#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/45/7234588.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_7234588
loop_
_publ_author_name
'Ken-ichi Sakai'
'Saki Tsuchiya'
'Takemitsu Kikuchi'
'Tomoyuki Akutagawa'
_publ_section_title
;
 An ESIPT fluorophore with a switchable intramolecular hydrogen bond for
 applications in solid-state fluorochromism and white light generation
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2011
_journal_page_last               2016
_journal_paper_doi               10.1039/C5TC04290A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C39 H33 N3 O4 S'
_chemical_formula_sum            'C39 H33 N3 O4 S'
_chemical_formula_weight         639.77
_chemical_name_systematic        BTImP
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.6219(15)
_cell_angle_beta                 90.1616(17)
_cell_angle_gamma                109.2305(14)
_cell_formula_units_Z            2
_cell_length_a                   9.8090(3)
_cell_length_b                   12.1454(3)
_cell_length_c                   15.3153(4)
_cell_measurement_reflns_used    5310
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      3.11
_cell_volume                     1597.74(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-ORIENT (Gould, et al., 1999)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18296
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        68.240
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.111
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orange
_exptl_crystal_F_000             672.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     429
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0673P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                3583
_reflns_number_total             5737
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            J-Mater-Chem-C-2016-4-2011.cif
_cod_data_source_block           cryst11
_cod_original_cell_volume        1597.74(7)
_cod_database_code               7234588
loop_
_symmetry_equiv_pos_site_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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.12349(8) 0.98747(6) 0.40511(5) 0.0442(2) Uani 1 2 d . . .
O1 O 1.1879(2) 0.98715(18) -0.01267(13) 0.0513(5) Uani 1 2 d . . .
O2 O 0.9766(2) 0.78427(19) 0.25125(13) 0.0433(5) Uani 1 2 d . . .
O3 O 1.1812(2) 0.88218(18) 0.57181(14) 0.0557(6) Uani 1 2 d . . .
O4 O 1.1206(3) 0.62451(19) 0.46745(15) 0.0681(7) Uani 1 2 d . . .
N1 N 1.2739(3) 1.1472(2) 0.33401(15) 0.0416(6) Uani 1 2 d . . .
N2 N 0.8377(3) 0.5725(2) 0.12245(15) 0.0399(6) Uani 1 2 d . . .
N3 N 0.7937(2) 0.5462(2) -0.02659(15) 0.0384(6) Uani 1 2 d . . .
C1 C 0.8704(3) 0.6276(3) 0.06027(18) 0.0379(7) Uani 1 2 d . . .
C2 C 0.9749(3) 0.7570(3) 0.08657(18) 0.0384(7) Uani 1 2 d . . .
C3 C 1.0309(3) 0.8084(3) 0.02017(19) 0.0417(7) Uani 1 2 d . . .
C4 C 1.1299(3) 0.9299(3) 0.04797(19) 0.0416(7) Uani 1 2 d . . .
C5 C 1.1745(3) 1.0018(3) 0.14327(19) 0.0415(7) Uani 1 2 d . . .
C6 C 1.1224(3) 0.9534(3) 0.21121(18) 0.0378(7) Uani 1 2 d . . .
C7 C 1.0230(3) 0.8298(3) 0.18333(19) 0.0382(7) Uani 1 2 d . . .
C8 C 1.1779(3) 1.0337(3) 0.31058(19) 0.0395(7) Uani 1 2 d . . .
C9 C 1.3104(3) 1.2046(3) 0.43050(19) 0.0432(7) Uani 1 2 d . . .
C10 C 1.4114(3) 1.3264(3) 0.4784(2) 0.0488(8) Uani 1 2 d . . .
C11 C 1.4356(3) 1.3713(3) 0.5747(2) 0.0524(8) Uani 1 2 d . . .
C12 C 1.3637(3) 1.2995(3) 0.6258(2) 0.0510(8) Uani 1 2 d . . .
C13 C 1.2650(3) 1.1794(3) 0.58012(19) 0.0470(8) Uani 1 2 d . . .
C14 C 1.2391(3) 1.1333(3) 0.48231(19) 0.0424(7) Uani 1 2 d . . .
C15 C 0.7081(3) 0.4349(3) -0.01686(19) 0.0377(7) Uani 1 2 d . . .
C16 C 0.7377(3) 0.4525(3) 0.07623(19) 0.0395(7) Uani 1 2 d . . .
C17 C 0.6842(3) 0.3675(2) 0.1273(2) 0.0383(7) Uani 1 2 d . . .
C18 C 0.7209(3) 0.4136(3) 0.22457(19) 0.0429(7) Uani 1 2 d . . .
C19 C 0.6730(3) 0.3351(3) 0.2746(2) 0.0480(8) Uani 1 2 d . . .
C20 C 0.5884(3) 0.2101(3) 0.2283(2) 0.0503(8) Uani 1 2 d . . .
C21 C 0.5519(3) 0.1636(3) 0.1321(2) 0.0482(8) Uani 1 2 d . . .
C22 C 0.5991(3) 0.2402(3) 0.0816(2) 0.0451(7) Uani 1 2 d . . .
C23 C 0.6097(3) 0.3273(2) -0.09727(18) 0.0384(7) Uani 1 2 d . . .
C24 C 0.4634(3) 0.3074(3) -0.10913(18) 0.0423(7) Uani 1 2 d . . .
C25 C 0.3693(4) 0.2022(3) -0.1810(2) 0.0492(8) Uani 1 2 d . . .
C26 C 0.4219(4) 0.1171(3) -0.2420(2) 0.0485(8) Uani 1 2 d . . .
C27 C 0.5682(4) 0.1386(3) -0.2325(2) 0.0697(11) Uani 1 2 d . . .
C28 C 0.6616(4) 0.2429(3) -0.1603(2) 0.0681(11) Uani 1 2 d . . .
C29 C 0.7920(3) 0.5675(3) -0.11343(18) 0.0406(7) Uani 1 2 d . . .
C30 C 0.8870(3) 0.5375(3) -0.17548(19) 0.0465(8) Uani 1 2 d . . .
C31 C 0.8877(3) 0.5625(3) -0.2567(2) 0.0507(8) Uani 1 2 d . . .
C32 C 0.7935(3) 0.6166(3) -0.2757(2) 0.0494(8) Uani 1 2 d . . .
C33 C 0.6970(3) 0.6444(3) -0.2138(2) 0.0457(7) Uani 1 2 d . . .
C34 C 0.6965(3) 0.6211(3) -0.13173(19) 0.0425(7) Uani 1 2 d . . .
C35 C 1.1368(3) 0.9179(3) -0.11043(18) 0.0505(8) Uani 1 2 d . . .
C36 C 1.0803(4) 0.7870(3) 0.5975(2) 0.0532(8) Uani 1 2 d . . .
C37 C 1.0129(4) 0.6687(3) 0.5128(2) 0.0630(10) Uani 1 2 d . . .
C38 C 1.2189(4) 0.7191(3) 0.4395(2) 0.0617(9) Uani 1 2 d . . .
C39 C 1.2886(4) 0.8383(3) 0.5242(2) 0.0606(9) Uani 1 2 d . . .
H3 H 1.00107 0.76031 -0.04362 0.0501 Uiso 1 2 calc R . .
H5 H 1.24025 1.0838 0.16183 0.0498 Uiso 1 2 calc R . .
H10 H 1.46072 1.37536 0.44551 0.0586 Uiso 1 2 calc R . .
H11 H 1.50188 1.45204 0.60704 0.0629 Uiso 1 2 calc R . .
H12 H 1.3825 1.3329 0.69119 0.0612 Uiso 1 2 calc R . .
H13 H 1.21723 1.13074 0.61364 0.0564 Uiso 1 2 calc R . .
H18 H 0.77794 0.49762 0.25646 0.0515 Uiso 1 2 calc R . .
H19 H 0.69817 0.36701 0.33952 0.0576 Uiso 1 2 calc R . .
H20 H 0.55631 0.15776 0.2618 0.0604 Uiso 1 2 calc R . .
H21 H 0.49471 0.07942 0.10077 0.0578 Uiso 1 2 calc R . .
H22 H 0.57405 0.20703 0.01663 0.0541 Uiso 1 2 calc R . .
H24 H 0.42709 0.3652 -0.06848 0.0507 Uiso 1 2 calc R . .
H25 H 0.27035 0.18927 -0.18782 0.0590 Uiso 1 2 calc R . .
H26 H 0.35879 0.04546 -0.28942 0.0582 Uiso 1 2 calc R . .
H27 H 0.60495 0.08271 -0.27489 0.0836 Uiso 1 2 calc R . .
H28 H 0.7607 0.25608 -0.15426 0.0817 Uiso 1 2 calc R . .
H30 H 0.9502 0.50066 -0.16285 0.0558 Uiso 1 2 calc R . .
H31 H 0.95204 0.54274 -0.29885 0.0609 Uiso 1 2 calc R . .
H32 H 0.7952 0.6343 -0.33016 0.0593 Uiso 1 2 calc R . .
H33 H 0.63192 0.6791 -0.22729 0.0549 Uiso 1 2 calc R . .
H34 H 0.6326 0.64115 -0.08935 0.0510 Uiso 1 2 calc R . .
H35A H 1.03306 0.89575 -0.12087 0.0606 Uiso 1 2 calc R . .
H35B H 1.16041 0.84285 -0.13066 0.0606 Uiso 1 2 calc R . .
H35C H 1.18246 0.96853 -0.14559 0.0606 Uiso 1 2 calc R . .
H36A H 1.00457 0.81643 0.62636 0.0639 Uiso 1 2 calc R . .
H36B H 1.13036 0.77 0.64319 0.0639 Uiso 1 2 calc R . .
H37A H 0.9465 0.60471 0.53186 0.0756 Uiso 1 2 calc R . .
H37B H 0.95728 0.68447 0.46907 0.0756 Uiso 1 2 calc R . .
H38A H 1.1662 0.73562 0.39468 0.0740 Uiso 1 2 calc R . .
H38B H 1.29364 0.68962 0.40905 0.0740 Uiso 1 2 calc R . .
H39A H 1.34651 0.82282 0.5669 0.0728 Uiso 1 2 calc R . .
H39B H 1.35313 0.90234 0.50437 0.0728 Uiso 1 2 calc R . .
H40 H 0.920(5) 0.693(4) 0.218(3) 0.138(17) Uiso 1 2 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C8 S1 C14 89.26(13) yes . . .
C4 O1 C35 117.0(2) yes . . .
C36 O3 C39 110.5(3) yes . . .
C37 O4 C38 109.4(3) yes . . .
C8 N1 C9 110.8(3) yes . . .
C1 N2 C16 108.0(2) yes . . .
C1 N3 C15 107.5(2) yes . . .
C1 N3 C29 128.7(2) yes . . .
C15 N3 C29 123.79(19) yes . . .
N2 C1 N3 109.7(2) yes . . .
N2 C1 C2 122.0(2) yes . . .
N3 C1 C2 128.3(3) yes . . .
C1 C2 C3 122.8(2) yes . . .
C1 C2 C7 118.0(3) yes . . .
C3 C2 C7 119.2(2) yes . . .
C2 C3 C4 120.9(2) yes . . .
O1 C4 C3 124.3(2) yes . . .
O1 C4 C5 116.1(2) yes . . .
C3 C4 C5 119.6(3) yes . . .
C4 C5 C6 121.1(2) yes . . .
C5 C6 C7 119.5(2) yes . . .
C5 C6 C8 118.0(2) yes . . .
C7 C6 C8 122.4(3) yes . . .
O2 C7 C2 122.2(2) yes . . .
O2 C7 C6 118.1(2) yes . . .
C2 C7 C6 119.7(3) yes . . .
S1 C8 N1 115.18(19) yes . . .
S1 C8 C6 123.9(2) yes . . .
N1 C8 C6 120.9(3) yes . . .
N1 C9 C10 125.1(3) yes . . .
N1 C9 C14 115.8(2) yes . . .
C10 C9 C14 119.2(3) yes . . .
C9 C10 C11 118.5(3) yes . . .
C10 C11 C12 121.9(2) yes . . .
C11 C12 C13 120.6(3) yes . . .
C12 C13 C14 117.9(3) yes . . .
S1 C14 C9 109.03(19) yes . . .
S1 C14 C13 129.0(2) yes . . .
C9 C14 C13 122.0(2) yes . . .
N3 C15 C16 106.3(2) yes . . .
N3 C15 C23 121.6(3) yes . . .
C16 C15 C23 132.1(3) yes . . .
N2 C16 C15 108.5(3) yes . . .
N2 C16 C17 120.2(2) yes . . .
C15 C16 C17 131.2(2) yes . . .
C16 C17 C18 119.4(2) yes . . .
C16 C17 C22 122.5(3) yes . . .
C18 C17 C22 118.0(3) yes . . .
C17 C18 C19 120.7(2) yes . . .
C18 C19 C20 120.4(3) yes . . .
C19 C20 C21 119.4(3) yes . . .
C20 C21 C22 120.8(2) yes . . .
C17 C22 C21 120.7(3) yes . . .
C15 C23 C24 120.6(3) yes . . .
C15 C23 C28 120.8(3) yes . . .
C24 C23 C28 118.5(2) yes . . .
C23 C24 C25 120.8(3) yes . . .
C24 C25 C26 120.1(3) yes . . .
C25 C26 C27 119.4(2) yes . . .
C26 C27 C28 120.5(3) yes . . .
C23 C28 C27 120.7(3) yes . . .
N3 C29 C30 120.0(3) yes . . .
N3 C29 C34 119.0(3) yes . . .
C30 C29 C34 120.9(3) yes . . .
C29 C30 C31 119.4(3) yes . . .
C30 C31 C32 120.3(3) yes . . .
C31 C32 C33 119.8(3) yes . . .
C32 C33 C34 120.3(3) yes . . .
C29 C34 C33 119.2(3) yes . . .
O3 C36 C37 110.7(3) yes . . .
O4 C37 C36 111.1(3) yes . . .
O4 C38 C39 110.0(3) yes . . .
O3 C39 C38 111.0(3) yes . . .
C7 O2 H40 106(3) no . . .
C2 C3 H3 119.552 no . . .
C4 C3 H3 119.541 no . . .
C4 C5 H5 119.456 no . . .
C6 C5 H5 119.454 no . . .
C9 C10 H10 120.755 no . . .
C11 C10 H10 120.760 no . . .
C10 C11 H11 119.054 no . . .
C12 C11 H11 119.059 no . . .
C11 C12 H12 119.720 no . . .
C13 C12 H12 119.713 no . . .
C12 C13 H13 121.047 no . . .
C14 C13 H13 121.049 no . . .
C17 C18 H18 119.667 no . . .
C19 C18 H18 119.661 no . . .
C18 C19 H19 119.807 no . . .
C20 C19 H19 119.802 no . . .
C19 C20 H20 120.312 no . . .
C21 C20 H20 120.304 no . . .
C20 C21 H21 119.579 no . . .
C22 C21 H21 119.590 no . . .
C17 C22 H22 119.652 no . . .
C21 C22 H22 119.649 no . . .
C23 C24 H24 119.621 no . . .
C25 C24 H24 119.620 no . . .
C24 C25 H25 119.953 no . . .
C26 C25 H25 119.946 no . . .
C25 C26 H26 120.322 no . . .
C27 C26 H26 120.315 no . . .
C26 C27 H27 119.767 no . . .
C28 C27 H27 119.777 no . . .
C23 C28 H28 119.640 no . . .
C27 C28 H28 119.644 no . . .
C29 C30 H30 120.294 no . . .
C31 C30 H30 120.293 no . . .
C30 C31 H31 119.821 no . . .
C32 C31 H31 119.832 no . . .
C31 C32 H32 120.102 no . . .
C33 C32 H32 120.109 no . . .
C32 C33 H33 119.839 no . . .
C34 C33 H33 119.850 no . . .
C29 C34 H34 120.402 no . . .
C33 C34 H34 120.406 no . . .
O1 C35 H35A 109.462 no . . .
O1 C35 H35B 109.464 no . . .
O1 C35 H35C 109.474 no . . .
H35A C35 H35B 109.473 no . . .
H35A C35 H35C 109.477 no . . .
H35B C35 H35C 109.477 no . . .
O3 C36 H36A 109.512 no . . .
O3 C36 H36B 109.520 no . . .
C37 C36 H36A 109.511 no . . .
C37 C36 H36B 109.513 no . . .
H36A C36 H36B 108.078 no . . .
O4 C37 H37A 109.410 no . . .
O4 C37 H37B 109.414 no . . .
C36 C37 H37A 109.415 no . . .
C36 C37 H37B 109.410 no . . .
H37A C37 H37B 108.023 no . . .
O4 C38 H38A 109.658 no . . .
O4 C38 H38B 109.649 no . . .
C39 C38 H38A 109.650 no . . .
C39 C38 H38B 109.650 no . . .
H38A C38 H38B 108.164 no . . .
O3 C39 H39A 109.452 no . . .
O3 C39 H39B 109.446 no . . .
C38 C39 H39A 109.445 no . . .
C38 C39 H39B 109.443 no . . .
H39A C39 H39B 108.038 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C8 1.754(3) yes . .
S1 C14 1.736(2) yes . .
O1 C4 1.367(4) yes . .
O1 C35 1.425(3) yes . .
O2 C7 1.356(4) yes . .
O3 C36 1.428(4) yes . .
O3 C39 1.424(5) yes . .
O4 C37 1.415(5) yes . .
O4 C38 1.433(4) yes . .
N1 C8 1.307(3) yes . .
N1 C9 1.380(3) yes . .
N2 C1 1.329(4) yes . .
N2 C16 1.384(3) yes . .
N3 C1 1.375(3) yes . .
N3 C15 1.396(4) yes . .
N3 C29 1.443(4) yes . .
C1 C2 1.474(4) yes . .
C2 C3 1.396(4) yes . .
C2 C7 1.414(3) yes . .
C3 C4 1.383(4) yes . .
C4 C5 1.390(4) yes . .
C5 C6 1.388(4) yes . .
C6 C7 1.402(3) yes . .
C6 C8 1.471(3) yes . .
C9 C10 1.405(3) yes . .
C9 C14 1.399(4) yes . .
C10 C11 1.369(4) yes . .
C11 C12 1.396(5) yes . .
C12 C13 1.379(3) yes . .
C13 C14 1.391(4) yes . .
C15 C16 1.380(4) yes . .
C15 C23 1.478(3) yes . .
C16 C17 1.471(5) yes . .
C17 C18 1.393(4) yes . .
C17 C22 1.400(3) yes . .
C18 C19 1.392(5) yes . .
C19 C20 1.380(4) yes . .
C20 C21 1.377(4) yes . .
C21 C22 1.380(5) yes . .
C23 C24 1.375(4) yes . .
C23 C28 1.375(5) yes . .
C24 C25 1.387(3) yes . .
C25 C26 1.372(5) yes . .
C26 C27 1.369(5) yes . .
C27 C28 1.382(4) yes . .
C29 C30 1.374(4) yes . .
C29 C34 1.382(5) yes . .
C30 C31 1.380(5) yes . .
C31 C32 1.380(6) yes . .
C32 C33 1.379(5) yes . .
C33 C34 1.382(5) yes . .
C36 C37 1.497(4) yes . .
C38 C39 1.505(4) yes . .
O2 H40 0.99(4) no . .
C3 H3 0.930 no . .
C5 H5 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C30 H30 0.930 no . .
C31 H31 0.930 no . .
C32 H32 0.930 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C35 H35A 0.960 no . .
C35 H35B 0.960 no . .
C35 H35C 0.960 no . .
C36 H36A 0.970 no . .
C36 H36B 0.970 no . .
C37 H37A 0.970 no . .
C37 H37B 0.970 no . .
C38 H38A 0.970 no . .
C38 H38B 0.970 no . .
C39 H39A 0.970 no . .
C39 H39B 0.970 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 O2 2.6948(17) no . .
S1 C7 3.214(3) no . .
O2 N2 2.543(2) no . .
O2 C1 2.832(3) no . .
O2 C8 2.831(3) no . .
O3 O4 2.819(3) no . .
N1 C5 2.796(3) no . .
N2 C7 2.853(3) no . .
N2 C18 2.857(4) no . .
N3 C3 3.094(3) no . .
N3 C24 3.422(3) no . .
N3 C28 3.312(3) no . .
C1 C17 3.586(4) no . .
C1 C30 3.405(4) no . .
C1 C34 3.359(5) no . .
C2 C5 2.787(4) no . .
C2 C29 3.191(3) no . .
C3 C6 2.790(3) no . .
C3 C29 3.078(3) no . .
C3 C30 3.431(3) no . .
C3 C34 3.558(4) no . .
C3 C35 2.797(5) no . .
C4 C7 2.797(5) no . .
C8 C10 3.558(3) no . .
C9 C12 2.777(4) no . .
C10 C13 2.821(5) no . .
C11 C14 2.740(3) no . .
C15 C22 3.141(5) no . .
C15 C30 3.354(4) no . .
C15 C34 3.345(5) no . .
C16 C24 3.423(4) no . .
C16 C28 3.521(4) no . .
C17 C20 2.800(5) no . .
C17 C23 3.341(4) no . .
C18 C21 2.759(3) no . .
C19 C22 2.761(4) no . .
C22 C23 3.256(5) no . .
C23 C26 2.778(3) no . .
C23 C29 2.974(4) no . .
C23 C30 3.599(4) no . .
C24 C27 2.739(5) no . .
C25 C28 2.742(5) no . .
C28 C29 3.518(4) no . .
C29 C32 2.752(5) no . .
C30 C33 2.762(5) no . .
C31 C34 2.762(4) no . .
C36 C38 2.781(5) no . .
C37 C39 2.768(4) no . .
S1 O3 3.353(3) no . .
O2 C13 3.521(4) no . 2_776
O3 S1 3.353(3) no . .
O3 C13 3.383(4) no . .
O3 C26 3.412(3) no . 1_666
O4 C31 3.208(3) no . 2_765
O4 C37 3.489(4) no . 2_766
N1 C20 3.474(4) no . 1_665
N1 C32 3.538(5) no . 2_775
N1 C33 3.562(5) no . 2_775
N2 C30 3.586(5) no . 2_765
C5 C35 3.581(5) no . 2_775
C6 C28 3.578(5) no . 2_765
C7 C28 3.472(5) no . 2_765
C12 C25 3.558(5) no . 1_666
C13 O2 3.521(4) no . 2_776
C13 O3 3.383(4) no . .
C13 C26 3.544(5) no . 1_666
C20 N1 3.474(4) no . 1_445
C21 C35 3.490(5) no . 2_765
C25 C12 3.558(5) no . 1_444
C26 O3 3.412(3) no . 1_444
C26 C13 3.544(5) no . 1_444
C28 C6 3.578(5) no . 2_765
C28 C7 3.472(5) no . 2_765
C30 N2 3.586(5) no . 2_765
C31 O4 3.208(3) no . 2_765
C31 C38 3.393(4) no . 2_765
C32 N1 3.538(5) no . 2_775
C33 N1 3.562(5) no . 2_775
C35 C5 3.581(5) no . 2_775
C35 C21 3.490(5) no . 2_765
C37 O4 3.489(4) no . 2_766
C38 C31 3.393(4) no . 2_765
S1 H13 3.0146 no . .
O1 H3 2.6312 no . .
O1 H5 2.4838 no . .
O2 H18 3.4134 no . .
O3 H37A 3.2342 no . .
O3 H37B 2.6289 no . .
O3 H38A 2.6407 no . .
O3 H38B 3.2416 no . .
O4 H36A 3.2281 no . .
O4 H36B 2.6293 no . .
O4 H39A 2.6290 no . .
O4 H39B 3.2383 no . .
N1 H5 2.4603 no . .
N1 H10 2.6942 no . .
N2 H18 2.5205 no . .
N2 H40 1.62(4) no . .
N3 H3 2.8224 no . .
N3 H24 3.4585 no . .
N3 H28 3.2763 no . .
N3 H30 2.6041 no . .
N3 H34 2.5933 no . .
N3 H40 3.54(4) no . .
C1 H3 2.6890 no . .
C1 H30 3.4299 no . .
C1 H34 3.3483 no . .
C1 H40 2.25(5) no . .
C2 H40 2.39(5) no . .
C3 H5 3.2329 no . .
C3 H35A 2.7188 no . .
C3 H35B 2.7338 no . .
C4 H35A 2.5948 no . .
C4 H35B 2.6205 no . .
C4 H35C 3.1786 no . .
C5 H3 3.2345 no . .
C6 H40 3.16(5) no . .
C7 H3 3.2633 no . .
C7 H5 3.2487 no . .
C8 H5 2.5832 no . .
C9 H11 3.2248 no . .
C9 H13 3.2792 no . .
C10 H12 3.2468 no . .
C11 H13 3.2548 no . .
C12 H10 3.2571 no . .
C13 H11 3.2402 no . .
C14 H10 3.2635 no . .
C14 H12 3.2179 no . .
C15 H22 2.8738 no . .
C15 H24 2.6303 no . .
C15 H28 2.6338 no . .
C15 H30 3.3637 no . .
C15 H34 3.3514 no . .
C16 H18 2.6192 no . .
C16 H22 2.6866 no . .
C16 H24 3.3909 no . .
C16 H28 3.5537 no . .
C16 H40 2.92(4) no . .
C17 H19 3.2554 no . .
C17 H21 3.2517 no . .
C18 H20 3.2454 no . .
C18 H22 3.2366 no . .
C18 H40 3.36(5) no . .
C19 H21 3.2184 no . .
C20 H18 3.2398 no . .
C20 H22 3.2312 no . .
C21 H19 3.2193 no . .
C22 H18 3.2379 no . .
C22 H20 3.2356 no . .
C23 H22 2.5998 no . .
C23 H25 3.2365 no . .
C23 H27 3.2312 no . .
C24 H22 2.9813 no . .
C24 H26 3.2317 no . .
C24 H28 3.2059 no . .
C25 H27 3.2056 no . .
C26 H24 3.2255 no . .
C26 H28 3.2220 no . .
C27 H25 3.2064 no . .
C28 H22 2.9778 no . .
C28 H24 3.2058 no . .
C28 H26 3.2278 no . .
C28 H30 3.4737 no . .
C29 H3 2.4274 no . .
C29 H28 3.5155 no . .
C29 H31 3.2175 no . .
C29 H33 3.2244 no . .
C30 H3 2.6071 no . .
C30 H28 3.3641 no . .
C30 H32 3.2330 no . .
C30 H34 3.2357 no . .
C31 H3 3.2181 no . .
C31 H33 3.2254 no . .
C31 H35B 3.4375 no . .
C32 H30 3.2341 no . .
C32 H34 3.2350 no . .
C32 H35A 3.4199 no . .
C33 H3 3.5038 no . .
C33 H31 3.2252 no . .
C33 H35A 3.5347 no . .
C34 H3 2.9408 no . .
C34 H30 3.2361 no . .
C34 H32 3.2337 no . .
C35 H3 2.4884 no . .
C36 H38A 3.1209 no . .
C36 H39A 2.5746 no . .
C36 H39B 3.1804 no . .
C37 H38A 2.5378 no . .
C37 H38B 3.1654 no . .
C37 H39A 3.1232 no . .
C38 H36B 3.1432 no . .
C38 H37A 3.1672 no . .
C38 H37B 2.5290 no . .
C39 H36A 3.1799 no . .
C39 H36B 2.5792 no . .
C39 H37B 3.1045 no . .
H3 H30 2.9035 no . .
H3 H34 3.3874 no . .
H3 H35A 2.2885 no . .
H3 H35B 2.2684 no . .
H3 H35C 3.4400 no . .
H10 H11 2.2966 no . .
H11 H12 2.3091 no . .
H12 H13 2.3195 no . .
H18 H19 2.3144 no . .
H18 H40 2.6025 no . .
H19 H20 2.3113 no . .
H20 H21 2.3049 no . .
H21 H22 2.2992 no . .
H22 H24 3.3234 no . .
H22 H28 3.3111 no . .
H24 H25 2.3107 no . .
H24 H34 3.4214 no . .
H25 H26 2.3056 no . .
H26 H27 2.3002 no . .
H27 H28 2.3034 no . .
H28 H30 2.9893 no . .
H30 H31 2.3117 no . .
H31 H32 2.3091 no . .
H31 H35B 3.5423 no . .
H32 H33 2.3082 no . .
H33 H34 2.3159 no . .
H36A H37A 2.3325 no . .
H36A H37B 2.3176 no . .
H36A H39A 3.4613 no . .
H36B H37A 2.3187 no . .
H36B H37B 2.8168 no . .
H36B H39A 2.4327 no . .
H36B H39B 3.4638 no . .
H37A H38A 3.4216 no . .
H37B H38A 2.3573 no . .
H37B H38B 3.4141 no . .
H38A H39A 2.8247 no . .
H38A H39B 2.3292 no . .
H38B H39A 2.3272 no . .
H38B H39B 2.3435 no . .
S1 H13 3.1396 no . 2_776
S1 H27 3.4825 no . 2_765
S1 H36A 3.2029 no . 2_776
S1 H38A 3.1714 no . .
S1 H39B 3.3281 no . .
O1 H21 3.1158 no . 1_665
O1 H35A 3.3031 no . 2_775
O2 H12 3.5786 no . 2_776
O2 H13 2.9616 no . 2_776
O2 H25 2.7626 no . 2_665
O2 H28 3.0708 no . 2_765
O2 H30 3.5592 no . 2_765
O2 H38A 3.2016 no . .
O3 H13 2.7536 no . .
O3 H26 2.4937 no . 1_666
O4 H19 3.3977 no . 2_766
O4 H31 2.5774 no . 2_765
O4 H32 3.4709 no . 2_765
O4 H37A 2.6452 no . 2_766
N1 H20 2.9660 no . 1_665
N1 H27 3.2310 no . 2_765
N1 H32 2.9668 no . 2_775
N1 H33 3.0217 no . 2_775
N1 H36A 2.9393 no . 2_776
N2 H24 3.1190 no . 2_665
N2 H25 3.2382 no . 2_665
N2 H30 2.6638 no . 2_765
N3 H24 2.9015 no . 2_665
C1 H24 2.9503 no . 2_665
C1 H25 3.1065 no . 2_665
C1 H28 3.5114 no . 2_765
C1 H30 3.3913 no . 2_765
C2 H25 2.9937 no . 2_665
C2 H28 2.8629 no . 2_765
C3 H28 3.3429 no . 2_765
C4 H21 3.3798 no . 1_665
C4 H35A 2.9772 no . 2_775
C5 H21 3.1100 no . 1_665
C5 H27 3.5630 no . 2_765
C5 H28 3.4535 no . 2_765
C5 H33 3.4505 no . 2_775
C5 H35A 2.7883 no . 2_775
C6 H27 3.0581 no . 2_765
C6 H28 2.9848 no . 2_765
C6 H35A 3.3488 no . 2_775
C7 H25 2.8128 no . 2_665
C7 H27 3.5750 no . 2_765
C7 H28 2.6314 no . 2_765
C8 H27 2.8777 no . 2_765
C8 H36A 2.8925 no . 2_776
C9 H20 3.5664 no . 1_665
C9 H32 3.2725 no . 2_775
C9 H36A 3.1112 no . 2_776
C9 H37B 3.4599 no . 2_776
C9 H39A 3.4903 no . 2_876
C10 H10 3.1746 no . 2_886
C10 H11 3.2648 no . 2_886
C10 H19 3.5412 no . 1_665
C10 H32 3.2967 no . 2_775
C10 H38B 3.4576 no . 2_876
C10 H39A 3.3707 no . 2_876
C11 H10 3.0344 no . 2_886
C11 H18 3.5964 no . 2_776
C11 H38B 3.0138 no . 2_876
C12 H18 3.2239 no . 2_776
C12 H25 3.5604 no . 1_666
C12 H37B 3.5552 no . 2_776
C12 H38B 3.3715 no . 2_876
C13 H25 3.5132 no . 1_666
C13 H26 3.2786 no . 1_666
C13 H37B 3.3612 no . 2_776
C13 H39B 3.5480 no . .
C14 H36A 3.2418 no . 2_776
C14 H37B 3.2891 no . 2_776
C14 H39B 3.4594 no . .
C15 H24 3.0424 no . 2_665
C16 H24 3.1740 no . 2_665
C16 H30 3.1230 no . 2_765
C16 H34 3.4599 no . 2_665
C17 H30 3.3633 no . 2_765
C17 H33 3.4300 no . 2_665
C17 H34 3.1205 no . 2_665
C17 H35B 3.3928 no . 2_765
C18 H12 3.3825 no . 2_776
C18 H30 3.2993 no . 2_765
C18 H31 3.2096 no . 2_765
C18 H33 3.2730 no . 2_665
C18 H35B 3.5165 no . 2_765
C19 H10 3.3511 no . 1_445
C19 H11 3.5432 no . 2_776
C19 H31 3.4462 no . 2_765
C19 H33 3.0102 no . 2_665
C19 H35B 3.3448 no . 2_765
C19 H36B 3.1104 no . 2_766
C19 H39A 3.5565 no . 2_766
C20 H5 3.2374 no . 1_445
C20 H33 2.9004 no . 2_665
C20 H35B 3.0180 no . 2_765
C20 H35C 3.5574 no . 2_765
C20 H36B 3.2767 no . 2_766
C20 H39A 3.3829 no . 2_766
C21 H5 2.9762 no . 1_445
C21 H33 3.0576 no . 2_665
C21 H35B 2.8486 no . 2_765
C21 H35C 3.5201 no . 2_765
C22 H33 3.3198 no . 2_665
C22 H34 3.0482 no . 2_665
C22 H35B 3.0398 no . 2_765
C24 H12 3.3004 no . 1_444
C24 H34 3.0956 no . 2_665
C25 H12 2.9025 no . 1_444
C25 H13 3.1732 no . 1_444
C25 H35C 3.0608 no . 1_445
C25 H40 3.59(6) no . 2_665
C26 H12 3.2588 no . 1_444
C26 H13 3.0655 no . 1_444
C26 H20 3.3225 no . 2_655
C26 H35C 3.1714 no . 1_445
C26 H39A 3.5727 no . 1_444
C27 H20 3.2578 no . 2_655
C29 H24 3.5549 no . 2_665
C31 H18 3.5870 no . 2_765
C31 H37A 3.4736 no . 1_554
C31 H38A 3.3462 no . 2_765
C31 H38B 3.0562 no . 2_765
C32 H5 3.5662 no . 2_775
C32 H11 3.0134 no . 1_444
C32 H36A 3.4196 no . 1_554
C32 H37A 3.2898 no . 1_554
C32 H38B 3.3586 no . 2_765
C33 H5 2.9521 no . 2_775
C33 H11 3.0267 no . 1_444
C34 H24 3.2700 no . 2_665
C35 H36B 3.5523 no . 1_554
C36 H26 3.2880 no . 1_666
C36 H32 3.2464 no . 1_556
C37 H31 3.4800 no . 2_765
C37 H32 3.2663 no . 1_556
C37 H37A 3.3052 no . 2_766
C38 H31 3.0343 no . 2_765
C39 H20 3.5881 no . 2_766
C39 H26 2.9570 no . 1_666
H5 C20 3.2374 no . 1_665
H5 C21 2.9762 no . 1_665
H5 C32 3.5662 no . 2_775
H5 C33 2.9521 no . 2_775
H5 H20 3.1516 no . 1_665
H5 H21 2.6782 no . 1_665
H5 H33 2.5398 no . 2_775
H5 H35A 2.8603 no . 2_775
H10 C10 3.1746 no . 2_886
H10 C11 3.0344 no . 2_886
H10 C19 3.3511 no . 1_665
H10 H10 2.7281 no . 2_886
H10 H11 2.4208 no . 2_886
H10 H19 2.8515 no . 1_665
H10 H20 3.4913 no . 1_665
H10 H32 3.0119 no . 2_775
H10 H33 3.2346 no . 2_775
H10 H39A 3.4761 no . 2_876
H11 C10 3.2648 no . 2_886
H11 C19 3.5432 no . 2_776
H11 C32 3.0134 no . 1_666
H11 C33 3.0267 no . 1_666
H11 H10 2.4208 no . 2_886
H11 H18 3.5377 no . 2_776
H11 H19 3.3066 no . 2_776
H11 H32 2.8970 no . 1_666
H11 H33 2.8993 no . 1_666
H11 H38B 3.0036 no . 2_876
H12 O2 3.5786 no . 2_776
H12 C18 3.3825 no . 2_776
H12 C24 3.3004 no . 1_666
H12 C25 2.9025 no . 1_666
H12 C26 3.2588 no . 1_666
H12 H18 2.8871 no . 2_776
H12 H24 3.5712 no . 1_666
H12 H25 2.9515 no . 1_666
H12 H26 3.5392 no . 1_666
H12 H38B 3.5816 no . 2_876
H12 H40 3.2558 no . 2_776
H13 S1 3.1396 no . 2_776
H13 O2 2.9616 no . 2_776
H13 O3 2.7536 no . .
H13 C25 3.1732 no . 1_666
H13 C26 3.0655 no . 1_666
H13 H25 2.8718 no . 1_666
H13 H26 2.6878 no . 1_666
H13 H39B 3.3840 no . .
H13 H40 3.3323 no . 2_776
H18 C11 3.5964 no . 2_776
H18 C12 3.2239 no . 2_776
H18 C31 3.5870 no . 2_765
H18 H11 3.5377 no . 2_776
H18 H12 2.8871 no . 2_776
H18 H30 3.0287 no . 2_765
H18 H31 2.9575 no . 2_765
H18 H37B 3.3136 no . .
H19 O4 3.3977 no . 2_766
H19 C10 3.5412 no . 1_445
H19 H10 2.8515 no . 1_445
H19 H11 3.3066 no . 2_776
H19 H31 3.3731 no . 2_765
H19 H33 3.4421 no . 2_665
H19 H36B 2.7964 no . 2_766
H19 H37A 3.5046 no . .
H19 H39A 3.0376 no . 2_766
H20 N1 2.9660 no . 1_445
H20 C9 3.5664 no . 1_445
H20 C26 3.3225 no . 2_655
H20 C27 3.2578 no . 2_655
H20 C39 3.5881 no . 2_766
H20 H5 3.1516 no . 1_445
H20 H10 3.4913 no . 1_445
H20 H26 3.0086 no . 2_655
H20 H27 2.9057 no . 2_655
H20 H33 3.2797 no . 2_665
H20 H35B 3.4336 no . 2_765
H20 H35C 3.5747 no . 2_765
H20 H36B 3.1036 no . 2_766
H20 H39A 2.6924 no . 2_766
H21 O1 3.1158 no . 1_445
H21 C4 3.3798 no . 1_445
H21 C5 3.1100 no . 1_445
H21 H5 2.6782 no . 1_445
H21 H21 3.0330 no . 2_655
H21 H22 3.1357 no . 2_655
H21 H33 3.5085 no . 2_665
H21 H35B 3.1825 no . 2_765
H21 H35C 3.5103 no . 2_765
H22 H21 3.1357 no . 2_655
H22 H34 3.1269 no . 2_665
H22 H35B 3.4584 no . 2_765
H24 N2 3.1190 no . 2_665
H24 N3 2.9015 no . 2_665
H24 C1 2.9503 no . 2_665
H24 C15 3.0424 no . 2_665
H24 C16 3.1740 no . 2_665
H24 C29 3.5549 no . 2_665
H24 C34 3.2700 no . 2_665
H24 H12 3.5712 no . 1_444
H24 H24 3.0376 no . 2_665
H24 H34 2.5102 no . 2_665
H25 O2 2.7626 no . 2_665
H25 N2 3.2382 no . 2_665
H25 C1 3.1065 no . 2_665
H25 C2 2.9937 no . 2_665
H25 C7 2.8128 no . 2_665
H25 C12 3.5604 no . 1_444
H25 C13 3.5132 no . 1_444
H25 H12 2.9515 no . 1_444
H25 H13 2.8718 no . 1_444
H25 H35C 2.8375 no . 1_445
H25 H40 2.8202 no . 2_665
H26 O3 2.4937 no . 1_444
H26 C13 3.2786 no . 1_444
H26 C36 3.2880 no . 1_444
H26 C39 2.9570 no . 1_444
H26 H12 3.5392 no . 1_444
H26 H13 2.6878 no . 1_444
H26 H20 3.0086 no . 2_655
H26 H35C 3.0205 no . 1_445
H26 H36A 3.5432 no . 1_444
H26 H36B 3.1457 no . 1_444
H26 H39A 2.7859 no . 1_444
H26 H39B 3.0112 no . 1_444
H27 S1 3.4825 no . 2_765
H27 N1 3.2310 no . 2_765
H27 C5 3.5630 no . 2_765
H27 C6 3.0581 no . 2_765
H27 C7 3.5750 no . 2_765
H27 C8 2.8777 no . 2_765
H27 H20 2.9057 no . 2_655
H27 H38A 3.5896 no . 2_765
H27 H39A 3.4011 no . 1_444
H28 O2 3.0708 no . 2_765
H28 C1 3.5114 no . 2_765
H28 C2 2.8629 no . 2_765
H28 C3 3.3429 no . 2_765
H28 C5 3.4535 no . 2_765
H28 C6 2.9848 no . 2_765
H28 C7 2.6314 no . 2_765
H28 H40 3.2045 no . 2_765
H30 O2 3.5592 no . 2_765
H30 N2 2.6638 no . 2_765
H30 C1 3.3913 no . 2_765
H30 C16 3.1230 no . 2_765
H30 C17 3.3633 no . 2_765
H30 C18 3.2993 no . 2_765
H30 H18 3.0287 no . 2_765
H30 H38A 3.5759 no . 2_765
H30 H40 2.9064 no . 2_765
H31 O4 2.5774 no . 2_765
H31 C18 3.2096 no . 2_765
H31 C19 3.4462 no . 2_765
H31 C37 3.4800 no . 2_765
H31 C38 3.0343 no . 2_765
H31 H18 2.9575 no . 2_765
H31 H19 3.3731 no . 2_765
H31 H36B 3.1655 no . 1_554
H31 H37A 2.9483 no . 1_554
H31 H37B 3.4300 no . 2_765
H31 H38A 2.9734 no . 2_765
H31 H38B 2.9601 no . 2_765
H32 O4 3.4709 no . 2_765
H32 N1 2.9668 no . 2_775
H32 C9 3.2725 no . 2_775
H32 C10 3.2967 no . 2_775
H32 C36 3.2464 no . 1_554
H32 C37 3.2663 no . 1_554
H32 H10 3.0119 no . 2_775
H32 H11 2.8970 no . 1_444
H32 H36A 2.7581 no . 1_554
H32 H36B 3.2563 no . 1_554
H32 H37A 2.5752 no . 1_554
H32 H38B 3.4762 no . 2_765
H33 N1 3.0217 no . 2_775
H33 C5 3.4505 no . 2_775
H33 C17 3.4300 no . 2_665
H33 C18 3.2730 no . 2_665
H33 C19 3.0102 no . 2_665
H33 C20 2.9004 no . 2_665
H33 C21 3.0576 no . 2_665
H33 C22 3.3198 no . 2_665
H33 H5 2.5398 no . 2_775
H33 H10 3.2346 no . 2_775
H33 H11 2.8993 no . 1_444
H33 H19 3.4421 no . 2_665
H33 H20 3.2797 no . 2_665
H33 H21 3.5085 no . 2_665
H34 C16 3.4599 no . 2_665
H34 C17 3.1205 no . 2_665
H34 C22 3.0482 no . 2_665
H34 C24 3.0956 no . 2_665
H34 H22 3.1269 no . 2_665
H34 H24 2.5102 no . 2_665
H35A O1 3.3031 no . 2_775
H35A C4 2.9772 no . 2_775
H35A C5 2.7883 no . 2_775
H35A C6 3.3488 no . 2_775
H35A H5 2.8603 no . 2_775
H35B C17 3.3928 no . 2_765
H35B C18 3.5165 no . 2_765
H35B C19 3.3448 no . 2_765
H35B C20 3.0180 no . 2_765
H35B C21 2.8486 no . 2_765
H35B C22 3.0398 no . 2_765
H35B H20 3.4336 no . 2_765
H35B H21 3.1825 no . 2_765
H35B H22 3.4584 no . 2_765
H35B H36B 3.2450 no . 1_554
H35C C20 3.5574 no . 2_765
H35C C21 3.5201 no . 2_765
H35C C25 3.0608 no . 1_665
H35C C26 3.1714 no . 1_665
H35C H20 3.5747 no . 2_765
H35C H21 3.5103 no . 2_765
H35C H25 2.8375 no . 1_665
H35C H26 3.0205 no . 1_665
H35C H36A 3.4574 no . 1_554
H35C H36B 3.1975 no . 1_554
H36A S1 3.2029 no . 2_776
H36A N1 2.9393 no . 2_776
H36A C8 2.8925 no . 2_776
H36A C9 3.1112 no . 2_776
H36A C14 3.2418 no . 2_776
H36A C32 3.4196 no . 1_556
H36A H26 3.5432 no . 1_666
H36A H32 2.7581 no . 1_556
H36A H35C 3.4574 no . 1_556
H36B C19 3.1104 no . 2_766
H36B C20 3.2767 no . 2_766
H36B C35 3.5523 no . 1_556
H36B H19 2.7964 no . 2_766
H36B H20 3.1036 no . 2_766
H36B H26 3.1457 no . 1_666
H36B H31 3.1655 no . 1_556
H36B H32 3.2563 no . 1_556
H36B H35B 3.2450 no . 1_556
H36B H35C 3.1975 no . 1_556
H37A O4 2.6452 no . 2_766
H37A C31 3.4736 no . 1_556
H37A C32 3.2898 no . 1_556
H37A C37 3.3052 no . 2_766
H37A H19 3.5046 no . .
H37A H31 2.9483 no . 1_556
H37A H32 2.5752 no . 1_556
H37A H37A 2.9222 no . 2_766
H37B C9 3.4599 no . 2_776
H37B C12 3.5552 no . 2_776
H37B C13 3.3612 no . 2_776
H37B C14 3.2891 no . 2_776
H37B H18 3.3136 no . .
H37B H31 3.4300 no . 2_765
H38A S1 3.1714 no . .
H38A O2 3.2016 no . .
H38A C31 3.3462 no . 2_765
H38A H27 3.5896 no . 2_765
H38A H30 3.5759 no . 2_765
H38A H31 2.9734 no . 2_765
H38A H40 3.4061 no . .
H38B C10 3.4576 no . 2_876
H38B C11 3.0138 no . 2_876
H38B C12 3.3715 no . 2_876
H38B C31 3.0562 no . 2_765
H38B C32 3.3586 no . 2_765
H38B H11 3.0036 no . 2_876
H38B H12 3.5816 no . 2_876
H38B H31 2.9601 no . 2_765
H38B H32 3.4762 no . 2_765
H39A C9 3.4903 no . 2_876
H39A C10 3.3707 no . 2_876
H39A C19 3.5565 no . 2_766
H39A C20 3.3829 no . 2_766
H39A C26 3.5727 no . 1_666
H39A H10 3.4761 no . 2_876
H39A H19 3.0376 no . 2_766
H39A H20 2.6924 no . 2_766
H39A H26 2.7859 no . 1_666
H39A H27 3.4011 no . 1_666
H39B S1 3.3281 no . .
H39B C13 3.5480 no . .
H39B C14 3.4594 no . .
H39B H13 3.3840 no . .
H39B H26 3.0112 no . 1_666
H39B H39B 3.1098 no . 2_876
H40 C25 3.59(6) no . 2_665
H40 H12 3.2558 no . 2_776
H40 H13 3.3323 no . 2_776
H40 H25 2.8202 no . 2_665
H40 H28 3.2045 no . 2_765
H40 H30 2.9064 no . 2_765
H40 H38A 3.4061 no . .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H40 N2 . . . 2.543(2) 0.99(4) 1.62(4) 152(5) no
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C8 S1 C14 C9 -0.6(2) no . . . .
C8 S1 C14 C13 -179.8(3) no . . . .
C14 S1 C8 N1 0.3(3) no . . . .
C14 S1 C8 C6 -179.9(3) no . . . .
C35 O1 C4 C3 3.0(5) no . . . .
C35 O1 C4 C5 -176.1(3) no . . . .
C36 O3 C39 C38 56.2(3) no . . . .
C39 O3 C36 C37 -55.7(3) no . . . .
C37 O4 C38 C39 58.6(3) no . . . .
C38 O4 C37 C36 -59.0(3) no . . . .
C8 N1 C9 C10 179.5(3) no . . . .
C8 N1 C9 C14 -0.7(4) no . . . .
C9 N1 C8 S1 0.2(4) no . . . .
C9 N1 C8 C6 -179.7(3) no . . . .
C1 N2 C16 C15 -0.5(3) no . . . .
C1 N2 C16 C17 178.3(3) no . . . .
C16 N2 C1 N3 0.0(3) no . . . .
C16 N2 C1 C2 -179.9(3) no . . . .
C1 N3 C15 C16 -0.7(3) no . . . .
C1 N3 C15 C23 179.1(3) no . . . .
C15 N3 C1 N2 0.4(3) no . . . .
C15 N3 C1 C2 -179.7(3) no . . . .
C1 N3 C29 C30 92.0(3) no . . . .
C1 N3 C29 C34 -86.4(3) no . . . .
C29 N3 C1 N2 178.0(3) no . . . .
C29 N3 C1 C2 -2.1(5) no . . . .
C15 N3 C29 C30 -90.8(3) no . . . .
C15 N3 C29 C34 90.8(3) no . . . .
C29 N3 C15 C16 -178.4(2) no . . . .
C29 N3 C15 C23 1.5(4) no . . . .
N2 C1 C2 C3 168.0(3) no . . . .
N2 C1 C2 C7 -10.1(5) no . . . .
N3 C1 C2 C3 -11.9(5) no . . . .
N3 C1 C2 C7 170.1(3) no . . . .
C1 C2 C3 C4 -179.3(3) no . . . .
C1 C2 C7 O2 0.2(5) no . . . .
C1 C2 C7 C6 180.0(3) no . . . .
C3 C2 C7 O2 -177.9(3) no . . . .
C3 C2 C7 C6 1.9(5) no . . . .
C7 C2 C3 C4 -1.3(5) no . . . .
C2 C3 C4 O1 -179.1(3) no . . . .
C2 C3 C4 C5 -0.0(5) no . . . .
O1 C4 C5 C6 179.9(3) no . . . .
C3 C4 C5 C6 0.7(5) no . . . .
C4 C5 C6 C7 -0.1(5) no . . . .
C4 C5 C6 C8 178.2(3) no . . . .
C5 C6 C7 O2 178.6(3) no . . . .
C5 C6 C7 C2 -1.2(5) no . . . .
C5 C6 C8 S1 179.8(3) no . . . .
C5 C6 C8 N1 -0.3(5) no . . . .
C7 C6 C8 S1 -1.9(5) no . . . .
C7 C6 C8 N1 177.9(3) no . . . .
C8 C6 C7 O2 0.4(5) no . . . .
C8 C6 C7 C2 -179.4(3) no . . . .
N1 C9 C10 C11 179.4(3) no . . . .
N1 C9 C14 S1 0.8(4) no . . . .
N1 C9 C14 C13 -179.8(3) no . . . .
C10 C9 C14 S1 -179.3(3) no . . . .
C10 C9 C14 C13 0.0(5) no . . . .
C14 C9 C10 C11 -0.4(5) no . . . .
C9 C10 C11 C12 0.4(5) no . . . .
C10 C11 C12 C13 0.1(6) no . . . .
C11 C12 C13 C14 -0.5(5) no . . . .
C12 C13 C14 S1 179.6(3) no . . . .
C12 C13 C14 C9 0.4(5) no . . . .
N3 C15 C16 N2 0.8(3) no . . . .
N3 C15 C16 C17 -177.9(3) no . . . .
N3 C15 C23 C24 -98.7(3) no . . . .
N3 C15 C23 C28 83.2(4) no . . . .
C16 C15 C23 C24 81.2(5) no . . . .
C16 C15 C23 C28 -97.0(4) no . . . .
C23 C15 C16 N2 -179.1(3) no . . . .
C23 C15 C16 C17 2.2(6) no . . . .
N2 C16 C17 C18 7.9(4) no . . . .
N2 C16 C17 C22 -171.0(3) no . . . .
C15 C16 C17 C18 -173.6(3) no . . . .
C15 C16 C17 C22 7.6(5) no . . . .
C16 C17 C18 C19 -179.4(3) no . . . .
C16 C17 C22 C21 179.6(3) no . . . .
C18 C17 C22 C21 0.7(5) no . . . .
C22 C17 C18 C19 -0.5(5) no . . . .
C17 C18 C19 C20 0.1(5) no . . . .
C18 C19 C20 C21 0.1(5) no . . . .
C19 C20 C21 C22 0.1(5) no . . . .
C20 C21 C22 C17 -0.5(5) no . . . .
C15 C23 C24 C25 -175.9(3) no . . . .
C15 C23 C28 C27 176.5(3) no . . . .
C24 C23 C28 C27 -1.7(5) no . . . .
C28 C23 C24 C25 2.3(5) no . . . .
C23 C24 C25 C26 -0.8(5) no . . . .
C24 C25 C26 C27 -1.4(5) no . . . .
C25 C26 C27 C28 2.1(6) no . . . .
C26 C27 C28 C23 -0.5(6) no . . . .
N3 C29 C30 C31 -177.73(17) no . . . .
N3 C29 C34 C33 178.46(17) no . . . .
C30 C29 C34 C33 0.0(3) no . . . .
C34 C29 C30 C31 0.7(3) no . . . .
C29 C30 C31 C32 -0.3(4) no . . . .
C30 C31 C32 C33 -0.8(4) no . . . .
C31 C32 C33 C34 1.5(3) no . . . .
C32 C33 C34 C29 -1.1(3) no . . . .
O3 C36 C37 O4 57.8(4) no . . . .
O4 C38 C39 O3 -57.8(4) no . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339012
