#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:49:33 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132651.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_7132651
loop_
_publ_author_name
'Kuroda, Yusuke'
'Krell, Maya'
'Kurokawa, Kazuma'
'Takasu, Kiyosei'
_publ_section_title
;
 Synthesis of mesoionic triazolones via a formal [3+2]
 cycloaddition between 4-phenyl-1,2,4-triazoline-3,5-dione and alkynes.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1719
_journal_page_last               1722
_journal_paper_doi               10.1039/d3cc05088b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C17 H13 N3 O2'
_chemical_formula_sum            'C17 H14 N3 O2'
_chemical_formula_weight         292.31
_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             2021-10-19
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2023-09-04 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                102.103(3)
_cell_angle_beta                 109.324(3)
_cell_angle_gamma                102.128(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1044(2)
_cell_length_b                   10.0383(3)
_cell_length_c                   10.7169(3)
_cell_measurement_reflns_used    5931
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.3780
_cell_measurement_theta_min      4.5860
_cell_volume                     672.07(4)
_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_temperature      100
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00  49.00   0.50    0.50    --    5.00  18.00-168.00   52
  2  ω     -8.00  19.00   0.50    0.50    --    5.00  18.00-168.00   54
  3  ω   -179.00-153.00   0.50    1.00    -- -100.90  18.00-168.00   52
  4  ω     17.00  93.00   0.50    0.50    --    5.00  55.00  60.00  152
  5  ω    -83.00  -7.00   0.50    0.50    --    5.00  55.00  60.00  152
  6  ω   -100.00 -57.00   0.50    0.50    --  -47.40  55.00 -30.00   86
  7  ω     10.00  41.00   0.50    0.50    --  -47.40  55.00-180.00   62
  8  ω    -15.00  41.00   0.50    0.50    --  -47.40  55.00 -30.00  112
  9  ω    -71.00 -25.00   0.50    0.50    --  -47.40  18.00-168.00   92
 10  ω     17.00  42.00   0.50    0.50    --  -47.40  55.00 -90.00   50
 11  ω      1.00  40.00   0.50    0.50    --  -47.40  55.00  30.00   78
 12  ω     13.00  41.00   0.50    0.50    --  -47.40  55.00-120.00   56
 13  ω    -42.00 -16.00   0.50    0.50    --  -52.00  55.00 111.48   52
 14  ω      7.00  36.00   0.50    0.50    --  -52.00  55.00 111.48   58
 15  ω     10.00  36.00   0.50    0.50    --  -52.00  55.00 141.16   52
 16  ω     -4.00  22.00   0.50    0.50    --  -64.00  54.00  46.61   52
 17  ω    -11.00  16.00   0.50    0.50    --  -64.00  52.00 138.88   54
 18  ω    -13.00  22.00   0.50    0.50    --  -64.00  53.00-151.67   70
 19  ω    -82.00 -56.00   0.50    0.50    --  -64.00  52.00 138.88   52
 20  ω      0.00  25.00   0.50    0.50    --  -64.00  55.00  89.26   50
 21  ω    -12.00  24.00   0.50    0.50    --  -64.00  55.00  -3.56   72
 22  ω    -15.00  21.00   0.50    0.50    --  -68.00  54.00 -92.90   72
 23  ω    -20.00  21.00   0.50    0.50    --  -68.00  55.00 121.79   82
 24  ω   -137.00-111.00   0.50    0.50    --  -68.00  55.00 121.79   52
 25  ω    -24.00  13.00   0.50    0.50    --  -72.00  55.00-166.80   74
 26  ω     -8.00  17.00   0.50    0.50    --  -72.00  55.00-125.75   50
 27  ω    -52.00 -26.00   0.50    0.50    --  -72.00  54.00 -46.81   52
 28  ω   -114.00 -58.00   0.50    0.50    --  -72.00  54.00 -46.81  112
 29  ω    -21.00  16.00   0.50    0.50    --  -72.00  54.00 -46.81   74
 30  ω   -159.00 -83.00   0.50    0.50    --  -72.00  55.00-125.75  152
 31  ω    -13.00  14.00   0.50    0.50    --  -72.00  54.00  84.50   54
 32  ω    -21.00  13.00   0.50    1.00    --  -76.00  55.00  42.33   68
 33  ω    -98.00 -27.00   0.50    1.00    --  -76.00  55.00  42.33  142
 34  ω    -15.00  11.00   0.50    1.00    --  -76.00  55.00  -5.62   52
 35  ω    -71.00 -26.00   0.50    1.00    -- -100.90  46.00-150.00   90
 36  ω   -182.00 -14.00   0.50    1.00    -- -100.90  52.00 115.88  336
 37  ω    -38.00 -12.00   0.50    1.00    -- -100.90  46.00 150.00   52
 38  ω   -139.00 -12.00   0.50    1.00    -- -100.90  46.00 -90.00  254
 39  ω   -173.00-147.00   0.50    1.00    -- -100.90  46.00 150.00   52
 40  ω    -65.00 -12.00   0.50    1.00    -- -100.90  54.00 -63.15  106
 41  ω   -185.00-160.00   0.50    1.00    -- -100.90  46.00 -90.00   50
 42  ω    -41.00 -16.00   0.50    1.00    -- -100.90  55.00 -23.61   50
 43  ω   -176.00-151.00   0.50    1.00    -- -100.90  55.00 -23.61   50
 44  ω    -77.00 -13.00   0.50    1.00    -- -100.90  37.00-120.00  128
 45  ω    -53.00 -17.00   0.50    1.00    -- -100.90  55.00  93.15   72
 46  ω   -167.00 -84.00   0.50    1.00    -- -100.90  55.00  93.15  166
 47  ω   -186.00-134.00   0.50    1.00    -- -100.90  54.00 -63.15  104
 48  ω   -166.00-140.00   0.50    1.00    -- -100.90  46.00   0.00   52
 49  ω    -54.00 -14.00   0.50    1.00    -- -100.90  54.00  26.80   80
 50  ω    -36.00 -11.00   0.50    1.00    -- -100.90  53.00-117.24   50
 51  ω    -75.00 -12.00   0.50    1.00    -- -100.90  46.00-180.00  126
 52  ω    -55.00 -14.00   0.50    1.00    -- -100.90  53.00-135.62   82
 53  ω   -181.00-155.00   0.50    1.00    -- -100.90  53.00-117.24   52
 54  ω    -37.00 -12.00   0.50    1.00    -- -100.90  46.00  60.00   50
 55  ω    -91.00 -43.00   0.50    1.00    -- -100.90  46.00  60.00   96
 56  ω   -117.00 -20.00   0.50    1.00    -- -100.90  28.00 150.00  194
 57  ω   -188.00 -70.00   0.50    1.00    -- -100.90  53.00-135.62  236
 58  ω    -38.00 -12.00   0.50    1.00    -- -100.90  46.00 120.00   52
 59  ω   -156.00 -11.00   0.50    1.00    -- -100.90  55.00 -15.13  290
 60  ω   -153.00 -19.00   0.50    1.00    -- -100.90  55.00  49.56  268
 61  ω    -89.00 -64.00   0.50    1.00    -- -100.90  46.00 120.00   50
 62  ω    -65.00 -13.00   0.50    1.00    -- -100.90  37.00 -60.00  104
 63  ω   -121.00 -69.00   0.50    1.00    -- -100.90  37.00 -60.00  104
 64  ω   -181.00-156.00   0.50    1.00    -- -100.90  55.00  49.56   50
 65  ω   -102.00 -12.00   0.50    1.00    -- -100.90  46.00   0.00  180
 66  ω   -134.00 -81.00   0.50    1.00    -- -100.90  18.00-168.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2143325000
_diffrn_orient_matrix_UB_12      -0.0471414000
_diffrn_orient_matrix_UB_13      0.0095240000
_diffrn_orient_matrix_UB_21      -0.0079779000
_diffrn_orient_matrix_UB_22      -0.1576878000
_diffrn_orient_matrix_UB_23      -0.0475207000
_diffrn_orient_matrix_UB_31      0.1101636000
_diffrn_orient_matrix_UB_32      0.0060486000
_diffrn_orient_matrix_UB_33      0.1523012000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13502
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.690
_diffrn_reflns_theta_min         4.587
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83615
_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    1.444
_exptl_crystal_description       prism
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0373
_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)+(0.0550P)²+0.2280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2402
_reflns_number_total             2613
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05088b2.cif
_cod_data_source_block           kuroda211013
_cod_depositor_comments          'Adding full bibliography for 7132651.cif.'
_cod_database_code               7132651
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     -173
_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 98.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L)
2.b Idealised Me refined as rotating group:
 C00M(H00A,H00B,H00M)
;
_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 1.214
_oxdiff_exptl_absorpt_empirical_full_min 0.816
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
O001 O 0.55301(13) 0.53436(9) 0.28882(9) 0.0195(2) Uani 1 1 d . . . . .
O002 O 0.22757(15) 0.65522(10) -0.11156(9) 0.0253(2) Uani 1 1 d . . . . .
N003 N 0.29768(16) 0.43351(11) 0.08428(11) 0.0190(2) Uani 1 1 d . . . . .
N004 N 0.44312(16) 0.65546(11) 0.11106(11) 0.0193(2) Uani 1 1 d . . . . .
N005 N 0.18264(16) 0.44952(11) -0.04226(11) 0.0211(2) Uani 1 1 d . . . . .
C006 C 0.54916(19) 0.34785(13) 0.39965(13) 0.0188(3) Uani 1 1 d . . . . .
C007 C 0.45629(19) 0.39028(13) 0.27708(13) 0.0189(3) Uani 1 1 d . . . . .
C008 C 0.44506(19) 0.55025(13) 0.16897(13) 0.0191(3) Uani 1 1 d . . . . .
C009 C 0.29812(19) 0.32669(13) 0.14991(13) 0.0192(3) Uani 1 1 d . . . . .
C00A C 0.58029(19) 0.79795(13) 0.16952(13) 0.0190(3) Uani 1 1 d . . . . .
C00B C 0.27026(19) 0.58766(13) -0.02803(13) 0.0199(3) Uani 1 1 d . . . . .
C00C C 0.5089(2) 0.90986(14) 0.13566(14) 0.0223(3) Uani 1 1 d . . . . .
H00C H 0.372605 0.891738 0.073161 0.027 Uiso 1 1 calc R . . . .
C00D C 0.7456(2) 0.43189(13) 0.50071(14) 0.0220(3) Uani 1 1 d . . . . .
H00D H 0.816597 0.514176 0.488760 0.026 Uiso 1 1 calc R . . . .
C00E C 0.9152(2) 0.96365(14) 0.32343(14) 0.0233(3) Uani 1 1 d . . . . .
H00E H 1.051040 0.982108 0.386728 0.028 Uiso 1 1 calc R . . . .
C00F C 0.4439(2) 0.22554(13) 0.42069(14) 0.0220(3) Uani 1 1 d . . . . .
H00F H 0.312045 0.169402 0.355264 0.026 Uiso 1 1 calc R . . . .
C00G C 0.8359(2) 0.39366(14) 0.61880(14) 0.0243(3) Uani 1 1 d . . . . .
H00G H 0.966694 0.450379 0.685382 0.029 Uiso 1 1 calc R . . . .
C00H C 0.7845(2) 0.82425(14) 0.26277(13) 0.0213(3) Uani 1 1 d . . . . .
H00H H 0.832367 0.749094 0.283968 0.026 Uiso 1 1 calc R . . . .
C00I C 0.5351(2) 0.18753(14) 0.53846(14) 0.0237(3) Uani 1 1 d . . . . .
H00I H 0.464458 0.105662 0.551182 0.028 Uiso 1 1 calc R . . . .
C00J C 0.7315(2) 0.27107(14) 0.63765(14) 0.0241(3) Uani 1 1 d . . . . .
H00J H 0.792600 0.244915 0.716217 0.029 Uiso 1 1 calc R . . . .
C00K C 0.6433(2) 1.04873(14) 0.19616(14) 0.0243(3) Uani 1 1 d . . . . .
H00K H 0.597191 1.123815 0.173035 0.029 Uiso 1 1 calc R . . . .
C00L C 0.8457(2) 1.07632(14) 0.29087(14) 0.0248(3) Uani 1 1 d . . . . .
H00L H 0.934480 1.169678 0.332316 0.030 Uiso 1 1 calc R . . . .
C00M C 0.1464(2) 0.18116(14) 0.07840(14) 0.0235(3) Uani 1 1 d . . . . .
H00A H 0.015942 0.180688 0.086934 0.035 Uiso 1 1 calc GR . . . .
H00B H 0.200914 0.114193 0.120002 0.035 Uiso 1 1 calc GR . . . .
H00M H 0.124211 0.154537 -0.017960 0.035 Uiso 1 1 calc GR . . . .
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'
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
C008 O001 C007 104.18(9) . . ?
N005 N003 C009 137.93(10) . . ?
C008 N003 N005 113.11(10) . . ?
C008 N003 C009 108.94(11) . . ?
C008 N004 C00A 127.23(11) . . ?
C008 N004 C00B 103.92(10) . . ?
C00A N004 C00B 128.83(10) . . ?
C00B N005 N003 103.34(10) . . ?
C00D C006 C007 119.85(11) . . ?
C00D C006 C00F 118.70(12) . . ?
C00F C006 C007 121.43(11) . . ?
O001 C007 C006 114.18(10) . . ?
C009 C007 O001 109.50(10) . . ?
C009 C007 C006 136.32(11) . . ?
O001 C008 N004 136.98(11) . . ?
N003 C008 O001 112.76(11) . . ?
N003 C008 N004 110.24(11) . . ?
N003 C009 C00M 121.19(11) . . ?
C007 C009 N003 104.60(10) . . ?
C007 C009 C00M 134.21(12) . . ?
C00C C00A N004 120.02(11) . . ?
C00C C00A C00H 120.66(11) . . ?
C00H C00A N004 119.30(11) . . ?
O002 C00B N004 121.23(11) . . ?
O002 C00B N005 129.37(12) . . ?
N005 C00B N004 109.38(10) . . ?
C00A C00C H00C 120.3 . . ?
C00K C00C C00A 119.32(12) . . ?
C00K C00C H00C 120.3 . . ?
C006 C00D H00D 119.7 . . ?
C00G C00D C006 120.64(12) . . ?
C00G C00D H00D 119.7 . . ?
C00H C00E H00E 119.6 . . ?
C00H C00E C00L 120.77(12) . . ?
C00L C00E H00E 119.6 . . ?
C006 C00F H00F 119.8 . . ?
C00I C00F C006 120.42(12) . . ?
C00I C00F H00F 119.8 . . ?
C00D C00G H00G 119.9 . . ?
C00J C00G C00D 120.16(12) . . ?
C00J C00G H00G 119.9 . . ?
C00A C00H H00H 120.4 . . ?
C00E C00H C00A 119.15(12) . . ?
C00E C00H H00H 120.4 . . ?
C00F C00I H00I 119.8 . . ?
C00F C00I C00J 120.40(12) . . ?
C00J C00I H00I 119.8 . . ?
C00G C00J C00I 119.65(12) . . ?
C00G C00J H00J 120.2 . . ?
C00I C00J H00J 120.2 . . ?
C00C C00K H00K 119.8 . . ?
C00L C00K C00C 120.48(12) . . ?
C00L C00K H00K 119.8 . . ?
C00E C00L H00L 120.2 . . ?
C00K C00L C00E 119.61(12) . . ?
C00K C00L H00L 120.2 . . ?
C009 C00M H00A 109.5 . . ?
C009 C00M H00B 109.5 . . ?
C009 C00M H00M 109.5 . . ?
H00A C00M H00B 109.5 . . ?
H00A C00M H00M 109.5 . . ?
H00B C00M H00M 109.5 . . ?
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
O001 C007 1.4244(14) . ?
O001 C008 1.3224(16) . ?
O002 C00B 1.2307(16) . ?
N003 N005 1.3950(15) . ?
N003 C008 1.3049(17) . ?
N003 C009 1.4003(15) . ?
N004 C008 1.3328(16) . ?
N004 C00A 1.4222(16) . ?
N004 C00B 1.4849(16) . ?
N005 C00B 1.3488(16) . ?
C006 C007 1.4565(18) . ?
C006 C00D 1.3981(18) . ?
C006 C00F 1.3997(17) . ?
C007 C009 1.3594(18) . ?
C009 C00M 1.4851(17) . ?
C00A C00C 1.3926(18) . ?
C00A C00H 1.3936(17) . ?
C00C H00C 0.9300 . ?
C00C C00K 1.3882(18) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.3894(19) . ?
C00E H00E 0.9300 . ?
C00E C00H 1.3842(18) . ?
C00E C00L 1.3894(19) . ?
C00F H00F 0.9300 . ?
C00F C00I 1.3867(19) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.3876(19) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00J 1.3903(19) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00L 1.3874(19) . ?
C00L H00L 0.9300 . ?
C00M H00A 0.9600 . ?
C00M H00B 0.9600 . ?
C00M H00M 0.9600 . ?
