#------------------------------------------------------------------------------
#$Date: 2020-06-06 04:19:29 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558243.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_1558243
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            'C17.31 H14 N2.69 O2'
_chemical_formula_weight         291.69
_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             2020-02-26T14:20:21-00:00
_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                92.5603(14)
_cell_angle_beta                 107.7674(16)
_cell_angle_gamma                114.3678(17)
_cell_formula_units_Z            2
_cell_length_a                   8.18740(15)
_cell_length_b                   9.79793(17)
_cell_length_c                   10.95147(18)
_cell_measurement_reflns_used    12877
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      75.254
_cell_measurement_theta_min      4.311
_cell_volume                     747.21(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      270(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 0.946
_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      -0.1809055
_diffrn_orient_matrix_UB_12      -0.1485695
_diffrn_orient_matrix_UB_13      -0.0770776
_diffrn_orient_matrix_UB_21      -0.1269377
_diffrn_orient_matrix_UB_22      0.0733903
_diffrn_orient_matrix_UB_23      0.0187727
_diffrn_orient_matrix_UB_31      -0.0021791
_diffrn_orient_matrix_UB_32      0.0594445
_diffrn_orient_matrix_UB_33      -0.1280808
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.946
_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            23782
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.316
_diffrn_reflns_theta_min         4.324
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.484
_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    1.296
_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         -0.149
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0054(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   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3010
_refine_ls_number_restraints     519
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0413
_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)+(0.0630P)²+0.0669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0
_reflns_number_gt                2464
_reflns_number_total             3010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02795b2.cif
_cod_data_source_block           A25_BA75_270
_cod_database_code               1558243
_shelx_estimated_absorpt_t_min   0.872
_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 0.16897(13) 0.14699(11) 0.30715(9) 0.0655(3) Uani 1 1 d . . . . .
H1 H 0.200864 0.171314 0.386539 0.098 Uiso 1 1 calc R U . . .
O2 O 0.81543(14) 0.21171(13) 0.43353(10) 0.0755(3) Uani 1 1 d . . . . .
H2A H 0.822367 0.250651 0.503933 0.113 Uiso 1 1 calc R U . . .
N1 N 0.26230(16) 0.24285(14) -0.42940(12) 0.0662(3) Uani 1 1 d . . . . .
C1 C 0.31904(18) 0.14697(13) 0.27840(12) 0.0541(3) Uani 1 1 d . . . . .
C2 C 0.49153(18) 0.17794(13) 0.37483(12) 0.0542(3) Uani 1 1 d . . . . .
H2 H 0.506589 0.198837 0.462331 0.065 Uiso 1 1 calc R U . . .
C3 C 0.64265(19) 0.17806(14) 0.34195(13) 0.0582(3) Uani 1 1 d . . . . .
C4 C 0.6184(2) 0.14305(16) 0.21154(14) 0.0681(4) Uani 1 1 d . . . . .
H4 H 0.717508 0.140231 0.188507 0.082 Uiso 1 1 calc R U . . .
C5 C 0.4460(2) 0.11258(17) 0.11681(14) 0.0716(4) Uani 1 1 d . . . . .
H5 H 0.43019 0.090032 0.029356 0.086 Uiso 1 1 calc R U . . .
C6 C 0.2957(2) 0.11448(15) 0.14769(13) 0.0655(4) Uani 1 1 d . . . . .
H6 H 0.180521 0.09433 0.082044 0.079 Uiso 1 1 calc R U . . .
C7 C 0.3292(2) 0.39178(17) -0.38607(15) 0.0695(4) Uani 1 1 d . . . . .
H7 H 0.377107 0.459033 -0.437825 0.083 Uiso 1 1 calc R U . . .
C8 C 0.3316(2) 0.45158(16) -0.26985(15) 0.0657(4) Uani 1 1 d . . . . .
H8 H 0.381771 0.556623 -0.242993 0.079 Uiso 1 1 calc R U . . .
C9 C 0.25765(17) 0.35220(15) -0.19306(13) 0.0558(3) Uani 1 1 d D . . . .
C10 C 0.19016(19) 0.19691(15) -0.23595(14) 0.0607(3) Uani 1 1 d . . . . .
H10 H 0.141623 0.126959 -0.186226 0.073 Uiso 1 1 calc R U . . .
C11 C 0.1965(2) 0.14860(16) -0.35337(14) 0.0640(4) Uani 1 1 d . . . . .
H11 H 0.152418 0.044486 -0.381158 0.077 Uiso 1 1 calc R U . . .
N2A N 0.223(2) 0.3832(13) -0.0655(13) 0.059(2) Uani 0.301(3) 1 d D U P A 1
N3A N 0.2586(12) 0.5040(9) -0.0110(9) 0.0654(16) Uani 0.301(3) 1 d D U P A 1
C12A C 0.229(2) 0.5535(13) 0.1055(11) 0.0522(16) Uani 0.301(3) 1 d . U P A 1
C13A C 0.279(2) 0.7026(13) 0.1572(12) 0.0604(19) Uani 0.301(3) 1 d . U P A 1
H13A H 0.334326 0.783445 0.118315 0.073 Uiso 0.301(3) 1 calc R U P A 1
C14A C 0.242(2) 0.7249(10) 0.2696(12) 0.0564(16) Uani 0.301(3) 1 d . U P A 1
H14A H 0.278049 0.826234 0.30259 0.068 Uiso 0.301(3) 1 calc R U P A 1
N4A N 0.173(2) 0.6365(12) 0.3309(11) 0.0623(19) Uani 0.301(3) 1 d . U P A 1
C15A C 0.1247(17) 0.5053(11) 0.2810(11) 0.0578(18) Uani 0.301(3) 1 d . U P A 1
H15A H 0.063514 0.43089 0.323119 0.069 Uiso 0.301(3) 1 calc R U P A 1
C16A C 0.1466(17) 0.4503(10) 0.1723(10) 0.0594(19) Uani 0.301(3) 1 d . U P A 1
H16A H 0.106312 0.346526 0.146007 0.071 Uiso 0.301(3) 1 calc R U P A 1
C12B C 0.2113(7) 0.5251(4) 0.1243(4) 0.0501(10) Uani 0.699(3) 1 d DG U P A 2
C13B C 0.2792(8) 0.6828(4) 0.1493(4) 0.0599(10) Uani 0.699(3) 1 d G U P A 2
H13B H 0.337319 0.741189 0.096261 0.072 Uiso 0.699(3) 1 calc R U P A 2
C14B C 0.2601(8) 0.7533(3) 0.2536(5) 0.0585(10) Uani 0.699(3) 1 d G U P A 2
H14B H 0.305471 0.858789 0.270274 0.07 Uiso 0.699(3) 1 calc R U P A 2
N4B N 0.1732(8) 0.6660(4) 0.3328(4) 0.0581(9) Uani 0.699(3) 1 d G U P A 2
C15B C 0.1053(7) 0.5083(4) 0.3078(4) 0.0592(9) Uani 0.699(3) 1 d G U P A 2
H15B H 0.047144 0.449967 0.360863 0.071 Uiso 0.699(3) 1 calc R U P A 2
C16B C 0.1244(6) 0.4379(3) 0.2036(4) 0.0550(9) Uani 0.699(3) 1 d G U P A 2
H16B H 0.07899 0.332364 0.18685 0.066 Uiso 0.699(3) 1 calc R U P A 2
C17 C 0.2316(7) 0.4586(6) 0.0164(4) 0.0539(8) Uani 0.656(3) 1 d D U P A 2
C18 C 0.2529(11) 0.4158(7) -0.0794(7) 0.0568(12) Uani 0.656(3) 1 d D U P A 2
N2B N 0.286(5) 0.481(5) -0.067(5) 0.061(4) Uani 0.043(3) 1 d D U P A 3
N3B N 0.174(5) 0.386(5) -0.021(5) 0.063(5) Uani 0.043(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 117.23(12) . . ?
O1 C1 C2 121.94(11) . . ?
O1 C1 C6 118.19(12) . . ?
C2 C1 C6 119.87(13) . . ?
C1 C2 C3 120.45(12) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
O2 C3 C4 118.09(12) . . ?
O2 C3 C2 122.18(12) . . ?
C4 C3 C2 119.73(13) . . ?
C5 C4 C3 119.06(13) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.92(13) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C5 C6 C1 118.94(14) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
N1 C7 C8 123.81(14) . . ?
N1 C7 H7 118.1 . . ?
C8 C7 H7 118.1 . . ?
C7 C8 C9 118.54(13) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C18 117.1(3) . . ?
C8 C9 C10 118.28(12) . . ?
C18 C9 C10 124.6(3) . . ?
C8 C9 N2A 130.5(5) . . ?
C10 C9 N2A 111.1(5) . . ?
C8 C9 N2B 99.9(11) . . ?
C10 C9 N2B 141.8(11) . . ?
C11 C10 C9 118.64(13) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N1 C11 C10 123.46(13) . . ?
N1 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N3A N2A C9 125.5(14) . . ?
N2A N3A C12A 132.9(14) . . ?
C16A C12A C13A 114.0(6) . . ?
C16A C12A N3A 120.4(9) . . ?
C13A C12A N3A 125.6(9) . . ?
C14A C13A C12A 116.4(7) . . ?
C14A C13A H13A 121.8 . . ?
C12A C13A H13A 121.8 . . ?
N4A C14A C13A 130.7(7) . . ?
N4A C14A C15A 34.8(4) . . ?
C13A C14A C15A 95.9(5) . . ?
N4A C14A H14A 114.6 . . ?
C13A C14A H14A 114.6 . . ?
C15A C14A H14A 149.4 . . ?
C14A N4A C15A 111.6(7) . . ?
N4A C15A C16A 130.2(7) . . ?
N4A C15A C14A 33.6(3) . . ?
C16A C15A C14A 96.6(5) . . ?
N4A C15A H15A 114.9 . . ?
C16A C15A H15A 114.9 . . ?
C14A C15A H15A 148.5 . . ?
C12A C16A C15A 117.1(6) . . ?
C12A C16A H16A 121.5 . . ?
C15A C16A H16A 121.5 . . ?
C13B C12B C16B 120 . . ?
C13B C12B C17 118.0(3) . . ?
C16B C12B C17 122.0(3) . . ?
C14B C13B C12B 120 . . ?
C14B C13B H13B 120 . . ?
C12B C13B H13B 120 . . ?
C13B C14B N4B 120 . . ?
C13B C14B H14B 120 . . ?
N4B C14B H14B 120 . . ?
C15B N4B C14B 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 173.4(6) . . ?
C17 C18 C9 173.5(7) . . ?
N3B N2B C9 97(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 1.3583(15) . ?
O1 H1 0.82 . ?
O2 C3 1.3548(17) . ?
O2 H2A 0.82 . ?
N1 C11 1.3299(19) . ?
N1 C7 1.3320(19) . ?
C1 C2 1.3818(18) . ?
C1 C6 1.3889(18) . ?
C2 C3 1.3897(18) . ?
C2 H2 0.93 . ?
C3 C4 1.3872(19) . ?
C4 C5 1.375(2) . ?
C4 H4 0.93 . ?
C5 C6 1.379(2) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 C8 1.368(2) . ?
C7 H7 0.93 . ?
C8 C9 1.385(2) . ?
C8 H8 0.93 . ?
C9 C18 1.386(7) . ?
C9 C10 1.3875(18) . ?
C9 N2A 1.548(14) . ?
C9 N2B 1.72(6) . ?
C10 C11 1.3736(19) . ?
C10 H10 0.93 . ?
C11 H11 0.93 . ?
N2A N3A 1.179(14) . ?
N3A C12A 1.467(14) . ?
C12A C16A 1.348(10) . ?
C12A C13A 1.383(9) . ?
C13A C14A 1.382(10) . ?
C13A H13A 0.93 . ?
C14A N4A 1.185(10) . ?
C14A C15A 1.990(11) . ?
C14A H14A 0.93 . ?
N4A C15A 1.222(10) . ?
C15A C16A 1.376(10) . ?
C15A H15A 0.93 . ?
C16A H16A 0.93 . ?
C12B C13B 1.39 . ?
C12B C16B 1.39 . ?
C12B C17 1.410(5) . ?
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 1.200(8) . ?
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 0.82 1.94 2.7587(15) 173.8 1_556 yes
O2 H2A N4A 0.82 2.06 2.875(9) 173.5 2_666 yes
O2 H2A N4B 0.82 1.92 2.73(2) 177.3 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 -179.53(11) . . . . ?
C6 C1 C2 C3 0.53(19) . . . . ?
C1 C2 C3 O2 178.27(11) . . . . ?
C1 C2 C3 C4 -1.64(19) . . . . ?
O2 C3 C4 C5 -178.26(13) . . . . ?
C2 C3 C4 C5 1.7(2) . . . . ?
C3 C4 C5 C6 -0.6(2) . . . . ?
C4 C5 C6 C1 -0.5(2) . . . . ?
O1 C1 C6 C5 -179.40(12) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
C11 N1 C7 C8 -0.8(2) . . . . ?
N1 C7 C8 C9 -1.1(2) . . . . ?
C7 C8 C9 C18 -176.7(4) . . . . ?
C7 C8 C9 C10 2.0(2) . . . . ?
C7 C8 C9 N2A -173.5(8) . . . . ?
C7 C8 C9 N2B -177.8(15) . . . . ?
C8 C9 C10 C11 -1.15(19) . . . . ?
C18 C9 C10 C11 177.4(4) . . . . ?
N2A C9 C10 C11 175.2(6) . . . . ?
N2B C9 C10 C11 178(2) . . . . ?
C7 N1 C11 C10 1.7(2) . . . . ?
C9 C10 C11 N1 -0.7(2) . . . . ?
C8 C9 N2A N3A -1(2) . . . . ?
C10 C9 N2A N3A -176.5(13) . . . . ?
C9 N2A N3A C12A 177.1(11) . . . . ?
N2A N3A C12A C16A 0(2) . . . . ?
N2A N3A C12A C13A -179.6(14) . . . . ?
C16A C12A C13A C14A 1.5(8) . . . . ?
N3A C12A C13A C14A -178.7(13) . . . . ?
C12A C13A C14A N4A -0.4(10) . . . . ?
C12A C13A C14A C15A -1.4(6) . . . . ?
C13A C14A N4A C15A -1.7(10) . . . . ?
C14A N4A C15A C16A 3.0(10) . . . . ?
C13A C12A C16A C15A -0.5(8) . . . . ?
N3A C12A C16A C15A 179.6(12) . . . . ?
N4A C15A C16A C12A -2.0(10) . . . . ?
C14A C15A C16A C12A -0.3(6) . . . . ?
C16B C12B C13B C14B 0 . . . . ?
C17 C12B C13B C14B 179.2(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 163(3) . . . . ?
C10 C9 N2B N3B -16(5) . . . . ?
