#------------------------------------------------------------------------------
#$Date: 2020-06-06 04:11:42 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558216.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_1558216
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            'C16.95 H14 N3.05 O2'
_chemical_formula_weight         292.34
_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             2019-11-11T13:38:42-00:00
_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                92.9033(15)
_cell_angle_beta                 107.3262(15)
_cell_angle_gamma                114.0871(19)
_cell_formula_units_Z            2
_cell_length_a                   8.07384(14)
_cell_length_b                   9.7536(2)
_cell_length_c                   10.90755(17)
_cell_measurement_reflns_used    7602
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      75.98
_cell_measurement_theta_min      4.289
_cell_volume                     733.83(3)
_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      210(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 0.961
_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      0.0456811
_diffrn_orient_matrix_UB_12      -0.0499692
_diffrn_orient_matrix_UB_13      0.1328509
_diffrn_orient_matrix_UB_21      -0.1201301
_diffrn_orient_matrix_UB_22      -0.1692422
_diffrn_orient_matrix_UB_23      -0.0700455
_diffrn_orient_matrix_UB_31      0.1823112
_diffrn_orient_matrix_UB_32      -0.003143
_diffrn_orient_matrix_UB_33      -0.0149396
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_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            15628
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.188
_diffrn_reflns_theta_min         4.331
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.458
_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    1.323
_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         0.231
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0032(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   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2992
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0442
_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)+(0.0510P)²+0.1640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0
_reflns_number_gt                2595
_reflns_number_total             2992
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02795b3.cif
_cod_data_source_block           A50_BA50_210
_cod_original_cell_volume        733.82(3)
_cod_database_code               1558216
_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 0.16622(14) 0.15250(12) 0.30951(10) 0.0504(3) Uani 1 1 d . . . . .
H1 H 0.198227 0.176136 0.390144 0.076 Uiso 1 1 calc R U . . .
O2 O 0.81950(16) 0.21452(14) 0.43466(11) 0.0591(3) Uani 1 1 d . . . . .
H2A H 0.824662 0.251694 0.506636 0.089 Uiso 1 1 calc R U . . .
N1 N 0.26212(18) 0.24603(16) -0.42547(13) 0.0517(3) Uani 1 1 d . . . . .
C1 C 0.3174(2) 0.15063(14) 0.27990(13) 0.0414(3) Uani 1 1 d . . . . .
C2 C 0.4923(2) 0.18202(15) 0.37664(13) 0.0412(3) Uani 1 1 d . . . . .
H2 H 0.507711 0.204497 0.465317 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6447(2) 0.18039(16) 0.34301(14) 0.0452(3) Uani 1 1 d . . . . .
C4 C 0.6204(2) 0.14307(17) 0.21218(16) 0.0524(4) Uani 1 1 d . . . . .
H4 H 0.72145 0.139014 0.188612 0.063 Uiso 1 1 calc R U . . .
C5 C 0.4451(3) 0.11198(18) 0.11716(15) 0.0545(4) Uani 1 1 d . . . . .
H5 H 0.428707 0.087443 0.028534 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2935(2) 0.11597(17) 0.14886(14) 0.0499(4) Uani 1 1 d . . . . .
H6 H 0.176027 0.095539 0.082734 0.06 Uiso 1 1 calc R U . . .
C7 C 0.3281(2) 0.39545(19) -0.37924(18) 0.0580(4) Uani 1 1 d . . . . .
H7 H 0.37716 0.465368 -0.430431 0.07 Uiso 1 1 calc R U . . .
C8 C 0.3283(2) 0.45247(18) -0.26161(17) 0.0561(4) Uani 1 1 d . . . . .
H8 H 0.378415 0.558523 -0.232347 0.067 Uiso 1 1 calc R U . . .
C9 C 0.2526(2) 0.34933(17) -0.18693(14) 0.0453(3) Uani 1 1 d D . . . .
C10 C 0.1864(2) 0.19432(16) -0.23240(14) 0.0463(3) Uani 1 1 d . . . . .
H10 H 0.13667 0.121882 -0.183198 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1948(2) 0.14866(17) -0.35075(15) 0.0481(3) Uani 1 1 d . . . . .
H11 H 0.150974 0.043555 -0.38061 0.058 Uiso 1 1 calc R U . . .
N2A N 0.2149(13) 0.3791(8) -0.0595(8) 0.0417(15) Uani 0.482(13) 1 d D U P A 1
N3A N 0.2657(6) 0.5132(7) -0.0169(7) 0.0432(13) Uani 0.482(13) 1 d D U P A 1
C12A C 0.2312(13) 0.5525(9) 0.0986(8) 0.0359(11) Uani 0.482(13) 1 d . U P A 1
C13A C 0.2806(17) 0.7048(9) 0.1449(9) 0.0456(16) Uani 0.482(13) 1 d . U P A 1
H13A H 0.33468 0.782592 0.101224 0.055 Uiso 0.482(13) 1 calc R U P A 1
C14A C 0.247(2) 0.7371(10) 0.2576(12) 0.0490(19) Uani 0.482(13) 1 d . U P A 1
H14A H 0.28264 0.840466 0.288303 0.059 Uiso 0.482(13) 1 calc R U P A 1
N4A N 0.1728(17) 0.6416(10) 0.3244(9) 0.0446(13) Uani 0.482(13) 1 d . U P A 1
C15A C 0.1249(12) 0.4997(8) 0.2780(8) 0.0416(13) Uani 0.482(13) 1 d . U P A 1
H15A H 0.068626 0.425922 0.324157 0.05 Uiso 0.482(13) 1 calc R U P A 1
C16A C 0.1487(11) 0.4475(7) 0.1680(8) 0.0400(13) Uani 0.482(13) 1 d . U P A 1
H16A H 0.109505 0.342643 0.140915 0.048 Uiso 0.482(13) 1 calc R U P A 1
C12B C 0.2132(11) 0.5276(8) 0.1265(6) 0.0371(14) Uani 0.518(13) 1 d DG U P A 2
C13B C 0.2839(15) 0.6860(8) 0.1532(9) 0.0479(18) Uani 0.518(13) 1 d G U P A 2
H13B H 0.345127 0.745326 0.100266 0.058 Uiso 0.518(13) 1 calc R U P A 2
C14B C 0.2639(18) 0.7565(6) 0.2582(10) 0.0446(18) Uani 0.518(13) 1 d G U P A 2
H14B H 0.311742 0.863614 0.276315 0.054 Uiso 0.518(13) 1 calc R U P A 2
N4B N 0.1734(16) 0.6687(8) 0.3365(8) 0.0470(14) Uani 0.518(13) 1 d G U P A 2
C15B C 0.1027(10) 0.5104(8) 0.3098(7) 0.0422(13) Uani 0.518(13) 1 d G U P A 2
H15B H 0.041406 0.451014 0.362706 0.051 Uiso 0.518(13) 1 calc R U P A 2
C16B C 0.1226(9) 0.4398(6) 0.2047(7) 0.0409(13) Uani 0.518(13) 1 d G U P A 2
H16B H 0.07479 0.332723 0.186657 0.049 Uiso 0.518(13) 1 calc R U P A 2
C17 C 0.2330(9) 0.4619(10) 0.0186(6) 0.0415(16) Uani 0.474(17) 1 d D U P A 2
C18 C 0.2531(16) 0.4140(12) -0.0772(9) 0.0455(18) Uani 0.474(17) 1 d D U P A 2
N2B N 0.274(7) 0.478(7) -0.068(6) 0.050(6) Uani 0.042(6) 1 d D U P A 3
N3B N 0.175(7) 0.387(8) -0.012(6) 0.056(8) Uani 0.042(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 1 -7 0.0847
2 -1 5 0.0871
-2 -1 7 0.1232
1 -3 6 0.0981
0 -5 -1 0.0393
5 -3 -3 0.116
0 5 1 0.0131
-5 1 3 0.1027
-3 2 7 0.1163
5 -2 0 0.1098
0 -5 4 0.0805
4 2 -1 0.0622
5 -5 0 0.1116
-5 2 3 0.1092
-5 3 -2 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 117.17(14) . . ?
O1 C1 C2 121.76(12) . . ?
O1 C1 C6 118.27(13) . . ?
C2 C1 C6 119.96(13) . . ?
C1 C2 C3 120.34(13) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
O2 C3 C4 118.05(14) . . ?
O2 C3 C2 122.03(13) . . ?
C4 C3 C2 119.91(14) . . ?
C5 C4 C3 118.93(15) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 121.84(14) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 118.99(14) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
N1 C7 C8 123.87(15) . . ?
N1 C7 H7 118.1 . . ?
C8 C7 H7 118.1 . . ?
C7 C8 C9 118.20(14) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C18 C9 C10 127.3(5) . . ?
C18 C9 C8 114.1(5) . . ?
C10 C9 C8 118.66(14) . . ?
C10 C9 N2A 111.9(3) . . ?
C8 C9 N2A 129.3(3) . . ?
C10 C9 N2B 144.1(14) . . ?
C8 C9 N2B 97.1(14) . . ?
C11 C10 C9 118.74(14) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
N1 C11 C10 123.31(14) . . ?
N1 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N3A N2A C9 114.7(9) . . ?
N2A N3A C12A 119.1(9) . . ?
C16A C12A C13A 116.6(4) . . ?
C16A C12A N3A 123.8(5) . . ?
C13A C12A N3A 119.6(6) . . ?
C14A C13A C12A 117.4(5) . . ?
C14A C13A H13A 121.3 . . ?
C12A C13A H13A 121.3 . . ?
N4A C14A C13A 127.1(6) . . ?
N4A C14A H14A 116.5 . . ?
C13A C14A H14A 116.5 . . ?
C14A N4A C15A 114.4(5) . . ?
N4A C15A C16A 126.2(5) . . ?
N4A C15A H15A 116.9 . . ?
C16A C15A H15A 116.9 . . ?
C12A C16A C15A 118.3(4) . . ?
C12A C16A H16A 120.8 . . ?
C15A C16A H16A 120.8 . . ?
C13B C12B C16B 120 . . ?
C13B C12B C17 117.9(5) . . ?
C16B C12B C17 122.1(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 . . ?
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 175.8(12) . . ?
C17 C18 C9 173.0(12) . . ?
N3B N2B C9 99(7) . . ?
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 1.3589(17) . ?
O1 H1 0.83 . ?
O2 C3 1.3583(18) . ?
O2 H2A 0.83 . ?
N1 C11 1.335(2) . ?
N1 C7 1.339(2) . ?
C1 C2 1.3884(19) . ?
C1 C6 1.389(2) . ?
C2 C3 1.390(2) . ?
C2 H2 0.94 . ?
C3 C4 1.389(2) . ?
C4 C5 1.383(2) . ?
C4 H4 0.94 . ?
C5 C6 1.382(2) . ?
C5 H5 0.94 . ?
C6 H6 0.94 . ?
C7 C8 1.371(2) . ?
C7 H7 0.94 . ?
C8 C9 1.388(2) . ?
C8 H8 0.94 . ?
C9 C18 1.322(9) . ?
C9 C10 1.387(2) . ?
C9 N2A 1.547(8) . ?
C9 N2B 1.68(8) . ?
C10 C11 1.374(2) . ?
C10 H10 0.94 . ?
C11 H11 0.94 . ?
N2A N3A 1.218(9) . ?
N3A C12A 1.436(8) . ?
C12A C16A 1.373(6) . ?
C12A C13A 1.393(6) . ?
C13A C14A 1.383(6) . ?
C13A H13A 0.94 . ?
C14A N4A 1.277(7) . ?
C14A H14A 0.94 . ?
N4A C15A 1.302(7) . ?
C15A C16A 1.376(6) . ?
C15A H15A 0.94 . ?
C16A H16A 0.94 . ?
C12B C13B 1.39 . ?
C12B C16B 1.39 . ?
C12B C17 1.392(6) . ?
C13B C14B 1.39 . ?
C13B H13B 0.94 . ?
C14B N4B 1.39 . ?
C14B H14B 0.94 . ?
N4B C15B 1.39 . ?
C15B C16B 1.39 . ?
C15B H15B 0.94 . ?
C16B H16B 0.94 . ?
C17 C18 1.205(11) . ?
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 0.83 1.93 2.7588(17) 174.2 1_556 yes
O2 H2A N4A^a 0.83 2.06 2.887(8) 174.2 2_666 yes
O2 H2A N4B^b 0.83 1.84 2.67(4) 178 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 -179.47(12) . . . . ?
C6 C1 C2 C3 0.6(2) . . . . ?
C1 C2 C3 O2 178.20(13) . . . . ?
C1 C2 C3 C4 -1.8(2) . . . . ?
O2 C3 C4 C5 -178.28(14) . . . . ?
C2 C3 C4 C5 1.7(2) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
O1 C1 C6 C5 -179.31(13) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
C11 N1 C7 C8 -0.6(2) . . . . ?
N1 C7 C8 C9 -1.2(2) . . . . ?
C7 C8 C9 C18 -178.0(6) . . . . ?
C7 C8 C9 C10 2.1(2) . . . . ?
C7 C8 C9 N2A -173.0(4) . . . . ?
C7 C8 C9 N2B -175.8(19) . . . . ?
C18 C9 C10 C11 178.8(6) . . . . ?
C8 C9 C10 C11 -1.2(2) . . . . ?
N2A C9 C10 C11 174.6(4) . . . . ?
N2B C9 C10 C11 175(3) . . . . ?
C7 N1 C11 C10 1.6(2) . . . . ?
C9 C10 C11 N1 -0.7(2) . . . . ?
C10 C9 N2A N3A -178.2(5) . . . . ?
C8 C9 N2A N3A -2.8(9) . . . . ?
C9 N2A N3A C12A 177.9(6) . . . . ?
N2A N3A C12A C16A 2.1(10) . . . . ?
N2A N3A C12A C13A -177.1(7) . . . . ?
C16A C12A C13A C14A 1.6(6) . . . . ?
N3A C12A C13A C14A -179.1(8) . . . . ?
C12A C13A C14A N4A -0.8(7) . . . . ?
C13A C14A N4A C15A -0.3(6) . . . . ?
C14A N4A C15A C16A 0.6(6) . . . . ?
C13A C12A C16A C15A -1.3(5) . . . . ?
N3A C12A C16A C15A 179.4(7) . . . . ?
N4A C15A C16A C12A 0.3(6) . . . . ?
C16B C12B C13B C14B 0 . . . . ?
C17 C12B C13B C14B 178.7(7) . . . . ?
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 -178.7(7) . . . . ?
C10 C9 N2B N3B -9(6) . . . . ?
C8 C9 N2B N3B 168(4) . . . . ?
