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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/66/7106652.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_7106652
loop_
_publ_author_name
'Roy T. McBurney'
'Alexandra M. Z. Slawin'
'Laura A. Smart'
'Yanping Yu'
'John C. Walton'
_publ_section_title
;
 UV Promoted Phenanthridine Syntheses from Oxime Carbonate Derived Iminyl
 Radicals
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              7974
_journal_paper_doi               10.1039/c1cc12720a
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C17 H16 Cl N O3'
_chemical_formula_sum            'C17 H16 Cl N O3'
_chemical_formula_weight         317.76
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.759(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.039(14)
_cell_length_b                   7.017(5)
_cell_length_c                   19.280(12)
_cell_measurement_reflns_used    1443
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.6
_cell_measurement_theta_min      21.3
_cell_volume                     3236(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2075
_diffrn_reflns_av_sigmaI/netI    0.1329
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20550
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         68.08
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    2.191
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(5)
_refine_ls_extinction_coef       0.0053(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5616
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.1656
_refine_ls_R_factor_gt           0.1423
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3619
_refine_ls_wR_factor_ref         0.3976
_reflns_number_gt                3630
_reflns_number_total             5616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12720a.txt
_cod_data_source_block           4f
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7106652
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8610(3) 0.9547(13) 0.3978(4) 0.0730(19) Uani 1 1 d . . .
C2 C 0.8789(3) 1.0488(14) 0.3405(4) 0.079(2) Uani 1 1 d . . .
C3 C 0.9185(3) 1.1961(14) 0.3527(5) 0.085(2) Uani 1 1 d . . .
H3A H 0.9316 1.2597 0.3140 0.103 Uiso 1 1 calc R . .
C4 C 0.9388(3) 1.2502(16) 0.4186(5) 0.089(3) Uani 1 1 d . . .
H4A H 0.9646 1.3527 0.4256 0.107 Uiso 1 1 calc R . .
C5 C 0.9212(4) 1.1534(17) 0.4747(5) 0.092(3) Uani 1 1 d . . .
H5A H 0.9362 1.1849 0.5207 0.110 Uiso 1 1 calc R . .
C6 C 0.8823(3) 1.0130(14) 0.4641(4) 0.078(2) Uani 1 1 d . . .
H6A H 0.8693 0.9525 0.5034 0.094 Uiso 1 1 calc R . .
C7 C 0.8206(3) 0.7902(14) 0.3907(4) 0.0744(19) Uani 1 1 d . . .
C8 C 0.8299(3) 0.6323(15) 0.3498(5) 0.086(2) Uani 1 1 d . . .
H8A H 0.8617 0.6302 0.3242 0.103 Uiso 1 1 calc R . .
C9 C 0.7943(3) 0.4802(16) 0.3455(5) 0.091(2) Uani 1 1 d . . .
H9A H 0.8010 0.3751 0.3165 0.109 Uiso 1 1 calc R . .
C10 C 0.7483(3) 0.4792(14) 0.3838(5) 0.084(2) Uani 1 1 d . . .
Cl10 Cl 0.70158(9) 0.2903(4) 0.37836(11) 0.0966(8) Uani 1 1 d . . .
C11 C 0.7377(3) 0.6433(17) 0.4228(4) 0.088(2) Uani 1 1 d . . .
H11A H 0.7048 0.6496 0.4463 0.105 Uiso 1 1 calc R . .
C12 C 0.7740(3) 0.7924(16) 0.4271(4) 0.079(2) Uani 1 1 d . . .
H12A H 0.7672 0.8991 0.4554 0.095 Uiso 1 1 calc R . .
C13 C 0.8571(3) 1.0053(14) 0.2692(5) 0.080(2) Uani 1 1 d . . .
N14 N 0.8960(3) 0.9810(14) 0.2262(3) 0.089(2) Uani 1 1 d . . .
O15 O 0.8696(2) 0.9536(11) 0.1574(3) 0.0904(17) Uani 1 1 d . . .
C16 C 0.9092(4) 0.9266(16) 0.1111(5) 0.093(3) Uani 1 1 d . . .
O16 O 0.9594(2) 0.9368(12) 0.1254(3) 0.098(2) Uani 1 1 d . . .
O17 O 0.8803(2) 0.8922(13) 0.0508(3) 0.107(2) Uani 1 1 d . . .
C18 C 0.9135(5) 0.866(3) -0.0073(6) 0.125(5) Uani 1 1 d . . .
H18A H 0.8927 0.7869 -0.0438 0.150 Uiso 1 1 calc R . .
H18B H 0.9488 0.7990 0.0087 0.150 Uiso 1 1 calc R . .
C19 C 0.9260(6) 1.056(3) -0.0362(6) 0.145(7) Uani 1 1 d . . .
H19A H 0.9493 1.0406 -0.0748 0.217 Uiso 1 1 calc R . .
H19B H 0.9461 1.1342 0.0004 0.217 Uiso 1 1 calc R . .
H19C H 0.8910 1.1197 -0.0533 0.217 Uiso 1 1 calc R . .
C20 C 0.7967(3) 0.9977(14) 0.2456(4) 0.082(2) Uani 1 1 d . . .
H20A H 0.7867 1.1054 0.2145 0.124 Uiso 1 1 calc R . .
H20B H 0.7752 1.0045 0.2861 0.124 Uiso 1 1 calc R . .
H20C H 0.7882 0.8780 0.2206 0.124 Uiso 1 1 calc R . .
C21 C 1.0646(3) 0.4447(15) 0.3134(5) 0.088(2) Uani 1 1 d . . .
C22 C 1.0161(3) 0.5433(14) 0.2843(5) 0.086(2) Uani 1 1 d . . .
C23 C 0.9933(4) 0.6913(14) 0.3241(6) 0.099(3) Uani 1 1 d . . .
H23A H 0.9623 0.7636 0.3043 0.119 Uiso 1 1 calc R . .
C24 C 1.0160(4) 0.7286(14) 0.3900(5) 0.092(3) Uani 1 1 d . . .
H24A H 0.9996 0.8251 0.4159 0.110 Uiso 1 1 calc R . .
C25 C 1.0619(4) 0.6316(16) 0.4208(5) 0.098(3) Uani 1 1 d . . .
H25A H 1.0764 0.6577 0.4675 0.117 Uiso 1 1 calc R . .
C26 C 1.0864(4) 0.4945(16) 0.3815(6) 0.098(3) Uani 1 1 d . . .
H26A H 1.1191 0.4317 0.4015 0.118 Uiso 1 1 calc R . .
C27 C 1.0907(3) 0.2803(17) 0.2789(4) 0.083(2) Uani 1 1 d . . .
C28 C 1.0589(3) 0.1277(15) 0.2543(5) 0.089(2) Uani 1 1 d . . .
H28A H 1.0198 0.1268 0.2587 0.107 Uiso 1 1 calc R . .
C29 C 1.0829(4) -0.0242(16) 0.2234(5) 0.093(3) Uani 1 1 d . . .
H29A H 1.0605 -0.1293 0.2069 0.112 Uiso 1 1 calc R . .
C30 C 1.1404(3) -0.0250(18) 0.2159(5) 0.092(3) Uani 1 1 d . . .
Cl30 Cl 1.17159(9) -0.2100(5) 0.17719(14) 0.1075(9) Uani 1 1 d . . .
C31 C 1.1715(3) 0.1398(19) 0.2366(5) 0.101(3) Uani 1 1 d . . .
H31A H 1.2099 0.1465 0.2292 0.121 Uiso 1 1 calc R . .
C32 C 1.1466(3) 0.2928(18) 0.2677(5) 0.092(2) Uani 1 1 d . . .
H32A H 1.1676 0.4039 0.2810 0.111 Uiso 1 1 calc R . .
C33 C 0.9914(3) 0.5050(15) 0.2125(5) 0.088(2) Uani 1 1 d . . .
N34 N 0.9374(3) 0.4905(14) 0.2087(4) 0.093(2) Uani 1 1 d . . .
O35 O 0.9167(2) 0.4619(12) 0.1372(3) 0.0974(19) Uani 1 1 d . . .
C36 C 0.8600(4) 0.4412(17) 0.1284(7) 0.103(3) Uani 1 1 d . . .
O36 O 0.8297(3) 0.4458(17) 0.1760(4) 0.125(3) Uani 1 1 d . . .
O37 O 0.8466(3) 0.4154(12) 0.0621(4) 0.108(2) Uani 1 1 d . . .
C38 C 0.7878(4) 0.387(2) 0.0395(7) 0.128(5) Uani 1 1 d . . .
H38A H 0.7751 0.2633 0.0571 0.154 Uiso 1 1 calc R . .
H38B H 0.7653 0.4895 0.0583 0.154 Uiso 1 1 calc R . .
C39 C 0.7803(6) 0.389(3) -0.0360(8) 0.147(6) Uani 1 1 d . . .
H39A H 0.7407 0.3713 -0.0520 0.221 Uiso 1 1 calc R . .
H39B H 0.8022 0.2860 -0.0541 0.221 Uiso 1 1 calc R . .
H39C H 0.7931 0.5118 -0.0530 0.221 Uiso 1 1 calc R . .
C40 C 1.0244(4) 0.4860(19) 0.1506(5) 0.098(3) Uani 1 1 d . . .
H40A H 1.0144 0.3665 0.1262 0.147 Uiso 1 1 calc R . .
H40B H 1.0644 0.4856 0.1665 0.147 Uiso 1 1 calc R . .
H40C H 1.0159 0.5936 0.1189 0.147 Uiso 1 1 calc R . .
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'
Cl Cl 0.3639 0.7018 '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
C6 C1 C2 118.3(8) . . ?
C6 C1 C7 119.0(7) . . ?
C2 C1 C7 122.6(7) . . ?
C1 C2 C3 118.2(8) . . ?
C1 C2 C13 122.7(8) . . ?
C3 C2 C13 119.0(8) . . ?
C4 C3 C2 122.1(9) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C3 C4 C5 118.8(9) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C6 C5 C4 119.9(9) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C1 122.5(9) . . ?
C5 C6 H6A 118.7 . . ?
C1 C6 H6A 118.7 . . ?
C12 C7 C8 118.8(9) . . ?
C12 C7 C1 119.6(8) . . ?
C8 C7 C1 121.6(6) . . ?
C9 C8 C7 121.3(7) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C8 C9 C10 120.0(9) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C9 C10 C11 118.3(8) . . ?
C9 C10 Cl10 121.2(8) . . ?
C11 C10 Cl10 120.3(6) . . ?
C12 C11 C10 120.7(7) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C7 120.6(9) . . ?
C11 C12 H12A 119.7 . . ?
C7 C12 H12A 119.7 . . ?
N14 C13 C2 114.2(7) . . ?
N14 C13 C20 122.5(8) . . ?
C2 C13 C20 123.2(7) . . ?
C13 N14 O15 108.9(6) . . ?
C16 O15 N14 110.4(6) . . ?
O16 C16 O17 129.6(8) . . ?
O16 C16 O15 125.4(9) . . ?
O17 C16 O15 104.9(7) . . ?
C16 O17 C18 114.9(7) . . ?
O17 C18 C19 108.7(12) . . ?
O17 C18 H18A 110.0 . . ?
C19 C18 H18A 109.9 . . ?
O17 C18 H18B 110.0 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.4(10) . . ?
C26 C21 C27 118.2(9) . . ?
C22 C21 C27 124.2(9) . . ?
C21 C22 C23 118.9(9) . . ?
C21 C22 C33 121.3(9) . . ?
C23 C22 C33 119.7(9) . . ?
C24 C23 C22 120.1(10) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 122.5(10) . . ?
C23 C24 H24A 118.7 . . ?
C25 C24 H24A 118.8 . . ?
C24 C25 C26 118.0(9) . . ?
C24 C25 H25A 121.0 . . ?
C26 C25 H25A 121.0 . . ?
C25 C26 C21 122.8(10) . . ?
C25 C26 H26A 118.6 . . ?
C21 C26 H26A 118.6 . . ?
C28 C27 C32 120.8(10) . . ?
C28 C27 C21 120.7(7) . . ?
C32 C27 C21 118.4(9) . . ?
C27 C28 C29 120.6(8) . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
C28 C29 C30 120.6(10) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
C29 C30 C31 117.8(10) . . ?
C29 C30 Cl30 121.8(9) . . ?
C31 C30 Cl30 120.2(6) . . ?
C32 C31 C30 121.0(8) . . ?
C32 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C27 C32 C31 118.9(10) . . ?
C27 C32 H32A 120.5 . . ?
C31 C32 H32A 120.6 . . ?
N34 C33 C22 112.0(8) . . ?
N34 C33 C40 123.6(9) . . ?
C22 C33 C40 124.4(7) . . ?
C33 N34 O35 108.5(7) . . ?
C36 O35 N34 112.5(7) . . ?
O36 C36 O37 129.2(9) . . ?
O36 C36 O35 124.4(11) . . ?
O37 C36 O35 106.4(8) . . ?
C36 O37 C38 116.8(8) . . ?
C39 C38 O37 108.5(10) . . ?
C39 C38 H38A 110.0 . . ?
O37 C38 H38A 110.0 . . ?
C39 C38 H38B 110.0 . . ?
O37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.4 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C1 C6 1.390(11) . ?
C1 C2 1.392(12) . ?
C1 C7 1.505(12) . ?
C2 C3 1.410(13) . ?
C2 C13 1.454(13) . ?
C3 C4 1.368(13) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(13) . ?
C4 H4A 0.9500 . ?
C5 C6 1.359(14) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.381(9) . ?
C7 C8 1.391(13) . ?
C8 C9 1.366(14) . ?
C8 H8A 0.9500 . ?
C9 C10 1.389(11) . ?
C9 H9A 0.9500 . ?
C10 C11 1.413(15) . ?
C10 Cl10 1.733(9) . ?
C11 C12 1.360(14) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 N14 1.321(10) . ?
C13 C20 1.477(10) . ?
N14 O15 1.425(9) . ?
O15 C16 1.383(9) . ?
C16 O16 1.211(10) . ?
C16 O17 1.316(12) . ?
O17 C18 1.453(11) . ?
C18 C19 1.49(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.408(14) . ?
C21 C22 1.422(13) . ?
C21 C27 1.499(15) . ?
C22 C23 1.432(14) . ?
C22 C33 1.475(13) . ?
C23 C24 1.357(15) . ?
C23 H23A 0.9500 . ?
C24 C25 1.380(14) . ?
C24 H24A 0.9500 . ?
C25 C26 1.391(15) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.373(15) . ?
C27 C32 1.385(11) . ?
C28 C29 1.377(14) . ?
C28 H28A 0.9500 . ?
C29 C30 1.403(12) . ?
C29 H29A 0.9500 . ?
C30 C31 1.412(16) . ?
C30 Cl30 1.708(11) . ?
C31 C32 1.394(16) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 N34 1.295(10) . ?
C33 C40 1.503(13) . ?
N34 O35 1.431(10) . ?
O35 C36 1.363(10) . ?
C36 O36 1.227(12) . ?
C36 O37 1.300(13) . ?
O37 C38 1.451(11) . ?
C38 C39 1.449(18) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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
C6 C1 C2 C3 1.2(12) . . . . ?
C7 C1 C2 C3 -177.4(7) . . . . ?
C6 C1 C2 C13 -176.9(8) . . . . ?
C7 C1 C2 C13 4.5(12) . . . . ?
C1 C2 C3 C4 -1.2(13) . . . . ?
C13 C2 C3 C4 177.0(8) . . . . ?
C2 C3 C4 C5 2.1(13) . . . . ?
C3 C4 C5 C6 -3.1(13) . . . . ?
C4 C5 C6 C1 3.3(13) . . . . ?
C2 C1 C6 C5 -2.3(12) . . . . ?
C7 C1 C6 C5 176.4(8) . . . . ?
C6 C1 C7 C12 52.2(10) . . . . ?
C2 C1 C7 C12 -129.2(8) . . . . ?
C6 C1 C7 C8 -125.9(8) . . . . ?
C2 C1 C7 C8 52.7(11) . . . . ?
C12 C7 C8 C9 -0.6(13) . . . . ?
C1 C7 C8 C9 177.5(8) . . . . ?
C7 C8 C9 C10 -1.4(15) . . . . ?
C8 C9 C10 C11 4.1(14) . . . . ?
C8 C9 C10 Cl10 178.8(7) . . . . ?
C9 C10 C11 C12 -5.0(13) . . . . ?
Cl10 C10 C11 C12 -179.8(6) . . . . ?
C10 C11 C12 C7 3.1(13) . . . . ?
C8 C7 C12 C11 -0.3(12) . . . . ?
C1 C7 C12 C11 -178.4(7) . . . . ?
C1 C2 C13 N14 -131.6(10) . . . . ?
C3 C2 C13 N14 50.3(13) . . . . ?
C1 C2 C13 C20 51.2(13) . . . . ?
C3 C2 C13 C20 -126.9(9) . . . . ?
C2 C13 N14 O15 -175.7(8) . . . . ?
C20 C13 N14 O15 1.6(13) . . . . ?
C13 N14 O15 C16 -179.7(9) . . . . ?
N14 O15 C16 O16 -4.5(15) . . . . ?
N14 O15 C16 O17 176.5(8) . . . . ?
O16 C16 O17 C18 -1.1(18) . . . . ?
O15 C16 O17 C18 177.9(10) . . . . ?
C16 O17 C18 C19 -84.8(13) . . . . ?
C26 C21 C22 C23 2.3(12) . . . . ?
C27 C21 C22 C23 176.5(8) . . . . ?
C26 C21 C22 C33 178.1(8) . . . . ?
C27 C21 C22 C33 -7.7(13) . . . . ?
C21 C22 C23 C24 -3.7(13) . . . . ?
C33 C22 C23 C24 -179.6(9) . . . . ?
C22 C23 C24 C25 1.7(14) . . . . ?
C23 C24 C25 C26 1.8(15) . . . . ?
C24 C25 C26 C21 -3.2(15) . . . . ?
C22 C21 C26 C25 1.1(14) . . . . ?
C27 C21 C26 C25 -173.4(9) . . . . ?
C26 C21 C27 C28 123.4(9) . . . . ?
C22 C21 C27 C28 -50.8(13) . . . . ?
C26 C21 C27 C32 -61.5(11) . . . . ?
C22 C21 C27 C32 124.4(9) . . . . ?
C32 C27 C28 C29 5.7(14) . . . . ?
C21 C27 C28 C29 -179.2(8) . . . . ?
C27 C28 C29 C30 -0.5(14) . . . . ?
C28 C29 C30 C31 -4.3(14) . . . . ?
C28 C29 C30 Cl30 -179.5(8) . . . . ?
C29 C30 C31 C32 4.2(14) . . . . ?
Cl30 C30 C31 C32 179.5(7) . . . . ?
C28 C27 C32 C31 -5.8(13) . . . . ?
C21 C27 C32 C31 179.1(8) . . . . ?
C30 C31 C32 C27 0.7(14) . . . . ?
C21 C22 C33 N34 135.6(10) . . . . ?
C23 C22 C33 N34 -48.7(12) . . . . ?
C21 C22 C33 C40 -44.8(15) . . . . ?
C23 C22 C33 C40 131.0(11) . . . . ?
C22 C33 N34 O35 177.5(8) . . . . ?
C40 C33 N34 O35 -2.2(16) . . . . ?
C33 N34 O35 C36 178.7(9) . . . . ?
N34 O35 C36 O36 -0.1(17) . . . . ?
N34 O35 C36 O37 -179.7(9) . . . . ?
O36 C36 O37 C38 0(2) . . . . ?
O35 C36 O37 C38 179.2(11) . . . . ?
C36 O37 C38 C39 171.7(12) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139182002
