#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:49:14 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/93/7159393.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_7159393
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         'C27 H29 N O6'
_chemical_formula_sum            'C27 H29 N O6'
_chemical_formula_weight         463.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-01
_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                90
_cell_angle_beta                 107.445(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7617(4)
_cell_length_b                   21.8252(8)
_cell_length_c                   9.9033(3)
_cell_measurement_reflns_used    9705
_cell_measurement_temperature    300.7
_cell_measurement_theta_max      26.0240
_cell_measurement_theta_min      2.0760
_cell_volume                     2425.26(15)
_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      300.7
_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 0.943
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  88.00   0.50    8.00    --   16.22  77.00  30.00  116
  2  ω    -36.00  19.00   0.50    8.00    --  -15.60 -94.00 -90.00  110
  3  ω    -37.00  -7.00   0.50    8.00    --   16.22 -94.00 -30.00   60
  4  ω    -90.00   2.00   0.50    8.00    --  -15.60 -13.00  34.00  184
  5  ω    -36.00  21.00   0.50    8.00    --  -15.60 -94.00 120.00  114
  6  ω    -90.00   2.00   0.50    8.00    --  -15.60 -13.00  34.00  184
  7  ω    -52.00 -11.00   0.50    8.00    --  -15.60 125.00  30.00   82
  8  ω    -66.00 -12.00   0.50    8.00    --  -15.60 125.00 -30.00  108
  9  ω    -37.00 -12.00   0.50    8.00    --  -15.60  13.00-153.00   50
 10  ω    -56.00  95.00   0.50    8.00    --   16.22  13.00-153.00  302
 11  ω     18.00  66.00   0.50    8.00    --   16.22-125.00-180.00   96
 12  ω    -57.00  41.00   0.50    8.00    --   16.22 -30.00-180.00  196
 13  ω    -70.00 -12.00   0.50    8.00    --  -15.60 125.00 120.00  116
;
_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      -0.0536506000
_diffrn_orient_matrix_UB_12      0.0035768000
_diffrn_orient_matrix_UB_13      -0.0560867000
_diffrn_orient_matrix_UB_21      -0.0333997000
_diffrn_orient_matrix_UB_22      -0.0047256000
_diffrn_orient_matrix_UB_23      0.0480582000
_diffrn_orient_matrix_UB_31      0.0010846000
_diffrn_orient_matrix_UB_32      0.0319541000
_diffrn_orient_matrix_UB_33      0.0133855000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27663
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.267
_diffrn_reflns_theta_min         2.041
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65072
_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            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.040
_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     312
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0744P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2963
_reflns_number_total             5137
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00597f2.cif
_cod_data_source_block           Compound4an
_cod_depositor_comments
'Adding full bibliography for 7159392--7159395.cif.'
_cod_database_code               7159393
_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   0.991
_shelx_estimated_absorpt_t_min   0.982
_reflns_odcompleteness_completeness 99.67
_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:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C2(H2), C19(H19), C15(H15), C17(H17), C3(H3), C5(H5), C4(H4),
 C16(H16)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C22(H22A,H22B,H22C)
;
_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 1.647
_oxdiff_exptl_absorpt_empirical_full_min 0.557
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O3 O 0.80232(11) 0.64757(6) 0.55061(13) 0.0569(4) Uani 1 1 d . . . . .
O2 O 0.88888(12) 0.67172(6) 0.82450(13) 0.0604(4) Uani 1 1 d . . . . .
O1 O 0.77033(13) 0.64444(7) 0.95662(14) 0.0732(5) Uani 1 1 d . . . . .
O5 O 1.05681(13) 0.57494(7) 0.37528(15) 0.0780(5) Uani 1 1 d . . . . .
O6 O 0.29920(14) 0.55644(7) -0.05484(15) 0.0758(5) Uani 1 1 d . . . . .
N1 N 0.69465(15) 0.65886(7) 0.71897(16) 0.0512(4) Uani 1 1 d . . . . .
O4 O 1.01776(14) 0.58271(9) 0.58060(16) 0.0916(6) Uani 1 1 d . . . . .
C8 C 0.69826(18) 0.66021(8) 0.5786(2) 0.0486(5) Uani 1 1 d . . . . .
C12 C 0.51818(17) 0.60571(8) 0.26575(19) 0.0483(5) Uani 1 1 d . . . . .
C7 C 0.59050(18) 0.66893(8) 0.4869(2) 0.0507(5) Uani 1 1 d . . . . .
C1 C 0.57351(18) 0.66745(8) 0.7117(2) 0.0495(5) Uani 1 1 d . . . . .
C9 C 0.79466(18) 0.64730(9) 0.4083(2) 0.0511(5) Uani 1 1 d . . . . .
C11 C 0.57062(18) 0.66656(8) 0.3314(2) 0.0522(5) Uani 1 1 d . . . . .
H11 H 0.515088 0.699370 0.287021 0.063 Uiso 1 1 calc R . . . .
C23 C 0.78772(19) 0.65700(9) 0.8464(2) 0.0540(5) Uani 1 1 d . . . . .
C13 C 0.43243(17) 0.60515(9) 0.1366(2) 0.0525(5) Uani 1 1 d . . . . .
H13 H 0.405874 0.642063 0.091199 0.063 Uiso 1 1 calc R . . . .
C6 C 0.50865(18) 0.67449(8) 0.5689(2) 0.0503(5) Uani 1 1 d . . . . .
C14 C 0.38446(18) 0.55057(10) 0.0723(2) 0.0537(5) Uani 1 1 d . . . . .
C2 C 0.5190(2) 0.67070(8) 0.8177(2) 0.0593(6) Uani 1 1 d . . . . .
H2 H 0.562412 0.666519 0.912613 0.071 Uiso 1 1 calc R . . . .
C19 C 0.88145(18) 0.62180(9) 0.3682(2) 0.0582(6) Uani 1 1 d . . . . .
H19 H 0.872287 0.623020 0.271628 0.070 Uiso 1 1 calc R . . . .
C10 C 0.69223(19) 0.68055(9) 0.3098(2) 0.0590(6) Uani 1 1 d . . . . .
H10A H 0.688419 0.670114 0.213371 0.071 Uiso 1 1 calc R . . . .
H10B H 0.707022 0.724241 0.321529 0.071 Uiso 1 1 calc R . . . .
C20 C 0.98960(19) 0.59204(10) 0.4556(2) 0.0608(6) Uani 1 1 d . . . . .
C15 C 0.4236(2) 0.49575(9) 0.1383(2) 0.0617(6) Uani 1 1 d . . . . .
H15 H 0.392915 0.458879 0.095606 0.074 Uiso 1 1 calc R . . . .
C17 C 0.55609(19) 0.55044(9) 0.3327(2) 0.0635(6) Uani 1 1 d . . . . .
H17 H 0.613477 0.549847 0.420870 0.076 Uiso 1 1 calc R . . . .
C24 C 1.00350(19) 0.66518(11) 0.9386(2) 0.0637(6) Uani 1 1 d . . . . .
C3 C 0.3984(2) 0.68035(10) 0.7767(3) 0.0681(6) Uani 1 1 d . . . . .
H3 H 0.359677 0.682274 0.845806 0.082 Uiso 1 1 calc R . . . .
C5 C 0.3869(2) 0.68484(9) 0.5316(3) 0.0659(6) Uani 1 1 d . . . . .
H5 H 0.342906 0.690017 0.437151 0.079 Uiso 1 1 calc R . . . .
C4 C 0.3320(2) 0.68734(10) 0.6363(3) 0.0739(7) Uani 1 1 d . . . . .
H4 H 0.250227 0.693730 0.612648 0.089 Uiso 1 1 calc R . . . .
C16 C 0.5086(2) 0.49628(10) 0.2684(2) 0.0698(6) Uani 1 1 d . . . . .
H16 H 0.534765 0.459354 0.314048 0.084 Uiso 1 1 calc R . . . .
C21 C 1.1670(2) 0.54376(11) 0.4443(3) 0.0804(7) Uani 1 1 d . . . . .
H21A H 1.151779 0.507776 0.493748 0.096 Uiso 1 1 calc R . . . .
H21B H 1.220302 0.570681 0.512575 0.096 Uiso 1 1 calc R . . . .
C18 C 0.2423(2) 0.50229(11) -0.1241(3) 0.0851(8) Uani 1 1 d . . . . .
H18A H 0.183378 0.513231 -0.211032 0.128 Uiso 1 1 calc GR . . . .
H18B H 0.204683 0.481299 -0.063720 0.128 Uiso 1 1 calc GR . . . .
H18C H 0.300683 0.475945 -0.143942 0.128 Uiso 1 1 calc GR . . . .
C25 C 1.0934(2) 0.68473(12) 0.8652(3) 0.0896(8) Uani 1 1 d . . . . .
H25A H 1.084015 0.659952 0.782492 0.134 Uiso 1 1 calc GR . . . .
H25B H 1.172475 0.679645 0.928570 0.134 Uiso 1 1 calc GR . . . .
H25C H 1.080661 0.726991 0.838009 0.134 Uiso 1 1 calc GR . . . .
C26 C 1.0059(2) 0.70696(14) 1.0599(3) 0.0981(9) Uani 1 1 d . . . . .
H26A H 0.992253 0.748381 1.026268 0.147 Uiso 1 1 calc GR . . . .
H26B H 1.082200 0.704225 1.130421 0.147 Uiso 1 1 calc GR . . . .
H26C H 0.944667 0.694995 1.100481 0.147 Uiso 1 1 calc GR . . . .
C27 C 1.0198(2) 0.59876(12) 0.9816(3) 0.1000(9) Uani 1 1 d . . . . .
H27A H 0.967375 0.588576 1.036232 0.150 Uiso 1 1 calc GR . . . .
H27B H 1.100849 0.591896 1.037555 0.150 Uiso 1 1 calc GR . . . .
H27C H 1.001510 0.573494 0.898526 0.150 Uiso 1 1 calc GR . . . .
C22 C 1.2208(3) 0.52592(18) 0.3343(3) 0.1481(16) Uani 1 1 d . . . . .
H22A H 1.168732 0.497981 0.269622 0.222 Uiso 1 1 calc GR . . . .
H22B H 1.296083 0.506394 0.377369 0.222 Uiso 1 1 calc GR . . . .
H22C H 1.232706 0.561718 0.283840 0.222 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'
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
C8 O3 C9 114.80(15) . . ?
C23 O2 C24 120.84(15) . . ?
C20 O5 C21 117.33(18) . . ?
C14 O6 C18 118.40(17) . . ?
C8 N1 C1 105.98(16) . . ?
C23 N1 C8 130.18(17) . . ?
C23 N1 C1 123.45(16) . . ?
O3 C8 N1 119.53(17) . . ?
C7 C8 O3 128.29(17) . . ?
C7 C8 N1 111.87(17) . . ?
C13 C12 C11 119.71(17) . . ?
C13 C12 C17 118.71(18) . . ?
C17 C12 C11 121.58(18) . . ?
C8 C7 C11 121.48(18) . . ?
C8 C7 C6 106.77(18) . . ?
C6 C7 C11 131.53(19) . . ?
C6 C1 N1 107.49(16) . . ?
C2 C1 N1 130.9(2) . . ?
C2 C1 C6 121.6(2) . . ?
O3 C9 C10 117.17(16) . . ?
C19 C9 O3 119.09(18) . . ?
C19 C9 C10 123.56(18) . . ?
C12 C11 H11 108.4 . . ?
C12 C11 C10 112.82(15) . . ?
C7 C11 C12 112.91(15) . . ?
C7 C11 H11 108.4 . . ?
C7 C11 C10 105.81(16) . . ?
C10 C11 H11 108.4 . . ?
O2 C23 N1 110.25(16) . . ?
O1 C23 O2 128.1(2) . . ?
O1 C23 N1 121.7(2) . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.31(18) . . ?
C14 C13 H13 119.3 . . ?
C1 C6 C7 107.87(18) . . ?
C5 C6 C7 132.6(2) . . ?
C5 C6 C1 119.58(19) . . ?
O6 C14 C13 115.42(18) . . ?
O6 C14 C15 124.80(19) . . ?
C15 C14 C13 119.8(2) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.2(2) . . ?
C3 C2 H2 121.4 . . ?
C9 C19 H19 115.7 . . ?
C9 C19 C20 128.51(18) . . ?
C20 C19 H19 115.7 . . ?
C9 C10 C11 114.53(16) . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
O5 C20 C19 109.78(18) . . ?
O4 C20 O5 122.6(2) . . ?
O4 C20 C19 127.6(2) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.9(2) . . ?
C16 C15 H15 120.5 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.9(2) . . ?
C16 C17 H17 120.1 . . ?
O2 C24 C25 102.31(16) . . ?
O2 C24 C26 110.22(19) . . ?
O2 C24 C27 108.50(19) . . ?
C26 C24 C25 111.4(2) . . ?
C26 C24 C27 112.8(2) . . ?
C27 C24 C25 111.1(2) . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.5(2) . . ?
C4 C3 H3 118.7 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 H5 120.5 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C15 C16 C17 121.4(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
O5 C21 H21A 110.2 . . ?
O5 C21 H21B 110.2 . . ?
O5 C21 C22 107.4(2) . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 . . ?
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
O3 C8 1.362(2) . ?
O3 C9 1.385(2) . ?
O2 C23 1.312(2) . ?
O2 C24 1.484(2) . ?
O1 C23 1.201(2) . ?
O5 C20 1.332(2) . ?
O5 C21 1.442(2) . ?
O6 C14 1.361(2) . ?
O6 C18 1.428(2) . ?
N1 C8 1.404(2) . ?
N1 C1 1.417(2) . ?
N1 C23 1.402(3) . ?
O4 C20 1.199(2) . ?
C8 C7 1.333(3) . ?
C12 C11 1.525(2) . ?
C12 C13 1.371(2) . ?
C12 C17 1.384(3) . ?
C7 C11 1.488(3) . ?
C7 C6 1.438(3) . ?
C1 C6 1.400(3) . ?
C1 C2 1.386(3) . ?
C9 C19 1.324(2) . ?
C9 C10 1.491(3) . ?
C11 H11 0.9800 . ?
C11 C10 1.539(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(3) . ?
C6 C5 1.386(3) . ?
C14 C15 1.375(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.459(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.374(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.379(3) . ?
C24 C25 1.513(3) . ?
C24 C26 1.502(3) . ?
C24 C27 1.507(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.377(3) . ?
C4 H4 0.9300 . ?
C16 H16 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.467(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
