#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:28:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180395 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/64/7206492.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_7206492
loop_
_publ_author_name
'Lemmerer, Andreas'
'Bernstein, Joel'
'Kahlenberg, Volker'
_publ_section_title
;
 Covalent assistance in supramolecular synthesis: in situ modification
 and masking of the hydrogen bonding functionality of the
 supramolecular reagent isoniazid in co-crystals
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5692
_journal_paper_doi               10.1039/c1ce05152k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '2(C19 H15 N3 O), C7 H6 O3'
_chemical_formula_sum            'C45 H36 N6 O5'
_chemical_formula_weight         740.8
_chemical_name_systematic
;
bis(N'-(diphenylmethylene)isonicotinohydrazide) . (3-hydroxybenzoic acid)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2010-04-08T09:24:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.295(8)
_cell_angle_beta                 112.784(8)
_cell_angle_gamma                103.370(8)
_cell_formula_units_Z            1
_cell_length_a                   9.8338(9)
_cell_length_b                   10.2475(9)
_cell_length_c                   10.8863(10)
_cell_measurement_reflns_used    3220
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.4606
_cell_measurement_theta_min      4.7429
_cell_volume                     912.17(18)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3822
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Ruby (Gemini ultra)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4365
_diffrn_reflns_theta_full        62.65
_diffrn_reflns_theta_max         62.65
_diffrn_reflns_theta_min         4.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         2793
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0896P)²+0.3716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                2516
_reflns_number_total             2793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05152k.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206492
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.4263(3) 0.4632(2) 0.4412(3) 0.0682(8) Uani 1 1 d D . 1
H2A H 1.4153 0.4428 0.3471 0.082 Uiso 0.5 1 calc PR . 1
C4 C 1.2801(13) 0.4386(7) 0.5832(11) 0.067(4) Uani 0.5 1 d PD A 1
H4 H 1.1894 0.4089 0.5963 0.08 Uiso 0.5 1 calc PR A 1
C5 C 1.4356(5) 0.5149(4) 0.6854(5) 0.0429(9) Uani 0.5 1 d PD A 1
H5 H 1.4532 0.5408 0.7818 0.052 Uiso 0.5 1 calc PR A 1
C6 C 1.5718(4) 0.5605(4) 0.6714(4) 0.0412(8) Uani 0.5 1 d PD . 1
H6 H 1.6697 0.6139 0.7568 0.049 Uiso 0.5 1 calc PR . 1
C7 C 1.2886(3) 0.4168(3) 0.4604(4) 0.0771(9) Uani 1 1 d D A 1
O1 O 1.1491(3) 0.3552(3) 0.3398(3) 0.0913(8) Uani 1 1 d . A 1
H1 H 1.070(5) 0.333(4) 0.359(4) 0.137 Uiso 1 1 d . B 1
O2 O 1.3146(9) 0.4348(6) 0.5970(6) 0.0529(15) Uani 0.5 1 d P C 2
C8 C 0.6317(2) 0.19644(19) 0.43516(19) 0.0427(5) Uani 1 1 d D . .
C9A C 0.7869(8) 0.2712(5) 0.5492(8) 0.0592(18) Uani 0.5 1 d PD D 1
H9A H 0.8022 0.2933 0.6447 0.071 Uiso 0.5 1 calc PR D 1
C10A C 0.9200(11) 0.3146(6) 0.5290(11) 0.070(2) Uani 0.5 1 d PD D 1
H10A H 1.0236 0.3644 0.608 0.084 Uiso 0.5 1 calc PR D 1
C11A C 0.7541(11) 0.2127(7) 0.2824(11) 0.0449(16) Uani 0.5 1 d PD D 1
H11A H 0.742 0.1916 0.188 0.054 Uiso 0.5 1 calc PR D 1
C12A C 0.6200(9) 0.1675(6) 0.2989(7) 0.0410(14) Uani 0.5 1 d PD D 1
H12A H 0.5192 0.1162 0.2163 0.049 Uiso 0.5 1 calc PR D 1
C9B C 0.7757(8) 0.2112(5) 0.5331(7) 0.0534(18) Uani 0.5 1 d PD D 2
H9B H 0.7925 0.1941 0.6187 0.064 Uiso 0.5 1 calc PR D 2
C10B C 0.8963(8) 0.2526(6) 0.5004(8) 0.063(2) Uani 0.5 1 d PD D 2
H10B H 0.9972 0.2611 0.569 0.076 Uiso 0.5 1 calc PR D 2
C11B C 0.7442(12) 0.2628(7) 0.2930(12) 0.055(2) Uani 0.5 1 d PD D 2
H11B H 0.7304 0.2786 0.2073 0.066 Uiso 0.5 1 calc PR D 2
C12B C 0.6118(10) 0.2217(6) 0.3120(7) 0.0517(17) Uani 0.5 1 d PD D 2
H12B H 0.5106 0.2112 0.2424 0.062 Uiso 0.5 1 calc PR D 2
C13 C 0.4847(3) 0.1477(2) 0.4512(2) 0.0442(5) Uani 1 1 d . D .
C14 C 0.4322(3) 0.1921(2) 0.7583(2) 0.0477(5) Uani 1 1 d . . .
C15 C 0.5979(3) 0.2807(2) 0.8756(2) 0.0498(5) Uani 1 1 d . . .
C16 C 0.7136(3) 0.2209(2) 0.9088(2) 0.0568(6) Uani 1 1 d . . .
H16 H 0.6881 0.1219 0.8564 0.068 Uiso 1 1 calc R . .
C17 C 0.8661(3) 0.3040(3) 1.0178(3) 0.0641(7) Uani 1 1 d . . .
H17 H 0.9441 0.2613 1.0403 0.077 Uiso 1 1 calc R . .
C18 C 0.9055(3) 0.4469(3) 1.0934(3) 0.0685(7) Uani 1 1 d . . .
H18 H 1.0106 0.503 1.1679 0.082 Uiso 1 1 calc R . .
C19 C 0.7952(4) 0.5086(3) 1.0622(4) 0.0832(9) Uani 1 1 d . . .
H19 H 0.8229 0.6081 1.1145 0.1 Uiso 1 1 calc R . .
C20 C 0.6420(3) 0.4266(3) 0.9542(3) 0.0761(8) Uani 1 1 d . . .
H20 H 0.5652 0.4708 0.9331 0.091 Uiso 1 1 calc R . .
C21 C 0.3032(3) 0.1489(2) 0.7957(2) 0.0474(5) Uani 1 1 d . . .
C22 C 0.3373(3) 0.1572(3) 0.9343(2) 0.0597(6) Uani 1 1 d . . .
H22 H 0.4444 0.1953 1.0075 0.072 Uiso 1 1 calc R . .
C23 C 0.2161(3) 0.1102(3) 0.9667(2) 0.0622(7) Uani 1 1 d . . .
H23 H 0.2406 0.1163 1.0618 0.075 Uiso 1 1 calc R . .
C24 C 0.0603(3) 0.0548(2) 0.8617(2) 0.0576(6) Uani 1 1 d . . .
H24 H -0.0225 0.0216 0.884 0.069 Uiso 1 1 calc R . .
C25 C 0.0250(3) 0.0476(3) 0.7238(2) 0.0629(7) Uani 1 1 d . . .
H25 H -0.0822 0.0099 0.651 0.075 Uiso 1 1 calc R . .
C26 C 0.1465(3) 0.0956(2) 0.6918(2) 0.0588(6) Uani 1 1 d . . .
H26 H 0.1215 0.0918 0.5972 0.071 Uiso 1 1 calc R . .
N1 N 0.8942(2) 0.2821(2) 0.38980(19) 0.0536(5) Uani 1 1 d D . .
N2 N 0.5128(2) 0.18927(18) 0.58988(19) 0.0472(5) Uani 1 1 d . . .
H2 H 0.608(3) 0.246(3) 0.662(3) 0.057 Uiso 1 1 d . . .
N3 N 0.3920(2) 0.14749(17) 0.62273(18) 0.0490(5) Uani 1 1 d . D .
O4 O 0.35456(19) 0.07708(16) 0.34775(16) 0.0576(5) Uani 1 1 d . . .
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_
_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
C1 C1 C7 120.1(4) 2_866
C1 C1 H2A 120 2_866
C7 C1 H2A 120 .
C7 C4 C5 102.4(8) .
C7 C4 H4 128.8 .
C5 C4 H4 128.8 .
C4 C5 C6 130.8(6) .
C4 C5 H5 114.6 .
C6 C5 H5 114.6 .
C1 C6 C5 124.3(4) 2_866
C1 C6 H6 117.8 2_866
C5 C6 H6 117.8 .
C4 C7 O1 115.5(5) .
C4 C7 C1 128.5(6) .
O1 C7 C1 115.7(3) .
C7 O1 H1 111(3) .
C9B C8 C12B 120.7(5) .
C12A C8 C9A 114.6(5) .
C9B C8 C13 122.6(4) .
C12B C8 C13 116.7(4) .
C12A C8 C13 120.0(4) .
C9A C8 C13 125.4(4) .
C10A C9A C8 123.3(7) .
C10A C9A H9A 118.3 .
C8 C9A H9A 118.3 .
N1 C10A C9A 117.0(7) .
N1 C10A H10A 121.5 .
C9A C10A H10A 121.5 .
N1 C11A C12A 122.8(8) .
N1 C11A H11A 118.6 .
C12A C11A H11A 118.6 .
C11A C12A C8 120.7(7) .
C11A C12A H12A 119.7 .
C8 C12A H12A 119.7 .
C8 C9B C10B 115.3(6) .
C8 C9B H9B 122.3 .
C10B C9B H9B 122.3 .
N1 C10B C9B 130.1(6) .
N1 C10B H10B 115 .
C9B C10B H10B 115 .
N1 C11B C12B 124.3(9) .
N1 C11B H11B 117.8 .
C12B C11B H11B 117.8 .
C8 C12B C11B 117.7(8) .
C8 C12B H12B 121.1 .
C11B C12B H12B 121.1 .
O4 C13 N2 124.40(19) .
O4 C13 C8 121.99(17) .
N2 C13 C8 113.61(19) .
N3 C14 C21 116.3(2) .
N3 C14 C15 124.15(18) .
C21 C14 C15 119.57(17) .
C16 C15 C20 117.4(2) .
C16 C15 C14 121.19(19) .
C20 C15 C14 121.4(2) .
C15 C16 C17 120.6(2) .
C15 C16 H16 119.7 .
C17 C16 H16 119.7 .
C18 C17 C16 120.6(2) .
C18 C17 H17 119.7 .
C16 C17 H17 119.7 .
C19 C18 C17 120.1(3) .
C19 C18 H18 119.9 .
C17 C18 H18 119.9 .
C18 C19 C20 119.9(3) .
C18 C19 H19 120 .
C20 C19 H19 120 .
C19 C20 C15 121.4(3) .
C19 C20 H20 119.3 .
C15 C20 H20 119.3 .
C26 C21 C22 118.7(2) .
C26 C21 C14 120.40(18) .
C22 C21 C14 120.9(2) .
C23 C22 C21 120.5(2) .
C23 C22 H22 119.8 .
C21 C22 H22 119.8 .
C24 C23 C22 120.4(2) .
C24 C23 H23 119.8 .
C22 C23 H23 119.8 .
C23 C24 C25 119.6(2) .
C23 C24 H24 120.2 .
C25 C24 H24 120.2 .
C24 C25 C26 119.9(2) .
C24 C25 H25 120 .
C26 C25 H25 120 .
C21 C26 C25 120.9(2) .
C21 C26 H26 119.6 .
C25 C26 H26 119.6 .
C10B N1 C11B 111.8(5) .
C11A N1 C10A 121.5(6) .
C13 N2 N3 120.6(2) .
C13 N2 H2 121.7(16) .
N3 N2 H2 117.7(16) .
C14 N3 N2 115.51(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.374(6) 2_866
C1 C7 1.440(3) .
C1 H2A 0.95 .
C4 C7 1.338(9) .
C4 C5 1.374(9) .
C4 H4 0.95 .
C5 C6 1.393(5) .
C5 H5 0.95 .
C6 C1 1.198(5) 2_866
C6 H6 0.95 .
C7 O1 1.341(4) .
O1 H1 0.87(5) .
C8 C9B 1.348(7) .
C8 C12B 1.376(6) .
C8 C12A 1.392(6) .
C8 C9A 1.407(7) .
C8 C13 1.509(3) .
C9A C10A 1.401(8) .
C9A H9A 0.95 .
C10A N1 1.373(10) .
C10A H10A 0.95 .
C11A N1 1.288(10) .
C11A C12A 1.388(7) .
C11A H11A 0.95 .
C12A H12A 0.95 .
C9B C10B 1.372(7) .
C9B H9B 0.95 .
C10B N1 1.306(9) .
C10B H10B 0.95 .
C11B N1 1.372(11) .
C11B C12B 1.383(8) .
C11B H11B 0.95 .
C12B H12B 0.95 .
C13 O4 1.218(3) .
C13 N2 1.357(3) .
C14 N3 1.294(3) .
C14 C21 1.483(3) .
C14 C15 1.497(3) .
C15 C16 1.384(3) .
C15 C20 1.392(3) .
C16 C17 1.384(3) .
C16 H16 0.95 .
C17 C18 1.367(4) .
C17 H17 0.95 .
C18 C19 1.353(4) .
C18 H18 0.95 .
C19 C20 1.383(4) .
C19 H19 0.95 .
C20 H20 0.95 .
C21 C26 1.382(3) .
C21 C22 1.389(3) .
C22 C23 1.385(3) .
C22 H22 0.95 .
C23 C24 1.377(3) .
C23 H23 0.95 .
C24 C25 1.382(3) .
C24 H24 0.95 .
C25 C26 1.387(3) .
C25 H25 0.95 .
C26 H26 0.95 .
N2 N3 1.376(2) .
N2 H2 0.89(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
O1 H1 N1 0.87(5) 1.87(5) 2.744(3) 177(4)
C10A H10A O2 0.95 2.84 3.498(11) 127
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_4
C7 C4 C5 C6 -0.1(2) . .
C4 C5 C6 C1 -0.8(4) . 2_866
C5 C4 C7 O1 -173.9(2) . .
C5 C4 C7 C1 -0.6(3) . .
C1 C1 C7 C4 2.0(3) 2_866 .
C1 C1 C7 O1 175.3(2) 2_866 .
C9B C8 C9A C10A 88.6(16) . .
C12B C8 C9A C10A -25.5(3) . .
C12A C8 C9A C10A 0.5(2) . .
C13 C8 C9A C10A -179.8(2) . .
C8 C9A C10A N1 0.4(2) . .
N1 C11A C12A C8 0.3(7) . .
C9B C8 C12A C11A -26.4(5) . .
C12B C8 C12A C11A 91.0(16) . .
C9A C8 C12A C11A -0.8(5) . .
C13 C8 C12A C11A 179.4(3) . .
C12B C8 C9B C10B 0.2(2) . .
C12A C8 C9B C10B 24.9(3) . .
C9A C8 C9B C10B -77.2(15) . .
C13 C8 C9B C10B 178.3(2) . .
C8 C9B C10B N1 1.1(3) . .
C9B C8 C12B C11B -0.2(5) . .
C12A C8 C12B C11B -73.9(16) . .
C9A C8 C12B C11B 25.0(5) . .
C13 C8 C12B C11B -178.3(3) . .
N1 C11B C12B C8 -1.0(7) . .
C9B C8 C13 O4 -147.9(3) . .
C12B C8 C13 O4 30.2(3) . .
C12A C8 C13 O4 3.4(3) . .
C9A C8 C13 O4 -176.3(3) . .
C9B C8 C13 N2 31.7(3) . .
C12B C8 C13 N2 -150.2(3) . .
C12A C8 C13 N2 -177.0(2) . .
C9A C8 C13 N2 3.3(3) . .
N3 C14 C15 C16 -71.4(3) . .
C21 C14 C15 C16 107.7(2) . .
N3 C14 C15 C20 107.8(2) . .
C21 C14 C15 C20 -73.1(3) . .
C20 C15 C16 C17 1.0(3) . .
C14 C15 C16 C17 -179.84(18) . .
C15 C16 C17 C18 -0.7(3) . .
C16 C17 C18 C19 0.1(4) . .
C17 C18 C19 C20 0.4(4) . .
C18 C19 C20 C15 -0.1(4) . .
C16 C15 C20 C19 -0.6(4) . .
C14 C15 C20 C19 -179.8(2) . .
N3 C14 C21 C26 -15.1(3) . .
C15 C14 C21 C26 165.77(19) . .
N3 C14 C21 C22 163.03(19) . .
C15 C14 C21 C22 -16.1(3) . .
C26 C21 C22 C23 1.2(3) . .
C14 C21 C22 C23 -177.0(2) . .
C21 C22 C23 C24 0.0(4) . .
C22 C23 C24 C25 -0.7(4) . .
C23 C24 C25 C26 0.3(4) . .
C22 C21 C26 C25 -1.7(3) . .
C14 C21 C26 C25 176.5(2) . .
C24 C25 C26 C21 0.9(4) . .
C12A C11A N1 C10B 24.2(6) . .
C12A C11A N1 C11B -77.8(18) . .
C12A C11A N1 C10A 0.8(7) . .
C9B C10B N1 C11A -26.4(5) . .
C9B C10B N1 C11B -2.1(5) . .
C9B C10B N1 C10A 99.5(15) . .
C12B C11B N1 C11A 88.6(19) . .
C12B C11B N1 C10B 2.0(6) . .
C12B C11B N1 C10A -24.7(6) . .
C9A C10A N1 C11A -1.1(5) . .
C9A C10A N1 C10B -65.3(14) . .
C9A C10A N1 C11B 23.8(4) . .
O4 C13 N2 N3 2.6(3) . .
C8 C13 N2 N3 -176.95(15) . .
C21 C14 N3 N2 179.60(15) . .
C15 C14 N3 N2 -1.3(3) . .
C13 N2 N3 C14 179.43(16) . .
