#------------------------------------------------------------------------------
#$Date: 2020-06-06 04:19:29 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558245.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_1558245
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             2020-02-26T14:20:55-00:00
_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                92.6345(16)
_cell_angle_beta                 107.7151(18)
_cell_angle_gamma                114.3297(19)
_cell_formula_units_Z            2
_cell_length_a                   8.20177(17)
_cell_length_b                   9.80593(19)
_cell_length_c                   10.9558(2)
_cell_measurement_reflns_used    12613
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      75.141
_cell_measurement_theta_min      4.31
_cell_volume                     749.76(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      air
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.937
_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      -0.1808599
_diffrn_orient_matrix_UB_12      -0.1480775
_diffrn_orient_matrix_UB_13      -0.0772491
_diffrn_orient_matrix_UB_21      -0.1261423
_diffrn_orient_matrix_UB_22      0.0738581
_diffrn_orient_matrix_UB_23      0.0190453
_diffrn_orient_matrix_UB_31      -0.0017357
_diffrn_orient_matrix_UB_32      0.0595902
_diffrn_orient_matrix_UB_33      -0.1278423
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.076
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.937
_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            23104
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.417
_diffrn_reflns_theta_min         4.321
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.575
_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    1.292
_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         0.134
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.0051(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   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     519
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0405
_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)+(0.0650P)²+0.0471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0
_reflns_number_gt                2385
_reflns_number_total             2997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02795b2.cif
_cod_data_source_block           A25_BA75_290
_cod_database_code               1558245
_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 0.16961(13) 0.14671(11) 0.30728(9) 0.0703(3) Uani 1 1 d . . . . .
H1 H 0.201677 0.171658 0.386592 0.105 Uiso 1 1 calc R U . . .
O2 O 0.81463(14) 0.21173(13) 0.43318(10) 0.0810(3) Uani 1 1 d . . . . .
H2A H 0.820748 0.249008 0.503947 0.121 Uiso 1 1 calc R U . . .
N1 N 0.26217(16) 0.24253(14) -0.42911(11) 0.0708(3) Uani 1 1 d . . . . .
C1 C 0.31938(18) 0.14667(13) 0.27844(12) 0.0577(3) Uani 1 1 d . . . . .
C2 C 0.49175(18) 0.17794(13) 0.37485(12) 0.0577(3) Uani 1 1 d . . . . .
H2 H 0.506834 0.199056 0.462316 0.069 Uiso 1 1 calc R U . . .
C3 C 0.64235(19) 0.17802(14) 0.34196(13) 0.0623(3) Uani 1 1 d . . . . .
C4 C 0.6183(2) 0.14317(16) 0.21138(15) 0.0732(4) Uani 1 1 d . . . . .
H4 H 0.717202 0.140573 0.188229 0.088 Uiso 1 1 calc R U . . .
C5 C 0.4462(2) 0.11262(17) 0.11698(14) 0.0769(4) Uani 1 1 d . . . . .
H5 H 0.430409 0.090115 0.029539 0.092 Uiso 1 1 calc R U . . .
C6 C 0.2964(2) 0.11431(15) 0.14788(13) 0.0696(4) Uani 1 1 d . . . . .
H6 H 0.181428 0.094079 0.082278 0.083 Uiso 1 1 calc R U . . .
C7 C 0.3292(2) 0.39156(17) -0.38610(15) 0.0738(4) Uani 1 1 d . . . . .
H7 H 0.37701 0.458578 -0.437874 0.089 Uiso 1 1 calc R U . . .
C8 C 0.3314(2) 0.45129(16) -0.26992(15) 0.0699(4) Uani 1 1 d . . . . .
H8 H 0.381414 0.556242 -0.243051 0.084 Uiso 1 1 calc R U . . .
C9 C 0.25774(17) 0.35240(15) -0.19334(12) 0.0591(3) Uani 1 1 d D . . . .
C10 C 0.19008(19) 0.19703(15) -0.23601(13) 0.0646(3) Uani 1 1 d . . . . .
H10 H 0.141554 0.127297 -0.186276 0.078 Uiso 1 1 calc R U . . .
C11 C 0.1965(2) 0.14884(16) -0.35309(14) 0.0687(4) Uani 1 1 d . . . . .
H11 H 0.152391 0.044788 -0.380858 0.082 Uiso 1 1 calc R U . . .
N2A N 0.2219(19) 0.3825(13) -0.0651(13) 0.063(2) Uani 0.294(3) 1 d D U P A 1
N3A N 0.2581(12) 0.5037(9) -0.0116(10) 0.0676(17) Uani 0.294(3) 1 d D U P A 1
C12A C 0.227(2) 0.5526(14) 0.1050(11) 0.0557(16) Uani 0.294(3) 1 d . U P A 1
C13A C 0.280(2) 0.7026(13) 0.1586(12) 0.0645(19) Uani 0.294(3) 1 d . U P A 1
H13A H 0.336704 0.783692 0.120791 0.077 Uiso 0.294(3) 1 calc R U P A 1
C14A C 0.243(2) 0.7246(11) 0.2701(12) 0.0600(17) Uani 0.294(3) 1 d . U P A 1
H14A H 0.27996 0.825931 0.303504 0.072 Uiso 0.294(3) 1 calc R U P A 1
N4A N 0.173(2) 0.6368(12) 0.3312(11) 0.067(2) Uani 0.294(3) 1 d . U P A 1
C15A C 0.1239(18) 0.5062(12) 0.2804(11) 0.0630(19) Uani 0.294(3) 1 d . U P A 1
H15A H 0.062894 0.431893 0.322499 0.076 Uiso 0.294(3) 1 calc R U P A 1
C16A C 0.1439(18) 0.4509(11) 0.1720(11) 0.064(2) Uani 0.294(3) 1 d . U P A 1
H16A H 0.101419 0.346878 0.145391 0.077 Uiso 0.294(3) 1 calc R U P A 1
C12B C 0.2119(8) 0.5248(4) 0.1243(4) 0.0538(10) Uani 0.706(3) 1 d DG U P A 2
C13B C 0.2788(8) 0.6823(4) 0.1491(4) 0.0638(10) Uani 0.706(3) 1 d G U P A 2
H13B H 0.336439 0.740618 0.095955 0.077 Uiso 0.706(3) 1 calc R U P A 2
C14B C 0.2597(8) 0.7526(3) 0.2534(5) 0.0632(10) Uani 0.706(3) 1 d G U P A 2
H14B H 0.304428 0.857953 0.270043 0.076 Uiso 0.706(3) 1 calc R U P A 2
N4B N 0.1736(8) 0.6654(4) 0.3329(4) 0.0626(9) Uani 0.706(3) 1 d G U P A 2
C15B C 0.1066(7) 0.5079(4) 0.3080(4) 0.0633(9) Uani 0.706(3) 1 d G U P A 2
H15B H 0.049044 0.449601 0.361161 0.076 Uiso 0.706(3) 1 calc R U P A 2
C16B C 0.1258(7) 0.4376(3) 0.2037(4) 0.0595(9) Uani 0.706(3) 1 d G U P A 2
H16B H 0.081053 0.332263 0.187073 0.071 Uiso 0.706(3) 1 calc R U P A 2
C17 C 0.2316(7) 0.4587(6) 0.0163(4) 0.0576(9) Uani 0.655(3) 1 d D U P A 2
C18 C 0.2530(10) 0.4156(7) -0.0799(6) 0.0587(11) Uani 0.655(3) 1 d D U P A 2
N2B N 0.283(5) 0.479(5) -0.069(4) 0.064(4) Uani 0.051(3) 1 d D U P A 3
N3B N 0.181(5) 0.390(5) -0.014(4) 0.067(5) Uani 0.051(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 117.29(12) . . ?
O1 C1 C2 121.92(11) . . ?
O1 C1 C6 118.25(12) . . ?
C2 C1 C6 119.83(13) . . ?
C1 C2 C3 120.44(12) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
O2 C3 C2 122.24(12) . . ?
O2 C3 C4 118.03(12) . . ?
C2 C3 C4 119.72(13) . . ?
C5 C4 C3 119.00(13) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 122.00(13) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C5 C6 C1 118.99(14) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
N1 C7 C8 123.57(14) . . ?
N1 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C7 C8 C9 118.61(13) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C18 C9 C8 117.2(3) . . ?
C18 C9 C10 124.3(3) . . ?
C8 C9 C10 118.42(12) . . ?
C8 C9 N2A 130.9(4) . . ?
C10 C9 N2A 110.5(4) . . ?
C8 C9 N2B 100.2(10) . . ?
C10 C9 N2B 141.3(10) . . ?
C11 C10 C9 118.45(13) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N1 C11 C10 123.61(13) . . ?
N1 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N3A N2A C9 124.4(13) . . ?
N2A N3A C12A 131.9(14) . . ?
C16A C12A C13A 113.1(7) . . ?
C16A C12A N3A 121.3(9) . . ?
C13A C12A N3A 125.7(10) . . ?
C14A C13A C12A 116.6(7) . . ?
C14A C13A H13A 121.7 . . ?
C12A C13A H13A 121.7 . . ?
N4A C14A C13A 131.1(7) . . ?
N4A C14A C15A 35.1(5) . . ?
C13A C14A C15A 96.0(5) . . ?
N4A C14A H14A 114.5 . . ?
C13A C14A H14A 114.5 . . ?
C15A C14A H14A 149.5 . . ?
C14A N4A C15A 111.0(7) . . ?
N4A C15A C16A 130.7(7) . . ?
N4A C15A C14A 33.9(3) . . ?
C16A C15A C14A 96.8(6) . . ?
N4A C15A H15A 114.7 . . ?
C16A C15A H15A 114.7 . . ?
C14A C15A H15A 148.5 . . ?
C12A C16A C15A 117.5(6) . . ?
C12A C16A H16A 121.2 . . ?
C15A C16A H16A 121.2 . . ?
C13B C12B C16B 120 . . ?
C13B C12B C17 117.9(3) . . ?
C16B C12B C17 122.1(3) . . ?
C14B C13B C12B 120 . . ?
C14B C13B H13B 120 . . ?
C12B C13B H13B 120 . . ?
N4B C14B C13B 120 . . ?
N4B C14B H14B 120 . . ?
C13B C14B H14B 120 . . ?
C15B N4B C14B 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 173.6(6) . . ?
C17 C18 C9 173.6(7) . . ?
N3B N2B C9 101(4) . . ?
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 1.3584(15) . ?
O1 H1 0.82 . ?
O2 C3 1.3528(17) . ?
O2 H2A 0.82 . ?
N1 C11 1.3280(19) . ?
N1 C7 1.3330(18) . ?
C1 C2 1.3830(18) . ?
C1 C6 1.3881(18) . ?
C2 C3 1.3877(18) . ?
C2 H2 0.93 . ?
C3 C4 1.3893(19) . ?
C4 C5 1.373(2) . ?
C4 H4 0.93 . ?
C5 C6 1.376(2) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 C8 1.368(2) . ?
C7 H7 0.93 . ?
C8 C9 1.382(2) . ?
C8 H8 0.93 . ?
C9 C18 1.382(7) . ?
C9 C10 1.3884(18) . ?
C9 N2A 1.560(13) . ?
C9 N2B 1.70(5) . ?
C10 C11 1.3701(18) . ?
C10 H10 0.93 . ?
C11 H11 0.93 . ?
N2A N3A 1.177(14) . ?
N3A C12A 1.471(14) . ?
C12A C16A 1.346(10) . ?
C12A C13A 1.392(9) . ?
C13A C14A 1.372(10) . ?
C13A H13A 0.93 . ?
C14A N4A 1.183(10) . ?
C14A C15A 1.979(12) . ?
C14A H14A 0.93 . ?
N4A C15A 1.219(10) . ?
C15A C16A 1.365(10) . ?
C15A H15A 0.93 . ?
C16A H16A 0.93 . ?
C12B C13B 1.39 . ?
C12B C16B 1.39 . ?
C12B C17 1.406(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 1.206(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 1.95 2.7619(14) 174.1 1_556 yes
O2 H2A N4A 0.82 2.06 2.871(9) 172.4 2_666 yes
O2 H2A N4B 0.82 1.92 2.74(2) 178.1 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 -179.54(11) . . . . ?
C6 C1 C2 C3 0.35(18) . . . . ?
C1 C2 C3 O2 178.33(11) . . . . ?
C1 C2 C3 C4 -1.41(19) . . . . ?
O2 C3 C4 C5 -178.27(13) . . . . ?
C2 C3 C4 C5 1.5(2) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C4 C5 C6 C1 -0.5(2) . . . . ?
O1 C1 C6 C5 -179.50(12) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
C11 N1 C7 C8 -0.7(2) . . . . ?
N1 C7 C8 C9 -1.0(2) . . . . ?
C7 C8 C9 C18 -176.7(4) . . . . ?
C7 C8 C9 C10 1.9(2) . . . . ?
C7 C8 C9 N2A -173.4(7) . . . . ?
C7 C8 C9 N2B -177.2(13) . . . . ?
C18 C9 C10 C11 177.5(4) . . . . ?
C8 C9 C10 C11 -1.10(19) . . . . ?
N2A C9 C10 C11 175.1(6) . . . . ?
N2B C9 C10 C11 178(2) . . . . ?
C7 N1 C11 C10 1.6(2) . . . . ?
C9 C10 C11 N1 -0.7(2) . . . . ?
C8 C9 N2A N3A -1.0(19) . . . . ?
C10 C9 N2A N3A -176.6(12) . . . . ?
C9 N2A N3A C12A 177.0(11) . . . . ?
N2A N3A C12A C16A 0(2) . . . . ?
N2A N3A C12A C13A 179.4(14) . . . . ?
C16A C12A C13A C14A 1.2(8) . . . . ?
N3A C12A C13A C14A -178.2(13) . . . . ?
C12A C13A C14A N4A -0.1(11) . . . . ?
C12A C13A C14A C15A -1.0(6) . . . . ?
C13A C14A N4A C15A -1.7(10) . . . . ?
C14A N4A C15A C16A 2.5(10) . . . . ?
C13A C12A C16A C15A -0.6(9) . . . . ?
N3A C12A C16A C15A 178.8(12) . . . . ?
N4A C15A C16A C12A -1.4(11) . . . . ?
C14A C15A C16A C12A -0.1(7) . . . . ?
C16B C12B C13B C14B 0 . . . . ?
C17 C12B C13B C14B 178.9(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 -178.9(5) . . . . ?
C8 C9 N2B N3B 167(3) . . . . ?
C10 C9 N2B N3B -12(4) . . . . ?
