#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:53:33 +0300 (Thu, 05 May 2022) $
#$Revision: 275053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/86/7158631.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_7158631
loop_
_publ_author_name
'Fang, Zheng'
'Teng, Yun'
'Yang, Huilin'
'Li, Rongxing'
'Li, Qiuhong'
'You, Yi'
'Weng, Zhiqiang'
_publ_section_title
;
 Synthesis of 4-trifluoromethyl pyridazines via annulation of
 pyridinium ylides with trifluoroacetyl diazoester.
;
_journal_issue                   17
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3564
_journal_page_last               3569
_journal_paper_doi               10.1039/d2ob00483f
_journal_volume                  20
_journal_year                    2022
_chemical_formula_moiety         'C24 H13 F3 N6 O2'
_chemical_formula_sum            'C24 H13 F3 N6 O2'
_chemical_formula_weight         474.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-02-27 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.582(3)
_cell_length_b                   12.447(3)
_cell_length_c                   22.472(5)
_cell_measurement_reflns_used    2636
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.23
_cell_volume                     4358.4(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1742
_diffrn_reflns_av_unetI/netI     0.1298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20284
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.235
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0443 after correction.
The Ratio of minimum to maximum transmission is 0.8031.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.2218
_refine_ls_R_factor_gt           0.1079
_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)+(0.0830P)²+7.7766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1801
_reflns_number_total             3984
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob00483f2.cif
_cod_data_source_block           a_pl
_cod_depositor_comments
'Adding full bibliography for 7158630--7158632.cif.'
_cod_database_code               7158631
_shelx_shelxl_version_number     2018/3
_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   0.989
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C072(H07A,H07B)
2.b Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C04H(H04H), C05E(H05E), C05K(H05K), C06B(H06B), C06T(H06T),
 C06Z(H06Z), C070(H070)
2.c Idealised Me refined as rotating group:
 C07O(H07C,H07D,H07E)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'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 -1.0947(2) -0.5012(3) 0.97524(17) 0.0622(11) Uani 1 1 d . . . . .
F00D F -1.1646(2) -0.6443(3) 0.95197(18) 0.0700(12) Uani 1 1 d . . . . .
F00O F -1.0852(3) -0.6411(4) 1.02992(17) 0.0740(13) Uani 1 1 d . . . . .
O00A O -1.0811(3) -0.8529(4) 0.9866(2) 0.0644(14) Uani 1 1 d . . . . .
O044 O -0.9632(3) -0.8401(4) 1.0452(3) 0.0795(17) Uani 1 1 d . . . . .
N013 N -0.8942(4) -0.7692(5) 0.9335(3) 0.0651(17) Uani 1 1 d . . . . .
N015 N -0.9548(3) -0.4284(4) 0.8300(2) 0.0480(14) Uani 1 1 d . . . . .
N02B N -0.8532(3) -0.7069(4) 0.8961(3) 0.0575(16) Uani 1 1 d . . . . .
N02W N -0.4177(4) -0.6366(6) 0.7727(3) 0.080(2) Uani 1 1 d . . . . .
N036 N -0.8694(3) -0.4508(4) 0.8235(2) 0.0483(14) Uani 1 1 d . . . . .
N053 N -1.4230(4) -0.3265(5) 0.8347(3) 0.0710(19) Uani 1 1 d . . . . .
C00N C -1.0978(4) -0.4586(5) 0.8551(3) 0.0437(16) Uani 1 1 d . . . . .
C00T C -0.9717(4) -0.7386(5) 0.9544(3) 0.0464(17) Uani 1 1 d . . . . .
C00Z C -0.6048(4) -0.4977(6) 0.8150(3) 0.0550(19) Uani 1 1 d . . . . .
H00Z H -0.566053 -0.441038 0.816635 0.066 Uiso 1 1 calc R U . . .
C01R C -1.2666(4) -0.3918(6) 0.8418(3) 0.0492(17) Uani 1 1 d . . . . .
C027 C -0.9746(4) -0.5842(4) 0.8912(3) 0.0378(15) Uani 1 1 d . . . . .
C03C C -1.0905(4) -0.6071(7) 0.9725(3) 0.0564(19) Uani 1 1 d . . . . .
C03N C -1.0038(5) -0.8165(6) 1.0014(4) 0.0556(18) Uani 1 1 d . . . . .
C03P C -0.5779(4) -0.6008(6) 0.7988(3) 0.0461(17) Uani 1 1 d . . . . .
C03R C -0.4873(5) -0.6204(6) 0.7839(3) 0.061(2) Uani 1 1 d . . . . .
C04H C -0.6898(4) -0.4823(5) 0.8284(3) 0.0463(17) Uani 1 1 d . . . . .
H04H H -0.708488 -0.414163 0.839434 0.056 Uiso 1 1 calc R U . . .
C04X C -1.0063(4) -0.4914(5) 0.8601(3) 0.0420(16) Uani 1 1 d . . . . .
C054 C -0.8908(4) -0.6176(5) 0.8753(3) 0.0398(16) Uani 1 1 d . . . . .
C05E C -0.6347(4) -0.6839(5) 0.7955(3) 0.0458(17) Uani 1 1 d . . . . .
H05E H -0.615496 -0.752044 0.784954 0.055 Uiso 1 1 calc R U . . .
C05K C -1.2039(4) -0.3183(5) 0.8587(3) 0.058(2) Uani 1 1 d . . . . .
H05K H -1.218414 -0.247125 0.866119 0.069 Uiso 1 1 calc R U . . .
C05M C -0.7491(4) -0.5670(5) 0.8258(3) 0.0405(16) Uani 1 1 d . . . . .
C068 C -1.3546(5) -0.3563(6) 0.8375(3) 0.0558(19) Uani 1 1 d . . . . .
C06B C -1.2447(4) -0.4971(6) 0.8317(3) 0.0484(17) Uani 1 1 d . . . . .
H06B H -1.286565 -0.546034 0.820117 0.058 Uiso 1 1 calc R U . . .
C06O C -1.0129(4) -0.6466(5) 0.9374(3) 0.0432(16) Uani 1 1 d . . . . .
C06T C -1.1612(4) -0.5305(5) 0.8387(3) 0.0434(16) Uani 1 1 d . . . . .
H06T H -1.147287 -0.602234 0.832364 0.052 Uiso 1 1 calc R U . . .
C06Z C -0.7199(4) -0.6674(5) 0.8075(3) 0.0462(17) Uani 1 1 d . . . . .
H06Z H -0.758555 -0.723850 0.803445 0.055 Uiso 1 1 calc R U . . .
C070 C -1.1206(4) -0.3519(6) 0.8642(3) 0.059(2) Uani 1 1 d . . . . .
H070 H -1.078391 -0.302333 0.874292 0.071 Uiso 1 1 calc R U . . .
C072 C -1.1219(5) -0.9233(7) 1.0318(4) 0.085(3) Uani 1 1 d . . . . .
H07A H -1.084951 -0.983955 1.040727 0.102 Uiso 1 1 calc R U . . .
H07B H -1.132151 -0.883652 1.068225 0.102 Uiso 1 1 calc R U . . .
C07M C -0.8397(4) -0.5450(5) 0.8410(3) 0.0421(16) Uani 1 1 d . . . . .
C07O C -1.2028(6) -0.9604(10) 1.0064(4) 0.137(5) Uani 1 1 d . . . . .
H07C H -1.191764 -0.998256 0.969996 0.206 Uiso 1 1 calc R U . . .
H07D H -1.239081 -0.899695 0.998454 0.206 Uiso 1 1 calc R U . . .
H07E H -1.230822 -1.007484 1.034082 0.206 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 0.0033 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'
F F 0.0171 0.0103 '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'
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
C03N O00A C072 114.8(6) . . ?
N02B N013 C00T 119.5(6) . . ?
C04X N015 N036 121.9(5) . . ?
N013 N02B C054 120.1(5) . . ?
C07M N036 N015 119.3(5) . . ?
C06T C00N C04X 121.9(5) . . ?
C06T C00N C070 118.3(6) . . ?
C070 C00N C04X 119.7(6) . . ?
N013 C00T C03N 110.8(6) . . ?
N013 C00T C06O 124.1(6) . . ?
C06O C00T C03N 125.1(6) . . ?
C03P C00Z H00Z 120.8 . . ?
C04H C00Z H00Z 120.8 . . ?
C04H C00Z C03P 118.4(6) . . ?
C05K C01R C068 119.0(6) . . ?
C06B C01R C05K 119.8(6) . . ?
C06B C01R C068 121.2(6) . . ?
C054 C027 C04X 115.5(5) . . ?
C054 C027 C06O 114.2(5) . . ?
C06O C027 C04X 130.3(6) . . ?
F001 C03C F00D 108.8(6) . . ?
F001 C03C F00O 105.5(6) . . ?
F001 C03C C06O 112.7(6) . . ?
F00D C03C F00O 105.9(5) . . ?
F00D C03C C06O 113.5(6) . . ?
F00O C03C C06O 110.0(6) . . ?
O00A C03N C00T 110.0(6) . . ?
O044 C03N O00A 126.6(7) . . ?
O044 C03N C00T 123.4(7) . . ?
C00Z C03P C03R 119.9(6) . . ?
C05E C03P C00Z 121.1(6) . . ?
C05E C03P C03R 118.9(6) . . ?
N02W C03R C03P 179.2(8) . . ?
C00Z C04H H04H 119.3 . . ?
C00Z C04H C05M 121.4(6) . . ?
C05M C04H H04H 119.3 . . ?
N015 C04X C00N 112.5(5) . . ?
N015 C04X C027 121.4(5) . . ?
C027 C04X C00N 126.0(5) . . ?
N02B C054 C027 124.0(5) . . ?
N02B C054 C07M 117.9(6) . . ?
C027 C054 C07M 117.6(5) . . ?
C03P C05E H05E 119.9 . . ?
C03P C05E C06Z 120.3(6) . . ?
C06Z C05E H05E 119.9 . . ?
C01R C05K H05K 120.3 . . ?
C070 C05K C01R 119.4(6) . . ?
C070 C05K H05K 120.3 . . ?
C04H C05M C07M 118.7(6) . . ?
C06Z C05M C04H 118.1(5) . . ?
C06Z C05M C07M 123.1(6) . . ?
N053 C068 C01R 178.5(8) . . ?
C01R C06B H06B 119.8 . . ?
C01R C06B C06T 120.4(6) . . ?
C06T C06B H06B 119.8 . . ?
C00T C06O C027 117.5(6) . . ?
C00T C06O C03C 119.9(6) . . ?
C027 C06O C03C 122.1(6) . . ?
C00N C06T H06T 119.6 . . ?
C06B C06T C00N 120.7(6) . . ?
C06B C06T H06T 119.6 . . ?
C05E C06Z C05M 120.6(6) . . ?
C05E C06Z H06Z 119.7 . . ?
C05M C06Z H06Z 119.7 . . ?
C00N C070 H070 119.3 . . ?
C05K C070 C00N 121.4(6) . . ?
C05K C070 H070 119.3 . . ?
O00A C072 H07A 110.3 . . ?
O00A C072 H07B 110.3 . . ?
H07A C072 H07B 108.6 . . ?
C07O C072 O00A 106.9(7) . . ?
C07O C072 H07A 110.3 . . ?
C07O C072 H07B 110.3 . . ?
N036 C07M C054 121.8(6) . . ?
N036 C07M C05M 115.5(5) . . ?
C054 C07M C05M 122.7(6) . . ?
C072 C07O H07C 109.5 . . ?
C072 C07O H07D 109.5 . . ?
C072 C07O H07E 109.5 . . ?
H07C C07O H07D 109.5 . . ?
H07C C07O H07E 109.5 . . ?
H07D C07O H07E 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
F001 C03C 1.321(8) . ?
F00D C03C 1.327(7) . ?
F00O C03C 1.361(8) . ?
O00A C03N 1.329(8) . ?
O00A C072 1.484(8) . ?
O044 C03N 1.207(8) . ?
N013 N02B 1.310(7) . ?
N013 C00T 1.350(8) . ?
N015 N036 1.369(7) . ?
N015 C04X 1.310(7) . ?
N02B C054 1.341(7) . ?
N02W C03R 1.131(8) . ?
N036 C07M 1.320(7) . ?
N053 C068 1.131(8) . ?
C00N C04X 1.488(8) . ?
C00N C06T 1.383(8) . ?
C00N C070 1.390(9) . ?
C00T C03N 1.519(9) . ?
C00T C06O 1.367(8) . ?
C00Z H00Z 0.9300 . ?
C00Z C03P 1.398(9) . ?
C00Z C04H 1.371(8) . ?
C01R C05K 1.391(9) . ?
C01R C068 1.442(9) . ?
C01R C06B 1.373(9) . ?
C027 C04X 1.437(8) . ?
C027 C054 1.416(8) . ?
C027 C06O 1.428(8) . ?
C03C C06O 1.524(9) . ?
C03P C03R 1.472(10) . ?
C03P C05E 1.362(8) . ?
C04H H04H 0.9300 . ?
C04H C05M 1.403(8) . ?
C054 C07M 1.431(8) . ?
C05E H05E 0.9300 . ?
C05E C06Z 1.370(8) . ?
C05K H05K 0.9300 . ?
C05K C070 1.370(9) . ?
C05M C06Z 1.393(8) . ?
C05M C07M 1.478(8) . ?
C06B H06B 0.9300 . ?
C06B C06T 1.374(8) . ?
C06T H06T 0.9300 . ?
C06Z H06Z 0.9300 . ?
C070 H070 0.9300 . ?
C072 H07A 0.9700 . ?
C072 H07B 0.9700 . ?
C072 C07O 1.459(10) . ?
C07O H07C 0.9600 . ?
C07O H07D 0.9600 . ?
C07O H07E 0.9600 . ?
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
F001 C03C C06O C00T 144.7(6) . . . . ?
F001 C03C C06O C027 -27.5(9) . . . . ?
F00D C03C C06O C00T -91.1(8) . . . . ?
F00D C03C C06O C027 96.7(8) . . . . ?
F00O C03C C06O C00T 27.3(8) . . . . ?
F00O C03C C06O C027 -144.9(6) . . . . ?
N013 N02B C054 C027 0.1(10) . . . . ?
N013 N02B C054 C07M 171.8(6) . . . . ?
N013 C00T C03N O00A -125.1(6) . . . . ?
N013 C00T C03N O044 54.8(9) . . . . ?
N013 C00T C06O C027 5.3(10) . . . . ?
N013 C00T C06O C03C -167.3(6) . . . . ?
N015 N036 C07M C054 -10.3(9) . . . . ?
N015 N036 C07M C05M 173.1(5) . . . . ?
N02B N013 C00T C03N -174.4(6) . . . . ?
N02B N013 C00T C06O 2.4(10) . . . . ?
N02B C054 C07M N036 -173.7(6) . . . . ?
N02B C054 C07M C05M 2.7(9) . . . . ?
N036 N015 C04X C00N -172.9(5) . . . . ?
N036 N015 C04X C027 4.2(9) . . . . ?
C00T N013 N02B C054 -5.1(10) . . . . ?
C00Z C03P C05E C06Z 0.5(10) . . . . ?
C00Z C04H C05M C06Z -1.8(9) . . . . ?
C00Z C04H C05M C07M 179.8(6) . . . . ?
C01R C05K C070 C00N -2.0(11) . . . . ?
C01R C06B C06T C00N -1.0(10) . . . . ?
C027 C054 C07M N036 -1.4(9) . . . . ?
C027 C054 C07M C05M 174.9(6) . . . . ?
C03N O00A C072 C07O -176.5(8) . . . . ?
C03N C00T C06O C027 -178.3(6) . . . . ?
C03N C00T C06O C03C 9.1(10) . . . . ?
C03P C00Z C04H C05M -0.4(10) . . . . ?
C03P C05E C06Z C05M -2.8(10) . . . . ?
C03R C03P C05E C06Z -178.2(6) . . . . ?
C04H C00Z C03P C03R 179.7(6) . . . . ?
C04H C00Z C03P C05E 1.0(10) . . . . ?
C04H C05M C06Z C05E 3.3(9) . . . . ?
C04H C05M C07M N036 37.2(8) . . . . ?
C04H C05M C07M C054 -139.3(6) . . . . ?
C04X N015 N036 C07M 9.1(9) . . . . ?
C04X C00N C06T C06B -177.0(6) . . . . ?
C04X C00N C070 C05K 178.6(6) . . . . ?
C04X C027 C054 N02B -174.7(6) . . . . ?
C04X C027 C054 C07M 13.6(8) . . . . ?
C04X C027 C06O C00T 172.9(6) . . . . ?
C04X C027 C06O C03C -14.8(10) . . . . ?
C054 C027 C04X N015 -15.3(8) . . . . ?
C054 C027 C04X C00N 161.3(6) . . . . ?
C054 C027 C06O C00T -9.4(8) . . . . ?
C054 C027 C06O C03C 163.0(6) . . . . ?
C05K C01R C06B C06T 0.5(10) . . . . ?
C068 C01R C05K C070 178.5(6) . . . . ?
C068 C01R C06B C06T -177.0(6) . . . . ?
C06B C01R C05K C070 0.9(10) . . . . ?
C06O C00T C03N O00A 58.1(9) . . . . ?
C06O C00T C03N O044 -121.9(8) . . . . ?
C06O C027 C04X N015 162.4(6) . . . . ?
C06O C027 C04X C00N -20.9(10) . . . . ?
C06O C027 C054 N02B 7.2(9) . . . . ?
C06O C027 C054 C07M -164.5(5) . . . . ?
C06T C00N C04X N015 128.3(6) . . . . ?
C06T C00N C04X C027 -48.7(9) . . . . ?
C06T C00N C070 C05K 1.5(10) . . . . ?
C06Z C05M C07M N036 -141.1(6) . . . . ?
C06Z C05M C07M C054 42.3(9) . . . . ?
C070 C00N C04X N015 -48.7(8) . . . . ?
C070 C00N C04X C027 134.4(7) . . . . ?
C070 C00N C06T C06B 0.0(10) . . . . ?
C072 O00A C03N O044 4.6(11) . . . . ?
C072 O00A C03N C00T -175.4(6) . . . . ?
C07M C05M C06Z C05E -178.3(6) . . . . ?
