#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:55:15 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/89/1568908.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_1568908
loop_
_publ_author_name
'Athiyarath, Vignesh'
'Mathew, Liby Ann'
'Zhao, Yakai'
'Khazeber, Ravichandran'
'Ramamurty, Upadrasta'
'Sureshan, Kana M.'
_publ_section_title
;
 Rational design and topochemical synthesis of polymorphs of a polymer.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              5132
_journal_page_last               5140
_journal_paper_doi               10.1039/d3sc00053b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C15 H24 N6 O3, H2 O'
_chemical_formula_sum            'C15 H26 N6 O4'
_chemical_formula_weight         354.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-20 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.215(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.887(3)
_cell_length_b                   8.7802(12)
_cell_length_c                   12.944(2)
_cell_measurement_reflns_used    4868
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.40
_cell_volume                     1931.0(5)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34282
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.611
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      1.218
_exptl_crystal_density_method    NONE
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0500
_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)+(0.0645P)²+0.6916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2370
_reflns_number_total             3411
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00053b2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1568906--1568910.cif.'
_cod_original_cell_volume        1930.9(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568908
_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   0.991
_shelx_estimated_absorpt_t_max   0.995
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.12827(14) 0.3670(3) 0.35795(18) 0.0506(6) Uani 1 1 d . . . . .
C2 C 0.04752(17) 0.3100(5) 0.2902(3) 0.0992(12) Uani 1 1 d . . . . .
H2A H 0.045631 0.201114 0.295995 0.149 Uiso 1 1 calc R U . . .
H2B H 0.038012 0.337922 0.215526 0.149 Uiso 1 1 calc R U . . .
H2C H 0.007945 0.354820 0.316467 0.149 Uiso 1 1 calc R U . . .
C3 C 0.1332(2) 0.5396(3) 0.3532(3) 0.0805(9) Uani 1 1 d . . . . .
H3A H 0.094533 0.584115 0.381462 0.121 Uiso 1 1 calc R U . . .
H3B H 0.123289 0.571178 0.279135 0.121 Uiso 1 1 calc R U . . .
H3C H 0.184713 0.572468 0.396041 0.121 Uiso 1 1 calc R U . . .
C4 C 0.19050(13) 0.3020(2) 0.31187(18) 0.0402(5) Uani 1 1 d . . . . .
C5 C 0.31329(13) 0.1598(2) 0.33918(17) 0.0393(5) Uani 1 1 d . . . . .
C6 C 0.38242(15) 0.1173(3) 0.43757(19) 0.0536(6) Uani 1 1 d . . . . .
H6A H 0.398906 0.204895 0.483400 0.080 Uiso 1 1 calc R U . . .
H6B H 0.425230 0.082073 0.413940 0.080 Uiso 1 1 calc R U . . .
H6C H 0.366843 0.037895 0.477586 0.080 Uiso 1 1 calc R U . . .
C7 C 0.28136(17) 0.0198(3) 0.2697(2) 0.0583(7) Uani 1 1 d . . . . .
H7A H 0.261336 -0.051323 0.310895 0.088 Uiso 1 1 calc R U . . .
H7B H 0.322863 -0.027182 0.248713 0.088 Uiso 1 1 calc R U . . .
H7C H 0.239781 0.049806 0.205864 0.088 Uiso 1 1 calc R U . . .
C8 C 0.34178(12) 0.2782(2) 0.27106(16) 0.0359(5) Uani 1 1 d . . . . .
C9 C 0.39392(13) 0.5422(2) 0.27423(17) 0.0410(5) Uani 1 1 d . . . . .
C10 C 0.46982(15) 0.4923(3) 0.2531(2) 0.0601(7) Uani 1 1 d . . . . .
H10A H 0.504287 0.445310 0.317338 0.090 Uiso 1 1 calc R U . . .
H10B H 0.495309 0.579621 0.234535 0.090 Uiso 1 1 calc R U . . .
H10C H 0.457475 0.420697 0.194092 0.090 Uiso 1 1 calc R U . . .
C11 C 0.41249(18) 0.6666(3) 0.3616(2) 0.0658(8) Uani 1 1 d . . . . .
H11A H 0.364966 0.696015 0.375922 0.099 Uiso 1 1 calc R U . . .
H11B H 0.434530 0.753392 0.336572 0.099 Uiso 1 1 calc R U . . .
H11C H 0.449600 0.628293 0.427203 0.099 Uiso 1 1 calc R U . . .
C12 C 0.33825(15) 0.6115(3) 0.17060(19) 0.0488(6) Uani 1 1 d . . . . .
C13 C 0.2088(4) 0.6259(11) 0.0365(6) 0.0829(19) Uani 0.774(7) 1 d . . P A 1
H13A H 0.225607 0.726046 0.021055 0.099 Uiso 0.774(7) 1 calc R U P A 1
H13B H 0.210410 0.558292 -0.022003 0.099 Uiso 0.774(7) 1 calc R U P A 1
C14 C 0.1301(4) 0.6351(8) 0.0395(5) 0.099(3) Uani 0.774(7) 1 d . . P A 1
C15 C 0.0645(5) 0.6301(10) 0.0308(5) 0.174(4) Uani 0.774(7) 1 d . . P A 1
H15 H 0.011199 0.625924 0.023784 0.209 Uiso 0.774(7) 1 calc R U P A 1
C13' C 0.2024(12) 0.6892(16) 0.0786(15) 0.064(5) Uani 0.226(7) 1 d D . P A 2
H13C H 0.169735 0.721003 0.122019 0.077 Uiso 0.226(7) 1 calc R U P A 2
H13D H 0.227795 0.777904 0.059894 0.077 Uiso 0.226(7) 1 calc R U P A 2
C14' C 0.1605(19) 0.6157(19) -0.0097(17) 0.098(9) Uani 0.226(7) 1 d D . P A 2
C15' C 0.1300(13) 0.568(2) -0.1010(18) 0.143(10) Uani 0.226(7) 1 d D . P A 2
H15' H 0.106543 0.531448 -0.171107 0.172 Uiso 0.226(7) 1 calc R U P A 2
N1 N 0.0770(2) 0.4181(4) 0.5786(2) 0.1233(14) Uani 1 1 d . . . . .
N2 N 0.10890(14) 0.3707(3) 0.52338(18) 0.0735(7) Uani 1 1 d . . . . .
N3 N 0.14745(13) 0.3122(3) 0.47227(17) 0.0672(7) Uani 1 1 d . . . . .
N4 N 0.25164(10) 0.22694(19) 0.37803(14) 0.0397(4) Uani 1 1 d . . . . .
H4 H 0.255136 0.217510 0.445515 0.048 Uiso 1 1 calc R U . . .
N5 N 0.35772(10) 0.41649(17) 0.31644(13) 0.0351(4) Uani 1 1 d . . . . .
H5 H 0.345808 0.432924 0.374904 0.042 Uiso 1 1 calc R U . . .
N6 N 0.26331(13) 0.5701(3) 0.13903(18) 0.0707(7) Uani 1 1 d D . . . .
H6 H 0.246495 0.509719 0.179200 0.085 Uiso 1 1 calc R U . A 1
O1 O 0.18322(9) 0.32425(18) 0.21543(12) 0.0500(4) Uani 1 1 d . . . . .
O2 O 0.35155(10) 0.24451(16) 0.18430(12) 0.0489(4) Uani 1 1 d . . . . .
O3 O 0.36326(12) 0.7083(2) 0.12107(15) 0.0714(6) Uani 1 1 d . . . . .
O1' O 0.33928(13) 1.0063(2) 0.02958(13) 0.0648(5) Uani 1 1 d D . . . .
H1A H 0.3467(17) 0.915(2) 0.059(2) 0.090(10) Uiso 1 1 d D . . . .
H1B H 0.3419(19) 1.069(3) 0.085(2) 0.102(11) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 C1 C3 111.3(2) . . ?
N3 C1 C2 110.4(2) . . ?
C3 C1 C2 111.2(3) . . ?
N3 C1 C4 107.28(19) . . ?
C3 C1 C4 107.4(2) . . ?
C2 C1 C4 109.2(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 N4 122.4(2) . . ?
O1 C4 C1 118.5(2) . . ?
N4 C4 C1 119.03(19) . . ?
N4 C5 C6 108.23(17) . . ?
N4 C5 C7 110.00(18) . . ?
C6 C5 C7 110.68(19) . . ?
N4 C5 C8 109.92(16) . . ?
C6 C5 C8 108.42(18) . . ?
C7 C5 C8 109.56(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 N5 123.28(19) . . ?
O2 C8 C5 121.74(18) . . ?
N5 C8 C5 114.93(17) . . ?
N5 C9 C12 112.62(18) . . ?
N5 C9 C10 111.74(17) . . ?
C12 C9 C10 109.19(19) . . ?
N5 C9 C11 106.26(16) . . ?
C12 C9 C11 107.22(19) . . ?
C10 C9 C11 109.7(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 N6 121.8(2) . . ?
O3 C12 C9 119.4(2) . . ?
N6 C12 C9 118.8(2) . . ?
C14 C13 N6 112.3(4) . . ?
C14 C13 H13A 109.2 . . ?
N6 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
N6 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 171.2(11) . . ?
C14 C15 H15 180.0 . . ?
C14' C13' N6 103.2(16) . . ?
C14' C13' H13C 111.1 . . ?
N6 C13' H13C 111.1 . . ?
C14' C13' H13D 111.1 . . ?
N6 C13' H13D 111.1 . . ?
H13C C13' H13D 109.1 . . ?
C15' C14' C13' 167(3) . . ?
C14' C15' H15' 180.0 . . ?
N1 N2 N3 173.9(3) . . ?
N2 N3 C1 114.3(2) . . ?
C4 N4 C5 122.05(17) . . ?
C4 N4 H4 119.0 . . ?
C5 N4 H4 119.0 . . ?
C8 N5 C9 125.16(16) . . ?
C8 N5 H5 117.4 . . ?
C9 N5 H5 117.4 . . ?
C12 N6 C13 120.7(4) . . ?
C12 N6 C13' 117.3(8) . . ?
C12 N6 H6 119.6 . . ?
C13 N6 H6 119.6 . . ?
H1A O1' H1B 104(2) . . ?
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
C1 N3 1.491(3) . ?
C1 C3 1.520(4) . ?
C1 C2 1.521(4) . ?
C1 C4 1.528(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 O1 1.230(2) . ?
C4 N4 1.334(3) . ?
C5 N4 1.471(3) . ?
C5 C6 1.518(3) . ?
C5 C7 1.524(3) . ?
C5 C8 1.549(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 O2 1.226(2) . ?
C8 N5 1.340(3) . ?
C9 N5 1.469(3) . ?
C9 C12 1.525(3) . ?
C9 C10 1.530(3) . ?
C9 C11 1.533(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O3 1.230(3) . ?
C12 N6 1.324(3) . ?
C13 C14 1.421(9) . ?
C13 N6 1.465(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.144(8) . ?
C15 H15 0.9300 . ?
C13' C14' 1.322(18) . ?
C13' N6 1.536(14) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C14' C15' 1.211(16) . ?
C15' H15' 0.9300 . ?
N1 N2 1.124(3) . ?
N2 N3 1.209(3) . ?
N4 H4 0.8600 . ?
N5 H5 0.8600 . ?
N6 H6 0.8600 . ?
O1' H1A 0.880(17) . ?
O1' H1B 0.893(17) . ?
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
C7 H7C O1 0.96 2.63 3.154(3) 114.6 . yes
C10 H10C O2 0.96 2.42 2.970(3) 116.3 . yes
N5 H5 O1' 0.86 2.11 2.958(2) 168.4 4_576 yes
N6 H6^a O1 0.86 2.12 2.928(3) 156.9 . yes
O1' H1A O3 0.880(17) 1.969(17) 2.848(2) 178(3) . yes
O1' H1B O2 0.893(17) 1.980(17) 2.857(2) 167(3) 1_565 yes
C7 H7C O1 0.96 2.63 3.154(3) 114.6 . yes
C10 H10C O2 0.96 2.42 2.970(3) 116.3 . yes
N5 H5 O1' 0.86 2.11 2.958(2) 168.4 4_576 yes
N6 H6^a O1 0.86 2.12 2.928(3) 156.9 . yes
O1' H1A O3 0.880(17) 1.969(17) 2.848(2) 178(3) . yes
O1' H1B O2 0.893(17) 1.980(17) 2.857(2) 167(3) 1_565 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
N3 C1 C4 O1 175.1(2) . . . . ?
C3 C1 C4 O1 -65.1(3) . . . . ?
C2 C1 C4 O1 55.5(3) . . . . ?
N3 C1 C4 N4 -6.6(3) . . . . ?
C3 C1 C4 N4 113.1(2) . . . . ?
C2 C1 C4 N4 -126.2(2) . . . . ?
N4 C5 C8 O2 -135.2(2) . . . . ?
C6 C5 C8 O2 106.6(2) . . . . ?
C7 C5 C8 O2 -14.3(3) . . . . ?
N4 C5 C8 N5 47.4(2) . . . . ?
C6 C5 C8 N5 -70.7(2) . . . . ?
C7 C5 C8 N5 168.38(19) . . . . ?
N5 C9 C12 O3 -173.3(2) . . . . ?
C10 C9 C12 O3 -48.6(3) . . . . ?
C11 C9 C12 O3 70.1(3) . . . . ?
N5 C9 C12 N6 9.4(3) . . . . ?
C10 C9 C12 N6 134.2(2) . . . . ?
C11 C9 C12 N6 -107.1(3) . . . . ?
N6 C13' C14' C15' -108(13) . . . . ?
C3 C1 N3 N2 53.8(3) . . . . ?
C2 C1 N3 N2 -70.2(3) . . . . ?
C4 C1 N3 N2 171.0(2) . . . . ?
O1 C4 N4 C5 -2.5(3) . . . . ?
C1 C4 N4 C5 179.30(18) . . . . ?
C6 C5 N4 C4 166.71(19) . . . . ?
C7 C5 N4 C4 -72.3(2) . . . . ?
C8 C5 N4 C4 48.5(2) . . . . ?
O2 C8 N5 C9 -4.7(3) . . . . ?
C5 C8 N5 C9 172.64(18) . . . . ?
C12 C9 N5 C8 71.8(3) . . . . ?
C10 C9 N5 C8 -51.6(3) . . . . ?
C11 C9 N5 C8 -171.1(2) . . . . ?
O3 C12 N6 C13 6.8(6) . . . . ?
C9 C12 N6 C13 -176.0(4) . . . . ?
O3 C12 N6 C13' -28.8(10) . . . . ?
C9 C12 N6 C13' 148.4(10) . . . . ?
C14 C13 N6 C12 -151.2(7) . . . . ?
C14' C13' N6 C12 129(2) . . . . ?
