#------------------------------------------------------------------------------
#$Date: 2024-04-05 03:10:15 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291041 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/98/7159810.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_7159810
loop_
_publ_author_name
'Yamaguchi, Ayuta'
'Obiya, Naoki'
'Arichi, Norihito'
'Oishi, Shinya'
'Ohno, Hiroaki'
'Inuki, Shinsuke'
_publ_section_title
;
 Synthesis of labionin and avionin precursors via a
 nitrogen-centred-radical-triggered 1,5-HAT reaction of Tris derivatives.
;
_journal_issue                   10
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2049
_journal_page_last               2055
_journal_paper_doi               10.1039/d3ob02037a
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C21 H32 N2 O7 S'
_chemical_formula_sum            'C21 H32 N2 O7 S'
_chemical_formula_weight         456.54
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-29
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2023-12-13 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8319(2)
_cell_length_b                   10.57530(10)
_cell_length_c                   12.59590(10)
_cell_measurement_reflns_used    20801
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.7700
_cell_measurement_theta_min      3.5280
_cell_volume                     2236.56(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  93.00   0.50    0.50    --    5.00  60.00 120.00  108
  2  ω    -76.00 -38.00   0.50    0.50    --    5.00  60.00 150.00   76
  3  ω     27.00  93.00   0.50    0.50    --    5.00  50.00   0.00  132
  4  ω     51.00  94.00   0.50    0.50    --    5.00  60.00  90.00   86
  5  ω    -75.00 -29.00   0.50    0.50    --  -46.70  50.00 150.00   92
  6  ω    -10.00  42.00   0.50    0.50    --  -46.70  15.00 175.90  104
  7  ω     -2.00  42.00   0.50    0.50    --  -46.70  30.00 150.00   88
  8  ω   -136.00 -75.00   0.50    0.50    --  -46.70  20.00 150.00  122
  9  ω    -60.00 -33.00   0.50    0.50    --  -46.70  20.00 150.00   54
 10  ω    -33.00  -8.00   0.50    0.50    --  -97.40  25.00 179.53   50
 11  ω   -138.00-112.00   0.50    0.50    --  -97.40  46.00  -3.22   52
 12  ω   -187.00-153.00   0.50    0.50    --  -97.40  46.00  -3.22   68
 13  ω    -47.00 -21.00   0.50    0.50    --  -97.40  46.00  -3.22   52
 14  ω   -166.00-140.00   0.50    0.50    --  -97.40  41.00  -7.93   52
 15  ω   -125.00 -98.00   0.50    0.50    --  -97.40  25.00 179.53   54
 16  ω    -49.00  -8.00   0.50    0.50    --  -97.40   5.00 175.12   82
 17  ω    -60.00 -10.00   0.50    0.50    --  -97.40  27.00  -7.07  100
 18  ω   -187.00 -64.00   0.50    0.50    --  -97.40   0.00   0.00  246
 19  ω   -125.00 -90.00   0.50    0.50    --  -97.40  27.00  -7.07   70
 20  ω    -52.00  -8.00   0.50    0.50    --  -97.40  43.00 178.01   88
 21  ω    -33.00  -8.00   0.50    0.50    --  -97.40  34.00 178.98   50
 22  ω    -69.00 -27.00   0.50    0.50    --  -97.40  50.00  -7.16   84
 23  ω   -139.00  -8.00   0.50    0.50    --  -97.40  40.00  60.00  262
 24  ω   -185.00 -90.00   0.50    0.50    --  -97.40  10.00   0.00  190
 25  ω    -42.00  -8.00   0.50    0.50    --  -97.40  10.00   0.00   68
 26  ω   -187.00-129.00   0.50    0.50    --  -97.40  27.00  -7.07  116
 27  ω   -187.00 -82.00   0.50    0.50    --  -97.40  50.00  -7.16  210
 28  ω    -48.00  -9.00   0.50    0.50    --  -97.40  40.00  30.00   78
 29  ω    -60.00 -26.00   0.50    0.50    --  -97.40  50.00  90.00   68
 30  ω   -142.00  -8.00   0.50    0.50    --  -97.40   0.00 150.00  268
 31  ω    -33.00  -8.00   0.50    0.50    --  -97.40  41.00  -7.93   50
 32  ω    -43.00  -9.00   0.50    0.50    --  -97.40  13.00 177.55   68
 33  ω   -187.00-161.00   0.50    0.50    --  -97.40  18.00  -6.05   52
 34  ω   -185.00-113.00   0.50    0.50    --  -97.40  43.00 178.01  144
 35  ω    -35.00 -10.00   0.50    0.50    --  -97.40  25.00 175.99   50
 36  ω   -146.00-108.00   0.50    0.50    --  -97.40   5.00 175.12   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0854588000
_diffrn_orient_matrix_UB_12      -0.0278510000
_diffrn_orient_matrix_UB_13      -0.0458815000
_diffrn_orient_matrix_UB_21      0.0308450000
_diffrn_orient_matrix_UB_22      -0.1133480000
_diffrn_orient_matrix_UB_23      -0.0619290000
_diffrn_orient_matrix_UB_31      -0.0128845000
_diffrn_orient_matrix_UB_32      -0.0870900000
_diffrn_orient_matrix_UB_33      0.0953789000
_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  0.0383
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24384
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.202
_diffrn_reflns_theta_min         4.942
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0063(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0351
_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)+(0.0483P)²+1.2927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4335
_reflns_number_total             4358
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob02037a2.cif
_cod_data_source_block           exp_231_auto
_cod_depositor_comments
'Adding full bibliography for 7159810--7159811.cif.'
_cod_database_code               7159810
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C21H32N2O7S
_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   0.851
_shelx_estimated_absorpt_t_min   0.851
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00B(H00B), C00N(H00N)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00C,H00D), C00I(H00E,H00H), C00R(H00U,H00V)
2.c Aromatic/amide H refined with riding coordinates:
 N00A(H00A), C00F(H00F), C00G(H00G), C00J(H00J), C00P(H00Q)
2.d Idealised Me refined as rotating group:
 C00L(H00I,H00K,H00L), C00O(H00M,H00O,H00P), C00Q(H00R,H00S,H00T), C00S(H00W,
 H00X,H00Y), C00T(H00Z,H,HA), C00V(H00,HB,HC)
2.e Idealised tetrahedral OH refined as rotating group:
 O008(H008)
;
_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 1.283
_oxdiff_exptl_absorpt_empirical_full_min 0.728
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
S001 S 0.68864(2) 0.51899(3) 0.91361(2) 0.01822(11) Uani 1 1 d . . . . .
O002 O 0.65848(5) 0.84857(8) 0.92224(7) 0.0167(2) Uani 1 1 d . . . . .
O003 O 0.75141(6) 0.56261(9) 0.98749(7) 0.0232(2) Uani 1 1 d . . . . .
O004 O 0.84655(5) 0.70296(9) 0.59604(7) 0.0188(2) Uani 1 1 d . . . . .
O005 O 0.84461(6) 0.81504(10) 0.74984(8) 0.0237(2) Uani 1 1 d . . . . .
O006 O 0.63995(6) 1.00839(9) 0.79588(7) 0.0190(2) Uani 1 1 d . . . . .
O007 O 0.62473(6) 0.44462(10) 0.94957(8) 0.0265(2) Uani 1 1 d . . . . .
O008 O 0.49202(6) 0.77175(11) 0.88592(9) 0.0295(2) Uani 1 1 d . . . . .
H008 H 0.535835 0.795396 0.915366 0.044 Uiso 1 1 calc R U . . .
N009 N 0.64921(6) 0.64523(10) 0.85835(8) 0.0167(2) Uani 1 1 d . . . . .
N00A N 0.73081(6) 0.73353(10) 0.66703(8) 0.0163(2) Uani 1 1 d . . . . .
H00A H 0.711980 0.676922 0.620634 0.020 Uiso 1 1 calc R U . . .
C00B C 0.69309(8) 0.76167(12) 0.84995(10) 0.0152(3) Uani 1 1 d . . . . .
H00B H 0.751375 0.749386 0.868082 0.018 Uiso 1 1 calc R U . . .
C00C C 0.67559(7) 0.80090(12) 0.73226(10) 0.0160(3) Uani 1 1 d . . . . .
C00D C 0.68067(8) 0.94416(12) 0.71612(10) 0.0182(3) Uani 1 1 d . . . . .
H00C H 0.737200 0.970718 0.720143 0.022 Uiso 1 1 calc R U . . .
H00D H 0.656408 0.966776 0.644767 0.022 Uiso 1 1 calc R U . . .
C00E C 0.73256(8) 0.42947(12) 0.81499(10) 0.0176(3) Uani 1 1 d . . . . .
C00F C 0.84823(8) 0.36929(13) 0.72738(11) 0.0221(3) Uani 1 1 d . . . . .
H00F H 0.903458 0.378527 0.718154 0.027 Uiso 1 1 calc R U . . .
C00G C 0.68704(8) 0.34137(13) 0.75523(11) 0.0202(3) Uani 1 1 d . . . . .
H00G H 0.631975 0.331485 0.765285 0.024 Uiso 1 1 calc R U . . .
C00H C 0.81065(8) 0.75679(12) 0.67678(10) 0.0174(3) Uani 1 1 d . . . . .
C00I C 0.59089(8) 0.75084(13) 0.70602(10) 0.0186(3) Uani 1 1 d . . . . .
H00E H 0.584635 0.722359 0.631026 0.022 Uiso 1 1 calc R U . . .
H00H H 0.551394 0.818304 0.716341 0.022 Uiso 1 1 calc R U . . .
C00J C 0.81299(8) 0.44498(13) 0.80056(11) 0.0216(3) Uani 1 1 d . . . . .
H00J H 0.843432 0.506635 0.840316 0.026 Uiso 1 1 calc R U . . .
C00K C 0.93278(8) 0.72251(13) 0.58703(10) 0.0193(3) Uani 1 1 d . . . . .
C00L C 0.98051(8) 0.66024(15) 0.67984(12) 0.0251(3) Uani 1 1 d . . . . .
H00I H 0.969548 0.703243 0.746162 0.038 Uiso 1 1 calc R U . . .
H00K H 1.037464 0.666292 0.668971 0.038 Uiso 1 1 calc R U . . .
H00L H 0.965258 0.571050 0.684184 0.038 Uiso 1 1 calc R U . . .
C00M C 0.80408(8) 0.27962(12) 0.66688(10) 0.0195(3) Uani 1 1 d . . . . .
C00N C 0.57787(8) 0.63911(13) 0.78154(10) 0.0191(3) Uani 1 1 d . . . . .
H00N H 0.577802 0.557733 0.741104 0.023 Uiso 1 1 calc R U . . .
C00O C 0.95126(9) 0.86268(14) 0.57789(13) 0.0270(3) Uani 1 1 d . . . . .
H00M H 0.914075 0.901163 0.523872 0.040 Uiso 1 1 calc R U . . .
H00O H 1.005911 0.873374 0.557231 0.040 Uiso 1 1 calc R U . . .
H00P H 0.945693 0.903848 0.646677 0.040 Uiso 1 1 calc R U . . .
C00P C 0.72316(8) 0.26818(13) 0.68078(11) 0.0206(3) Uani 1 1 d . . . . .
H00Q H 0.692105 0.209354 0.638676 0.025 Uiso 1 1 calc R U . . .
C00Q C 0.75678(8) 1.01945(13) 0.92215(11) 0.0216(3) Uani 1 1 d . . . . .
H00R H 0.772717 1.008791 0.997961 0.032 Uiso 1 1 calc R U . . .
H00S H 0.763574 1.108096 0.902011 0.032 Uiso 1 1 calc R U . . .
H00T H 0.790052 0.965680 0.880013 0.032 Uiso 1 1 calc R U . . .
C00R C 0.50125(8) 0.65088(14) 0.83886(12) 0.0251(3) Uani 1 1 d . . . . .
H00U H 0.455178 0.634649 0.787410 0.030 Uiso 1 1 calc R U . . .
H00V H 0.501110 0.585392 0.895005 0.030 Uiso 1 1 calc R U . . .
C00S C 0.61538(9) 1.05059(14) 0.97234(11) 0.0238(3) Uani 1 1 d . . . . .
H00W H 0.560091 1.025630 0.953626 0.036 Uiso 1 1 calc R U . . .
H00X H 0.620940 1.142037 0.962696 0.036 Uiso 1 1 calc R U . . .
H00Y H 0.629789 1.028608 1.046796 0.036 Uiso 1 1 calc R U . . .
C00T C 0.94637(9) 0.65448(16) 0.48376(12) 0.0282(3) Uani 1 1 d . . . . .
H00Z H 0.929288 0.566227 0.488796 0.042 Uiso 1 1 calc R U . . .
H H 1.003111 0.657305 0.471004 0.042 Uiso 1 1 calc R U . . .
HA H 0.915483 0.696001 0.424793 0.042 Uiso 1 1 calc R U . . .
C00U C 0.66991(8) 0.98186(12) 0.90117(10) 0.0177(3) Uani 1 1 d . . . . .
C00V C 0.84404(9) 0.19738(14) 0.58894(12) 0.0268(3) Uani 1 1 d . . . . .
H00 H 0.842272 0.239422 0.519474 0.040 Uiso 1 1 calc R U . . .
HB H 0.816233 0.116073 0.581930 0.040 Uiso 1 1 calc R U . . .
HC H 0.899619 0.183106 0.614652 0.040 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
O003 S001 N009 105.88(6) . . ?
O003 S001 C00E 107.66(6) . . ?
O007 S001 O003 120.47(6) . . ?
O007 S001 N009 107.07(6) . . ?
O007 S001 C00E 106.81(6) . . ?
N009 S001 C00E 108.53(6) . . ?
C00B O002 C00U 116.01(9) . . ?
C00H O004 C00K 119.63(10) . . ?
C00U O006 C00D 114.13(10) . . ?
C00B N009 S001 122.43(9) . . ?
C00B N009 C00N 112.50(10) . . ?
C00N N009 S001 121.92(9) . . ?
C00H N00A C00C 121.40(11) . . ?
O002 C00B C00C 112.04(10) . . ?
N009 C00B O002 105.39(10) . . ?
N009 C00B C00C 103.59(10) . . ?
N00A C00C C00B 108.71(10) . . ?
N00A C00C C00D 111.24(10) . . ?
N00A C00C C00I 109.10(10) . . ?
C00D C00C C00B 112.56(10) . . ?
C00D C00C C00I 111.85(11) . . ?
C00I C00C C00B 103.02(10) . . ?
O006 C00D C00C 110.07(10) . . ?
C00G C00E S001 119.83(10) . . ?
C00J C00E S001 119.30(10) . . ?
C00J C00E C00G 120.84(12) . . ?
C00J C00F C00M 121.26(13) . . ?
C00P C00G C00E 119.17(12) . . ?
O004 C00H N00A 110.36(11) . . ?
O005 C00H O004 125.04(12) . . ?
O005 C00H N00A 124.58(12) . . ?
C00C C00I C00N 107.55(10) . . ?
C00F C00J C00E 119.07(12) . . ?
O004 C00K C00L 110.42(11) . . ?
O004 C00K C00O 110.44(11) . . ?
O004 C00K C00T 101.97(10) . . ?
C00O C00K C00L 112.36(12) . . ?
C00T C00K C00L 110.50(12) . . ?
C00T C00K C00O 110.68(12) . . ?
C00F C00M C00V 120.20(13) . . ?
C00P C00M C00F 118.58(12) . . ?
C00P C00M C00V 121.22(12) . . ?
N009 C00N C00I 102.96(10) . . ?
N009 C00N C00R 111.01(11) . . ?
C00R C00N C00I 112.99(11) . . ?
C00G C00P C00M 121.04(12) . . ?
O008 C00R C00N 113.02(11) . . ?
O002 C00U C00Q 111.14(11) . . ?
O002 C00U C00S 105.35(10) . . ?
O006 C00U O002 108.76(10) . . ?
O006 C00U C00Q 112.74(11) . . ?
O006 C00U C00S 105.62(11) . . ?
C00S C00U C00Q 112.79(11) . . ?
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
S001 O003 1.4342(10) . ?
S001 O007 1.4315(11) . ?
S001 N009 1.6255(11) . ?
S001 C00E 1.7650(13) . ?
O002 C00B 1.4448(15) . ?
O002 C00U 1.4497(15) . ?
O004 C00H 1.3454(15) . ?
O004 C00K 1.4783(15) . ?
O005 C00H 1.2162(16) . ?
O006 C00D 1.4274(15) . ?
O006 C00U 1.4134(16) . ?
O008 C00R 1.4221(18) . ?
N009 C00B 1.4436(16) . ?
N009 C00N 1.4895(16) . ?
N00A C00C 1.4675(16) . ?
N00A C00H 1.3631(17) . ?
C00B C00C 1.5476(17) . ?
C00C C00D 1.5318(18) . ?
C00C C00I 1.5349(18) . ?
C00E C00G 1.3931(19) . ?
C00E C00J 1.388(2) . ?
C00F C00J 1.385(2) . ?
C00F C00M 1.3973(19) . ?
C00G C00P 1.3887(19) . ?
C00I C00N 1.5422(18) . ?
C00K C00L 1.5211(19) . ?
C00K C00O 1.521(2) . ?
C00K C00T 1.5178(19) . ?
C00M C00P 1.391(2) . ?
C00M C00V 1.5051(19) . ?
C00N C00R 1.5267(19) . ?
C00Q C00U 1.5205(19) . ?
C00S C00U 1.5133(18) . ?
