#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/36/4023682.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_4023682
loop_
_publ_author_name
'Wei Jiang'
'Hualei Qian'
'Yan Li'
'Zhaohui Wang'
_publ_section_title
;
 Heteroatom-Annulated Perylenes: Practical Synthesis, Photophysical
 Properties, and Solid-State Packing Arrangement
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7369
_journal_page_last               7372
_journal_paper_doi               10.1021/jo8012622
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C28 H18 O4 S'
_chemical_formula_sum            'C28 H18 O4 S'
_chemical_formula_weight         450.48
_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                106.279(6)
_cell_angle_beta                 106.131(7)
_cell_angle_gamma                90.882(5)
_cell_formula_units_Z            4
_cell_length_a                   9.3222(12)
_cell_length_b                   14.3723(15)
_cell_length_c                   16.7277(18)
_cell_measurement_reflns_used    5251
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      1.5
_cell_volume                     2056.0(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16978
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_correction_T_min  0.9406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0755P)²+3.0107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2006
_reflns_number_gt                6121
_reflns_number_total             8021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8012622_si_001.cif
_cod_data_source_block           shelxl
_cod_database_code               4023682
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
S1 S 0.72741(12) 0.21632(7) 0.45477(7) 0.0292(3) Uani 1 1 d . . .
S2 S 0.66630(12) 0.20741(7) 0.96814(7) 0.0311(3) Uani 1 1 d . . .
O1 O 0.6241(3) 0.89612(19) 0.55845(17) 0.0268(6) Uani 1 1 d . . .
O2 O 0.6264(3) 0.84060(18) 0.41839(17) 0.0259(6) Uani 1 1 d . . .
O3 O 0.9925(3) 0.88008(19) 0.70216(17) 0.0305(7) Uani 1 1 d . . .
O4 O 0.9536(3) 0.90137(18) 0.56945(16) 0.0233(6) Uani 1 1 d . . .
O5 O 0.9892(3) 0.8620(2) 1.0100(2) 0.0373(8) Uani 1 1 d . . .
O6 O 0.8096(3) 0.7923(2) 0.88257(19) 0.0340(7) Uani 1 1 d . . .
O7 O 0.8051(4) 0.8773(2) 1.18985(18) 0.0362(7) Uani 1 1 d . . .
O8 O 0.7134(3) 0.90056(19) 1.05763(18) 0.0303(7) Uani 1 1 d . . .
C1 C 0.6118(4) 0.2973(3) 0.4103(2) 0.0245(8) Uani 1 1 d . . .
C2 C 0.4764(5) 0.2828(3) 0.3443(2) 0.0264(9) Uani 1 1 d . . .
H2 H 0.4289 0.2188 0.3135 0.032 Uiso 1 1 calc R . .
C3 C 0.4119(4) 0.3629(3) 0.3240(2) 0.0246(8) Uani 1 1 d . . .
H3 H 0.3197 0.3522 0.2789 0.029 Uiso 1 1 calc R . .
C4 C 0.4780(4) 0.4601(3) 0.3678(2) 0.0208(8) Uani 1 1 d . . .
C5 C 0.4178(4) 0.5466(3) 0.3511(2) 0.0223(8) Uani 1 1 d . . .
H5 H 0.3244 0.5411 0.3079 0.027 Uiso 1 1 calc R . .
C6 C 0.4928(4) 0.6366(3) 0.3965(2) 0.0206(8) Uani 1 1 d . . .
H6 H 0.4494 0.6920 0.3836 0.025 Uiso 1 1 calc R . .
C7 C 0.6341(4) 0.6513(3) 0.4627(2) 0.0187(7) Uani 1 1 d . . .
C8 C 0.7189(4) 0.7438(3) 0.5114(2) 0.0195(8) Uani 1 1 d . . .
C9 C 0.8533(4) 0.7524(3) 0.5758(2) 0.0187(7) Uani 1 1 d . . .
C10 C 0.9147(4) 0.6686(3) 0.5970(2) 0.0189(7) Uani 1 1 d . . .
C11 C 1.0527(4) 0.6716(3) 0.6633(2) 0.0225(8) Uani 1 1 d . . .
H11 H 1.1074 0.7330 0.6967 0.027 Uiso 1 1 calc R . .
C12 C 1.1082(4) 0.5889(3) 0.6799(2) 0.0231(8) Uani 1 1 d . . .
H12 H 1.2000 0.5942 0.7243 0.028 Uiso 1 1 calc R . .
C13 C 1.0297(4) 0.4946(3) 0.6314(2) 0.0213(8) Uani 1 1 d . . .
C14 C 1.0781(4) 0.4038(3) 0.6420(2) 0.0248(8) Uani 1 1 d . . .
H14 H 1.1699 0.4048 0.6850 0.030 Uiso 1 1 calc R . .
C15 C 0.9984(5) 0.3148(3) 0.5930(2) 0.0258(9) Uani 1 1 d . . .
H15 H 1.0351 0.2560 0.6018 0.031 Uiso 1 1 calc R . .
C16 C 0.8607(4) 0.3129(3) 0.5293(2) 0.0241(8) Uani 1 1 d . . .
C17 C 0.8141(4) 0.4009(3) 0.5183(2) 0.0208(8) Uani 1 1 d . . .
C18 C 0.6780(4) 0.3917(3) 0.4529(2) 0.0200(8) Uani 1 1 d . . .
C19 C 0.6154(4) 0.4742(3) 0.4340(2) 0.0174(7) Uani 1 1 d . . .
C20 C 0.6956(4) 0.5681(3) 0.4823(2) 0.0179(7) Uani 1 1 d . . .
C21 C 0.8335(4) 0.5771(3) 0.5490(2) 0.0186(7) Uani 1 1 d . . .
C22 C 0.8933(4) 0.4912(3) 0.5673(2) 0.0186(7) Uani 1 1 d . . .
C23 C 0.6521(4) 0.8353(3) 0.5002(2) 0.0221(8) Uani 1 1 d . . .
C24 C 0.5529(5) 0.9255(3) 0.4025(3) 0.0305(9) Uani 1 1 d . . .
H24A H 0.6181 0.9861 0.4390 0.037 Uiso 1 1 calc R . .
H24B H 0.4570 0.9276 0.4173 0.037 Uiso 1 1 calc R . .
C25 C 0.5244(5) 0.9167(3) 0.3077(3) 0.0358(10) Uani 1 1 d . . .
H25A H 0.4749 0.9727 0.2950 0.043 Uiso 1 1 calc R . .
H25B H 0.4597 0.8565 0.2723 0.043 Uiso 1 1 calc R . .
H25C H 0.6201 0.9150 0.2940 0.043 Uiso 1 1 calc R . .
C26 C 0.9392(4) 0.8507(3) 0.6238(2) 0.0232(8) Uani 1 1 d . . .
C27 C 1.0294(5) 1.0007(3) 0.6136(3) 0.0288(9) Uani 1 1 d . . .
H27A H 1.0789 1.0213 0.5753 0.035 Uiso 1 1 calc R . .
H27B H 1.1076 1.0013 0.6677 0.035 Uiso 1 1 calc R . .
C28 C 0.9186(5) 1.0707(3) 0.6355(3) 0.0378(11) Uani 1 1 d . . .
H28A H 0.9707 1.1363 0.6648 0.045 Uiso 1 1 calc R . .
H28B H 0.8706 1.0507 0.6741 0.045 Uiso 1 1 calc R . .
H28C H 0.8420 1.0708 0.5818 0.045 Uiso 1 1 calc R . .
C29 C 0.7546(5) 0.2755(3) 0.9184(3) 0.0277(9) Uani 1 1 d . . .
C30 C 0.8241(5) 0.2489(3) 0.8520(3) 0.0302(9) Uani 1 1 d . . .
H30 H 0.8325 0.1823 0.8254 0.036 Uiso 1 1 calc R . .
C31 C 0.8798(4) 0.3211(3) 0.8261(3) 0.0297(9) Uani 1 1 d . . .
H31 H 0.9245 0.3022 0.7802 0.036 Uiso 1 1 calc R . .
C32 C 0.8745(4) 0.4228(3) 0.8642(2) 0.0265(9) Uani 1 1 d . . .
C33 C 0.9328(4) 0.5012(3) 0.8411(2) 0.0264(9) Uani 1 1 d . . .
H33 H 0.9814 0.4868 0.7967 0.032 Uiso 1 1 calc R . .
C34 C 0.9200(4) 0.5961(3) 0.8816(3) 0.0270(9) Uani 1 1 d . . .
H34 H 0.9598 0.6459 0.8642 0.032 Uiso 1 1 calc R . .
C35 C 0.8475(4) 0.6237(3) 0.9502(2) 0.0227(8) Uani 1 1 d . . .
C36 C 0.8300(4) 0.7207(3) 0.9938(2) 0.0220(8) Uani 1 1 d . . .
C37 C 0.7677(4) 0.7426(3) 1.0621(2) 0.0213(8) Uani 1 1 d . . .
C38 C 0.7133(4) 0.6654(3) 1.0899(2) 0.0195(8) Uani 1 1 d . . .
C39 C 0.6407(4) 0.6809(3) 1.1575(2) 0.0216(8) Uani 1 1 d . . .
H39 H 0.6321 0.7459 1.1888 0.026 Uiso 1 1 calc R . .
C40 C 0.5839(4) 0.6062(3) 1.1783(2) 0.0232(8) Uani 1 1 d . . .
H40 H 0.5365 0.6200 1.2231 0.028 Uiso 1 1 calc R . .
C41 C 0.5944(4) 0.5062(3) 1.1334(2) 0.0209(8) Uani 1 1 d . . .
C42 C 0.5387(4) 0.4222(3) 1.1491(2) 0.0241(8) Uani 1 1 d . . .
H42 H 0.4885 0.4313 1.1926 0.029 Uiso 1 1 calc R . .
C43 C 0.5541(4) 0.3286(3) 1.1045(3) 0.0256(9) Uani 1 1 d . . .
H43 H 0.5158 0.2747 1.1174 0.031 Uiso 1 1 calc R . .
C44 C 0.6271(4) 0.3135(3) 1.0397(2) 0.0235(8) Uani 1 1 d . . .
C45 C 0.6817(4) 0.3952(3) 1.0233(2) 0.0198(8) Uani 1 1 d . . .
C46 C 0.7509(4) 0.3751(3) 0.9574(2) 0.0217(8) Uani 1 1 d . . .
C47 C 0.8075(4) 0.4491(3) 0.9323(2) 0.0208(8) Uani 1 1 d . . .
C48 C 0.7945(4) 0.5476(3) 0.9761(2) 0.0197(8) Uani 1 1 d . . .
C49 C 0.7256(4) 0.5691(3) 1.0450(2) 0.0177(7) Uani 1 1 d . . .
C50 C 0.6675(4) 0.4914(3) 1.0686(2) 0.0181(7) Uani 1 1 d . . .
C51 C 0.8861(4) 0.8012(3) 0.9656(3) 0.0275(9) Uani 1 1 d . . .
C52 C 0.8654(6) 0.8554(4) 0.8398(3) 0.0454(12) Uani 1 1 d . . .
H52A H 0.8489 0.8195 0.7776 0.054 Uiso 1 1 calc R . .
H52B H 0.9747 0.8730 0.8673 0.054 Uiso 1 1 calc R . .
C53 C 0.7882(6) 0.9454(3) 0.8466(3) 0.0422(12) Uani 1 1 d . . .
H53A H 0.8277 0.9861 0.8178 0.051 Uiso 1 1 calc R . .
H53B H 0.8055 0.9814 0.9082 0.051 Uiso 1 1 calc R . .
H53C H 0.6802 0.9281 0.8183 0.051 Uiso 1 1 calc R . .
C54 C 0.7636(4) 0.8459(3) 1.1111(3) 0.0255(8) Uani 1 1 d . . .
C55 C 0.7417(5) 1.0065(3) 1.0992(3) 0.0365(11) Uani 1 1 d . . .
H55A H 0.7570 1.0388 1.0568 0.044 Uiso 1 1 calc R . .
H55B H 0.8345 1.0212 1.1489 0.044 Uiso 1 1 calc R . .
C56 C 0.6138(6) 1.0458(3) 1.1309(3) 0.0486(13) Uani 1 1 d . . .
H56A H 0.6357 1.1164 1.1582 0.058 Uiso 1 1 calc R . .
H56B H 0.5997 1.0148 1.1738 0.058 Uiso 1 1 calc R . .
H56C H 0.5222 1.0322 1.0817 0.058 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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
C16 S1 C1 92.49(18) . . ?
C44 S2 C29 92.73(18) . . ?
C23 O2 C24 114.7(3) . . ?
C26 O4 C27 114.3(3) . . ?
C51 O6 C52 117.3(3) . . ?
C54 O8 C55 115.3(3) . . ?
C18 C1 C2 118.4(4) . . ?
C18 C1 S1 108.7(3) . . ?
C2 C1 S1 132.9(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 122.8(4) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C19 C4 C3 117.6(3) . . ?
C19 C4 C5 116.3(3) . . ?
C3 C4 C5 126.1(3) . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 123.0(3) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C20 C7 C6 117.7(3) . . ?
C20 C7 C8 116.9(3) . . ?
C6 C7 C8 125.5(3) . . ?
C9 C8 C7 122.1(3) . . ?
C9 C8 C23 118.3(3) . . ?
C7 C8 C23 119.2(3) . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 C26 120.0(3) . . ?
C10 C9 C26 118.7(3) . . ?
C21 C10 C9 117.2(3) . . ?
C21 C10 C11 118.2(3) . . ?
C9 C10 C11 124.5(3) . . ?
C12 C11 C10 122.3(3) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C22 C13 C14 117.2(3) . . ?
C22 C13 C12 117.1(3) . . ?
C14 C13 C12 125.8(3) . . ?
C15 C14 C13 123.4(4) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C14 C15 C16 118.5(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 118.1(4) . . ?
C17 C16 S1 109.4(3) . . ?
C15 C16 S1 132.5(3) . . ?
C16 C17 C22 123.9(4) . . ?
C16 C17 C18 114.1(3) . . ?
C22 C17 C18 122.0(3) . . ?
C1 C18 C17 115.4(3) . . ?
C1 C18 C19 123.6(3) . . ?
C17 C18 C19 121.0(3) . . ?
C4 C19 C18 118.3(3) . . ?
C4 C19 C20 123.5(3) . . ?
C18 C19 C20 118.3(3) . . ?
C7 C20 C21 121.0(3) . . ?
C7 C20 C19 118.5(3) . . ?
C21 C20 C19 120.5(3) . . ?
C10 C21 C20 121.5(3) . . ?
C10 C21 C22 118.8(3) . . ?
C20 C21 C22 119.7(3) . . ?
C17 C22 C13 118.8(3) . . ?
C17 C22 C21 118.5(3) . . ?
C13 C22 C21 122.7(3) . . ?
O1 C23 O2 124.6(3) . . ?
O1 C23 C8 123.0(3) . . ?
O2 C23 C8 112.4(3) . . ?
O2 C24 C25 107.6(3) . . ?
O2 C24 H24A 110.2 . . ?
C25 C24 H24A 110.2 . . ?
O2 C24 H24B 110.2 . . ?
C25 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 O4 123.8(3) . . ?
O3 C26 C9 124.0(3) . . ?
O4 C26 C9 112.2(3) . . ?
O4 C27 C28 110.5(3) . . ?
O4 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C46 C29 C30 117.9(4) . . ?
C46 C29 S2 109.0(3) . . ?
C30 C29 S2 133.1(3) . . ?
C31 C30 C29 118.7(4) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C32 124.0(4) . . ?
C30 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
C47 C32 C31 117.0(4) . . ?
C47 C32 C33 116.5(4) . . ?
C31 C32 C33 126.5(4) . . ?
C34 C33 C32 121.4(4) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 122.4(4) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C48 C35 C36 118.2(3) . . ?
C48 C35 C34 117.0(4) . . ?
C36 C35 C34 124.7(3) . . ?
C37 C36 C35 122.0(3) . . ?
C37 C36 C51 120.0(4) . . ?
C35 C36 C51 117.9(3) . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 C54 120.3(3) . . ?
C38 C37 C54 119.1(3) . . ?
C49 C38 C39 117.8(3) . . ?
C49 C38 C37 117.7(3) . . ?
C39 C38 C37 124.4(3) . . ?
C40 C39 C38 122.5(3) . . ?
C40 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C39 C40 C41 121.2(3) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C50 C41 C42 117.6(3) . . ?
C50 C41 C40 116.2(3) . . ?
C42 C41 C40 126.2(3) . . ?
C43 C42 C41 123.2(4) . . ?
C43 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?
C42 C43 C44 119.3(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 118.1(4) . . ?
C45 C44 S2 108.9(3) . . ?
C43 C44 S2 133.1(3) . . ?
C46 C45 C44 115.2(3) . . ?
C46 C45 C50 121.4(3) . . ?
C44 C45 C50 123.4(3) . . ?
C45 C46 C47 121.8(3) . . ?
C45 C46 C29 114.2(3) . . ?
C47 C46 C29 124.0(4) . . ?
C46 C47 C32 118.3(4) . . ?
C46 C47 C48 118.6(3) . . ?
C32 C47 C48 123.1(3) . . ?
C35 C48 C47 119.6(3) . . ?
C35 C48 C49 120.3(3) . . ?
C47 C48 C49 120.1(3) . . ?
C38 C49 C50 118.9(3) . . ?
C38 C49 C48 121.2(3) . . ?
C50 C49 C48 119.9(3) . . ?
C41 C50 C45 118.4(3) . . ?
C41 C50 C49 123.4(3) . . ?
C45 C50 C49 118.2(3) . . ?
O5 C51 O6 125.2(4) . . ?
O5 C51 C36 124.7(4) . . ?
O6 C51 C36 110.0(3) . . ?
O6 C52 C53 111.2(4) . . ?
O6 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
O6 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O7 C54 O8 124.1(4) . . ?
O7 C54 C37 123.8(3) . . ?
O8 C54 C37 112.0(3) . . ?
O8 C55 C56 111.3(4) . . ?
O8 C55 H55A 109.4 . . ?
C56 C55 H55A 109.4 . . ?
O8 C55 H55B 109.4 . . ?
C56 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
S1 C16 1.773(4) . ?
S1 C1 1.775(4) . ?
S2 C44 1.768(4) . ?
S2 C29 1.772(4) . ?
O1 C23 1.206(4) . ?
O2 C23 1.346(4) . ?
O2 C24 1.462(4) . ?
O3 C26 1.210(4) . ?
O4 C26 1.346(4) . ?
O4 C27 1.473(4) . ?
O5 C51 1.205(5) . ?
O6 C51 1.342(5) . ?
O6 C52 1.470(5) . ?
O7 C54 1.212(5) . ?
O8 C54 1.345(4) . ?
O8 C55 1.471(5) . ?
C1 C18 1.385(5) . ?
C1 C2 1.394(6) . ?
C2 C3 1.388(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(5) . ?
C3 H3 0.9500 . ?
C4 C19 1.409(5) . ?
C4 C5 1.437(5) . ?
C5 C6 1.366(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.434(5) . ?
C6 H6 0.9500 . ?
C7 C20 1.416(5) . ?
C7 C8 1.434(5) . ?
C8 C9 1.385(5) . ?
C8 C23 1.500(5) . ?
C9 C10 1.432(5) . ?
C9 C26 1.501(5) . ?
C10 C21 1.409(5) . ?
C10 C11 1.437(5) . ?
C11 C12 1.372(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.433(5) . ?
C12 H12 0.9500 . ?
C13 C22 1.407(5) . ?
C13 C14 1.429(5) . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(5) . ?
C17 C22 1.393(5) . ?
C17 C18 1.403(5) . ?
C18 C19 1.405(5) . ?
C19 C20 1.434(5) . ?
C20 C21 1.425(5) . ?
C21 C22 1.437(5) . ?
C24 C25 1.501(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.499(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C46 1.403(5) . ?
C29 C30 1.403(6) . ?
C30 C31 1.376(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.429(6) . ?
C31 H31 0.9500 . ?
C32 C47 1.410(5) . ?
C32 C33 1.435(6) . ?
C33 C34 1.365(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.455(5) . ?
C34 H34 0.9500 . ?
C35 C48 1.412(5) . ?
C35 C36 1.416(5) . ?
C36 C37 1.383(5) . ?
C36 C51 1.504(5) . ?
C37 C38 1.453(5) . ?
C37 C54 1.488(5) . ?
C38 C49 1.402(5) . ?
C38 C39 1.440(5) . ?
C39 C40 1.360(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.441(5) . ?
C40 H40 0.9500 . ?
C41 C50 1.403(5) . ?
C41 C42 1.426(5) . ?
C42 C43 1.375(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.403(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.397(5) . ?
C45 C46 1.393(5) . ?
C45 C50 1.407(5) . ?
C46 C47 1.394(5) . ?
C47 C48 1.424(5) . ?
C48 C49 1.433(5) . ?
C49 C50 1.429(5) . ?
C52 C53 1.481(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 C56 1.492(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
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
_geom_torsion_publ_flag
C16 S1 C1 C18 0.0(3) . . . . ?
C16 S1 C1 C2 179.6(4) . . . . ?
C18 C1 C2 C3 -0.6(6) . . . . ?
S1 C1 C2 C3 179.9(3) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C3 C4 C19 0.5(5) . . . . ?
C2 C3 C4 C5 -179.5(4) . . . . ?
C19 C4 C5 C6 1.2(5) . . . . ?
C3 C4 C5 C6 -178.8(4) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C5 C6 C7 C20 -1.3(5) . . . . ?
C5 C6 C7 C8 179.0(3) . . . . ?
C20 C7 C8 C9 -1.2(5) . . . . ?
C6 C7 C8 C9 178.6(3) . . . . ?
C20 C7 C8 C23 -173.7(3) . . . . ?
C6 C7 C8 C23 6.1(5) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C23 C8 C9 C10 172.6(3) . . . . ?
C7 C8 C9 C26 178.9(3) . . . . ?
C23 C8 C9 C26 -8.6(5) . . . . ?
C8 C9 C10 C21 0.7(5) . . . . ?
C26 C9 C10 C21 -178.1(3) . . . . ?
C8 C9 C10 C11 -179.6(3) . . . . ?
C26 C9 C10 C11 1.6(5) . . . . ?
C21 C10 C11 C12 1.1(5) . . . . ?
C9 C10 C11 C12 -178.7(3) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C11 C12 C13 C22 -0.9(5) . . . . ?
C11 C12 C13 C14 178.8(3) . . . . ?
C22 C13 C14 C15 0.1(5) . . . . ?
C12 C13 C14 C15 -179.6(4) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C14 C15 C16 S1 -179.9(3) . . . . ?
C1 S1 C16 C17 0.1(3) . . . . ?
C1 S1 C16 C15 -178.9(4) . . . . ?
C15 C16 C17 C22 -1.3(6) . . . . ?
S1 C16 C17 C22 179.5(3) . . . . ?
C15 C16 C17 C18 179.0(3) . . . . ?
S1 C16 C17 C18 -0.2(4) . . . . ?
C2 C1 C18 C17 -179.8(3) . . . . ?
S1 C1 C18 C17 -0.2(4) . . . . ?
C2 C1 C18 C19 0.7(6) . . . . ?
S1 C1 C18 C19 -179.6(3) . . . . ?
C16 C17 C18 C1 0.3(5) . . . . ?
C22 C17 C18 C1 -179.5(3) . . . . ?
C16 C17 C18 C19 179.7(3) . . . . ?
C22 C17 C18 C19 0.0(5) . . . . ?
C3 C4 C19 C18 -0.3(5) . . . . ?
C5 C4 C19 C18 179.6(3) . . . . ?
C3 C4 C19 C20 178.9(3) . . . . ?
C5 C4 C19 C20 -1.2(5) . . . . ?
C1 C18 C19 C4 -0.3(5) . . . . ?
C17 C18 C19 C4 -179.7(3) . . . . ?
C1 C18 C19 C20 -179.5(3) . . . . ?
C17 C18 C19 C20 1.1(5) . . . . ?
C6 C7 C20 C21 -178.2(3) . . . . ?
C8 C7 C20 C21 1.6(5) . . . . ?
C6 C7 C20 C19 1.3(5) . . . . ?
C8 C7 C20 C19 -179.0(3) . . . . ?
C4 C19 C20 C7 0.0(5) . . . . ?
C18 C19 C20 C7 179.2(3) . . . . ?
C4 C19 C20 C21 179.4(3) . . . . ?
C18 C19 C20 C21 -1.4(5) . . . . ?
C9 C10 C21 C20 -0.3(5) . . . . ?
C11 C10 C21 C20 179.9(3) . . . . ?
C9 C10 C21 C22 178.8(3) . . . . ?
C11 C10 C21 C22 -1.0(5) . . . . ?
C7 C20 C21 C10 -0.8(5) . . . . ?
C19 C20 C21 C10 179.7(3) . . . . ?
C7 C20 C21 C22 -179.9(3) . . . . ?
C19 C20 C21 C22 0.6(5) . . . . ?
C16 C17 C22 C13 0.8(6) . . . . ?
C18 C17 C22 C13 -179.5(3) . . . . ?
C16 C17 C22 C21 179.5(3) . . . . ?
C18 C17 C22 C21 -0.8(5) . . . . ?
C14 C13 C22 C17 -0.2(5) . . . . ?
C12 C13 C22 C17 179.5(3) . . . . ?
C14 C13 C22 C21 -178.8(3) . . . . ?
C12 C13 C22 C21 0.9(5) . . . . ?
C10 C21 C22 C17 -178.6(3) . . . . ?
C20 C21 C22 C17 0.5(5) . . . . ?
C10 C21 C22 C13 0.0(5) . . . . ?
C20 C21 C22 C13 179.1(3) . . . . ?
C24 O2 C23 O1 -3.0(5) . . . . ?
C24 O2 C23 C8 176.4(3) . . . . ?
C9 C8 C23 O1 -56.2(5) . . . . ?
C7 C8 C23 O1 116.6(4) . . . . ?
C9 C8 C23 O2 124.4(4) . . . . ?
C7 C8 C23 O2 -62.9(4) . . . . ?
C23 O2 C24 C25 -176.5(3) . . . . ?
C27 O4 C26 O3 -5.1(5) . . . . ?
C27 O4 C26 C9 176.6(3) . . . . ?
C8 C9 C26 O3 133.7(4) . . . . ?
C10 C9 C26 O3 -47.4(5) . . . . ?
C8 C9 C26 O4 -47.9(5) . . . . ?
C10 C9 C26 O4 130.9(3) . . . . ?
C26 O4 C27 C28 -86.3(4) . . . . ?
C44 S2 C29 C46 -0.1(3) . . . . ?
C44 S2 C29 C30 179.2(4) . . . . ?
C46 C29 C30 C31 -2.4(6) . . . . ?
S2 C29 C30 C31 178.3(3) . . . . ?
C29 C30 C31 C32 1.4(6) . . . . ?
C30 C31 C32 C47 0.0(6) . . . . ?
C30 C31 C32 C33 178.8(4) . . . . ?
C47 C32 C33 C34 -1.8(5) . . . . ?
C31 C32 C33 C34 179.4(4) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C33 C34 C35 C48 2.2(5) . . . . ?
C33 C34 C35 C36 -179.5(4) . . . . ?
C48 C35 C36 C37 2.2(5) . . . . ?
C34 C35 C36 C37 -176.2(4) . . . . ?
C48 C35 C36 C51 -179.7(3) . . . . ?
C34 C35 C36 C51 1.9(5) . . . . ?
C35 C36 C37 C38 -1.9(5) . . . . ?
C51 C36 C37 C38 -179.9(3) . . . . ?
C35 C36 C37 C54 174.6(3) . . . . ?
C51 C36 C37 C54 -3.4(5) . . . . ?
C36 C37 C38 C49 -0.4(5) . . . . ?
C54 C37 C38 C49 -176.9(3) . . . . ?
C36 C37 C38 C39 -177.0(3) . . . . ?
C54 C37 C38 C39 6.4(5) . . . . ?
C49 C38 C39 C40 -0.4(5) . . . . ?
C37 C38 C39 C40 176.2(3) . . . . ?
C38 C39 C40 C41 0.4(6) . . . . ?
C39 C40 C41 C50 0.7(5) . . . . ?
C39 C40 C41 C42 -179.7(3) . . . . ?
C50 C41 C42 C43 0.4(5) . . . . ?
C40 C41 C42 C43 -179.2(4) . . . . ?
C41 C42 C43 C44 -0.4(6) . . . . ?
C42 C43 C44 C45 0.1(5) . . . . ?
C42 C43 C44 S2 -178.9(3) . . . . ?
C29 S2 C44 C45 0.0(3) . . . . ?
C29 S2 C44 C43 179.0(4) . . . . ?
C43 C44 C45 C46 -179.1(3) . . . . ?
S2 C44 C45 C46 0.1(4) . . . . ?
C43 C44 C45 C50 0.2(5) . . . . ?
S2 C44 C45 C50 179.4(3) . . . . ?
C44 C45 C46 C47 178.4(3) . . . . ?
C50 C45 C46 C47 -0.9(5) . . . . ?
C44 C45 C46 C29 -0.2(5) . . . . ?
C50 C45 C46 C29 -179.5(3) . . . . ?
C30 C29 C46 C45 -179.2(3) . . . . ?
S2 C29 C46 C45 0.2(4) . . . . ?
C30 C29 C46 C47 2.2(6) . . . . ?
S2 C29 C46 C47 -178.4(3) . . . . ?
C45 C46 C47 C32 -179.3(3) . . . . ?
C29 C46 C47 C32 -0.7(6) . . . . ?
C45 C46 C47 C48 0.4(5) . . . . ?
C29 C46 C47 C48 178.9(3) . . . . ?
C31 C32 C47 C46 -0.3(5) . . . . ?
C33 C32 C47 C46 -179.3(3) . . . . ?
C31 C32 C47 C48 -180.0(3) . . . . ?
C33 C32 C47 C48 1.0(5) . . . . ?
C36 C35 C48 C47 178.7(3) . . . . ?
C34 C35 C48 C47 -2.8(5) . . . . ?
C36 C35 C48 C49 -0.3(5) . . . . ?
C34 C35 C48 C49 178.2(3) . . . . ?
C46 C47 C48 C35 -178.3(3) . . . . ?
C32 C47 C48 C35 1.3(5) . . . . ?
C46 C47 C48 C49 0.6(5) . . . . ?
C32 C47 C48 C49 -179.8(3) . . . . ?
C39 C38 C49 C50 -0.6(5) . . . . ?
C37 C38 C49 C50 -177.5(3) . . . . ?
C39 C38 C49 C48 179.1(3) . . . . ?
C37 C38 C49 C48 2.3(5) . . . . ?
C35 C48 C49 C38 -2.0(5) . . . . ?
C47 C48 C49 C38 179.1(3) . . . . ?
C35 C48 C49 C50 177.8(3) . . . . ?
C47 C48 C49 C50 -1.1(5) . . . . ?
C42 C41 C50 C45 -0.1(5) . . . . ?
C40 C41 C50 C45 179.6(3) . . . . ?
C42 C41 C50 C49 178.6(3) . . . . ?
C40 C41 C50 C49 -1.8(5) . . . . ?
C46 C45 C50 C41 179.0(3) . . . . ?
C44 C45 C50 C41 -0.2(5) . . . . ?
C46 C45 C50 C49 0.3(5) . . . . ?
C44 C45 C50 C49 -178.9(3) . . . . ?
C38 C49 C50 C41 1.8(5) . . . . ?
C48 C49 C50 C41 -178.0(3) . . . . ?
C38 C49 C50 C45 -179.6(3) . . . . ?
C48 C49 C50 C45 0.7(5) . . . . ?
C52 O6 C51 O5 6.4(6) . . . . ?
C52 O6 C51 C36 -170.5(4) . . . . ?
C37 C36 C51 O5 64.3(6) . . . . ?
C35 C36 C51 O5 -113.8(5) . . . . ?
C37 C36 C51 O6 -118.7(4) . . . . ?
C35 C36 C51 O6 63.1(4) . . . . ?
C51 O6 C52 C53 -94.4(5) . . . . ?
C55 O8 C54 O7 12.8(6) . . . . ?
C55 O8 C54 C37 -165.0(3) . . . . ?
C36 C37 C54 O7 -130.7(4) . . . . ?
C38 C37 C54 O7 45.9(6) . . . . ?
C36 C37 C54 O8 47.2(5) . . . . ?
C38 C37 C54 O8 -136.3(3) . . . . ?
C54 O8 C55 C56 -91.1(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658746
