#------------------------------------------------------------------------------
#$Date: 2022-08-03 23:52:19 +0200 (Wed 03 de Aug de 2022) $
#$Revision: 277055 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/04/7130470.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_7130470
loop_
_publ_author_name
'Maji, Kakoli'
'Thorve, Pradip Ramdas'
'Rai, Pramod'
'Maji, Biplab'
_publ_section_title
;
 Enantioselective C--H bond functionalization of aromatic ketones with
 1,6-enynes via photoredox/cobalt dual catalysis
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03595B
_journal_year                    2022
_chemical_formula_moiety         'C32 H29 N O3 S'
_chemical_formula_sum            'C32 H29 N O3 S'
_chemical_formula_weight         507.62
_chemical_name_systematic        'KMC KD 273'
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-02
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-02 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                74.3850(10)
_cell_angle_beta                 86.4320(10)
_cell_angle_gamma                89.0320(10)
_cell_formula_units_Z            2
_cell_length_a                   9.92120(10)
_cell_length_b                   10.49310(10)
_cell_length_c                   12.89360(10)
_cell_measurement_reflns_used    16358
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      66.3990
_cell_measurement_theta_min      3.5580
_cell_volume                     1290.23(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00 109.00   0.50    0.20    --   40.33  79.00   6.11  192
  2  ω     78.00 163.00   0.50    0.45    --   96.67  50.00  90.00  170
  3  ω     83.00 164.00   0.50    0.45    --   96.67  33.00 150.00  162
  4  ω     73.00 165.00   0.50    0.45    --   96.67  68.00   0.00  184
  5  ω     14.00 109.00   0.50    0.20    --   40.33  77.00-120.00  190
  6  ω     83.00 164.00   0.50    0.45    --   96.67  33.00-180.00  162
  7  ω     71.00 170.00   0.50    0.45    --   96.67  17.00-120.00  198
  8  ω     82.00 167.00   0.50    0.45    --   96.67  25.00 -60.00  170
  9  ω     70.00 165.00   0.50    0.45    --   96.67  77.00 -60.00  190
 10  ω     83.00 164.00   0.50    0.45    --   96.67  33.00  60.00  162
 11  ω    -26.00  43.00   0.50    0.20    --   40.33 -38.00  60.00  138
 12  ω    -30.00  31.00   0.50    0.20    --   40.33 -25.00   0.00  122
 13  ω    -35.00  24.00   0.50    0.20    --   40.33 -12.00 -60.00  118
 14  ω    -35.00  24.00   0.50    0.20    --   40.33 -12.00-150.00  118
 15  ω     27.00 127.00   0.50    0.45    --   96.67 -87.00-150.00  200
 16  ω     41.00 100.00   0.50    0.20    --   40.33-139.00 -21.00  118
 17  ω     41.00 122.00   0.50    0.45    --   96.67-139.00 -21.00  162
 18  ω     30.00 109.00   0.50    0.45    --   96.67-117.00-150.00  158
 19  ω     30.00 109.00   0.50    0.45    --   96.67-117.00   0.00  158
 20  ω     44.00 127.00   0.50    0.45    --   96.67-145.00  90.00  166
 21  ω     37.00 117.00   0.50    0.45    --   96.67-131.00 152.00  160
 22  ω     37.00  95.00   0.50    0.20    --   40.33-131.00 152.00  116
 23  ω     22.00 106.00   0.50    0.45    --   96.67 -96.00 150.00  168
 24  ω     22.00 106.00   0.50    0.45    --   96.67 -96.00  90.00  168
 25  ω     22.00 106.00   0.50    0.45    --   96.67 -96.00   0.00  168
 26  ω     22.00 106.00   0.50    0.45    --   96.67 -96.00 -90.00  168
 27  ω     28.00 105.00   0.50    0.45    --   96.67 -77.00 -30.00  154
 28  ω     29.00  68.00   0.50    0.45    --   96.67 -59.00  90.00   78
 29  ω     29.00  83.00   0.50    0.45    --   96.67 -68.00 120.00  108
 30  ω     29.00  68.00   0.50    0.45    --   96.67 -59.00 150.00   78
 31  ω     29.00  83.00   0.50    0.45    --   96.67 -68.00  90.00  108
 32  ω     29.00  83.00   0.50    0.45    --   96.67 -68.00  30.00  108
 33  ω     29.00  68.00   0.50    0.45    --   96.67 -59.00   0.00   78
 34  ω     30.00  57.00   0.50    0.45    --   96.67 -50.00  30.00   54
 35  ω     30.00  57.00   0.50    0.45    --   96.67 -50.00 -30.00   54
 36  ω     30.00  57.00   0.50    0.45    --   96.67 -50.00 -90.00   54
 37  ω     30.00  57.00   0.50    0.45    --   96.67 -50.00-120.00   54
 38  ω     29.00  68.00   0.50    0.45    --   96.67 -59.00-150.00   78
 39  ω     29.00  68.00   0.50    0.45    --   96.67 -59.00-180.00   78
 40  ω     11.00  43.00   0.50    0.20    --   40.33  85.00  96.34   64
 41  ω      7.00  35.00   0.50    0.20    --   40.33  94.00  68.82   56
 42  ω     10.00  43.00   0.50    0.20    --   40.33  87.00 -53.39   66
 43  ω     91.00 163.00   0.50    0.45    --   96.67 131.00-136.00  144
 44  ω     85.00 164.00   0.50    0.45    --   96.67 139.00  38.00  158
 45  ω   -106.00 -25.00   0.50    0.20    --  -40.33 -38.00   0.00  162
 46  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 150.00  192
 47  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 120.00  192
 48  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  90.00  192
 49  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  30.00  192
 50  ω   -107.00 -21.00   0.50    0.20    --  -40.33 -50.00 -90.00  172
 51  ω   -107.00 -21.00   0.50    0.20    --  -40.33 -50.00 -60.00  172
 52  ω   -106.00 -25.00   0.50    0.20    --  -40.33 -38.00 120.00  162
 53  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -90.00  192
 54  ω   -109.00 -14.00   0.50    0.20    --  -40.33 -76.00-171.57  190
 55  ω   -107.00 -21.00   0.50    0.20    --  -40.33 -50.00-180.00  172
 56  ω   -153.00 -78.00   0.50    0.45    --  -82.50 -87.00 -90.00  150
 57  ω   -151.00 -56.00   0.50    0.45    --  -82.50 -74.00-136.88  190
 58  ω   -151.00 -63.00   0.50    0.45    --  -82.50-139.00 -21.00  176
 59  ω   -150.00 -69.00   0.50    0.45    --  -82.50-131.00 152.00  162
 60  ω   -151.00 -55.00   0.50    0.45    --  -82.50 -77.00  33.95  192
 61  ω   -149.00 -63.00   0.50    0.45    --  -82.50 -50.00 -30.00  172
 62  ω    -68.00 -14.00   0.50    0.45    --  -82.50  59.00-150.00  108
 63  ω    -31.00  30.00   0.50    0.20    --  -40.33  25.00-120.00  122
 64  ω    -57.00  26.00   0.50    0.20    --  -40.33  50.00 -90.00  166
 65  ω    -57.00 -16.00   0.50    0.45    --  -82.50  50.00 -60.00   82
 66  ω    -57.00 -16.00   0.50    0.45    --  -82.50  50.00  30.00   82
 67  ω    -97.00 -20.00   0.50    0.20    --  -40.33 139.00  38.00  154
 68  ω    -91.00 -15.00   0.50    0.20    --  -40.33 131.00-136.00  152
 69  ω    -91.00 -15.00   0.50    0.45    --  -82.50 131.00-136.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0135030000
_diffrn_orient_matrix_UB_12      -0.0491839000
_diffrn_orient_matrix_UB_13      0.1227447000
_diffrn_orient_matrix_UB_21      -0.1290278000
_diffrn_orient_matrix_UB_22      0.0763644000
_diffrn_orient_matrix_UB_23      0.0190571000
_diffrn_orient_matrix_UB_31      -0.0858783000
_diffrn_orient_matrix_UB_32      -0.1224262000
_diffrn_orient_matrix_UB_33      0.0041553000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22997
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.587
_diffrn_reflns_theta_max         66.587
_diffrn_reflns_theta_min         3.566
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear grayish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.083
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0585
_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)+(0.0513P)²+2.5835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1396
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4358
_reflns_number_total             4508
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03595b2.cif
_cod_data_source_block           kmc-kd-273_1
_cod_database_code               7130470
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O S'
_chemical_oxdiff_usercomment     100K
_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   0.973
_shelx_estimated_absorpt_t_min   0.921
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C24(H24a,H24b), C16(H16a,H16b)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C4(H4), C23(H23), C28(H28), C22(H22), C3(H3), C19(H19),
 C11(H11), C9(H9), C2(H2), C18(H18), C12(H12), C10(H10), C32(H32), C29(H29),
 C26(H26), C31(H31), C30(H30)
2.d Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.721
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
S1 S 0.89489(6) 0.85482(6) 0.71577(5) 0.01833(17) Uani 1 1 d . . . . .
O2 O 0.95121(18) 0.98081(17) 0.65758(14) 0.0219(4) Uani 1 1 d . . . . .
O3 O 0.64627(18) 0.36261(18) 0.65265(14) 0.0241(4) Uani 1 1 d . . . . .
O1 O 0.88085(18) 0.81899(19) 0.83118(14) 0.0253(4) Uani 1 1 d . . . . .
N1 N 0.7438(2) 0.8501(2) 0.67365(16) 0.0210(5) Uani 1 1 d . . . . .
C7 C 0.6381(2) 0.3566(2) 0.7487(2) 0.0187(5) Uani 1 1 d . . . . .
C5 C 0.7792(3) 0.3405(2) 0.9088(2) 0.0195(5) Uani 1 1 d . . . . .
H5 H 0.723387 0.402350 0.929739 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7518(2) 0.2984(2) 0.8181(2) 0.0187(5) Uani 1 1 d . . . . .
C27 C 0.5831(3) 0.9220(2) 0.3398(2) 0.0213(5) Uani 1 1 d . . . . .
C13 C 0.4431(2) 0.5179(2) 0.75294(19) 0.0189(5) Uani 1 1 d . . . . .
C1 C 0.8358(3) 0.2046(2) 0.7886(2) 0.0216(5) Uani 1 1 d . . . . .
H1 H 0.819628 0.177564 0.727450 0.026 Uiso 1 1 calc R U . . .
C4 C 0.8898(3) 0.2897(3) 0.9675(2) 0.0218(5) Uani 1 1 d . . . . .
H4 H 0.909719 0.320098 1.026257 0.026 Uiso 1 1 calc R U . . .
C23 C 1.0621(2) 0.7587(3) 0.5765(2) 0.0200(5) Uani 1 1 d . . . . .
H23 H 1.068196 0.845059 0.532763 0.024 Uiso 1 1 calc R U . . .
C20 C 1.1165(3) 0.5254(3) 0.6078(2) 0.0246(6) Uani 1 1 d . . . . .
C14 C 0.4855(3) 0.6121(2) 0.6443(2) 0.0209(5) Uani 1 1 d . . . . .
H14A H 0.550354 0.567450 0.606798 0.025 Uiso 1 1 calc R U . . .
H14B H 0.406924 0.632542 0.601560 0.025 Uiso 1 1 calc R U . . .
C28 C 0.7100(3) 0.9793(3) 0.3054(2) 0.0242(6) Uani 1 1 d . . . . .
H28 H 0.777806 0.965956 0.353940 0.029 Uiso 1 1 calc R U . . .
C22 C 1.1254(3) 0.6562(3) 0.5439(2) 0.0237(6) Uani 1 1 d . . . . .
H22 H 1.175056 0.674743 0.478032 0.028 Uiso 1 1 calc R U . . .
C3 C 0.9708(3) 0.1939(3) 0.9391(2) 0.0242(6) Uani 1 1 d . . . . .
H3 H 1.043329 0.158492 0.979883 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5137(2) 0.4016(2) 0.80121(19) 0.0181(5) Uani 1 1 d . . . . .
C19 C 1.0427(3) 0.5002(3) 0.7066(2) 0.0249(6) Uani 1 1 d . . . . .
H19 H 1.036197 0.413781 0.750190 0.030 Uiso 1 1 calc R U . . .
C24 C 0.7316(2) 0.8911(3) 0.5556(2) 0.0205(5) Uani 1 1 d . . . . .
H24A H 0.809158 0.862034 0.518334 0.025 Uiso 1 1 calc R U . . .
H24B H 0.723495 0.986439 0.529382 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2739(3) 0.4606(3) 0.9026(2) 0.0235(6) Uani 1 1 d . . . . .
H11 H 0.193597 0.480919 0.935841 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4625(3) 0.3171(3) 0.8981(2) 0.0222(5) Uani 1 1 d . . . . .
H9 H 0.510277 0.241019 0.929733 0.027 Uiso 1 1 calc R U . . .
C2 C 0.9434(3) 0.1512(3) 0.8499(2) 0.0243(6) Uani 1 1 d . . . . .
H2 H 0.997224 0.086545 0.831075 0.029 Uiso 1 1 calc R U . . .
C17 C 0.9889(2) 0.7304(3) 0.6758(2) 0.0198(5) Uani 1 1 d . . . . .
C18 C 0.9792(3) 0.6006(3) 0.7412(2) 0.0234(6) Uani 1 1 d . . . . .
H18 H 0.930242 0.582030 0.807461 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3253(3) 0.5469(3) 0.8075(2) 0.0223(5) Uani 1 1 d . . . . .
H12 H 0.280317 0.625948 0.779313 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3415(3) 0.3441(3) 0.9483(2) 0.0244(6) Uani 1 1 d . . . . .
H10 H 0.306495 0.285318 1.011433 0.029 Uiso 1 1 calc R U . . .
C32 C 0.4839(3) 0.9449(3) 0.2645(2) 0.0256(6) Uani 1 1 d . . . . .
H32 H 0.398533 0.908218 0.285365 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7367(3) 1.0551(3) 0.2010(2) 0.0277(6) Uani 1 1 d . . . . .
H29 H 0.821324 1.093349 0.180034 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6054(3) 0.8238(3) 0.5403(2) 0.0328(7) Uani 1 1 d . . . . .
C21 C 1.1889(3) 0.4154(3) 0.5732(3) 0.0336(7) Uani 1 1 d . . . . .
H21A H 1.195314 0.436034 0.495815 0.050 Uiso 1 1 calc R U . . .
H21B H 1.139678 0.334375 0.602036 0.050 Uiso 1 1 calc R U . . .
H21C H 1.277937 0.405649 0.599460 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6612(3) 0.7296(3) 0.7201(2) 0.0365(7) Uani 1 1 d . . . . .
H16A H 0.713993 0.650831 0.720557 0.044 Uiso 1 1 calc R U . . .
H16B H 0.629009 0.725369 0.793567 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5447(3) 0.8398(3) 0.4482(2) 0.0371(8) Uani 1 1 d . . . . .
H26 H 0.465794 0.791121 0.453835 0.045 Uiso 1 1 calc R U . . .
C31 C 0.5099(3) 1.0206(3) 0.1604(3) 0.0401(8) Uani 1 1 d . . . . .
H31 H 0.442063 1.035829 0.111896 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6377(3) 1.0742(3) 0.1276(3) 0.0418(8) Uani 1 1 d . . . . .
H30 H 0.656535 1.122755 0.056523 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5467(4) 0.7396(3) 0.6507(3) 0.0410(8) Uani 1 1 d . . . . .
H15 H 0.475352 0.791261 0.676581 0.049 Uiso 1 1 calc R U . . .
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
O2 S1 N1 106.41(11) . . ?
O2 S1 C17 108.24(11) . . ?
O1 S1 O2 120.20(11) . . ?
O1 S1 N1 106.67(11) . . ?
O1 S1 C17 108.21(12) . . ?
N1 S1 C17 106.32(11) . . ?
C24 N1 S1 116.59(16) . . ?
C24 N1 C16 108.6(2) . . ?
C16 N1 S1 118.34(19) . . ?
O3 C7 C6 120.1(2) . . ?
O3 C7 C8 121.5(2) . . ?
C8 C7 C6 118.4(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(2) . . ?
C5 C6 C7 121.6(2) . . ?
C1 C6 C7 119.1(2) . . ?
C1 C6 C5 119.2(2) . . ?
C28 C27 C26 125.6(2) . . ?
C32 C27 C28 117.6(2) . . ?
C32 C27 C26 116.8(2) . . ?
C8 C13 C14 124.1(2) . . ?
C12 C13 C14 118.1(2) . . ?
C12 C13 C8 117.8(2) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 C6 120.4(2) . . ?
C2 C1 H1 119.8 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C17 118.9(2) . . ?
C17 C23 H23 120.6 . . ?
C22 C20 C21 121.1(3) . . ?
C19 C20 C22 118.2(2) . . ?
C19 C20 C21 120.6(2) . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.5(2) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.3(2) . . ?
C29 C28 H28 119.4 . . ?
C23 C22 C20 121.6(2) . . ?
C23 C22 H22 119.2 . . ?
C20 C22 H22 119.2 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C13 C8 C7 122.9(2) . . ?
C9 C8 C7 117.0(2) . . ?
C9 C8 C13 119.9(2) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.4(2) . . ?
C18 C19 H19 119.3 . . ?
N1 C24 H24A 111.0 . . ?
N1 C24 H24B 111.0 . . ?
N1 C24 C25 103.8(2) . . ?
H24A C24 H24B 109.0 . . ?
C25 C24 H24A 111.0 . . ?
C25 C24 H24B 111.0 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 H9 119.3 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C23 C17 S1 120.6(2) . . ?
C23 C17 C18 120.6(2) . . ?
C18 C17 S1 118.6(2) . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C13 C12 H12 119.2 . . ?
C11 C12 C13 121.6(2) . . ?
C11 C12 H12 119.2 . . ?
C11 C10 C9 118.7(2) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 C27 121.4(3) . . ?
C31 C32 H32 119.3 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C24 C25 C15 109.5(2) . . ?
C26 C25 C24 126.6(3) . . ?
C26 C25 C15 123.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C16 H16A 110.5 . . ?
N1 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C15 C16 N1 106.2(2) . . ?
C15 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
C27 C26 H26 115.0 . . ?
C25 C26 C27 129.9(3) . . ?
C25 C26 H26 115.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C14 C15 C25 112.7(3) . . ?
C14 C15 H15 108.0 . . ?
C25 C15 H15 108.0 . . ?
C16 C15 C14 117.1(3) . . ?
C16 C15 C25 102.8(2) . . ?
C16 C15 H15 108.0 . . ?
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 O2 1.4358(18) . ?
S1 O1 1.4318(18) . ?
S1 N1 1.631(2) . ?
S1 C17 1.761(3) . ?
O3 C7 1.220(3) . ?
N1 C24 1.478(3) . ?
N1 C16 1.482(3) . ?
C7 C6 1.501(3) . ?
C7 C8 1.501(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(4) . ?
C5 C4 1.388(4) . ?
C6 C1 1.394(4) . ?
C27 C28 1.398(4) . ?
C27 C32 1.397(4) . ?
C27 C26 1.463(4) . ?
C13 C14 1.520(3) . ?
C13 C8 1.409(4) . ?
C13 C12 1.398(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.387(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.384(4) . ?
C23 C17 1.394(4) . ?
C20 C22 1.399(4) . ?
C20 C19 1.392(4) . ?
C20 C21 1.502(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.503(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(4) . ?
C22 H22 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.385(4) . ?
C8 C9 1.394(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.380(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.497(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(4) . ?
C11 C10 1.387(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(4) . ?
C2 H2 0.9300 . ?
C17 C18 1.397(4) . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.375(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(4) . ?
C25 C26 1.334(4) . ?
C25 C15 1.545(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.475(4) . ?
C26 H26 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.390(4) . ?
C30 H30 0.9300 . ?
C15 H15 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
S1 N1 C24 C25 156.42(19) . . . . ?
S1 N1 C16 C15 -167.0(2) . . . . ?
S1 C17 C18 C19 174.41(19) . . . . ?
O2 S1 N1 C24 47.2(2) . . . . ?
O2 S1 N1 C16 179.7(2) . . . . ?
O2 S1 C17 C23 -23.3(2) . . . . ?
O2 S1 C17 C18 162.28(19) . . . . ?
O3 C7 C6 C5 150.1(2) . . . . ?
O3 C7 C6 C1 -26.9(3) . . . . ?
O3 C7 C8 C13 -42.1(3) . . . . ?
O3 C7 C8 C9 132.9(3) . . . . ?
O1 S1 N1 C24 176.67(18) . . . . ?
O1 S1 N1 C16 -50.8(2) . . . . ?
O1 S1 C17 C23 -155.10(19) . . . . ?
O1 S1 C17 C18 30.5(2) . . . . ?
N1 S1 C17 C23 90.6(2) . . . . ?
N1 S1 C17 C18 -83.7(2) . . . . ?
N1 C24 C25 C26 173.5(3) . . . . ?
N1 C24 C25 C15 -1.7(3) . . . . ?
N1 C16 C15 C14 152.0(3) . . . . ?
N1 C16 C15 C25 27.9(3) . . . . ?
C7 C6 C1 C2 178.6(2) . . . . ?
C7 C8 C9 C10 -174.4(2) . . . . ?
C5 C6 C1 C2 1.5(4) . . . . ?
C5 C4 C3 C2 1.7(4) . . . . ?
C6 C7 C8 C13 140.3(2) . . . . ?
C6 C7 C8 C9 -44.7(3) . . . . ?
C6 C5 C4 C3 -2.3(4) . . . . ?
C6 C1 C2 C3 -2.1(4) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C27 C32 C31 C30 1.1(5) . . . . ?
C13 C14 C15 C25 172.3(2) . . . . ?
C13 C14 C15 C16 53.4(4) . . . . ?
C13 C8 C9 C10 0.7(4) . . . . ?
C4 C5 C6 C7 -176.4(2) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C4 C3 C2 C1 0.4(4) . . . . ?
C23 C17 C18 C19 0.0(4) . . . . ?
C20 C19 C18 C17 0.0(4) . . . . ?
C14 C13 C8 C7 -1.3(4) . . . . ?
C14 C13 C8 C9 -176.1(2) . . . . ?
C14 C13 C12 C11 174.7(2) . . . . ?
C28 C27 C32 C31 0.2(4) . . . . ?
C28 C27 C26 C25 15.6(6) . . . . ?
C28 C29 C30 C31 2.2(5) . . . . ?
C22 C23 C17 S1 -174.60(19) . . . . ?
C22 C23 C17 C18 -0.3(4) . . . . ?
C22 C20 C19 C18 0.3(4) . . . . ?
C8 C7 C6 C5 -32.2(3) . . . . ?
C8 C7 C6 C1 150.7(2) . . . . ?
C8 C13 C14 C15 -105.9(3) . . . . ?
C8 C13 C12 C11 -4.1(4) . . . . ?
C8 C9 C10 C11 -2.6(4) . . . . ?
C19 C20 C22 C23 -0.6(4) . . . . ?
C24 N1 C16 C15 -31.1(3) . . . . ?
C24 C25 C26 C27 1.2(6) . . . . ?
C24 C25 C15 C14 -143.3(3) . . . . ?
C24 C25 C15 C16 -16.3(4) . . . . ?
C17 S1 N1 C24 -68.0(2) . . . . ?
C17 S1 N1 C16 64.5(2) . . . . ?
C17 C23 C22 C20 0.6(4) . . . . ?
C12 C13 C14 C15 75.5(3) . . . . ?
C12 C13 C8 C7 177.4(2) . . . . ?
C12 C13 C8 C9 2.6(3) . . . . ?
C12 C11 C10 C9 1.1(4) . . . . ?
C10 C11 C12 C13 2.2(4) . . . . ?
C32 C27 C28 C29 -0.3(4) . . . . ?
C32 C27 C26 C25 -164.4(4) . . . . ?
C32 C31 C30 C29 -2.3(6) . . . . ?
C21 C20 C22 C23 -178.2(2) . . . . ?
C21 C20 C19 C18 177.9(2) . . . . ?
C16 N1 C24 C25 19.6(3) . . . . ?
C26 C27 C28 C29 179.7(3) . . . . ?
C26 C27 C32 C31 -179.8(3) . . . . ?
C26 C25 C15 C14 41.4(5) . . . . ?
C26 C25 C15 C16 168.3(3) . . . . ?
C15 C25 C26 C27 175.8(3) . . . . ?
