#------------------------------------------------------------------------------
#$Date: 2021-02-04 00:32:11 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/38/4003859.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_4003859
loop_
_publ_author_name
'Grabicki, Niklas'
'Dumele, Oliver'
'Sai, Hiroaki'
'Powers-Riggs, Natalia E.'
'Phelan, Brian T.'
'Sangji, M. Hussain'
'Chapman, Craig T.'
'Passarelli, James V.'
'Dannenhoffer, Adam J.'
'Wasielewski, Michael R.'
'Stupp, Samuel I.'
_publ_section_title
;
 Polymorphism and Optoelectronic Properties in Crystalline Supramolecular
 Polymers
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              706
_journal_page_last               718
_journal_paper_doi               10.1021/acs.chemmater.0c04123
_journal_volume                  33
_journal_year                    2021
_chemical_formula_moiety         'C26 H30 N2 O2 S2'
_chemical_formula_sum            'C26 H30 N2 O2 S2'
_chemical_formula_weight         466.64
_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     dual
_audit_creation_date             2018-10-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-01 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                103.923(3)
_cell_angle_beta                 92.734(3)
_cell_angle_gamma                106.388(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8931(4)
_cell_length_b                   10.3264(5)
_cell_length_c                   14.3451(7)
_cell_measurement_reflns_used    2667
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      54.105
_cell_measurement_theta_min      3.199
_cell_volume                     1217.22(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      299.46
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5002
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        54.243
_diffrn_reflns_theta_max         54.243
_diffrn_reflns_theta_min         3.199
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0623 before and 0.0306 after correction. The Ratio of minimum to maximum transmission is 0.8685. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       irregular
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0786P)²+0.2315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2376
_reflns_number_total             2928
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c04123_si_003.cif
_cod_data_source_block           022518_ng18_meester
_cod_database_code               4003859
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.572
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-C23 \\sim C25A-C24 \\sim C25B-C24 \\sim C26B-C25B \\sim C26A-C25A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C25B) \\sim Ueq, Uanis(C26B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C22, C23, C24
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Others
 Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25A)=Sof(H25B)=Sof(C26B)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C15(H15A,H15B), C17(H17A,H17B), C16(H16A,H16B), C19(H19A,
 H19B), C22(H22A,H22B), C23(H23A,H23B), C24(H24C,H24D), C24(H24A,H24B),
 C25B(H25A,H25B), C25A(H25C,H25D)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C7(H7), C8(H8), C14(H14), C3(H3), C2(H2)
6.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C26B(H26A,H26B,H26C), C26A(H26D,H26E,H26F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
S2 S 0.39220(10) -0.31335(8) 0.55503(7) 0.1014(3) Uani 1 1 d . . . . .
S1 S -0.02538(10) 0.02575(10) 0.26042(6) 0.1025(3) Uani 1 1 d . . . . .
N2 N 0.0854(3) 0.2490(3) 0.41302(19) 0.0824(7) Uani 1 1 d . . . . .
N1 N 0.4818(3) -0.0597(3) 0.6789(2) 0.0847(7) Uani 1 1 d . . . . .
O1 O 0.0026(3) 0.7415(3) 0.01844(18) 0.1173(8) Uani 1 1 d . . . . .
C10 C 0.2412(3) 0.1243(3) 0.5186(2) 0.0705(7) Uani 1 1 d . . . . .
C5 C 0.3217(3) 0.0617(3) 0.5727(2) 0.0716(7) Uani 1 1 d . . . . .
C9 C 0.1536(3) 0.0470(3) 0.4282(2) 0.0735(7) Uani 1 1 d . . . . .
C6 C 0.3142(3) -0.0801(3) 0.5377(2) 0.0745(7) Uani 1 1 d . . . . .
C4 C 0.4120(3) 0.1429(3) 0.6636(2) 0.0776(7) Uani 1 1 d . . . . .
O2 O 0.2308(3) 0.7749(4) 0.1005(2) 0.1425(10) Uani 1 1 d . . . . .
C1 C 0.2504(3) 0.2681(3) 0.5554(2) 0.0760(7) Uani 1 1 d . . . . .
C13 C 0.3964(3) -0.1450(3) 0.5927(2) 0.0806(8) Uani 1 1 d . . . . .
C12 C 0.0744(3) 0.1106(3) 0.3711(2) 0.0819(8) Uani 1 1 d . . . . .
C11 C 0.1714(3) 0.3233(3) 0.5011(2) 0.0823(8) Uani 1 1 d . . . . .
H11 H 0.175350 0.416522 0.524513 0.099 Uiso 1 1 calc R . . . .
C7 C 0.2236(4) -0.1555(3) 0.4473(2) 0.0840(8) Uani 1 1 d . . . . .
H7 H 0.216442 -0.249361 0.423134 0.101 Uiso 1 1 calc R . . . .
C8 C 0.1478(4) -0.0957(3) 0.3953(2) 0.0849(8) Uani 1 1 d . . . . .
H8 H 0.089780 -0.149241 0.336058 0.102 Uiso 1 1 calc R . . . .
C14 C 0.4884(3) 0.0791(3) 0.7124(2) 0.0884(9) Uani 1 1 d . . . . .
H14 H 0.548501 0.130920 0.771384 0.106 Uiso 1 1 calc R . . . .
C3 C 0.4189(4) 0.2881(3) 0.6986(2) 0.0891(9) Uani 1 1 d . . . . .
H3 H 0.477435 0.341146 0.757761 0.107 Uiso 1 1 calc R . . . .
C20 C 0.0918(5) 0.7181(4) 0.0845(2) 0.0960(9) Uani 1 1 d . . . . .
C2 C 0.3431(4) 0.3468(3) 0.6476(2) 0.0886(9) Uani 1 1 d . . . . .
H2 H 0.349644 0.440512 0.671637 0.106 Uiso 1 1 calc R . . . .
C18 C 0.1028(4) 0.5619(3) 0.1915(2) 0.0914(9) Uani 1 1 d . . . . .
H18A H 0.148625 0.503038 0.145736 0.110 Uiso 1 1 calc R . . . .
H18B H 0.188714 0.638092 0.232294 0.110 Uiso 1 1 calc R . . . .
C15 C 0.0035(4) 0.3239(4) 0.3643(2) 0.0942(9) Uani 1 1 d . . . . .
H15A H -0.031833 0.388414 0.412712 0.113 Uiso 1 1 calc R . . . .
H15B H -0.089414 0.256960 0.323388 0.113 Uiso 1 1 calc R . . . .
C17 C 0.0108(4) 0.4772(3) 0.2537(2) 0.0953(9) Uani 1 1 d . . . . .
H17A H -0.080761 0.406855 0.213655 0.114 Uiso 1 1 calc R . . . .
H17B H -0.027210 0.538481 0.302845 0.114 Uiso 1 1 calc R . . . .
C16 C 0.1046(3) 0.4044(3) 0.3034(2) 0.0885(8) Uani 1 1 d . . . . .
H16A H 0.141175 0.340899 0.254956 0.106 Uiso 1 1 calc R . . . .
H16B H 0.196367 0.473570 0.343961 0.106 Uiso 1 1 calc R . . . .
C19 C 0.0018(4) 0.6217(3) 0.1366(2) 0.0942(9) Uani 1 1 d . . . . .
H19A H -0.076444 0.545150 0.090497 0.113 Uiso 1 1 calc R . . . .
H19B H -0.054107 0.670889 0.181841 0.113 Uiso 1 1 calc R . . . .
C22 C 0.5685(4) -0.1155(4) 0.7408(3) 0.1061(10) Uani 1 1 d . U . . .
H22A H 0.658902 -0.040500 0.778187 0.127 Uiso 1 1 calc R . . . .
H22B H 0.607661 -0.185633 0.700441 0.127 Uiso 1 1 calc R . . . .
C23 C 0.4677(5) -0.1798(5) 0.8086(3) 0.1264(13) Uani 1 1 d D U . . .
H23A H 0.437486 -0.107884 0.853835 0.152 Uiso 1 1 calc R . . . .
H23B H 0.372106 -0.248787 0.772121 0.152 Uiso 1 1 calc R . . . .
C21 C 0.0797(6) 0.8432(5) -0.0315(3) 0.1439(15) Uani 1 1 d . . . . .
H21A H 0.010060 0.836664 -0.086813 0.216 Uiso 1 1 calc GR . . . .
H21B H 0.174537 0.825018 -0.052327 0.216 Uiso 1 1 calc GR . . . .
H21C H 0.105856 0.935573 0.011452 0.216 Uiso 1 1 calc GR . . . .
C24 C 0.5550(9) -0.2481(8) 0.8633(5) 0.204(3) Uani 1 1 d D U . . .
H24C H 0.491534 -0.344032 0.856304 0.244 Uiso 0.394(18) 1 calc R . P A 2
H24D H 0.652516 -0.250131 0.836237 0.244 Uiso 0.394(18) 1 calc R . P A 2
H24A H 0.576889 -0.323441 0.816419 0.244 Uiso 0.606(18) 1 calc R . P A 1
H24B H 0.656172 -0.179826 0.891681 0.244 Uiso 0.606(18) 1 calc R . P A 1
C25B C 0.590(3) -0.176(3) 0.9630(10) 0.227(11) Uani 0.394(18) 1 d D U P A 2
H25A H 0.498352 -0.147428 0.981196 0.273 Uiso 0.394(18) 1 calc R . P A 2
H25B H 0.674929 -0.090262 0.967618 0.273 Uiso 0.394(18) 1 calc R . P A 2
C26B C 0.634(3) -0.233(3) 1.0366(14) 0.205(9) Uani 0.394(18) 1 d D U P A 2
H26A H 0.679645 -0.305792 1.009011 0.308 Uiso 0.394(18) 1 calc GR . P A 2
H26B H 0.542356 -0.272317 1.065190 0.308 Uiso 0.394(18) 1 calc GR . P A 2
H26C H 0.710136 -0.161336 1.085464 0.308 Uiso 0.394(18) 1 calc GR . P A 2
C25A C 0.4874(15) -0.3041(17) 0.9375(8) 0.186(7) Uani 0.606(18) 1 d D . P A 1
H25C H 0.395498 -0.382992 0.907081 0.224 Uiso 0.606(18) 1 calc R . P A 1
H25D H 0.448903 -0.233694 0.978169 0.224 Uiso 0.606(18) 1 calc R . P A 1
C26A C 0.579(2) -0.351(3) 1.0004(16) 0.251(10) Uani 0.606(18) 1 d D . P A 1
H26D H 0.590071 -0.438751 0.966398 0.377 Uiso 0.606(18) 1 calc GR . P A 1
H26E H 0.525582 -0.361260 1.056060 0.377 Uiso 0.606(18) 1 calc GR . P A 1
H26F H 0.680934 -0.282684 1.020661 0.377 Uiso 0.606(18) 1 calc GR . P A 1
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 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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C12 N2 C15 120.8(3) . . ?
C11 N2 C12 122.8(3) . . ?
C11 N2 C15 116.4(3) . . ?
C13 N1 C14 122.9(3) . . ?
C13 N1 C22 120.2(3) . . ?
C14 N1 C22 116.9(3) . . ?
C20 O1 C21 116.9(3) . . ?
C5 C10 C1 119.5(3) . . ?
C9 C10 C5 120.5(2) . . ?
C9 C10 C1 119.9(3) . . ?
C10 C5 C6 120.5(3) . . ?
C10 C5 C4 119.6(2) . . ?
C6 C5 C4 119.9(3) . . ?
C10 C9 C12 121.1(3) . . ?
C10 C9 C8 117.6(3) . . ?
C8 C9 C12 121.3(3) . . ?
C5 C6 C13 120.8(3) . . ?
C5 C6 C7 117.6(3) . . ?
C7 C6 C13 121.5(3) . . ?
C5 C4 C3 119.3(3) . . ?
C14 C4 C5 117.6(3) . . ?
C14 C4 C3 123.1(3) . . ?
C10 C1 C2 119.2(3) . . ?
C11 C1 C10 117.4(3) . . ?
C11 C1 C2 123.4(3) . . ?
N1 C13 S2 121.1(2) . . ?
N1 C13 C6 115.8(3) . . ?
C6 C13 S2 123.1(2) . . ?
N2 C12 S1 121.2(2) . . ?
N2 C12 C9 115.4(3) . . ?
C9 C12 S1 123.4(2) . . ?
N2 C11 H11 118.4 . . ?
C1 C11 N2 123.3(3) . . ?
C1 C11 H11 118.4 . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.0(3) . . ?
C8 C7 H7 119.0 . . ?
C9 C8 H8 119.1 . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 H8 119.1 . . ?
N1 C14 H14 118.5 . . ?
C4 C14 N1 123.0(3) . . ?
C4 C14 H14 118.5 . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
O1 C20 C19 113.2(3) . . ?
O2 C20 O1 121.7(4) . . ?
O2 C20 C19 125.1(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.3 . . ?
H18A C18 H18B 107.8 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C17 C18 C19 112.7(3) . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
N2 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
N2 C15 C16 113.4(2) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C18 C17 C16 114.3(3) . . ?
H17A C17 H17B 107.6 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C15 C16 C17 110.4(2) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C20 C19 C18 113.8(3) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
N1 C22 H22A 109.2 . . ?
N1 C22 H22B 109.2 . . ?
N1 C22 C23 112.2(3) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 C22 110.6(4) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C24 H24C 109.4 . . ?
C23 C24 H24D 109.4 . . ?
C23 C24 H24A 107.3 . . ?
C23 C24 H24B 107.3 . . ?
H24C C24 H24D 108.0 . . ?
H24A C24 H24B 106.9 . . ?
C25B C24 C23 111.4(11) . . ?
C25B C24 H24C 109.4 . . ?
C25B C24 H24D 109.4 . . ?
C25A C24 C23 120.0(7) . . ?
C25A C24 H24A 107.3 . . ?
C25A C24 H24B 107.3 . . ?
C24 C25B H25A 106.3 . . ?
C24 C25B H25B 106.3 . . ?
C24 C25B C26B 124.1(16) . . ?
H25A C25B H25B 106.4 . . ?
C26B C25B H25A 106.3 . . ?
C26B C25B H25B 106.3 . . ?
C25B C26B H26A 109.5 . . ?
C25B C26B H26B 109.5 . . ?
C25B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C24 C25A H25C 107.2 . . ?
C24 C25A H25D 107.2 . . ?
C24 C25A C26A 120.7(11) . . ?
H25C C25A H25D 106.8 . . ?
C26A C25A H25C 107.2 . . ?
C26A C25A H25D 107.2 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
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
S2 C13 1.681(3) . ?
S1 C12 1.683(3) . ?
N2 C12 1.384(4) . ?
N2 C11 1.371(4) . ?
N2 C15 1.466(4) . ?
N1 C13 1.375(4) . ?
N1 C14 1.380(4) . ?
N1 C22 1.466(4) . ?
O1 C20 1.316(4) . ?
O1 C21 1.446(5) . ?
C10 C5 1.409(4) . ?
C10 C9 1.406(4) . ?
C10 C1 1.428(4) . ?
C5 C6 1.410(4) . ?
C5 C4 1.429(4) . ?
C9 C12 1.438(4) . ?
C9 C8 1.420(4) . ?
C6 C13 1.443(4) . ?
C6 C7 1.413(4) . ?
C4 C14 1.348(4) . ?
C4 C3 1.445(4) . ?
O2 C20 1.193(4) . ?
C1 C11 1.347(4) . ?
C1 C2 1.446(4) . ?
C11 H11 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.342(4) . ?
C8 H8 0.9300 . ?
C14 H14 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.323(4) . ?
C20 C19 1.468(5) . ?
C2 H2 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.507(4) . ?
C18 C19 1.513(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.505(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.524(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.500(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.495(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C24 H24C 0.9700 . ?
C24 H24D 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25B 1.419(9) . ?
C24 C25A 1.411(7) . ?
C25B H25A 0.9700 . ?
C25B H25B 0.9700 . ?
C25B C26B 1.421(9) . ?
C26B H26A 0.9600 . ?
C26B H26B 0.9600 . ?
C26B H26C 0.9600 . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C26A 1.435(8) . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
