#------------------------------------------------------------------------------
#$Date: 2020-06-06 04:19:29 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558242.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_1558242
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            'C17.34 H14 N2.66 O2'
_chemical_formula_weight         291.64
_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             2020-02-26T14:19:43-00:00
_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                92.4657(13)
_cell_angle_beta                 107.8278(15)
_cell_angle_gamma                114.4086(16)
_cell_formula_units_Z            2
_cell_length_a                   8.17264(14)
_cell_length_b                   9.78791(16)
_cell_length_c                   10.94559(17)
_cell_measurement_reflns_used    14025
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      76.968
_cell_measurement_theta_min      4.316
_cell_volume                     744.37(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      250(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.942
_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      -0.1808945
_diffrn_orient_matrix_UB_12      -0.1491905
_diffrn_orient_matrix_UB_13      -0.0767313
_diffrn_orient_matrix_UB_21      -0.1278282
_diffrn_orient_matrix_UB_22      0.0727983
_diffrn_orient_matrix_UB_23      0.018582
_diffrn_orient_matrix_UB_31      -0.003006
_diffrn_orient_matrix_UB_32      0.0592056
_diffrn_orient_matrix_UB_33      -0.1284327
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.942
_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            23815
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.156
_diffrn_reflns_theta_min         4.326
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.575
_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    1.301
_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         0.143
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0048(10)
_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   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2977
_refine_ls_number_restraints     519
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.0401
_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)+(0.0623P)²+0.0679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0
_reflns_number_gt                2485
_reflns_number_total             2977
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02795b2.cif
_cod_data_source_block           A25_BA75_250
_cod_original_cell_volume        744.37(2)
_cod_database_code               1558242
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.931
_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 0.16839(12) 0.14739(11) 0.30714(9) 0.0604(3) Uani 1 1 d . . . . .
H1 H 0.201296 0.173074 0.387462 0.091 Uiso 1 1 calc R U . . .
O2 O 0.81609(14) 0.21160(12) 0.43387(10) 0.0697(3) Uani 1 1 d . . . . .
H2A H 0.823549 0.251891 0.50493 0.105 Uiso 1 1 calc R U . . .
N1 N 0.26243(15) 0.24291(13) -0.42944(11) 0.0614(3) Uani 1 1 d . . . . .
C1 C 0.31837(18) 0.14710(12) 0.27839(12) 0.0499(3) Uani 1 1 d . . . . .
C2 C 0.49169(17) 0.17811(13) 0.37518(12) 0.0501(3) Uani 1 1 d . . . . .
H2 H 0.507148 0.199355 0.463685 0.06 Uiso 1 1 calc R U . . .
C3 C 0.64301(18) 0.17799(14) 0.34210(13) 0.0542(3) Uani 1 1 d . . . . .
C4 C 0.6188(2) 0.14297(15) 0.21153(14) 0.0628(4) Uani 1 1 d . . . . .
H4 H 0.719071 0.140099 0.188241 0.075 Uiso 1 1 calc R U . . .
C5 C 0.4453(2) 0.11248(16) 0.11663(13) 0.0662(4) Uani 1 1 d . . . . .
H5 H 0.429097 0.089462 0.02817 0.079 Uiso 1 1 calc R U . . .
C6 C 0.2950(2) 0.11470(15) 0.14744(13) 0.0604(3) Uani 1 1 d . . . . .
H6 H 0.178422 0.094633 0.080997 0.072 Uiso 1 1 calc R U . . .
C7 C 0.3293(2) 0.39231(17) -0.38637(15) 0.0645(4) Uani 1 1 d . . . . .
H7 H 0.377218 0.460444 -0.438874 0.077 Uiso 1 1 calc R U . . .
C8 C 0.33176(19) 0.45181(15) -0.26970(15) 0.0616(3) Uani 1 1 d . . . . .
H8 H 0.382608 0.558076 -0.242465 0.074 Uiso 1 1 calc R U . . .
C9 C 0.25783(17) 0.35219(14) -0.19275(12) 0.0524(3) Uani 1 1 d D . . . .
C10 C 0.18984(18) 0.19628(14) -0.23570(13) 0.0558(3) Uani 1 1 d . . . . .
H10 H 0.140587 0.125366 -0.185466 0.067 Uiso 1 1 calc R U . . .
C11 C 0.19634(19) 0.14828(15) -0.35331(13) 0.0591(3) Uani 1 1 d . . . . .
H11 H 0.151716 0.042971 -0.381468 0.071 Uiso 1 1 calc R U . . .
N2A N 0.2212(17) 0.3819(11) -0.0636(12) 0.0537(19) Uani 0.298(3) 1 d D U P A 1
N3A N 0.2598(10) 0.5053(8) -0.0135(8) 0.0606(15) Uani 0.298(3) 1 d D U P A 1
C12A C 0.229(2) 0.5538(13) 0.1044(11) 0.0479(15) Uani 0.298(3) 1 d . U P A 1
C13A C 0.280(2) 0.7045(13) 0.1561(12) 0.0565(18) Uani 0.298(3) 1 d . U P A 1
H13A H 0.336236 0.786338 0.116837 0.068 Uiso 0.298(3) 1 calc R U P A 1
C14A C 0.242(2) 0.7264(10) 0.2690(12) 0.0525(16) Uani 0.298(3) 1 d . U P A 1
H14A H 0.279397 0.82899 0.302636 0.063 Uiso 0.298(3) 1 calc R U P A 1
N4A N 0.171(2) 0.6381(12) 0.3300(11) 0.0586(19) Uani 0.298(3) 1 d . U P A 1
C15A C 0.1224(16) 0.5056(11) 0.2798(10) 0.0545(17) Uani 0.298(3) 1 d . U P A 1
H15A H 0.059658 0.430112 0.322005 0.065 Uiso 0.298(3) 1 calc R U P A 1
C16A C 0.1457(16) 0.4514(10) 0.1708(9) 0.0545(19) Uani 0.298(3) 1 d . U P A 1
H16A H 0.104335 0.346309 0.144067 0.065 Uiso 0.298(3) 1 calc R U P A 1
C12B C 0.2117(7) 0.5255(4) 0.1245(4) 0.0460(10) Uani 0.702(3) 1 d DG U P A 2
C13B C 0.2796(8) 0.6833(4) 0.1497(4) 0.0546(10) Uani 0.702(3) 1 d G U P A 2
H13B H 0.338587 0.742629 0.096121 0.066 Uiso 0.702(3) 1 calc R U P A 2
C14B C 0.2604(8) 0.7535(3) 0.2540(5) 0.0537(9) Uani 0.702(3) 1 d G U P A 2
H14B H 0.306289 0.860223 0.270988 0.064 Uiso 0.702(3) 1 calc R U P A 2
N4B N 0.1732(8) 0.6658(4) 0.3332(4) 0.0538(8) Uani 0.702(3) 1 d G U P A 2
C15B C 0.1053(7) 0.5079(4) 0.3080(3) 0.0545(8) Uani 0.702(3) 1 d G U P A 2
H15B H 0.046332 0.448618 0.361563 0.065 Uiso 0.702(3) 1 calc R U P A 2
C16B C 0.1246(6) 0.4378(3) 0.2037(3) 0.0505(8) Uani 0.702(3) 1 d G U P A 2
H16B H 0.078629 0.331021 0.186696 0.061 Uiso 0.702(3) 1 calc R U P A 2
C17 C 0.2322(6) 0.4598(5) 0.0166(3) 0.0490(7) Uani 0.668(3) 1 d D U P A 2
C18 C 0.2531(9) 0.4152(7) -0.0793(6) 0.0519(11) Uani 0.668(3) 1 d D U P A 2
N2B N 0.288(7) 0.476(6) -0.071(6) 0.056(4) Uani 0.034(3) 1 d D U P A 3
N3B N 0.171(6) 0.390(6) -0.024(5) 0.057(5) Uani 0.034(3) 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 117.34(12) . . ?
O1 C1 C2 121.90(11) . . ?
O1 C1 C6 118.24(12) . . ?
C2 C1 C6 119.87(12) . . ?
C1 C2 C3 120.35(12) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
O2 C3 C4 118.11(12) . . ?
O2 C3 C2 122.02(11) . . ?
C4 C3 C2 119.87(12) . . ?
C5 C4 C3 118.91(13) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 122.02(12) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C5 C6 C1 118.96(13) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
N1 C7 C8 123.58(13) . . ?
N1 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C7 C8 C9 118.69(12) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C18 C9 C8 117.2(2) . . ?
C18 C9 C10 124.4(2) . . ?
C8 C9 C10 118.32(12) . . ?
C8 C9 N2A 131.0(4) . . ?
C10 C9 N2A 110.6(4) . . ?
C8 C9 N2B 99.9(14) . . ?
C10 C9 N2B 141.8(14) . . ?
C11 C10 C9 118.49(12) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N1 C11 C10 123.54(12) . . ?
N1 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N3A N2A C9 121.9(11) . . ?
N2A N3A C12A 129.3(12) . . ?
C16A C12A C13A 113.9(6) . . ?
C16A C12A N3A 121.2(8) . . ?
C13A C12A N3A 124.9(9) . . ?
C14A C13A C12A 116.0(7) . . ?
C14A C13A H13A 122 . . ?
C12A C13A H13A 122 . . ?
N4A C14A C13A 131.1(7) . . ?
N4A C14A C15A 35.1(4) . . ?
C13A C14A C15A 96.0(5) . . ?
N4A C14A H14A 114.5 . . ?
C13A C14A H14A 114.5 . . ?
C15A C14A H14A 149.5 . . ?
C14A N4A C15A 111.5(6) . . ?
N4A C15A C16A 129.7(7) . . ?
N4A C15A C14A 33.5(3) . . ?
C16A C15A C14A 96.3(5) . . ?
N4A C15A H15A 115.1 . . ?
C16A C15A H15A 115.1 . . ?
C14A C15A H15A 148.5 . . ?
C12A C16A C15A 117.7(6) . . ?
C12A C16A H16A 121.1 . . ?
C15A C16A H16A 121.1 . . ?
C13B C12B C16B 120 . . ?
C13B C12B C17 117.8(3) . . ?
C16B C12B C17 122.2(3) . . ?
C12B C13B C14B 120 . . ?
C12B C13B H13B 120 . . ?
C14B 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 174.4(5) . . ?
C17 C18 C9 174.1(6) . . ?
N3B N2B C9 100(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
O1 C1 1.3566(15) . ?
O1 H1 0.83 . ?
O2 C3 1.3546(16) . ?
O2 H2A 0.83 . ?
N1 C11 1.3313(18) . ?
N1 C7 1.3348(18) . ?
C1 C2 1.3853(17) . ?
C1 C6 1.3908(18) . ?
C2 C3 1.3914(17) . ?
C2 H2 0.94 . ?
C3 C4 1.3884(18) . ?
C4 C5 1.378(2) . ?
C4 H4 0.94 . ?
C5 C6 1.378(2) . ?
C5 H5 0.94 . ?
C6 H6 0.94 . ?
C7 C8 1.371(2) . ?
C7 H7 0.94 . ?
C8 C9 1.386(2) . ?
C8 H8 0.94 . ?
C9 C18 1.381(6) . ?
C9 C10 1.3914(17) . ?
C9 N2A 1.571(12) . ?
C9 N2B 1.65(7) . ?
C10 C11 1.3751(18) . ?
C10 H10 0.94 . ?
C11 H11 0.94 . ?
N2A N3A 1.176(13) . ?
N3A C12A 1.482(13) . ?
C12A C16A 1.342(10) . ?
C12A C13A 1.395(9) . ?
C13A C14A 1.391(10) . ?
C13A H13A 0.94 . ?
C14A N4A 1.184(10) . ?
C14A C15A 1.997(11) . ?
C14A H14A 0.94 . ?
N4A C15A 1.232(9) . ?
C15A C16A 1.382(10) . ?
C15A H15A 0.94 . ?
C16A H16A 0.94 . ?
C12B C13B 1.39 . ?
C12B C16B 1.39 . ?
C12B C17 1.408(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 1.205(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 1.93 2.7561(14) 174.5 1_556 yes
O2 H2A N4A 0.83 2.04 2.871(9) 174.5 2_666 yes
O2 H2A N4B 0.83 1.9 2.73(2) 176.6 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 -179.50(10) . . . . ?
C6 C1 C2 C3 0.41(18) . . . . ?
C1 C2 C3 O2 178.28(11) . . . . ?
C1 C2 C3 C4 -1.57(18) . . . . ?
O2 C3 C4 C5 -178.28(12) . . . . ?
C2 C3 C4 C5 1.57(19) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
O1 C1 C6 C5 -179.37(11) . . . . ?
C2 C1 C6 C5 0.72(19) . . . . ?
C11 N1 C7 C8 -0.5(2) . . . . ?
N1 C7 C8 C9 -1.3(2) . . . . ?
C7 C8 C9 C18 -176.6(4) . . . . ?
C7 C8 C9 C10 1.98(19) . . . . ?
C7 C8 C9 N2A -173.1(6) . . . . ?
C7 C8 C9 N2B -178.6(19) . . . . ?
C18 C9 C10 C11 177.5(4) . . . . ?
C8 C9 C10 C11 -1.03(18) . . . . ?
N2A C9 C10 C11 175.0(5) . . . . ?
N2B C9 C10 C11 180(3) . . . . ?
C7 N1 C11 C10 1.50(19) . . . . ?
C9 C10 C11 N1 -0.8(2) . . . . ?
C8 C9 N2A N3A -1.2(16) . . . . ?
C10 C9 N2A N3A -176.6(10) . . . . ?
C9 N2A N3A C12A 177.6(9) . . . . ?
N2A N3A C12A C16A -0.5(18) . . . . ?
N2A N3A C12A C13A -179.7(12) . . . . ?
C16A C12A C13A C14A 1.9(8) . . . . ?
N3A C12A C13A C14A -178.9(12) . . . . ?
C12A C13A C14A N4A -0.9(10) . . . . ?
C12A C13A C14A C15A -1.7(6) . . . . ?
C13A C14A N4A C15A -1.4(9) . . . . ?
C14A N4A C15A C16A 2.9(9) . . . . ?
C13A C12A C16A C15A -0.7(8) . . . . ?
N3A C12A C16A C15A 180.0(11) . . . . ?
N4A C15A C16A C12A -1.9(10) . . . . ?
C14A C15A C16A C12A -0.3(6) . . . . ?
C16B C12B C13B C14B 0 . . . . ?
C17 C12B C13B C14B 179.1(5) . . . . ?
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 -179.1(5) . . . . ?
C8 C9 N2B N3B 160(4) . . . . ?
C10 C9 N2B N3B -21(6) . . . . ?
