#------------------------------------------------------------------------------
#$Date: 2017-10-13 12:31:46 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/74/2237407.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2237407
loop_
_publ_author_name
'Srinivasan, Thothadri'
'Yuvaraj, Panneerselvam'
'Reddy, Boreddy S. R.'
'Velmurugan, Devadasan'
_publ_section_title
;
 2-Chloro-8,8-dimethyl-8,9-dihydro-7H-chromeno[2,3-b]quinoline-10,12-dione
;
_journal_coeditor_code           SU2550
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o253
_journal_paper_doi               10.1107/S1600536813001062
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H14 Cl N O3'
_chemical_formula_moiety         'C18 H14 Cl N O3'
_chemical_formula_sum            'C18 H14 Cl N O3'
_chemical_formula_weight         327.75
_chemical_name_systematic
;
2-Chloro-8,8-dimethyl-8,9-dihydro-7H-chromeno[2,3-b]quinoline-
10,12-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.265(3)
_cell_angle_beta                 73.868(2)
_cell_angle_gamma                64.998(5)
_cell_formula_units_Z            4
_cell_length_a                   11.4135(4)
_cell_length_b                   11.6663(5)
_cell_length_c                   13.5810(6)
_cell_measurement_reflns_used    7488
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      1.62
_cell_volume                     1515.11(12)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26747
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.9242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0783P)²+0.7873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                5384
_reflns_number_total             7488
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2550.cif
_cod_data_source_block           I
_cod_database_code               2237407
_cod_database_fobs_code          2237407
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.5452(2) 0.2391(2) 0.17141(17) 0.0507(5) Uani d . 1 1
C C1' 0.7356(2) 0.4947(2) 0.32726(17) 0.0547(5) Uani d . 1 1
C C2 0.6544(2) 0.2742(2) 0.14200(17) 0.0528(5) Uani d . 1 1
H H2 0.7376 0.2098 0.1389 0.063 Uiso calc R 1 1
C C2' 0.7043(2) 0.3837(2) 0.35361(17) 0.0558(6) Uani d . 1 1
H H2' 0.7703 0.3019 0.3552 0.067 Uiso calc R 1 1
C C3' 0.5750(2) 0.3948(2) 0.37743(17) 0.0525(5) Uani d . 1 1
H H3' 0.5532 0.3209 0.3951 0.063 Uiso calc R 1 1
C C3 0.64025(19) 0.4033(2) 0.11754(17) 0.0492(5) Uani d . 1 1
H H3 0.7135 0.4271 0.0973 0.059 Uiso calc R 1 1
C C4 0.51544(18) 0.4985(2) 0.12322(14) 0.0411(4) Uani d . 1 1
C C4' 0.4777(2) 0.51767(19) 0.37477(15) 0.0432(4) Uani d . 1 1
C C5 0.40526(18) 0.4646(2) 0.15103(15) 0.0422(4) Uani d . 1 1
C C5' 0.5084(2) 0.62854(19) 0.35132(15) 0.0435(4) Uani d . 1 1
C C6' 0.6394(2) 0.6162(2) 0.32709(17) 0.0511(5) Uani d . 1 1
H H6' 0.6617 0.6895 0.3109 0.061 Uiso calc R 1 1
C C6 0.4216(2) 0.3327(2) 0.17485(17) 0.0489(5) Uani d . 1 1
H H6 0.3490 0.3083 0.1930 0.059 Uiso calc R 1 1
C C7' 0.4033(2) 0.75624(19) 0.35395(16) 0.0448(4) Uani d . 1 1
C C7 0.27378(19) 0.5668(2) 0.15261(17) 0.0458(5) Uani d . 1 1
C C8 0.27349(17) 0.6992(2) 0.13091(15) 0.0401(4) Uani d . 1 1
C C8' 0.27101(19) 0.75360(18) 0.37550(14) 0.0386(4) Uani d . 1 1
C C9 0.38973(17) 0.7232(2) 0.10728(14) 0.0395(4) Uani d . 1 1
C C9' 0.25063(19) 0.63696(18) 0.39621(15) 0.0403(4) Uani d . 1 1
C C10 0.15855(18) 0.8078(2) 0.13264(16) 0.0431(4) Uani d . 1 1
H H10 0.0782 0.7981 0.1466 0.052 Uiso calc R 1 1
C C10' 0.15975(19) 0.86517(18) 0.37749(15) 0.0406(4) Uani d . 1 1
H H10' 0.1675 0.9457 0.3645 0.049 Uiso calc R 1 1
C C11 0.16353(18) 0.9292(2) 0.11373(16) 0.0433(4) Uani d . 1 1
C C11' 0.0377(2) 0.85759(19) 0.39857(16) 0.0419(4) Uani d . 1 1
C C12 0.28618(19) 0.9417(2) 0.09298(16) 0.0452(4) Uani d . 1 1
C C12' 0.0290(2) 0.73483(19) 0.41838(16) 0.0443(4) Uani d . 1 1
C C13 0.2948(2) 1.0714(2) 0.0769(2) 0.0595(6) Uani d . 1 1
H H13A 0.3744 1.0758 0.0288 0.071 Uiso calc R 1 1
H H13B 0.3009 1.0774 0.1446 0.071 Uiso calc R 1 1
C C13' -0.1015(2) 0.7213(2) 0.4426(2) 0.0604(6) Uani d . 1 1
H H13C -0.0945 0.6345 0.4897 0.072 Uiso calc R 1 1
H H13D -0.1256 0.7286 0.3770 0.072 Uiso calc R 1 1
C C14 0.1788(2) 1.1890(2) 0.0318(2) 0.0574(6) Uani d . 1 1
C C14' -0.2096(2) 0.8249(2) 0.4948(2) 0.0547(5) Uani d . 1 1
C C15' -0.2116(2) 0.9614(2) 0.4250(2) 0.0583(6) Uani d . 1 1
H H15A -0.2399 0.9786 0.3584 0.070 Uiso calc R 1 1
H H15B -0.2753 1.0267 0.4606 0.070 Uiso calc R 1 1
C C15 0.0525(2) 1.1739(2) 0.1015(2) 0.0668(7) Uani d . 1 1
H H15C 0.0477 1.1832 0.1709 0.080 Uiso calc R 1 1
H H15D -0.0214 1.2446 0.0697 0.080 Uiso calc R 1 1
C C16 0.0408(2) 1.0454(2) 0.1164(2) 0.0532(5) Uani d . 1 1
C C16' -0.0816(2) 0.97710(19) 0.40067(17) 0.0470(5) Uani d . 1 1
C C17 0.1858(3) 1.3168(3) 0.0318(3) 0.0908(11) Uani d . 1 1
H H17A 0.2678 1.3235 -0.0077 0.136 Uiso calc R 1 1
H H17B 0.1789 1.3172 0.1038 0.136 Uiso calc R 1 1
H H17C 0.1153 1.3900 -0.0007 0.136 Uiso calc R 1 1
C C17' -0.3419(3) 0.8143(3) 0.5042(3) 0.0808(9) Uani d . 1 1
H H17D -0.4098 0.8793 0.5368 0.121 Uiso calc R 1 1
H H17E -0.3400 0.7283 0.5472 0.121 Uiso calc R 1 1
H H17F -0.3586 0.8286 0.4345 0.121 Uiso calc R 1 1
C C18 0.1796(3) 1.1930(3) -0.0825(2) 0.0802(8) Uani d . 1 1
H H18A 0.2588 1.2024 -0.1261 0.120 Uiso calc R 1 1
H H18B 0.1058 1.2663 -0.1102 0.120 Uiso calc R 1 1
H H18C 0.1746 1.1130 -0.0826 0.120 Uiso calc R 1 1
C C18' -0.1844(2) 0.8035(3) 0.6060(2) 0.0637(6) Uani d . 1 1
H H18D -0.2542 0.8674 0.6386 0.096 Uiso calc R 1 1
H H18E -0.1031 0.8129 0.6004 0.096 Uiso calc R 1 1
H H18F -0.1803 0.7168 0.6487 0.096 Uiso calc R 1 1
N N1 0.39826(15) 0.83855(18) 0.08958(14) 0.0470(4) Uani d . 1 1
N N1' 0.13495(18) 0.62525(16) 0.41741(14) 0.0474(4) Uani d . 1 1
O O1 0.17423(15) 0.54410(18) 0.16973(18) 0.0723(5) Uani d . 1 1
O O1' 0.42395(16) 0.85595(16) 0.33981(16) 0.0663(5) Uani d . 1 1
O O2' 0.35174(14) 0.52027(13) 0.39693(12) 0.0485(3) Uani d . 1 1
O O2 0.50909(12) 0.62565(14) 0.10098(11) 0.0463(3) Uani d . 1 1
O O3 -0.06431(15) 1.03402(18) 0.13335(19) 0.0777(6) Uani d . 1 1
O O3' -0.07287(16) 1.08344(15) 0.38172(16) 0.0648(5) Uani d . 1 1
Cl Cl1' 0.89836(6) 0.48087(7) 0.29361(6) 0.0808(2) Uani d . 1 1
Cl Cl1 0.56258(7) 0.07546(6) 0.20440(6) 0.0733(2) Uani d . 1 1
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'
Cl Cl 0.1484 0.1585 '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
C6 C1 C2 120.8(2)
C6 C1 Cl1 118.75(18)
C2 C1 Cl1 120.41(17)
C6' C1' C2' 121.0(2)
C6' C1' Cl1' 119.3(2)
C2' C1' Cl1' 119.64(17)
C3 C2 C1 120.21(19)
C3 C2 H2 119.9
C1 C2 H2 119.9
C3' C2' C1' 119.8(2)
C3' C2' H2' 120.1
C1' C2' H2' 120.1
C2' C3' C4' 119.2(2)
C2' C3' H3' 120.4
C4' C3' H3' 120.4
C2 C3 C4 119.4(2)
C2 C3 H3 120.3
C4 C3 H3 120.3
O2 C4 C3 116.00(18)
O2 C4 C5 123.13(17)
C3 C4 C5 120.9(2)
O2' C4' C5' 123.44(17)
O2' C4' C3' 115.37(19)
C5' C4' C3' 121.2(2)
C4 C5 C6 118.95(18)
C4 C5 C7 120.38(19)
C6 C5 C7 120.65(18)
C4' C5' C6' 119.05(18)
C4' C5' C7' 119.92(19)
C6' C5' C7' 121.02(19)
C1' C6' C5' 119.6(2)
C1' C6' H6' 120.2
C5' C6' H6' 120.2
C1 C6 C5 119.7(2)
C1 C6 H6 120.1
C5 C6 H6 120.1
O1' C7' C8' 122.76(18)
O1' C7' C5' 123.1(2)
C8' C7' C5' 114.11(17)
O1 C7 C8 122.87(19)
O1 C7 C5 123.4(2)
C8 C7 C5 113.76(17)
C10 C8 C9 116.18(18)
C10 C8 C7 122.19(17)
C9 C8 C7 121.63(17)
C10' C8' C9' 116.13(18)
C10' C8' C7' 122.48(17)
C9' C8' C7' 121.38(17)
N1 C9 O2 112.46(16)
N1 C9 C8 125.55(17)
O2 C9 C8 121.99(18)
N1' C9' O2' 112.55(16)
N1' C9' C8' 125.45(17)
O2' C9' C8' 121.99(18)
C11 C10 C8 119.92(17)
C11 C10 H10 120.0
C8 C10 H10 120.0
C11' C10' C8' 120.33(17)
C11' C10' H10' 119.8
C8' C10' H10' 119.8
C10 C11 C12 119.19(18)
C10 C11 C16 120.10(17)
C12 C11 C16 120.71(19)
C10' C11' C12' 118.57(18)
C10' C11' C16' 120.37(17)
C12' C11' C16' 121.06(18)
N1 C12 C11 121.82(19)
N1 C12 C13 117.67(18)
C11 C12 C13 120.49(18)
N1' C12' C11' 122.37(19)
N1' C12' C13' 117.04(18)
C11' C12' C13' 120.59(18)
C12 C13 C14 113.78(19)
C12 C13 H13A 108.8
C14 C13 H13A 108.8
C12 C13 H13B 108.8
C14 C13 H13B 108.8
H13A C13 H13B 107.7
C12' C13' C14' 113.01(18)
C12' C13' H13C 109.0
C14' C13' H13C 109.0
C12' C13' H13D 109.0
C14' C13' H13D 109.0
H13C C13' H13D 107.8
C13 C14 C17 110.4(2)
C13 C14 C18 109.7(2)
C17 C14 C18 109.3(2)
C13 C14 C15 108.6(2)
C17 C14 C15 109.3(2)
C18 C14 C15 109.5(2)
C18' C14' C17' 109.1(2)
C18' C14' C13' 110.3(2)
C17' C14' C13' 109.4(2)
C18' C14' C15' 109.7(2)
C17' C14' C15' 109.6(2)
C13' C14' C15' 108.7(2)
C16' C15' C14' 113.85(18)
C16' C15' H15A 108.8
C14' C15' H15A 108.8
C16' C15' H15B 108.8
C14' C15' H15B 108.8
H15A C15' H15B 107.7
C16 C15 C14 114.19(19)
C16 C15 H15C 108.7
C14 C15 H15C 108.7
C16 C15 H15D 108.7
C14 C15 H15D 108.7
H15C C15 H15D 107.6
O3 C16 C11 120.3(2)
O3 C16 C15 122.1(2)
C11 C16 C15 117.52(18)
O3' C16' C11' 120.49(19)
O3' C16' C15' 121.99(19)
C11' C16' C15' 117.51(18)
C14 C17 H17A 109.5
C14 C17 H17B 109.5
H17A C17 H17B 109.5
C14 C17 H17C 109.5
H17A C17 H17C 109.5
H17B C17 H17C 109.5
C14' C17' H17D 109.5
C14' C17' H17E 109.5
H17D C17' H17E 109.5
C14' C17' H17F 109.5
H17D C17' H17F 109.5
H17E C17' H17F 109.5
C14 C18 H18A 109.5
C14 C18 H18B 109.5
H18A C18 H18B 109.5
C14 C18 H18C 109.5
H18A C18 H18C 109.5
H18B C18 H18C 109.5
C14' C18' H18D 109.5
C14' C18' H18E 109.5
H18D C18' H18E 109.5
C14' C18' H18F 109.5
H18D C18' H18F 109.5
H18E C18' H18F 109.5
C9 N1 C12 117.33(16)
C9' N1' C12' 117.15(17)
C9' O2' C4' 119.03(15)
C9 O2 C4 118.93(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C6 1.372(3)
C1 C2 1.385(3)
C1 Cl1 1.735(2)
C1' C6' 1.377(3)
C1' C2' 1.388(4)
C1' Cl1' 1.736(2)
C2 C3 1.370(3)
C2 H2 0.9300
C2' C3' 1.379(3)
C2' H2' 0.9300
C3' C4' 1.389(3)
C3' H3' 0.9300
C3 C4 1.390(3)
C3 H3 0.9300
C4 O2 1.378(2)
C4 C5 1.390(3)
C4' O2' 1.374(3)
C4' C5' 1.388(3)
C5 C6 1.395(3)
C5 C7 1.470(3)
C5' C6' 1.393(3)
C5' C7' 1.471(3)
C6' H6' 0.9300
C6 H6 0.9300
C7' O1' 1.222(2)
C7' C8' 1.468(3)
C7 O1 1.216(2)
C7 C8 1.466(3)
C8 C10 1.387(3)
C8 C9 1.398(3)
C8' C10' 1.384(3)
C8' C9' 1.395(3)
C9 N1 1.322(3)
C9 O2 1.361(2)
C9' N1' 1.326(3)
C9' O2' 1.362(2)
C10 C11 1.371(3)
C10 H10 0.9300
C10' C11' 1.377(3)
C10' H10' 0.9300
C11 C12 1.409(3)
C11 C16 1.484(3)
C11' C12' 1.402(3)
C11' C16' 1.483(3)
C12 N1 1.339(3)
C12 C13 1.492(3)
C12' N1' 1.339(3)
C12' C13' 1.497(3)
C13 C14 1.527(3)
C13 H13A 0.9700
C13 H13B 0.9700
C13' C14' 1.532(3)
C13' H13C 0.9700
C13' H13D 0.9700
C14 C17 1.527(3)
C14 C18 1.533(4)
C14 C15 1.531(3)
C14' C18' 1.529(4)
C14' C17' 1.533(3)
C14' C15' 1.533(3)
C15' C16' 1.503(3)
C15' H15A 0.9700
C15' H15B 0.9700
C15 C16 1.499(3)
C15 H15C 0.9700
C15 H15D 0.9700
C16 O3 1.212(3)
C16' O3' 1.216(2)
C17 H17A 0.9600
C17 H17B 0.9600
C17 H17C 0.9600
C17' H17D 0.9600
C17' H17E 0.9600
C17' H17F 0.9600
C18 H18A 0.9600
C18 H18B 0.9600
C18 H18C 0.9600
C18' H18D 0.9600
C18' H18E 0.9600
C18' H18F 0.9600
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C2 H2 O3 1_645.01 0.93 2.33 3.255(3) 174
C2' H2' O3' 1_645.02 0.93 2.38 3.309(3) 173
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
C6 C1 C2 C3 1.1(3)
Cl1 C1 C2 C3 -179.03(17)
C6' C1' C2' C3' 1.7(3)
Cl1' C1' C2' C3' -178.16(17)
C1' C2' C3' C4' -0.1(3)
C1 C2 C3 C4 0.4(3)
C2 C3 C4 O2 177.88(18)
C2 C3 C4 C5 -1.4(3)
C2' C3' C4' O2' 178.43(18)
C2' C3' C4' C5' -1.7(3)
O2 C4 C5 C6 -178.33(17)
C3 C4 C5 C6 0.9(3)
O2 C4 C5 C7 3.2(3)
C3 C4 C5 C7 -177.54(18)
O2' C4' C5' C6' -178.27(18)
C3' C4' C5' C6' 1.9(3)
O2' C4' C5' C7' 2.7(3)
C3' C4' C5' C7' -177.18(19)
C2' C1' C6' C5' -1.5(3)
Cl1' C1' C6' C5' 178.33(16)
C4' C5' C6' C1' -0.3(3)
C7' C5' C6' C1' 178.77(19)
C2 C1 C6 C5 -1.6(3)
Cl1 C1 C6 C5 178.52(16)
C4 C5 C6 C1 0.6(3)
C7 C5 C6 C1 179.05(19)
C4' C5' C7' O1' 175.9(2)
C6' C5' C7' O1' -3.1(3)
C4' C5' C7' C8' -3.9(3)
C6' C5' C7' C8' 177.10(18)
C4 C5 C7 O1 175.2(2)
C6 C5 C7 O1 -3.2(3)
C4 C5 C7 C8 -4.4(3)
C6 C5 C7 C8 177.16(18)
O1 C7 C8 C10 2.6(3)
C5 C7 C8 C10 -177.72(18)
O1 C7 C8 C9 -177.4(2)
C5 C7 C8 C9 2.2(3)
O1' C7' C8' C10' 2.4(3)
C5' C7' C8' C10' -177.78(17)
O1' C7' C8' C9' -177.0(2)
C5' C7' C8' C9' 2.8(3)
C10 C8 C9 N1 1.9(3)
C7 C8 C9 N1 -178.08(19)
C10 C8 C9 O2 -178.65(17)
C7 C8 C9 O2 1.4(3)
C10' C8' C9' N1' -0.1(3)
C7' C8' C9' N1' 179.33(18)
C10' C8' C9' O2' -179.83(17)
C7' C8' C9' O2' -0.4(3)
C9 C8 C10 C11 -1.2(3)
C7 C8 C10 C11 178.79(19)
C9' C8' C10' C11' -0.3(3)
C7' C8' C10' C11' -179.69(18)
C8 C10 C11 C12 -0.2(3)
C8 C10 C11 C16 -179.46(19)
C8' C10' C11' C12' 0.3(3)
C8' C10' C11' C16' -179.97(18)
C10 C11 C12 N1 1.0(3)
C16 C11 C12 N1 -179.6(2)
C10 C11 C12 C13 -177.3(2)
C16 C11 C12 C13 2.0(3)
C10' C11' C12' N1' -0.1(3)
C16' C11' C12' N1' -179.75(19)
C10' C11' C12' C13' 179.5(2)
C16' C11' C12' C13' -0.2(3)
N1 C12 C13 C14 153.4(2)
C11 C12 C13 C14 -28.2(3)
N1' C12' C13' C14' 151.8(2)
C11' C12' C13' C14' -27.8(3)
C12 C13 C14 C17 172.4(2)
C12 C13 C14 C18 -67.0(3)
C12 C13 C14 C15 52.6(3)
C12' C13' C14' C18' -66.8(3)
C12' C13' C14' C17' 173.1(2)
C12' C13' C14' C15' 53.5(3)
C18' C14' C15' C16' 66.6(3)
C17' C14' C15' C16' -173.6(2)
C13' C14' C15' C16' -54.1(3)
C13 C14 C15 C16 -53.8(3)
C17 C14 C15 C16 -174.3(3)
C18 C14 C15 C16 65.9(3)
C10 C11 C16 O3 -1.4(4)
C12 C11 C16 O3 179.3(2)
C10 C11 C16 C15 176.5(2)
C12 C11 C16 C15 -2.8(3)
C14 C15 C16 O3 -152.3(3)
C14 C15 C16 C11 29.9(3)
C10' C11' C16' O3' 1.5(3)
C12' C11' C16' O3' -178.8(2)
C10' C11' C16' C15' -179.6(2)
C12' C11' C16' C15' 0.1(3)
C14' C15' C16' O3' -152.9(2)
C14' C15' C16' C11' 28.2(3)
O2 C9 N1 C12 179.43(17)
C8 C9 N1 C12 -1.1(3)
C11 C12 N1 C9 -0.5(3)
C13 C12 N1 C9 177.90(19)
O2' C9' N1' C12' -179.88(17)
C8' C9' N1' C12' 0.4(3)
C11' C12' N1' C9' -0.3(3)
C13' C12' N1' C9' -179.85(19)
N1' C9' O2' C4' 179.10(16)
C8' C9' O2' C4' -1.2(3)
C5' C4' O2' C9' 0.0(3)
C3' C4' O2' C9' 179.84(17)
N1 C9 O2 C4 176.59(16)
C8 C9 O2 C4 -2.9(3)
C3 C4 O2 C9 -178.66(17)
C5 C4 O2 C9 0.6(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 6058249
