#------------------------------------------------------------------------------
#$Date: 2020-06-06 04:11:42 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558224.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_1558224
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            'C16.94 H14 N3.06 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             2019-11-11T13:39:43-00:00
_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                93.0131(15)
_cell_angle_beta                 107.2723(16)
_cell_angle_gamma                114.0439(19)
_cell_formula_units_Z            2
_cell_length_a                   8.08726(15)
_cell_length_b                   9.7628(2)
_cell_length_c                   10.91257(18)
_cell_measurement_reflns_used    7339
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      76.217
_cell_measurement_theta_min      4.282
_cell_volume                     736.33(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      230(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 0.962
_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      0.0433832
_diffrn_orient_matrix_UB_12      -0.0528815
_diffrn_orient_matrix_UB_13      0.1314308
_diffrn_orient_matrix_UB_21      -0.1207368
_diffrn_orient_matrix_UB_22      -0.1681683
_diffrn_orient_matrix_UB_23      -0.0725101
_diffrn_orient_matrix_UB_31      0.1819003
_diffrn_orient_matrix_UB_32      -0.0032909
_diffrn_orient_matrix_UB_33      -0.0150376
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_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            15670
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.358
_diffrn_reflns_theta_min         4.329
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.458
_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    1.318
_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         0.172
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0031(8)
_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   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3013
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0433
_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)+(0.0547P)²+0.1269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.124
_reflns_Friedel_coverage         0
_reflns_number_gt                2579
_reflns_number_total             3013
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02795b3.cif
_cod_data_source_block           A50_BA50_230
_cod_database_code               1558224
_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 0.16679(14) 0.15185(12) 0.30958(10) 0.0550(3) Uani 1 1 d . . . . .
H1 H 0.199166 0.176381 0.390145 0.082 Uiso 1 1 calc R U . . .
O2 O 0.81884(16) 0.21461(15) 0.43442(11) 0.0642(3) Uani 1 1 d . . . . .
H2A H 0.823298 0.250256 0.506719 0.096 Uiso 1 1 calc R U . . .
N1 N 0.26169(18) 0.24580(15) -0.42542(12) 0.0555(3) Uani 1 1 d . . . . .
C1 C 0.3178(2) 0.15022(14) 0.27977(13) 0.0450(3) Uani 1 1 d . . . . .
C2 C 0.4924(2) 0.18173(15) 0.37667(13) 0.0450(3) Uani 1 1 d . . . . .
H2 H 0.507704 0.204161 0.465315 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6441(2) 0.18020(16) 0.34300(14) 0.0490(3) Uani 1 1 d . . . . .
C4 C 0.6199(2) 0.14309(17) 0.21199(16) 0.0567(4) Uani 1 1 d . . . . .
H4 H 0.720905 0.139325 0.188353 0.068 Uiso 1 1 calc R U . . .
C5 C 0.4454(3) 0.11191(18) 0.11727(15) 0.0595(4) Uani 1 1 d . . . . .
H5 H 0.429163 0.087452 0.028678 0.071 Uiso 1 1 calc R U . . .
C6 C 0.2938(2) 0.11561(17) 0.14896(14) 0.0543(4) Uani 1 1 d . . . . .
H6 H 0.176499 0.095003 0.082912 0.065 Uiso 1 1 calc R U . . .
C7 C 0.3280(2) 0.39511(19) -0.37951(18) 0.0622(4) Uani 1 1 d . . . . .
H7 H 0.376965 0.46463 -0.430817 0.075 Uiso 1 1 calc R U . . .
C8 C 0.3286(2) 0.45251(18) -0.26186(17) 0.0600(4) Uani 1 1 d . . . . .
H8 H 0.378939 0.558519 -0.232599 0.072 Uiso 1 1 calc R U . . .
C9 C 0.2529(2) 0.34985(17) -0.18721(14) 0.0489(3) Uani 1 1 d D . . . .
C10 C 0.1867(2) 0.19513(16) -0.23251(14) 0.0507(3) Uani 1 1 d . . . . .
H10 H 0.137266 0.123052 -0.183158 0.061 Uiso 1 1 calc R U . . .
C11 C 0.1947(2) 0.14892(17) -0.35063(15) 0.0526(4) Uani 1 1 d . . . . .
H11 H 0.150799 0.043833 -0.380357 0.063 Uiso 1 1 calc R U . . .
N2A N 0.2143(12) 0.3790(8) -0.0596(7) 0.0445(14) Uani 0.478(13) 1 d D U P A 1
N3A N 0.2652(7) 0.5131(7) -0.0165(7) 0.0479(13) Uani 0.478(13) 1 d D U P A 1
C12A C 0.2314(14) 0.5532(9) 0.1002(8) 0.0406(12) Uani 0.478(13) 1 d . U P A 1
C13A C 0.2816(17) 0.7050(10) 0.1471(9) 0.0502(16) Uani 0.478(13) 1 d . U P A 1
H13A H 0.33579 0.782698 0.103567 0.06 Uiso 0.478(13) 1 calc R U P A 1
C14A C 0.249(2) 0.7378(10) 0.2601(12) 0.052(2) Uani 0.478(13) 1 d . U P A 1
H14A H 0.286118 0.841291 0.291609 0.062 Uiso 0.478(13) 1 calc R U P A 1
N4A N 0.1737(19) 0.6420(11) 0.3259(9) 0.0494(14) Uani 0.478(13) 1 d . U P A 1
C15A C 0.1253(14) 0.5006(10) 0.2784(9) 0.0481(15) Uani 0.478(13) 1 d . U P A 1
H15A H 0.069165 0.426842 0.324432 0.058 Uiso 0.478(13) 1 calc R U P A 1
C16A C 0.1475(12) 0.4478(8) 0.1688(8) 0.0466(14) Uani 0.478(13) 1 d . U P A 1
H16A H 0.106785 0.342835 0.14115 0.056 Uiso 0.478(13) 1 calc R U P A 1
C12B C 0.2120(12) 0.5254(9) 0.1250(7) 0.0417(14) Uani 0.522(13) 1 d DG U P A 2
C13B C 0.2818(15) 0.6836(8) 0.1510(9) 0.0521(18) Uani 0.522(13) 1 d G U P A 2
H13B H 0.34203 0.742448 0.097535 0.063 Uiso 0.522(13) 1 calc R U P A 2
C14B C 0.2624(19) 0.7548(7) 0.2560(10) 0.052(2) Uani 0.522(13) 1 d G U P A 2
H14B H 0.309559 0.861719 0.273575 0.063 Uiso 0.522(13) 1 calc R U P A 2
N4B N 0.1733(18) 0.6678(9) 0.3350(9) 0.0522(15) Uani 0.522(13) 1 d G U P A 2
C15B C 0.1036(12) 0.5096(9) 0.3091(7) 0.0473(13) Uani 0.522(13) 1 d G U P A 2
H15B H 0.043289 0.450754 0.36251 0.057 Uiso 0.522(13) 1 calc R U P A 2
C16B C 0.1229(11) 0.4384(6) 0.2040(7) 0.0473(14) Uani 0.522(13) 1 d G U P A 2
H16B H 0.075759 0.33148 0.18647 0.057 Uiso 0.522(13) 1 calc R U P A 2
C17 C 0.2325(10) 0.4609(12) 0.0178(6) 0.0456(17) Uani 0.468(19) 1 d D U P A 2
C18 C 0.2543(14) 0.4153(13) -0.0777(9) 0.0487(19) Uani 0.468(19) 1 d D U P A 2
N2B N 0.284(7) 0.473(6) -0.067(5) 0.052(5) Uani 0.049(8) 1 d D U P A 3
N3B N 0.181(7) 0.395(7) -0.008(5) 0.058(8) Uani 0.049(8) 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 2 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 3 -2 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 117.30(14) . . ?
O1 C1 C6 118.26(13) . . ?
O1 C1 C2 121.63(12) . . ?
C6 C1 C2 120.11(13) . . ?
C3 C2 C1 120.23(13) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
O2 C3 C2 122.09(13) . . ?
O2 C3 C4 118.01(13) . . ?
C2 C3 C4 119.90(14) . . ?
C5 C4 C3 119.00(14) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.86(14) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.89(14) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
N1 C7 C8 123.74(15) . . ?
N1 C7 H7 118.1 . . ?
C8 C7 H7 118.1 . . ?
C7 C8 C9 118.19(14) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C18 C9 C10 127.5(5) . . ?
C18 C9 C8 113.8(5) . . ?
C10 C9 C8 118.66(14) . . ?
C10 C9 N2A 111.5(3) . . ?
C8 C9 N2A 129.6(3) . . ?
C10 C9 N2B 143.6(13) . . ?
C8 C9 N2B 97.7(13) . . ?
C11 C10 C9 118.84(14) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
N1 C11 C10 123.22(14) . . ?
N1 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
N3A N2A C9 114.6(10) . . ?
N2A N3A C12A 119.3(10) . . ?
C16A C12A C13A 116.6(4) . . ?
C16A C12A N3A 123.6(5) . . ?
C13A C12A N3A 119.8(6) . . ?
C14A C13A C12A 117.7(5) . . ?
C14A C13A H13A 121.2 . . ?
C12A C13A H13A 121.2 . . ?
N4A C14A C13A 126.6(5) . . ?
N4A C14A H14A 116.7 . . ?
C13A C14A H14A 116.7 . . ?
C14A N4A C15A 114.3(5) . . ?
N4A C15A C16A 126.9(5) . . ?
N4A C15A H15A 116.5 . . ?
C16A C15A H15A 116.5 . . ?
C15A C16A C12A 117.9(4) . . ?
C15A C16A H16A 121 . . ?
C12A C16A H16A 121 . . ?
C17 C12B C13B 117.4(5) . . ?
C17 C12B C16B 122.6(5) . . ?
C13B C12B C16B 120 . . ?
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 175.1(13) . . ?
C17 C18 C9 171.9(13) . . ?
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 1.3594(17) . ?
O1 H1 0.83 . ?
O2 C3 1.3584(18) . ?
O2 H2A 0.83 . ?
N1 C11 1.334(2) . ?
N1 C7 1.338(2) . ?
C1 C6 1.386(2) . ?
C1 C2 1.3901(19) . ?
C2 C3 1.387(2) . ?
C2 H2 0.94 . ?
C3 C4 1.391(2) . ?
C4 C5 1.379(2) . ?
C4 H4 0.94 . ?
C5 C6 1.382(2) . ?
C5 H5 0.94 . ?
C6 H6 0.94 . ?
C7 C8 1.371(2) . ?
C7 H7 0.94 . ?
C8 C9 1.388(2) . ?
C8 H8 0.94 . ?
C9 C18 1.320(9) . ?
C9 C10 1.385(2) . ?
C9 N2A 1.551(8) . ?
C9 N2B 1.62(7) . ?
C10 C11 1.371(2) . ?
C10 H10 0.94 . ?
C11 H11 0.94 . ?
N2A N3A 1.219(9) . ?
N3A C12A 1.446(8) . ?
C12A C16A 1.376(6) . ?
C12A C13A 1.389(6) . ?
C13A C14A 1.383(6) . ?
C13A H13A 0.94 . ?
C14A N4A 1.276(7) . ?
C14A H14A 0.94 . ?
N4A C15A 1.300(7) . ?
C15A C16A 1.366(6) . ?
C15A H15A 0.94 . ?
C16A H16A 0.94 . ?
C12B C17 1.384(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 1.199(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 1.93 2.7609(16) 174.5 1_556 yes
O2 H2A N4A^a 0.83 2.05 2.874(8) 172.9 2_666 yes
O2 H2A N4B^b 0.83 1.85 2.68(4) 177.9 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 -179.55(12) . . . . ?
C6 C1 C2 C3 0.6(2) . . . . ?
C1 C2 C3 O2 178.08(13) . . . . ?
C1 C2 C3 C4 -1.7(2) . . . . ?
O2 C3 C4 C5 -178.21(14) . . . . ?
C2 C3 C4 C5 1.6(2) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C1 -0.6(2) . . . . ?
O1 C1 C6 C5 -179.30(13) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
C11 N1 C7 C8 -0.7(2) . . . . ?
N1 C7 C8 C9 -1.2(2) . . . . ?
C7 C8 C9 C18 -178.0(5) . . . . ?
C7 C8 C9 C10 2.3(2) . . . . ?
C7 C8 C9 N2A -172.7(4) . . . . ?
C7 C8 C9 N2B -178.6(18) . . . . ?
C18 C9 C10 C11 179.0(6) . . . . ?
C8 C9 C10 C11 -1.4(2) . . . . ?
N2A C9 C10 C11 174.4(3) . . . . ?
N2B C9 C10 C11 -180(3) . . . . ?
C7 N1 C11 C10 1.7(2) . . . . ?
C9 C10 C11 N1 -0.6(2) . . . . ?
C10 C9 N2A N3A -178.3(5) . . . . ?
C8 C9 N2A N3A -3.1(8) . . . . ?
C9 N2A N3A C12A 178.3(6) . . . . ?
N2A N3A C12A C16A 1.5(10) . . . . ?
N2A N3A C12A C13A -177.3(7) . . . . ?
C16A C12A C13A C14A 2.0(6) . . . . ?
N3A C12A C13A C14A -179.1(8) . . . . ?
C12A C13A C14A N4A -1.3(6) . . . . ?
C13A C14A N4A C15A 0.2(6) . . . . ?
C14A N4A C15A C16A 0.1(6) . . . . ?
N4A C15A C16A C12A 0.7(7) . . . . ?
C13A C12A C16A C15A -1.8(6) . . . . ?
N3A C12A C16A C15A 179.3(8) . . . . ?
C17 C12B C13B C14B 178.9(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 -178.9(8) . . . . ?
C13B C12B C16B C15B 0 . . . . ?
C10 C9 N2B N3B -17(6) . . . . ?
C8 C9 N2B N3B 165(4) . . . . ?
