#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:14:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180295 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/09/7150963.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_7150963
loop_
_publ_author_name
'Gu, Rong'
'Robeyns, Koen'
'Van Meervelt, Luc'
'Toppet, Suzanne'
'Dehaen, Wim'
_publ_section_title
;
 Facile synthesis of novel indolo[3,2-b]carbazole derivatives and a
 chromogenic-sensing 5,12-dihydroindolo[3,2-b]carbazole
;
_journal_issue                   14
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              2484
_journal_page_last               2487
_journal_paper_doi               10.1039/b807255h
_journal_volume                  6
_journal_year                    2008
_chemical_formula_moiety         'C39 H53 N2 3(C2 H6 O S)'
_chemical_formula_sum            'C45 H71 N2 O3 S3'
_chemical_formula_weight         784.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.789(2)
_cell_angle_beta                 103.990(2)
_cell_angle_gamma                99.109(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0489(3)
_cell_length_b                   9.1351(3)
_cell_length_c                   14.2792(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.67
_cell_measurement_theta_min      3.23
_cell_volume                     1115.71(7)
_computing_cell_refinement       'Bruker SAINT (SAINT, 1997)'
_computing_data_collection       'Bruker SMART (SMART, 1997)'
_computing_data_reduction        'Bruker SAINT (SAINT, 1997)'
_computing_molecular_graphics    'PLUTON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .987
_diffrn_measured_fraction_theta_max .987
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_monochromator  'crossed Goebel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21872
_diffrn_reflns_theta_full        71.67
_diffrn_reflns_theta_max         71.67
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        na
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    1.789
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (SADABS, 1997)'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             427
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         .334
_refine_diff_density_min         -.308
_refine_diff_density_rms         .065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0082P)²+2.8056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                3888
_reflns_number_total             4308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807255h.txt
_cod_data_source_block           wim55
_cod_database_code               7150963
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3419(3) 0.6622(3) 0.10218(19) 0.0217(6) Uani 1 1 d U . .
H1 H 0.2604 0.7029 0.0818 0.026 Uiso 1 1 calc R . .
C2 C 0.4200(4) 0.6679(4) 0.1998(2) 0.0200(6) Uani 1 1 d U . .
C3 C 0.3911(4) 0.7313(4) 0.2869(2) 0.0199(6) Uani 1 1 d U . .
C4 C 0.4956(4) 0.7163(4) 0.3734(2) 0.0201(6) Uani 1 1 d U . .
H4 H 0.4794 0.7577 0.4335 0.024 Uiso 1 1 calc R . .
C5 C 0.6231(4) 0.6444(4) 0.3779(2) 0.0215(7) Uani 1 1 d U . .
C6 C 0.6460(4) 0.5809(4) 0.2909(2) 0.0215(7) Uani 1 1 d U . .
H6 H 0.7301 0.5302 0.2918 0.026 Uiso 1 1 calc R . .
C7 C 0.5454(4) 0.5913(4) 0.2018(2) 0.0205(7) Uani 1 1 d U . .
C8 C 0.5393(4) 0.5342(4) 0.1016(2) 0.0213(7) Uani 1 1 d U A .
C9 C 0.4115(4) 0.5826(4) 0.0416(2) 0.0213(7) Uani 1 1 d U . .
C10 C 0.6307(4) 0.4499(4) 0.0596(2) 0.0224(7) Uani 1 1 d U . .
C11 C 0.2519(4) 0.8071(4) 0.2881(2) 0.0227(7) Uani 1 1 d U . .
C12 C 0.1006(4) 0.6905(4) 0.2427(3) 0.0254(7) Uani 1 1 d U . .
H12A H 0.0978 0.6079 0.2807 0.038 Uiso 1 1 calc R . .
H12B H 0.0964 0.6509 0.1750 0.038 Uiso 1 1 calc R . .
H12C H 0.0112 0.7384 0.2434 0.038 Uiso 1 1 calc R . .
C13 C 0.2568(4) 0.9412(4) 0.2320(3) 0.0269(7) Uani 1 1 d U . .
H13A H 0.1666 0.9876 0.2331 0.040 Uiso 1 1 calc R . .
H13B H 0.2548 0.9059 0.1640 0.040 Uiso 1 1 calc R . .
H13C H 0.3522 1.0155 0.2630 0.040 Uiso 1 1 calc R . .
C14 C 0.2502(4) 0.8694(4) 0.3924(3) 0.0273(7) Uani 1 1 d U . .
H14A H 0.2402 0.7867 0.4297 0.041 Uiso 1 1 calc R . .
H14B H 0.1621 0.9204 0.3897 0.041 Uiso 1 1 calc R . .
H14C H 0.3471 0.9411 0.4243 0.041 Uiso 1 1 calc R . .
C15 C 0.7404(4) 0.6430(4) 0.4756(2) 0.0249(7) Uani 1 1 d U . .
C16 C 0.6815(4) 0.6834(4) 0.5652(3) 0.0306(8) Uani 1 1 d U . .
H16A H 0.5856 0.6128 0.5608 0.046 Uiso 1 1 calc R . .
H16B H 0.6609 0.7858 0.5678 0.046 Uiso 1 1 calc R . .
H16C H 0.7603 0.6777 0.6246 0.046 Uiso 1 1 calc R . .
C17 C 0.8891(4) 0.7577(5) 0.4826(3) 0.0358(9) Uani 1 1 d U . .
H17A H 0.8651 0.8587 0.4836 0.054 Uiso 1 1 calc R . .
H17B H 0.9287 0.7321 0.4259 0.054 Uiso 1 1 calc R . .
H17C H 0.9678 0.7552 0.5428 0.054 Uiso 1 1 calc R . .
C18 C 0.7829(4) 0.4870(4) 0.4793(3) 0.0310(8) Uani 1 1 d U . .
H18A H 0.8603 0.4892 0.5410 0.047 Uiso 1 1 calc R . .
H18B H 0.8259 0.4598 0.4244 0.047 Uiso 1 1 calc R . .
H18C H 0.6897 0.4126 0.4749 0.047 Uiso 1 1 calc R . .
C19 C 0.7530(7) 0.3848(7) 0.1221(4) 0.0194(13) Uani 0.50 1 d PU A 1
H19A H 0.8117 0.4619 0.1793 0.023 Uiso 0.50 1 calc PR A 1
H19B H 0.8266 0.3603 0.0842 0.023 Uiso 0.50 1 calc PR A 1
C20 C 0.6895(8) 0.2425(8) 0.1590(5) 0.0262(14) Uani 0.50 1 d PU A 1
H20A H 0.6276 0.1666 0.1020 0.031 Uiso 0.50 1 calc PR A 1
H20B H 0.6193 0.2677 0.1993 0.031 Uiso 0.50 1 calc PR A 1
C21 C 0.819(3) 0.173(2) 0.2206(17) 0.051(5) Uani 0.50 1 d PU A 1
H21A H 0.8857 0.1428 0.1793 0.061 Uiso 0.50 1 calc PR A 1
H21B H 0.8839 0.2504 0.2757 0.061 Uiso 0.50 1 calc PR A 1
C22 C 0.7546(10) 0.0353(10) 0.2616(7) 0.0354(17) Uani 0.50 1 d PU A 1
H22A H 0.6719 -0.0337 0.2096 0.043 Uiso 0.50 1 calc PR A 1
H22B H 0.8385 -0.0196 0.2853 0.043 Uiso 0.50 1 calc PR A 1
C23 C 0.6900(9) 0.0880(9) 0.3445(6) 0.0245(15) Uani 0.50 1 d PU A 1
H23A H 0.7749 0.1455 0.3992 0.037 Uiso 0.50 1 calc PR A 1
H23B H 0.6376 0.0009 0.3659 0.037 Uiso 0.50 1 calc PR A 1
H23C H 0.6156 0.1520 0.3224 0.037 Uiso 0.50 1 calc PR A 1
S51 S 0.1012(7) 0.3014(8) 0.0100(4) 0.0242(9) Uani 0.50 1 d PDU B 3
O52 O -0.0605(11) 0.2082(17) -0.0136(8) 0.028(2) Uani 0.50 1 d PDU B 3
C53 C 0.1846(18) 0.306(3) 0.1373(8) 0.037(4) Uani 0.50 1 d PDU B 3
H53A H 0.1297 0.3623 0.1755 0.055 Uiso 0.50 1 calc PR B 3
H53B H 0.2944 0.3540 0.1547 0.055 Uiso 0.50 1 calc PR B 3
H53C H 0.1755 0.2026 0.1515 0.055 Uiso 0.50 1 calc PR B 3
C54 C 0.2110(14) 0.1790(15) -0.0339(10) 0.029(3) Uani 0.50 1 d PDU B 3
H54A H 0.2032 0.0886 -0.0032 0.043 Uiso 0.50 1 calc PR B 3
H54B H 0.3200 0.2298 -0.0177 0.043 Uiso 0.50 1 calc PR B 3
H54C H 0.1709 0.1507 -0.1050 0.043 Uiso 0.50 1 calc PR B 3
S61 S 0.8069(5) 0.1253(4) 0.2292(4) 0.0373(9) Uani 0.50 1 d PU C 2
O62 O 0.8608(6) 0.2900(6) 0.2582(4) 0.0374(12) Uani 0.50 1 d PU C 2
C63 C 0.6320(10) 0.0928(10) 0.1330(6) 0.0412(19) Uani 0.50 1 d PU C 2
H63A H 0.5606 0.1536 0.1519 0.062 Uiso 0.50 1 calc PR C 2
H63B H 0.5833 -0.0138 0.1209 0.062 Uiso 0.50 1 calc PR C 2
H63C H 0.6559 0.1207 0.0734 0.062 Uiso 0.50 1 calc PR C 2
C64 C 0.7229(17) 0.0538(17) 0.3182(11) 0.066(4) Uani 0.50 1 d PU C 2
H64A H 0.8051 0.0500 0.3763 0.098 Uiso 0.50 1 calc PR C 2
H64B H 0.6620 -0.0475 0.2914 0.098 Uiso 0.50 1 calc PR C 2
H64C H 0.6549 0.1195 0.3362 0.098 Uiso 0.50 1 calc PR C 2
S71 S 0.0716(7) 0.3029(8) 0.0289(4) 0.0270(10) Uani 0.50 1 d PDU D 4
O72 O -0.0900(10) 0.2129(16) 0.0069(7) 0.026(2) Uani 0.50 1 d PDU D 4
C73 C 0.1589(17) 0.304(2) 0.1555(8) 0.024(3) Uani 0.50 1 d PDU D 4
H73A H 0.1030 0.3571 0.1952 0.036 Uiso 0.50 1 calc PR D 4
H73B H 0.2676 0.3563 0.1725 0.036 Uiso 0.50 1 calc PR D 4
H73C H 0.1540 0.2009 0.1682 0.036 Uiso 0.50 1 calc PR D 4
C74 C 0.1822(15) 0.1825(15) -0.0191(10) 0.040(3) Uani 0.50 1 d PDU D 4
H74A H 0.1633 0.0846 0.0019 0.060 Uiso 0.50 1 calc PR D 4
H74B H 0.2929 0.2276 0.0050 0.060 Uiso 0.50 1 calc PR D 4
H74C H 0.1513 0.1692 -0.0908 0.060 Uiso 0.50 1 calc PR D 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .3331 .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
C9 N1 C2 109.9(3) . . ?
C9 N1 H1 125.0 . . ?
C2 N1 H1 125.0 . . ?
N1 C2 C3 131.1(3) . . ?
N1 C2 C7 107.8(3) . . ?
C3 C2 C7 121.2(3) . . ?
C4 C3 C2 115.5(3) . . ?
C4 C3 C11 121.6(3) . . ?
C2 C3 C11 122.9(3) . . ?
C3 C4 C5 124.7(3) . . ?
C3 C4 H4 117.7 . . ?
C5 C4 H4 117.7 . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 C15 120.0(3) . . ?
C4 C5 C15 121.7(3) . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 C8 131.9(3) . . ?
C2 C7 C8 107.7(3) . . ?
C10 C8 C9 120.8(3) . . ?
C10 C8 C7 133.0(3) . . ?
C9 C8 C7 106.2(3) . . ?
C10 C9 N1 128.4(3) 2_665 . ?
C10 C9 C8 123.2(3) 2_665 . ?
N1 C9 C8 108.4(3) . . ?
C9 C10 C8 116.0(3) 2_665 . ?
C9 C10 C19 122.8(4) 2_665 . ?
C8 C10 C19 120.7(3) . . ?
C3 C11 C14 112.1(3) . . ?
C3 C11 C12 109.2(3) . . ?
C14 C11 C12 107.5(3) . . ?
C3 C11 C13 110.7(3) . . ?
C14 C11 C13 106.6(3) . . ?
C12 C11 C13 110.6(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C18 107.4(3) . . ?
C16 C15 C5 113.7(3) . . ?
C18 C15 C5 110.7(3) . . ?
C16 C15 C17 108.7(3) . . ?
C18 C15 C17 108.4(3) . . ?
C5 C15 C17 107.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 C20 114.1(5) . . ?
C10 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C10 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 C21 113.4(9) . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 113.3(14) . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 108.8(11) . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O52 S51 C54 104.5(7) . . ?
O52 S51 C53 106.2(7) . . ?
C54 S51 C53 97.0(8) . . ?
O62 S61 C64 109.3(6) . . ?
O62 S61 C63 107.8(4) . . ?
C64 S61 C63 96.9(6) . . ?
S61 C63 H63A 109.5 . . ?
S61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
S61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
S61 C64 H64A 109.5 . . ?
S61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
S61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O72 S71 C74 106.1(7) . . ?
O72 S71 C73 106.3(7) . . ?
C74 S71 C73 97.2(7) . . ?
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 C9 1.390(4) . ?
N1 C2 1.392(4) . ?
N1 H1 0.8800 . ?
C2 C3 1.409(5) . ?
C2 C7 1.420(4) . ?
C3 C4 1.398(4) . ?
C3 C11 1.533(4) . ?
C4 C5 1.407(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(5) . ?
C5 C15 1.538(4) . ?
C6 C7 1.398(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.449(5) . ?
C8 C10 1.404(5) . ?
C8 C9 1.427(4) . ?
C9 C10 1.385(5) 2_665 ?
C10 C9 1.385(5) 2_665 ?
C10 C19 1.494(7) . ?
C11 C14 1.534(5) . ?
C11 C12 1.541(5) . ?
C11 C13 1.543(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.530(5) . ?
C15 C18 1.537(5) . ?
C15 C17 1.543(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.539(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.55(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.539(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.504(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
S51 O52 1.509(9) . ?
S51 C54 1.766(11) . ?
S51 C53 1.784(11) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
S61 O62 1.481(6) . ?
S61 C64 1.767(16) . ?
S61 C63 1.785(9) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
S71 O72 1.499(9) . ?
S71 C74 1.784(11) . ?
S71 C73 1.787(10) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
