#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:30:58 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558128.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_1558128
loop_
_publ_author_name
'Shankar, Majji'
'Rit, Raja K.'
'Sau, Somratan'
'Mukherjee, Kallol'
'Gandon, Vincent'
'Sahoo, Akhila K.'
_publ_section_title
;
 Double annulation of ortho- and peri-C--H bonds of fused (hetero)arenes
 to unusual oxepino-pyridines
;
_journal_issue                   39
_journal_name_full               'Chemical Science'
_journal_page_first              10770
_journal_page_last               10777
_journal_paper_doi               10.1039/D0SC01373K
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C28 H23 Cl N O2'
_chemical_formula_sum            'C28.48 H23 Cl N O2'
_chemical_formula_weight         446.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-03
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2020-01-22 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.961(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5781(4)
_cell_length_b                   9.3138(3)
_cell_length_c                   18.8307(6)
_cell_measurement_reflns_used    9463
_cell_measurement_temperature    295.5(4)
_cell_measurement_theta_max      26.0260
_cell_measurement_theta_min      2.1630
_cell_volume                     2547.21(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (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      295.5(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00   1.00   0.50    8.76    --  -14.97 -45.00 -30.00  126
  2  ω     42.00  68.00   0.50    8.76    --   16.22-150.00  54.00   52
  3  ω    -10.00  34.00   0.50    8.76    --   16.22 -30.00  90.00   88
  4  ω    -34.00  -5.00   0.50    8.76    --  -14.97 -94.00  90.00   58
  5  ω    -57.00 -27.00   0.50    8.76    --   16.22 -30.00  90.00   60
  6  ω    -84.00  -1.00   0.50    8.76    --  -14.97 -61.00  60.00  166
  7  ω    -89.00 -17.00   0.50    8.76    --  -14.97 -30.00 -30.00  144
  8  ω    -57.00 -32.00   0.50    8.76    --  -14.97 122.00 -61.00   50
  9  ω     14.00  39.00   0.50    8.76    --   16.22-122.00-143.00   50
 10  ω    -27.00  22.00   0.50    8.76    --  -14.97 -94.00-150.00   98
 11  ω    -25.00  53.00   0.50    8.76    --   16.22 -94.00-150.00  156
 12  ω    -69.00 -35.00   0.50    8.76    --  -14.97 125.00 -30.00   68
 13  ω    -77.00 -51.00   0.50    8.76    --  -14.97 150.00 100.00   52
 14  ω      3.00  30.00   0.50    8.76    --   16.22  61.00 120.00   54
 15  ω     50.00  85.00   0.50    8.76    --   16.22  61.00 120.00   70
 16  ω     10.00  35.00   0.50    8.76    --   16.22 -45.00 150.00   50
 17  ω    -53.00 -26.00   0.50    8.76    --   16.22 -45.00 150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0076420000
_diffrn_orient_matrix_UB_12      -0.0165585000
_diffrn_orient_matrix_UB_13      -0.0368081000
_diffrn_orient_matrix_UB_21      0.0068517000
_diffrn_orient_matrix_UB_22      -0.0739236000
_diffrn_orient_matrix_UB_23      0.0078368000
_diffrn_orient_matrix_UB_31      -0.0477329000
_diffrn_orient_matrix_UB_32      -0.0079548000
_diffrn_orient_matrix_UB_33      0.0036727000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22700
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.970
_diffrn_reflns_theta_min         2.171
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
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    1.165
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0863
_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)+(0.1615P)²+0.6908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2665
_refine_ls_wR_factor_ref         0.3098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3016
_reflns_number_total             5299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01373k4.cif
_cod_data_source_block           aks43
_cod_depositor_comments
'Adding full bibliography for 1558127--1558129.cif.'
_cod_database_code               1558128
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Cl'
_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   0.979
_shelx_estimated_absorpt_t_min   0.966
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00K(H00C,H00D), C00M(H00E,H00F), C00O(H00L,H00M)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00G(H00G), C00H(H00H)
2.c Idealised Me refined as rotating group:
 C00N(H00I,H00J,H00K), C00P(H00N,H00O,H00P), C00U(H00Q,H00R,H00S), C00V(H00T,
 H00U,H00V)
;
_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 1.310
_oxdiff_exptl_absorpt_empirical_full_min 0.462
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cl01 Cl 0.20754(8) 0.41297(13) 0.54384(5) 0.0999(5) Uani 1 1 d . . . . .
O002 O 0.40419(17) 0.4309(3) 0.23218(11) 0.0748(7) Uani 1 1 d . . . . .
O003 O 0.10388(18) 0.5774(3) 0.43866(15) 0.0922(8) Uani 1 1 d . . . . .
N004 N 0.5470(2) 0.3496(4) 0.26620(16) 0.0889(10) Uani 1 1 d . . . . .
C005 C 0.3088(2) 0.5674(3) 0.33698(17) 0.0615(8) Uani 1 1 d . . . . .
C006 C 0.4491(2) 0.4083(3) 0.35849(17) 0.0622(8) Uani 1 1 d . . . . .
C007 C 0.3627(2) 0.4661(3) 0.37830(16) 0.0601(8) Uani 1 1 d . . . . .
C008 C 0.5126(2) 0.3416(4) 0.40893(17) 0.0660(8) Uani 1 1 d . . . . .
C009 C 0.2239(2) 0.6049(4) 0.35762(18) 0.0675(9) Uani 1 1 d . . . . .
H009 H 0.188393 0.670206 0.329807 0.081 Uiso 1 1 calc R . . . .
C00A C 0.3342(2) 0.4256(3) 0.44549(18) 0.0652(8) Uani 1 1 d . . . . .
C00B C 0.1887(2) 0.5496(4) 0.41820(19) 0.0701(9) Uani 1 1 d . . . . .
C00C C 0.4708(2) 0.3994(4) 0.28726(19) 0.0707(9) Uani 1 1 d . . . . .
C00D C 0.3422(2) 0.6446(4) 0.27448(17) 0.0674(9) Uani 1 1 d . . . . .
C00E C 0.2461(3) 0.4650(4) 0.46328(18) 0.0703(9) Uani 1 1 d . . . . .
C00F C 0.5973(2) 0.2926(4) 0.3882(2) 0.0764(10) Uani 1 1 d . . . . .
C00G C 0.4834(3) 0.3193(4) 0.47935(18) 0.0750(9) Uani 1 1 d . . . . .
H00G H 0.524832 0.280829 0.514658 0.090 Uiso 1 1 calc R . . . .
C00H C 0.3989(3) 0.3523(4) 0.49495(19) 0.0749(9) Uani 1 1 d . . . . .
H00H H 0.380849 0.327099 0.539454 0.090 Uiso 1 1 calc R . . . .
C00I C 0.3852(3) 0.5794(4) 0.22551(19) 0.0781(10) Uani 1 1 d . . . . .
C00J C 0.6697(3) 0.2272(4) 0.4424(2) 0.0826(10) Uani 1 1 d . . . . .
H00A H 0.730441 0.248253 0.427897 0.099 Uiso 1 1 calc R . . . .
H00B H 0.664736 0.272051 0.488443 0.099 Uiso 1 1 calc R . . . .
C00K C 0.3282(3) 0.8063(4) 0.2735(2) 0.0843(11) Uani 1 1 d . . . . .
H00C H 0.264573 0.827930 0.280580 0.101 Uiso 1 1 calc R . . . .
H00D H 0.341047 0.843891 0.227317 0.101 Uiso 1 1 calc R . . . .
C00L C 0.6129(3) 0.3016(5) 0.3175(2) 0.0935(13) Uani 1 1 d . . . . .
C00M C 0.6598(3) 0.0658(4) 0.4503(3) 0.0945(12) Uani 1 1 d . . . . .
H00E H 0.603172 0.044545 0.471690 0.113 Uiso 1 1 calc R . . . .
H00F H 0.656539 0.021132 0.403672 0.113 Uiso 1 1 calc R . . . .
C00N C 0.0403(3) 0.6509(7) 0.3899(3) 0.1147(16) Uani 1 1 d . . . . .
H00I H 0.031470 0.597335 0.346324 0.172 Uiso 1 1 calc GR . . . .
H00J H 0.064124 0.744365 0.380259 0.172 Uiso 1 1 calc GR . . . .
H00K H -0.017470 0.660751 0.410295 0.172 Uiso 1 1 calc GR . . . .
C00O C 0.3931(5) 0.8811(5) 0.3334(3) 0.131(2) Uani 1 1 d . . . . .
H00L H 0.375394 0.849065 0.379250 0.157 Uiso 1 1 calc R . . . .
H00M H 0.455545 0.848275 0.329195 0.157 Uiso 1 1 calc R . . . .
C00P C 0.7408(4) 0.0046(6) 0.4966(3) 0.1265(18) Uani 1 1 d . . . . .
H00N H 0.792908 -0.003965 0.468960 0.190 Uiso 1 1 calc GR . . . .
H00O H 0.724868 -0.088364 0.513743 0.190 Uiso 1 1 calc GR . . . .
H00P H 0.755969 0.067413 0.536292 0.190 Uiso 1 1 calc GR . . . .
C00Q C 0.4085(4) 0.6323(6) 0.1527(3) 0.1275(19) Uani 1 1 d . . . . .
C00R C 0.7043(4) 0.2588(9) 0.2900(3) 0.172(3) Uani 1 1 d . . . . .
C00S C 0.8219(4) 0.2698(9) 0.2045(3) 0.151(3) Uani 1 1 d . . . . .
C00T C 0.7283(5) 0.3079(10) 0.2272(4) 0.196(4) Uani 1 1 d . . . . .
C00U C 0.5165(5) 0.7009(9) 0.0664(3) 0.185(3) Uani 1 1 d . . . . .
H00Q H 0.566812 0.647834 0.049597 0.278 Uiso 1 1 calc GR . . . .
H00R H 0.529649 0.801767 0.064786 0.278 Uiso 1 1 calc GR . . . .
H00S H 0.461225 0.680664 0.036583 0.278 Uiso 1 1 calc GR . . . .
C00V C 0.3931(5) 1.0380(6) 0.3328(3) 0.144(2) Uani 1 1 d . . . . .
H00T H 0.422483 1.071787 0.292283 0.217 Uiso 1 1 calc GR . . . .
H00U H 0.426012 1.072939 0.375724 0.217 Uiso 1 1 calc GR . . . .
H00V H 0.330818 1.072421 0.330106 0.217 Uiso 1 1 calc GR . . . .
C00W C 0.5026(5) 0.6537(10) 0.1485(4) 0.181(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C00C O002 C00I 113.1(3) . . ?
C00B O003 C00N 118.0(3) . . ?
C00C N004 C00L 117.7(3) . . ?
C007 C005 C00D 123.3(3) . . ?
C009 C005 C007 119.0(3) . . ?
C009 C005 C00D 117.6(3) . . ?
C008 C006 C007 121.6(3) . . ?
C00C C006 C007 122.7(3) . . ?
C00C C006 C008 115.3(3) . . ?
C005 C007 C006 124.0(3) . . ?
C00A C007 C005 118.4(3) . . ?
C00A C007 C006 117.4(3) . . ?
C006 C008 C00G 117.0(3) . . ?
C00F C008 C006 119.8(3) . . ?
C00F C008 C00G 123.0(3) . . ?
C005 C009 H009 118.5 . . ?
C005 C009 C00B 122.9(3) . . ?
C00B C009 H009 118.5 . . ?
C007 C00A C00H 118.5(3) . . ?
C00E C00A C007 119.3(3) . . ?
C00E C00A C00H 122.1(3) . . ?
O003 C00B C009 125.1(4) . . ?
O003 C00B C00E 117.0(3) . . ?
C00E C00B C009 117.9(3) . . ?
O002 C00C C006 120.0(3) . . ?
N004 C00C O002 114.1(3) . . ?
N004 C00C C006 125.5(3) . . ?
C005 C00D C00K 115.7(3) . . ?
C00I C00D C005 122.7(3) . . ?
C00I C00D C00K 121.5(3) . . ?
C00A C00E Cl01 120.6(3) . . ?
C00B C00E Cl01 118.1(3) . . ?
C00B C00E C00A 121.3(3) . . ?
C008 C00F C00J 121.1(3) . . ?
C00L C00F C008 118.2(4) . . ?
C00L C00F C00J 120.7(3) . . ?
C008 C00G H00G 119.2 . . ?
C00H C00G C008 121.5(3) . . ?
C00H C00G H00G 119.2 . . ?
C00A C00H H00H 118.8 . . ?
C00G C00H C00A 122.4(3) . . ?
C00G C00H H00H 118.8 . . ?
O002 C00I C00Q 109.8(3) . . ?
C00D C00I O002 119.5(3) . . ?
C00D C00I C00Q 130.0(4) . . ?
C00F C00J H00A 108.9 . . ?
C00F C00J H00B 108.9 . . ?
H00A C00J H00B 107.7 . . ?
C00M C00J C00F 113.2(3) . . ?
C00M C00J H00A 108.9 . . ?
C00M C00J H00B 108.9 . . ?
C00D C00K H00C 109.4 . . ?
C00D C00K H00D 109.4 . . ?
C00D C00K C00O 111.0(3) . . ?
H00C C00K H00D 108.0 . . ?
C00O C00K H00C 109.4 . . ?
C00O C00K H00D 109.4 . . ?
N004 C00L C00R 115.1(4) . . ?
C00F C00L N004 122.5(3) . . ?
C00F C00L C00R 122.4(4) . . ?
C00J C00M H00E 109.5 . . ?
C00J C00M H00F 109.5 . . ?
H00E C00M H00F 108.1 . . ?
C00P C00M C00J 110.7(4) . . ?
C00P C00M H00E 109.5 . . ?
C00P C00M H00F 109.5 . . ?
O003 C00N H00I 109.5 . . ?
O003 C00N H00J 109.5 . . ?
O003 C00N H00K 109.5 . . ?
H00I C00N H00J 109.5 . . ?
H00I C00N H00K 109.5 . . ?
H00J C00N H00K 109.5 . . ?
C00K C00O H00L 108.3 . . ?
C00K C00O H00M 108.3 . . ?
H00L C00O H00M 107.4 . . ?
C00V C00O C00K 116.0(5) . . ?
C00V C00O H00L 108.3 . . ?
C00V C00O H00M 108.3 . . ?
C00M C00P H00N 109.5 . . ?
C00M C00P H00O 109.5 . . ?
C00M C00P H00P 109.5 . . ?
H00N C00P H00O 109.5 . . ?
H00N C00P H00P 109.5 . . ?
H00O C00P H00P 109.5 . . ?
C00W C00Q C00I 113.2(5) . . ?
C00T C00R C00L 120.8(5) . . ?
C00R C00T C00S 118.7(6) . . ?
H00Q C00U H00R 109.5 . . ?
H00Q C00U H00S 109.5 . . ?
H00R C00U H00S 109.5 . . ?
C00W C00U H00Q 109.5 . . ?
C00W C00U H00R 109.5 . . ?
C00W C00U H00S 109.5 . . ?
C00O C00V H00T 109.5 . . ?
C00O C00V H00U 109.5 . . ?
C00O C00V H00V 109.5 . . ?
H00T C00V H00U 109.5 . . ?
H00T C00V H00V 109.5 . . ?
H00U C00V H00V 109.5 . . ?
C00Q C00W C00U 107.1(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
Cl01 C00E 1.732(3) . ?
O002 C00C 1.389(4) . ?
O002 C00I 1.414(4) . ?
O003 C00B 1.351(4) . ?
O003 C00N 1.422(5) . ?
N004 C00C 1.297(4) . ?
N004 C00L 1.376(5) . ?
C005 C007 1.417(5) . ?
C005 C009 1.375(4) . ?
C005 C00D 1.496(4) . ?
C006 C007 1.447(4) . ?
C006 C008 1.411(5) . ?
C006 C00C 1.407(5) . ?
C007 C00A 1.416(4) . ?
C008 C00F 1.404(5) . ?
C008 C00G 1.442(5) . ?
C009 H009 0.9300 . ?
C009 C00B 1.390(5) . ?
C00A C00E 1.404(5) . ?
C00A C00H 1.440(5) . ?
C00B C00E 1.385(5) . ?
C00D C00I 1.308(5) . ?
C00D C00K 1.520(5) . ?
C00F C00J 1.530(5) . ?
C00F C00L 1.372(5) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.327(5) . ?
C00H H00H 0.9300 . ?
C00I C00Q 1.522(6) . ?
C00J H00A 0.9700 . ?
C00J H00B 0.9700 . ?
C00J C00M 1.518(5) . ?
C00K H00C 0.9700 . ?
C00K H00D 0.9700 . ?
C00K C00O 1.570(7) . ?
C00L C00R 1.524(6) . ?
C00M H00E 0.9700 . ?
C00M H00F 0.9700 . ?
C00M C00P 1.516(6) . ?
C00N H00I 0.9600 . ?
C00N H00J 0.9600 . ?
C00N H00K 0.9600 . ?
C00O H00L 0.9700 . ?
C00O H00M 0.9700 . ?
C00O C00V 1.462(7) . ?
C00P H00N 0.9600 . ?
C00P H00O 0.9600 . ?
C00P H00P 0.9600 . ?
C00Q C00W 1.395(8) . ?
C00R C00T 1.343(7) . ?
C00S C00T 1.507(7) . ?
C00U H00Q 0.9600 . ?
C00U H00R 0.9600 . ?
C00U H00S 0.9600 . ?
C00U C00W 1.638(8) . ?
C00V H00T 0.9600 . ?
C00V H00U 0.9600 . ?
C00V H00V 0.9600 . ?
