#------------------------------------------------------------------------------
#$Date: 2024-10-10 20:08:48 +0300 (Thu, 10 Oct 2024) $
#$Revision: 295415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572854.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_1572854
loop_
_publ_author_name
'Mulholland, Michael E.'
'Filiatrault, Heather L.'
'Maris, Thierry'
'Skene, W. G.'
_publ_contact_author_id_orcid    0000-0001-9731-4046
_publ_section_title
;
 Structural study of an electroactive allyl ester thiophenoazomethine for
 PDMS blending
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              139416-1
_journal_page_last               139416-8
_journal_paper_doi               10.1016/j.molstruc.2024.139416
_journal_volume                  1320
_journal_year                    2025
_chemical_formula_moiety         'C30 H28 N4 O8 S3, C2 H6 O'
_chemical_formula_sum            'C32 H34 N4 O9 S3'
_chemical_formula_weight         714.81
_chemical_name_systematic
;
tetrakis(prop-2-en-1-yl) 2,2'-[thiene-2,5-diylbis(methanylylideneazanylylidene)]
bis(5-aminothiophene-3,4-dicarboxylate) ethanol solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_contact_author_email      thierry.maris@umontreal.ca
_audit_contact_author_name       'Thierry Maris'
_audit_contact_author_phone      '+1 514 340 4711 2579'
_audit_creation_date             2018-10-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                113.251(2)
_cell_angle_beta                 105.083(2)
_cell_angle_gamma                98.375(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2834(5)
_cell_length_b                   13.3905(5)
_cell_length_c                   13.4806(5)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100
_cell_measurement_theta_max      53.968
_cell_measurement_theta_min      3.314
_cell_volume                     1734.64(13)
_computing_cell_refinement
;       
SAINT (2013) V8.38A; Integration Software for 
Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;       
SAINT (2013) V8.38A; Integration Software for 
Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18061
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.993
_diffrn_reflns_theta_min         3.313
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  0.5115
_exptl_absorpt_correction_T_min  0.4061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;    
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0769 before and 0.0435 after correction. The Ratio of 
minimum to maximum transmission is 0.7939. The λ/2 correction factor 
is Not present.'
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6305
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0530P)²+0.7038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5725
_reflns_number_total             6305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sken54.cif
_cod_data_source_block           sken54
_cod_original_cell_volume        1734.64(12)
_cod_database_code               1572854
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.97976(14) 0.58367(12) 1.30562(12) 0.0213(3) Uani 1 1 d . U . . .
C2 C 0.88393(13) 0.48136(12) 1.23943(12) 0.0211(3) Uani 1 1 d . U . . .
C3 C 0.83248(13) 0.45852(12) 1.12120(12) 0.0212(3) Uani 1 1 d . U . . .
C4 C 0.88624(13) 0.54040(12) 1.09749(12) 0.0215(3) Uani 1 1 d . U . . .
C5 C 0.85452(13) 0.40692(12) 1.28930(12) 0.0220(3) Uani 1 1 d . U . . .
C6 C 0.76244(16) 0.22155(13) 1.25562(14) 0.0282(3) Uani 1 1 d . U . . .
H6A H 0.698006 0.238673 1.292813 0.034 Uiso 1 1 calc R . . . .
H6B H 0.841397 0.227718 1.313853 0.034 Uiso 1 1 calc R . . . .
C7 C 0.71331(17) 0.10621(14) 1.15808(14) 0.0325(4) Uani 1 1 d . U . . .
H7 H 0.762735 0.082633 1.110343 0.039 Uiso 1 1 calc R . . . .
C8 C 0.6055(2) 0.03514(17) 1.13420(19) 0.0507(5) Uani 1 1 d . U . . .
H8A H 0.554273 0.056573 1.180557 0.061 Uiso 1 1 calc R . . . .
H8B H 0.578409 -0.038001 1.070463 0.061 Uiso 1 1 calc R . . . .
C9 C 0.72148(14) 0.35991(13) 1.03196(12) 0.0239(3) Uani 1 1 d . U . . .
C10 C 0.65981(17) 0.16924(14) 0.88873(15) 0.0363(4) Uani 1 1 d . U . . .
H10A H 0.582283 0.170067 0.910115 0.044 Uiso 1 1 calc R . . . .
H10B H 0.688186 0.103813 0.892387 0.044 Uiso 1 1 calc R . . . .
C11 C 0.62753(16) 0.15506(15) 0.76936(15) 0.0376(4) Uani 1 1 d . U . . .
H11 H 0.577651 0.082570 0.708675 0.045 Uiso 1 1 calc R . . . .
C12 C 0.66206(18) 0.23401(17) 0.74096(15) 0.0419(4) Uani 1 1 d . U . . .
H12A H 0.712009 0.307664 0.799102 0.050 Uiso 1 1 calc R . . . .
H12B H 0.637330 0.218000 0.662089 0.050 Uiso 1 1 calc R . . . .
C13 C 0.90977(13) 0.61741(12) 0.97441(12) 0.0216(3) Uani 1 1 d . U . . .
H13 H 0.977716 0.678087 1.037228 0.026 Uiso 1 1 calc R . . . .
C14 C 0.87414(13) 0.61564(12) 0.86278(12) 0.0208(3) Uani 1 1 d . U . . .
C15 C 0.93109(13) 0.69144(12) 0.83225(12) 0.0216(3) Uani 1 1 d . U . . .
H15 H 1.000670 0.756568 0.884884 0.026 Uiso 1 1 calc R . . . .
C16 C 0.87527(13) 0.66222(12) 0.71463(12) 0.0219(3) Uani 1 1 d . U . . .
H16 H 0.902995 0.705369 0.679212 0.026 Uiso 1 1 calc R . . . .
C17 C 0.77598(13) 0.56413(12) 0.65667(12) 0.0201(3) Uani 1 1 d . U . . .
C18 C 0.69774(13) 0.50850(12) 0.53650(12) 0.0210(3) Uani 1 1 d . U . . .
H18 H 0.712510 0.539713 0.487127 0.025 Uiso 1 1 calc R . . . .
C19 C 0.42040(14) 0.28891(13) 0.16929(12) 0.0246(3) Uani 1 1 d . U . . .
C20 C 0.36680(14) 0.22343(13) 0.21346(13) 0.0237(3) Uani 1 1 d . U . . .
C21 C 0.43223(13) 0.26710(12) 0.33517(12) 0.0220(3) Uani 1 1 d . U . . .
C22 C 0.53080(14) 0.36240(12) 0.38118(12) 0.0225(3) Uani 1 1 d . U . . .
C23 C 0.25459(14) 0.12749(13) 0.14192(12) 0.0254(3) Uani 1 1 d . U . . .
C24 C 0.09132(15) -0.00944(14) 0.13697(14) 0.0347(4) Uani 1 1 d . U . . .
H24A H 0.098743 -0.068109 0.067511 0.042 Uiso 1 1 calc R . . . .
H24B H 0.020992 0.021398 0.111946 0.042 Uiso 1 1 calc R . . . .
C25 C 0.06374(16) -0.05964(14) 0.21169(15) 0.0340(4) Uani 1 1 d . U . . .
H25 H 0.129791 -0.080622 0.252165 0.041 Uiso 1 1 calc R . . . .
C26 C -0.04756(17) -0.07638(15) 0.22445(15) 0.0387(4) Uani 1 1 d . U . . .
H26A H -0.115060 -0.056062 0.184847 0.046 Uiso 1 1 calc R . . . .
H26B H -0.060728 -0.108821 0.273298 0.046 Uiso 1 1 calc R . . . .
C27 C 0.40808(14) 0.21181(12) 0.40745(13) 0.0244(3) Uani 1 1 d . U . . .
C28A C 0.3071(3) 0.20029(18) 0.53579(19) 0.0393(5) Uani 0.931(4) 1 d D U P A 1
H28A H 0.386413 0.187854 0.575515 0.047 Uiso 0.931(4) 1 calc R . P A 1
H28B H 0.241511 0.126199 0.488027 0.047 Uiso 0.931(4) 1 calc R . P A 1
C29A C 0.2616(2) 0.27785(17) 0.62127(18) 0.0404(5) Uani 0.931(4) 1 d D U P A 1
H29A H 0.186226 0.297393 0.594392 0.049 Uiso 0.931(4) 1 calc R . P A 1
C30A C 0.3214(3) 0.3208(2) 0.7330(2) 0.0488(7) Uani 0.931(4) 1 d D U P A 1
H30A H 0.396939 0.302276 0.761583 0.059 Uiso 0.931(4) 1 calc R . P A 1
H30B H 0.289081 0.370320 0.785093 0.059 Uiso 0.931(4) 1 calc R . P A 1
C28B C 0.264(3) 0.212(3) 0.527(2) 0.0393(5) Uani 0.069(4) 1 d D U P A 2
H28C H 0.185354 0.237705 0.526518 0.047 Uiso 0.069(4) 1 calc R . P A 2
H28D H 0.240466 0.128860 0.494711 0.047 Uiso 0.069(4) 1 calc R . P A 2
C29B C 0.360(2) 0.267(2) 0.645(2) 0.0404(5) Uani 0.069(4) 1 d D U P A 2
H29B H 0.448934 0.287362 0.656997 0.049 Uiso 0.069(4) 1 calc R . P A 2
C30B C 0.322(5) 0.287(4) 0.734(3) 0.0488(7) Uani 0.069(4) 1 d D U P A 2
H30C H 0.232978 0.266293 0.721491 0.059 Uiso 0.069(4) 1 calc R . P A 2
H30D H 0.382507 0.321753 0.809839 0.059 Uiso 0.069(4) 1 calc R . P A 2
N1 N 1.04861(13) 0.63168(12) 1.41862(11) 0.0250(3) Uani 1 1 d . U . . .
H1A H 1.1196(19) 0.6893(17) 1.4473(17) 0.036(5) Uiso 1 1 d . . . . .
H1B H 1.0372(17) 0.5934(16) 1.4524(16) 0.026(5) Uiso 1 1 d . . . . .
N2 N 0.85118(11) 0.53821(10) 0.99054(10) 0.0214(3) Uani 1 1 d . U . . .
N3 N 0.60781(11) 0.41662(10) 0.49560(10) 0.0218(3) Uani 1 1 d . U . . .
N4 N 0.38179(14) 0.27321(14) 0.05951(12) 0.0321(3) Uani 1 1 d . U . . .
H4A H 0.317(2) 0.2189(17) 0.0134(18) 0.035(5) Uiso 1 1 d . . . . .
H4B H 0.428(2) 0.3141(19) 0.0374(19) 0.049(6) Uiso 1 1 d . . . . .
O1 O 0.88815(10) 0.43596(9) 1.39262(9) 0.0268(2) Uani 1 1 d . U . . .
O2 O 0.78909(10) 0.30018(8) 1.20927(9) 0.0243(2) Uani 1 1 d . U . . .
O3 O 0.61181(10) 0.35960(10) 1.01812(10) 0.0325(3) Uani 1 1 d . U . . .
O4 O 0.75977(10) 0.27292(9) 0.97094(9) 0.0280(2) Uani 1 1 d . U . . .
O5 O 0.20238(10) 0.09181(10) 0.03798(9) 0.0321(3) Uani 1 1 d . U . . .
O6 O 0.21058(10) 0.08056(9) 0.20228(9) 0.0289(2) Uani 1 1 d . U . . .
O7 O 0.45632(10) 0.13883(9) 0.41561(10) 0.0332(3) Uani 1 1 d . U . . .
O8 O 0.33173(11) 0.25249(9) 0.46281(10) 0.0302(3) Uani 1 1 d D U . . .
S1 S 1.00652(3) 0.65095(3) 1.22306(3) 0.02246(10) Uani 1 1 d . U . . .
S2 S 0.75025(3) 0.50755(3) 0.74681(3) 0.02110(10) Uani 1 1 d . U . . .
S3 S 0.54701(3) 0.40400(3) 0.27494(3) 0.02424(10) Uani 1 1 d . U . . .
C31 C 0.86815(18) 0.06634(16) 0.47521(18) 0.0435(4) Uani 1 1 d . U . . .
H31A H 0.902198 0.090096 0.425668 0.065 Uiso 1 1 calc GR . . . .
H31B H 0.874026 -0.010338 0.459783 0.065 Uiso 1 1 calc GR . . . .
H31C H 0.917884 0.118640 0.556202 0.065 Uiso 1 1 calc GR . . . .
C32 C 0.73185(18) 0.06731(16) 0.45084(19) 0.0422(4) Uani 1 1 d . U . . .
H32A H 0.680524 0.013307 0.369617 0.051 Uiso 1 1 calc R . . . .
H32B H 0.696968 0.044198 0.501169 0.051 Uiso 1 1 calc R . . . .
O9 O 0.72536(12) 0.17853(10) 0.47185(11) 0.0359(3) Uani 1 1 d . U . . .
H9 H 0.646(3) 0.178(2) 0.458(2) 0.066(7) Uiso 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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0387 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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
C2 C1 S1 111.60(10) . .
N1 C1 C2 128.47(14) . .
N1 C1 S1 119.93(12) . .
C1 C2 C3 112.11(13) . .
C1 C2 C5 120.49(13) . .
C3 C2 C5 127.15(13) . .
C2 C3 C9 124.15(13) . .
C4 C3 C2 114.08(13) . .
C4 C3 C9 121.54(13) . .
C3 C4 N2 124.69(13) . .
C3 C4 S1 110.81(11) . .
N2 C4 S1 124.50(11) . .
O1 C5 C2 124.22(14) . .
O1 C5 O2 122.88(13) . .
O2 C5 C2 112.87(12) . .
H6A C6 H6B 108.5 . .
C7 C6 H6A 110.3 . .
C7 C6 H6B 110.3 . .
O2 C6 H6A 110.3 . .
O2 C6 H6B 110.3 . .
O2 C6 C7 107.31(12) . .
C6 C7 H7 118.3 . .
C8 C7 C6 123.42(17) . .
C8 C7 H7 118.3 . .
C7 C8 H8A 120.0 . .
C7 C8 H8B 120.0 . .
H8A C8 H8B 120.0 . .
O3 C9 C3 123.55(14) . .
O3 C9 O4 124.73(14) . .
O4 C9 C3 111.73(12) . .
H10A C10 H10B 107.9 . .
C11 C10 H10A 109.2 . .
C11 C10 H10B 109.2 . .
O4 C10 H10A 109.2 . .
O4 C10 H10B 109.2 . .
O4 C10 C11 112.17(14) . .
C10 C11 H11 117.4 . .
C12 C11 C10 125.18(16) . .
C12 C11 H11 117.4 . .
C11 C12 H12A 120.0 . .
C11 C12 H12B 120.0 . .
H12A C12 H12B 120.0 . .
C14 C13 H13 119.4 . .
N2 C13 H13 119.4 . .
N2 C13 C14 121.26(13) . .
C13 C14 S2 120.77(11) . .
C15 C14 C13 127.47(13) . .
C15 C14 S2 111.74(11) . .
C14 C15 H15 123.6 . .
C14 C15 C16 112.80(13) . .
C16 C15 H15 123.6 . .
C15 C16 H16 123.8 . .
C17 C16 C15 112.46(13) . .
C17 C16 H16 123.8 . .
C16 C17 C18 128.05(13) . .
C16 C17 S2 111.81(11) . .
C18 C17 S2 120.14(11) . .
C17 C18 H18 119.9 . .
N3 C18 C17 120.28(14) . .
N3 C18 H18 119.9 . .
C20 C19 S3 112.29(11) . .
N4 C19 C20 127.30(14) . .
N4 C19 S3 120.37(13) . .
C19 C20 C21 111.67(13) . .
C19 C20 C23 121.62(13) . .
C21 C20 C23 126.64(14) . .
C20 C21 C27 125.75(13) . .
C22 C21 C20 113.80(14) . .
C22 C21 C27 120.21(13) . .
C21 C22 N3 123.31(14) . .
C21 C22 S3 111.22(11) . .
N3 C22 S3 125.46(11) . .
O5 C23 C20 124.77(15) . .
O5 C23 O6 122.38(14) . .
O6 C23 C20 112.84(12) . .
H24A C24 H24B 108.4 . .
C25 C24 H24A 110.0 . .
C25 C24 H24B 110.0 . .
O6 C24 H24A 110.0 . .
O6 C24 H24B 110.0 . .
O6 C24 C25 108.46(13) . .
C24 C25 H25 118.5 . .
C26 C25 C24 123.02(16) . .
C26 C25 H25 118.5 . .
C25 C26 H26A 120.0 . .
C25 C26 H26B 120.0 . .
H26A C26 H26B 120.0 . .
O7 C27 C21 122.83(14) . .
O7 C27 O8 124.23(15) . .
O8 C27 C21 112.93(12) . .
H28A C28A H28B 108.4 . .
C29A C28A H28A 110.1 . .
C29A C28A H28B 110.1 . .
O8 C28A H28A 110.1 . .
O8 C28A H28B 110.1 . .
O8 C28A C29A 107.93(15) . .
C28A C29A H29A 118.7 . .
C30A C29A C28A 122.6(2) . .
C30A C29A H29A 118.7 . .
C29A C30A H30A 120.0 . .
C29A C30A H30B 120.0 . .
H30A C30A H30B 120.0 . .
H28C C28B H28D 109.2 . .
C29B C28B H28C 111.3 . .
C29B C28B H28D 111.3 . .
C29B C28B O8 102.4(17) . .
O8 C28B H28C 111.3 . .
O8 C28B H28D 111.3 . .
C28B C29B H29B 120.5 . .
C30B C29B C28B 119(3) . .
C30B C29B H29B 120.5 . .
C29B C30B H30C 120.0 . .
C29B C30B H30D 120.0 . .
H30C C30B H30D 120.0 . .
C1 N1 H1A 119.0(13) . .
C1 N1 H1B 116.0(13) . .
H1A N1 H1B 121.7(18) . .
C13 N2 C4 120.84(13) . .
C18 N3 C22 121.40(13) . .
C19 N4 H4A 116.0(13) . .
C19 N4 H4B 120.7(14) . .
H4A N4 H4B 123(2) . .
C5 O2 C6 114.66(11) . .
C9 O4 C10 116.25(12) . .
C23 O6 C24 115.28(12) . .
C27 O8 C28A 114.19(13) . .
C27 O8 C28B 132.3(15) . .
C1 S1 C4 91.40(7) . .
C14 S2 C17 91.19(7) . .
C19 S3 C22 91.01(7) . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
C31 C32 H32A 110.0 . .
C31 C32 H32B 110.0 . .
H32A C32 H32B 108.4 . .
O9 C32 C31 108.52(15) . .
O9 C32 H32A 110.0 . .
O9 C32 H32B 110.0 . .
C32 O9 H9 107.6(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.394(2) .
C1 N1 1.3427(19) .
C1 S1 1.7404(14) .
C2 C3 1.433(2) .
C2 C5 1.451(2) .
C3 C4 1.362(2) .
C3 C9 1.496(2) .
C4 N2 1.3792(18) .
C4 S1 1.7718(14) .
C5 O1 1.2204(18) .
C5 O2 1.3464(18) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 C7 1.480(2) .
C6 O2 1.4541(17) .
C7 H7 0.9500 .
C7 C8 1.306(3) .
C8 H8A 0.9500 .
C8 H8B 0.9500 .
C9 O3 1.2016(18) .
C9 O4 1.3399(18) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.480(3) .
C10 O4 1.4513(19) .
C11 H11 0.9500 .
C11 C12 1.301(3) .
C12 H12A 0.9500 .
C12 H12B 0.9500 .
C13 H13 0.9500 .
C13 C14 1.443(2) .
C13 N2 1.289(2) .
C14 C15 1.375(2) .
C14 S2 1.7263(14) .
C15 H15 0.9500 .
C15 C16 1.408(2) .
C16 H16 0.9500 .
C16 C17 1.377(2) .
C17 C18 1.439(2) .
C17 S2 1.7266(14) .
C18 H18 0.9500 .
C18 N3 1.2872(19) .
C19 C20 1.391(2) .
C19 N4 1.348(2) .
C19 S3 1.7354(15) .
C20 C21 1.437(2) .
C20 C23 1.448(2) .
C21 C22 1.361(2) .
C21 C27 1.490(2) .
C22 N3 1.3769(18) .
C22 S3 1.7697(15) .
C23 O5 1.2241(18) .
C23 O6 1.3516(19) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24 C25 1.483(2) .
C24 O6 1.4530(18) .
C25 H25 0.9500 .
C25 C26 1.311(3) .
C26 H26A 0.9500 .
C26 H26B 0.9500 .
C27 O7 1.2133(18) .
C27 O8 1.3214(19) .
C28A H28A 0.9900 .
C28A H28B 0.9900 .
C28A C29A 1.479(3) .
C28A O8 1.471(2) .
C29A H29A 0.9500 .
C29A C30A 1.315(3) .
C30A H30A 0.9500 .
C30A H30B 0.9500 .
C28B H28C 0.9900 .
C28B H28D 0.9900 .
C28B C29B 1.485(19) .
C28B O8 1.493(18) .
C29B H29B 0.9500 .
C29B C30B 1.318(19) .
C30B H30C 0.9500 .
C30B H30D 0.9500 .
N1 H1A 0.90(2) .
N1 H1B 0.83(2) .
N4 H4A 0.84(2) .
N4 H4B 0.89(2) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C31 C32 1.490(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 O9 1.419(2) .
O9 H9 0.86(3) .
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
_geom_hbond_publ_flag
N1 H1A O9 0.90(2) 1.99(2) 2.8866(19) 173.4(18) 2_767 yes
N1 H1B O1 0.83(2) 2.201(18) 2.7986(18) 129.3(16) . yes
N1 H1B O1 0.83(2) 2.25(2) 2.9778(17) 147.4(16) 2_768 yes
N4 H4A O5 0.84(2) 2.17(2) 2.791(2) 130.9(17) . yes
N4 H4B O3 0.89(2) 2.18(2) 2.9621(19) 146.1(19) 1_554 yes
O9 H9 O7 0.86(3) 2.00(3) 2.8436(17) 167(2) . yes
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
C1 C2 C3 C4 -0.30(18) . . . .
C1 C2 C3 C9 -174.83(13) . . . .
C1 C2 C5 O1 16.3(2) . . . .
C1 C2 C5 O2 -161.67(13) . . . .
C2 C1 S1 C4 0.38(11) . . . .
C2 C3 C4 N2 -178.89(13) . . . .
C2 C3 C4 S1 0.58(16) . . . .
C2 C3 C9 O3 83.27(19) . . . .
C2 C3 C9 O4 -96.27(16) . . . .
C2 C5 O2 C6 177.46(12) . . . .
C3 C2 C5 O1 -170.00(14) . . . .
C3 C2 C5 O2 12.1(2) . . . .
C3 C4 N2 C13 -177.71(14) . . . .
C3 C4 S1 C1 -0.55(11) . . . .
C3 C9 O4 C10 174.80(12) . . . .
C4 C3 C9 O3 -90.86(19) . . . .
C4 C3 C9 O4 89.60(16) . . . .
C5 C2 C3 C4 -174.47(13) . . . .
C5 C2 C3 C9 11.0(2) . . . .
C7 C6 O2 C5 -169.36(13) . . . .
C9 C3 C4 N2 -4.2(2) . . . .
C9 C3 C4 S1 175.27(11) . . . .
C11 C10 O4 C9 100.77(16) . . . .
C13 C14 C15 C16 177.66(14) . . . .
C13 C14 S2 C17 -177.74(12) . . . .
C14 C13 N2 C4 179.76(12) . . . .
C14 C15 C16 C17 0.03(18) . . . .
C15 C14 S2 C17 0.39(11) . . . .
C15 C16 C17 C18 -179.57(13) . . . .
C15 C16 C17 S2 0.27(16) . . . .
C16 C17 C18 N3 -179.85(14) . . . .
C16 C17 S2 C14 -0.38(11) . . . .
C17 C18 N3 C22 179.34(12) . . . .
C18 C17 S2 C14 179.48(12) . . . .
C19 C20 C21 C22 0.47(18) . . . .
C19 C20 C21 C27 -173.75(13) . . . .
C19 C20 C23 O5 4.4(2) . . . .
C19 C20 C23 O6 -174.73(13) . . . .
C20 C19 S3 C22 1.22(12) . . . .
C20 C21 C22 N3 -178.54(13) . . . .
C20 C21 C22 S3 0.45(16) . . . .
C20 C21 C27 O7 83.80(19) . . . .
C20 C21 C27 O8 -97.65(16) . . . .
C20 C23 O6 C24 174.54(13) . . . .
C21 C20 C23 O5 -179.00(14) . . . .
C21 C20 C23 O6 1.8(2) . . . .
C21 C22 N3 C18 -177.92(14) . . . .
C21 C22 S3 C19 -0.94(11) . . . .
C21 C27 O8 C28A -179.44(14) . . . .
C21 C27 O8 C28B 168.0(14) . . . .
C22 C21 C27 O7 -90.08(18) . . . .
C22 C21 C27 O8 88.48(16) . . . .
C23 C20 C21 C22 -176.38(14) . . . .
C23 C20 C21 C27 9.4(2) . . . .
C25 C24 O6 C23 174.06(13) . . . .
C27 C21 C22 N3 -4.0(2) . . . .
C27 C21 C22 S3 175.02(10) . . . .
C29A C28A O8 C27 160.24(16) . . . .
C29B C28B O8 C27 88(2) . . . .
N1 C1 C2 C3 -179.96(14) . . . .
N1 C1 C2 C5 -5.4(2) . . . .
N1 C1 S1 C4 -179.77(12) . . . .
N2 C4 S1 C1 178.92(13) . . . .
N2 C13 C14 C15 -177.21(14) . . . .
N2 C13 C14 S2 0.6(2) . . . .
N3 C22 S3 C19 178.02(13) . . . .
N4 C19 C20 C21 -178.95(15) . . . .
N4 C19 C20 C23 -1.9(2) . . . .
N4 C19 S3 C22 179.16(13) . . . .
O1 C5 O2 C6 -0.5(2) . . . .
O2 C6 C7 C8 -126.53(18) . . . .
O3 C9 O4 C10 -4.7(2) . . . .
O4 C10 C11 C12 -13.8(3) . . . .
O5 C23 O6 C24 -4.7(2) . . . .
O6 C24 C25 C26 130.91(17) . . . .
O7 C27 O8 C28A -0.9(2) . . . .
O7 C27 O8 C28B -13.5(14) . . . .
O8 C28A C29A C30A -120.7(2) . . . .
O8 C28B C29B C30B 155(3) . . . .
S1 C1 C2 C3 -0.13(16) . . . .
S1 C1 C2 C5 174.48(11) . . . .
S1 C4 N2 C13 2.9(2) . . . .
S2 C14 C15 C16 -0.31(16) . . . .
S2 C17 C18 N3 0.32(19) . . . .
S3 C19 C20 C21 -1.19(16) . . . .
S3 C19 C20 C23 175.84(11) . . . .
S3 C22 N3 C18 3.2(2) . . . .

_cod_database_fobs_code 1572854
