#------------------------------------------------------------------------------
#$Date: 2023-07-12 01:01:34 +0300 (Wed, 12 Jul 2023) $
#$Revision: 285156 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131869.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_7131869
loop_
_publ_author_name
'Cheng, Xiuliang'
'He, Yuhang'
'Song, Silin'
'Lin, Yu-Mei'
'Gong, Lei'
_publ_section_title
;
 A transition metal- and photosensitizer-free approach for site-selective
 (hetero)arylation of polychlorinated heteroarenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02968A
_journal_year                    2023
_chemical_formula_moiety         'C24 H17 Cl N2'
_chemical_formula_sum            'C24 H17 Cl N2'
_chemical_formula_weight         368.84
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-03-17 deposited with the CCDC.	2023-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                97.410(5)
_cell_angle_beta                 109.977(6)
_cell_angle_gamma                103.615(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2175(6)
_cell_length_b                   10.4599(7)
_cell_length_c                   10.9144(7)
_cell_measurement_reflns_used    3351
_cell_measurement_temperature    233.01(10)
_cell_measurement_theta_max      74.8130
_cell_measurement_theta_min      4.4250
_cell_volume                     935.60(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      233.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  28.00   1.00    1.00    --  -40.50  57.00 -90.00   91
  2  ω    -74.00  28.00   1.00    1.00    --  -40.50  88.00   0.00  102
  3  ω   -109.00 -15.00   1.00    1.00    --  -40.50 -57.00 120.00   94
  4  ω     48.00  73.00   1.00    1.00    --   43.04 -77.00   0.00   25
  5  ω     31.00 106.00   1.00    1.00    --  108.30 -94.00 -60.00   75
  6  ω    114.00 140.00   1.00    1.00    --  108.30 -77.00 -60.00   26
  7  ω     40.00 112.00   1.00    1.00    --  108.30-125.00 150.00   72
  8  ω    112.00 147.00   1.00    1.00    --  108.30  77.00-120.00   35
  9  ω     74.00 111.00   1.00    1.00    --  108.30 -45.00  90.00   37
 10  ω     85.00 172.00   1.00    1.00    --  108.30  30.00   0.00   87
 11  ω     39.00 112.00   1.00    1.00    --  108.30-125.00 -90.00   73
 12  ω     35.00 132.00   1.00    1.00    --  108.30 -30.00 -60.00   97
 13  ω     99.00 173.00   1.00    1.00    --  108.30 125.00 -90.00   74
 14  ω     52.00  78.00   1.00    1.00    --  108.30-125.00 -60.00   26
 15  ω     47.00 106.00   1.00    1.00    --  108.30 -94.00   0.00   59
 16  ω    105.00 158.00   1.00    1.00    --  108.30  77.00  90.00   53
 17  ω    118.00 167.00   1.00    1.00    --  108.30  77.00  30.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0256560000
_diffrn_orient_matrix_UB_12      -0.1137467000
_diffrn_orient_matrix_UB_13      0.0739829000
_diffrn_orient_matrix_UB_21      -0.1435435000
_diffrn_orient_matrix_UB_22      -0.1028121000
_diffrn_orient_matrix_UB_23      -0.1179343000
_diffrn_orient_matrix_UB_31      0.1161316000
_diffrn_orient_matrix_UB_32      -0.0270147000
_diffrn_orient_matrix_UB_33      -0.0665197000
_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  0.0216
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6621
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.856
_diffrn_reflns_theta_min         4.428
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0028(4)
_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   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0373
_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)+(0.0482P)²+0.1324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2938
_reflns_number_total             3712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02968a2.cif
_cod_data_source_block           exp_18403cxl-450_auto
_cod_original_cell_volume        935.60(11)
_cod_database_code               7131869
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHONCl
_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   0.835
_shelx_estimated_absorpt_t_min   0.400
_olex2_refinement_description
;
;
_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 1.492
_oxdiff_exptl_absorpt_empirical_full_min 0.672
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
Cl Cl 0.20806(6) 0.40738(6) 0.98140(5) 0.06742(18) Uani 1 1 d . . . . .
N N 0.13535(16) 0.39358(15) 0.34739(13) 0.0449(3) Uani 1 1 d . . . . .
N1 N 0.24182(16) 0.35623(14) 0.75395(13) 0.0429(3) Uani 1 1 d . . . . .
C2 C 0.30754(18) 0.30998(15) 0.67322(15) 0.0379(3) Uani 1 1 d . . . . .
C005 C 0.44064(18) 0.25679(15) 0.71941(15) 0.0380(3) Uani 1 1 d . . . . .
C C 0.23481(18) 0.31527(16) 0.53133(15) 0.0393(3) Uani 1 1 d . . . . .
C007 C 0.15057(18) 0.20198(17) 0.41921(15) 0.0413(4) Uani 1 1 d . . . . .
C008 C 0.29117(19) 0.57143(17) 0.56131(16) 0.0429(4) Uani 1 1 d . . . . .
C009 C 0.50451(19) 0.25525(16) 0.85720(15) 0.0436(4) Uani 1 1 d . . . . .
C00A C 0.22286(18) 0.43005(16) 0.48485(15) 0.0405(3) Uani 1 1 d . . . . .
C00B C 0.09017(19) 0.25535(18) 0.30644(15) 0.0447(4) Uani 1 1 d . . . . .
C00C C 0.4545(2) 0.6200(2) 0.64466(17) 0.0497(4) Uani 1 1 d . . . . .
C00D C 0.5135(2) 0.20886(17) 0.63539(17) 0.0445(4) Uani 1 1 d . . . . .
C1 C 0.4319(2) 0.30445(18) 0.93986(16) 0.0491(4) Uani 1 1 d . . . . .
C00F C 0.3053(2) 0.35044(17) 0.88266(16) 0.0457(4) Uani 1 1 d . . . . .
C00G C 0.1131(2) 0.06198(19) 0.40407(18) 0.0489(4) Uani 1 1 d . . . . .
C00H C 0.6435(2) 0.16256(19) 0.68639(18) 0.0509(4) Uani 1 1 d . . . . .
C00I C 0.1958(2) 0.65769(19) 0.5568(2) 0.0524(4) Uani 1 1 d . . . . .
C00J C -0.0012(2) 0.1713(2) 0.17890(18) 0.0572(5) Uani 1 1 d . . . . .
C00K C 0.7070(2) 0.1626(2) 0.82308(19) 0.0559(5) Uani 1 1 d . . . . .
C00L C 0.6401(2) 0.2076(2) 0.90696(18) 0.0544(4) Uani 1 1 d . . . . .
C00M C 0.5207(3) 0.7512(2) 0.7214(2) 0.0608(5) Uani 1 1 d . . . . .
C00N C -0.0359(2) 0.0343(2) 0.16726(19) 0.0635(5) Uani 1 1 d . . . . .
C00O C 0.0195(2) -0.0205(2) 0.2787(2) 0.0584(5) Uani 1 1 d . . . . .
C00P C 0.4243(3) 0.8348(2) 0.7170(2) 0.0664(6) Uani 1 1 d . . . . .
C00Q C 0.2621(3) 0.7882(2) 0.6348(2) 0.0640(5) Uani 1 1 d . . . . .
C00R C 0.0914(3) 0.4840(3) 0.2599(2) 0.0646(6) Uani 1 1 d . . . . .
H00D H 0.470(2) 0.2102(17) 0.5414(19) 0.049(5) Uiso 1 1 d . . . . .
H00G H 0.152(2) 0.0224(18) 0.4810(19) 0.049(5) Uiso 1 1 d . . . . .
H1 H 0.470(2) 0.3056(19) 1.034(2) 0.062(6) Uiso 1 1 d . . . . .
H00C H 0.522(2) 0.5605(19) 0.6457(18) 0.057(5) Uiso 1 1 d . . . . .
H00J H -0.042(2) 0.2044(19) 0.100(2) 0.061(6) Uiso 1 1 d . . . . .
H00L H 0.681(2) 0.2077(19) 1.000(2) 0.063(6) Uiso 1 1 d . . . . .
H00K H 0.800(2) 0.1279(19) 0.8568(19) 0.059(5) Uiso 1 1 d . . . . .
H00I H 0.084(3) 0.625(2) 0.499(2) 0.061(6) Uiso 1 1 d . . . . .
H00O H -0.007(2) -0.116(2) 0.271(2) 0.061(6) Uiso 1 1 d . . . . .
H00H H 0.693(2) 0.129(2) 0.631(2) 0.062(6) Uiso 1 1 d . . . . .
H00M H 0.636(3) 0.781(2) 0.778(2) 0.078(7) Uiso 1 1 d . . . . .
H00Q H 0.189(3) 0.845(2) 0.631(2) 0.077(7) Uiso 1 1 d . . . . .
H00N H -0.103(3) -0.025(2) 0.079(2) 0.074(6) Uiso 1 1 d . . . . .
H00A H 0.073(3) 0.443(3) 0.171(3) 0.105(9) Uiso 1 1 d . . . . .
H00B H -0.011(4) 0.502(3) 0.267(3) 0.134(11) Uiso 1 1 d . . . . .
H00P H 0.470(3) 0.928(3) 0.771(3) 0.091(8) Uiso 1 1 d . . . . .
H00E H 0.172(4) 0.568(3) 0.291(3) 0.141(14) Uiso 1 1 d . . . . .
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'
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
C00A N C00R 126.66(17) . . ?
C00B N C00A 108.59(13) . . ?
C00B N C00R 124.71(16) . . ?
C2 N1 C00F 117.12(13) . . ?
N1 C2 C005 122.48(13) . . ?
N1 C2 C 116.47(13) . . ?
C005 C2 C 121.05(13) . . ?
C009 C005 C2 117.89(13) . . ?
C00D C005 C2 123.26(14) . . ?
C00D C005 C009 118.83(14) . . ?
C007 C C2 126.40(14) . . ?
C00A C C2 125.71(14) . . ?
C00A C C007 107.63(13) . . ?
C00B C007 C 106.23(14) . . ?
C00G C007 C 134.33(15) . . ?
C00G C007 C00B 119.33(15) . . ?
C00C C008 C00A 119.44(14) . . ?
C00C C008 C00I 118.57(17) . . ?
C00I C008 C00A 121.95(16) . . ?
C1 C009 C005 118.22(14) . . ?
C1 C009 C00L 122.54(15) . . ?
C00L C009 C005 119.23(15) . . ?
N C00A C008 122.82(14) . . ?
C C00A N 108.98(14) . . ?
C C00A C008 128.19(14) . . ?
N C00B C007 108.57(14) . . ?
N C00B C00J 129.99(16) . . ?
C00J C00B C007 121.43(18) . . ?
C008 C00C H00C 118.5(11) . . ?
C00M C00C C008 120.66(17) . . ?
C00M C00C H00C 120.9(11) . . ?
C005 C00D H00D 118.9(10) . . ?
C00H C00D C005 120.48(15) . . ?
C00H C00D H00D 120.7(10) . . ?
C009 C1 H1 121.6(12) . . ?
C00F C1 C009 117.72(15) . . ?
C00F C1 H1 120.6(12) . . ?
N1 C00F Cl 114.53(12) . . ?
N1 C00F C1 126.55(14) . . ?
C1 C00F Cl 118.91(13) . . ?
C007 C00G H00G 120.9(11) . . ?
C00O C00G C007 118.98(18) . . ?
C00O C00G H00G 120.1(11) . . ?
C00D C00H C00K 120.38(16) . . ?
C00D C00H H00H 121.7(13) . . ?
C00K C00H H00H 117.9(13) . . ?
C008 C00I H00I 118.9(12) . . ?
C00Q C00I C008 120.55(19) . . ?
C00Q C00I H00I 120.5(12) . . ?
C00B C00J H00J 123.4(12) . . ?
C00N C00J C00B 117.82(18) . . ?
C00N C00J H00J 118.7(12) . . ?
C00H C00K H00K 118.6(11) . . ?
C00L C00K C00H 120.84(16) . . ?
C00L C00K H00K 120.6(11) . . ?
C009 C00L H00L 117.9(12) . . ?
C00K C00L C009 120.24(16) . . ?
C00K C00L H00L 121.9(12) . . ?
C00C C00M H00M 117.6(13) . . ?
C00P C00M C00C 120.1(2) . . ?
C00P C00M H00M 122.4(13) . . ?
C00J C00N C00O 121.49(18) . . ?
C00J C00N H00N 118.2(13) . . ?
C00O C00N H00N 120.3(13) . . ?
C00G C00O C00N 120.9(2) . . ?
C00G C00O H00O 117.5(12) . . ?
C00N C00O H00O 121.6(12) . . ?
C00M C00P C00Q 120.0(2) . . ?
C00M C00P H00P 120.4(15) . . ?
C00Q C00P H00P 119.6(15) . . ?
C00I C00Q H00Q 117.8(13) . . ?
C00P C00Q C00I 120.14(19) . . ?
C00P C00Q H00Q 122.0(13) . . ?
N C00R H00A 109.8(16) . . ?
N C00R H00B 106.7(18) . . ?
N C00R H00E 111(2) . . ?
H00A C00R H00B 112(2) . . ?
H00A C00R H00E 111(3) . . ?
H00B C00R H00E 107(3) . . ?
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
Cl C00F 1.7506(16) . ?
N C00A 1.3884(19) . ?
N C00B 1.373(2) . ?
N C00R 1.455(2) . ?
N1 C2 1.3305(19) . ?
N1 C00F 1.340(2) . ?
C2 C005 1.428(2) . ?
C2 C 1.477(2) . ?
C005 C009 1.419(2) . ?
C005 C00D 1.416(2) . ?
C C007 1.431(2) . ?
C C00A 1.376(2) . ?
C007 C00B 1.411(2) . ?
C007 C00G 1.397(2) . ?
C008 C00A 1.471(2) . ?
C008 C00C 1.392(2) . ?
C008 C00I 1.394(2) . ?
C009 C1 1.408(2) . ?
C009 C00L 1.415(2) . ?
C00B C00J 1.398(2) . ?
C00C C00M 1.384(3) . ?
C00C H00C 0.974(19) . ?
C00D C00H 1.366(2) . ?
C00D H00D 0.969(19) . ?
C1 C00F 1.351(2) . ?
C1 H1 0.96(2) . ?
C00G C00O 1.378(3) . ?
C00G H00G 0.979(19) . ?
C00H C00K 1.404(2) . ?
C00H H00H 0.95(2) . ?
C00I C00Q 1.383(3) . ?
C00I H00I 0.96(2) . ?
C00J C00N 1.372(3) . ?
C00J H00J 0.96(2) . ?
C00K C00L 1.361(3) . ?
C00K H00K 0.98(2) . ?
C00L H00L 0.95(2) . ?
C00M C00P 1.380(3) . ?
C00M H00M 0.98(2) . ?
C00N C00O 1.401(3) . ?
C00N H00N 0.98(2) . ?
C00O H00O 0.95(2) . ?
C00P C00Q 1.380(3) . ?
C00P H00P 0.98(3) . ?
C00Q H00Q 0.99(2) . ?
C00R H00A 0.95(3) . ?
C00R H00B 1.02(3) . ?
C00R H00E 0.94(3) . ?
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
N C00B C00J C00N -176.60(16) . . . . ?
N1 C2 C005 C009 -0.6(2) . . . . ?
N1 C2 C005 C00D -179.11(15) . . . . ?
N1 C2 C C007 -114.39(17) . . . . ?
N1 C2 C C00A 59.1(2) . . . . ?
C2 N1 C00F Cl -177.82(12) . . . . ?
C2 N1 C00F C1 1.3(3) . . . . ?
C2 C005 C009 C1 0.8(2) . . . . ?
C2 C005 C009 C00L -177.76(16) . . . . ?
C2 C005 C00D C00H 178.19(16) . . . . ?
C2 C C007 C00B 174.64(13) . . . . ?
C2 C C007 C00G -1.2(3) . . . . ?
C2 C C00A N -174.96(13) . . . . ?
C2 C C00A C008 6.3(2) . . . . ?
C005 C2 C C007 65.2(2) . . . . ?
C005 C2 C C00A -121.37(17) . . . . ?
C005 C009 C1 C00F -0.1(3) . . . . ?
C005 C009 C00L C00K -0.7(3) . . . . ?
C005 C00D C00H C00K -0.3(3) . . . . ?
C C2 C005 C009 179.85(14) . . . . ?
C C2 C005 C00D 1.4(2) . . . . ?
C C007 C00B N 0.13(16) . . . . ?
C C007 C00B C00J -179.10(14) . . . . ?
C C007 C00G C00O 176.22(16) . . . . ?
C007 C C00A N -0.48(16) . . . . ?
C007 C C00A C008 -179.22(13) . . . . ?
C007 C00B C00J C00N 2.5(2) . . . . ?
C007 C00G C00O C00N 0.9(3) . . . . ?
C008 C00C C00M C00P 0.7(3) . . . . ?
C008 C00I C00Q C00P 0.7(3) . . . . ?
C009 C005 C00D C00H -0.3(2) . . . . ?
C009 C1 C00F Cl 178.01(13) . . . . ?
C009 C1 C00F N1 -1.1(3) . . . . ?
C00A N C00B C007 -0.43(16) . . . . ?
C00A N C00B C00J 178.72(16) . . . . ?
C00A C C007 C00B 0.21(16) . . . . ?
C00A C C007 C00G -175.66(17) . . . . ?
C00A C008 C00C C00M -177.65(15) . . . . ?
C00A C008 C00I C00Q 176.90(16) . . . . ?
C00B N C00A C 0.57(16) . . . . ?
C00B N C00A C008 179.39(13) . . . . ?
C00B C007 C00G C00O 0.8(2) . . . . ?
C00B C00J C00N C00O -0.8(3) . . . . ?
C00C C008 C00A N -127.50(16) . . . . ?
C00C C008 C00A C 51.1(2) . . . . ?
C00C C008 C00I C00Q -0.8(2) . . . . ?
C00C C00M C00P C00Q -0.8(3) . . . . ?
C00D C005 C009 C1 179.39(16) . . . . ?
C00D C005 C009 C00L 0.8(2) . . . . ?
C00D C00H C00K C00L 0.4(3) . . . . ?
C1 C009 C00L C00K -179.23(18) . . . . ?
C00F N1 C2 C005 -0.4(2) . . . . ?
C00F N1 C2 C 179.16(14) . . . . ?
C00G C007 C00B N 176.75(13) . . . . ?
C00G C007 C00B C00J -2.5(2) . . . . ?
C00H C00K C00L C009 0.1(3) . . . . ?
C00I C008 C00A N 54.9(2) . . . . ?
C00I C008 C00A C -126.57(18) . . . . ?
C00I C008 C00C C00M 0.1(2) . . . . ?
C00J C00N C00O C00G -0.9(3) . . . . ?
C00L C009 C1 C00F 178.47(17) . . . . ?
C00M C00P C00Q C00I 0.1(3) . . . . ?
C00R N C00A C 178.20(16) . . . . ?
C00R N C00A C008 -3.0(2) . . . . ?
C00R N C00B C007 -178.11(16) . . . . ?
C00R N C00B C00J 1.0(3) . . . . ?
