#------------------------------------------------------------------------------
#$Date: 2020-06-06 04:11:42 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558217.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_1558217
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            'C16.92 H14 N3.07 O2'
_chemical_formula_weight         292.33
_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             2019-11-11T13:45:01-00:00
_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                93.2084(19)
_cell_angle_beta                 107.177(2)
_cell_angle_gamma                113.972(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1172(2)
_cell_length_b                   9.7795(3)
_cell_length_c                   10.9256(2)
_cell_measurement_reflns_used    6624
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      75.236
_cell_measurement_theta_min      4.272
_cell_volume                     741.60(4)
_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      270(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      0.032297
_diffrn_orient_matrix_UB_12      -0.0671574
_diffrn_orient_matrix_UB_13      0.1242833
_diffrn_orient_matrix_UB_21      -0.1250316
_diffrn_orient_matrix_UB_22      -0.1626247
_diffrn_orient_matrix_UB_23      -0.0837231
_diffrn_orient_matrix_UB_31      0.1800978
_diffrn_orient_matrix_UB_32      -0.0048575
_diffrn_orient_matrix_UB_33      -0.0157707
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       10
_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            15831
_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         77.279
_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    0.72
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.464
_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    1.309
_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         0.17
_refine_diff_density_min         -0.132
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0034(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   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3029
_refine_ls_number_restraints     507
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0455
_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)+(0.0626P)²+0.1053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1336
_reflns_Friedel_coverage         0
_reflns_number_gt                2488
_reflns_number_total             3029
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02795b3.cif
_cod_data_source_block           A50_BA50_270
_cod_original_cell_volume        741.59(3)
_cod_database_code               1558217
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.964
_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 0.16787(15) 0.15070(13) 0.30971(11) 0.0644(3) Uani 1 1 d . . . . .
H1 H 0.199419 0.174855 0.389212 0.097 Uiso 1 1 calc R U . . .
O2 O 0.81695(17) 0.21434(16) 0.43383(12) 0.0755(4) Uani 1 1 d . . . . .
H2A H 0.822755 0.252712 0.504599 0.113 Uiso 1 1 calc R U . . .
N1 N 0.26151(19) 0.24531(17) -0.42531(13) 0.0643(4) Uani 1 1 d . . . . .
C1 C 0.3184(2) 0.14922(15) 0.28008(14) 0.0520(3) Uani 1 1 d . . . . .
C2 C 0.4920(2) 0.18105(15) 0.37629(14) 0.0524(3) Uani 1 1 d . . . . .
H2 H 0.50703 0.203341 0.463916 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6433(2) 0.17987(17) 0.34266(15) 0.0571(4) Uani 1 1 d . . . . .
C4 C 0.6194(3) 0.14311(19) 0.21209(17) 0.0662(4) Uani 1 1 d . . . . .
H4 H 0.719115 0.139716 0.188629 0.079 Uiso 1 1 calc R U . . .
C5 C 0.4462(3) 0.11177(19) 0.11785(16) 0.0692(4) Uani 1 1 d . . . . .
H5 H 0.430337 0.087847 0.03026 0.083 Uiso 1 1 calc R U . . .
C6 C 0.2951(3) 0.11483(18) 0.14957(15) 0.0634(4) Uani 1 1 d . . . . .
H6 H 0.17946 0.09411 0.08431 0.076 Uiso 1 1 calc R U . . .
C7 C 0.3278(2) 0.3945(2) -0.37985(19) 0.0706(5) Uani 1 1 d . . . . .
H7 H 0.376017 0.462617 -0.430749 0.085 Uiso 1 1 calc R U . . .
C8 C 0.3286(2) 0.45239(19) -0.26286(18) 0.0685(4) Uani 1 1 d . . . . .
H8 H 0.378233 0.557199 -0.234234 0.082 Uiso 1 1 calc R U . . .
C9 C 0.2535(2) 0.35082(18) -0.18784(15) 0.0567(4) Uani 1 1 d D . . . .
C10 C 0.1870(2) 0.19634(18) -0.23284(15) 0.0601(4) Uani 1 1 d . . . . .
H10 H 0.137838 0.125563 -0.184048 0.072 Uiso 1 1 calc R U . . .
C11 C 0.1948(2) 0.14970(19) -0.35043(16) 0.0619(4) Uani 1 1 d . . . . .
H11 H 0.151329 0.045782 -0.379634 0.074 Uiso 1 1 calc R U . . .
N2A N 0.2141(14) 0.3790(9) -0.0598(8) 0.0522(16) Uani 0.453(14) 1 d D U P A 1
N3A N 0.2649(8) 0.5123(8) -0.0159(8) 0.0551(15) Uani 0.453(14) 1 d D U P A 1
C12A C 0.2320(16) 0.5552(10) 0.1023(9) 0.0462(13) Uani 0.453(14) 1 d . U P A 1
C13A C 0.2804(18) 0.7056(10) 0.1498(10) 0.0575(17) Uani 0.453(14) 1 d . U P A 1
H13A H 0.334133 0.78316 0.107678 0.069 Uiso 0.453(14) 1 calc R U P A 1
C14A C 0.246(2) 0.7362(10) 0.2626(12) 0.061(2) Uani 0.453(14) 1 d . U P A 1
H14A H 0.280794 0.838024 0.294327 0.073 Uiso 0.453(14) 1 calc R U P A 1
N4A N 0.171(2) 0.6410(13) 0.3269(11) 0.0604(18) Uani 0.453(14) 1 d . U P A 1
C15A C 0.1253(17) 0.5021(11) 0.2784(10) 0.0579(17) Uani 0.453(14) 1 d . U P A 1
H15A H 0.069234 0.428588 0.322964 0.07 Uiso 0.453(14) 1 calc R U P A 1
C16A C 0.1488(14) 0.4497(8) 0.1697(9) 0.0538(16) Uani 0.453(14) 1 d . U P A 1
H16A H 0.109736 0.346119 0.142286 0.065 Uiso 0.453(14) 1 calc R U P A 1
C12B C 0.2103(13) 0.5216(8) 0.1227(7) 0.0499(15) Uani 0.547(14) 1 d DG U P A 2
C13B C 0.2809(14) 0.6796(8) 0.1485(8) 0.0603(18) Uani 0.547(14) 1 d G U P A 2
H13B H 0.33945 0.736914 0.095111 0.072 Uiso 0.547(14) 1 calc R U P A 2
C14B C 0.2640(18) 0.7519(7) 0.2542(10) 0.062(2) Uani 0.547(14) 1 d G U P A 2
H14B H 0.311211 0.857593 0.271427 0.074 Uiso 0.547(14) 1 calc R U P A 2
N4B N 0.1765(18) 0.6662(9) 0.3340(9) 0.0610(16) Uani 0.547(14) 1 d G U P A 2
C15B C 0.1059(13) 0.5081(9) 0.3082(8) 0.0583(15) Uani 0.547(14) 1 d G U P A 2
H15B H 0.047407 0.450804 0.361663 0.07 Uiso 0.547(14) 1 calc R U P A 2
C16B C 0.1229(12) 0.4358(7) 0.2026(8) 0.0578(15) Uani 0.547(14) 1 d G U P A 2
H16B H 0.075644 0.330122 0.185347 0.069 Uiso 0.547(14) 1 calc R U P A 2
C17 C 0.2317(12) 0.4608(15) 0.0172(7) 0.0529(19) Uani 0.46(2) 1 d D U P A 2
C18 C 0.2549(16) 0.4150(16) -0.0775(9) 0.055(2) Uani 0.46(2) 1 d D U P A 2
N2B N 0.271(5) 0.472(5) -0.074(3) 0.057(5) Uani 0.082(11) 1 d D U P A 3
N3B N 0.191(5) 0.400(5) -0.001(4) 0.060(6) Uani 0.082(11) 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 6 0.0871
-2 -1 7 0.1232
1 -3 6 0.0981
0 -5 -2 0.0393
5 -3 -3 0.116
0 5 2 0.0131
-5 2 2 0.1027
-3 1 7 0.1163
5 -3 0 0.1098
0 -5 4 0.0805
4 2 -1 0.0622
5 -5 -1 0.1116
-5 2 3 0.1092
-5 4 -1 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 117.25(14) . . ?
O1 C1 C6 118.25(14) . . ?
O1 C1 C2 121.82(13) . . ?
C6 C1 C2 119.93(14) . . ?
C1 C2 C3 120.36(13) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
O2 C3 C2 122.09(14) . . ?
O2 C3 C4 118.08(14) . . ?
C2 C3 C4 119.83(15) . . ?
C5 C4 C3 119.02(16) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.86(15) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.98(15) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
N1 C7 C8 123.69(16) . . ?
N1 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C7 C8 C9 118.27(15) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C18 C9 C10 126.6(6) . . ?
C18 C9 C8 114.8(6) . . ?
C10 C9 C8 118.62(15) . . ?
C10 C9 N2A 110.8(3) . . ?
C8 C9 N2A 130.4(3) . . ?
C10 C9 N2B 143.1(9) . . ?
C8 C9 N2B 98.1(9) . . ?
C11 C10 C9 118.71(15) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
N1 C11 C10 123.41(15) . . ?
N1 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N3A N2A C9 114.6(11) . . ?
N2A N3A C12A 120.5(11) . . ?
C16A C12A C13A 116.5(5) . . ?
C16A C12A N3A 122.3(6) . . ?
C13A C12A N3A 121.1(6) . . ?
C12A C13A C14A 117.3(6) . . ?
C12A C13A H13A 121.4 . . ?
C14A C13A H13A 121.4 . . ?
N4A C14A C13A 127.1(5) . . ?
N4A C14A H14A 116.5 . . ?
C13A C14A H14A 116.5 . . ?
C14A N4A C15A 113.8(5) . . ?
N4A C15A C16A 127.8(6) . . ?
N4A C15A H15A 116.1 . . ?
C16A C15A H15A 116.1 . . ?
C15A C16A C12A 117.5(5) . . ?
C15A C16A H16A 121.3 . . ?
C12A C16A H16A 121.3 . . ?
C17 C12B C13B 116.0(6) . . ?
C17 C12B C16B 124.0(6) . . ?
C13B C12B C16B 120 . . ?
C12B C13B C14B 120 . . ?
C12B C13B H13B 120 . . ?
C14B 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 176.4(18) . . ?
C17 C18 C9 171.6(14) . . ?
N3B N2B C9 108(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 1.3587(18) . ?
O1 H1 0.82 . ?
O2 C3 1.3561(19) . ?
O2 H2A 0.82 . ?
N1 C11 1.331(2) . ?
N1 C7 1.337(2) . ?
C1 C6 1.385(2) . ?
C1 C2 1.385(2) . ?
C2 C3 1.387(2) . ?
C2 H2 0.93 . ?
C3 C4 1.387(2) . ?
C4 C5 1.375(3) . ?
C4 H4 0.93 . ?
C5 C6 1.380(2) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 C8 1.366(3) . ?
C7 H7 0.93 . ?
C8 C9 1.387(2) . ?
C8 H8 0.93 . ?
C9 C18 1.322(9) . ?
C9 C10 1.383(2) . ?
C9 N2A 1.558(9) . ?
C9 N2B 1.60(5) . ?
C10 C11 1.367(2) . ?
C10 H10 0.93 . ?
C11 H11 0.93 . ?
N2A N3A 1.215(10) . ?
N3A C12A 1.466(10) . ?
C12A C16A 1.370(7) . ?
C12A C13A 1.383(7) . ?
C13A C14A 1.386(7) . ?
C13A H13A 0.93 . ?
C14A N4A 1.261(9) . ?
C14A H14A 0.93 . ?
N4A C15A 1.287(8) . ?
C15A C16A 1.361(8) . ?
C15A H15A 0.93 . ?
C16A H16A 0.93 . ?
C12B C17 1.356(8) . ?
C12B C13B 1.39 . ?
C12B C16B 1.39 . ?
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 1.199(12) . ?
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 0.82 1.95 2.7649(17) 174.3 1_556 yes
O2 H2A N4A^a 0.82 2.04 2.860(8) 175.4 2_666 yes
O2 H2A N4B^b 0.82 1.89 2.71(4) 177.2 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 -179.44(12) . . . . ?
C6 C1 C2 C3 0.5(2) . . . . ?
C1 C2 C3 O2 178.23(13) . . . . ?
C1 C2 C3 C4 -1.5(2) . . . . ?
O2 C3 C4 C5 -178.28(15) . . . . ?
C2 C3 C4 C5 1.5(2) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 -0.5(2) . . . . ?
O1 C1 C6 C5 -179.54(14) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
C11 N1 C7 C8 -0.7(2) . . . . ?
N1 C7 C8 C9 -1.2(3) . . . . ?
C7 C8 C9 C18 -178.4(5) . . . . ?
C7 C8 C9 C10 2.0(2) . . . . ?
C7 C8 C9 N2A -172.6(5) . . . . ?
C7 C8 C9 N2B -175.3(13) . . . . ?
C18 C9 C10 C11 179.4(6) . . . . ?
C8 C9 C10 C11 -1.1(2) . . . . ?
N2A C9 C10 C11 174.5(4) . . . . ?
N2B C9 C10 C11 174(2) . . . . ?
C7 N1 C11 C10 1.7(2) . . . . ?
C9 C10 C11 N1 -0.8(2) . . . . ?
C10 C9 N2A N3A -178.4(6) . . . . ?
C8 C9 N2A N3A -3.5(10) . . . . ?
C9 N2A N3A C12A 178.4(7) . . . . ?
N2A N3A C12A C16A 1.8(12) . . . . ?
N2A N3A C12A C13A -176.8(8) . . . . ?
C16A C12A C13A C14A 1.8(6) . . . . ?
N3A C12A C13A C14A -179.6(10) . . . . ?
C12A C13A C14A N4A -1.0(7) . . . . ?
C13A C14A N4A C15A -0.1(7) . . . . ?
C14A N4A C15A C16A 0.5(7) . . . . ?
N4A C15A C16A C12A 0.4(8) . . . . ?
C13A C12A C16A C15A -1.5(7) . . . . ?
N3A C12A C16A C15A 179.9(10) . . . . ?
C17 C12B C13B C14B 179.5(8) . . . . ?
C16B C12B C13B C14B 0 . . . . ?
C12B C13B C14B N4B 0 . . . . ?
C13B C14B N4B C15B 0 . . . . ?
C14B N4B C15B C16B 0 . . . . ?
N4B C15B C16B C12B 0 . . . . ?
C17 C12B C16B C15B -179.4(9) . . . . ?
C13B C12B C16B C15B 0 . . . . ?
C10 C9 N2B N3B -3(5) . . . . ?
C8 C9 N2B N3B 173(3) . . . . ?
