#------------------------------------------------------------------------------
#$Date: 2023-11-01 00:57:10 +0200 (Wed, 01 Nov 2023) $
#$Revision: 287174 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/22/7132286.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_7132286
loop_
_publ_author_name
'Bhowmik, arup'
'Naskar, Koushik'
'Roy, Shantonu'
'Karmakar, Sudip'
'Sarkar, Writhabrata'
'Mondal, Imtiaj'
'Sana, Arindam'
'Deb, Indubhusan'
_publ_section_title
;
 A Condition-Tuned Unorthodox Approach to Indole-3-Carboxylic Acids and
 Anthranilic Acids via Carbon Atom Translocation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04443B
_journal_year                    2023
_chemical_formula_moiety         'C2 H6 O S, C36 H20 N4 O4'
_chemical_formula_sum            'C38 H26 N4 O5 S'
_chemical_formula_weight         650.69
_chemical_name_systematic        'N-CONFUSED PORPHYRIN RING'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-10-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2022-10-19 deposited with the CCDC.	2023-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.515(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3315(10)
_cell_length_b                   7.6770(5)
_cell_length_c                   25.9418(17)
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      65.01
_cell_measurement_theta_min      5.81
_cell_volume                     3033.6(3)
_computing_cell_refinement       'Bruker SAINT V8.38A (Bruker AXS)'
_computing_data_collection       'Bruker APEX3 ver.2018.7-2(Bruker AXS)'
_computing_data_reduction        'Bruker SAINT V8.38A (Bruker AXS)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2(Sheldrick 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CPAD area detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'Bruker Photon III'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX3_IMuS Diamond_Photon III (1)'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44102
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        65.176
_diffrn_reflns_theta_max         65.176
_diffrn_reflns_theta_min         5.809
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\ms Diamond'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1042 before and 0.0688 after correction. The Ratio of minimum to maximum transmission is 0.8863. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1352
_exptl_crystal_preparation       'IN DMSO'
_exptl_crystal_recrystallization_method 'SLOW EVAPORATION OF DMSO'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0490
_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)+(0.0720P)²+2.8860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4942
_reflns_number_total             5057
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04443b2.cif
_cod_data_source_block           ab_05_814_0m_a
_cod_database_code               7132286
_shelx_shelxl_version_number     2018/3
_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   0.787
_shelx_estimated_absorpt_t_min   0.640
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30),
  C31(H31), C32(H32), C33(H33), C36(H36)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C38(H38A,H38B,H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
S1 S 0.15994(3) 0.57923(7) 0.38356(2) 0.02487(17) Uani 1 1 d . . . . .
O5O O 0.20399(11) 0.7131(2) 0.35358(6) 0.0342(4) Uani 1 1 d . . . . .
C9 C 0.18255(17) 0.6400(4) 0.45007(9) 0.0344(6) Uani 1 1 d . . . . .
H9A H 0.245089 0.622727 0.461497 0.052 Uiso 1 1 calc R U . . .
H9B H 0.147560 0.567837 0.471149 0.052 Uiso 1 1 calc R U . . .
H9C H 0.167419 0.762910 0.454122 0.052 Uiso 1 1 calc R U . . .
C38 C 0.04686(16) 0.6347(4) 0.37639(11) 0.0404(6) Uani 1 1 d . . . . .
H38A H 0.040033 0.756275 0.386747 0.061 Uiso 1 1 calc R U . . .
H38B H 0.015543 0.558610 0.398413 0.061 Uiso 1 1 calc R U . . .
H38C H 0.022548 0.619894 0.340063 0.061 Uiso 1 1 calc R U . . .
O1 O 0.54221(10) 0.6290(2) 0.39069(6) 0.0301(4) Uani 1 1 d . . . . .
O2 O 0.28889(12) 1.2668(2) 0.47155(6) 0.0369(4) Uani 1 1 d . . . . .
O3 O 0.03762(11) 1.2467(2) 0.24910(7) 0.0382(4) Uani 1 1 d . . . . .
O4 O 0.28688(11) 0.6148(2) 0.16398(6) 0.0311(4) Uani 1 1 d . . . . .
N1 N 0.44987(12) 0.8670(2) 0.39426(7) 0.0239(4) Uani 1 1 d . . . . .
N2 N 0.21109(13) 1.1459(3) 0.39824(7) 0.0265(4) Uani 1 1 d . . . . .
N3 N 0.15449(12) 1.0661(3) 0.23521(7) 0.0269(4) Uani 1 1 d . . . . .
N4 N 0.33575(12) 0.6318(2) 0.25189(7) 0.0243(4) Uani 1 1 d . . . . .
C1 C 0.50727(14) 0.9879(3) 0.42280(7) 0.0189(4) Uani 1 1 d . . . . .
C2 C 0.59808(14) 0.9968(3) 0.43104(8) 0.0212(4) Uani 1 1 d . . . . .
H2 H 0.633707 0.908997 0.418302 0.025 Uiso 1 1 calc R U . . .
C3 C 0.63490(14) 1.1382(3) 0.45853(8) 0.0242(5) Uani 1 1 d . . . . .
H3 H 0.696986 1.148144 0.464591 0.029 Uiso 1 1 calc R U . . .
C4 C 0.58237(15) 1.2670(3) 0.47757(8) 0.0248(5) Uani 1 1 d . . . . .
H4 H 0.609778 1.362406 0.496289 0.030 Uiso 1 1 calc R U . . .
C5 C 0.49207(14) 1.2593(3) 0.46992(8) 0.0228(5) Uani 1 1 d . . . . .
H5 H 0.456842 1.346261 0.483373 0.027 Uiso 1 1 calc R U . . .
C6 C 0.45450(14) 1.1184(3) 0.44161(7) 0.0198(4) Uani 1 1 d . . . . .
C7 C 0.36588(13) 1.0763(2) 0.42343(7) 0.0142(4) Uani 1 1 d . . . . .
C8 C 0.36535(13) 0.9240(3) 0.39541(7) 0.0184(4) Uani 1 1 d . . . . .
H8 H 0.314310 0.867176 0.379345 0.022 Uiso 1 1 calc R U . . .
C10 C 0.28920(15) 1.1700(3) 0.43454(8) 0.0229(5) Uani 1 1 d . . . . .
C11 C 0.20983(14) 1.1367(3) 0.34545(8) 0.0207(4) Uani 1 1 d . . . . .
H11 H 0.260192 1.124524 0.327539 0.025 Uiso 1 1 calc R U . . .
C12 C 0.12544(13) 1.1478(3) 0.32239(7) 0.0163(4) Uani 1 1 d . . . . .
C13 C 0.06903(14) 1.1662(3) 0.36223(8) 0.0214(4) Uani 1 1 d . . . . .
C14 C 0.12308(14) 1.1651(3) 0.40968(8) 0.0213(4) Uani 1 1 d . . . . .
C15 C 0.08682(15) 1.1783(3) 0.45645(9) 0.0256(5) Uani 1 1 d . . . . .
H15 H 0.122958 1.177783 0.488715 0.031 Uiso 1 1 calc R U . . .
C16 C -0.00345(16) 1.1922(3) 0.45434(9) 0.0306(5) Uani 1 1 d . . . . .
H16 H -0.029580 1.200610 0.485750 0.037 Uiso 1 1 calc R U . . .
C17 C -0.05730(15) 1.1940(3) 0.40686(10) 0.0299(5) Uani 1 1 d . . . . .
H17 H -0.119091 1.204010 0.406698 0.036 Uiso 1 1 calc R U . . .
C18 C -0.02191(15) 1.1815(3) 0.36029(9) 0.0255(5) Uani 1 1 d . . . . .
H18 H -0.058281 1.183219 0.328110 0.031 Uiso 1 1 calc R U . . .
C19 C 0.09991(14) 1.1602(3) 0.26684(8) 0.0249(5) Uani 1 1 d . . . . .
C20 C 0.19668(14) 0.9112(3) 0.24857(8) 0.0206(4) Uani 1 1 d . . . . .
H20 H 0.196388 0.852682 0.280814 0.025 Uiso 1 1 calc R U . . .
C21 C 0.23922(12) 0.8550(3) 0.20774(7) 0.0146(4) Uani 1 1 d . . . . .
C22 C 0.22389(13) 0.9781(3) 0.16662(8) 0.0198(4) Uani 1 1 d . . . . .
C23 C 0.17103(13) 1.1108(3) 0.18379(8) 0.0204(4) Uani 1 1 d . . . . .
C24 C 0.14999(14) 1.2579(3) 0.15354(8) 0.0244(5) Uani 1 1 d . . . . .
H24 H 0.114941 1.348703 0.165197 0.029 Uiso 1 1 calc R U . . .
C25 C 0.18202(15) 1.2670(3) 0.10593(8) 0.0267(5) Uani 1 1 d . . . . .
H25 H 0.168165 1.365514 0.084388 0.032 Uiso 1 1 calc R U . . .
C26 C 0.23441(15) 1.1345(3) 0.08861(8) 0.0270(5) Uani 1 1 d . . . . .
H26 H 0.255043 1.144930 0.055570 0.032 Uiso 1 1 calc R U . . .
C27 C 0.25669(14) 0.9890(3) 0.11866(8) 0.0231(5) Uani 1 1 d . . . . .
H27 H 0.292878 0.899894 0.107129 0.028 Uiso 1 1 calc R U . . .
C28 C 0.28665(14) 0.6925(3) 0.20462(8) 0.0212(5) Uani 1 1 d . . . . .
C29 C 0.37244(13) 0.4623(3) 0.25989(8) 0.0190(4) Uani 1 1 d . . . . .
C30 C 0.36476(14) 0.3121(3) 0.22936(8) 0.0212(4) Uani 1 1 d . . . . .
H30 H 0.328677 0.309805 0.197076 0.025 Uiso 1 1 calc R U . . .
C31 C 0.41163(14) 0.1667(3) 0.24786(8) 0.0222(5) Uani 1 1 d . . . . .
H31 H 0.407477 0.062601 0.227953 0.027 Uiso 1 1 calc R U . . .
C32 C 0.46523(14) 0.1700(3) 0.29548(8) 0.0224(5) Uani 1 1 d . . . . .
H32 H 0.496712 0.068077 0.307020 0.027 Uiso 1 1 calc R U . . .
C33 C 0.47329(14) 0.3183(3) 0.32601(8) 0.0209(4) Uani 1 1 d . . . . .
H33 H 0.509629 0.320003 0.358203 0.025 Uiso 1 1 calc R U . . .
C34 C 0.42593(13) 0.4653(3) 0.30765(8) 0.0194(4) Uani 1 1 d . . . . .
C35 C 0.42156(12) 0.6380(2) 0.32783(7) 0.0133(4) Uani 1 1 d . . . . .
C36 C 0.36759(13) 0.7339(3) 0.29306(8) 0.0188(4) Uani 1 1 d . . . . .
H36 H 0.354161 0.853655 0.296913 0.023 Uiso 1 1 calc R U . . .
C37 C 0.47648(13) 0.7049(3) 0.37272(8) 0.0202(4) 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 0.0181 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
O5O S1 C9 105.89(11) . . ?
O5O S1 C38 105.92(12) . . ?
C38 S1 C9 96.83(13) . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S1 C38 H38A 109.5 . . ?
S1 C38 H38B 109.5 . . ?
S1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 N1 C37 125.26(18) . . ?
C8 N1 C1 108.06(17) . . ?
C8 N1 C37 126.40(18) . . ?
C11 N2 C10 124.98(18) . . ?
C11 N2 C14 107.94(18) . . ?
C14 N2 C10 125.82(18) . . ?
C20 N3 C19 125.35(19) . . ?
C20 N3 C23 108.30(18) . . ?
C23 N3 C19 126.27(19) . . ?
C29 N4 C28 125.37(18) . . ?
C36 N4 C28 125.76(18) . . ?
C36 N4 C29 108.02(17) . . ?
C2 C1 N1 131.43(19) . . ?
C2 C1 C6 121.17(19) . . ?
C6 C1 N1 107.30(18) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.5(2) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(2) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 121.4 . . ?
C4 C5 C6 117.2(2) . . ?
C6 C5 H5 121.4 . . ?
C1 C6 C7 106.71(18) . . ?
C5 C6 C1 120.97(19) . . ?
C5 C6 C7 132.2(2) . . ?
C6 C7 C10 126.30(18) . . ?
C8 C7 C6 108.43(18) . . ?
C8 C7 C10 125.18(19) . . ?
N1 C8 C7 109.49(18) . . ?
N1 C8 H8 125.3 . . ?
C7 C8 H8 125.3 . . ?
O2 C10 N2 121.0(2) . . ?
O2 C10 C7 122.8(2) . . ?
C7 C10 N2 116.16(18) . . ?
N2 C11 H11 125.1 . . ?
C12 C11 N2 109.90(18) . . ?
C12 C11 H11 125.1 . . ?
C11 C12 C13 108.10(18) . . ?
C11 C12 C19 125.03(18) . . ?
C13 C12 C19 126.47(18) . . ?
C14 C13 C12 106.76(18) . . ?
C18 C13 C12 131.9(2) . . ?
C18 C13 C14 121.4(2) . . ?
C13 C14 N2 107.30(18) . . ?
C15 C14 N2 132.1(2) . . ?
C15 C14 C13 120.6(2) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.9(2) . . ?
C16 C15 H15 121.1 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.5(2) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(2) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 121.2 . . ?
C17 C18 C13 117.7(2) . . ?
C17 C18 H18 121.2 . . ?
O3 C19 N3 123.1(2) . . ?
O3 C19 C12 121.7(2) . . ?
N3 C19 C12 115.23(18) . . ?
N3 C20 H20 125.5 . . ?
C21 C20 N3 109.07(18) . . ?
C21 C20 H20 125.5 . . ?
C20 C21 C22 108.46(18) . . ?
C20 C21 C28 126.67(18) . . ?
C22 C21 C28 124.73(18) . . ?
C23 C22 C21 107.19(18) . . ?
C27 C22 C21 131.4(2) . . ?
C27 C22 C23 121.2(2) . . ?
C22 C23 N3 106.97(18) . . ?
C24 C23 N3 131.9(2) . . ?
C24 C23 C22 121.0(2) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 C23 117.5(2) . . ?
C25 C24 H24 121.3 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.7(2) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.3(2) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 H27 121.3 . . ?
C26 C27 C22 117.4(2) . . ?
C26 C27 H27 121.3 . . ?
O4 C28 N4 121.9(2) . . ?
O4 C28 C21 121.53(19) . . ?
N4 C28 C21 116.55(17) . . ?
C30 C29 N4 131.74(19) . . ?
C30 C29 C34 121.09(19) . . ?
C34 C29 N4 107.15(18) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 C29 117.5(2) . . ?
C31 C30 H30 121.2 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.3(2) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(2) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 121.3 . . ?
C32 C33 C34 117.41(19) . . ?
C34 C33 H33 121.3 . . ?
C29 C34 C35 106.91(18) . . ?
C33 C34 C29 121.08(19) . . ?
C33 C34 C35 131.97(19) . . ?
C34 C35 C37 125.09(18) . . ?
C36 C35 C34 107.90(17) . . ?
C36 C35 C37 126.26(18) . . ?
N4 C36 H36 125.0 . . ?
C35 C36 N4 110.01(18) . . ?
C35 C36 H36 125.0 . . ?
O1 C37 N1 121.73(19) . . ?
O1 C37 C35 121.4(2) . . ?
N1 C37 C35 116.89(17) . . ?
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 O5O 1.4953(17) . ?
S1 C9 1.783(2) . ?
S1 C38 1.774(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O1 C37 1.211(3) . ?
O2 C10 1.214(3) . ?
O3 C19 1.211(3) . ?
O4 C28 1.212(3) . ?
N1 C1 1.427(3) . ?
N1 C8 1.371(3) . ?
N1 C37 1.442(3) . ?
N2 C10 1.449(3) . ?
N2 C11 1.369(3) . ?
N2 C14 1.422(3) . ?
N3 C19 1.432(3) . ?
N3 C20 1.379(3) . ?
N3 C23 1.427(3) . ?
N4 C28 1.442(3) . ?
N4 C29 1.424(3) . ?
N4 C36 1.369(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.410(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(3) . ?
C6 C7 1.424(3) . ?
C7 C8 1.376(3) . ?
C7 C10 1.435(3) . ?
C8 H8 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.365(3) . ?
C12 C13 1.428(3) . ?
C12 C19 1.453(3) . ?
C13 C14 1.404(3) . ?
C13 C18 1.394(3) . ?
C14 C15 1.394(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.375(3) . ?
C21 C22 1.424(3) . ?
C21 C28 1.451(3) . ?
C22 C23 1.406(3) . ?
C22 C27 1.396(3) . ?
C23 C24 1.392(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(3) . ?
C27 H27 0.9500 . ?
C29 C30 1.396(3) . ?
C29 C34 1.406(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.404(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(3) . ?
C34 C35 1.430(3) . ?
C35 C36 1.368(3) . ?
C35 C37 1.451(3) . ?
C36 H36 0.9500 . ?
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
N1 C1 C2 C3 176.2(2) . . . . ?
N1 C1 C6 C5 -178.02(18) . . . . ?
N1 C1 C6 C7 -1.0(2) . . . . ?
N2 C11 C12 C13 0.4(2) . . . . ?
N2 C11 C12 C19 173.5(2) . . . . ?
N2 C14 C15 C16 -178.5(2) . . . . ?
N3 C20 C21 C22 0.0(2) . . . . ?
N3 C20 C21 C28 -175.84(19) . . . . ?
N3 C23 C24 C25 174.9(2) . . . . ?
N4 C29 C30 C31 178.2(2) . . . . ?
N4 C29 C34 C33 -178.37(18) . . . . ?
N4 C29 C34 C35 -0.5(2) . . . . ?
C1 N1 C8 C7 0.0(2) . . . . ?
C1 N1 C37 O1 25.3(3) . . . . ?
C1 N1 C37 C35 -153.71(18) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C6 C7 C8 1.0(2) . . . . ?
C1 C6 C7 C10 177.79(19) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
C2 C1 C6 C7 175.95(18) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C4 C5 C6 C7 -174.8(2) . . . . ?
C5 C6 C7 C8 177.6(2) . . . . ?
C5 C6 C7 C10 -5.6(4) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C6 C7 C8 N1 -0.6(2) . . . . ?
C6 C7 C10 O2 -20.9(3) . . . . ?
C6 C7 C10 N2 157.97(19) . . . . ?
C8 N1 C1 C2 -175.9(2) . . . . ?
C8 N1 C1 C6 0.6(2) . . . . ?
C8 N1 C37 O1 -148.0(2) . . . . ?
C8 N1 C37 C35 33.0(3) . . . . ?
C8 C7 C10 O2 155.4(2) . . . . ?
C8 C7 C10 N2 -25.7(3) . . . . ?
C10 N2 C11 C12 -168.2(2) . . . . ?
C10 N2 C14 C13 168.0(2) . . . . ?
C10 N2 C14 C15 -13.3(4) . . . . ?
C10 C7 C8 N1 -177.48(18) . . . . ?
C11 N2 C10 O2 138.5(2) . . . . ?
C11 N2 C10 C7 -40.4(3) . . . . ?
C11 N2 C14 C13 0.3(2) . . . . ?
C11 N2 C14 C15 179.1(2) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C11 C12 C13 C18 -179.5(2) . . . . ?
C11 C12 C19 O3 -144.5(2) . . . . ?
C11 C12 C19 N3 34.4(3) . . . . ?
C12 C13 C14 N2 -0.1(2) . . . . ?
C12 C13 C14 C15 -179.01(19) . . . . ?
C12 C13 C18 C17 178.7(2) . . . . ?
C13 C12 C19 O3 27.4(4) . . . . ?
C13 C12 C19 N3 -153.8(2) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 N2 C10 O2 -27.1(3) . . . . ?
C14 N2 C10 C7 154.0(2) . . . . ?
C14 N2 C11 C12 -0.5(2) . . . . ?
C14 C13 C18 C17 -0.5(3) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C13 0.3(3) . . . . ?
C18 C13 C14 N2 179.29(19) . . . . ?
C18 C13 C14 C15 0.4(3) . . . . ?
C19 N3 C20 C21 176.91(19) . . . . ?
C19 N3 C23 C22 -176.76(19) . . . . ?
C19 N3 C23 C24 8.5(4) . . . . ?
C19 C12 C13 C14 -173.2(2) . . . . ?
C19 C12 C13 C18 7.5(4) . . . . ?
C20 N3 C19 O3 -148.1(2) . . . . ?
C20 N3 C19 C12 33.1(3) . . . . ?
C20 N3 C23 C22 0.3(2) . . . . ?
C20 N3 C23 C24 -174.4(2) . . . . ?
C20 C21 C22 C23 0.2(2) . . . . ?
C20 C21 C22 C27 174.9(2) . . . . ?
C20 C21 C28 O4 145.1(2) . . . . ?
C20 C21 C28 N4 -36.9(3) . . . . ?
C21 C22 C23 N3 -0.3(2) . . . . ?
C21 C22 C23 C24 175.12(19) . . . . ?
C21 C22 C27 C26 -174.7(2) . . . . ?
C22 C21 C28 O4 -30.1(3) . . . . ?
C22 C21 C28 N4 147.88(19) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 N3 C19 O3 28.5(4) . . . . ?
C23 N3 C19 C12 -150.4(2) . . . . ?
C23 N3 C20 C21 -0.2(2) . . . . ?
C23 C22 C27 C26 -0.6(3) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C25 C26 C27 C22 0.9(3) . . . . ?
C27 C22 C23 N3 -175.68(18) . . . . ?
C27 C22 C23 C24 -0.3(3) . . . . ?
C28 N4 C29 C30 -7.3(3) . . . . ?
C28 N4 C29 C34 171.04(18) . . . . ?
C28 N4 C36 C35 -171.15(18) . . . . ?
C28 C21 C22 C23 176.12(18) . . . . ?
C28 C21 C22 C27 -9.1(3) . . . . ?
C29 N4 C28 O4 -14.8(3) . . . . ?
C29 N4 C28 C21 167.25(18) . . . . ?
C29 N4 C36 C35 -1.3(2) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C29 C34 C35 C36 -0.2(2) . . . . ?
C29 C34 C35 C37 -170.79(18) . . . . ?
C30 C29 C34 C33 0.2(3) . . . . ?
C30 C29 C34 C35 178.03(18) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
C32 C33 C34 C29 -0.2(3) . . . . ?
C32 C33 C34 C35 -177.4(2) . . . . ?
C33 C34 C35 C36 177.3(2) . . . . ?
C33 C34 C35 C37 6.7(3) . . . . ?
C34 C29 C30 C31 0.0(3) . . . . ?
C34 C35 C36 N4 0.9(2) . . . . ?
C34 C35 C37 O1 14.6(3) . . . . ?
C34 C35 C37 N1 -166.38(18) . . . . ?
C36 N4 C28 O4 153.4(2) . . . . ?
C36 N4 C28 C21 -24.6(3) . . . . ?
C36 N4 C29 C30 -177.2(2) . . . . ?
C36 N4 C29 C34 1.1(2) . . . . ?
C36 C35 C37 O1 -154.2(2) . . . . ?
C36 C35 C37 N1 24.8(3) . . . . ?
C37 N1 C1 C2 9.8(3) . . . . ?
C37 N1 C1 C6 -173.69(18) . . . . ?
C37 N1 C8 C7 174.23(18) . . . . ?
C37 C35 C36 N4 171.36(18) . . . . ?
