#------------------------------------------------------------------------------
#$Date: 2020-06-06 04:11:42 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558220.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_1558220
loop_
_publ_author_name
'Ding, Xiaodan'
'Unruh, Daniel K.'
'Groeneman , Ryan'
'Hutchins, Kristin M.'
_publ_section_title
;
 Controlling thermal expansion within mixed cocrystals by tuning molecular
 motion capability
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02795B
_journal_year                    2020
_chemical_formula_sum            'C16.97 H14 N3.01 O2'
_chemical_formula_weight         292.19
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-11-11T13:37:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-04-08 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                92.797(2)
_cell_angle_beta                 107.379(2)
_cell_angle_gamma                114.108(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0587(2)
_cell_length_b                   9.7436(3)
_cell_length_c                   10.9027(2)
_cell_measurement_reflns_used    7786
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      76.755
_cell_measurement_theta_min      4.31
_cell_volume                     731.27(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      190(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.051444
_diffrn_orient_matrix_UB_12      -0.0431291
_diffrn_orient_matrix_UB_13      0.1356796
_diffrn_orient_matrix_UB_21      -0.1180049
_diffrn_orient_matrix_UB_22      -0.1712814
_diffrn_orient_matrix_UB_23      -0.0644681
_diffrn_orient_matrix_UB_31      0.1827398
_diffrn_orient_matrix_UB_32      -0.0025709
_diffrn_orient_matrix_UB_33      -0.0152772
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.051
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15546
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.164
_diffrn_reflns_theta_min         4.333
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
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            'clear light yellow'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       plate
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.15
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0044(8)
_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   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2987
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0537P)²+0.1678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0
_reflns_number_gt                2614
_reflns_number_total             2987
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02795b3.cif
_cod_data_source_block           A50_BA50_190
_cod_database_code               1558220
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.963
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_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
O1 O 0.16575(14) 0.15308(12) 0.30941(10) 0.0470(3) Uani 1 1 d . . . . .
H1 H 0.19786 0.175948 0.391092 0.07 Uiso 1 1 calc R U . . .
O2 O 0.82035(15) 0.21461(14) 0.43492(11) 0.0547(3) Uani 1 1 d . . . . .
H2A H 0.825987 0.252889 0.507639 0.082 Uiso 1 1 calc R U . . .
N1 N 0.26204(18) 0.24630(15) -0.42555(12) 0.0485(3) Uani 1 1 d . . . . .
C1 C 0.3169(2) 0.15094(14) 0.27981(13) 0.0387(3) Uani 1 1 d . . . . .
C2 C 0.4925(2) 0.18234(14) 0.37687(13) 0.0389(3) Uani 1 1 d . . . . .
H2 H 0.508214 0.205132 0.466518 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6450(2) 0.18050(15) 0.34317(14) 0.0420(3) Uani 1 1 d . . . . .
C4 C 0.6207(2) 0.14303(17) 0.21215(15) 0.0487(4) Uani 1 1 d . . . . .
H4 H 0.722923 0.138683 0.188411 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4450(2) 0.11219(17) 0.11697(15) 0.0508(4) Uani 1 1 d . . . . .
H5 H 0.428529 0.087577 0.027394 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2928(2) 0.11617(16) 0.14850(14) 0.0468(4) Uani 1 1 d . . . . .
H6 H 0.173769 0.095511 0.08159 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3281(2) 0.39586(19) -0.37922(17) 0.0545(4) Uani 1 1 d . . . . .
H7 H 0.377781 0.46686 -0.430882 0.065 Uiso 1 1 calc R U . . .
C8 C 0.3282(2) 0.45232(17) -0.26131(17) 0.0535(4) Uani 1 1 d . . . . .
H8 H 0.378768 0.559537 -0.231636 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2526(2) 0.34903(16) -0.18662(14) 0.0428(3) Uani 1 1 d D . . . .
C10 C 0.1862(2) 0.19376(16) -0.23222(14) 0.0433(3) Uani 1 1 d . . . . .
H10 H 0.135917 0.120283 -0.182529 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1948(2) 0.14849(17) -0.35069(14) 0.0450(3) Uani 1 1 d . . . . .
H11 H 0.150602 0.04224 -0.380895 0.054 Uiso 1 1 calc R U . . .
N2A N 0.2159(15) 0.3786(9) -0.0590(8) 0.0413(16) Uani 0.481(13) 1 d D U P A 1
N3A N 0.2661(6) 0.5139(7) -0.0175(7) 0.0399(13) Uani 0.481(13) 1 d D U P A 1
C12A C 0.2293(12) 0.5510(8) 0.0973(7) 0.0336(11) Uani 0.481(13) 1 d . U P A 1
C13A C 0.2810(17) 0.7045(9) 0.1439(9) 0.0420(15) Uani 0.481(13) 1 d . U P A 1
H13A H 0.336727 0.78291 0.099685 0.05 Uiso 0.481(13) 1 calc R U P A 1
C14A C 0.248(2) 0.7376(10) 0.2562(12) 0.0440(18) Uani 0.481(13) 1 d . U P A 1
H14A H 0.28547 0.842404 0.287253 0.053 Uiso 0.481(13) 1 calc R U P A 1
N4A N 0.1725(17) 0.6417(10) 0.3234(9) 0.0406(12) Uani 0.481(13) 1 d . U P A 1
C15A C 0.1237(11) 0.4997(8) 0.2773(8) 0.0376(13) Uani 0.481(13) 1 d . U P A 1
H15A H 0.066421 0.425397 0.32423 0.045 Uiso 0.481(13) 1 calc R U P A 1
C16A C 0.1469(11) 0.4465(7) 0.1673(8) 0.0381(13) Uani 0.481(13) 1 d . U P A 1
H16A H 0.106866 0.34029 0.14045 0.046 Uiso 0.481(13) 1 calc R U P A 1
C12B C 0.2149(11) 0.5299(8) 0.1275(6) 0.0354(13) Uani 0.519(13) 1 d DG U P A 2
C13B C 0.2846(15) 0.6883(8) 0.1545(9) 0.0454(18) Uani 0.519(13) 1 d G U P A 2
H13B H 0.346627 0.748953 0.101194 0.054 Uiso 0.519(13) 1 calc R U P A 2
C14B C 0.2635(18) 0.7578(6) 0.2594(10) 0.0424(18) Uani 0.519(13) 1 d G U P A 2
H14B H 0.3111 0.866076 0.277847 0.051 Uiso 0.519(13) 1 calc R U P A 2
N4B N 0.1727(16) 0.6690(8) 0.3374(9) 0.0437(14) Uani 0.519(13) 1 d G U P A 2
C15B C 0.1030(10) 0.5107(8) 0.3104(7) 0.0405(12) Uani 0.519(13) 1 d G U P A 2
H15B H 0.040976 0.449996 0.363642 0.049 Uiso 0.519(13) 1 calc R U P A 2
C16B C 0.1241(9) 0.4411(6) 0.2054(7) 0.0387(13) Uani 0.519(13) 1 d G U P A 2
H16B H 0.076501 0.33287 0.186988 0.046 Uiso 0.519(13) 1 calc R U P A 2
C17 C 0.2336(8) 0.4630(10) 0.0184(6) 0.0392(14) Uani 0.487(17) 1 d D U P A 2
C18 C 0.2498(17) 0.4130(12) -0.0766(9) 0.0443(19) Uani 0.487(17) 1 d D U P A 2
N2B N 0.289(9) 0.492(11) -0.061(9) 0.049(6) Uani 0.026(6) 1 d D U P A 3
N3B N 0.171(9) 0.392(11) -0.023(10) 0.047(9) Uani 0.026(6) 1 d D U P A 3
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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
2 0 -7 0.0847
5 -3 -3 0.116
1 -2 6 0.0981
-2 0 7 0.1232
-5 2 3 0.1092
-5 3 -2 0.1167
0 -5 -1 0.0393
0 5 1 0.0131
2 0 5 0.0871
-3 2 7 0.1163
5 -2 0 0.1098
0 -5 4 0.0805
5 -5 0 0.1116
4 2 -2 0.0622
-5 1 3 0.1027
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
C1 O1 H1 109.5 . . ?
C3 O2 H2A 109.5 . . ?
C11 N1 C7 117.17(13) . . ?
O1 C1 C6 118.27(13) . . ?
O1 C1 C2 121.70(12) . . ?
C6 C1 C2 120.03(13) . . ?
C3 C2 C1 120.25(13) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
O2 C3 C2 122.00(13) . . ?
O2 C3 C4 117.99(13) . . ?
C2 C3 C4 120.01(13) . . ?
C5 C4 C3 118.89(14) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 121.91(14) . . ?
C6 C5 H5 119 . . ?
C4 C5 H5 119 . . ?
C5 C6 C1 118.88(14) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
N1 C7 C8 123.73(14) . . ?
N1 C7 H7 118.1 . . ?
C8 C7 H7 118.1 . . ?
C7 C8 C9 118.38(14) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C18 C9 C8 114.5(5) . . ?
C18 C9 C10 126.9(5) . . ?
C8 C9 C10 118.63(14) . . ?
C8 C9 N2A 129.3(3) . . ?
C10 C9 N2A 112.0(3) . . ?
C8 C9 N2B 94(2) . . ?
C10 C9 N2B 147(2) . . ?
C11 C10 C9 118.70(14) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N1 C11 C10 123.36(14) . . ?
N1 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N3A N2A C9 114.3(10) . . ?
N2A N3A C12A 118.0(10) . . ?
C16A C12A C13A 116.5(4) . . ?
C16A C12A N3A 124.9(5) . . ?
C13A C12A N3A 118.7(6) . . ?
C14A C13A C12A 117.5(5) . . ?
C14A C13A H13A 121.2 . . ?
C12A C13A H13A 121.2 . . ?
N4A C14A C13A 126.9(6) . . ?
N4A C14A H14A 116.6 . . ?
C13A C14A H14A 116.6 . . ?
C14A N4A C15A 114.4(5) . . ?
N4A C15A C16A 126.4(4) . . ?
N4A C15A H15A 116.8 . . ?
C16A C15A H15A 116.8 . . ?
C12A C16A C15A 118.3(4) . . ?
C12A C16A H16A 120.8 . . ?
C15A C16A H16A 120.8 . . ?
C13B C12B C16B 120 . . ?
C13B C12B C17 118.5(5) . . ?
C16B C12B C17 121.5(5) . . ?
C14B C13B C12B 120 . . ?
C14B C13B H13B 120 . . ?
C12B C13B H13B 120 . . ?
N4B C14B C13B 120 . . ?
N4B C14B H14B 120 . . ?
C13B C14B H14B 120 . . ?
C14B N4B C15B 120 . . ?
C16B C15B N4B 120 . . ?
C16B C15B H15B 120 . . ?
N4B C15B H15B 120 . . ?
C15B C16B C12B 120 . . ?
C15B C16B H16B 120 . . ?
C12B C16B H16B 120 . . ?
C18 C17 C12B 176.6(11) . . ?
C17 C18 C9 175.3(12) . . ?
N3B N2B C9 89(10) . . ?
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
O1 C1 1.3578(17) . ?
O1 H1 0.84 . ?
O2 C3 1.3591(17) . ?
O2 H2A 0.84 . ?
N1 C11 1.3366(19) . ?
N1 C7 1.340(2) . ?
C1 C6 1.391(2) . ?
C1 C2 1.3912(19) . ?
C2 C3 1.391(2) . ?
C2 H2 0.95 . ?
C3 C4 1.391(2) . ?
C4 C5 1.384(2) . ?
C4 H4 0.95 . ?
C5 C6 1.384(2) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.373(2) . ?
C7 H7 0.95 . ?
C8 C9 1.387(2) . ?
C8 H8 0.95 . ?
C9 C18 1.335(10) . ?
C9 C10 1.3888(19) . ?
C9 N2A 1.544(9) . ?
C9 N2B 1.78(13) . ?
C10 C11 1.375(2) . ?
C10 H10 0.95 . ?
C11 H11 0.95 . ?
N2A N3A 1.226(9) . ?
N3A C12A 1.431(8) . ?
C12A C16A 1.374(6) . ?
C12A C13A 1.399(6) . ?
C13A C14A 1.379(6) . ?
C13A H13A 0.95 . ?
C14A N4A 1.284(7) . ?
C14A H14A 0.95 . ?
N4A C15A 1.301(7) . ?
C15A C16A 1.377(5) . ?
C15A H15A 0.95 . ?
C16A H16A 0.95 . ?
C12B C13B 1.39 . ?
C12B C16B 1.39 . ?
C12B C17 1.405(6) . ?
C13B C14B 1.39 . ?
C13B H13B 0.95 . ?
C14B N4B 1.39 . ?
C14B H14B 0.95 . ?
N4B C15B 1.39 . ?
C15B C16B 1.39 . ?
C15B H15B 0.95 . ?
C16B H16B 0.95 . ?
C17 C18 1.188(11) . ?
N2B N3B 1.25(2) . ?
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
_geom_hbond_publ_flag
O1 H1 N1 0.84 1.92 2.7579(16) 173.5 1_556 yes
O2 H2A N4A^a 0.84 2.06 2.896(8) 174.7 2_666 yes
O2 H2A N4B^b 0.84 1.81 2.65(4) 177.6 2_666 yes
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
O1 C1 C2 C3 -179.44(12) . . . . ?
C6 C1 C2 C3 0.58(19) . . . . ?
C1 C2 C3 O2 178.18(12) . . . . ?
C1 C2 C3 C4 -1.8(2) . . . . ?
O2 C3 C4 C5 -178.18(13) . . . . ?
C2 C3 C4 C5 1.8(2) . . . . ?
C3 C4 C5 C6 -0.6(2) . . . . ?
C4 C5 C6 C1 -0.6(2) . . . . ?
O1 C1 C6 C5 -179.41(12) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
C11 N1 C7 C8 -0.7(2) . . . . ?
N1 C7 C8 C9 -1.2(2) . . . . ?
C7 C8 C9 C18 -177.0(6) . . . . ?
C7 C8 C9 C10 2.1(2) . . . . ?
C7 C8 C9 N2A -173.2(5) . . . . ?
C7 C8 C9 N2B -178(2) . . . . ?
C18 C9 C10 C11 177.7(7) . . . . ?
C8 C9 C10 C11 -1.2(2) . . . . ?
N2A C9 C10 C11 174.9(4) . . . . ?
N2B C9 C10 C11 179(4) . . . . ?
C7 N1 C11 C10 1.7(2) . . . . ?
C9 C10 C11 N1 -0.7(2) . . . . ?
C8 C9 N2A N3A -2.0(10) . . . . ?
C10 C9 N2A N3A -177.6(6) . . . . ?
C9 N2A N3A C12A 177.3(6) . . . . ?
N2A N3A C12A C16A 2.1(10) . . . . ?
N2A N3A C12A C13A -178.3(7) . . . . ?
C16A C12A C13A C14A 1.1(6) . . . . ?
N3A C12A C13A C14A -178.6(7) . . . . ?
C12A C13A C14A N4A -0.7(7) . . . . ?
C13A C14A N4A C15A 0.0(6) . . . . ?
C14A N4A C15A C16A 0.4(6) . . . . ?
C13A C12A C16A C15A -0.8(5) . . . . ?
N3A C12A C16A C15A 178.8(7) . . . . ?
N4A C15A C16A C12A 0.0(6) . . . . ?
C16B C12B C13B C14B 0 . . . . ?
C17 C12B C13B C14B 178.1(6) . . . . ?
C12B C13B C14B N4B 0 . . . . ?
C13B C14B N4B C15B 0 . . . . ?
C14B N4B C15B C16B 0 . . . . ?
N4B C15B C16B C12B 0 . . . . ?
C13B C12B C16B C15B 0 . . . . ?
C17 C12B C16B C15B -178.1(6) . . . . ?
C8 C9 N2B N3B 162(5) . . . . ?
C10 C9 N2B N3B -18(8) . . . . ?
