O1C 0.81(2) 1.90(3) 2.704(9) 168(9) 2
O1W H1W2 O1C1 0.81(2) 2.36(4) 3.126(13) 158(8) 2
N1Z H1Z O7W 0.96(6) 1.80(6) 2.721(5) 161(5) 4_545
N1X H1X O1E 0.88 2.03 2.86(2) 158.7 .
O1E H1E N1X 0.84 2.37 2.86(2) 118.1 .
O1E1 H1E4 O2A 0.84 2.04 2.73(3) 140.0 .
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_4
C1Y C2Y C3Y C4Y -0.2(8) . .
C1Y C2Y C3Y C8Y 178.4(5) . .
C10Y N2Y C6Y C7Y 2.5(8) . .
C5Y N1Y C1Y C2Y 0.9(8) . .
C3Y C2Y C1Y N1Y -0.5(8) . .
C2Y C3Y C4Y C5Y 0.4(9) . .
C8Y C3Y C4Y C5Y -178.1(5) . .
N2Y C6Y C7Y C8Y 0.2(8) . .
C6Y C7Y C8Y C9Y -1.3(8) . .
C6Y C7Y C8Y C3Y 174.8(5) . .
C4Y C3Y C8Y C7Y 15.1(8) . .
C2Y C3Y C8Y C7Y -163.4(5) . .
C4Y C3Y C8Y C9Y -169.1(6) . .
C2Y C3Y C8Y C9Y 12.4(9) . .
C7Y C8Y C9Y C10Y -0.2(10) . .
C3Y C8Y C9Y C10Y -176.3(6) . .
C1Y N1Y C5Y C4Y -0.6(8) . .
C3Y C4Y C5Y N1Y -0.1(9) . .
C6Y N2Y C10Y C9Y -4.0(10) . .
C8Y C9Y C10Y N2Y 2.9(11) . .
O3D1 S1D C3D C2D 172.0(15) . .
O2D S1D C3D C2D -109.5(6) . .
O1D S1D C3D C2D 14.8(4) . .
O2D1 S1D C3D C2D -92(2) . .
O3D S1D C3D C2D 128.8(4) . .
O3D1 S1D C3D C4D -7.7(15) . .
O2D S1D C3D C4D 70.8(6) . .
O1D S1D C3D C4D -164.9(3) . .
O2D1 S1D C3D C4D 88(2) . .
O3D S1D C3D C4D -50.9(4) . .
O2B S1B O3B S1B1 -29.8(8) . .
O1B S1B O3B S1B1 -156.0(9) . .
C3B S1B O3B S1B1 86.8(8) . .
O2B1 S1B1 O3B S1B 176.4(17) . .
O1B1 S1B1 O3B S1B 39.5(12) . .
C3B S1B1 O3B S1B -63.4(8) . .
C2D C3D C4D C5D 0.0(6) . .
S1D C3D C4D C5D 179.7(3) . .
C2D C1D C6D O4D 178.8(4) . .
C7C C1D C6D O4D -2.3(6) . .
C2D C1D C6D C5D -0.1(6) . .
C7C C1D C6D C5D 178.8(4) . .
C3D C4D C5D C6D 0.0(6) . .
C3D C4D C5D C7D 177.0(4) . .
O4D C6D C5D C4D -178.9(4) . .
C1D C6D C5D C4D 0.0(6) . .
O4D C6D C5D C7D 4.1(6) . .
C1D C6D C5D C7D -177.0(4) . .
C6B C5B C4B C3B 1.5(6) . .
C7B C5B C4B C3B -179.9(4) . .
C5B C4B C3B C2B -1.8(7) . .
C5B C4B C3B S1B 174.9(3) . .
C5B C4B C3B S1B1 -157.9(8) . .
O3B S1B C3B C2B 172.3(4) . .
O2B S1B C3B C2B -66.4(6) . .
O1B S1B C3B C2B 52.3(5) . .
O3B S1B C3B C4B -4.4(5) . .
O2B S1B C3B C4B 116.9(5) . .
O1B S1B C3B C4B -124.4(4) . .
O3B S1B C3B S1B1 -92.0(9) . .
O2B S1B C3B S1B1 29.3(8) . .
O1B S1B C3B S1B1 148.0(8) . .
O2B1 S1B1 C3B C2B -89.6(13) . .
O1B1 S1B1 C3B C2B 40.0(18) . .
O3B S1B1 C3B C2B 152.7(5) . .
O2B1 S1B1 C3B C4B 67.0(14) . .
O1B1 S1B1 C3B C4B -163.5(14) . .
O3B S1B1 C3B C4B -50.8(10) . .
O2B1 S1B1 C3B S1B 172.5(17) . .
O1B1 S1B1 C3B S1B -58.0(15) . .
O3B S1B1 C3B S1B 54.7(9) . .
C4B C3B C2B C1B 0.2(7) . .
S1B C3B C2B C1B -176.5(4) . .
S1B1 C3B C2B C1B 155.8(8) . .
C3C C4C C5C C6C 0.1(6) . .
C3C C4C C5C C7C 178.6(4) . .
C4D C3D C2D C1D -0.1(6) . .
S1D C3D C2D C1D -179.8(3) . .
C6D C1D C2D C3D 0.1(6) . .
C7C C1D C2D C3D -178.8(4) . .
O4A C6A C5A C4A -177.5(4) . .
C1A C6A C5A C4A -0.6(6) . .
O4A C6A C5A C7A 4.3(6) . .
C1A C6A C5A C7A -178.9(4) . .
C3A C4A C5A C6A 0.1(6) . .
C3A C4A C5A C7A 178.4(4) . .
C1B C7A C5A C6A 92.2(5) . .
C1B C7A C5A C4A -86.0(5) . .
C6C C5C C7C C1D 92.5(5) . .
C4C C5C C7C C1D -85.9(5) . .
C2D C1D C7C C5C 96.1(5) . .
C6D C1D C7C C5C -82.8(5) . .
C6B C5B C7B C1C 85.4(5) . .
C4B C5B C7B C1C -93.1(5) . .
C1C C2C C3C C4C -0.1(7) . .
C1C C2C C3C S1C1 -171.4(5) . .
C1C C2C C3C S1C 173.5(4) . .
C5C C4C C3C C2C -0.7(7) . .
C5C C4C C3C S1C1 170.5(4) . .
C5C C4C C3C S1C -174.4(4) . .
O3C1 S1C1 C3C C2C 101.3(8) . .
O2C1 S1C1 C3C C2C -139.0(6) . .
O1C1 S1C1 C3C C2C -19.8(9) . .
O3C1 S1C1 C3C C4C -70.0(9) . .
O2C1 S1C1 C3C C4C 49.7(8) . .
O1C1 S1C1 C3C C4C 168.9(7) . .
O3C1 S1C1 C3C S1C -162(4) . .
O2C1 S1C1 C3C S1C -42(3) . .
O1C1 S1C1 C3C S1C 77(3) . .
O3C S1C C3C C2C 157.2(5) . .
O1C S1C C3C C2C 35.7(7) . .
O2C S1C C3C C2C -83.2(7) . .
O3C S1C C3C C4C -29.1(7) . .
O1C S1C C3C C4C -150.6(6) . .
O2C S1C C3C C4C 90.5(7) . .
O3C S1C C3C S1C1 67(3) . .
O1C S1C C3C S1C1 -55(3) . .
O2C S1C C3C S1C1 -174(3) . .
C3B C2B C1B C6B 1.6(7) . .
C3B C2B C1B C7A -178.1(4) . .
C5A C7A C1B C2B 95.5(5) . .
C5A C7A C1B C6B -84.2(5) . .
C3C C2C C1C C6C 1.5(6) . .
C3C C2C C1C C7B -175.5(4) . .
C5B C7B C1C C2C 84.3(5) . .
C5B C7B C1C C6C -92.6(5) . .
C5A C4A C3A C2A -0.1(6) . .
C5A C4A C3A S1A -176.2(3) . .
C1A C2A C3A C4A 0.6(6) . .
C1A C2A C3A S1A 176.8(3) . .
O3A S1A C3A C4A -44.5(4) . .
O2A S1A C3A C4A 75.9(4) . .
O1A S1A C3A C4A -164.8(3) . .
O3A S1A C3A C2A 139.3(4) . .
O2A S1A C3A C2A -100.2(4) . .
O1A S1A C3A C2A 19.0(4) . .
C4D C5D C7D C1A -92.8(5) . .
C6D C5D C7D C1A 84.2(5) . .
C4B C5B C6B O4B -178.2(4) . .
C7B C5B C6B O4B 3.3(6) . .
C4B C5B C6B C1B 0.4(6) . .
C7B C5B C6B C1B -178.1(4) . .
C2B C1B C6B O4B 176.6(4) . .
C7A C1B C6B O4B -3.7(6) . .
C2B C1B C6B C5B -2.0(6) . .
C7A C1B C6B C5B 177.7(4) . .
O4A C6A C1A C2A 178.0(4) . .
C5A C6A C1A C2A 1.1(6) . .
O4A C6A C1A C7D -5.4(6) . .
C5A C6A C1A C7D 177.8(4) . .
C3A C2A C1A C6A -1.1(6) . .
C3A C2A C1A C7D -177.9(4) . .
C5D C7D C1A C6A -93.7(5) . .
C5D C7D C1A C2A 83.0(5) . .
C4C C5C C6C O4C -177.0(4) . .
C7C C5C C6C O4C 4.6(6) . .
C4C C5C C6C C1C 1.4(6) . .
C7C C5C C6C C1C -177.1(4) . .
C2C C1C C6C O4C 176.2(4) . .
C7B C1C C6C O4C -7.0(6) . .
C2C C1C C6C C5C -2.2(6) . .
C7B C1C C6C C5C 174.7(4) . .
C5Z N1Z C1Z C2Z 2.4(7) . .
N1Z C1Z C2Z C3Z 0.6(7) . .
C1Z C2Z C3Z C4Z -3.6(7) . .
C1Z C2Z C3Z C3Z 177.1(5) . 2_655
C2Z C3Z C4Z C5Z 3.8(6) . .
C3Z C3Z C4Z C5Z -176.9(5) 2_655 .
C1Z N1Z C5Z C4Z -2.2(7) . .
C3Z C4Z C5Z N1Z -0.9(7) . .
C5X N1X C1X C2X 2(2) . .
N1X C1X C2X C3X 2(2) . .
C1X C2X C3X C4X -3(2) . .
C1X C2X C3X C8X 177.7(14) . .
C2X C3X C4X C5X 1(2) . .
C8X C3X C4X C5X -179.5(13) . .
C1X N1X C5X C4X -3(2) . .
C3X C4X C5X N1X 2(2) . .
C10X N2X C6X C7X -1(3) . .
N2X C6X C7X C8X 1(2) . .
C6X C7X C8X C9X -1(2) . .
C6X C7X C8X C3X 176.0(14) . .
C2X C3X C8X C7X -135.4(15) . .
C4X C3X C8X C7X 45(2) . .
C2X C3X C8X C9X 42(2) . .
C4X C3X C8X C9X -137.4(13) . .
C7X C8X C9X C10X 2(2) . .
C3X C8X C9X C10X -175.4(13) . .
C6X N2X C10X C9X 1(2) . .
C8X C9X C10X N2X -2(2) . .
C2E1 C1E C2E O1E 26(2) . .
C2E C1E C2E1 O1E1 -59(2) . .
