#------------------------------------------------------------------------------
#$Date: 2019-10-04 03:45:33 +0300 (Fri, 04 Oct 2019) $
#$Revision: 219081 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/43/7234361.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_7234361
loop_
_publ_author_name
'Devogelaer, Jan-Joris'
'Brugman, Sander J.T.'
'meekes, hugo'
'Tinnemans, Paul T.'
'Vlieg, Elias'
'de Gelder, Rene'
_publ_section_title
;
 Cocrystal design by network-based link prediction
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01110B
_journal_year                    2019
_chemical_formula_moiety         'C12 H10 N2, C7 H7 N O2'
_chemical_formula_sum            'C19 H17 N3 O2'
_chemical_formula_weight         319.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-16 deposited with the CCDC.    2019-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                108.849(3)
_cell_angle_beta                 98.114(3)
_cell_angle_gamma                97.134(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4722(8)
_cell_length_b                   8.6319(8)
_cell_length_c                   11.8009(12)
_cell_measurement_reflns_used    6414
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.5
_cell_volume                     795.17(13)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex3
_computing_data_reduction        SAINT,SADABS-2014/5
_computing_molecular_graphics    'PLATON, Shelxle'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker D8 Quest Apex3'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_detector       Photon100
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14502
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         2.469
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.541
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.021(3)
_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   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0439P)²+0.8152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2925
_reflns_number_total             3941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01110b2.cif
_cod_data_source_block           p1823c
_cod_database_code               7234361
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_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
O01A O 0.3097(2) 0.25824(18) 0.88631(15) 0.0324(4) Uani 0.871(3) 1 d . . P A 1
H01A H 0.290309 0.172583 0.904794 0.049 Uiso 0.871(3) 1 calc R U P A 1
O02A O 0.4674(2) 0.10847(19) 0.77601(16) 0.0313(4) Uani 0.871(3) 1 d . . P A 1
C03A C 0.4140(3) 0.2376(4) 0.8129(3) 0.0212(5) Uani 0.871(3) 1 d . . P A 1
C04A C 0.4599(3) 0.3839(3) 0.7760(2) 0.0193(5) Uani 0.871(3) 1 d . . P A 1
C05A C 0.4040(3) 0.5327(4) 0.8250(3) 0.0231(5) Uani 0.871(3) 1 d . . P A 1
H05A H 0.337176 0.542073 0.884228 0.028 Uiso 0.871(3) 1 calc R U P A 1
C06A C 0.4450(3) 0.6662(3) 0.7878(2) 0.0231(5) Uani 0.871(3) 1 d . . P A 1
H06A H 0.405516 0.766165 0.821565 0.028 Uiso 0.871(3) 1 calc R U P A 1
C07A C 0.5581(4) 0.3716(4) 0.6886(3) 0.0241(6) Uani 0.871(3) 1 d . . P A 1
H07A H 0.597457 0.271517 0.655081 0.029 Uiso 0.871(3) 1 calc R U P A 1
C08A C 0.5979(3) 0.5056(3) 0.6509(3) 0.0246(6) Uani 0.871(3) 1 d . . P A 1
H08A H 0.662538 0.495274 0.590210 0.030 Uiso 0.871(3) 1 calc R U P A 1
C09A C 0.5442(3) 0.6563(4) 0.7010(3) 0.0229(6) Uani 0.871(3) 1 d . . P A 1
N10A N 0.5865(3) 0.7894(3) 0.6658(3) 0.0312(6) Uani 0.871(3) 1 d . . P A 1
H10A H 0.561(5) 0.880(6) 0.707(4) 0.037 Uiso 0.871(3) 1 d . U P A 1
H10B H 0.660(5) 0.785(4) 0.622(3) 0.037 Uiso 0.871(3) 1 d . U P A 1
N11A N 0.1878(4) -0.0167(3) 0.9197(3) 0.0260(6) Uani 0.871(3) 1 d . . P A 1
C12A C 0.2508(4) -0.0638(4) 1.0119(3) 0.0266(7) Uani 0.871(3) 1 d . . P A 1
H12A H 0.346249 0.003862 1.066412 0.032 Uiso 0.871(3) 1 calc R U P A 1
C13A C 0.0528(4) -0.1162(5) 0.8425(3) 0.0288(8) Uani 0.871(3) 1 d . . P A 1
H13A H 0.007173 -0.086396 0.775976 0.035 Uiso 0.871(3) 1 calc R U P A 1
C14A C 0.1840(3) -0.2062(4) 1.0318(2) 0.0224(6) Uani 0.871(3) 1 d . . P A 1
H14A H 0.232665 -0.233609 1.098720 0.027 Uiso 0.871(3) 1 calc R U P A 1
C15A C -0.0222(4) -0.2602(3) 0.8562(3) 0.0271(6) Uani 0.871(3) 1 d . . P A 1
H15A H -0.117955 -0.325295 0.800656 0.033 Uiso 0.871(3) 1 calc R U P A 1
C16A C 0.0439(4) -0.3087(3) 0.9519(3) 0.0189(5) Uani 0.871(3) 1 d . . P A 1
C17A C -0.0341(3) -0.4612(3) 0.9647(2) 0.0210(4) Uani 0.871(3) 1 d . . P A 1
H17A H -0.137(3) -0.508(3) 0.915(2) 0.025 Uiso 0.871(3) 1 d . U P A 1
O01B O 0.7106(16) 0.7562(18) 0.6302(14) 0.042(4) Uiso 0.129(3) 1 d . . P A 2
H01B H 0.727122 0.843475 0.613312 0.063 Uiso 0.129(3) 1 calc R U P A 2
O02B O 0.531(2) 0.890(3) 0.7214(19) 0.049(5) Uiso 0.129(3) 1 d . . P A 2
C03B C 0.591(3) 0.763(4) 0.694(2) 0.034(7) Uiso 0.129(3) 1 d . . P A 2
C04B C 0.542(4) 0.624(4) 0.722(3) 0.039(8) Uiso 0.129(3) 1 d . . P A 2
C05B C 0.595(2) 0.467(3) 0.6751(18) 0.024(5) Uiso 0.129(3) 1 d . . P A 2
H05B H 0.666805 0.449648 0.618812 0.029 Uiso 0.129(3) 1 calc R U P A 2
C06B C 0.541(5) 0.355(5) 0.713(3) 0.048(11) Uiso 0.129(3) 1 d . . P A 2
H06B H 0.572663 0.252700 0.671855 0.058 Uiso 0.129(3) 1 calc R U P A 2
C07B C 0.438(2) 0.617(3) 0.8068(16) 0.024(4) Uiso 0.129(3) 1 d . . P A 2
H07B H 0.390899 0.711237 0.840782 0.029 Uiso 0.129(3) 1 calc R U P A 2
C08B C 0.406(4) 0.490(3) 0.840(3) 0.041(8) Uiso 0.129(3) 1 d . . P A 2
H08B H 0.342770 0.502162 0.901436 0.049 Uiso 0.129(3) 1 calc R U P A 2
C09B C 0.4525(19) 0.338(2) 0.7942(14) 0.013(4) Uiso 0.129(3) 1 d . . P A 2
N10B N 0.421(4) 0.201(4) 0.822(3) 0.064(11) Uiso 0.129(3) 1 d . . P A 2
H10C H 0.459592 0.112247 0.785738 0.077 Uiso 0.129(3) 1 calc R U P A 2
H10D H 0.360792 0.200147 0.877122 0.077 Uiso 0.129(3) 1 calc R U P A 2
N11B N 0.149(3) -0.039(3) 0.8891(19) 0.020(5) Uiso 0.129(3) 1 d . . P A 2
C12B C 0.031(4) -0.161(4) 0.839(3) 0.041(9) Uiso 0.129(3) 1 d . . P A 2
H12B H -0.041045 -0.162471 0.769344 0.049 Uiso 0.129(3) 1 calc R U P A 2
C13B C 0.225(3) -0.039(4) 0.991(3) 0.034(7) Uiso 0.129(3) 1 d . . P A 2
H13B H 0.307803 0.053841 1.035422 0.041 Uiso 0.129(3) 1 calc R U P A 2
C14B C 0.004(3) -0.285(3) 0.880(3) 0.036(7) Uiso 0.129(3) 1 d . . P A 2
H14B H -0.079541 -0.377927 0.835742 0.043 Uiso 0.129(3) 1 calc R U P A 2
C15B C 0.200(3) -0.152(3) 1.040(2) 0.031(6) Uiso 0.129(3) 1 d . . P A 2
H15B H 0.260989 -0.138572 1.117409 0.037 Uiso 0.129(3) 1 calc R U P A 2
C16B C 0.092(3) -0.283(3) 0.982(2) 0.031(6) Uiso 0.129(3) 1 d . . P A 2
C17B C 0.043(3) -0.445(3) 1.017(3) 0.061(6) Uiso 0.129(3) 1 d . . P A 2
H17B H 0.111723 -0.438668 1.089261 0.073 Uiso 0.129(3) 1 calc R U P A 2
N18 N 0.8497(2) 1.0340(2) 0.61374(17) 0.0343(4) Uani 1 1 d . . . . .
C19 C 0.7765(3) 1.0283(2) 0.5048(2) 0.0345(5) Uani 1 1 d . . . . .
H19 H 0.698958 0.931935 0.456095 0.041 Uiso 1 1 calc R U . . .
C20 C 0.8066(2) 1.1547(2) 0.45807(19) 0.0311(4) Uani 1 1 d . . . . .
H20 H 0.750137 1.143563 0.379567 0.037 Uiso 1 1 calc R U . . .
C21 C 0.9572(3) 1.1727(3) 0.6792(2) 0.0341(5) Uani 1 1 d . . . . .
H21 H 1.010592 1.180932 0.757853 0.041 Uiso 1 1 calc R U . . .
C22 C 0.9958(2) 1.3045(2) 0.64012(18) 0.0307(4) Uani 1 1 d . . . . .
H22 H 1.073994 1.399282 0.690720 0.037 Uiso 1 1 calc R U . . .
C23 C 0.9188(2) 1.2969(2) 0.52562(18) 0.0262(4) Uani 1 1 d . . . . .
C24 C 0.9470(2) 1.4300(2) 0.47405(19) 0.0305(4) Uani 1 1 d . . . . .
H24 H 0.880(3) 1.415(3) 0.389(2) 0.037 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C03A O01A H01A 109.5 .
O02A C03A O01A 123.2(3) .
O02A C03A C04A 122.7(3) .
O01A C03A C04A 114.1(3) .
C07A C04A C05A 119.2(3) .
C07A C04A C03A 119.5(3) .
C05A C04A C03A 121.3(3) .
C06A C05A C04A 120.5(2) .
C06A C05A H05A 119.7 .
C04A C05A H05A 119.7 .
C05A C06A C09A 121.0(2) .
C05A C06A H06A 119.5 .
C09A C06A H06A 119.5 .
C08A C07A C04A 120.0(3) .
C08A C07A H07A 120.0 .
C04A C07A H07A 120.0 .
C07A C08A C09A 121.1(3) .
C07A C08A H08A 119.5 .
C09A C08A H08A 119.5 .
N10A C09A C06A 120.8(3) .
N10A C09A C08A 121.1(3) .
C06A C09A C08A 118.2(3) .
C09A N10A H10A 115(3) .
C09A N10A H10B 118(2) .
H10A N10A H10B 123(4) .
C12A N11A C13A 117.0(3) .
N11A C12A C14A 123.7(3) .
N11A C12A H12A 118.2 .
C14A C12A H12A 118.2 .
N11A C13A C15A 123.0(3) .
N11A C13A H13A 118.5 .
C15A C13A H13A 118.5 .
C12A C14A C16A 119.1(3) .
C12A C14A H14A 120.4 .
C16A C14A H14A 120.4 .
C16A C15A C13A 119.7(3) .
C16A C15A H15A 120.1 .
C13A C15A H15A 120.1 .
C15A C16A C14A 117.4(2) .
C15A C16A C17A 119.4(3) .
C14A C16A C17A 123.1(3) .
C17A C17A C16A 124.8(3) 2_547
C17A C17A H17A 120.2(15) 2_547
C16A C17A H17A 114.9(15) .
C03B O01B H01B 109.5 .
O02B C03B O01B 119(3) .
O02B C03B C04B 125(3) .
O01B C03B C04B 117(2) .
C07B C04B C05B 110(2) .
C07B C04B C03B 125(3) .
C05B C04B C03B 125(3) .
C06B C05B C04B 116(3) .
C06B C05B H05B 122.0 .
C04B C05B H05B 122.0 .
C05B C06B C09B 138(4) .
C05B C06B H06B 110.9 .
C09B C06B H06B 110.9 .
C08B C07B C04B 124(2) .
C08B C07B H07B 118.1 .
C04B C07B H07B 118.1 .
C07B C08B C09B 127(3) .
C07B C08B H08B 116.6 .
C09B C08B H08B 116.6 .
N10B C09B C06B 126(3) .
N10B C09B C08B 130(3) .
C06B C09B C08B 105(3) .
C09B N10B H10C 120.0 .
C09B N10B H10D 120.0 .
H10C N10B H10D 120.0 .
C12B N11B C13B 113(3) .
N11B C12B C14B 123(3) .
N11B C12B H12B 118.6 .
C14B C12B H12B 118.6 .
N11B C13B C15B 127(3) .
N11B C13B H13B 116.4 .
C15B C13B H13B 116.4 .
C12B C14B C16B 121(3) .
C12B C14B H14B 119.5 .
C16B C14B H14B 119.5 .
C16B C15B C13B 119(3) .
C16B C15B H15B 120.4 .
C13B C15B H15B 120.4 .
C15B C16B C14B 116(3) .
C15B C16B C17B 130(2) .
C14B C16B C17B 114(3) .
C17B C17B C16B 139(5) 2_547
C17B C17B H17B 110.4 2_547
C16B C17B H17B 110.4 .
C19 N18 C21 115.83(16) .
N18 C19 C20 123.85(19) .
N18 C19 H19 118.1 .
C20 C19 H19 118.1 .
C23 C20 C19 120.03(19) .
C23 C20 H20 120.0 .
C19 C20 H20 120.0 .
N18 C21 C22 124.47(19) .
N18 C21 H21 117.8 .
C22 C21 H21 117.8 .
C21 C22 C23 119.19(18) .
C21 C22 H22 120.4 .
C23 C22 H22 120.4 .
C20 C23 C22 116.62(17) .
C20 C23 C24 118.78(18) .
C22 C23 C24 124.59(18) .
C24 C24 C23 125.6(2) 2_786
C24 C24 H24 115.4(13) 2_786
C23 C24 H24 119.0(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O01A C03A 1.311(4) .
O01A H01A 0.8400 .
O02A C03A 1.226(4) .
C03A C04A 1.489(4) .
C04A C07A 1.400(5) .
C04A C05A 1.399(4) .
C05A C06A 1.383(4) .
C05A H05A 0.9500 .
C06A C09A 1.402(4) .
C06A H06A 0.9500 .
C07A C08A 1.388(4) .
C07A H07A 0.9500 .
C08A C09A 1.405(4) .
C08A H08A 0.9500 .
C09A N10A 1.367(4) .
N10A H10A 0.85(5) .
N10A H10B 0.86(4) .
N11A C12A 1.345(5) .
N11A C13A 1.353(5) .
C12A C14A 1.392(4) .
C12A H12A 0.9500 .
C13A C15A 1.392(4) .
C13A H13A 0.9500 .
C14A C16A 1.401(4) .
C14A H14A 0.9500 .
C15A C16A 1.395(4) .
C15A H15A 0.9500 .
C16A C17A 1.461(3) .
C17A C17A 1.341(4) 2_547
C17A H17A 0.94(3) .
O01B C03B 1.34(3) .
O01B H01B 0.8400 .
O02B C03B 1.23(4) .
C03B C04B 1.37(3) .
C04B C07B 1.43(3) .
C04B C05B 1.44(4) .
C05B C06B 1.25(3) .
C05B H05B 0.9500 .
C06B C09B 1.33(4) .
C06B H06B 0.9500 .
C07B C08B 1.29(3) .
C07B H07B 0.9500 .
C08B C09B 1.38(3) .
C08B H08B 0.9500 .
C09B N10B 1.33(3) .
N10B H10C 0.8800 .
N10B H10D 0.8800 .
N11B C12B 1.28(3) .
N11B C13B 1.28(3) .
C12B C14B 1.32(4) .
C12B H12B 0.9500 .
C13B C15B 1.30(3) .
C13B H13B 0.9500 .
C14B C16B 1.31(3) .
C14B H14B 0.9500 .
C15B C16B 1.28(3) .
C15B H15B 0.9500 .
C16B C17B 1.60(4) .
C17B C17B 1.04(5) 2_547
C17B H17B 0.9500 .
N18 C19 1.329(3) .
N18 C21 1.340(3) .
C19 C20 1.385(3) .
C19 H19 0.9500 .
C20 C23 1.382(3) .
C20 H20 0.9500 .
C21 C22 1.379(3) .
C21 H21 0.9500 .
C22 C23 1.393(3) .
C22 H22 0.9500 .
C23 C24 1.473(3) .
C24 C24 1.319(4) 2_786
C24 H24 1.04(2) .
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_4
O02A C03A C04A C07A 5.1(4) .
O01A C03A C04A C07A -173.9(2) .
O02A C03A C04A C05A -176.4(2) .
O01A C03A C04A C05A 4.7(3) .
C07A C04A C05A C06A -0.1(4) .
C03A C04A C05A C06A -178.7(2) .
C04A C05A C06A C09A -0.4(4) .
C05A C04A C07A C08A -0.4(4) .
C03A C04A C07A C08A 178.2(2) .
C04A C07A C08A C09A 1.4(4) .
C05A C06A C09A N10A -179.0(3) .
C05A C06A C09A C08A 1.3(4) .
C07A C08A C09A N10A 178.5(3) .
C07A C08A C09A C06A -1.8(4) .
C13A N11A C12A C14A -0.7(5) .
C12A N11A C13A C15A 1.0(5) .
N11A C12A C14A C16A 0.5(4) .
N11A C13A C15A C16A -1.2(5) .
C13A C15A C16A C14A 0.9(4) .
C13A C15A C16A C17A -179.1(2) .
C12A C14A C16A C15A -0.6(4) .
C12A C14A C16A C17A 179.4(2) .
C15A C16A C17A C17A 165.4(3) 2_547
C14A C16A C17A C17A -14.6(4) 2_547
O02B C03B C04B C07B -12(4) .
O01B C03B C04B C07B 168(2) .
O02B C03B C04B C05B 171(3) .
O01B C03B C04B C05B -9(4) .
C07B C04B C05B C06B 1(3) .
C03B C04B C05B C06B 179(3) .
C04B C05B C06B C09B -6(6) .
C05B C04B C07B C08B 3(3) .
C03B C04B C07B C08B -174(3) .
C04B C07B C08B C09B -5(4) .
C05B C06B C09B N10B -175(4) .
C05B C06B C09B C08B 4(5) .
C07B C08B C09B N10B -179(3) .
C07B C08B C09B C06B 2(4) .
C13B N11B C12B C14B -9(4) .
C12B N11B C13B C15B 5(4) .
N11B C12B C14B C16B 6(5) .
N11B C13B C15B C16B 2(5) .
C13B C15B C16B C14B -6(4) .
C13B C15B C16B C17B 177(2) .
C12B C14B C16B C15B 2(4) .
C12B C14B C16B C17B -180(2) .
C15B C16B C17B C17B 176(5) 2_547
C14B C16B C17B C17B -2(6) 2_547
C21 N18 C19 C20 0.4(3) .
N18 C19 C20 C23 0.2(3) .
C19 N18 C21 C22 -0.7(3) .
N18 C21 C22 C23 0.5(3) .
C19 C20 C23 C22 -0.4(3) .
C19 C20 C23 C24 -179.35(19) .
C21 C22 C23 C20 0.1(3) .
C21 C22 C23 C24 178.96(19) .
C20 C23 C24 C24 -177.9(3) 2_786
C22 C23 C24 C24 3.2(4) 2_786
