#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/78/7127840.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_7127840
loop_
_publ_author_name
'Lai, Xiaojing'
'Liu, Jin-Biao'
'Wang, Yu-Chao'
'Qiu, Guanyinsheng'
_publ_section_title
;
 Iron-catalyzed intramolecular acyl nitrene/alkyne metalation for the
 synthesis of pyrrolo[2,1-a]isoindol-5-ones.
;
_journal_issue                   16
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2077
_journal_page_last               2080
_journal_paper_doi               10.1039/d0cc08039j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C25 H17 N O2'
_chemical_formula_sum            'C25 H17 N O2'
_chemical_formula_weight         363.39
_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
_audit_creation_date             2020-10-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-10-29 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                98.888(5)
_cell_angle_beta                 91.797(6)
_cell_angle_gamma                103.272(6)
_cell_formula_units_Z            2
_cell_length_a                   6.7666(6)
_cell_length_b                   8.5442(5)
_cell_length_c                   16.8887(12)
_cell_measurement_reflns_used    2401
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.2940
_cell_measurement_theta_min      5.2860
_cell_volume                     936.66(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     75.00 101.00   1.00    1.00    --   36.08 178.00 -30.00   26
  2  ω      3.00  71.00   1.00    1.00    --   36.08 -99.00-180.00   68
  3  ω    -19.00  21.00   1.00    1.00    --   36.08 -57.00-120.00   40
  4  ω     10.00  93.00   1.00    1.00    --   36.08  77.00 -60.00   83
  5  ω     19.00 102.00   1.00    1.00    --   36.08  38.00  60.00   83
  6  ω     48.00  74.00   1.00    1.00    --   36.08 -99.00 -30.00   26
  7  ω      9.00 100.00   1.00    1.00    --   36.08  77.00  90.00   91
  8  ω     50.00  76.00   1.00    1.00    --   36.08  57.00-150.00   26
  9  ω     77.00 104.00   1.00    1.00    --   36.08  77.00 120.00   27
 10  ω     40.00 146.00   1.00    1.00    --  108.00 -15.00-120.00  106
 11  ω     92.00 118.00   1.00    1.00    --  108.00 -61.00   0.00   26
 12  ω     51.00  84.00   1.00    1.00    --  108.00 -61.00   0.00   33
 13  ω     87.00 163.00   1.00    1.00    --  108.00  30.00 -90.00   76
 14  ω    135.00 175.00   1.00    1.00    --  108.00  61.00  60.00   40
 15  ω     43.00 119.00   1.00    1.00    --  108.00 -30.00  60.00   76
 16  ω     90.00 118.00   1.00    1.00    --  108.00  61.00  60.00   28
 17  ω     66.00 109.00   1.00    1.00    --  108.00 -95.00 -60.00   43
 18  ω     95.00 126.00   1.00    1.00    --  108.00 -61.00 120.00   31
 19  ω     73.00  99.00   1.00    1.00    --  108.00 -95.00-120.00   26
 20  ω     40.00 110.00   1.00    1.00    --  108.00 -95.00 150.00   70
 21  ω     41.00  75.00   1.00    1.00    --  108.00 -95.00 -90.00   34
 22  ω     73.00 146.00   1.00    1.00    --  108.00 178.00-180.00   73
 23  ω     59.00 125.00   1.00    1.00    --  108.00 -45.00  90.00   66
 24  ω     43.00 123.00   1.00    1.00    --  108.00 -61.00 -90.00   80
 25  ω     88.00 113.00   1.00    1.00    --  108.00-111.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1407102000
_diffrn_orient_matrix_UB_12      0.0980216000
_diffrn_orient_matrix_UB_13      -0.0542562000
_diffrn_orient_matrix_UB_21      0.1875748000
_diffrn_orient_matrix_UB_22      -0.0183004000
_diffrn_orient_matrix_UB_23      0.0485546000
_diffrn_orient_matrix_UB_31      -0.0006128000
_diffrn_orient_matrix_UB_32      -0.1592184000
_diffrn_orient_matrix_UB_33      -0.0571346000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5793
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.190
_diffrn_reflns_theta_min         5.315
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.472(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0554
_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)+(0.1038P)²+0.2170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3087
_reflns_number_total             3550
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc08039j2.cif
_cod_data_source_block           20200106-1
_cod_depositor_comments
'Adding full bibliography for 7127839--7127840.cif.'
_cod_database_code               7127840
_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.
;
_reflns_odcompleteness_completeness 99.28
_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 C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00D), C00E(H00E), C00F(H00F), C00H(H00H), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S)
2.b Idealised Me refined as rotating group:
 C00B(H00A,H00B,H00C)
;
_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 2.714
_oxdiff_exptl_absorpt_empirical_full_min 0.739
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 0.18485(19) 0.21490(15) 0.53707(7) 0.0530(4) Uani 1 1 d . . . . .
N002 N 0.19819(18) 0.32719(15) 0.41922(7) 0.0376(3) Uani 1 1 d . . . . .
O003 O -0.0619(2) 0.1058(2) 0.18762(9) 0.0810(5) Uani 1 1 d . . . . .
C004 C 0.2217(2) 0.46696(18) 0.31738(9) 0.0382(4) Uani 1 1 d . . . . .
C005 C 0.2426(2) 0.48241(17) 0.39915(9) 0.0360(4) Uani 1 1 d . . . . .
C006 C 0.27941(19) 0.59886(18) 0.47381(9) 0.0362(4) Uani 1 1 d . . . . .
C007 C 0.1543(2) 0.29312(19) 0.28753(9) 0.0410(4) Uani 1 1 d . . . . .
C008 C 0.2589(2) 0.50783(19) 0.53667(9) 0.0381(4) Uani 1 1 d . . . . .
C009 C 0.2099(2) 0.33152(19) 0.50355(9) 0.0385(4) Uani 1 1 d . . . . .
C00A C 0.2605(3) 0.60092(19) 0.27002(9) 0.0427(4) Uani 1 1 d . . . . .
C00B C 0.0917(3) 0.03310(19) 0.35562(11) 0.0513(4) Uani 1 1 d . . . . .
H00A H 0.214314 0.000054 0.367319 0.077 Uiso 1 1 calc R U . . .
H00B H 0.027930 -0.027360 0.305015 0.077 Uiso 1 1 calc R U . . .
H00C H 0.000496 0.012213 0.397213 0.077 Uiso 1 1 calc R U . . .
C00C C 0.3215(2) 0.76770(19) 0.49104(10) 0.0441(4) Uani 1 1 d . . . . .
H00D H 0.334313 0.829819 0.450043 0.053 Uiso 1 1 calc R U . . .
C00D C 0.1418(2) 0.20993(18) 0.35146(9) 0.0395(4) Uani 1 1 d . . . . .
C00E C 0.2806(2) 0.5822(2) 0.61624(9) 0.0455(4) Uani 1 1 d . . . . .
H00E H 0.266287 0.520578 0.657463 0.055 Uiso 1 1 calc R U . . .
C00F C 0.3441(2) 0.8418(2) 0.57122(11) 0.0497(4) Uani 1 1 d . . . . .
H00F H 0.373219 0.954942 0.583734 0.060 Uiso 1 1 calc R U . . .
C00G C 0.2374(3) 0.2456(2) 0.13960(10) 0.0483(4) Uani 1 1 d . . . . .
C00H C 0.4462(3) 0.7155(2) 0.28021(11) 0.0533(5) Uani 1 1 d . . . . .
H00H H 0.543702 0.710713 0.319224 0.064 Uiso 1 1 calc R U . . .
C00I C 0.0972(3) 0.2090(2) 0.20351(10) 0.0486(4) Uani 1 1 d . . . . .
C00J C 0.3241(3) 0.7505(2) 0.63281(10) 0.0514(4) Uani 1 1 d . . . . .
H00J H 0.340199 0.803120 0.685904 0.062 Uiso 1 1 calc R U . . .
C00K C 0.1164(3) 0.6132(3) 0.21262(11) 0.0627(5) Uani 1 1 d . . . . .
H00K H -0.008877 0.538085 0.204483 0.075 Uiso 1 1 calc R U . . .
C00L C 0.4877(4) 0.8362(2) 0.23334(13) 0.0710(6) Uani 1 1 d . . . . .
H00L H 0.613807 0.910220 0.240051 0.085 Uiso 1 1 calc R U . . .
C00M C 0.4410(3) 0.3183(3) 0.15696(11) 0.0629(5) Uani 1 1 d . . . . .
H00M H 0.491755 0.352860 0.210177 0.075 Uiso 1 1 calc R U . . .
C00N C 0.1644(4) 0.1947(3) 0.05966(12) 0.0750(6) Uani 1 1 d . . . . .
H00N H 0.027182 0.145652 0.046981 0.090 Uiso 1 1 calc R U . . .
C00O C 0.3442(5) 0.8473(3) 0.17703(13) 0.0830(8) Uani 1 1 d . . . . .
H00O H 0.372160 0.928886 0.145514 0.100 Uiso 1 1 calc R U . . .
C00P C 0.1592(5) 0.7378(3) 0.16732(13) 0.0852(8) Uani 1 1 d . . . . .
H00P H 0.060687 0.746967 0.129808 0.102 Uiso 1 1 calc R U . . .
C00Q C 0.5708(4) 0.3404(4) 0.09562(15) 0.0973(10) Uani 1 1 d . . . . .
H00Q H 0.708540 0.388068 0.107708 0.117 Uiso 1 1 calc R U . . .
C00R C 0.2948(5) 0.2168(4) -0.00072(13) 0.1039(10) Uani 1 1 d . . . . .
H00R H 0.246046 0.180546 -0.054070 0.125 Uiso 1 1 calc R U . . .
C00S C 0.4961(5) 0.2921(5) 0.01752(16) 0.1122(11) Uani 1 1 d . . . . .
H00S H 0.582455 0.310380 -0.023589 0.135 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'
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
C005 N002 C009 112.05(12) . . ?
C00D N002 C005 110.85(12) . . ?
C00D N002 C009 136.93(13) . . ?
C005 C004 C007 105.94(13) . . ?
C005 C004 C00A 126.43(14) . . ?
C007 C004 C00A 127.63(13) . . ?
N002 C005 C006 107.47(12) . . ?
C004 C005 N002 108.13(13) . . ?
C004 C005 C006 144.18(14) . . ?
C008 C006 C005 106.85(13) . . ?
C00C C006 C005 133.35(14) . . ?
C00C C006 C008 119.77(14) . . ?
C004 C007 C00I 128.54(14) . . ?
C00D C007 C004 109.07(13) . . ?
C00D C007 C00I 122.34(14) . . ?
C006 C008 C009 109.87(13) . . ?
C00E C008 C006 121.64(14) . . ?
C00E C008 C009 128.48(14) . . ?
O001 C009 N002 125.81(14) . . ?
O001 C009 C008 130.48(14) . . ?
N002 C009 C008 103.71(12) . . ?
C00H C00A C004 120.58(15) . . ?
C00K C00A C004 121.13(16) . . ?
C00K C00A C00H 118.26(17) . . ?
H00A C00B H00B 109.5 . . ?
H00A C00B H00C 109.5 . . ?
H00B C00B H00C 109.5 . . ?
C00D C00B H00A 109.5 . . ?
C00D C00B H00B 109.5 . . ?
C00D C00B H00C 109.5 . . ?
C006 C00C H00D 120.8 . . ?
C006 C00C C00F 118.32(15) . . ?
C00F C00C H00D 120.8 . . ?
N002 C00D C00B 122.01(14) . . ?
C007 C00D N002 105.95(13) . . ?
C007 C00D C00B 131.96(15) . . ?
C008 C00E H00E 120.9 . . ?
C00J C00E C008 118.15(15) . . ?
C00J C00E H00E 120.9 . . ?
C00C C00F H00F 119.3 . . ?
C00J C00F C00C 121.36(16) . . ?
C00J C00F H00F 119.3 . . ?
C00M C00G C00I 121.90(15) . . ?
C00M C00G C00N 118.94(17) . . ?
C00N C00G C00I 119.01(17) . . ?
C00A C00H H00H 119.5 . . ?
C00L C00H C00A 121.0(2) . . ?
C00L C00H H00H 119.5 . . ?
O003 C00I C007 119.89(16) . . ?
O003 C00I C00G 119.96(16) . . ?
C007 C00I C00G 120.10(14) . . ?
C00E C00J C00F 120.76(16) . . ?
C00E C00J H00J 119.6 . . ?
C00F C00J H00J 119.6 . . ?
C00A C00K H00K 120.0 . . ?
C00A C00K C00P 119.9(2) . . ?
C00P C00K H00K 120.0 . . ?
C00H C00L H00L 119.9 . . ?
C00O C00L C00H 120.2(2) . . ?
C00O C00L H00L 119.9 . . ?
C00G C00M H00M 119.8 . . ?
C00G C00M C00Q 120.40(19) . . ?
C00Q C00M H00M 119.8 . . ?
C00G C00N H00N 119.9 . . ?
C00R C00N C00G 120.1(2) . . ?
C00R C00N H00N 119.9 . . ?
C00L C00O H00O 120.2 . . ?
C00P C00O C00L 119.59(19) . . ?
C00P C00O H00O 120.2 . . ?
C00K C00P H00P 119.5 . . ?
C00O C00P C00K 121.0(2) . . ?
C00O C00P H00P 119.5 . . ?
C00M C00Q H00Q 120.0 . . ?
C00S C00Q C00M 119.9(2) . . ?
C00S C00Q H00Q 120.0 . . ?
C00N C00R H00R 119.9 . . ?
C00S C00R C00N 120.2(2) . . ?
C00S C00R H00R 119.9 . . ?
C00Q C00S C00R 120.4(2) . . ?
C00Q C00S H00S 119.8 . . ?
C00R C00S H00S 119.8 . . ?
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 C009 1.2020(18) . ?
N002 C005 1.3881(19) . ?
N002 C009 1.4182(19) . ?
N002 C00D 1.3790(19) . ?
O003 C00I 1.217(2) . ?
C004 C005 1.366(2) . ?
C004 C007 1.453(2) . ?
C004 C00A 1.475(2) . ?
C005 C006 1.456(2) . ?
C006 C008 1.402(2) . ?
C006 C00C 1.387(2) . ?
C007 C00D 1.376(2) . ?
C007 C00I 1.484(2) . ?
C008 C009 1.480(2) . ?
C008 C00E 1.383(2) . ?
C00A C00H 1.391(2) . ?
C00A C00K 1.386(2) . ?
C00B H00A 0.9600 . ?
C00B H00B 0.9600 . ?
C00B H00C 0.9600 . ?
C00B C00D 1.484(2) . ?
C00C H00D 0.9300 . ?
C00C C00F 1.391(2) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.382(2) . ?
C00F H00F 0.9300 . ?
C00F C00J 1.386(3) . ?
C00G C00I 1.481(2) . ?
C00G C00M 1.377(3) . ?
C00G C00N 1.391(2) . ?
C00H H00H 0.9300 . ?
C00H C00L 1.379(3) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00P 1.388(3) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.367(4) . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.386(3) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.376(3) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.368(4) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.364(4) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.369(4) . ?
C00S H00S 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
N002 C005 C006 C008 1.01(15) . . . . ?
N002 C005 C006 C00C -177.03(14) . . . . ?
C004 C005 C006 C008 174.67(19) . . . . ?
C004 C005 C006 C00C -3.4(3) . . . . ?
C004 C007 C00D N002 0.30(16) . . . . ?
C004 C007 C00D C00B -176.56(16) . . . . ?
C004 C007 C00I O003 -130.4(2) . . . . ?
C004 C007 C00I C00G 52.2(2) . . . . ?
C004 C00A C00H C00L 176.63(16) . . . . ?
C004 C00A C00K C00P -178.15(18) . . . . ?
C005 N002 C009 O001 -177.59(14) . . . . ?
C005 N002 C009 C008 2.21(15) . . . . ?
C005 N002 C00D C007 1.02(16) . . . . ?
C005 N002 C00D C00B 178.26(13) . . . . ?
C005 C004 C007 C00D -1.49(17) . . . . ?
C005 C004 C007 C00I 176.17(15) . . . . ?
C005 C004 C00A C00H 53.6(2) . . . . ?
C005 C004 C00A C00K -128.41(18) . . . . ?
C005 C006 C008 C009 0.35(15) . . . . ?
C005 C006 C008 C00E -178.67(13) . . . . ?
C005 C006 C00C C00F 178.44(15) . . . . ?
C006 C008 C009 O001 178.27(15) . . . . ?
C006 C008 C009 N002 -1.52(14) . . . . ?
C006 C008 C00E C00J -0.2(2) . . . . ?
C006 C00C C00F C00J -0.4(2) . . . . ?
C007 C004 C005 N002 2.07(16) . . . . ?
C007 C004 C005 C006 -171.56(19) . . . . ?
C007 C004 C00A C00H -126.36(17) . . . . ?
C007 C004 C00A C00K 51.6(2) . . . . ?
C008 C006 C00C C00F 0.6(2) . . . . ?
C008 C00E C00J C00F 0.4(2) . . . . ?
C009 N002 C005 C004 -178.18(11) . . . . ?
C009 N002 C005 C006 -2.08(15) . . . . ?
C009 N002 C00D C007 175.82(15) . . . . ?
C009 N002 C00D C00B -6.9(3) . . . . ?
C009 C008 C00E C00J -179.02(14) . . . . ?
C00A C004 C005 N002 -177.92(13) . . . . ?
C00A C004 C005 C006 8.5(3) . . . . ?
C00A C004 C007 C00D 178.49(14) . . . . ?
C00A C004 C007 C00I -3.8(3) . . . . ?
C00A C00H C00L C00O 1.6(3) . . . . ?
C00A C00K C00P C00O 1.5(3) . . . . ?
C00C C006 C008 C009 178.71(12) . . . . ?
C00C C006 C008 C00E -0.3(2) . . . . ?
C00C C00F C00J C00E -0.1(2) . . . . ?
C00D N002 C005 C004 -2.01(16) . . . . ?
C00D N002 C005 C006 174.09(11) . . . . ?
C00D N002 C009 O001 7.7(3) . . . . ?
C00D N002 C009 C008 -172.55(15) . . . . ?
C00D C007 C00I O003 47.0(3) . . . . ?
C00D C007 C00I C00G -130.41(17) . . . . ?
C00E C008 C009 O001 -2.8(3) . . . . ?
C00E C008 C009 N002 177.41(14) . . . . ?
C00G C00M C00Q C00S 1.0(5) . . . . ?
C00G C00N C00R C00S -1.4(5) . . . . ?
C00H C00A C00K C00P -0.1(3) . . . . ?
C00H C00L C00O C00P -0.2(3) . . . . ?
C00I C007 C00D N002 -177.54(14) . . . . ?
C00I C007 C00D C00B 5.6(3) . . . . ?
C00I C00G C00M C00Q 175.4(2) . . . . ?
C00I C00G C00N C00R -175.4(2) . . . . ?
C00K C00A C00H C00L -1.4(3) . . . . ?
C00L C00O C00P C00K -1.4(4) . . . . ?
C00M C00G C00I O003 -158.6(2) . . . . ?
C00M C00G C00I C007 18.8(3) . . . . ?
C00M C00G C00N C00R 0.2(4) . . . . ?
C00M C00Q C00S C00R -2.2(6) . . . . ?
C00N C00G C00I O003 16.8(3) . . . . ?
C00N C00G C00I C007 -165.78(18) . . . . ?
C00N C00G C00M C00Q 0.0(3) . . . . ?
C00N C00R C00S C00Q 2.4(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352534
