#------------------------------------------------------------------------------
#$Date: 2020-06-06 04:19:29 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558248.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_1558248
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         291.6
_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             2020-02-26T14:11:53-00:00
_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                92.167(2)
_cell_angle_beta                 107.990(2)
_cell_angle_gamma                114.537(2)
_cell_formula_units_Z            2
_cell_length_a                   8.13293(19)
_cell_length_b                   9.7619(2)
_cell_length_c                   10.9275(3)
_cell_measurement_reflns_used    15946
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      75.822
_cell_measurement_theta_min      4.323
_cell_volume                     736.68(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      190(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 0.949
_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      -0.1817484
_diffrn_orient_matrix_UB_12      -0.1496038
_diffrn_orient_matrix_UB_13      -0.0772361
_diffrn_orient_matrix_UB_21      -0.1290572
_diffrn_orient_matrix_UB_22      0.0725782
_diffrn_orient_matrix_UB_23      0.0176603
_diffrn_orient_matrix_UB_31      -0.0020375
_diffrn_orient_matrix_UB_32      0.0599772
_diffrn_orient_matrix_UB_33      -0.1285853
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.949
_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            23395
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.324
_diffrn_reflns_theta_min         4.334
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.483
_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    1.315
_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         0.147
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0046(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   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2980
_refine_ls_number_restraints     507
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0577P)²+0.0874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0
_reflns_number_gt                2626
_reflns_number_total             2980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02795b2.cif
_cod_data_source_block           A25_BA75_190
_cod_original_cell_volume        736.68(3)
_cod_database_code               1558248
_shelx_estimated_absorpt_t_min   0.87
_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 0.16650(11) 0.14843(10) 0.30695(8) 0.0475(2) Uani 1 1 d . . . . .
H1 H 0.200006 0.17404 0.388393 0.071 Uiso 1 1 calc R U . . .
O2 O 0.81807(12) 0.21111(11) 0.43496(9) 0.0540(3) Uani 1 1 d . . . . .
H2A H 0.826473 0.252912 0.506716 0.081 Uiso 1 1 calc R U . . .
N1 N 0.26268(14) 0.24379(12) -0.42975(10) 0.0496(3) Uani 1 1 d . . . . .
C1 C 0.31728(16) 0.14796(12) 0.27828(11) 0.0398(3) Uani 1 1 d . . . . .
C2 C 0.49162(16) 0.17847(12) 0.37580(11) 0.0402(3) Uani 1 1 d . . . . .
H2 H 0.507284 0.199814 0.465336 0.048 Uiso 1 1 calc R U . . .
C3 C 0.64379(17) 0.17791(12) 0.34279(11) 0.0428(3) Uani 1 1 d . . . . .
C4 C 0.61911(19) 0.14258(14) 0.21169(12) 0.0496(3) Uani 1 1 d . . . . .
H4 H 0.720851 0.139284 0.188361 0.06 Uiso 1 1 calc R U . . .
C5 C 0.4446(2) 0.11243(14) 0.11613(12) 0.0520(3) Uani 1 1 d . . . . .
H5 H 0.427966 0.089104 0.02663 0.062 Uiso 1 1 calc R U . . .
C6 C 0.29329(18) 0.11522(13) 0.14704(12) 0.0478(3) Uani 1 1 d . . . . .
H6 H 0.174785 0.095095 0.079721 0.057 Uiso 1 1 calc R U . . .
C7 C 0.33000(18) 0.39367(15) -0.38638(13) 0.0522(3) Uani 1 1 d . . . . .
H7 H 0.379064 0.463254 -0.439316 0.063 Uiso 1 1 calc R U . . .
C8 C 0.33208(18) 0.45261(14) -0.26928(13) 0.0503(3) Uani 1 1 d . . . . .
H8 H 0.383195 0.560183 -0.241701 0.06 Uiso 1 1 calc R U . . .
C9 C 0.25792(16) 0.35159(13) -0.19221(11) 0.0424(3) Uani 1 1 d D . . . .
C10 C 0.18981(17) 0.19523(13) -0.23518(12) 0.0439(3) Uani 1 1 d . . . . .
H10 H 0.139956 0.122923 -0.184327 0.053 Uiso 1 1 calc R U . . .
C11 C 0.19649(17) 0.14788(14) -0.35330(12) 0.0463(3) Uani 1 1 d . . . . .
H11 H 0.151574 0.041303 -0.381814 0.056 Uiso 1 1 calc R U . . .
N2A N 0.2199(15) 0.3819(9) -0.0612(10) 0.0456(17) Uani 0.311(3) 1 d D U P A 1
N3A N 0.2616(8) 0.5069(6) -0.0146(6) 0.0505(12) Uani 0.311(3) 1 d D U P A 1
C12A C 0.2275(17) 0.5514(12) 0.1015(9) 0.0390(14) Uani 0.311(3) 1 d . U P A 1
C13A C 0.2801(19) 0.7043(12) 0.1525(11) 0.0454(18) Uani 0.311(3) 1 d . U P A 1
H13A H 0.337778 0.786381 0.111879 0.054 Uiso 0.311(3) 1 calc R U P A 1
C14A C 0.243(2) 0.7291(10) 0.2654(12) 0.0398(15) Uani 0.311(3) 1 d . U P A 1
H14A H 0.280806 0.833237 0.298087 0.048 Uiso 0.311(3) 1 calc R U P A 1
N4A N 0.1712(18) 0.6388(11) 0.3286(10) 0.0441(15) Uani 0.311(3) 1 d . U P A 1
C15A C 0.1211(13) 0.5026(10) 0.2790(9) 0.0421(15) Uani 0.311(3) 1 d . U P A 1
H15A H 0.059452 0.426607 0.323179 0.051 Uiso 0.311(3) 1 calc R U P A 1
C16A C 0.1429(14) 0.4476(9) 0.1695(8) 0.0429(16) Uani 0.311(3) 1 d . U P A 1
H16A H 0.100209 0.341049 0.142758 0.051 Uiso 0.311(3) 1 calc R U P A 1
C12B C 0.2127(7) 0.5274(4) 0.1259(3) 0.0355(9) Uani 0.689(3) 1 d DG U P A 2
C13B C 0.2809(8) 0.6857(4) 0.1508(4) 0.0428(9) Uani 0.689(3) 1 d G U P A 2
H13B H 0.341543 0.746141 0.096892 0.051 Uiso 0.689(3) 1 calc R U P A 2
C14B C 0.2604(9) 0.7556(3) 0.2546(5) 0.0420(9) Uani 0.689(3) 1 d G U P A 2
H14B H 0.307054 0.863779 0.27162 0.05 Uiso 0.689(3) 1 calc R U P A 2
N4B N 0.1717(8) 0.6672(4) 0.3335(4) 0.0424(8) Uani 0.689(3) 1 d G U P A 2
C15B C 0.1034(6) 0.5089(4) 0.3086(3) 0.0420(8) Uani 0.689(3) 1 d G U P A 2
H15B H 0.042806 0.448512 0.362537 0.05 Uiso 0.689(3) 1 calc R U P A 2
C16B C 0.1239(5) 0.4390(3) 0.2048(3) 0.0389(7) Uani 0.689(3) 1 d G U P A 2
H16B H 0.077293 0.33087 0.18781 0.047 Uiso 0.689(3) 1 calc R U P A 2
C17 C 0.2327(4) 0.4607(3) 0.0169(3) 0.0382(6) Uani 0.677(3) 1 d D U P A 2
C18 C 0.2526(7) 0.4137(6) -0.0786(5) 0.0409(9) Uani 0.677(3) 1 d D U P A 2
N2B N 0.277(15) 0.455(13) -0.103(12) 0.045(3) Uani 0.013(2) 1 d D U P A 3
N3B N 0.145(13) 0.406(10) -0.057(10) 0.045(6) Uani 0.013(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
4 1 0 0.0599
1 3 -7 0.0786
-1 -3 7 0.0767
-2 6 -2 0.0453
1 -5 5 0.0477
2 -1 -7 0.0773
2 -6 2 0.0625
-3 5 4 0.0981
4 -1 -6 0.0847
3 -4 4 0.0491
-5 2 4 0.0882
0 6 -2 0.0472
1 -6 -1 0.0572
0 -5 -2 0.0599
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 117.37(11) . . ?
O1 C1 C2 121.75(10) . . ?
O1 C1 C6 118.24(10) . . ?
C2 C1 C6 120.01(11) . . ?
C1 C2 C3 120.22(10) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
O2 C3 C4 118.07(11) . . ?
O2 C3 C2 122.04(10) . . ?
C4 C3 C2 119.89(11) . . ?
C5 C4 C3 119.01(11) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.85(11) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.00(11) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
N1 C7 C8 123.57(12) . . ?
N1 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C7 C8 C9 118.61(11) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N2B C9 C8 96(4) . . ?
C18 C9 C8 117.2(2) . . ?
N2B C9 C10 145(4) . . ?
C18 C9 C10 124.3(2) . . ?
C8 C9 C10 118.48(11) . . ?
C8 C9 N2A 130.5(3) . . ?
C10 C9 N2A 110.9(3) . . ?
C11 C10 C9 118.41(11) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N1 C11 C10 123.52(11) . . ?
N1 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N3A N2A C9 119.8(7) . . ?
N2A N3A C12A 125.9(8) . . ?
C16A C12A C13A 114.3(6) . . ?
C16A C12A N3A 122.5(7) . . ?
C13A C12A N3A 123.2(8) . . ?
C14A C13A C12A 116.6(6) . . ?
C14A C13A H13A 121.7 . . ?
C12A C13A H13A 121.7 . . ?
N4A C14A C13A 130.2(6) . . ?
N4A C14A H14A 114.9 . . ?
C13A C14A H14A 114.9 . . ?
C14A N4A C15A 111.9(6) . . ?
N4A C15A C16A 129.4(6) . . ?
N4A C15A H15A 115.3 . . ?
C16A C15A H15A 115.3 . . ?
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) . . ?
C14B C13B C12B 120 . . ?
C14B C13B H13B 120 . . ?
C12B C13B H13B 120 . . ?
C13B C14B N4B 120 . . ?
C13B C14B H14B 120 . . ?
N4B 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 175.4(4) . . ?
C17 C18 C9 174.9(5) . . ?
N3B N2B C9 112(9) . . ?
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 1.3579(14) . ?
O1 H1 0.84 . ?
O2 C3 1.3566(14) . ?
O2 H2A 0.84 . ?
N1 C11 1.3351(17) . ?
N1 C7 1.3369(16) . ?
C1 C2 1.3881(16) . ?
C1 C6 1.3920(16) . ?
C2 C3 1.3940(16) . ?
C2 H2 0.95 . ?
C3 C4 1.3925(17) . ?
C4 C5 1.3805(19) . ?
C4 H4 0.95 . ?
C5 C6 1.3832(18) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.3753(19) . ?
C7 H7 0.95 . ?
C8 C9 1.3886(18) . ?
C8 H8 0.95 . ?
C9 N2B 1.31(11) . ?
C9 C18 1.381(5) . ?
C9 C10 1.3929(16) . ?
C9 N2A 1.597(9) . ?
C10 C11 1.3790(16) . ?
C10 H10 0.95 . ?
C11 H11 0.95 . ?
N2A N3A 1.168(11) . ?
N3A C12A 1.467(10) . ?
C12A C16A 1.359(8) . ?
C12A C13A 1.407(8) . ?
C13A C14A 1.392(8) . ?
C13A H13A 0.95 . ?
C14A N4A 1.210(9) . ?
C14A H14A 0.95 . ?
N4A C15A 1.260(9) . ?
C15A C16A 1.383(8) . ?
C15A H15A 0.95 . ?
C16A H16A 0.95 . ?
C12B C13B 1.39 . ?
C12B C16B 1.39 . ?
C12B C17 1.421(4) . ?
C13B C14B 1.39 . ?
C13B H13B 0.95 . ?
C14B N4B 1.39 . ?
C14B H14B 0.95 . ?
N4B C15B 1.39 . ?
C15B C16B 1.39 . ?
C15B H15B 0.95 . ?
C16B H16B 0.95 . ?
C17 C18 1.207(6) . ?
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 0.84 1.91 2.7494(13) 174.5 1_556 yes
O2 H2A N4A 0.84 2.04 2.880(8) 174.7 2_666 yes
O2 H2A N4B 0.84 1.88 2.72(2) 175.6 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 -179.63(9) . . . . ?
C6 C1 C2 C3 0.61(16) . . . . ?
C1 C2 C3 O2 178.22(10) . . . . ?
C1 C2 C3 C4 -1.72(17) . . . . ?
O2 C3 C4 C5 -178.30(11) . . . . ?
C2 C3 C4 C5 1.65(17) . . . . ?
C3 C4 C5 C6 -0.49(19) . . . . ?
C4 C5 C6 C1 -0.61(18) . . . . ?
O1 C1 C6 C5 -179.22(10) . . . . ?
C2 C1 C6 C5 0.55(17) . . . . ?
C11 N1 C7 C8 -0.79(18) . . . . ?
N1 C7 C8 C9 -0.98(19) . . . . ?
C7 C8 C9 N2B -175(5) . . . . ?
C7 C8 C9 C18 -176.6(3) . . . . ?
C7 C8 C9 C10 1.84(17) . . . . ?
C7 C8 C9 N2A -172.8(5) . . . . ?
N2B C9 C10 C11 174(9) . . . . ?
C18 C9 C10 C11 177.4(3) . . . . ?
C8 C9 C10 C11 -0.99(17) . . . . ?
N2A C9 C10 C11 174.7(4) . . . . ?
C7 N1 C11 C10 1.73(17) . . . . ?
C9 C10 C11 N1 -0.84(18) . . . . ?
C8 C9 N2A N3A -2.1(13) . . . . ?
C10 C9 N2A N3A -177.1(8) . . . . ?
C9 N2A N3A C12A 177.1(8) . . . . ?
N2A N3A C12A C16A 0.8(15) . . . . ?
N2A N3A C12A C13A -179.6(10) . . . . ?
C16A C12A C13A C14A 1.4(7) . . . . ?
N3A C12A C13A C14A -178.2(10) . . . . ?
C12A C13A C14A N4A -0.3(8) . . . . ?
C13A C14A N4A C15A -1.4(8) . . . . ?
C14A N4A C15A C16A 2.1(8) . . . . ?
C13A C12A C16A C15A -0.8(7) . . . . ?
N3A C12A C16A C15A 178.8(10) . . . . ?
N4A C15A C16A C12A -1.0(8) . . . . ?
C16B C12B C13B C14B 0 . . . . ?
C17 C12B C13B C14B 178.5(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 -178.5(4) . . . . ?
C8 C9 N2B N3B 146(9) . . . . ?
C10 C9 N2B N3B -30(17) . . . . ?
