#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:03:58 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/16/7131640.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_7131640
loop_
_publ_author_name
'Sun, Weiqiang'
'Cui, Xueli'
'Qu, Jing'
'Cai, Xiaojia'
'Hu, Jinhui'
'Xiong, Zhuang'
'Guo, Suqin'
'Xu, Jun'
'Chen, Wen-Hua'
'Wu, Jia-Qiang'
_publ_section_title
;
 Facile access to 2-hydroxy-2-substituted indole-3-ones via a
 copper-catalyzed oxidative cyclization of 2-arylethynylanilines.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7228
_journal_page_last               7231
_journal_paper_doi               10.1039/d3cc01390a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'Br C15 N O3, 0.5[CH3COOCH2CH3]'
_chemical_formula_sum            'C17 H14 Br N O4'
_chemical_formula_weight         376.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2023-01-24 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.314(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.4178(4)
_cell_length_b                   5.70910(10)
_cell_length_c                   26.1253(4)
_cell_measurement_reflns_used    8415
_cell_measurement_temperature    298.19(10)
_cell_measurement_theta_max      76.1970
_cell_measurement_theta_min      3.6380
_cell_volume                     3369.24(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.19(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  48.00   0.50    0.08    --   46.95 -71.00 -75.00   78
  2  ω     37.00  88.00   0.50    0.33    --  108.74 -71.00 -75.00  102
  3  ω     45.00  70.00   0.50    0.33    --  108.74 -61.00 -30.00   50
  4  ω     40.00  70.00   0.50    0.33    --  108.74 -61.00-120.00   60
  5  ω     68.00 105.00   0.50    0.33    --  108.74 -77.00-180.00   74
  6  ω     63.00  92.00   0.50    0.33    --  108.74 -95.00-150.00   58
  7  ω     52.00 100.00   0.50    0.33    --  108.74-125.00-180.00   96
  8  ω    109.00 163.00   0.50    0.33    --  108.74  30.00 -30.00  108
  9  ω     93.00 162.00   0.50    0.33    --  108.74  45.00   0.00  138
 10  ω     97.00 177.00   0.50    0.33    --  108.74  77.00   0.00  160
 11  ω     86.00 169.00   0.50    0.33    --  108.74  71.00  55.00  166
 12  ω     48.00  73.00   0.50    0.08    --   46.95  71.00  55.00   50
 13  ω     40.00  66.00   0.50    0.33    --  108.74 -61.00 120.00   52
 14  ω    -69.00  26.00   0.50    0.08    --  -46.95  71.00  55.00  190
 15  ω    -51.00 -22.00   0.50    0.33    --  -88.50  45.00 -90.00   58
 16  ω    -50.00 -16.00   0.50    0.33    --  -88.50  45.00-120.00   68
 17  ω    -81.00 -44.00   0.50    0.33    --  -88.50  77.00  30.00   74
 18  ω    -75.00 -19.00   0.50    0.33    --  -88.50  71.00  55.00  112
 19  ω   -108.00 -25.00   0.50    0.08    --  -46.95 -71.00 -75.00  166
 20  ω   -100.00 -74.00   0.50    0.08    --  -46.95-125.00-180.00   52
 21  ω   -151.00-125.00   0.50    0.33    --  -88.50 -71.00 -75.00   52
 22  ω   -119.00 -85.00   0.50    0.08    --  -46.95-125.00  60.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0334519000
_diffrn_orient_matrix_UB_12      -0.2117616000
_diffrn_orient_matrix_UB_13      -0.0342238000
_diffrn_orient_matrix_UB_21      -0.0500609000
_diffrn_orient_matrix_UB_22      0.0372324000
_diffrn_orient_matrix_UB_23      0.0214290000
_diffrn_orient_matrix_UB_31      -0.0320451000
_diffrn_orient_matrix_UB_32      0.1631028000
_diffrn_orient_matrix_UB_33      -0.0493208000
_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  0.0213
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10924
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.270
_diffrn_reflns_theta_min         3.658
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0694P)²+4.3720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3131
_reflns_number_total             3350
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01390a2.cif
_cod_data_source_block           exp_794
_cod_depositor_comments
'Adding full bibliography for 7131639--7131640.cif.'
_cod_database_code               7131640
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N'
_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   0.551
_shelx_estimated_absorpt_t_min   0.485
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K)
2.b Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 180 electrons were 
found in a volume of 972Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[CH3COOCH2CH3] per Asymmetric Unit 
which account for 192 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.333
_oxdiff_exptl_absorpt_empirical_full_min 0.748
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Br01 Br 0.84447(2) 0.46841(7) 0.53691(2) 0.06507(16) Uani 1 1 d . . . . .
O002 O 0.67582(8) 0.0000(3) 0.67203(7) 0.0449(4) Uani 1 1 d . . . . .
H002 H 0.706917 0.024852 0.698325 0.067 Uiso 1 1 calc R U . . .
O003 O 0.59845(9) -0.0361(3) 0.55785(8) 0.0549(5) Uani 1 1 d . . . . .
O004 O 0.73124(9) 0.4329(3) 0.73188(8) 0.0565(5) Uani 1 1 d . . . . .
N005 N 0.64287(8) 0.3969(3) 0.66180(7) 0.0385(4) Uani 1 1 d . . . . .
C006 C 0.66147(9) 0.1945(4) 0.63703(8) 0.0370(4) Uani 1 1 d . . . . .
C007 C 0.60237(10) 0.1284(4) 0.58824(8) 0.0404(5) Uani 1 1 d . . . . .
C008 C 0.70817(9) 0.2648(4) 0.61495(8) 0.0380(5) Uani 1 1 d . . . . .
C009 C 0.55782(10) 0.2956(4) 0.58901(9) 0.0430(5) Uani 1 1 d . . . . .
C00A C 0.58282(10) 0.4519(4) 0.63237(10) 0.0413(5) Uani 1 1 d . . . . .
C00B C 0.68043(12) 0.4989(4) 0.70881(10) 0.0441(5) Uani 1 1 d . . . . .
H00B H 0.666940 0.623115 0.723889 0.053 Uiso 1 1 calc R U . . .
C00C C 0.78922(11) 0.3837(5) 0.56870(10) 0.0469(5) Uani 1 1 d . . . . .
C00D C 0.75386(11) 0.1130(4) 0.61863(11) 0.0489(6) Uani 1 1 d . . . . .
H00D H 0.757171 -0.029750 0.636732 0.059 Uiso 1 1 calc R U . . .
C00E C 0.74368(12) 0.5365(4) 0.56413(11) 0.0484(6) Uani 1 1 d . . . . .
H00E H 0.740267 0.678657 0.545776 0.058 Uiso 1 1 calc R U . . .
C00F C 0.70331(12) 0.4753(4) 0.58721(11) 0.0452(5) Uani 1 1 d . . . . .
H00F H 0.672424 0.576840 0.584058 0.054 Uiso 1 1 calc R U . . .
C00G C 0.79467(11) 0.1719(5) 0.59557(12) 0.0546(6) Uani 1 1 d . . . . .
H00G H 0.825307 0.069816 0.598203 0.065 Uiso 1 1 calc R U . . .
C00H C 0.49801(11) 0.3116(6) 0.55396(11) 0.0574(7) Uani 1 1 d . . . . .
H00H H 0.481183 0.205524 0.525234 0.069 Uiso 1 1 calc R U . . .
C00I C 0.55007(12) 0.6334(5) 0.64172(12) 0.0571(6) Uani 1 1 d . . . . .
H00I H 0.566876 0.740659 0.670201 0.069 Uiso 1 1 calc R U . . .
C00J C 0.46498(14) 0.4895(6) 0.56346(17) 0.0724(9) Uani 1 1 d . . . . .
H00J H 0.425124 0.504507 0.541021 0.087 Uiso 1 1 calc R U . . .
C00K C 0.49113(13) 0.6473(6) 0.60662(15) 0.0701(8) Uani 1 1 d . . . . .
H00K H 0.468021 0.766801 0.612052 0.084 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'
Br Br -0.6763 1.2805 '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'
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
C006 O002 H002 109.5 . . ?
C00A N005 C006 111.38(17) . . ?
C00B N005 C006 121.25(19) . . ?
C00B N005 C00A 127.3(2) . . ?
O002 C006 N005 112.18(18) . . ?
O002 C006 C007 105.42(17) . . ?
O002 C006 C008 114.98(18) . . ?
N005 C006 C007 101.74(17) . . ?
N005 C006 C008 111.14(18) . . ?
C008 C006 C007 110.39(17) . . ?
O003 C007 C006 122.7(2) . . ?
O003 C007 C009 130.2(2) . . ?
C009 C007 C006 107.09(18) . . ?
C00D C008 C006 120.7(2) . . ?
C00F C008 C006 120.1(2) . . ?
C00F C008 C00D 119.0(2) . . ?
C00A C009 C007 109.51(19) . . ?
C00A C009 C00H 121.2(2) . . ?
C00H C009 C007 129.3(2) . . ?
C009 C00A N005 110.3(2) . . ?
C00I C00A N005 128.4(2) . . ?
C00I C00A C009 121.3(2) . . ?
O004 C00B N005 121.9(2) . . ?
O004 C00B H00B 119.0 . . ?
N005 C00B H00B 119.0 . . ?
C00E C00C Br01 118.9(2) . . ?
C00G C00C Br01 119.97(19) . . ?
C00G C00C C00E 121.1(2) . . ?
C008 C00D H00D 119.7 . . ?
C008 C00D C00G 120.6(2) . . ?
C00G C00D H00D 119.7 . . ?
C00C C00E H00E 120.5 . . ?
C00F C00E C00C 119.1(2) . . ?
C00F C00E H00E 120.5 . . ?
C008 C00F H00F 119.5 . . ?
C00E C00F C008 121.0(2) . . ?
C00E C00F H00F 119.5 . . ?
C00C C00G C00D 119.2(2) . . ?
C00C C00G H00G 120.4 . . ?
C00D C00G H00G 120.4 . . ?
C009 C00H H00H 121.1 . . ?
C00J C00H C009 117.8(3) . . ?
C00J C00H H00H 121.1 . . ?
C00A C00I H00I 121.6 . . ?
C00K C00I C00A 116.8(3) . . ?
C00K C00I H00I 121.6 . . ?
C00H C00J H00J 119.9 . . ?
C00H C00J C00K 120.2(3) . . ?
C00K C00J H00J 119.9 . . ?
C00I C00K C00J 122.7(3) . . ?
C00I C00K H00K 118.6 . . ?
C00J C00K H00K 118.6 . . ?
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
Br01 C00C 1.896(3) . ?
O002 H002 0.8200 . ?
O002 C006 1.396(3) . ?
O003 C007 1.210(3) . ?
O004 C00B 1.215(3) . ?
N005 C006 1.478(3) . ?
N005 C00A 1.409(3) . ?
N005 C00B 1.354(3) . ?
C006 C007 1.566(3) . ?
C006 C008 1.514(3) . ?
C007 C009 1.453(3) . ?
C008 C00D 1.387(3) . ?
C008 C00F 1.385(3) . ?
C009 C00A 1.388(3) . ?
C009 C00H 1.401(3) . ?
C00A C00I 1.386(4) . ?
C00B H00B 0.9300 . ?
C00C C00E 1.382(4) . ?
C00C C00G 1.379(4) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.387(4) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.381(4) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00J 1.377(5) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.384(4) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.394(5) . ?
C00K H00K 0.9300 . ?
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
Br01 C00C C00E C00F 179.9(2) . . . . ?
Br01 C00C C00G C00D 179.9(2) . . . . ?
O002 C006 C007 O003 -61.0(3) . . . . ?
O002 C006 C007 C009 118.4(2) . . . . ?
O002 C006 C008 C00D 15.0(3) . . . . ?
O002 C006 C008 C00F -169.71(19) . . . . ?
O003 C007 C009 C00A 178.9(3) . . . . ?
O003 C007 C009 C00H -0.7(5) . . . . ?
N005 C006 C007 O003 -178.2(2) . . . . ?
N005 C006 C007 C009 1.2(2) . . . . ?
N005 C006 C008 C00D 143.8(2) . . . . ?
N005 C006 C008 C00F -40.9(3) . . . . ?
N005 C00A C00I C00K -179.5(3) . . . . ?
C006 N005 C00A C009 1.4(3) . . . . ?
C006 N005 C00A C00I -177.7(3) . . . . ?
C006 N005 C00B O004 1.8(4) . . . . ?
C006 C007 C009 C00A -0.5(3) . . . . ?
C006 C007 C009 C00H 180.0(3) . . . . ?
C006 C008 C00D C00G 176.3(2) . . . . ?
C006 C008 C00F C00E -176.4(2) . . . . ?
C007 C006 C008 C00D -104.1(2) . . . . ?
C007 C006 C008 C00F 71.2(3) . . . . ?
C007 C009 C00A N005 -0.5(3) . . . . ?
C007 C009 C00A C00I 178.6(2) . . . . ?
C007 C009 C00H C00J -179.6(3) . . . . ?
C008 C006 C007 O003 63.7(3) . . . . ?
C008 C006 C007 C009 -116.8(2) . . . . ?
C008 C00D C00G C00C -0.2(4) . . . . ?
C009 C00A C00I C00K 1.5(4) . . . . ?
C009 C00H C00J C00K 0.3(5) . . . . ?
C00A N005 C006 O002 -113.8(2) . . . . ?
C00A N005 C006 C007 -1.6(2) . . . . ?
C00A N005 C006 C008 115.94(19) . . . . ?
C00A N005 C00B O004 177.7(2) . . . . ?
C00A C009 C00H C00J 0.9(4) . . . . ?
C00A C00I C00K C00J -0.4(5) . . . . ?
C00B N005 C006 O002 62.7(3) . . . . ?
C00B N005 C006 C007 174.9(2) . . . . ?
C00B N005 C006 C008 -67.6(3) . . . . ?
C00B N005 C00A C009 -174.8(2) . . . . ?
C00B N005 C00A C00I 6.1(4) . . . . ?
C00C C00E C00F C008 0.4(4) . . . . ?
C00D C008 C00F C00E -1.0(4) . . . . ?
C00E C00C C00G C00D -0.4(4) . . . . ?
C00F C008 C00D C00G 0.9(4) . . . . ?
C00G C00C C00E C00F 0.3(4) . . . . ?
C00H C009 C00A N005 179.1(2) . . . . ?
C00H C009 C00A C00I -1.8(4) . . . . ?
C00H C00J C00K C00I -0.5(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.383 0.250 242.9 44.5 '1 CH3COOCH2CH3'
2 0.000 -0.149 0.750 242.9 44.5 '1 CH3COOCH2CH3'
3 0.500 -0.272 0.750 242.9 44.5 '1 CH3COOCH2CH3'
4 0.500 0.457 0.250 242.9 44.5 '1 CH3COOCH2CH3'
