#------------------------------------------------------------------------------
#$Date: 2020-06-06 04:11:42 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558219.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_1558219
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            'C16.96 H14 N3.04 O2'
_chemical_formula_weight         292.31
_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             2019-11-11T13:42:27-00:00
_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                93.1101(18)
_cell_angle_beta                 107.2305(19)
_cell_angle_gamma                114.004(2)
_cell_formula_units_Z            2
_cell_length_a                   8.10148(18)
_cell_length_b                   9.7713(2)
_cell_length_c                   10.9201(2)
_cell_measurement_reflns_used    6836
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      76.717
_cell_measurement_theta_min      4.283
_cell_volume                     738.97(3)
_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      250(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      0.038699
_diffrn_orient_matrix_UB_12      -0.0591249
_diffrn_orient_matrix_UB_13      0.128415
_diffrn_orient_matrix_UB_21      -0.1225269
_diffrn_orient_matrix_UB_22      -0.165895
_diffrn_orient_matrix_UB_23      -0.077479
_diffrn_orient_matrix_UB_31      0.1811838
_diffrn_orient_matrix_UB_32      -0.0038037
_diffrn_orient_matrix_UB_33      -0.0153327
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       9
_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            15632
_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         77.277
_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    0.722
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.46
_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    1.314
_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         0.173
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0038(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   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0451
_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)+(0.0591P)²+0.1303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1288
_reflns_Friedel_coverage         0
_reflns_number_gt                2525
_reflns_number_total             3021
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02795b3.cif
_cod_data_source_block           A50_BA50_250
_cod_database_code               1558219
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.963
_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 0.16724(15) 0.15118(13) 0.30957(10) 0.0595(3) Uani 1 1 d . . . . .
H1 H 0.199081 0.174963 0.390116 0.089 Uiso 1 1 calc R U . . .
O2 O 0.81792(16) 0.21449(15) 0.43404(12) 0.0699(3) Uani 1 1 d . . . . .
H2A H 0.822906 0.251252 0.506121 0.105 Uiso 1 1 calc R U . . .
N1 N 0.26172(19) 0.24558(16) -0.42537(13) 0.0601(3) Uani 1 1 d . . . . .
C1 C 0.3180(2) 0.14969(15) 0.27992(14) 0.0486(3) Uani 1 1 d . . . . .
C2 C 0.4921(2) 0.18126(15) 0.37654(14) 0.0488(3) Uani 1 1 d . . . . .
H2 H 0.507279 0.203452 0.465153 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6438(2) 0.18018(16) 0.34279(15) 0.0531(4) Uani 1 1 d . . . . .
C4 C 0.6196(3) 0.14296(18) 0.21204(16) 0.0616(4) Uani 1 1 d . . . . .
H4 H 0.720326 0.13904 0.188354 0.074 Uiso 1 1 calc R U . . .
C5 C 0.4457(3) 0.11189(19) 0.11762(16) 0.0642(4) Uani 1 1 d . . . . .
H5 H 0.429585 0.087708 0.029059 0.077 Uiso 1 1 calc R U . . .
C6 C 0.2944(2) 0.11520(17) 0.14920(15) 0.0585(4) Uani 1 1 d . . . . .
H6 H 0.177284 0.09442 0.083172 0.07 Uiso 1 1 calc R U . . .
C7 C 0.3276(2) 0.3946(2) -0.37971(18) 0.0660(4) Uani 1 1 d . . . . .
H7 H 0.376364 0.463796 -0.431146 0.079 Uiso 1 1 calc R U . . .
C8 C 0.3284(2) 0.45246(19) -0.26252(18) 0.0641(4) Uani 1 1 d . . . . .
H8 H 0.378347 0.558427 -0.233574 0.077 Uiso 1 1 calc R U . . .
C9 C 0.2533(2) 0.35027(17) -0.18752(14) 0.0528(4) Uani 1 1 d D . . . .
C10 C 0.1869(2) 0.19573(17) -0.23271(15) 0.0552(4) Uani 1 1 d . . . . .
H10 H 0.137408 0.123951 -0.183354 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1947(2) 0.14916(18) -0.35055(15) 0.0575(4) Uani 1 1 d . . . . .
H11 H 0.150577 0.044088 -0.380213 0.069 Uiso 1 1 calc R U . . .
N2A N 0.2133(14) 0.3786(9) -0.0597(8) 0.0483(16) Uani 0.451(13) 1 d D U P A 1
N3A N 0.2648(7) 0.5132(8) -0.0169(8) 0.0502(14) Uani 0.451(13) 1 d D U P A 1
C12A C 0.2315(16) 0.5542(10) 0.0999(9) 0.0429(13) Uani 0.451(13) 1 d . U P A 1
C13A C 0.2813(19) 0.7056(10) 0.1478(10) 0.0542(17) Uani 0.451(13) 1 d . U P A 1
H13A H 0.335397 0.784166 0.105168 0.065 Uiso 0.451(13) 1 calc R U P A 1
C14A C 0.248(2) 0.7358(11) 0.2616(12) 0.056(2) Uani 0.451(13) 1 d . U P A 1
H14A H 0.283973 0.838793 0.294027 0.067 Uiso 0.451(13) 1 calc R U P A 1
N4A N 0.174(2) 0.6401(12) 0.3264(10) 0.0530(15) Uani 0.451(13) 1 d . U P A 1
C15A C 0.1260(15) 0.5007(10) 0.2780(9) 0.0506(15) Uani 0.451(13) 1 d . U P A 1
H15A H 0.069386 0.426429 0.323209 0.061 Uiso 0.451(13) 1 calc R U P A 1
C16A C 0.1484(13) 0.4483(8) 0.1682(9) 0.0485(15) Uani 0.451(13) 1 d . U P A 1
H16A H 0.108502 0.343524 0.140376 0.058 Uiso 0.451(13) 1 calc R U P A 1
C12B C 0.2119(12) 0.5243(8) 0.1243(6) 0.0455(14) Uani 0.549(13) 1 d DG U P A 2
C13B C 0.2813(15) 0.6823(8) 0.1500(8) 0.0557(17) Uani 0.549(13) 1 d G U P A 2
H13B H 0.341139 0.740898 0.096459 0.067 Uiso 0.549(13) 1 calc R U P A 2
C14B C 0.2621(18) 0.7538(6) 0.2550(10) 0.0564(19) Uani 0.549(13) 1 d G U P A 2
H14B H 0.309027 0.860635 0.272426 0.068 Uiso 0.549(13) 1 calc R U P A 2
N4B N 0.1736(17) 0.6672(9) 0.3343(8) 0.0560(15) Uani 0.549(13) 1 d G U P A 2
C15B C 0.1043(12) 0.5092(8) 0.3085(7) 0.0525(13) Uani 0.549(13) 1 d G U P A 2
H15B H 0.044446 0.450643 0.362128 0.063 Uiso 0.549(13) 1 calc R U P A 2
C16B C 0.1234(10) 0.4378(6) 0.2036(7) 0.0517(14) Uani 0.549(13) 1 d G U P A 2
H16B H 0.076556 0.330903 0.186162 0.062 Uiso 0.549(13) 1 calc R U P A 2
C17 C 0.2326(11) 0.4614(14) 0.0173(6) 0.0490(18) Uani 0.48(2) 1 d D U P A 2
C18 C 0.2536(15) 0.4139(14) -0.0773(9) 0.051(2) Uani 0.48(2) 1 d D U P A 2
N2B N 0.277(5) 0.474(5) -0.072(4) 0.053(5) Uani 0.068(10) 1 d D U P A 3
N3B N 0.195(6) 0.397(6) -0.003(4) 0.060(7) Uani 0.068(10) 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 5 0.0871
-2 -1 7 0.1232
1 -3 6 0.0981
0 -5 -1 0.0393
5 -3 -3 0.116
0 5 1 0.0131
-5 2 2 0.1027
-3 1 7 0.1163
5 -2 0 0.1098
0 -5 4 0.0805
4 2 -1 0.0622
5 -5 0 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 117.26(14) . . ?
O1 C1 C6 118.24(13) . . ?
O1 C1 C2 121.72(13) . . ?
C6 C1 C2 120.04(14) . . ?
C3 C2 C1 120.23(13) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
O2 C3 C2 122.08(13) . . ?
O2 C3 C4 118.02(14) . . ?
C2 C3 C4 119.90(14) . . ?
C5 C4 C3 118.95(15) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.95(15) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C5 C6 C1 118.90(15) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
N1 C7 C8 123.85(15) . . ?
N1 C7 H7 118.1 . . ?
C8 C7 H7 118.1 . . ?
C7 C8 C9 118.15(15) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C18 C9 C10 126.5(6) . . ?
C18 C9 C8 114.9(6) . . ?
C10 C9 C8 118.62(15) . . ?
C10 C9 N2A 111.1(3) . . ?
C8 C9 N2A 130.1(3) . . ?
C10 C9 N2B 144.2(10) . . ?
C8 C9 N2B 97.2(10) . . ?
C11 C10 C9 118.86(14) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
N1 C11 C10 123.23(15) . . ?
N1 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
N3A N2A C9 114.0(11) . . ?
N2A N3A C12A 119.3(11) . . ?
C16A C12A C13A 116.5(5) . . ?
C16A C12A N3A 123.0(5) . . ?
C13A C12A N3A 120.6(6) . . ?
C14A C13A C12A 117.0(6) . . ?
C14A C13A H13A 121.5 . . ?
C12A C13A H13A 121.5 . . ?
N4A C14A C13A 127.3(6) . . ?
N4A C14A H14A 116.4 . . ?
C13A C14A H14A 116.4 . . ?
C14A N4A C15A 114.0(5) . . ?
N4A C15A C16A 127.4(5) . . ?
N4A C15A H15A 116.3 . . ?
C16A C15A H15A 116.3 . . ?
C15A C16A C12A 117.7(4) . . ?
C15A C16A H16A 121.1 . . ?
C12A C16A H16A 121.1 . . ?
C17 C12B C13B 116.7(6) . . ?
C17 C12B C16B 123.2(6) . . ?
C13B C12B C16B 120 . . ?
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 . . ?
N4B C15B C16B 120 . . ?
N4B C15B H15B 120 . . ?
C16B C15B H15B 120 . . ?
C15B C16B C12B 120 . . ?
C15B C16B H16B 120 . . ?
C12B C16B H16B 120 . . ?
C18 C17 C12B 176.7(16) . . ?
C17 C18 C9 172.8(12) . . ?
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 1.3585(18) . ?
O1 H1 0.83 . ?
O2 C3 1.3571(18) . ?
O2 H2A 0.83 . ?
N1 C11 1.334(2) . ?
N1 C7 1.336(2) . ?
C1 C6 1.386(2) . ?
C1 C2 1.388(2) . ?
C2 C3 1.387(2) . ?
C2 H2 0.94 . ?
C3 C4 1.389(2) . ?
C4 C5 1.378(2) . ?
C4 H4 0.94 . ?
C5 C6 1.379(2) . ?
C5 H5 0.94 . ?
C6 H6 0.94 . ?
C7 C8 1.368(3) . ?
C7 H7 0.94 . ?
C8 C9 1.388(2) . ?
C8 H8 0.94 . ?
C9 C18 1.323(9) . ?
C9 C10 1.384(2) . ?
C9 N2A 1.558(9) . ?
C9 N2B 1.61(5) . ?
C10 C11 1.369(2) . ?
C10 H10 0.94 . ?
C11 H11 0.94 . ?
N2A N3A 1.222(10) . ?
N3A C12A 1.447(9) . ?
C12A C16A 1.377(6) . ?
C12A C13A 1.390(7) . ?
C13A C14A 1.390(7) . ?
C13A H13A 0.94 . ?
C14A N4A 1.266(8) . ?
C14A H14A 0.94 . ?
N4A C15A 1.288(8) . ?
C15A C16A 1.367(7) . ?
C15A H15A 0.94 . ?
C16A H16A 0.94 . ?
C12B C17 1.376(7) . ?
C12B C13B 1.39 . ?
C12B C16B 1.39 . ?
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 1.194(11) . ?
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 0.83 1.94 2.7638(17) 173.9 1_556 yes
O2 H2A N4A^a 0.83 2.05 2.877(8) 173.4 2_666 yes
O2 H2A N4B^b 0.83 1.86 2.69(4) 178.3 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 -179.39(12) . . . . ?
C6 C1 C2 C3 0.7(2) . . . . ?
C1 C2 C3 O2 178.17(13) . . . . ?
C1 C2 C3 C4 -1.9(2) . . . . ?
O2 C3 C4 C5 -178.22(14) . . . . ?
C2 C3 C4 C5 1.8(2) . . . . ?
C3 C4 C5 C6 -0.6(2) . . . . ?
C4 C5 C6 C1 -0.5(2) . . . . ?
O1 C1 C6 C5 -179.42(13) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
C11 N1 C7 C8 -0.6(2) . . . . ?
N1 C7 C8 C9 -1.1(2) . . . . ?
C7 C8 C9 C18 -178.1(5) . . . . ?
C7 C8 C9 C10 2.0(2) . . . . ?
C7 C8 C9 N2A -172.4(5) . . . . ?
C7 C8 C9 N2B -176.7(14) . . . . ?
C18 C9 C10 C11 179.0(6) . . . . ?
C8 C9 C10 C11 -1.1(2) . . . . ?
N2A C9 C10 C11 174.3(4) . . . . ?
N2B C9 C10 C11 177(2) . . . . ?
C7 N1 C11 C10 1.5(2) . . . . ?
C9 C10 C11 N1 -0.6(2) . . . . ?
C10 C9 N2A N3A -178.3(6) . . . . ?
C8 C9 N2A N3A -3.6(10) . . . . ?
C9 N2A N3A C12A 178.6(6) . . . . ?
N2A N3A C12A C16A 1.9(12) . . . . ?
N2A N3A C12A C13A -177.4(8) . . . . ?
C16A C12A C13A C14A 1.8(6) . . . . ?
N3A C12A C13A C14A -178.9(9) . . . . ?
C12A C13A C14A N4A -1.1(7) . . . . ?
C13A C14A N4A C15A -0.2(7) . . . . ?
C14A N4A C15A C16A 0.6(7) . . . . ?
N4A C15A C16A C12A 0.2(7) . . . . ?
C13A C12A C16A C15A -1.4(6) . . . . ?
N3A C12A C16A C15A 179.3(9) . . . . ?
C17 C12B C13B C14B 178.8(7) . . . . ?
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 -178.7(8) . . . . ?
C13B C12B C16B C15B 0 . . . . ?
C10 C9 N2B N3B -5(5) . . . . ?
C8 C9 N2B N3B 173(3) . . . . ?
