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#$Date: 2024-01-06 10:43:15 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/27/7062762.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_7062762
loop_
_publ_author_name
'Lee, Yelim'
'Kim, Joon Rae'
'Lee, Eunji'
_publ_section_title
;
 A benzothiazole-coupled NS4-donor macrocycle and its complexation-based
 dual-channel sensing for Hg2+: the influence of anions and
 structure--function relationship
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19897
_journal_page_last               19905
_journal_paper_doi               10.1039/D3NJ03535B
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C29 H32 N2 S5'
_chemical_formula_sum            'C29 H32 N2 S5'
_chemical_formula_weight         568.86
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-07-15 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.682(17)
_cell_angle_beta                 91.831(15)
_cell_angle_gamma                110.896(15)
_cell_formula_units_Z            2
_cell_length_a                   9.831(5)
_cell_length_b                   10.536(6)
_cell_length_c                   14.817(8)
_cell_measurement_reflns_used    8874
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.43
_cell_volume                     1432.6(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41584
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         2.070
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.097
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5901
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.055(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1319P)²+0.0864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4114
_reflns_number_total             7046
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03535b2.cif
_cod_data_source_block           L
_cod_depositor_comments
'Adding full bibliography for 7062762--7062763.cif.'
_cod_database_code               7062762
_shelx_shelxl_version_number     2014/7
_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_min   0.948
_shelx_estimated_absorpt_t_max   0.960
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
N1 N 0.6440(3) 0.2649(3) 0.69181(18) 0.0694(8) Uani 1 1 d . . . . .
N2 N 0.8325(3) 0.7169(3) 0.37913(17) 0.0575(6) Uani 1 1 d . . . . .
S1 S 0.63679(9) -0.11739(8) 1.05197(5) 0.0614(3) Uani 1 1 d . . . . .
S3 S 0.14631(12) -0.32627(11) 0.80588(7) 0.0866(4) Uani 1 1 d . . . . .
S4 S 0.50487(13) -0.06172(11) 0.64320(9) 0.0982(4) Uani 1 1 d . . . . .
S5 S 1.06066(9) 0.82920(9) 0.48446(6) 0.0662(3) Uani 1 1 d . . . . .
C1 C 0.3636(4) -0.4367(3) 0.8384(2) 0.0715(10) Uani 1 1 d . . . . .
C2 C 0.4486(6) -0.4630(3) 0.7741(3) 0.0870(13) Uani 1 1 d . . . . .
H2A H 0.4053 -0.5051 0.7188 0.104 Uiso 1 1 calc R U . . .
C3 C 0.5955(6) -0.4284(4) 0.7897(3) 0.0909(13) Uani 1 1 d . . . . .
H3A H 0.6523 -0.4452 0.7445 0.109 Uiso 1 1 calc R U . . .
C4 C 0.6609(5) -0.3693(4) 0.8709(3) 0.0777(10) Uani 1 1 d . . . . .
H4A H 0.7618 -0.3466 0.8810 0.093 Uiso 1 1 calc R U . . .
C5 C 0.5791(4) -0.3434(3) 0.9375(2) 0.0597(8) Uani 1 1 d . . . . .
C6 C 0.4304(4) -0.3767(3) 0.9205(2) 0.0623(8) Uani 1 1 d . . . . .
H6A H 0.3737 -0.3583 0.9652 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6468(4) -0.2827(3) 1.0273(2) 0.0708(9) Uani 1 1 d . . . . .
H7A H 0.7493 -0.2743 1.0293 0.085 Uiso 1 1 calc R U . . .
H7B H 0.5981 -0.3450 1.0746 0.085 Uiso 1 1 calc R U . . .
C8 C 0.7569(4) -0.0157(3) 0.9677(2) 0.0738(10) Uani 1 1 d . . . . .
H8A H 0.8545 -0.0196 0.9763 0.089 Uiso 1 1 calc R U . . .
H8B H 0.7192 -0.0511 0.9069 0.089 Uiso 1 1 calc R U . . .
C9 C 0.7635(5) 0.1251(4) 0.9783(3) 0.0811(11) Uani 1 1 d . . . . .
H9A H 0.7820 0.1488 1.0428 0.097 Uiso 0.512(13) 1 calc R U P A 1
H9B H 0.6655 0.1243 0.9631 0.097 Uiso 0.512(13) 1 calc R U P A 1
H9C H 0.7867 0.1554 1.0416 0.097 Uiso 0.488(13) 1 calc R U P A 2
H9D H 0.6687 0.1305 0.9612 0.097 Uiso 0.488(13) 1 calc R U P A 2
S2 S 0.8834(12) 0.2590(11) 0.9212(7) 0.0727(17) Uani 0.512(13) 1 d . . P A 1
C10 C 0.8158(10) 0.2131(7) 0.7961(5) 0.060(2) Uani 0.512(13) 1 d . . P A 1
H10A H 0.8953 0.2488 0.7544 0.073 Uiso 0.512(13) 1 calc R U P A 1
H10B H 0.7689 0.1147 0.7860 0.073 Uiso 0.512(13) 1 calc R U P A 1
C11 C 0.7077(9) 0.2844(8) 0.7872(6) 0.058(2) Uani 0.512(13) 1 d . . P A 1
H11A H 0.7564 0.3815 0.8016 0.070 Uiso 0.512(13) 1 calc R U P A 1
H11B H 0.6299 0.2469 0.8298 0.070 Uiso 0.512(13) 1 calc R U P A 1
S2' S 0.9069(12) 0.2379(11) 0.9048(8) 0.0673(15) Uani 0.488(13) 1 d . . P A 2
C30' C 0.7685(10) 0.3036(7) 0.8360(7) 0.063(3) Uani 0.488(13) 1 d . . P A 2
H30A H 0.6793 0.2889 0.8687 0.076 Uiso 0.488(13) 1 calc R U P A 2
H30B H 0.8131 0.4000 0.8220 0.076 Uiso 0.488(13) 1 calc R U P A 2
C31' C 0.7395(10) 0.2145(7) 0.7523(6) 0.061(2) Uani 0.488(13) 1 d . . P A 2
H31A H 0.6893 0.1189 0.7667 0.073 Uiso 0.488(13) 1 calc R U P A 2
H31B H 0.8307 0.2237 0.7233 0.073 Uiso 0.488(13) 1 calc R U P A 2
C12 C 0.4885(3) 0.1904(3) 0.6864(2) 0.0607(8) Uani 1 1 d . . . . .
H12A H 0.4394 0.2535 0.6701 0.073 Uiso 1 1 calc R U . . .
H12B H 0.4573 0.1568 0.7466 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4376(4) 0.0711(3) 0.6198(2) 0.0707(9) Uani 1 1 d . . . . .
H13A H 0.4672 0.1047 0.5595 0.085 Uiso 1 1 calc R U . . .
H13B H 0.3309 0.0329 0.6184 0.085 Uiso 1 1 calc R U . . .
C14 C 0.4006(4) -0.1410(4) 0.7404(3) 0.0818(11) Uani 1 1 d . . . . .
H14A H 0.4551 -0.1868 0.7753 0.098 Uiso 1 1 calc R U . . .
H14B H 0.3886 -0.0704 0.7795 0.098 Uiso 1 1 calc R U . . .
C15 C 0.2535(4) -0.2421(4) 0.7127(2) 0.0759(10) Uani 1 1 d . . . . .
H15A H 0.2664 -0.3110 0.6724 0.091 Uiso 1 1 calc R U . . .
H15B H 0.1993 -0.1953 0.6784 0.091 Uiso 1 1 calc R U . . .
C16 C 0.2028(5) -0.4703(4) 0.8207(3) 0.0967(14) Uani 1 1 d . . . . .
H16A H 0.1508 -0.5228 0.8713 0.116 Uiso 1 1 calc R U . . .
H16B H 0.1726 -0.5288 0.7663 0.116 Uiso 1 1 calc R U . . .
C17 C 0.7075(3) 0.3661(3) 0.63125(19) 0.0549(7) Uani 1 1 d . . . . .
C18 C 0.8526(4) 0.4519(4) 0.6409(2) 0.0769(11) Uani 1 1 d . . . . .
H18A H 0.9112 0.4371 0.6879 0.092 Uiso 1 1 calc R U . . .
C19 C 0.9128(4) 0.5576(4) 0.5840(2) 0.0738(10) Uani 1 1 d . . . . .
H19A H 1.0106 0.6143 0.5943 0.089 Uiso 1 1 calc R U . . .
C20 C 0.8340(3) 0.5834(3) 0.51207(18) 0.0498(7) Uani 1 1 d . . . . .
C21 C 0.6907(3) 0.4946(3) 0.5000(2) 0.0547(7) Uani 1 1 d . . . . .
H21A H 0.6338 0.5071 0.4511 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6292(3) 0.3898(3) 0.5568(2) 0.0554(7) Uani 1 1 d . . . . .
H22A H 0.5320 0.3321 0.5456 0.066 Uiso 1 1 calc R U . . .
C23 C 0.8949(3) 0.6993(3) 0.45365(19) 0.0511(7) Uani 1 1 d . . . . .
C24 C 1.0408(3) 0.9167(3) 0.3905(2) 0.0617(8) Uani 1 1 d . . . . .
C25 C 1.1301(4) 1.0449(4) 0.3610(3) 0.0810(11) Uani 1 1 d . . . . .
H25A H 1.2153 1.0973 0.3942 0.097 Uiso 1 1 calc R U . . .
C26 C 1.0891(5) 1.0907(4) 0.2828(3) 0.0949(14) Uani 1 1 d . . . . .
H26A H 1.1468 1.1766 0.2625 0.114 Uiso 1 1 calc R U . . .
C27 C 0.9656(5) 1.0149(5) 0.2326(3) 0.0932(13) Uani 1 1 d . . . . .
H27A H 0.9411 1.0494 0.1788 0.112 Uiso 1 1 calc R U . . .
C28 C 0.8779(4) 0.8891(5) 0.2607(3) 0.0821(11) Uani 1 1 d . . . . .
H28A H 0.7945 0.8372 0.2260 0.099 Uiso 1 1 calc R U . . .
C29 C 0.9143(3) 0.8397(3) 0.3410(2) 0.0589(8) 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'
S S 0.1246 0.1234 '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
C17 N1 C12 120.4(2) . . ?
C17 N1 C11 117.7(4) . . ?
C12 N1 C11 113.2(3) . . ?
C17 N1 C31' 119.6(4) . . ?
C12 N1 C31' 119.1(4) . . ?
C23 N2 C29 110.6(3) . . ?
C7 S1 C8 100.48(17) . . ?
C15 S3 C16 102.0(2) . . ?
C13 S4 C14 102.15(19) . . ?
C24 S5 C23 89.24(15) . . ?
C2 C1 C6 118.4(4) . . ?
C2 C1 C16 121.1(4) . . ?
C6 C1 C16 120.5(4) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 C7 121.3(4) . . ?
C6 C5 C7 119.9(3) . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 H6A 119.4 . . ?
C1 C6 H6A 119.4 . . ?
C5 C7 S1 114.2(2) . . ?
C5 C7 H7A 108.7 . . ?
S1 C7 H7A 108.7 . . ?
C5 C7 H7B 108.7 . . ?
S1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 S1 108.3(3) . . ?
C9 C8 H8A 110.0 . . ?
S1 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
S1 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C8 C9 S2 123.1(4) . . ?
C8 C9 S2' 109.6(4) . . ?
C8 C9 H9A 106.5 . . ?
S2 C9 H9A 106.5 . . ?
C8 C9 H9B 106.5 . . ?
S2 C9 H9B 106.5 . . ?
H9A C9 H9B 106.5 . . ?
C8 C9 H9C 109.8 . . ?
S2' C9 H9C 109.7 . . ?
C8 C9 H9D 109.7 . . ?
S2' C9 H9D 109.8 . . ?
H9C C9 H9D 108.2 . . ?
C9 S2 C10 102.3(6) . . ?
C11 C10 S2 100.4(5) . . ?
C11 C10 H10A 111.7 . . ?
S2 C10 H10A 111.7 . . ?
C11 C10 H10B 111.7 . . ?
S2 C10 H10B 111.7 . . ?
H10A C10 H10B 109.5 . . ?
C10 C11 N1 109.2(7) . . ?
C10 C11 H11A 109.8 . . ?
N1 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
N1 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C9 S2' C30' 94.0(5) . . ?
C31' C30' S2' 100.6(6) . . ?
C31' C30' H30A 111.6 . . ?
S2' C30' H30A 111.6 . . ?
C31' C30' H30B 111.6 . . ?
S2' C30' H30B 111.6 . . ?
H30A C30' H30B 109.4 . . ?
C30' C31' N1 104.6(7) . . ?
C30' C31' H31A 110.8 . . ?
N1 C31' H31A 110.8 . . ?
C30' C31' H31B 110.8 . . ?
N1 C31' H31B 110.8 . . ?
H31A C31' H31B 108.9 . . ?
N1 C12 C13 115.5(3) . . ?
N1 C12 H12A 108.4 . . ?
C13 C12 H12A 108.4 . . ?
N1 C12 H12B 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 S4 115.2(3) . . ?
C12 C13 H13A 108.5 . . ?
S4 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
S4 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 S4 112.1(3) . . ?
C15 C14 H14A 109.2 . . ?
S4 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
S4 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 S3 114.2(3) . . ?
C14 C15 H15A 108.7 . . ?
S3 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
S3 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C1 C16 S3 115.6(3) . . ?
C1 C16 H16A 108.4 . . ?
S3 C16 H16A 108.4 . . ?
C1 C16 H16B 108.4 . . ?
S3 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
N1 C17 C18 122.3(3) . . ?
N1 C17 C22 122.1(3) . . ?
C18 C17 C22 115.6(3) . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 H18A 118.9 . . ?
C17 C18 H18A 118.9 . . ?
C18 C19 C20 122.1(3) . . ?
C18 C19 H19A 119.0 . . ?
C20 C19 H19A 119.0 . . ?
C19 C20 C21 116.0(3) . . ?
C19 C20 C23 122.5(3) . . ?
C21 C20 C23 121.5(2) . . ?
C22 C21 C20 122.4(3) . . ?
C22 C21 H21A 118.8 . . ?
C20 C21 H21A 118.8 . . ?
C21 C22 C17 121.7(3) . . ?
C21 C22 H22A 119.2 . . ?
C17 C22 H22A 119.2 . . ?
N2 C23 C20 124.3(3) . . ?
N2 C23 S5 115.4(2) . . ?
C20 C23 S5 120.3(2) . . ?
C29 C24 C25 120.7(3) . . ?
C29 C24 S5 109.5(2) . . ?
C25 C24 S5 129.8(3) . . ?
C26 C25 C24 117.8(4) . . ?
C26 C25 H25A 121.1 . . ?
C24 C25 H25A 121.1 . . ?
C25 C26 C27 122.1(4) . . ?
C25 C26 H26A 118.9 . . ?
C27 C26 H26A 118.9 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C29 119.2(4) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
C28 C29 N2 125.3(3) . . ?
C28 C29 C24 119.6(3) . . ?
N2 C29 C24 115.1(3) . . ?
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
N1 C17 1.383(4) . ?
N1 C12 1.448(4) . ?
N1 C11 1.510(10) . ?
N1 C31' 1.510(10) . ?
N2 C23 1.293(4) . ?
N2 C29 1.395(4) . ?
S1 C7 1.813(3) . ?
S1 C8 1.823(3) . ?
S3 C15 1.805(4) . ?
S3 C16 1.806(5) . ?
S4 C13 1.781(4) . ?
S4 C14 1.826(4) . ?
S5 C24 1.723(4) . ?
S5 C23 1.756(3) . ?
C1 C2 1.376(6) . ?
C1 C6 1.395(5) . ?
C1 C16 1.505(6) . ?
C2 C3 1.369(6) . ?
C2 H2A 0.9400 . ?
C3 C4 1.377(6) . ?
C3 H3A 0.9400 . ?
C4 C5 1.376(5) . ?
C4 H4A 0.9400 . ?
C5 C6 1.390(5) . ?
C5 C7 1.497(5) . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.468(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 S2 1.732(11) . ?
C9 S2' 1.876(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
S2 C10 1.945(13) . ?
C10 C11 1.507(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
S2' C30' 1.992(15) . ?
C30' C31' 1.503(14) . ?
C30' H30A 0.9800 . ?
C30' H30B 0.9800 . ?
C31' H31A 0.9800 . ?
C31' H31B 0.9800 . ?
C12 C13 1.515(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.499(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.392(4) . ?
C17 C22 1.400(4) . ?
C18 C19 1.373(4) . ?
C18 H18A 0.9400 . ?
C19 C20 1.383(4) . ?
C19 H19A 0.9400 . ?
C20 C21 1.390(4) . ?
C20 C23 1.461(4) . ?
C21 C22 1.368(4) . ?
C21 H21A 0.9400 . ?
C22 H22A 0.9400 . ?
C24 C29 1.396(5) . ?
C24 C25 1.407(5) . ?
C25 C26 1.364(6) . ?
C25 H25A 0.9400 . ?
C26 C27 1.379(6) . ?
C26 H26A 0.9400 . ?
C27 C28 1.375(5) . ?
C27 H27A 0.9400 . ?
C28 C29 1.392(5) . ?
C28 H28A 0.9400 . ?
