#------------------------------------------------------------------------------
#$Date: 2024-02-04 12:20:34 +0100 (Sun 04 de Feb de 2024) $
#$Revision: 289376 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/25/7132570.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_7132570
loop_
_publ_author_name
'Nakate, Ashwini K.'
'Kataria, Priyanka'
'Sambherao, Pooja I.'
'Krishna, Gamidi Rama'
'Kontham, Ravindar'
_publ_section_title
;
 Divergent access to polycyclic spiro- and fused-N,O-ketals through
 Bi(OTf)₃-catalyzed [4+2]-annulation of cyclic
 N-sulfonyl ketimines and alkynols.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1144
_journal_page_last               1147
_journal_paper_doi               10.1039/d3cc05599j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C36 H29 N O3 S'
_chemical_formula_weight         555.66
_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_method           SHELXL-2014/7
_audit_update_record
;
2022-07-08 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.185(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5043(18)
_cell_length_b                   8.0564(8)
_cell_length_c                   18.6190(19)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.26
_cell_volume                     2702.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\ f and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            132550
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.261
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.7392
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2016'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0066(7)
_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   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0427
_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)+(0.0409P)²+2.1533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5062
_reflns_number_total             5900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05599j2.cif
_cod_data_source_block           4ob
_cod_depositor_comments
'Adding full bibliography for 7132570--7132573.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7132570
_publcif_datablock.id            {3315b4f3-e337-49df-86d8-fdbe8cfcac09}
_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.
;
_publcif_funding_html
;
;
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
C1 C 0.41428(9) 0.2612(2) 0.49472(9) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.46886(10) 0.2139(2) 0.55574(10) 0.0243(4) Uani 1 1 d . . . . .
H2 H 0.4854 0.1022 0.5628 0.029 Uiso 1 1 calc R U . . .
C3 C 0.49779(10) 0.3370(3) 0.60556(10) 0.0278(4) Uani 1 1 d . . . . .
H3 H 0.5353 0.3098 0.6479 0.033 Uiso 1 1 calc R U . . .
C4 C 0.47296(9) 0.5009(2) 0.59485(10) 0.0255(4) Uani 1 1 d . . . . .
H4 H 0.4940 0.5834 0.6299 0.031 Uiso 1 1 calc R U . . .
C5 C 0.41794(9) 0.5449(2) 0.53366(9) 0.0222(4) Uani 1 1 d . . . . .
H5 H 0.4010 0.6563 0.5267 0.027 Uiso 1 1 calc R U . . .
C6 C 0.38805(9) 0.4223(2) 0.48259(9) 0.0186(3) Uani 1 1 d . . . . .
C7 C 0.33025(8) 0.4378(2) 0.41449(9) 0.0166(3) Uani 1 1 d . . . . .
C8 C 0.29575(9) 0.5750(2) 0.38504(9) 0.0187(3) Uani 1 1 d . . . . .
H8 H 0.3090 0.6778 0.4094 0.022 Uiso 1 1 calc R U . . .
C9 C 0.23647(8) 0.57353(19) 0.31453(9) 0.0168(3) Uani 1 1 d . . . . .
H9 H 0.2586 0.6175 0.2741 0.020 Uiso 1 1 calc R U . . .
C10 C 0.21127(9) 0.39385(19) 0.29510(9) 0.0174(3) Uani 1 1 d . . . . .
H10A H 0.1802 0.3558 0.3287 0.021 Uiso 1 1 calc R U . . .
H10B H 0.1806 0.3901 0.2441 0.021 Uiso 1 1 calc R U . . .
C11 C 0.27747(9) 0.27729(19) 0.30155(9) 0.0169(3) Uani 1 1 d . . . . .
C12 C 0.25781(9) 0.1018(2) 0.26978(9) 0.0192(3) Uani 1 1 d . . . . .
H12A H 0.2041 0.0795 0.2631 0.023 Uiso 1 1 calc R U . . .
H12B H 0.2861 0.0160 0.3027 0.023 Uiso 1 1 calc R U . . .
C13 C 0.28021(9) 0.1041(2) 0.19452(9) 0.0184(3) Uani 1 1 d . . . . .
C14 C 0.34836(9) 0.2191(2) 0.21604(9) 0.0192(3) Uani 1 1 d . . . . .
H14A H 0.3917 0.1579 0.2451 0.023 Uiso 1 1 calc R U . . .
H14B H 0.3616 0.2660 0.1716 0.023 Uiso 1 1 calc R U . . .
C15 C 0.30200(9) -0.0684(2) 0.17101(9) 0.0201(3) Uani 1 1 d . . . . .
C16 C 0.36083(10) -0.1547(2) 0.21531(10) 0.0242(4) Uani 1 1 d . . . . .
H16 H 0.3855 -0.1095 0.2615 0.029 Uiso 1 1 calc R U . . .
C17 C 0.38384(11) -0.3068(2) 0.19263(10) 0.0289(4) Uani 1 1 d . . . . .
H17 H 0.4248 -0.3632 0.2229 0.035 Uiso 1 1 calc R U . . .
C18 C 0.34729(11) -0.3757(2) 0.12626(10) 0.0279(4) Uani 1 1 d . . . . .
H18 H 0.3635 -0.4786 0.1105 0.033 Uiso 1 1 calc R U . . .
C19 C 0.28730(10) -0.2949(2) 0.08303(10) 0.0249(4) Uani 1 1 d . . . . .
H19 H 0.2610 -0.3438 0.0382 0.030 Uiso 1 1 calc R U . . .
C20 C 0.26517(10) -0.1416(2) 0.10500(10) 0.0226(4) Uani 1 1 d . . . . .
H20 H 0.2242 -0.0859 0.0744 0.027 Uiso 1 1 calc R U . . .
C21 C 0.22117(9) 0.1830(2) 0.13234(9) 0.0194(3) Uani 1 1 d . . . . .
C22 C 0.14594(10) 0.1759(2) 0.13063(10) 0.0237(4) Uani 1 1 d . . . . .
H22 H 0.1299 0.1258 0.1705 0.028 Uiso 1 1 calc R U . . .
C23 C 0.09361(10) 0.2408(2) 0.07158(11) 0.0300(4) Uani 1 1 d . . . . .
H23 H 0.0423 0.2346 0.0716 0.036 Uiso 1 1 calc R U . . .
C24 C 0.11553(11) 0.3140(2) 0.01305(11) 0.0320(4) Uani 1 1 d . . . . .
H24 H 0.0797 0.3606 -0.0267 0.038 Uiso 1 1 calc R U . . .
C25 C 0.19018(11) 0.3190(2) 0.01282(11) 0.0314(4) Uani 1 1 d . . . . .
H25 H 0.2059 0.3672 -0.0276 0.038 Uiso 1 1 calc R U . . .
C26 C 0.24211(10) 0.2536(2) 0.07179(10) 0.0253(4) Uani 1 1 d . . . . .
H26 H 0.2932 0.2569 0.0709 0.030 Uiso 1 1 calc R U . . .
C27 C 0.17031(9) 0.68232(19) 0.31910(9) 0.0165(3) Uani 1 1 d . . . . .
C28 C 0.15666(9) 0.7222(2) 0.38647(9) 0.0216(4) Uani 1 1 d . . . . .
H28 H 0.1888 0.6807 0.4300 0.026 Uiso 1 1 calc R U . . .
C29 C 0.09605(10) 0.8235(2) 0.39267(10) 0.0266(4) Uani 1 1 d . . . . .
H29 H 0.0880 0.8490 0.4400 0.032 Uiso 1 1 calc R U . . .
C30 C 0.04921(10) 0.8845(2) 0.33126(10) 0.0257(4) Uani 1 1 d . . . . .
H30 H 0.0094 0.9550 0.3360 0.031 Uiso 1 1 calc R U . . .
C31 C 0.05945(9) 0.8438(2) 0.26042(10) 0.0203(3) Uani 1 1 d . . . . .
C32 C 0.00957(9) 0.9027(2) 0.19578(10) 0.0250(4) Uani 1 1 d . . . . .
H32 H -0.0307 0.9720 0.2003 0.030 Uiso 1 1 calc R U . . .
C33 C 0.01853(10) 0.8615(2) 0.12761(11) 0.0283(4) Uani 1 1 d . . . . .
H33 H -0.0155 0.9012 0.0849 0.034 Uiso 1 1 calc R U . . .
C34 C 0.07841(10) 0.7596(2) 0.12037(10) 0.0268(4) Uani 1 1 d . . . . .
H34 H 0.0843 0.7307 0.0726 0.032 Uiso 1 1 calc R U . . .
C35 C 0.12813(9) 0.7017(2) 0.18130(9) 0.0210(3) Uani 1 1 d . . . . .
H35 H 0.1683 0.6341 0.1752 0.025 Uiso 1 1 calc R U . . .
C36 C 0.12054(9) 0.74136(19) 0.25357(9) 0.0168(3) Uani 1 1 d . . . . .
N1 N 0.31459(7) 0.27791(16) 0.38093(7) 0.0172(3) Uani 1 1 d . . . . .
O1 O 0.42614(7) 0.09197(16) 0.37703(7) 0.0264(3) Uani 1 1 d . . . . .
O2 O 0.33559(8) -0.00483(15) 0.44364(7) 0.0284(3) Uani 1 1 d . . . . .
O3 O 0.32585(6) 0.34717(14) 0.25933(6) 0.0198(3) Uani 1 1 d . . . . .
S1 S 0.37401(2) 0.13326(5) 0.42096(2) 0.01979(11) 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'
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
C6 C1 C2 123.52(17) . . ?
C6 C1 S1 110.77(13) . . ?
C2 C1 S1 125.59(14) . . ?
C3 C2 C1 116.75(17) . . ?
C3 C2 H2 121.6 . . ?
C1 C2 H2 121.6 . . ?
C2 C3 C4 121.26(17) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 120.88(17) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.76(17) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 118.83(16) . . ?
C1 C6 C7 112.32(15) . . ?
C5 C6 C7 128.85(15) . . ?
C8 C7 N1 122.47(15) . . ?
C8 C7 C6 127.89(15) . . ?
N1 C7 C6 109.64(13) . . ?
C7 C8 C9 122.58(15) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C27 112.43(13) . . ?
C8 C9 C10 109.48(13) . . ?
C27 C9 C10 110.49(13) . . ?
C8 C9 H9 108.1 . . ?
C27 C9 H9 108.1 . . ?
C10 C9 H9 108.1 . . ?
C11 C10 C9 111.44(13) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
O3 C11 N1 109.89(12) . . ?
O3 C11 C10 107.78(12) . . ?
N1 C11 C10 104.93(12) . . ?
O3 C11 C12 105.74(12) . . ?
N1 C11 C12 113.62(13) . . ?
C10 C11 C12 114.75(13) . . ?
C11 C12 C13 104.31(13) . . ?
C11 C12 H12A 110.9 . . ?
C13 C12 H12A 110.9 . . ?
C11 C12 H12B 110.9 . . ?
C13 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C21 C13 C15 110.29(13) . . ?
C21 C13 C14 110.25(13) . . ?
C15 C13 C14 111.39(13) . . ?
C21 C13 C12 113.31(13) . . ?
C15 C13 C12 112.82(13) . . ?
C14 C13 C12 98.27(13) . . ?
O3 C14 C13 104.71(12) . . ?
O3 C14 H14A 110.8 . . ?
C13 C14 H14A 110.8 . . ?
O3 C14 H14B 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
C16 C15 C20 118.04(16) . . ?
C16 C15 C13 120.18(15) . . ?
C20 C15 C13 121.76(15) . . ?
C15 C16 C17 120.73(17) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.20(18) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.81(17) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.98(17) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 121.17(17) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C22 C21 C26 117.45(16) . . ?
C22 C21 C13 122.54(15) . . ?
C26 C21 C13 119.81(15) . . ?
C21 C22 C23 121.14(17) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 120.54(18) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.28(18) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 119.89(18) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 121.66(17) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C28 C27 C36 118.95(14) . . ?
C28 C27 C9 120.22(14) . . ?
C36 C27 C9 120.81(14) . . ?
C27 C28 C29 121.65(16) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C28 120.39(16) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.36(16) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 120.90(16) . . ?
C30 C31 C36 119.65(15) . . ?
C32 C31 C36 119.44(16) . . ?
C33 C32 C31 121.05(16) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.86(17) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.88(17) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 121.02(16) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 117.75(15) . . ?
C35 C36 C27 123.30(15) . . ?
C31 C36 C27 118.95(15) . . ?
C7 N1 C11 116.12(13) . . ?
C7 N1 S1 112.87(11) . . ?
C11 N1 S1 123.74(11) . . ?
C14 O3 C11 108.93(12) . . ?
O2 S1 O1 115.44(8) . . ?
O2 S1 N1 110.79(8) . . ?
O1 S1 N1 111.64(7) . . ?
O2 S1 C1 112.22(8) . . ?
O1 S1 C1 111.30(8) . . ?
N1 S1 C1 93.38(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
C1 C6 1.386(2) . ?
C1 C2 1.390(2) . ?
C1 S1 1.7428(18) . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.466(2) . ?
C7 C8 1.330(2) . ?
C7 N1 1.432(2) . ?
C8 C9 1.507(2) . ?
C8 H8 0.9500 . ?
C9 C27 1.524(2) . ?
C9 C10 1.538(2) . ?
C9 H9 1.0000 . ?
C10 C11 1.526(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O3 1.4344(19) . ?
C11 N1 1.481(2) . ?
C11 C12 1.544(2) . ?
C12 C13 1.549(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C21 1.536(2) . ?
C13 C15 1.539(2) . ?
C13 C14 1.542(2) . ?
C14 O3 1.4287(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.392(2) . ?
C15 C20 1.393(2) . ?
C16 C17 1.394(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.386(2) . ?
C21 C26 1.394(2) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.373(2) . ?
C27 C36 1.432(2) . ?
C28 C29 1.413(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.360(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.413(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.421(2) . ?
C31 C36 1.429(2) . ?
C32 C33 1.358(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.410(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.421(2) . ?
C35 H35 0.9500 . ?
N1 S1 1.6580(14) . ?
O1 S1 1.4389(13) . ?
O2 S1 1.4347(13) . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
