#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:49:14 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/93/7159392.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_7159392
loop_
_publ_author_name
'Debnath, Shubham'
'Chauhan, Sachin'
'Kumara Swamy, K. C.'
_publ_section_title
;
 (3 + 3) Annulation of acetoxy allenoates with enolisable carbonyl
 substrates leading to fused pyrans.
;
_journal_issue                   24
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5021
_journal_page_last               5032
_journal_paper_doi               10.1039/d3ob00597f
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C24 H25 N O5 S'
_chemical_formula_sum            'C24 H25 N O5 S'
_chemical_formula_weight         439.51
_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             2022-11-18
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2023-04-18 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                93.409(2)
_cell_angle_beta                 114.609(3)
_cell_angle_gamma                95.175(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3479(3)
_cell_length_b                   10.5057(3)
_cell_length_c                   11.7663(3)
_cell_measurement_reflns_used    9378
_cell_measurement_temperature    299.07
_cell_measurement_theta_max      25.2350
_cell_measurement_theta_min      1.9850
_cell_volume                     1151.55(6)
_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      299.07
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  39.00   0.50    4.00    --   16.22 -35.00 -32.00  190
  2  ω    -37.00  22.00   0.50    4.00    --  -14.97 -94.00 -60.00  118
  3  ω     10.00  71.00   0.50    4.00    --   16.22-125.00-120.00  122
  4  ω    -37.00  22.00   0.50    4.00    --  -14.97 -94.00-150.00  118
  5  ω    -37.00  53.00   0.50    4.00    --   16.22 -94.00-180.00  180
  6  ω    -54.00  41.00   0.50    4.00    --   16.22 -45.00-150.00  190
  7  ω    -11.00  86.00   0.50    4.00    --   16.22  61.00-180.00  194
  8  ω    -26.00   7.00   0.50    4.00    --   16.22 104.00-169.28   66
  9  ω    -69.00 -10.00   0.50    4.00    --  -14.97 125.00 -90.00  118
 10  ω    -87.00   8.00   0.50    4.00    --  -14.97 -35.00 -32.00  190
 11  ω    -37.00  53.00   0.50    4.00    --   16.22 -94.00  30.00  180
 12  ω    -37.00  58.00   0.50    4.00    --  -14.97  35.00 124.00  190
 13  ω     -6.00  89.00   0.50    4.00    --   16.22  35.00 124.00  190
 14  ω    -37.00  22.00   0.50    4.00    --  -14.97 -94.00  60.00  118
 15  ω    -56.00  47.00   0.50    4.00    --   16.22 -77.00  30.00  206
 16  ω    -57.00  41.00   0.50    4.00    --   16.22 -30.00  60.00  196
 17  ω    -69.00 -10.00   0.50    4.00    --  -14.97 125.00  90.00  118
 18  ω    -69.00 -10.00   0.50    4.00    --  -14.97 125.00  60.00  118
 19  ω    -69.00 -10.00   0.50    4.00    --  -14.97 125.00  30.00  118
 20  ω    -88.00  16.00   0.50    4.00    --  -14.97 -77.00 -30.00  208
 21  ω    -57.00  41.00   0.50    4.00    --   16.22 -30.00-120.00  196
 22  ω    -85.00  10.00   0.50    4.00    --  -14.97 -45.00-150.00  190
;
_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      0.0167252000
_diffrn_orient_matrix_UB_12      -0.0580543000
_diffrn_orient_matrix_UB_13      -0.0215037000
_diffrn_orient_matrix_UB_21      0.0444514000
_diffrn_orient_matrix_UB_22      0.0357556000
_diffrn_orient_matrix_UB_23      -0.0223449000
_diffrn_orient_matrix_UB_31      0.0593391000
_diffrn_orient_matrix_UB_32      0.0006404000
_diffrn_orient_matrix_UB_33      0.0590392000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26830
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.923
_diffrn_reflns_theta_min         1.915
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58685
_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            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0656
_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)+(0.0970P)²+0.2491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.2083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2815
_reflns_number_total             4815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00597f2.cif
_cod_data_source_block           compound3ah
_cod_depositor_comments
'Adding full bibliography for 7159392--7159395.cif.'
_cod_original_cell_volume        1151.54(6)
_cod_database_code               7159392
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O S'
_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   0.976
_shelx_estimated_absorpt_t_min   0.966
_reflns_odcompleteness_completeness 99.68
_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 Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C13(H13), C10(H10), C14(H14), C7(H7), C15(H15), C9(H9), C8(H8)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C19(H19A,H19B,
 H19C)
;
_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 4.133
_oxdiff_exptl_absorpt_empirical_full_min 0.394
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
S1 S 0.35221(9) 0.76555(8) 0.62475(9) 0.0783(3) Uani 1 1 d . . . . .
O1 O 0.3542(2) 0.36823(17) 0.73345(18) 0.0589(5) Uani 1 1 d . . . . .
O2 O 0.1898(2) 0.2487(2) 0.8170(2) 0.0749(6) Uani 1 1 d . . . . .
N1 N 0.2663(2) 0.4574(2) 0.8743(2) 0.0557(6) Uani 1 1 d . . . . .
O5 O 0.2342(2) 0.3613(2) 0.4243(2) 0.0871(7) Uani 1 1 d . . . . .
O4 O 0.2037(3) 0.1543(2) 0.4506(3) 0.0967(8) Uani 1 1 d . . . . .
C5 C 0.3577(3) 0.4665(2) 0.8141(2) 0.0500(6) Uani 1 1 d . . . . .
C4 C 0.4384(3) 0.5815(2) 0.8439(2) 0.0491(6) Uani 1 1 d . . . . .
O3 O 0.0823(3) 0.3656(3) 0.9106(3) 0.1089(10) Uani 1 1 d . . . . .
C1 C 0.4437(3) 0.3957(3) 0.6740(3) 0.0529(7) Uani 1 1 d . . . . .
C2 C 0.5289(3) 0.5039(2) 0.6970(3) 0.0537(7) Uani 1 1 d . . . . .
H2 H 0.585122 0.512345 0.652875 0.064 Uiso 1 1 calc R . . . .
C11 C 0.3981(3) 0.6546(3) 0.9276(2) 0.0538(7) Uani 1 1 d . . . . .
C6 C 0.2904(3) 0.5781(3) 0.9454(3) 0.0576(7) Uani 1 1 d . . . . .
C3 C 0.5422(3) 0.6152(2) 0.7896(3) 0.0519(7) Uani 1 1 d . . . . .
H3 H 0.639223 0.625318 0.857573 0.062 Uiso 1 1 calc R . . . .
C12 C 0.5194(3) 0.7394(3) 0.7287(3) 0.0539(7) Uani 1 1 d . . . . .
C13 C 0.6208(3) 0.8416(3) 0.7433(3) 0.0614(8) Uani 1 1 d . . . . .
H13 H 0.718009 0.846159 0.795405 0.074 Uiso 1 1 calc R . . . .
C20 C 0.1695(3) 0.3534(3) 0.8694(3) 0.0661(8) Uani 1 1 d . . . . .
C17 C 0.2751(3) 0.2556(3) 0.4805(3) 0.0664(8) Uani 1 1 d . . . . .
C16 C 0.4237(3) 0.2829(3) 0.5819(3) 0.0629(8) Uani 1 1 d . . . . .
H16A H 0.489887 0.298736 0.543913 0.076 Uiso 1 1 calc R . . . .
H16B H 0.447198 0.207506 0.626682 0.076 Uiso 1 1 calc R . . . .
C10 C 0.4431(3) 0.7792(3) 0.9881(3) 0.0674(8) Uani 1 1 d . . . . .
H10 H 0.514067 0.831741 0.978034 0.081 Uiso 1 1 calc R . . . .
C14 C 0.5559(4) 0.9386(3) 0.6676(3) 0.0722(9) Uani 1 1 d . . . . .
H14 H 0.607483 1.014450 0.664345 0.087 Uiso 1 1 calc R . . . .
C21 C 0.0883(3) 0.1294(3) 0.7801(3) 0.0768(9) Uani 1 1 d . . . . .
C7 C 0.2274(4) 0.6227(3) 1.0200(3) 0.0750(9) Uani 1 1 d . . . . .
H7 H 0.156146 0.571389 1.030833 0.090 Uiso 1 1 calc R . . . .
C15 C 0.4152(4) 0.9116(3) 0.6021(3) 0.0750(9) Uani 1 1 d . . . . .
H15 H 0.357770 0.966492 0.549740 0.090 Uiso 1 1 calc R . . . .
C9 C 0.3800(4) 0.8233(4) 1.0634(3) 0.0851(11) Uani 1 1 d . . . . .
H9 H 0.409457 0.906054 1.104787 0.102 Uiso 1 1 calc R . . . .
C8 C 0.2743(4) 0.7462(4) 1.0777(3) 0.0893(11) Uani 1 1 d . . . . .
H8 H 0.233191 0.778810 1.128265 0.107 Uiso 1 1 calc R . . . .
C22 C 0.1567(5) 0.0407(4) 0.7232(5) 0.1180(16) Uani 1 1 d . . . . .
H22A H 0.170832 0.079209 0.656559 0.177 Uiso 1 1 calc GR . . . .
H22B H 0.095551 -0.039520 0.690093 0.177 Uiso 1 1 calc GR . . . .
H22C H 0.247598 0.025610 0.786512 0.177 Uiso 1 1 calc GR . . . .
C24 C 0.0780(5) 0.0810(4) 0.8943(4) 0.1204(16) Uani 1 1 d . . . . .
H24A H 0.171305 0.066743 0.953883 0.181 Uiso 1 1 calc GR . . . .
H24B H 0.014575 0.001791 0.869939 0.181 Uiso 1 1 calc GR . . . .
H24C H 0.041417 0.143641 0.931953 0.181 Uiso 1 1 calc GR . . . .
C23 C -0.0537(5) 0.1595(4) 0.6842(5) 0.1307(18) Uani 1 1 d . . . . .
H23A H -0.086918 0.225936 0.720795 0.196 Uiso 1 1 calc GR . . . .
H23B H -0.122335 0.083602 0.658243 0.196 Uiso 1 1 calc GR . . . .
H23C H -0.042169 0.188049 0.612596 0.196 Uiso 1 1 calc GR . . . .
C18 C 0.0911(5) 0.3498(5) 0.3222(5) 0.1298(19) Uani 1 1 d . . . . .
H18A H 0.092359 0.399912 0.255986 0.156 Uiso 1 1 calc R . . . .
H18B H 0.058850 0.260669 0.287252 0.156 Uiso 1 1 calc R . . . .
C19 C 0.0021(7) 0.3930(10) 0.3677(8) 0.255(5) Uani 1 1 d . . . . .
H19A H -0.095264 0.365752 0.308532 0.383 Uiso 1 1 calc GR . . . .
H19B H 0.018487 0.485167 0.381097 0.383 Uiso 1 1 calc GR . . . .
H19C H 0.019334 0.358939 0.445939 0.383 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 0.0033 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'
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'
S S 0.1246 0.1234 '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
C15 S1 C12 91.97(16) . . ?
C5 O1 C1 113.5(2) . . ?
C20 O2 C21 122.7(3) . . ?
C5 N1 C6 106.2(2) . . ?
C20 N1 C5 129.0(2) . . ?
C20 N1 C6 124.8(2) . . ?
C17 O5 C18 117.1(3) . . ?
O1 C5 N1 120.4(2) . . ?
C4 C5 O1 127.6(2) . . ?
C4 C5 N1 112.0(2) . . ?
C5 C4 C11 106.4(2) . . ?
C5 C4 C3 122.0(2) . . ?
C11 C4 C3 131.5(2) . . ?
O1 C1 C16 108.3(2) . . ?
C2 C1 O1 124.2(2) . . ?
C2 C1 C16 127.5(3) . . ?
C1 C2 H2 117.5 . . ?
C1 C2 C3 124.9(3) . . ?
C3 C2 H2 117.5 . . ?
C6 C11 C4 108.3(2) . . ?
C10 C11 C4 132.8(3) . . ?
C10 C11 C6 118.9(3) . . ?
C11 C6 N1 107.0(2) . . ?
C7 C6 N1 130.7(3) . . ?
C7 C6 C11 122.2(3) . . ?
C4 C3 C2 107.7(2) . . ?
C4 C3 H3 108.3 . . ?
C4 C3 C12 112.6(2) . . ?
C2 C3 H3 108.3 . . ?
C2 C3 C12 111.5(2) . . ?
C12 C3 H3 108.3 . . ?
C3 C12 S1 120.7(2) . . ?
C13 C12 S1 111.2(2) . . ?
C13 C12 C3 128.1(3) . . ?
C12 C13 H13 124.7 . . ?
C12 C13 C14 110.6(3) . . ?
C14 C13 H13 124.7 . . ?
O2 C20 N1 111.0(3) . . ?
O3 C20 O2 127.7(3) . . ?
O3 C20 N1 121.3(3) . . ?
O5 C17 C16 110.5(3) . . ?
O4 C17 O5 124.1(3) . . ?
O4 C17 C16 125.4(3) . . ?
C1 C16 H16A 108.9 . . ?
C1 C16 H16B 108.9 . . ?
C17 C16 C1 113.3(2) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.6(3) . . ?
C9 C10 H10 120.7 . . ?
C13 C14 H14 123.0 . . ?
C15 C14 C13 114.0(3) . . ?
C15 C14 H14 123.0 . . ?
O2 C21 C22 102.2(3) . . ?
O2 C21 C24 110.0(3) . . ?
O2 C21 C23 107.4(3) . . ?
C22 C21 C24 112.0(4) . . ?
C22 C21 C23 112.0(4) . . ?
C24 C21 C23 112.6(4) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 C6 117.1(3) . . ?
C8 C7 H7 121.4 . . ?
S1 C15 H15 123.9 . . ?
C14 C15 S1 112.2(2) . . ?
C14 C15 H15 123.9 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C7 C8 C9 122.3(3) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C18 H18A 110.0 . . ?
O5 C18 H18B 110.0 . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 O5 108.6(5) . . ?
C19 C18 H18A 110.0 . . ?
C19 C18 H18B 110.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
S1 C12 1.712(3) . ?
S1 C15 1.692(3) . ?
O1 C5 1.348(3) . ?
O1 C1 1.395(3) . ?
O2 C20 1.304(4) . ?
O2 C21 1.476(3) . ?
N1 C5 1.398(3) . ?
N1 C6 1.419(3) . ?
N1 C20 1.395(4) . ?
O5 C17 1.337(4) . ?
O5 C18 1.455(5) . ?
O4 C17 1.183(3) . ?
C5 C4 1.343(4) . ?
C4 C11 1.429(4) . ?
C4 C3 1.489(4) . ?
O3 C20 1.202(4) . ?
C1 C2 1.313(4) . ?
C1 C16 1.496(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.506(4) . ?
C11 C6 1.408(4) . ?
C11 C10 1.394(4) . ?
C6 C7 1.378(4) . ?
C3 H3 0.9800 . ?
C3 C12 1.515(4) . ?
C12 C13 1.381(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.420(4) . ?
C17 C16 1.490(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.382(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.327(5) . ?
C21 C22 1.504(5) . ?
C21 C24 1.506(5) . ?
C21 C23 1.508(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(5) . ?
C15 H15 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.375(5) . ?
C8 H8 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.340(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
