#------------------------------------------------------------------------------
#$Date: 2021-01-07 05:52:02 +0100 (Thu 07 de Jan de 2021) $
#$Revision: 260682 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/78/7157839.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_7157839
loop_
_publ_author_name
'Gao, Yang'
'Song, Xue'
'Yan, Ru-Jie'
'Du, Wei'
'Chen, Ying-Chun'
_publ_section_title
;
 Asymmetric β,γ'-regioselective [4 + 3] and [4 + 2] annulations of
 α-vinylenals via cascade iminium ion-dienamine catalysis.
;
_journal_issue                   1
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              151
_journal_page_last               155
_journal_paper_doi               10.1039/d0ob02068k
_journal_volume                  19
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H20 N2 O2 S'
_chemical_formula_sum            'C24 H20 N2 O2 S'
_chemical_formula_weight         400.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-09-16
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2020-10-10 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.193(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1897(3)
_cell_length_b                   12.2546(5)
_cell_length_c                   10.5538(4)
_cell_measurement_reflns_used    4400
_cell_measurement_temperature    295.1(4)
_cell_measurement_theta_max      71.0680
_cell_measurement_theta_min      4.1960
_cell_volume                     1059.19(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.1(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_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    -53.00  33.00   1.00    1.00    --  -34.98  57.00-180.00   86
  2  ω    -73.00  37.00   1.00    1.00    --  -34.98  19.00  90.00  110
  3  ω     16.00 103.00   1.00    1.00    --   34.98  57.00 -60.00   87
  4  ω     23.00  90.00   1.00    1.00    --   34.98-125.00 -30.00   67
  5  ω    -36.00  57.00   1.00    1.00    --   34.98 -38.00  60.00   93
  6  ω     87.00 175.00   1.00    1.53    --  106.90  61.00-150.00   88
  7  ω    100.00 178.00   1.00    1.53    --  106.90 111.00  60.00   78
  8  ω     39.00 127.00   1.00    1.53    --  106.90 -61.00 -60.00   88
  9  ω     35.00 133.00   1.00    1.53    --  106.90 -30.00  30.00   98
 10  ω    100.00 178.00   1.00    1.53    --  106.90 111.00 -30.00   78
 11  ω     36.00 111.00   1.00    1.53    --  106.90-104.00 -32.00   75
 12  ω    100.00 178.00   1.00    1.53    --  106.90 111.00 -90.00   78
 13  ω     39.00 127.00   1.00    1.53    --  106.90 -61.00 120.00   88
 14  ω     16.00  85.00   1.00    1.00    --   34.98  57.00-180.00   69
 15  ω     16.00 103.00   1.00    1.00    --   34.98  57.00  90.00   87
 16  ω    -44.00 -18.00   1.00    1.00    --  -35.35 -57.00 150.00   26
 17  ω   -100.00 -74.00   1.00    1.00    --  -35.35 -57.00 150.00   26
 18  ω     38.00  70.00   1.00    1.00    --   35.35-125.00  60.00   32
 19  ω     54.00  80.00   1.00    1.00    --   35.35-125.00-180.00   26
 20  ω     86.00 120.00   1.00    1.53    --  106.90  30.00  30.00   34
 21  ω    124.00 161.00   1.00    1.53    --  106.90  30.00  30.00   37
 22  ω     48.00 108.00   1.00    1.53    --  106.90-111.00 120.00   60
 23  ω     72.00 109.00   1.00    1.53    --  106.90 -94.00-180.00   37
 24  ω    110.00 175.00   1.00    1.53    --  106.90  45.00 120.00   65
 25  ω     78.00 103.00   1.00    1.53    --  106.90 -94.00   0.00   25
 26  ω     92.00 123.00   1.00    1.53    --  106.90  61.00  90.00   31
 27  ω     35.00  84.00   1.00    1.53    --  106.90 -30.00-180.00   49
 28  ω     49.00  83.00   1.00    1.53    --  106.90 -94.00 -90.00   34
 29  ω    148.00 177.00   1.00    1.53    --  106.90  45.00 150.00   29
 30  ω    -73.00  37.00   1.00    1.00    --  -35.35  19.00 -30.00  110
 31  ω      7.00 105.00   1.00    1.00    --   35.35  77.00-150.00   98
 32  ω      7.00 105.00   1.00    1.00    --   35.35  77.00  60.00   98
 33  ω      7.00 105.00   1.00    1.00    --   35.35  77.00 -60.00   98
 34  ω      7.00 105.00   1.00    1.00    --   35.35  77.00 120.00   98
 35  ω     23.00  90.00   1.00    1.00    --   35.35-125.00  90.00   67
 36  ω     17.00 104.00   1.00    1.00    --   35.35  57.00  30.00   87
 37  ω     23.00  90.00   1.00    1.00    --   35.35-125.00-150.00   67
 38  ω     81.00 171.00   1.00    1.53    --  106.90  30.00 -60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1716143000
_diffrn_orient_matrix_UB_12      0.0392569000
_diffrn_orient_matrix_UB_13      0.0393097000
_diffrn_orient_matrix_UB_21      0.0547349000
_diffrn_orient_matrix_UB_22      -0.0042554000
_diffrn_orient_matrix_UB_23      -0.1394182000
_diffrn_orient_matrix_UB_31      -0.0543116000
_diffrn_orient_matrix_UB_32      0.1193462000
_diffrn_orient_matrix_UB_33      -0.0178889000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11399
_diffrn_reflns_point_group_measured_fraction_full 0.842
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.462
_diffrn_reflns_theta_min         4.189
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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    1.256
_exptl_crystal_description       needle
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 1088 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3390
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0492
_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)+(0.0930P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.594
_reflns_Friedel_fraction_full    0.669
_reflns_Friedel_fraction_max     0.648
_reflns_number_gt                3136
_reflns_number_total             3390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob02068k2.cif
_cod_data_source_block           5g
_cod_database_code               7157839
_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.
;
_reflns_odcompleteness_completeness 99.90
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C007(H007), C00B(H00C), C00D(H00E)
2.b Secondary CH2 refined with riding coordinates:
 C006(H00A,H00B), C00L(H00G,H00H)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00D), C00E(H00F), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00T(H00T)
2.d Idealised Me refined as rotating group:
 C00S(H00I,H00L,H00R)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2020-09-16
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.059
_oxdiff_exptl_absorpt_empirical_full_min 0.671
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
S001 S 0.67691(10) 0.53651(11) 0.58846(9) 0.0573(3) Uani 1 1 d . . . . .
O002 O 0.3602(3) 0.5280(3) 0.1215(2) 0.0503(7) Uani 1 1 d . . . . .
O003 O 0.4965(4) 0.2328(3) 0.2064(3) 0.0590(8) Uani 1 1 d . . . . .
C004 C 0.2953(3) 0.5150(3) 0.5188(3) 0.0314(7) Uani 1 1 d . . . . .
C005 C 0.3360(4) 0.3642(3) 0.3138(3) 0.0354(7) Uani 1 1 d . . . . .
C006 C 0.1434(4) 0.4684(3) 0.4510(3) 0.0374(7) Uani 1 1 d . . . . .
H00A H 0.0672 0.4411 0.5136 0.045 Uiso 1 1 calc R . . . .
H00B H 0.0895 0.5263 0.4040 0.045 Uiso 1 1 calc R . . . .
C007 C 0.2460(4) 0.6231(3) 0.5894(3) 0.0373(7) Uani 1 1 d . . . . .
H007 H 0.3442 0.6528 0.6300 0.045 Uiso 1 1 calc R . . . .
C008 C 0.3671(4) 0.4390(3) 0.6191(3) 0.0375(7) Uani 1 1 d . . . . .
N009 N 0.0295(5) 0.5932(4) 0.7661(3) 0.0683(12) Uani 1 1 d . . . . .
C00A C 0.5868(4) 0.4652(3) 0.2344(3) 0.0354(7) Uani 1 1 d . . . . .
C00B C 0.4790(4) 0.4376(3) 0.3470(3) 0.0338(7) Uani 1 1 d . . . . .
H00C H 0.5471 0.3974 0.4076 0.041 Uiso 1 1 calc R . . . .
C00C C 0.1877(4) 0.3786(3) 0.3624(3) 0.0381(7) Uani 1 1 d . . . . .
H00D H 0.1064 0.3293 0.3395 0.046 Uiso 1 1 calc R . . . .
C00D C 0.4221(3) 0.5429(3) 0.4147(3) 0.0328(6) Uani 1 1 d . . . . .
H00E H 0.3668 0.5885 0.3514 0.039 Uiso 1 1 calc R . . . .
C00E C 0.3628(5) 0.2683(3) 0.2341(3) 0.0456(8) Uani 1 1 d . . . . .
H00F H 0.2715 0.2322 0.2025 0.055 Uiso 1 1 calc R . . . .
N00F N 0.1284(5) 0.7693(4) 0.4354(4) 0.0713(12) Uani 1 1 d . . . . .
C00G C 0.5247(4) 0.5115(3) 0.1233(3) 0.0390(8) Uani 1 1 d . . . . .
C00H C 0.1809(5) 0.7068(3) 0.5022(4) 0.0480(9) Uani 1 1 d . . . . .
C00I C 0.1236(4) 0.6043(4) 0.6888(3) 0.0430(8) Uani 1 1 d . . . . .
C00J C 0.2700(6) 0.3624(4) 0.6807(3) 0.0530(10) Uani 1 1 d . . . . .
H00J H 0.1612 0.3546 0.6567 0.064 Uiso 1 1 calc R . . . .
C00K C 0.6284(5) 0.5376(4) 0.0246(3) 0.0487(8) Uani 1 1 d . . . . .
H00K H 0.5859 0.5667 -0.0499 0.058 Uiso 1 1 calc R . . . .
C00L C 0.5664(4) 0.6077(4) 0.4655(4) 0.0455(9) Uani 1 1 d . . . . .
H00G H 0.5273 0.6767 0.4988 0.055 Uiso 1 1 calc R . . . .
H00H H 0.6403 0.6236 0.3963 0.055 Uiso 1 1 calc R . . . .
C00M C 0.7938(5) 0.5210(5) 0.0360(4) 0.0625(12) Uani 1 1 d . . . . .
H00M H 0.8630 0.5415 -0.0295 0.075 Uiso 1 1 calc R . . . .
C00N C 0.4920(8) 0.3087(5) 0.8125(4) 0.0770(17) Uani 1 1 d . . . . .
H00N H 0.5331 0.2666 0.8786 0.092 Uiso 1 1 calc R . . . .
C00O C 0.7542(4) 0.4477(4) 0.2427(4) 0.0506(10) Uani 1 1 d . . . . .
H00O H 0.7976 0.4176 0.3163 0.061 Uiso 1 1 calc R . . . .
C00P C 0.8574(5) 0.4739(5) 0.1441(4) 0.0671(14) Uani 1 1 d . . . . .
H00P H 0.9687 0.4600 0.1505 0.081 Uiso 1 1 calc R . . . .
C00Q C 0.3321(8) 0.2979(4) 0.7770(4) 0.0707(14) Uani 1 1 d . . . . .
H00Q H 0.2654 0.2474 0.8174 0.085 Uiso 1 1 calc R . . . .
C00R C 0.5319(5) 0.4482(3) 0.6554(3) 0.0453(9) Uani 1 1 d . . . . .
C00S C 0.2864(5) 0.5603(5) 0.0046(4) 0.0668(14) Uani 1 1 d . . . . .
H00I H 0.3091 0.5067 -0.0592 0.100 Uiso 1 1 calc GR . . . .
H00L H 0.3300 0.6295 -0.0212 0.100 Uiso 1 1 calc GR . . . .
H00R H 0.1705 0.5666 0.0156 0.100 Uiso 1 1 calc GR . . . .
C00T C 0.5919(6) 0.3808(5) 0.7518(4) 0.0664(14) Uani 1 1 d . . . . .
H00T H 0.7014 0.3851 0.7749 0.080 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 0.0181 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
C00R S001 C00L 104.43(16) . . ?
C00G O002 C00S 118.0(3) . . ?
C006 C004 C007 108.8(2) . . ?
C006 C004 C00D 107.1(2) . . ?
C008 C004 C006 113.8(3) . . ?
C008 C004 C007 106.5(2) . . ?
C008 C004 C00D 111.6(2) . . ?
C00D C004 C007 108.9(3) . . ?
C00C C005 C00B 122.5(3) . . ?
C00C C005 C00E 117.8(3) . . ?
C00E C005 C00B 119.5(3) . . ?
C004 C006 H00A 109.3 . . ?
C004 C006 H00B 109.3 . . ?
H00A C006 H00B 108.0 . . ?
C00C C006 C004 111.5(3) . . ?
C00C C006 H00A 109.3 . . ?
C00C C006 H00B 109.3 . . ?
C004 C007 H007 107.9 . . ?
C00H C007 C004 112.5(3) . . ?
C00H C007 H007 107.9 . . ?
C00I C007 C004 112.6(3) . . ?
C00I C007 H007 107.9 . . ?
C00I C007 C00H 107.9(3) . . ?
C00J C008 C004 121.1(3) . . ?
C00J C008 C00R 118.4(3) . . ?
C00R C008 C004 120.4(3) . . ?
C00G C00A C00B 122.4(3) . . ?
C00O C00A C00B 119.5(3) . . ?
C00O C00A C00G 118.1(3) . . ?
C005 C00B C00A 113.6(3) . . ?
C005 C00B H00C 106.9 . . ?
C005 C00B C00D 111.6(3) . . ?
C00A C00B H00C 106.9 . . ?
C00A C00B C00D 110.6(3) . . ?
C00D C00B H00C 106.9 . . ?
C005 C00C C006 124.3(3) . . ?
C005 C00C H00D 117.8 . . ?
C006 C00C H00D 117.8 . . ?
C004 C00D H00E 107.4 . . ?
C00B C00D C004 110.3(3) . . ?
C00B C00D H00E 107.4 . . ?
C00L C00D C004 112.8(3) . . ?
C00L C00D C00B 111.3(3) . . ?
C00L C00D H00E 107.4 . . ?
O003 C00E C005 124.3(4) . . ?
O003 C00E H00F 117.9 . . ?
C005 C00E H00F 117.9 . . ?
O002 C00G C00A 115.4(3) . . ?
O002 C00G C00K 124.3(3) . . ?
C00K C00G C00A 120.2(3) . . ?
N00F C00H C007 178.5(5) . . ?
N009 C00I C007 177.9(5) . . ?
C008 C00J H00J 119.4 . . ?
C00Q C00J C008 121.3(4) . . ?
C00Q C00J H00J 119.4 . . ?
C00G C00K H00K 119.8 . . ?
C00M C00K C00G 120.5(4) . . ?
C00M C00K H00K 119.8 . . ?
S001 C00L H00G 109.0 . . ?
S001 C00L H00H 109.0 . . ?
C00D C00L S001 112.8(3) . . ?
C00D C00L H00G 109.0 . . ?
C00D C00L H00H 109.0 . . ?
H00G C00L H00H 107.8 . . ?
C00K C00M H00M 119.9 . . ?
C00K C00M C00P 120.2(4) . . ?
C00P C00M H00M 119.9 . . ?
C00Q C00N H00N 119.7 . . ?
C00T C00N H00N 119.7 . . ?
C00T C00N C00Q 120.6(4) . . ?
C00A C00O H00O 119.2 . . ?
C00P C00O C00A 121.5(4) . . ?
C00P C00O H00O 119.2 . . ?
C00M C00P C00O 119.4(4) . . ?
C00M C00P H00P 120.3 . . ?
C00O C00P H00P 120.3 . . ?
C00J C00Q H00Q 120.2 . . ?
C00N C00Q C00J 119.7(5) . . ?
C00N C00Q H00Q 120.2 . . ?
C008 C00R S001 126.1(3) . . ?
C00T C00R S001 114.8(4) . . ?
C00T C00R C008 119.0(4) . . ?
O002 C00S H00I 109.5 . . ?
O002 C00S H00L 109.5 . . ?
O002 C00S H00R 109.5 . . ?
H00I C00S H00L 109.5 . . ?
H00I C00S H00R 109.5 . . ?
H00L C00S H00R 109.5 . . ?
C00N C00T C00R 120.9(5) . . ?
C00N C00T H00T 119.5 . . ?
C00R C00T H00T 119.5 . . ?
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
S001 C00L 1.805(4) . ?
S001 C00R 1.757(5) . ?
O002 C00G 1.362(4) . ?
O002 C00S 1.428(4) . ?
O003 C00E 1.215(5) . ?
C004 C006 1.543(4) . ?
C004 C007 1.573(5) . ?
C004 C008 1.527(4) . ?
C004 C00D 1.552(4) . ?
C005 C00B 1.517(5) . ?
C005 C00C 1.332(5) . ?
C005 C00E 1.462(5) . ?
C006 H00A 0.9700 . ?
C006 H00B 0.9700 . ?
C006 C00C 1.490(5) . ?
C007 H007 0.9800 . ?
C007 C00H 1.477(5) . ?
C007 C00I 1.471(4) . ?
C008 C00J 1.392(6) . ?
C008 C00R 1.407(5) . ?
N009 C00I 1.132(5) . ?
C00A C00B 1.521(4) . ?
C00A C00G 1.397(5) . ?
C00A C00O 1.390(5) . ?
C00B H00C 0.9800 . ?
C00B C00D 1.547(5) . ?
C00C H00D 0.9300 . ?
C00D H00E 0.9800 . ?
C00D C00L 1.520(5) . ?
C00E H00F 0.9300 . ?
N00F C00H 1.125(5) . ?
C00G C00K 1.384(5) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.384(6) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.374(6) . ?
C00L H00G 0.9700 . ?
C00L H00H 0.9700 . ?
C00M H00M 0.9300 . ?
C00M C00P 1.379(6) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.368(9) . ?
C00N C00T 1.365(8) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.381(5) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R C00T 1.398(6) . ?
C00S H00I 0.9600 . ?
C00S H00L 0.9600 . ?
C00S H00R 0.9600 . ?
C00T H00T 0.9300 . ?
