#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:34:05 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301843 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/42/4514217.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_4514217
loop_
_publ_author_name
'Grosheva, Daria'
'Cramer, Nicolai'
_publ_section_title
;
 Ketene Aminal Phosphates: Competent Substrates for Enantioselective
 Pd(0)-Catalyzed C--H Functionalizations
;
_journal_issue                   11
_journal_name_full               'ACS Catalysis'
_journal_page_first              7417
_journal_paper_doi               10.1021/acscatal.7b02783
_journal_volume                  7
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C18 H13 Cl2 N O'
_chemical_formula_sum            'C18 H13 Cl2 N O'
_chemical_formula_weight         330.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.78730(10)
_cell_length_b                   12.3631(2)
_cell_length_c                   25.2600(4)
_cell_measurement_reflns_used    13191
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.1450
_cell_measurement_theta_min      3.4850
_cell_volume                     1495.04(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  67.00   1.00    1.03    --   40.91 -57.00 -90.00   97
  2  ω     30.00  89.00   1.00    1.03    --   40.91-125.00-180.00   59
  3  ω     65.00 144.00   1.00    6.06    --  111.85 -77.00-150.00   79
  4  ω     68.00  94.00   1.00    6.06    --   94.00  45.00-153.75   26
  5  ω     83.00 110.00   1.00    6.06    --  111.85  61.00-150.00   27
  6  ω    113.00 177.00   1.00    6.06    --  111.85  77.00-180.00   64
  7  ω    126.00 177.00   1.00    6.06    --  111.85  77.00 -90.00   51
  8  ω    118.00 175.00   1.00    6.06    --  111.85  77.00  30.00   57
  9  ω    135.00 162.00   1.00    6.06    --  111.85  77.00  90.00   27
 10  ω    126.00 174.00   1.00    6.06    --  111.85  77.00  60.00   48
 11  ω     94.00 121.00   1.00    1.03    --   62.00  77.00 -83.53   27
 12  ω     79.00 178.00   1.00    6.06    --  111.85  77.00 -30.00   99
 13  ω     88.00 116.00   1.00    1.03    --   54.00  73.00  29.69   28
 14  ω     89.00 115.00   1.00    1.03    --   58.00  76.00 108.14   26
 15  ω     79.00 111.00   1.00    6.06    --  111.85  77.00  60.00   32
 16  ω     85.00 113.00   1.00    6.06    --  111.85  61.00  60.00   28
 17  ω     79.00 104.00   1.00    6.06    --  111.85  77.00  30.00   25
 18  ω     79.00 174.00   1.00    6.06    --  111.85  77.00   0.00   95
 19  ω     84.00 123.00   1.00    6.06    --  111.85  61.00 -60.00   39
 20  ω     80.00 173.00   1.00    6.06    --  111.85  77.00-120.00   93
 21  ω     79.00 148.00   1.00    6.06    --  111.85  77.00-150.00   69
 22  ω     79.00 104.00   1.00    6.06    --  111.85  77.00 -90.00   25
 23  ω     79.00 143.00   1.00    6.06    --  111.85  77.00 -60.00   64
 24  ω     80.00 105.00   1.00    6.06    --  111.85  77.00-180.00   25
 25  ω     60.00 101.00   1.00    6.06    --   90.00  64.00 -91.95   41
 26  ω     41.00  84.00   1.00    1.03    --   74.00  77.00  47.88   43
 27  ω     41.00  67.00   1.00    1.03    --   74.00  77.00   5.74   26
 28  ω     29.00  65.00   1.00    1.03    --   62.00  77.00 -83.53   36
 29  ω     21.00  49.00   1.00    1.03    --   54.00  78.00-146.45   28
 30  ω     21.00  46.00   1.00    1.03    --   54.00  79.00-101.11   25
 31  ω      5.00  33.00   1.00    1.03    --   42.00  89.00 -47.52   28
 32  ω     20.00  46.00   1.00    1.03    --   54.00  81.00 -11.49   26
 33  ω     22.00  64.00   1.00    1.03    --   54.00  73.00  29.69   42
 34  ω     29.00  73.00   1.00    1.03    --   58.00  76.00 108.14   44
 35  ω     30.00 105.00   1.00    1.03    --   62.00  77.00 148.86   75
 36  ω     83.00 171.00   1.00    6.06    --  111.85  61.00 120.00   88
 37  ω     83.00 135.00   1.00    6.06    --  111.85  61.00  90.00   52
 38  ω     84.00 171.00   1.00    6.06    --  111.85  61.00 150.00   87
 39  ω     80.00 107.00   1.00    6.06    --  111.85  77.00  90.00   27
 40  ω     79.00 105.00   1.00    6.06    --  111.85  77.00 120.00   26
 41  ω     11.00  36.00   1.00    1.03    --   46.00  84.00  88.00   25
 42  ω     12.00  37.00   1.00    1.03    --   46.00  82.00 178.49   25
 43  ω    -64.00  31.00   1.00    1.03    --  -40.91  38.00  90.00   95
 44  ω    -44.00 -13.00   1.00    1.03    --  -40.91 -57.00-150.00   31
 45  ω    -30.00  73.00   1.00    1.03    --   40.91 -77.00-180.00  103
 46  ω     30.00 105.00   1.00    6.06    --  111.85 -94.00-180.00   75
 47  ω     59.00 101.00   1.00    6.06    --  111.85-125.00  60.00   42
 48  ω     30.00 105.00   1.00    6.06    --  111.85 -94.00  90.00   75
 49  ω   -112.00 -16.00   1.00    1.03    --  -40.91 -38.00 -60.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21814
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.978
_diffrn_reflns_theta_min         3.499
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.902
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.634
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 1184 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0328
_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)+(0.0516P)²+0.3502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.680
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                3007
_reflns_number_total             3074
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs7b02783_si_003.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4514216--4514217.cif.'
_cod_database_code               4514217
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_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
Cl1 Cl -0.22164(15) 0.18677(5) 0.41233(2) 0.02625(17) Uani 1 1 d . . . . .
Cl2 Cl 0.32767(17) 0.98080(5) 0.45520(3) 0.03269(19) Uani 1 1 d . . . . .
N1 N 0.5226(5) 0.53726(17) 0.30146(8) 0.0210(4) Uani 1 1 d . . . . .
O1 O 0.8393(5) 0.66301(16) 0.27635(8) 0.0316(5) Uani 1 1 d . . . . .
C1 C 0.5753(6) 0.5447(2) 0.35896(10) 0.0206(5) Uani 1 1 d . . . . .
H1 H 0.773784 0.524675 0.366473 0.025 Uiso 1 1 calc R U . . .
C2 C 0.3831(6) 0.45663(19) 0.37958(9) 0.0194(5) Uani 1 1 d . . . . .
C3 C 0.3240(6) 0.4284(2) 0.43167(9) 0.0234(5) Uani 1 1 d . . . . .
H3 H 0.410565 0.465584 0.460191 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1368(7) 0.3452(2) 0.44139(9) 0.0246(6) Uani 1 1 d . . . . .
H4 H 0.095055 0.324565 0.476747 0.029 Uiso 1 1 calc R U . . .
C5 C 0.0099(6) 0.29162(19) 0.39903(10) 0.0208(5) Uani 1 1 d . . . . .
C6 C 0.0622(6) 0.3192(2) 0.34684(9) 0.0197(5) Uani 1 1 d . . . . .
H6 H -0.027079 0.282740 0.318370 0.024 Uiso 1 1 calc R U . . .
C7 C 0.2516(6) 0.40272(18) 0.33797(9) 0.0189(5) Uani 1 1 d . . . . .
C8 C 0.3362(6) 0.45173(18) 0.28790(9) 0.0206(5) Uani 1 1 d . . . . .
C9 C 0.2632(8) 0.4304(2) 0.23844(10) 0.0343(8) Uani 1 1 d D . . . .
H9A H 0.171045 0.364470 0.230217 0.041 Uiso 0.653(10) 1 calc R U P A 1
H9B H 0.110950 0.384599 0.229565 0.041 Uiso 0.347(10) 1 calc R U P A 2
C10A C 0.3274(15) 0.5120(5) 0.19443(18) 0.0301(13) Uani 0.653(10) 1 d D U P A 1
H10A H 0.325554 0.475957 0.159440 0.036 Uiso 0.653(10) 1 calc R U P A 1
H10B H 0.186726 0.570700 0.194254 0.036 Uiso 0.653(10) 1 calc R U P A 1
C11A C 0.6157(13) 0.5572(5) 0.20627(15) 0.0302(13) Uani 0.653(10) 1 d D U P A 1
H11A H 0.650584 0.618946 0.182212 0.036 Uiso 0.653(10) 1 calc R U P A 1
H11B H 0.755968 0.500790 0.198058 0.036 Uiso 0.653(10) 1 calc R U P A 1
C10B C 0.447(2) 0.4863(7) 0.1966(3) 0.022(2) Uani 0.347(10) 1 d D U P A 2
H10C H 0.625947 0.447102 0.193053 0.026 Uiso 0.347(10) 1 calc R U P A 2
H10D H 0.350940 0.484846 0.161849 0.026 Uiso 0.347(10) 1 calc R U P A 2
C11B C 0.501(2) 0.6020(7) 0.2128(3) 0.0241(19) Uani 0.347(10) 1 d D U P A 2
H11C H 0.323195 0.641331 0.217868 0.029 Uiso 0.347(10) 1 calc R U P A 2
H11D H 0.612237 0.639813 0.185377 0.029 Uiso 0.347(10) 1 calc R U P A 2
C12 C 0.6628(7) 0.5961(2) 0.26445(11) 0.0283(6) Uani 1 1 d D . . . .
C13 C 0.5132(6) 0.65535(19) 0.38251(10) 0.0201(5) Uani 1 1 d . . . . .
C14 C 0.6673(6) 0.6909(2) 0.42586(9) 0.0226(5) Uani 1 1 d . . . . .
H14 H 0.811949 0.646694 0.439797 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6110(6) 0.7911(2) 0.44901(10) 0.0257(6) Uani 1 1 d . . . . .
H15 H 0.716401 0.815814 0.478500 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3986(6) 0.8536(2) 0.42809(10) 0.0233(6) Uani 1 1 d . . . . .
C17 C 0.2394(7) 0.8187(2) 0.38555(11) 0.0289(6) Uani 1 1 d . . . . .
H17 H 0.091418 0.862024 0.372246 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2999(6) 0.7192(2) 0.36269(11) 0.0281(6) Uani 1 1 d . . . . .
H18 H 0.194026 0.694770 0.333213 0.034 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'
Cl Cl 0.3639 0.7018 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 16 0.0252
0 -4 15 0.0333
0 -8 2 0.0262
-3 -3 -4 0.2839
-2 4 9 0.2193
3 3 -4 0.2830
3 -2 3 0.2958
1 -6 -10 0.0890
0 7 9 0.0199
0 -7 -9 0.0199
0 7 -9 0.0236
0 -7 9 0.0236
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C12 N1 C8 122.7(2)
C12 N1 C1 123.9(2)
C8 N1 C1 112.9(2)
N1 C1 C2 100.9(2)
N1 C1 C13 114.0(2)
C2 C1 C13 113.1(2)
N1 C1 H1 109.5
C2 C1 H1 109.5
C13 C1 H1 109.5
C3 C2 C7 120.1(2)
C3 C2 C1 128.9(2)
C7 C2 C1 111.0(2)
C4 C3 C2 119.1(2)
C4 C3 H3 120.5
C2 C3 H3 120.5
C3 C4 C5 119.8(2)
C3 C4 H4 120.1
C5 C4 H4 120.1
C6 C5 C4 122.3(2)
C6 C5 Cl1 118.9(2)
C4 C5 Cl1 118.85(19)
C5 C6 C7 117.0(2)
C5 C6 H6 121.5
C7 C6 H6 121.5
C6 C7 C2 121.8(2)
C6 C7 C8 128.9(2)
C2 C7 C8 109.2(2)
C9 C8 N1 122.7(2)
C9 C8 C7 131.5(3)
N1 C8 C7 105.9(2)
C8 C9 C10A 120.0(3)
C8 C9 C10B 114.1(5)
C8 C9 H9A 120.0
C10A C9 H9A 120.0
C8 C9 H9B 122.9
C10B C9 H9B 122.9
C11A C10A C9 106.4(4)
C11A C10A H10A 110.5
C9 C10A H10A 110.5
C11A C10A H10B 110.5
C9 C10A H10B 110.5
H10A C10A H10B 108.6
C10A C11A C12 115.4(4)
C10A C11A H11A 108.4
C12 C11A H11A 108.4
C10A C11A H11B 108.4
C12 C11A H11B 108.4
H11A C11A H11B 107.5
C11B C10B C9 109.8(6)
C11B C10B H10C 109.7
C9 C10B H10C 109.7
C11B C10B H10D 109.7
C9 C10B H10D 109.7
H10C C10B H10D 108.2
C10B C11B C12 106.0(6)
C10B C11B H11C 110.5
C12 C11B H11C 110.5
C10B C11B H11D 110.5
C12 C11B H11D 110.5
H11C C11B H11D 108.7
O1 C12 N1 122.3(3)
O1 C12 C11B 122.1(4)
N1 C12 C11B 111.4(4)
O1 C12 C11A 122.7(3)
N1 C12 C11A 114.3(3)
C18 C13 C14 119.7(2)
C18 C13 C1 121.0(2)
C14 C13 C1 119.2(2)
C13 C14 C15 120.5(2)
C13 C14 H14 119.7
C15 C14 H14 119.7
C16 C15 C14 118.5(2)
C16 C15 H15 120.7
C14 C15 H15 120.7
C15 C16 C17 121.8(2)
C15 C16 Cl2 119.7(2)
C17 C16 Cl2 118.5(2)
C16 C17 C18 118.9(3)
C16 C17 H17 120.5
C18 C17 H17 120.5
C13 C18 C17 120.5(3)
C13 C18 H18 119.7
C17 C18 H18 119.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 C5 1.738(3)
Cl2 C16 1.748(3)
N1 C12 1.361(4)
N1 C8 1.426(3)
N1 C1 1.477(3)
O1 C12 1.221(4)
C1 C2 1.517(4)
C1 C13 1.521(3)
C1 H1 1.0000
C2 C3 1.390(3)
C2 C7 1.395(3)
C3 C4 1.386(4)
C3 H3 0.9500
C4 C5 1.397(4)
C4 H4 0.9500
C5 C6 1.384(3)
C6 C7 1.393(4)
C6 H6 0.9500
C7 C8 1.460(3)
C8 C9 1.324(4)
C9 C10A 1.532(5)
C9 C10B 1.538(8)
C9 H9A 0.9500
C9 H9B 0.9500
C10A C11A 1.519(7)
C10A H10A 0.9900
C10A H10B 0.9900
C11A C12 1.562(5)
C11A H11A 0.9900
C11A H11B 0.9900
C10B C11B 1.511(9)
C10B H10C 0.9900
C10B H10D 0.9900
C11B C12 1.518(6)
C11B H11C 0.9900
C11B H11D 0.9900
C13 C18 1.384(4)
C13 C14 1.392(4)
C14 C15 1.396(4)
C14 H14 0.9500
C15 C16 1.382(4)
C15 H15 0.9500
C16 C17 1.386(4)
C17 C18 1.389(4)
C17 H17 0.9500
C18 H18 0.9500
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 Cl1 0.95 2.94 3.777(2) 147.8 4_556
C9 H9A O1 0.95 2.50 3.363(3) 151.6 3_645
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
C12 N1 C1 C2 -175.3(2)
C8 N1 C1 C2 -3.3(3)
C12 N1 C1 C13 63.2(3)
C8 N1 C1 C13 -124.8(2)
N1 C1 C2 C3 -175.2(3)
C13 C1 C2 C3 -53.0(4)
N1 C1 C2 C7 3.1(3)
C13 C1 C2 C7 125.3(2)
C7 C2 C3 C4 1.0(4)
C1 C2 C3 C4 179.2(3)
C2 C3 C4 C5 -0.4(4)
C3 C4 C5 C6 -0.5(4)
C3 C4 C5 Cl1 179.4(2)
C4 C5 C6 C7 0.7(4)
Cl1 C5 C6 C7 -179.2(2)
C5 C6 C7 C2 -0.1(4)
C5 C6 C7 C8 -176.9(3)
C3 C2 C7 C6 -0.8(4)
C1 C2 C7 C6 -179.2(2)
C3 C2 C7 C8 176.5(2)
C1 C2 C7 C8 -1.9(3)
C12 N1 C8 C9 -7.2(4)
C1 N1 C8 C9 -179.3(3)
C12 N1 C8 C7 174.5(2)
C1 N1 C8 C7 2.3(3)
C6 C7 C8 C9 -1.2(5)
C2 C7 C8 C9 -178.3(3)
C6 C7 C8 N1 176.9(3)
C2 C7 C8 N1 -0.2(3)
N1 C8 C9 C10A -13.1(6)
C7 C8 C9 C10A 164.8(4)
N1 C8 C9 C10B 13.9(6)
C7 C8 C9 C10B -168.3(5)
C8 C9 C10A C11A 39.6(7)
C9 C10A C11A C12 -48.7(7)
C8 C9 C10B C11B -43.0(10)
C9 C10B C11B C12 62.7(10)
C8 N1 C12 O1 -173.7(3)
C1 N1 C12 O1 -2.5(5)
C8 N1 C12 C11B 28.9(5)
C1 N1 C12 C11B -159.9(4)
C8 N1 C12 C11A -3.5(5)
C1 N1 C12 C11A 167.8(3)
C10B C11B C12 O1 146.9(6)
C10B C11B C12 N1 -55.6(8)
C10A C11A C12 O1 -156.2(5)
C10A C11A C12 N1 33.6(6)
N1 C1 C13 C18 33.1(4)
C2 C1 C13 C18 -81.5(3)
N1 C1 C13 C14 -149.3(2)
C2 C1 C13 C14 96.2(3)
C18 C13 C14 C15 -0.9(4)
C1 C13 C14 C15 -178.6(2)
C13 C14 C15 C16 0.3(4)
C14 C15 C16 C17 0.9(4)
C14 C15 C16 Cl2 -178.6(2)
C15 C16 C17 C18 -1.5(4)
Cl2 C16 C17 C18 178.0(2)
C14 C13 C18 C17 0.3(4)
C1 C13 C18 C17 178.0(3)
C16 C17 C18 C13 0.9(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139148600
