#------------------------------------------------------------------------------
#$Date: 2020-06-06 04:11:42 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558218.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_1558218
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            'C16.9 H14 N3.08 O2'
_chemical_formula_weight         292.27
_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             2019-11-11T13:46:02-00:00
_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                93.322(2)
_cell_angle_beta                 107.125(2)
_cell_angle_gamma                113.929(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1338(2)
_cell_length_b                   9.7910(3)
_cell_length_c                   10.9340(3)
_cell_measurement_reflns_used    6276
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      76.275
_cell_measurement_theta_min      4.291
_cell_volume                     744.78(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      air
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_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      0.0309784
_diffrn_orient_matrix_UB_12      -0.0681944
_diffrn_orient_matrix_UB_13      0.1234994
_diffrn_orient_matrix_UB_21      -0.1269589
_diffrn_orient_matrix_UB_22      -0.1618938
_diffrn_orient_matrix_UB_23      -0.0845225
_diffrn_orient_matrix_UB_31      0.178305
_diffrn_orient_matrix_UB_32      -0.0068611
_diffrn_orient_matrix_UB_33      -0.0165897
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       10
_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            15615
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.947
_diffrn_reflns_theta_min         4.321
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.462
_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    1.303
_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         0.144
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.03
_refine_ls_extinction_coef       0.0035(7)
_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   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3043
_refine_ls_number_restraints     507
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0448
_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)+(0.0522P)²+0.1133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0
_reflns_number_gt                2418
_reflns_number_total             3043
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02795b3.cif
_cod_data_source_block           A50_BA50_290
_cod_original_formula_sum        'C16.90 H14 N3.08 O2'
_cod_database_code               1558218
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.964
_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 0.16836(15) 0.14984(13) 0.30983(11) 0.0695(3) Uani 1 1 d . . . . .
H1 H 0.199393 0.173041 0.389337 0.104 Uiso 1 1 calc R U . . .
O2 O 0.81624(17) 0.21430(16) 0.43359(12) 0.0816(4) Uani 1 1 d . . . . .
H2A H 0.821198 0.250985 0.504695 0.122 Uiso 1 1 calc R U . . .
N1 N 0.26145(19) 0.24508(17) -0.42528(13) 0.0687(4) Uani 1 1 d . . . . .
C1 C 0.3186(2) 0.14874(15) 0.28021(14) 0.0557(3) Uani 1 1 d . . . . .
C2 C 0.4919(2) 0.18067(15) 0.37623(14) 0.0559(3) Uani 1 1 d . . . . .
H2 H 0.506972 0.202957 0.463836 0.067 Uiso 1 1 calc R U . . .
C3 C 0.6427(2) 0.17958(17) 0.34250(15) 0.0612(4) Uani 1 1 d . . . . .
C4 C 0.6190(3) 0.14311(19) 0.21218(17) 0.0713(4) Uani 1 1 d . . . . .
H4 H 0.718589 0.14006 0.188669 0.086 Uiso 1 1 calc R U . . .
C5 C 0.4463(3) 0.11153(19) 0.11819(16) 0.0746(5) Uani 1 1 d . . . . .
H5 H 0.430553 0.087486 0.030671 0.09 Uiso 1 1 calc R U . . .
C6 C 0.2956(3) 0.11441(18) 0.14974(15) 0.0681(4) Uani 1 1 d . . . . .
H6 H 0.18023 0.093637 0.084496 0.082 Uiso 1 1 calc R U . . .
C7 C 0.3274(2) 0.3939(2) -0.37994(19) 0.0754(5) Uani 1 1 d . . . . .
H7 H 0.375188 0.461689 -0.430995 0.09 Uiso 1 1 calc R U . . .
C8 C 0.3288(2) 0.45239(19) -0.26309(18) 0.0732(5) Uani 1 1 d . . . . .
H8 H 0.378715 0.557163 -0.234544 0.088 Uiso 1 1 calc R U . . .
C9 C 0.2538(2) 0.35163(18) -0.18823(15) 0.0605(4) Uani 1 1 d D . . . .
C10 C 0.1874(2) 0.19718(18) -0.23298(16) 0.0647(4) Uani 1 1 d . . . . .
H10 H 0.138762 0.126813 -0.183964 0.078 Uiso 1 1 calc R U . . .
C11 C 0.1946(2) 0.15000(19) -0.35039(16) 0.0670(4) Uani 1 1 d . . . . .
H11 H 0.150547 0.046077 -0.379601 0.08 Uiso 1 1 calc R U . . .
N2A N 0.2155(14) 0.3788(9) -0.0597(9) 0.0568(17) Uani 0.446(14) 1 d D U P A 1
N3A N 0.2643(8) 0.5119(9) -0.0154(8) 0.0599(16) Uani 0.446(14) 1 d D U P A 1
C12A C 0.2338(18) 0.5556(11) 0.1035(9) 0.0498(14) Uani 0.446(14) 1 d . U P A 1
C13A C 0.282(2) 0.7056(11) 0.1513(11) 0.0635(18) Uani 0.446(14) 1 d . U P A 1
H13A H 0.335808 0.783411 0.109823 0.076 Uiso 0.446(14) 1 calc R U P A 1
C14A C 0.245(2) 0.7353(11) 0.2640(13) 0.065(2) Uani 0.446(14) 1 d . U P A 1
H14A H 0.279502 0.836814 0.295797 0.078 Uiso 0.446(14) 1 calc R U P A 1
N4A N 0.171(2) 0.6403(13) 0.3276(11) 0.066(2) Uani 0.446(14) 1 d . U P A 1
C15A C 0.1254(19) 0.5022(12) 0.2783(11) 0.0630(18) Uani 0.446(14) 1 d . U P A 1
H15A H 0.068056 0.428363 0.321964 0.076 Uiso 0.446(14) 1 calc R U P A 1
C16A C 0.1500(15) 0.4504(8) 0.1705(10) 0.0589(18) Uani 0.446(14) 1 d . U P A 1
H16A H 0.111202 0.347021 0.142983 0.071 Uiso 0.446(14) 1 calc R U P A 1
C12B C 0.2086(13) 0.5200(8) 0.1214(7) 0.0541(15) Uani 0.554(14) 1 d DG U P A 2
C13B C 0.2794(14) 0.6778(8) 0.1471(8) 0.0642(18) Uani 0.554(14) 1 d G U P A 2
H13B H 0.337335 0.734774 0.093431 0.077 Uiso 0.554(14) 1 calc R U P A 2
C14B C 0.2637(18) 0.7506(7) 0.2531(10) 0.067(2) Uani 0.554(14) 1 d G U P A 2
H14B H 0.311092 0.856228 0.270308 0.08 Uiso 0.554(14) 1 calc R U P A 2
N4B N 0.1772(18) 0.6655(9) 0.3333(9) 0.0648(17) Uani 0.554(14) 1 d G U P A 2
C15B C 0.1063(14) 0.5076(9) 0.3076(8) 0.0628(15) Uani 0.554(14) 1 d G U P A 2
H15B H 0.048432 0.450684 0.361266 0.075 Uiso 0.554(14) 1 calc R U P A 2
C16B C 0.1221(12) 0.4349(7) 0.2016(8) 0.0619(15) Uani 0.554(14) 1 d G U P A 2
H16B H 0.074673 0.329227 0.184389 0.074 Uiso 0.554(14) 1 calc R U P A 2
C17 C 0.2306(13) 0.4596(17) 0.0169(8) 0.058(2) Uani 0.45(2) 1 d D U P A 2
C18 C 0.2541(16) 0.4161(17) -0.0779(10) 0.058(2) Uani 0.45(2) 1 d D U P A 2
N2B N 0.272(4) 0.472(4) -0.074(3) 0.062(5) Uani 0.097(12) 1 d D U P A 3
N3B N 0.193(5) 0.401(4) -0.001(3) 0.065(6) Uani 0.097(12) 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 1 -7 0.0847
2 -1 6 0.0871
-2 -1 7 0.1232
1 -3 6 0.0981
0 -5 -2 0.0393
5 -3 -3 0.116
0 5 2 0.0131
-5 2 2 0.1027
-3 1 7 0.1163
5 -3 0 0.1098
0 -5 4 0.0805
4 1 -1 0.0622
5 -5 -1 0.1116
-5 2 3 0.1092
-5 4 -1 0.1167
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 117.13(15) . . ?
O1 C1 C6 118.27(14) . . ?
O1 C1 C2 121.88(13) . . ?
C6 C1 C2 119.85(14) . . ?
C3 C2 C1 120.36(14) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
O2 C3 C2 122.09(14) . . ?
O2 C3 C4 118.05(15) . . ?
C2 C3 C4 119.86(15) . . ?
C5 C4 C3 119.05(16) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.93(15) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C5 C6 C1 118.94(16) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
N1 C7 C8 123.86(16) . . ?
N1 C7 H7 118.1 . . ?
C8 C7 H7 118.1 . . ?
C7 C8 C9 118.21(16) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C18 C9 C10 126.4(7) . . ?
C18 C9 C8 115.0(7) . . ?
C10 C9 C8 118.61(15) . . ?
C10 C9 N2A 110.2(3) . . ?
C8 C9 N2A 131.0(3) . . ?
C10 C9 N2B 142.9(8) . . ?
C8 C9 N2B 98.4(9) . . ?
C11 C10 C9 118.76(15) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
N1 C11 C10 123.39(15) . . ?
N1 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N3A N2A C9 114.7(12) . . ?
N2A N3A C12A 121.2(12) . . ?
C16A C12A C13A 116.3(5) . . ?
C16A C12A N3A 122.2(6) . . ?
C13A C12A N3A 121.5(6) . . ?
C12A C13A C14A 117.1(6) . . ?
C12A C13A H13A 121.4 . . ?
C14A C13A H13A 121.4 . . ?
N4A C14A C13A 127.3(5) . . ?
N4A C14A H14A 116.4 . . ?
C13A C14A H14A 116.4 . . ?
C14A N4A C15A 113.6(6) . . ?
N4A C15A C16A 128.0(6) . . ?
N4A C15A H15A 116 . . ?
C16A C15A H15A 116 . . ?
C15A C16A C12A 117.7(5) . . ?
C15A C16A H16A 121.1 . . ?
C12A C16A H16A 121.1 . . ?
C17 C12B C13B 115.8(6) . . ?
C17 C12B C16B 124.2(6) . . ?
C13B C12B C16B 120 . . ?
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 . . ?
N4B C15B C16B 120 . . ?
N4B C15B H15B 120 . . ?
C16B C15B H15B 120 . . ?
C15B C16B C12B 120 . . ?
C15B C16B H16B 120 . . ?
C12B C16B H16B 120 . . ?
C18 C17 C12B 175.4(19) . . ?
C17 C18 C9 171.5(16) . . ?
N3B N2B C9 109(4) . . ?
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 1.3574(18) . ?
O1 H1 0.82 . ?
O2 C3 1.3579(19) . ?
O2 H2A 0.82 . ?
N1 C11 1.331(2) . ?
N1 C7 1.335(2) . ?
C1 C6 1.385(2) . ?
C1 C2 1.385(2) . ?
C2 C3 1.385(2) . ?
C2 H2 0.93 . ?
C3 C4 1.385(2) . ?
C4 C5 1.373(3) . ?
C4 H4 0.93 . ?
C5 C6 1.378(2) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 C8 1.365(3) . ?
C7 H7 0.93 . ?
C8 C9 1.384(2) . ?
C8 H8 0.93 . ?
C9 C18 1.328(10) . ?
C9 C10 1.384(2) . ?
C9 N2A 1.557(10) . ?
C9 N2B 1.60(4) . ?
C10 C11 1.365(2) . ?
C10 H10 0.93 . ?
C11 H11 0.93 . ?
N2A N3A 1.218(11) . ?
N3A C12A 1.465(11) . ?
C12A C16A 1.369(7) . ?
C12A C13A 1.382(7) . ?
C13A C14A 1.390(8) . ?
C13A H13A 0.93 . ?
C14A N4A 1.257(9) . ?
C14A H14A 0.93 . ?
N4A C15A 1.283(8) . ?
C15A C16A 1.356(8) . ?
C15A H15A 0.93 . ?
C16A H16A 0.93 . ?
C12B C17 1.347(9) . ?
C12B C13B 1.39 . ?
C12B C16B 1.39 . ?
C13B C14B 1.39 . ?
C13B H13B 0.93 . ?
C14B N4B 1.39 . ?
C14B H14B 0.93 . ?
N4B C15B 1.39 . ?
C15B C16B 1.39 . ?
C15B H15B 0.93 . ?
C16B H16B 0.93 . ?
C17 C18 1.193(12) . ?
N2B N3B 1.24(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 0.82 1.95 2.7666(17) 173.5 1_556 yes
O2 H2A N4A^a 0.82 2.04 2.855(8) 174 2_666 yes
O2 H2A N4B^b 0.82 1.9 2.72(4) 177.8 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 -179.55(13) . . . . ?
C6 C1 C2 C3 0.5(2) . . . . ?
C1 C2 C3 O2 178.18(14) . . . . ?
C1 C2 C3 C4 -1.4(2) . . . . ?
O2 C3 C4 C5 -178.31(15) . . . . ?
C2 C3 C4 C5 1.3(2) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
O1 C1 C6 C5 -179.43(14) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
C11 N1 C7 C8 -0.4(3) . . . . ?
N1 C7 C8 C9 -1.4(3) . . . . ?
C7 C8 C9 C18 -177.9(6) . . . . ?
C7 C8 C9 C10 2.2(2) . . . . ?
C7 C8 C9 N2A -173.1(5) . . . . ?
C7 C8 C9 N2B -175.3(12) . . . . ?
C18 C9 C10 C11 178.8(6) . . . . ?
C8 C9 C10 C11 -1.4(2) . . . . ?
N2A C9 C10 C11 174.9(4) . . . . ?
N2B C9 C10 C11 175(2) . . . . ?
C7 N1 C11 C10 1.3(2) . . . . ?
C9 C10 C11 N1 -0.4(2) . . . . ?
C10 C9 N2A N3A -177.9(6) . . . . ?
C8 C9 N2A N3A -2.2(10) . . . . ?
C9 N2A N3A C12A 178.6(7) . . . . ?
N2A N3A C12A C16A 0.1(13) . . . . ?
N2A N3A C12A C13A -177.3(9) . . . . ?
C16A C12A C13A C14A 1.8(7) . . . . ?
N3A C12A C13A C14A 179.4(11) . . . . ?
C12A C13A C14A N4A -0.7(8) . . . . ?
C13A C14A N4A C15A -0.7(7) . . . . ?
C14A N4A C15A C16A 1.2(8) . . . . ?
N4A C15A C16A C12A -0.1(8) . . . . ?
C13A C12A C16A C15A -1.5(7) . . . . ?
N3A C12A C16A C15A -179.0(10) . . . . ?
C17 C12B C13B C14B -179.9(9) . . . . ?
C16B C12B C13B C14B 0 . . . . ?
C12B C13B C14B N4B 0 . . . . ?
C13B C14B N4B C15B 0 . . . . ?
C14B N4B C15B C16B 0 . . . . ?
N4B C15B C16B C12B 0 . . . . ?
C17 C12B C16B C15B 179.9(9) . . . . ?
C13B C12B C16B C15B 0 . . . . ?
C10 C9 N2B N3B -3(4) . . . . ?
C8 C9 N2B N3B 174(3) . . . . ?
