#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:18:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180132 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/30/7103072.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_7103072
loop_
_publ_author_name
'Bríza, Tomás'
'Kejík, Zdenek'
'Císarová, Ivana'
'Králová, Jarmila'
'Martásek, Pavel'
'Král, Vladimír'
_publ_section_title
;
 Optical sensing of sulfate by polymethinium salt receptors:
 colorimetric sensor for heparin.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1901
_journal_page_last               1903
_journal_paper_doi               10.1039/b718492a
_journal_year                    2008
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C31 H30 N3 O2 S2, I'
_chemical_formula_sum            'C31 H30 I N3 O2 S2'
_chemical_formula_weight         667.60
_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                95.4235(13)
_cell_angle_beta                 108.3581(9)
_cell_angle_gamma                108.4221(11)
_cell_formula_units_Z            2
_cell_length_a                   10.1420(2)
_cell_length_b                   10.3469(2)
_cell_length_c                   15.9680(3)
_cell_measurement_reflns_used    17889
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1473.42(5)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24946
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  0.87488
_exptl_absorpt_correction_T_min  0.56998
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0041(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0175P)²+1.1076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                6262
_reflns_number_total             6771
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b718492a.txt
_cod_data_source_block           tb26b-vscht-briza
_cod_database_code               7103072
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 0.7610(2) 0.3868(2) 0.95939(13) 0.0263(4) Uani 1 1 d . . .
S2 S 0.77331(6) 0.55916(5) 0.97922(3) 0.02944(11) Uani 1 1 d . . .
C3 C 0.6931(2) 0.5305(2) 1.06104(13) 0.0277(4) Uani 1 1 d . . .
C4 C 0.6562(2) 0.6228(2) 1.10952(14) 0.0318(4) Uani 1 1 d . . .
H4 H 0.6730 0.7131 1.1003 0.038 Uiso 1 1 calc R . .
C5 C 0.5939(2) 0.5773(2) 1.17176(14) 0.0353(5) Uani 1 1 d . . .
H5 H 0.5681 0.6376 1.2049 0.042 Uiso 1 1 calc R . .
C6 C 0.5692(2) 0.4420(2) 1.18557(14) 0.0348(5) Uani 1 1 d . . .
H6 H 0.5283 0.4141 1.2285 0.042 Uiso 1 1 calc R . .
C7 C 0.6041(2) 0.3479(2) 1.13678(13) 0.0307(4) Uani 1 1 d . . .
H7 H 0.5871 0.2577 1.1462 0.037 Uiso 1 1 calc R . .
C8 C 0.6655(2) 0.3933(2) 1.07307(12) 0.0261(4) Uani 1 1 d . . .
N9 N 0.70449(19) 0.31574(16) 1.01509(10) 0.0258(3) Uani 1 1 d . . .
C10 C 0.8016(2) 0.3265(2) 0.89444(13) 0.0284(4) Uani 1 1 d . . .
H10 H 0.7840 0.2316 0.8882 0.034 Uiso 1 1 calc R . .
C11 C 0.8655(2) 0.3944(2) 0.83857(13) 0.0280(4) Uani 1 1 d . . .
H11 H 0.8822 0.4890 0.8439 0.034 Uiso 1 1 calc R . .
C12 C 0.9072(2) 0.3317(2) 0.77429(13) 0.0264(4) Uani 1 1 d . . .
C13 C 0.9860(2) 0.4170(2) 0.72948(13) 0.0273(4) Uani 1 1 d . . .
H13 H 1.0051 0.5118 0.7446 0.033 Uiso 1 1 calc R . .
C14 C 1.0386(2) 0.3768(2) 0.66558(14) 0.0292(4) Uani 1 1 d . . .
H14 H 1.0225 0.2829 0.6489 0.035 Uiso 1 1 calc R . .
C15 C 1.1153(2) 0.4724(2) 0.62505(13) 0.0283(4) Uani 1 1 d . A .
S16 S 1.14976(6) 0.64967(5) 0.64818(3) 0.02723(11) Uani 1 1 d . . .
C17 C 1.2389(2) 0.6774(2) 0.57038(12) 0.0257(4) Uani 1 1 d . . .
C18 C 1.2989(2) 0.8014(2) 0.54556(14) 0.0315(4) Uani 1 1 d . . .
H18 H 1.2981 0.8848 0.5725 0.038 Uiso 1 1 calc R . .
C19 C 1.3597(3) 0.7973(2) 0.47963(14) 0.0364(5) Uani 1 1 d . . .
H19 H 1.3989 0.8788 0.4611 0.044 Uiso 1 1 calc R . .
C20 C 1.3635(3) 0.6739(3) 0.44067(15) 0.0419(6) Uani 1 1 d . . .
H20 H 1.4050 0.6738 0.3964 0.050 Uiso 1 1 calc R . .
C21 C 1.3066(3) 0.5507(3) 0.46639(17) 0.0471(6) Uani 1 1 d . . .
H21 H 1.3108 0.4682 0.4408 0.057 Uiso 1 1 calc R . .
C22 C 1.2429(3) 0.5536(2) 0.53155(15) 0.0345(5) Uani 1 1 d . A .
N23 N 1.1747(3) 0.44072(18) 0.56486(15) 0.0487(6) Uani 1 1 d . . .
C24 C 0.8686(2) 0.1779(2) 0.75586(12) 0.0253(4) Uani 1 1 d . . .
C25 C 0.7204(2) 0.0872(2) 0.73251(13) 0.0267(4) Uani 1 1 d . . .
H25 H 0.6462 0.1242 0.7263 0.032 Uiso 1 1 calc R . .
C26 C 0.6820(2) -0.0556(2) 0.71847(13) 0.0274(4) Uani 1 1 d . . .
H26 H 0.5834 -0.1148 0.7027 0.033 Uiso 1 1 calc R . .
C27 C 0.7949(2) -0.1085(2) 0.72854(12) 0.0268(4) Uani 1 1 d . . .
C28 C 0.9426(2) -0.0232(2) 0.75083(13) 0.0284(4) Uani 1 1 d . . .
H28 H 1.0161 -0.0609 0.7567 0.034 Uiso 1 1 calc R . .
C29 C 0.9779(2) 0.1198(2) 0.76420(13) 0.0289(4) Uani 1 1 d . . .
H29 H 1.0766 0.1784 0.7790 0.035 Uiso 1 1 calc R . .
C30 C 0.6816(2) 0.1669(2) 1.01050(13) 0.0284(4) Uani 1 1 d . . .
H30A H 0.6318 0.1173 0.9478 0.034 Uiso 1 1 calc R . .
H30B H 0.6164 0.1290 1.0426 0.034 Uiso 1 1 calc R . .
C31 C 0.8261(3) 0.1413(2) 1.05054(14) 0.0350(5) Uani 1 1 d . . .
H31A H 0.9021 0.2004 1.0317 0.042 Uiso 1 1 calc R . .
H31B H 0.8611 0.1650 1.1160 0.042 Uiso 1 1 calc R . .
C32 C 0.8009(4) -0.0107(3) 1.01928(18) 0.0501(6) Uani 1 1 d . . .
H32A H 0.7233 -0.0691 1.0362 0.075 Uiso 1 1 calc R . .
H32B H 0.8915 -0.0267 1.0470 0.075 Uiso 1 1 calc R . .
H32C H 0.7719 -0.0325 0.9548 0.075 Uiso 1 1 calc R . .
C33A C 1.2218(5) 0.3065(5) 0.5659(3) 0.0271(8) Uani 0.50 1 d P A 1
H33A H 1.3190 0.3288 0.5608 0.033 Uiso 0.50 1 calc PR A 1
H33B H 1.2263 0.2748 0.6216 0.033 Uiso 0.50 1 calc PR A 1
C34A C 1.1035(5) 0.1953(4) 0.4856(3) 0.0317(9) Uani 0.50 1 d P A 1
H34A H 1.0992 0.2285 0.4304 0.038 Uiso 0.50 1 calc PR A 1
H34B H 1.0067 0.1748 0.4910 0.038 Uiso 0.50 1 calc PR A 1
C35A C 1.1402(7) 0.0636(5) 0.4819(3) 0.0469(13) Uani 0.50 1 d P A 1
H35A H 1.2319 0.0824 0.4713 0.070 Uiso 0.50 1 calc PR A 1
H35B H 1.0611 -0.0090 0.4337 0.070 Uiso 0.50 1 calc PR A 1
H35C H 1.1507 0.0346 0.5382 0.070 Uiso 0.50 1 calc PR A 1
C33B C 1.1369(5) 0.3005(4) 0.5163(3) 0.0256(8) Uani 0.50 1 d P A 2
H33C H 1.1294 0.2986 0.4541 0.031 Uiso 0.50 1 calc PR A 2
H33D H 1.0440 0.2371 0.5175 0.031 Uiso 0.50 1 calc PR A 2
C34B C 1.2689(6) 0.2652(5) 0.5699(3) 0.0334(10) Uani 0.50 1 d P A 2
H34C H 1.2657 0.2559 0.6291 0.040 Uiso 0.50 1 calc PR A 2
H34D H 1.3609 0.3407 0.5781 0.040 Uiso 0.50 1 calc PR A 2
C35B C 1.2678(6) 0.1301(5) 0.5221(3) 0.0387(10) Uani 0.50 1 d P A 2
H35D H 1.1738 0.0566 0.5099 0.058 Uiso 0.50 1 calc PR A 2
H35E H 1.3470 0.1061 0.5600 0.058 Uiso 0.50 1 calc PR A 2
H35F H 1.2819 0.1423 0.4662 0.058 Uiso 0.50 1 calc PR A 2
I1 I 1.346041(14) 0.023006(13) 0.768542(9) 0.03198(6) Uani 1 1 d . . .
N1 N 0.7564(2) -0.25973(18) 0.71444(12) 0.0336(4) Uani 1 1 d . . .
O1 O 0.8581(2) -0.30461(18) 0.73725(14) 0.0526(5) Uani 1 1 d . . .
O2 O 0.62437(19) -0.33561(17) 0.67871(12) 0.0459(4) Uani 1 1 d . . .
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'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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
N9 C1 C10 123.34(18) . . ?
N9 C1 S2 111.26(15) . . ?
C10 C1 S2 125.40(15) . . ?
C1 S2 C3 91.36(10) . . ?
C4 C3 C8 121.3(2) . . ?
C4 C3 S2 128.31(16) . . ?
C8 C3 S2 110.41(15) . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 121.6(2) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 117.8(2) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
N9 C8 C7 127.39(18) . . ?
N9 C8 C3 112.29(18) . . ?
C7 C8 C3 120.31(19) . . ?
C1 N9 C8 114.61(16) . . ?
C1 N9 C30 121.47(17) . . ?
C8 N9 C30 123.87(16) . . ?
C11 C10 C1 126.10(19) . . ?
C11 C10 H10 117.0 . . ?
C1 C10 H10 117.0 . . ?
C10 C11 C12 125.09(19) . . ?
C10 C11 H11 117.5 . . ?
C12 C11 H11 117.5 . . ?
C13 C12 C11 118.55(18) . . ?
C13 C12 C24 121.57(18) . . ?
C11 C12 C24 119.87(17) . . ?
C14 C13 C12 127.62(19) . . ?
C14 C13 H13 116.2 . . ?
C12 C13 H13 116.2 . . ?
C13 C14 C15 122.22(18) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
N23 C15 C14 125.14(18) . . ?
N23 C15 S16 111.14(15) . . ?
C14 C15 S16 123.70(16) . . ?
C15 S16 C17 91.21(10) . . ?
C22 C17 C18 121.00(19) . . ?
C22 C17 S16 110.80(15) . . ?
C18 C17 S16 128.19(16) . . ?
C19 C18 C17 118.0(2) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C18 C19 C20 121.1(2) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 118.1(2) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C17 C22 C21 120.7(2) . . ?
C17 C22 N23 111.96(19) . . ?
C21 C22 N23 127.3(2) . . ?
C15 N23 C22 114.80(18) . . ?
C15 N23 C33B 124.2(2) . . ?
C22 N23 C33B 118.6(2) . . ?
C15 N23 C33A 119.2(2) . . ?
C22 N23 C33A 121.3(2) . . ?
C29 C24 C25 118.20(18) . . ?
C29 C24 C12 121.57(18) . . ?
C25 C24 C12 120.19(17) . . ?
C26 C25 C24 121.54(18) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 118.22(18) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
C28 C27 C26 122.27(19) . . ?
C28 C27 N1 118.79(18) . . ?
C26 C27 N1 118.94(18) . . ?
C27 C28 C29 118.33(18) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C28 C29 C24 121.43(19) . . ?
C28 C29 H29 119.3 . . ?
C24 C29 H29 119.3 . . ?
N9 C30 C31 113.27(17) . . ?
N9 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
N9 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 110.1(2) . . ?
C32 C31 H31A 109.6 . . ?
C30 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34A C33A N23 106.4(4) . . ?
C34A C33A H33A 110.5 . . ?
N23 C33A H33A 110.5 . . ?
C34A C33A H33B 110.5 . . ?
N23 C33A H33B 110.5 . . ?
H33A C33A H33B 108.7 . . ?
C33A C34A C35A 109.6(4) . . ?
C33A C34A H34A 109.7 . . ?
C35A C34A H34A 109.7 . . ?
C33A C34A H34B 109.7 . . ?
C35A C34A H34B 109.7 . . ?
H34A C34A H34B 108.2 . . ?
N23 C33B C34B 101.7(3) . . ?
N23 C33B H33C 111.4 . . ?
C34B C33B H33C 111.4 . . ?
N23 C33B H33D 111.4 . . ?
C34B C33B H33D 111.4 . . ?
H33C C33B H33D 109.3 . . ?
C33B C34B C35B 111.5(4) . . ?
C33B C34B H34C 109.3 . . ?
C35B C34B H34C 109.3 . . ?
C33B C34B H34D 109.3 . . ?
C35B C34B H34D 109.3 . . ?
H34C C34B H34D 108.0 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
O2 N1 O1 123.13(19) . . ?
O2 N1 C27 118.45(18) . . ?
O1 N1 C27 118.41(18) . . ?
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
C1 N9 1.356(2) . ?
C1 C10 1.394(3) . ?
C1 S2 1.739(2) . ?
S2 C3 1.746(2) . ?
C3 C4 1.386(3) . ?
C3 C8 1.402(3) . ?
C4 C5 1.380(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(3) . ?
C7 H7 0.9300 . ?
C8 N9 1.396(3) . ?
N9 C30 1.474(2) . ?
C10 C11 1.380(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.405(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.401(3) . ?
C12 C24 1.489(3) . ?
C13 C14 1.379(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.398(3) . ?
C14 H14 0.9300 . ?
C15 N23 1.351(3) . ?
C15 S16 1.735(2) . ?
S16 C17 1.748(2) . ?
C17 C22 1.387(3) . ?
C17 C18 1.389(3) . ?
C18 C19 1.382(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(3) . ?
C21 H21 0.9300 . ?
C22 N23 1.402(3) . ?
N23 C33B 1.449(4) . ?
N23 C33A 1.605(5) . ?
C24 C29 1.397(3) . ?
C24 C25 1.403(3) . ?
C25 C26 1.380(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(3) . ?
C27 N1 1.464(3) . ?
C28 C29 1.386(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.521(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.518(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33A C34A 1.512(6) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C34A C35A 1.522(6) . ?
C34A H34A 0.9700 . ?
C34A H34B 0.9700 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C33B C34B 1.518(6) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C34B C35B 1.523(6) . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
N1 O2 1.226(2) . ?
N1 O1 1.229(3) . ?
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
N9 C1 S2 C3 -2.32(15) . . . . ?
C10 C1 S2 C3 176.98(18) . . . . ?
C1 S2 C3 C4 -176.72(19) . . . . ?
C1 S2 C3 C8 2.41(15) . . . . ?
C8 C3 C4 C5 1.3(3) . . . . ?
S2 C3 C4 C5 -179.67(16) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C7 C8 N9 -177.90(19) . . . . ?
C6 C7 C8 C3 1.3(3) . . . . ?
C4 C3 C8 N9 177.26(17) . . . . ?
S2 C3 C8 N9 -1.9(2) . . . . ?
C4 C3 C8 C7 -2.0(3) . . . . ?
S2 C3 C8 C7 178.75(15) . . . . ?
C10 C1 N9 C8 -177.67(18) . . . . ?
S2 C1 N9 C8 1.7(2) . . . . ?
C10 C1 N9 C30 -0.1(3) . . . . ?
S2 C1 N9 C30 179.26(14) . . . . ?
C7 C8 N9 C1 179.45(19) . . . . ?
C3 C8 N9 C1 0.2(2) . . . . ?
C7 C8 N9 C30 1.9(3) . . . . ?
C3 C8 N9 C30 -177.34(17) . . . . ?
N9 C1 C10 C11 -177.03(19) . . . . ?
S2 C1 C10 C11 3.7(3) . . . . ?
C1 C10 C11 C12 179.2(2) . . . . ?
C10 C11 C12 C13 -172.96(19) . . . . ?
C10 C11 C12 C24 6.5(3) . . . . ?
C11 C12 C13 C14 179.0(2) . . . . ?
C24 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C15 179.5(2) . . . . ?
C13 C14 C15 N23 177.2(2) . . . . ?
C13 C14 C15 S16 -1.3(3) . . . . ?
N23 C15 S16 C17 2.50(19) . . . . ?
C14 C15 S16 C17 -178.75(19) . . . . ?
C15 S16 C17 C22 -1.45(17) . . . . ?
C15 S16 C17 C18 177.67(19) . . . . ?
C22 C17 C18 C19 1.4(3) . . . . ?
S16 C17 C18 C19 -177.68(16) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C22 1.1(4) . . . . ?
C18 C17 C22 C21 -0.3(3) . . . . ?
S16 C17 C22 C21 178.9(2) . . . . ?
C18 C17 C22 N23 -179.1(2) . . . . ?
S16 C17 C22 N23 0.1(3) . . . . ?
C20 C21 C22 C17 -1.0(4) . . . . ?
C20 C21 C22 N23 177.7(3) . . . . ?
C14 C15 N23 C22 178.3(2) . . . . ?
S16 C15 N23 C22 -3.0(3) . . . . ?
C14 C15 N23 C33B 16.1(4) . . . . ?
S16 C15 N23 C33B -165.1(3) . . . . ?
C14 C15 N23 C33A -25.7(4) . . . . ?
S16 C15 N23 C33A 153.0(2) . . . . ?
C17 C22 N23 C15 1.9(3) . . . . ?
C21 C22 N23 C15 -176.8(3) . . . . ?
C17 C22 N23 C33B 165.1(3) . . . . ?
C21 C22 N23 C33B -13.6(5) . . . . ?
C17 C22 N23 C33A -153.5(3) . . . . ?
C21 C22 N23 C33A 27.7(4) . . . . ?
C13 C12 C24 C29 55.5(3) . . . . ?
C11 C12 C24 C29 -123.9(2) . . . . ?
C13 C12 C24 C25 -126.7(2) . . . . ?
C11 C12 C24 C25 53.9(3) . . . . ?
C29 C24 C25 C26 0.4(3) . . . . ?
C12 C24 C25 C26 -177.44(17) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C25 C26 C27 C28 -0.9(3) . . . . ?
C25 C26 C27 N1 179.64(17) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
N1 C27 C28 C29 -179.88(17) . . . . ?
C27 C28 C29 C24 0.2(3) . . . . ?
C25 C24 C29 C28 -0.6(3) . . . . ?
C12 C24 C29 C28 177.15(18) . . . . ?
C1 N9 C30 C31 74.3(2) . . . . ?
C8 N9 C30 C31 -108.4(2) . . . . ?
N9 C30 C31 C32 -163.21(18) . . . . ?
C15 N23 C33A C34A 104.7(3) . . . . ?
C22 N23 C33A C34A -100.9(4) . . . . ?
C33B N23 C33A C34A -4.3(3) . . . . ?
N23 C33A C34A C35A -179.9(3) . . . . ?
C15 N23 C33B C34B -101.0(4) . . . . ?
C22 N23 C33B C34B 97.5(4) . . . . ?
C33A N23 C33B C34B -7.3(4) . . . . ?
N23 C33B C34B C35B -170.4(4) . . . . ?
C28 C27 N1 O2 -166.59(19) . . . . ?
C26 C27 N1 O2 12.9(3) . . . . ?
C28 C27 N1 O1 11.9(3) . . . . ?
C26 C27 N1 O1 -168.6(2) . . . . ?
