#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:56:37 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284971 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/93/7159364.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_7159364
loop_
_publ_author_name
'Lin, Bo'
'Yao, Yunfei'
'Wu, Minze'
'Qin, Lu'
'Chen, Shouxiong'
'You, Yi'
'Weng, Zhiqiang'
_publ_section_title
;
 Synthesis of 2-trifluoromethyl benzimidazoles, benzoxazoles, and
 benzothiazoles via condensation of diamines or amino(thio)phenols
 with CF₃CN.
;
_journal_issue                   23
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4788
_journal_page_last               4793
_journal_paper_doi               10.1039/d3ob00517h
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C16 H10 F6 N4'
_chemical_formula_sum            'C16 H10 F6 N4'
_chemical_formula_weight         372.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-03-24 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.958(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1807(3)
_cell_length_b                   21.2316(5)
_cell_length_c                   16.3707(4)
_cell_measurement_reflns_used    3683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.8110
_cell_measurement_theta_min      3.4740
_cell_volume                     3418.67(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     64.00  93.00   0.50    2.00    --   42.40  54.00 162.00   58
  2  ω     19.00  45.00   0.50    2.00    --   42.40  54.00 162.00   52
  3  ω     28.00 117.00   0.50    2.00    --   93.70 -54.00  18.00  178
  4  ω     85.00 139.00   0.50    2.00    --   93.70  54.00 162.00  108
  5  ω     17.00  71.00   0.50    2.00    --   42.40  82.00  30.00  108
  6  ω     17.00  85.00   0.50    2.00    --   42.40  77.00 -90.00  136
  7  ω     44.00  70.00   0.50    2.00    --   42.40  82.00  90.00   52
  8  ω    106.00 131.00   0.50    2.00    --   42.40  82.00  30.00   50
  9  ω     92.00 127.00   0.50    2.00    --   42.40  77.00 -90.00   70
 10  ω    -47.00   4.00   0.50    2.00    --   42.40 -77.00 -60.00  102
 11  ω     43.00  68.00   0.50    2.00    --   42.40 -82.00   0.00   50
 12  ω    101.00 126.00   0.50    2.00    --   42.40  82.00  90.00   50
 13  ω    -33.00  28.00   0.50    2.00    --   42.40 -82.00   0.00  122
 14  ω     16.00  41.00   0.50    2.00    --   42.40  82.00  90.00   50
 15  ω    -27.00  -2.00   0.50    2.00    --   42.40 -54.00  18.00   50
 16  ω     23.00  60.00   0.50    2.00    --   42.40 -77.00 -60.00   74
 17  ω     55.00 118.00   0.50    2.00    --   93.70 -59.00-180.00  126
 18  ω      4.00  29.00   0.50    2.00    --   93.70 -59.00-180.00   50
 19  ω      5.00 120.00   0.50    2.00    --   93.70 -82.00  30.00  230
 20  ω     68.00  93.00   0.50    2.00    --   93.70  33.00-120.00   50
 21  ω      7.00  68.00   0.50    2.00    --   93.70 -50.00 -60.00  122
 22  ω     35.00  67.00   0.50    2.00    --   93.70 -68.00 150.00   64
 23  ω    100.00 183.00   0.50    2.00    --   93.70  42.00 -90.00  166
 24  ω     73.00  98.00   0.50    2.00    --   93.70 -59.00 -60.00   50
 25  ω      6.00  37.00   0.50    2.00    --   93.70 -59.00 -60.00   62
 26  ω    100.00 165.00   0.50    2.00    --   93.70  33.00-120.00  130
 27  ω     12.00 106.00   0.50    2.00    --   93.70 -33.00-180.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Pro II AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1482707000
_diffrn_orient_matrix_UB_12      -0.0001264000
_diffrn_orient_matrix_UB_13      0.0066385000
_diffrn_orient_matrix_UB_21      -0.0383816000
_diffrn_orient_matrix_UB_22      0.0476418000
_diffrn_orient_matrix_UB_23      -0.0733101000
_diffrn_orient_matrix_UB_31      -0.0330762000
_diffrn_orient_matrix_UB_32      -0.0547126000
_diffrn_orient_matrix_UB_33      -0.0637631000
_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  0.0434
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8658
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.229
_diffrn_reflns_theta_min         3.485
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0998
_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)+(0.1725P)²+5.1864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2869
_refine_ls_wR_factor_ref         0.3057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2108
_reflns_number_total             3105
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00517h2.cif
_cod_data_source_block           yyf20230323-n-ph_auto
_cod_depositor_comments
'Adding full bibliography for 7159364--7159365.cif.'
_cod_original_cell_volume        3418.66(16)
_cod_database_code               7159364
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNF
_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   0.889
_shelx_estimated_absorpt_t_min   0.889
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F001) \\sim Ueq, Uanis(F006) \\sim Ueq, Uanis(C00O) \\sim Ueq,
Uanis(F008) \\sim Ueq, Uanis(F00A) \\sim Ueq, Uanis(F00F) \\sim Ueq,
Uanis(C00M) \\sim Ueq, Uanis(F0) \\sim Ueq, : with sigma of 0.1 and sigma for
terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 N002(H002), C00E(H00E), C00H(H00H), C00I(H00I), C00M(H00M), C00O(H00O),
 C1(H1), C2(H2), C3(H3)
;
_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 2.363
_oxdiff_exptl_absorpt_empirical_full_min 0.393
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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
F001 F 1.0275(3) 0.44027(15) 0.8029(2) 0.0939(10) Uani 1 1 d . U . . .
N002 N 0.7443(3) 0.52408(15) 0.6967(2) 0.0575(9) Uani 1 1 d . . . . .
H002 H 0.686244 0.502287 0.714665 0.069 Uiso 1 1 calc R U . . .
N003 N 0.9725(3) 0.53295(18) 0.6903(3) 0.0611(10) Uani 1 1 d . . . . .
N004 N 0.5464(3) 0.73349(15) 0.5048(2) 0.0559(9) Uani 1 1 d . . . . .
N005 N 0.5341(4) 0.64122(17) 0.4362(2) 0.0620(10) Uani 1 1 d . . . . .
F006 F 0.8230(4) 0.43291(19) 0.8079(3) 0.1344(17) Uani 1 1 d . U . A 1
F008 F 0.8849(5) 0.39682(15) 0.7037(3) 0.1315(15) Uani 1 1 d . U . . .
C009 C 0.8681(4) 0.50637(18) 0.7117(2) 0.0510(9) Uani 1 1 d . . . . .
F00A F 0.4040(6) 0.6900(2) 0.2876(2) 0.1528(19) Uani 1 1 d . U . B 1
C00B C 0.7040(3) 0.58033(18) 0.6500(2) 0.0508(9) Uani 1 1 d . . . . .
C00C C 0.6057(4) 0.68840(18) 0.5650(2) 0.0515(9) Uani 1 1 d . . . . .
C00D C 0.5956(4) 0.63160(18) 0.5215(2) 0.0529(9) Uani 1 1 d . . . . .
C00E C 0.6436(4) 0.57602(19) 0.5645(3) 0.0561(10) Uani 1 1 d . . . . .
H00E H 0.635106 0.537514 0.536588 0.067 Uiso 1 1 calc R U . . .
F00F F 0.5157(5) 0.7710(3) 0.3211(3) 0.158(2) Uani 1 1 d . U . . .
C00G C 0.5064(4) 0.7010(2) 0.4302(2) 0.0602(11) Uani 1 1 d . . . . .
C00H C 0.7152(4) 0.63791(19) 0.6918(3) 0.0606(11) Uani 1 1 d . . . . .
H00H H 0.757747 0.639217 0.749376 0.073 Uiso 1 1 calc R U . . .
C00I C 0.6658(4) 0.6928(2) 0.6513(3) 0.0621(11) Uani 1 1 d . . . . .
H00I H 0.672152 0.730911 0.679943 0.074 Uiso 1 1 calc R U . . .
C00J C 0.5202(5) 0.7971(2) 0.5254(3) 0.0629(11) Uani 1 1 d . . . . .
C00K C 0.8993(4) 0.4444(2) 0.7576(3) 0.0673(12) Uani 1 1 d . . . . .
C00L C 0.4368(6) 0.7311(3) 0.3482(3) 0.0842(16) Uani 1 1 d . . . . .
C00M C 0.4407(8) 0.8066(3) 0.5775(5) 0.115(2) Uani 1 1 d . U . . .
H00M H 0.403167 0.772373 0.598851 0.137 Uiso 1 1 calc R U . . .
C00O C 0.5771(9) 0.8452(3) 0.4912(5) 0.119(2) Uani 1 1 d . U . . .
H00O H 0.629793 0.837398 0.453574 0.143 Uiso 1 1 calc R U . . .
F0 F 0.3309(4) 0.7624(2) 0.3514(2) 0.147(2) Uani 1 1 d . U . C 2
C1 C 0.4747(15) 0.9165(4) 0.5729(5) 0.170(5) Uani 1 1 d . . . . .
H1 H 0.465083 0.956989 0.592244 0.204 Uiso 1 1 calc R U . . .
C2 C 0.4136(14) 0.8675(5) 0.6002(6) 0.178(5) Uani 1 1 d . . . . .
H2 H 0.353986 0.874280 0.633896 0.213 Uiso 1 1 calc R U . . .
C3 C 0.5536(14) 0.9062(4) 0.5145(8) 0.182(5) Uani 1 1 d . . . . .
H3 H 0.589580 0.940214 0.491754 0.219 Uiso 1 1 calc R U . . .
H003 H 0.965(4) 0.562(2) 0.664(3) 0.059(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'
F F 0.0727 0.0534 '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
C009 N002 H002 120.5 . . ?
C009 N002 C00B 119.0(3) . . ?
C00B N002 H002 120.5 . . ?
C009 N003 H003 122(4) . . ?
C00C N004 C00J 123.6(3) . . ?
C00G N004 C00C 105.0(3) . . ?
C00G N004 C00J 130.8(3) . . ?
C00G N005 C00D 104.6(3) . . ?
N002 C009 N003 129.9(4) . . ?
N002 C009 C00K 115.0(3) . . ?
N003 C009 C00K 115.0(3) . . ?
C00E C00B N002 118.8(4) . . ?
C00E C00B C00H 121.1(3) . . ?
C00H C00B N002 119.8(3) . . ?
C00D C00C N004 105.8(3) . . ?
C00I C00C N004 132.0(4) . . ?
C00I C00C C00D 122.2(3) . . ?
N005 C00D C00C 110.0(3) . . ?
N005 C00D C00E 129.7(4) . . ?
C00C C00D C00E 120.3(4) . . ?
C00B C00E C00D 117.5(4) . . ?
C00B C00E H00E 121.2 . . ?
C00D C00E H00E 121.2 . . ?
N004 C00G C00L 123.4(4) . . ?
N005 C00G N004 114.6(3) . . ?
N005 C00G C00L 122.0(4) . . ?
C00B C00H H00H 118.8 . . ?
C00I C00H C00B 122.3(4) . . ?
C00I C00H H00H 118.8 . . ?
C00C C00I H00I 121.7 . . ?
C00H C00I C00C 116.5(4) . . ?
C00H C00I H00I 121.7 . . ?
C00M C00J N004 118.3(4) . . ?
C00M C00J C00O 122.7(5) . . ?
C00O C00J N004 119.0(5) . . ?
F001 C00K C009 112.8(4) . . ?
F006 C00K F001 107.4(4) . . ?
F006 C00K F008 107.4(4) . . ?
F006 C00K C009 113.5(4) . . ?
F008 C00K F001 104.2(4) . . ?
F008 C00K C009 111.1(4) . . ?
F00A C00L F00F 103.5(5) . . ?
F00A C00L C00G 111.7(5) . . ?
F00F C00L C00G 112.8(5) . . ?
F0 C00L F00F 105.8(5) . . ?
F0 C00L C00G 113.3(4) . . ?
C00J C00M H00M 119.8 . . ?
C00J C00M C2 120.4(8) . . ?
C2 C00M H00M 119.8 . . ?
C00J C00O H00O 121.2 . . ?
C00J C00O C3 117.7(8) . . ?
C3 C00O H00O 121.2 . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C3 119.8(7) . . ?
C3 C1 H1 120.1 . . ?
C00M C2 H2 120.4 . . ?
C1 C2 C00M 119.2(9) . . ?
C1 C2 H2 120.4 . . ?
C00O C3 C1 119.9(9) . . ?
C00O C3 H3 120.1 . . ?
C1 C3 H3 120.1 . . ?
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
F001 C00K 1.327(5) . ?
N002 H002 0.8600 . ?
N002 C009 1.277(5) . ?
N002 C00B 1.421(5) . ?
N003 C009 1.328(5) . ?
N003 H003 0.74(5) . ?
N004 C00C 1.395(5) . ?
N004 C00G 1.370(5) . ?
N004 C00J 1.433(5) . ?
N005 C00D 1.390(5) . ?
N005 C00G 1.298(5) . ?
F006 C00K 1.293(5) . ?
F008 C00K 1.325(6) . ?
C009 C00K 1.508(6) . ?
F00A C00L 1.298(6) . ?
C00B C00E 1.378(6) . ?
C00B C00H 1.392(6) . ?
C00C C00D 1.391(5) . ?
C00C C00I 1.389(5) . ?
C00D C00E 1.397(5) . ?
C00E H00E 0.9300 . ?
F00F C00L 1.321(8) . ?
C00G C00L 1.490(6) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.370(6) . ?
C00I H00I 0.9300 . ?
C00J C00M 1.334(8) . ?
C00J C00O 1.364(8) . ?
C00L F0 1.280(6) . ?
C00M H00M 0.9300 . ?
C00M C2 1.393(10) . ?
C00O H00O 0.9300 . ?
C00O C3 1.388(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.347(15) . ?
C1 C3 1.415(16) . ?
C2 H2 0.9300 . ?
C3 H3 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 C009 C00K F001 -152.8(4) . . . . ?
N002 C009 C00K F006 -30.4(6) . . . . ?
N002 C009 C00K F008 90.7(5) . . . . ?
N002 C00B C00E C00D 175.2(3) . . . . ?
N002 C00B C00H C00I -173.5(4) . . . . ?
N003 C009 C00K F001 29.6(6) . . . . ?
N003 C009 C00K F006 152.0(5) . . . . ?
N003 C009 C00K F008 -86.9(5) . . . . ?
N004 C00C C00D N005 1.1(4) . . . . ?
N004 C00C C00D C00E -178.6(3) . . . . ?
N004 C00C C00I C00H -179.7(4) . . . . ?
N004 C00G C00L F00A -177.1(5) . . . . ?
N004 C00G C00L F00F 66.8(6) . . . . ?
N004 C00G C00L F0 -53.4(8) . . . . ?
N004 C00J C00M C2 179.2(8) . . . . ?
N004 C00J C00O C3 -177.9(7) . . . . ?
N005 C00D C00E C00B 178.4(4) . . . . ?
N005 C00G C00L F00A 2.8(8) . . . . ?
N005 C00G C00L F00F -113.2(6) . . . . ?
N005 C00G C00L F0 126.6(5) . . . . ?
C009 N002 C00B C00E 97.6(4) . . . . ?
C009 N002 C00B C00H -87.8(5) . . . . ?
C00B N002 C009 N003 0.3(7) . . . . ?
C00B N002 C009 C00K -176.9(4) . . . . ?
C00B C00H C00I C00C -1.3(6) . . . . ?
C00C N004 C00G N005 -0.3(5) . . . . ?
C00C N004 C00G C00L 179.7(4) . . . . ?
C00C N004 C00J C00M -58.2(7) . . . . ?
C00C N004 C00J C00O 121.8(6) . . . . ?
C00C C00D C00E C00B -1.9(6) . . . . ?
C00D N005 C00G N004 1.0(5) . . . . ?
C00D N005 C00G C00L -179.0(4) . . . . ?
C00D C00C C00I C00H 0.0(6) . . . . ?
C00E C00B C00H C00I 0.9(6) . . . . ?
C00G N004 C00C C00D -0.5(4) . . . . ?
C00G N004 C00C C00I 179.2(4) . . . . ?
C00G N004 C00J C00M 111.8(6) . . . . ?
C00G N004 C00J C00O -68.2(7) . . . . ?
C00G N005 C00D C00C -1.3(4) . . . . ?
C00G N005 C00D C00E 178.4(4) . . . . ?
C00H C00B C00E C00D 0.7(6) . . . . ?
C00I C00C C00D N005 -178.7(4) . . . . ?
C00I C00C C00D C00E 1.6(6) . . . . ?
C00J N004 C00C C00D 171.7(4) . . . . ?
C00J N004 C00C C00I -8.6(7) . . . . ?
C00J N004 C00G N005 -171.7(4) . . . . ?
C00J N004 C00G C00L 8.3(7) . . . . ?
C00J C00M C2 C1 -3.8(16) . . . . ?
C00J C00O C3 C1 1.0(15) . . . . ?
C00M C00J C00O C3 2.1(12) . . . . ?
C00O C00J C00M C2 -0.8(12) . . . . ?
C2 C1 C3 C00O -5.4(18) . . . . ?
C3 C1 C2 C00M 6.7(18) . . . . ?
