#------------------------------------------------------------------------------
#$Date: 2020-06-06 04:19:29 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558247.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_1558247
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            'C17.35 H14 N2.65 O2'
_chemical_formula_weight         291.61
_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             2020-02-26T14:17:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-04-07 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                92.2730(14)
_cell_angle_beta                 107.9416(16)
_cell_angle_gamma                114.4897(17)
_cell_formula_units_Z            2
_cell_length_a                   8.14555(15)
_cell_length_b                   9.77001(17)
_cell_length_c                   10.9352(2)
_cell_measurement_reflns_used    15436
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      76.589
_cell_measurement_theta_min      4.32
_cell_volume                     739.23(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.70a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.70a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.70a (Rigaku OD, 2020)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.948
_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      -0.1814975
_diffrn_orient_matrix_UB_12      -0.1495736
_diffrn_orient_matrix_UB_13      -0.0768404
_diffrn_orient_matrix_UB_21      -0.1286293
_diffrn_orient_matrix_UB_22      0.0726644
_diffrn_orient_matrix_UB_23      0.0180122
_diffrn_orient_matrix_UB_31      -0.0027413
_diffrn_orient_matrix_UB_32      0.0594625
_diffrn_orient_matrix_UB_33      -0.1286498
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23128
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.376
_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    0.713
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.70a (Rigaku Oxford Diffraction, 2020)
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 yellow'
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_description       irregular
_exptl_crystal_F_000             305
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0045(9)
_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   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2982
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      0.99
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0386
_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)+(0.0583P)²+0.0890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0
_reflns_number_gt                2577
_reflns_number_total             2982
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02795b2.cif
_cod_data_source_block           A25_BA75_210
_cod_database_code               1558247
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.93
_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 0.16718(12) 0.14811(10) 0.30699(8) 0.0515(2) Uani 1 1 d . . . . .
H1 H 0.200929 0.175193 0.387276 0.077 Uiso 1 1 calc R U . . .
O2 O 0.81752(13) 0.21143(11) 0.43458(9) 0.0588(3) Uani 1 1 d . . . . .
H2A H 0.825773 0.252679 0.505494 0.088 Uiso 1 1 calc R U . . .
N1 N 0.26267(15) 0.24347(13) -0.42961(10) 0.0530(3) Uani 1 1 d . . . . .
C1 C 0.31752(16) 0.14766(12) 0.27825(11) 0.0426(3) Uani 1 1 d . . . . .
C2 C 0.49163(16) 0.17833(12) 0.37551(11) 0.0432(3) Uani 1 1 d . . . . .
H2 H 0.507087 0.199491 0.464058 0.052 Uiso 1 1 calc R U . . .
C3 C 0.64350(17) 0.17794(13) 0.34266(12) 0.0459(3) Uani 1 1 d . . . . .
C4 C 0.6192(2) 0.14277(14) 0.21170(13) 0.0537(3) Uani 1 1 d . . . . .
H4 H 0.71984 0.139682 0.188629 0.064 Uiso 1 1 calc R U . . .
C5 C 0.4449(2) 0.11248(15) 0.11625(12) 0.0561(3) Uani 1 1 d . . . . .
H5 H 0.428658 0.089534 0.027752 0.067 Uiso 1 1 calc R U . . .
C6 C 0.29367(19) 0.11492(14) 0.14702(12) 0.0513(3) Uani 1 1 d . . . . .
H6 H 0.176601 0.094816 0.080441 0.062 Uiso 1 1 calc R U . . .
C7 C 0.32975(19) 0.39322(16) -0.38645(14) 0.0562(3) Uani 1 1 d . . . . .
H7 H 0.377964 0.461775 -0.438943 0.067 Uiso 1 1 calc R U . . .
C8 C 0.33206(18) 0.45243(14) -0.26951(14) 0.0536(3) Uani 1 1 d . . . . .
H8 H 0.382797 0.558831 -0.24224 0.064 Uiso 1 1 calc R U . . .
C9 C 0.25783(16) 0.35176(13) -0.19239(12) 0.0452(3) Uani 1 1 d D . . . .
C10 C 0.18981(17) 0.19553(13) -0.23544(12) 0.0476(3) Uani 1 1 d . . . . .
H10 H 0.140536 0.124158 -0.185185 0.057 Uiso 1 1 calc R U . . .
C11 C 0.19642(18) 0.14800(14) -0.35338(12) 0.0501(3) Uani 1 1 d . . . . .
H11 H 0.151813 0.042577 -0.381626 0.06 Uiso 1 1 calc R U . . .
N2A N 0.2217(16) 0.3814(10) -0.0623(10) 0.0481(17) Uani 0.308(3) 1 d D U P A 1
N3A N 0.2605(9) 0.5062(7) -0.0135(7) 0.0532(13) Uani 0.308(3) 1 d D U P A 1
C12A C 0.2292(18) 0.5526(12) 0.1034(10) 0.0414(14) Uani 0.308(3) 1 d . U P A 1
C13A C 0.282(2) 0.7044(12) 0.1548(11) 0.0475(18) Uani 0.308(3) 1 d . U P A 1
H13A H 0.340552 0.785841 0.115382 0.057 Uiso 0.308(3) 1 calc R U P A 1
C14A C 0.245(2) 0.7285(10) 0.2678(12) 0.0431(15) Uani 0.308(3) 1 d . U P A 1
H14A H 0.281392 0.831436 0.300427 0.052 Uiso 0.308(3) 1 calc R U P A 1
N4A N 0.1721(19) 0.6384(11) 0.3302(11) 0.0485(17) Uani 0.308(3) 1 d . U P A 1
C15A C 0.1227(15) 0.5034(10) 0.2801(9) 0.0456(16) Uani 0.308(3) 1 d . U P A 1
H15A H 0.061545 0.427993 0.323344 0.055 Uiso 0.308(3) 1 calc R U P A 1
C16A C 0.1446(15) 0.4488(9) 0.1708(9) 0.0466(17) Uani 0.308(3) 1 d . U P A 1
H16A H 0.1023 0.343499 0.143954 0.056 Uiso 0.308(3) 1 calc R U P A 1
C12B C 0.2118(7) 0.5267(4) 0.1252(3) 0.0387(9) Uani 0.692(3) 1 d DG U P A 2
C13B C 0.2796(8) 0.6848(4) 0.1500(4) 0.0471(10) Uani 0.692(3) 1 d G U P A 2
H13B H 0.339115 0.744325 0.096444 0.057 Uiso 0.692(3) 1 calc R U P A 2
C14B C 0.2596(9) 0.7549(3) 0.2539(5) 0.0453(9) Uani 0.692(3) 1 d G U P A 2
H14B H 0.305444 0.861803 0.270602 0.054 Uiso 0.692(3) 1 calc R U P A 2
N4B N 0.1716(8) 0.6668(4) 0.3330(4) 0.0456(8) Uani 0.692(3) 1 d G U P A 2
C15B C 0.1038(6) 0.5087(4) 0.3083(3) 0.0461(8) Uani 0.692(3) 1 d G U P A 2
H15B H 0.044307 0.449177 0.361778 0.055 Uiso 0.692(3) 1 calc R U P A 2
C16B C 0.1239(6) 0.4386(3) 0.2044(3) 0.0430(8) Uani 0.692(3) 1 d G U P A 2
H16B H 0.077976 0.331696 0.18762 0.052 Uiso 0.692(3) 1 calc R U P A 2
C17 C 0.2326(5) 0.4600(4) 0.0168(3) 0.0419(7) Uani 0.674(3) 1 d D U P A 2
C18 C 0.2523(8) 0.4149(6) -0.0791(5) 0.0438(9) Uani 0.674(3) 1 d D U P A 2
N2B N 0.294(10) 0.480(10) -0.064(10) 0.048(4) Uani 0.018(2) 1 d D U P A 3
N3B N 0.154(9) 0.394(9) -0.036(8) 0.046(6) Uani 0.018(2) 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
-4 -1 0 0.0411
-3 5 4 0.0981
-1 -3 7 0.0767
1 3 -7 0.0786
2 -1 -7 0.0773
4 1 0 0.0599
2 -6 2 0.0625
0 -5 -2 0.0599
4 -1 -6 0.0847
3 -4 4 0.0491
-5 2 4 0.0882
1 -6 -1 0.0572
0 6 -2 0.0472
-2 6 -2 0.0453
1 -5 5 0.0477
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 117.41(11) . . ?
O1 C1 C2 121.80(10) . . ?
O1 C1 C6 118.27(11) . . ?
C2 C1 C6 119.93(11) . . ?
C1 C2 C3 120.35(11) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
O2 C3 C2 122.16(11) . . ?
O2 C3 C4 117.95(11) . . ?
C2 C3 C4 119.90(11) . . ?
C5 C4 C3 118.92(12) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.94(11) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C5 C6 C1 118.93(12) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
N1 C7 C8 123.56(12) . . ?
N1 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C7 C8 C9 118.62(12) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C18 C9 C8 117.0(2) . . ?
C18 C9 C10 124.6(2) . . ?
C8 C9 C10 118.38(11) . . ?
C8 C9 N2A 130.8(3) . . ?
C10 C9 N2A 110.7(3) . . ?
C8 C9 N2B 100(2) . . ?
C10 C9 N2B 142(2) . . ?
C11 C10 C9 118.47(12) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N1 C11 C10 123.53(11) . . ?
N1 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N3A N2A C9 121.2(9) . . ?
N2A N3A C12A 128.0(10) . . ?
C16A C12A C13A 114.4(6) . . ?
C16A C12A N3A 121.8(7) . . ?
C13A C12A N3A 123.8(8) . . ?
C14A C13A C12A 116.4(6) . . ?
C14A C13A H13A 121.8 . . ?
C12A C13A H13A 121.8 . . ?
N4A C14A C13A 130.3(6) . . ?
N4A C14A C15A 34.9(4) . . ?
C13A C14A C15A 95.4(5) . . ?
N4A C14A H14A 114.9 . . ?
C13A C14A H14A 114.9 . . ?
C15A C14A H14A 149.7 . . ?
C14A N4A C15A 111.7(6) . . ?
N4A C15A C16A 129.7(6) . . ?
N4A C15A C14A 33.4(3) . . ?
C16A C15A C14A 96.2(5) . . ?
N4A C15A H15A 115.2 . . ?
C16A C15A H15A 115.2 . . ?
C14A C15A H15A 148.6 . . ?
C12A C16A C15A 117.6(5) . . ?
C12A C16A H16A 121.2 . . ?
C15A C16A H16A 121.2 . . ?
C13B C12B C16B 120 . . ?
C13B C12B C17 118.0(2) . . ?
C16B C12B C17 122.0(2) . . ?
C12B C13B C14B 120 . . ?
C12B C13B H13B 120 . . ?
C14B C13B H13B 120 . . ?
N4B C14B C13B 120 . . ?
N4B C14B H14B 120 . . ?
C13B C14B H14B 120 . . ?
C15B N4B C14B 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 174.4(4) . . ?
C17 C18 C9 174.6(5) . . ?
N3B N2B C9 96(8) . . ?
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 1.3565(14) . ?
O1 H1 0.83 . ?
O2 C3 1.3558(15) . ?
O2 H2A 0.83 . ?
N1 C11 1.3334(17) . ?
N1 C7 1.3362(17) . ?
C1 C2 1.3876(16) . ?
C1 C6 1.3927(16) . ?
C2 C3 1.3918(16) . ?
C2 H2 0.94 . ?
C3 C4 1.3921(17) . ?
C4 C5 1.3809(19) . ?
C4 H4 0.94 . ?
C5 C6 1.3823(19) . ?
C5 H5 0.94 . ?
C6 H6 0.94 . ?
C7 C8 1.3739(19) . ?
C7 H7 0.94 . ?
C8 C9 1.3896(19) . ?
C8 H8 0.94 . ?
C9 C18 1.384(6) . ?
C9 C10 1.3927(16) . ?
C9 N2A 1.578(10) . ?
C9 N2B 1.71(11) . ?
C10 C11 1.3775(17) . ?
C10 H10 0.94 . ?
C11 H11 0.94 . ?
N2A N3A 1.181(12) . ?
N3A C12A 1.469(12) . ?
C12A C16A 1.355(9) . ?
C12A C13A 1.398(8) . ?
C13A C14A 1.396(8) . ?
C13A H13A 0.94 . ?
C14A N4A 1.206(9) . ?
C14A C15A 2.034(10) . ?
C14A H14A 0.94 . ?
N4A C15A 1.252(9) . ?
C15A C16A 1.380(9) . ?
C15A H15A 0.94 . ?
C16A H16A 0.94 . ?
C12B C13B 1.39 . ?
C12B C16B 1.39 . ?
C12B C17 1.418(4) . ?
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 1.203(7) . ?
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 0.83 1.92 2.7523(13) 175.2 1_556 yes
O2 H2A N4A 0.83 2.04 2.871(9) 174.4 2_666 yes
O2 H2A N4B 0.83 1.89 2.72(2) 175.7 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 -179.57(10) . . . . ?
C6 C1 C2 C3 0.57(17) . . . . ?
C1 C2 C3 O2 178.16(10) . . . . ?
C1 C2 C3 C4 -1.65(17) . . . . ?
O2 C3 C4 C5 -178.21(11) . . . . ?
C2 C3 C4 C5 1.60(18) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C4 C5 C6 C1 -0.55(19) . . . . ?
O1 C1 C6 C5 -179.34(11) . . . . ?
C2 C1 C6 C5 0.52(17) . . . . ?
C11 N1 C7 C8 -0.58(19) . . . . ?
N1 C7 C8 C9 -1.16(19) . . . . ?
C7 C8 C9 C18 -176.4(3) . . . . ?
C7 C8 C9 C10 1.93(18) . . . . ?
C7 C8 C9 N2A -173.4(6) . . . . ?
C7 C8 C9 N2B -180(3) . . . . ?
C18 C9 C10 C11 177.1(3) . . . . ?
C8 C9 C10 C11 -1.04(17) . . . . ?
N2A C9 C10 C11 175.2(5) . . . . ?
N2B C9 C10 C11 -178(4) . . . . ?
C7 N1 C11 C10 1.56(18) . . . . ?
C9 C10 C11 N1 -0.74(18) . . . . ?
C8 C9 N2A N3A -0.6(14) . . . . ?
C10 C9 N2A N3A -176.2(9) . . . . ?
C9 N2A N3A C12A 177.3(8) . . . . ?
N2A N3A C12A C16A -0.8(16) . . . . ?
N2A N3A C12A C13A 179.2(11) . . . . ?
C16A C12A C13A C14A 0.9(7) . . . . ?
N3A C12A C13A C14A -179.1(11) . . . . ?
C12A C13A C14A N4A 0.1(8) . . . . ?
C12A C13A C14A C15A -0.7(5) . . . . ?
C13A C14A N4A C15A -1.4(8) . . . . ?
C14A N4A C15A C16A 1.9(8) . . . . ?
C13A C12A C16A C15A -0.6(7) . . . . ?
N3A C12A C16A C15A 179.5(10) . . . . ?
N4A C15A C16A C12A -1.0(9) . . . . ?
C14A C15A C16A C12A 0.1(5) . . . . ?
C16B C12B C13B C14B 0 . . . . ?
C17 C12B C13B C14B 179.0(4) . . . . ?
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 -178.9(5) . . . . ?
C8 C9 N2B N3B 150(5) . . . . ?
C10 C9 N2B N3B -33(8) . . . . ?
