#------------------------------------------------------------------------------
#$Date: 2020-06-06 04:19:29 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558244.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_1558244
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         291.62
_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             2020-02-26T14:18:12-00:00
_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                92.3422(18)
_cell_angle_beta                 107.888(2)
_cell_angle_gamma                114.448(2)
_cell_formula_units_Z            2
_cell_length_a                   8.15991(18)
_cell_length_b                   9.7782(2)
_cell_length_c                   10.9363(3)
_cell_measurement_reflns_used    14716
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      76.322
_cell_measurement_theta_min      4.319
_cell_volume                     741.61(4)
_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      230(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.954
_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      -0.1811818
_diffrn_orient_matrix_UB_12      -0.1494171
_diffrn_orient_matrix_UB_13      -0.0766025
_diffrn_orient_matrix_UB_21      -0.128172
_diffrn_orient_matrix_UB_22      0.0727099
_diffrn_orient_matrix_UB_23      0.018439
_diffrn_orient_matrix_UB_31      -0.0032382
_diffrn_orient_matrix_UB_32      0.0592531
_diffrn_orient_matrix_UB_33      -0.1286802
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24585
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.422
_diffrn_reflns_theta_min         4.33
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.711
_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    1.306
_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         0.145
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.034
_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   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3016
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0402
_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)+(0.0614P)²+0.0746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0
_reflns_number_gt                2570
_reflns_number_total             3016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02795b2.cif
_cod_data_source_block           A25_BA75_230
_cod_original_cell_volume        741.61(3)
_cod_database_code               1558244
_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 0.16772(12) 0.14772(10) 0.30704(9) 0.0562(3) Uani 1 1 d . . . . .
H1 H 0.200916 0.173795 0.387392 0.084 Uiso 1 1 calc R U . . .
O2 O 0.81683(13) 0.21145(12) 0.43421(9) 0.0647(3) Uani 1 1 d . . . . .
H2A H 0.824731 0.252195 0.505234 0.097 Uiso 1 1 calc R U . . .
N1 N 0.26242(15) 0.24312(13) -0.42960(11) 0.0578(3) Uani 1 1 d . . . . .
C1 C 0.31808(17) 0.14744(12) 0.27825(11) 0.0467(3) Uani 1 1 d . . . . .
C2 C 0.49175(17) 0.17829(12) 0.37533(11) 0.0471(3) Uani 1 1 d . . . . .
H2 H 0.507228 0.199492 0.46388 0.057 Uiso 1 1 calc R U . . .
C3 C 0.64316(18) 0.17800(13) 0.34230(12) 0.0505(3) Uani 1 1 d . . . . .
C4 C 0.6190(2) 0.14282(15) 0.21162(13) 0.0585(3) Uani 1 1 d . . . . .
H4 H 0.719436 0.139782 0.188489 0.07 Uiso 1 1 calc R U . . .
C5 C 0.4452(2) 0.11244(15) 0.11636(13) 0.0615(4) Uani 1 1 d . . . . .
H5 H 0.42892 0.089495 0.027853 0.074 Uiso 1 1 calc R U . . .
C6 C 0.2945(2) 0.11477(14) 0.14733(12) 0.0563(3) Uani 1 1 d . . . . .
H6 H 0.177579 0.094559 0.080833 0.068 Uiso 1 1 calc R U . . .
C7 C 0.32954(19) 0.39281(16) -0.38640(14) 0.0607(3) Uani 1 1 d . . . . .
H7 H 0.377804 0.461219 -0.438852 0.073 Uiso 1 1 calc R U . . .
C8 C 0.33179(19) 0.45201(15) -0.26964(14) 0.0580(3) Uani 1 1 d . . . . .
H8 H 0.382476 0.558323 -0.24241 0.07 Uiso 1 1 calc R U . . .
C9 C 0.25789(16) 0.35199(14) -0.19263(12) 0.0492(3) Uani 1 1 d D . . . .
C10 C 0.18987(18) 0.19593(14) -0.23564(12) 0.0522(3) Uani 1 1 d . . . . .
H10 H 0.14052 0.124767 -0.185393 0.063 Uiso 1 1 calc R U . . .
C11 C 0.19650(18) 0.14827(15) -0.35317(13) 0.0551(3) Uani 1 1 d . . . . .
H11 H 0.152081 0.042907 -0.381214 0.066 Uiso 1 1 calc R U . . .
N2A N 0.2209(16) 0.3818(10) -0.0627(11) 0.0504(18) Uani 0.297(3) 1 d D U P A 1
N3A N 0.2603(10) 0.5064(7) -0.0137(7) 0.0568(14) Uani 0.297(3) 1 d D U P A 1
C12A C 0.2281(19) 0.5513(13) 0.1029(11) 0.0464(15) Uani 0.297(3) 1 d . U P A 1
C13A C 0.281(2) 0.7032(13) 0.1552(12) 0.0528(19) Uani 0.297(3) 1 d . U P A 1
H13A H 0.338157 0.784888 0.115952 0.063 Uiso 0.297(3) 1 calc R U P A 1
C14A C 0.243(2) 0.7264(10) 0.2674(12) 0.0483(16) Uani 0.297(3) 1 d . U P A 1
H14A H 0.280727 0.829226 0.300385 0.058 Uiso 0.297(3) 1 calc R U P A 1
N4A N 0.172(2) 0.6379(11) 0.3294(11) 0.0532(17) Uani 0.297(3) 1 d . U P A 1
C15A C 0.1227(15) 0.5043(10) 0.2790(10) 0.0491(17) Uani 0.297(3) 1 d . U P A 1
H15A H 0.060834 0.429017 0.321913 0.059 Uiso 0.297(3) 1 calc R U P A 1
C16A C 0.1444(16) 0.4492(10) 0.1699(9) 0.0520(18) Uani 0.297(3) 1 d . U P A 1
H16A H 0.102088 0.343903 0.143408 0.062 Uiso 0.297(3) 1 calc R U P A 1
C12B C 0.2121(7) 0.5269(4) 0.1249(3) 0.0432(9) Uani 0.703(3) 1 d DG U P A 2
C13B C 0.2797(8) 0.6848(4) 0.1501(4) 0.0519(10) Uani 0.703(3) 1 d G U P A 2
H13B H 0.338893 0.744506 0.096633 0.062 Uiso 0.703(3) 1 calc R U P A 2
C14B C 0.2597(9) 0.7544(3) 0.2543(5) 0.0501(9) Uani 0.703(3) 1 d G U P A 2
H14B H 0.305389 0.861241 0.271332 0.06 Uiso 0.703(3) 1 calc R U P A 2
N4B N 0.1721(8) 0.6661(4) 0.3333(4) 0.0501(8) Uani 0.703(3) 1 d G U P A 2
C15B C 0.1046(6) 0.5082(4) 0.3081(3) 0.0510(8) Uani 0.703(3) 1 d G U P A 2
H15B H 0.04538 0.448481 0.361515 0.061 Uiso 0.703(3) 1 calc R U P A 2
C16B C 0.1246(6) 0.4386(3) 0.2039(3) 0.0472(8) Uani 0.703(3) 1 d G U P A 2
H16B H 0.078883 0.331743 0.186816 0.057 Uiso 0.703(3) 1 calc R U P A 2
C17 C 0.2325(5) 0.4603(5) 0.0165(3) 0.0461(7) Uani 0.673(3) 1 d D U P A 2
C18 C 0.2523(8) 0.4143(6) -0.0793(5) 0.0486(10) Uani 0.673(3) 1 d D U P A 2
N2B N 0.294(7) 0.470(6) -0.067(6) 0.051(4) Uani 0.030(3) 1 d D U P A 3
N3B N 0.167(6) 0.394(6) -0.022(6) 0.051(5) Uani 0.030(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 117.27(11) . . ?
O1 C1 C2 121.83(11) . . ?
O1 C1 C6 118.26(11) . . ?
C2 C1 C6 119.91(12) . . ?
C1 C2 C3 120.31(11) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
O2 C3 C4 117.97(11) . . ?
O2 C3 C2 122.09(11) . . ?
C4 C3 C2 119.94(12) . . ?
C5 C4 C3 118.92(12) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.88(12) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.02(12) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
N1 C7 C8 123.54(13) . . ?
N1 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C7 C8 C9 118.70(12) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C18 C9 C8 117.3(2) . . ?
C18 C9 C10 124.3(2) . . ?
C8 C9 C10 118.33(12) . . ?
C8 C9 N2A 130.9(4) . . ?
C10 C9 N2A 110.7(3) . . ?
C8 C9 N2B 101.7(16) . . ?
C10 C9 N2B 139.8(17) . . ?
C11 C10 C9 118.50(12) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N1 C11 C10 123.62(12) . . ?
N1 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N3A N2A C9 121.2(10) . . ?
N2A N3A C12A 127.5(11) . . ?
C16A C12A C13A 113.7(6) . . ?
C16A C12A N3A 122.5(8) . . ?
C13A C12A N3A 123.7(9) . . ?
C14A C13A C12A 116.5(7) . . ?
C14A C13A H13A 121.8 . . ?
C12A C13A H13A 121.8 . . ?
N4A C14A C13A 130.8(7) . . ?
N4A C14A C15A 35.2(4) . . ?
C13A C14A C15A 95.6(5) . . ?
N4A C14A H14A 114.6 . . ?
C13A C14A H14A 114.6 . . ?
C15A C14A H14A 149.8 . . ?
C14A N4A C15A 111.2(6) . . ?
N4A C15A C16A 130.1(7) . . ?
N4A C15A C14A 33.6(3) . . ?
C16A C15A C14A 96.5(5) . . ?
N4A C15A H15A 115 . . ?
C16A C15A H15A 115 . . ?
C14A C15A H15A 148.5 . . ?
C12A C16A C15A 117.7(5) . . ?
C12A C16A H16A 121.2 . . ?
C15A C16A H16A 121.2 . . ?
C13B C12B C16B 120 . . ?
C13B C12B C17 118.2(3) . . ?
C16B C12B C17 121.8(3) . . ?
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 174.8(5) . . ?
C17 C18 C9 174.9(6) . . ?
N3B N2B C9 104(6) . . ?
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 1.3582(15) . ?
O1 H1 0.83 . ?
O2 C3 1.3564(15) . ?
O2 H2A 0.83 . ?
N1 C11 1.3323(18) . ?
N1 C7 1.3367(17) . ?
C1 C2 1.3864(17) . ?
C1 C6 1.3897(17) . ?
C2 C3 1.3906(17) . ?
C2 H2 0.94 . ?
C3 C4 1.3893(18) . ?
C4 C5 1.380(2) . ?
C4 H4 0.94 . ?
C5 C6 1.381(2) . ?
C5 H5 0.94 . ?
C6 H6 0.94 . ?
C7 C8 1.372(2) . ?
C7 H7 0.94 . ?
C8 C9 1.3859(19) . ?
C8 H8 0.94 . ?
C9 C18 1.381(6) . ?
C9 C10 1.3921(17) . ?
C9 N2A 1.581(11) . ?
C9 N2B 1.63(7) . ?
C10 C11 1.3736(17) . ?
C10 H10 0.94 . ?
C11 H11 0.94 . ?
N2A N3A 1.180(12) . ?
N3A C12A 1.464(12) . ?
C12A C16A 1.342(9) . ?
C12A C13A 1.403(9) . ?
C13A C14A 1.384(9) . ?
C13A H13A 0.94 . ?
C14A N4A 1.191(10) . ?
C14A C15A 2.007(11) . ?
C14A H14A 0.94 . ?
N4A C15A 1.241(9) . ?
C15A C16A 1.379(9) . ?
C15A H15A 0.94 . ?
C16A H16A 0.94 . ?
C12B C13B 1.39 . ?
C12B C16B 1.39 . ?
C12B C17 1.416(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 1.204(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 2.7530(14) 174.7 1_556 yes
O2 H2A N4A 0.83 2.05 2.881(9) 174.4 2_666 yes
O2 H2A N4B 0.83 1.9 2.73(2) 176.2 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 -179.59(10) . . . . ?
C6 C1 C2 C3 0.55(17) . . . . ?
C1 C2 C3 O2 178.27(11) . . . . ?
C1 C2 C3 C4 -1.65(18) . . . . ?
O2 C3 C4 C5 -178.29(12) . . . . ?
C2 C3 C4 C5 1.63(19) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C4 C5 C6 C1 -0.5(2) . . . . ?
O1 C1 C6 C5 -179.33(11) . . . . ?
C2 C1 C6 C5 0.53(18) . . . . ?
C11 N1 C7 C8 -0.67(19) . . . . ?
N1 C7 C8 C9 -1.1(2) . . . . ?
C7 C8 C9 C18 -176.5(3) . . . . ?
C7 C8 C9 C10 1.89(18) . . . . ?
C7 C8 C9 N2A -173.1(6) . . . . ?
C7 C8 C9 N2B 179(2) . . . . ?
C18 C9 C10 C11 177.3(3) . . . . ?
C8 C9 C10 C11 -0.97(18) . . . . ?
N2A C9 C10 C11 175.0(5) . . . . ?
N2B C9 C10 C11 -176(3) . . . . ?
C7 N1 C11 C10 1.69(19) . . . . ?
C9 C10 C11 N1 -0.87(19) . . . . ?
C8 C9 N2A N3A -1.2(14) . . . . ?
C10 C9 N2A N3A -176.5(9) . . . . ?
C9 N2A N3A C12A 177.5(9) . . . . ?
N2A N3A C12A C16A -0.4(17) . . . . ?
N2A N3A C12A C13A 179.7(11) . . . . ?
C16A C12A C13A C14A 1.3(7) . . . . ?
N3A C12A C13A C14A -178.8(12) . . . . ?
C12A C13A C14A N4A -0.3(9) . . . . ?
C12A C13A C14A C15A -1.1(5) . . . . ?
C13A C14A N4A C15A -1.5(9) . . . . ?
C14A N4A C15A C16A 2.4(9) . . . . ?
C13A C12A C16A C15A -0.6(8) . . . . ?
N3A C12A C16A C15A 179.5(11) . . . . ?
N4A C15A C16A C12A -1.4(10) . . . . ?
C14A C15A C16A C12A -0.1(6) . . . . ?
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 -179.0(5) . . . . ?
C8 C9 N2B N3B 154(4) . . . . ?
C10 C9 N2B N3B -31(6) . . . . ?
