#------------------------------------------------------------------------------
#$Date: 2022-01-13 04:00:23 +0200 (Thu, 13 Jan 2022) $
#$Revision: 272021 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/41/7244195.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_7244195
loop_
_publ_author_name
'Ganai, Ab Majeed'
'Pathan, Tabasum Khan'
'Sayyad, Nisar'
'Kushwaha, Babita'
'Kushwaha, Narva Deshwar'
'Tzakos, Andreas G.'
'Karpoormath, Rajshekhar'
_publ_section_title
;
 DBU mediated one-pot synthesis of triazolo triazines via Dimroth type
 rearrangement
;
_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              2102
_journal_page_last               2106
_journal_paper_doi               10.1039/D1RA07749J
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C20 H25 N7 O4'
_chemical_formula_sum            'C20 H25 N7 O4'
_chemical_formula_weight         427.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-12-29 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.964(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.320(3)
_cell_length_b                   12.339(3)
_cell_length_c                   15.403(4)
_cell_measurement_reflns_used    7223
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.53
_cell_volume                     2022.2(9)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13314
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.173
_diffrn_reflns_theta_min         1.950
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0937 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.8525.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0384
_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)+(0.0522P)²+0.6921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3230
_reflns_number_total             3995
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra07749j2.cif
_cod_data_source_block           20zs_rk_a2_aldol_ipa_0m
_cod_original_cell_volume        2022.3(9)
_cod_database_code               7244195
_shelx_shelxl_version_number     2016/6
_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_max   0.992
_shelx_estimated_absorpt_t_min   0.977
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C19(H19A,
 H19B), C18(H18A,H18B), C17(H17A,H17B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O2 O 0.56288(10) 0.66463(9) 0.30060(7) 0.0312(3) Uani 1 1 d . . . . .
O1 O 0.55988(10) 0.84906(9) 0.21131(7) 0.0345(3) Uani 1 1 d . . . . .
N3 N 0.38377(10) 0.44745(10) 0.41540(7) 0.0228(3) Uani 1 1 d . . . . .
O4 O 0.66225(11) 0.16077(10) 0.34168(8) 0.0414(3) Uani 1 1 d . . . . .
O3 O 0.04361(12) 0.13284(10) 0.60502(9) 0.0441(3) Uani 1 1 d . . . . .
N2 N 0.43109(11) 0.52410(10) 0.37017(8) 0.0244(3) Uani 1 1 d . . . . .
N1 N 0.28689(11) 0.59946(10) 0.42631(8) 0.0259(3) Uani 1 1 d . . . . .
N4 N 0.33737(11) 0.28098(10) 0.46310(8) 0.0264(3) Uani 1 1 d . . . . .
N5 N 0.23203(11) 0.43924(10) 0.49160(8) 0.0276(3) Uani 1 1 d . . . . .
N7 N 0.18847(12) 0.26804(10) 0.53258(9) 0.0294(3) Uani 1 1 d . . . . .
N6 N 0.48265(12) 0.28602(10) 0.38962(9) 0.0313(3) Uani 1 1 d . . . . .
C9 C 0.36945(13) 0.61207(12) 0.37934(9) 0.0236(3) Uani 1 1 d . . . . .
C10 C 0.29642(13) 0.49518(12) 0.44816(9) 0.0239(3) Uani 1 1 d . . . . .
C11 C 0.40214(13) 0.33724(12) 0.42212(9) 0.0240(3) Uani 1 1 d . . . . .
C12 C 0.25556(13) 0.33305(12) 0.49565(9) 0.0253(3) Uani 1 1 d . . . . .
C7 C 0.46994(13) 0.73805(12) 0.29541(9) 0.0255(3) Uani 1 1 d . . . . .
C6 C 0.47067(13) 0.83837(12) 0.25248(9) 0.0275(3) Uani 1 1 d . . . . .
C8 C 0.38139(13) 0.71739(11) 0.33811(9) 0.0241(3) Uani 1 1 d . . . . .
C3 C 0.29727(14) 0.80002(13) 0.33995(10) 0.0298(3) Uani 1 1 d . . . . .
H3 H 0.236907 0.787565 0.369136 0.036 Uiso 1 1 calc R U . . .
C5 C 0.38697(14) 0.91842(13) 0.25538(10) 0.0311(3) Uani 1 1 d . . . . .
H5 H 0.388025 0.986588 0.226990 0.037 Uiso 1 1 calc R U . . .
C4 C 0.30129(15) 0.89888(13) 0.29993(11) 0.0334(4) Uani 1 1 d . . . . .
H4 H 0.244714 0.954494 0.302819 0.040 Uiso 1 1 calc R U . . .
C20 C 0.55042(15) 0.33197(14) 0.33241(11) 0.0334(4) Uani 1 1 d . . . . .
H20A H 0.564568 0.410353 0.345569 0.040 Uiso 1 1 calc R U . . .
H20B H 0.499414 0.323418 0.266291 0.040 Uiso 1 1 calc R U . . .
C13 C 0.22932(15) 0.15749(13) 0.56225(12) 0.0345(4) Uani 1 1 d . . . . .
H13A H 0.287997 0.158428 0.626850 0.041 Uiso 1 1 calc R U . . .
H13B H 0.274407 0.127167 0.522859 0.041 Uiso 1 1 calc R U . . .
C1 C 0.56895(16) 0.95223(14) 0.17145(11) 0.0377(4) Uani 1 1 d . . . . .
H1A H 0.487935 0.970438 0.124601 0.057 Uiso 1 1 calc R U . . .
H1B H 0.633831 0.949084 0.142638 0.057 Uiso 1 1 calc R U . . .
H1C H 0.591299 1.007778 0.219832 0.057 Uiso 1 1 calc R U . . .
C14 C 0.11872(16) 0.08774(14) 0.55554(12) 0.0376(4) Uani 1 1 d . . . . .
H14A H 0.066279 0.079015 0.489752 0.045 Uiso 1 1 calc R U . . .
H14B H 0.148588 0.015022 0.580699 0.045 Uiso 1 1 calc R U . . .
C16 C 0.10752(17) 0.31369(14) 0.57855(12) 0.0387(4) Uani 1 1 d . . . . .
H16A H 0.073923 0.384272 0.550249 0.046 Uiso 1 1 calc R U . . .
H16B H 0.156247 0.326008 0.644636 0.046 Uiso 1 1 calc R U . . .
C19 C 0.67447(16) 0.27563(14) 0.35220(13) 0.0408(4) Uani 1 1 d . . . . .
H19A H 0.716180 0.303991 0.309894 0.049 Uiso 1 1 calc R U . . .
H19B H 0.728944 0.292568 0.416175 0.049 Uiso 1 1 calc R U . . .
C18 C 0.60452(18) 0.11990(15) 0.40292(13) 0.0464(5) Uani 1 1 d . . . . .
H18A H 0.658453 0.136121 0.467187 0.056 Uiso 1 1 calc R U . . .
H18B H 0.597067 0.040155 0.396212 0.056 Uiso 1 1 calc R U . . .
C2 C 0.5475(2) 0.60610(15) 0.21760(13) 0.0482(5) Uani 1 1 d . . . . .
H2A H 0.546896 0.656940 0.168564 0.072 Uiso 1 1 calc R U . . .
H2B H 0.467876 0.566246 0.199097 0.072 Uiso 1 1 calc R U . . .
H2C H 0.617205 0.554915 0.228108 0.072 Uiso 1 1 calc R U . . .
C17 C 0.47706(19) 0.16732(14) 0.38556(16) 0.0514(5) Uani 1 1 d . . . . .
H17A H 0.420024 0.144239 0.323955 0.062 Uiso 1 1 calc R U . . .
H17B H 0.442560 0.139867 0.432397 0.062 Uiso 1 1 calc R U . . .
C15 C 0.00150(17) 0.23734(16) 0.56972(15) 0.0487(5) Uani 1 1 d . . . . .
H15A H -0.051593 0.267556 0.603296 0.058 Uiso 1 1 calc R U . . .
H15B H -0.051129 0.230940 0.503756 0.058 Uiso 1 1 calc R 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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O2 C2 115.23(13) . . ?
C6 O1 C1 117.13(13) . . ?
C10 N3 N2 109.83(11) . . ?
C11 N3 N2 129.68(12) . . ?
C11 N3 C10 120.11(12) . . ?
C18 O4 C19 109.14(13) . . ?
C15 O3 C14 109.39(13) . . ?
C9 N2 N3 101.40(11) . . ?
C10 N1 C9 103.47(12) . . ?
C11 N4 C12 119.32(13) . . ?
C12 N5 C10 113.34(12) . . ?
C12 N7 C13 121.34(12) . . ?
C12 N7 C16 120.86(13) . . ?
C16 N7 C13 113.26(12) . . ?
C11 N6 C20 127.24(13) . . ?
C11 N6 C17 117.55(13) . . ?
C20 N6 C17 112.62(13) . . ?
N2 C9 N1 116.23(13) . . ?
N2 C9 C8 123.24(13) . . ?
N1 C9 C8 120.44(13) . . ?
N1 C10 N3 109.06(12) . . ?
N1 C10 N5 128.12(13) . . ?
N5 C10 N3 122.78(13) . . ?
N4 C11 N3 117.59(13) . . ?
N4 C11 N6 119.46(13) . . ?
N6 C11 N3 122.95(13) . . ?
N5 C12 N4 126.77(13) . . ?
N5 C12 N7 117.98(13) . . ?
N7 C12 N4 115.20(13) . . ?
O2 C7 C6 118.84(13) . . ?
O2 C7 C8 120.79(13) . . ?
C8 C7 C6 120.19(14) . . ?
O1 C6 C7 115.25(13) . . ?
O1 C6 C5 124.67(14) . . ?
C5 C6 C7 120.07(14) . . ?
C7 C8 C9 123.38(13) . . ?
C7 C8 C3 118.56(13) . . ?
C3 C8 C9 118.04(13) . . ?
C8 C3 H3 119.7 . . ?
C4 C3 C8 120.64(14) . . ?
C4 C3 H3 119.7 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.70(14) . . ?
C4 C5 H5 120.2 . . ?
C3 C4 C5 120.79(15) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N6 C20 H20A 109.6 . . ?
N6 C20 H20B 109.6 . . ?
N6 C20 C19 110.12(14) . . ?
H20A C20 H20B 108.2 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
N7 C13 H13A 109.6 . . ?
N7 C13 H13B 109.6 . . ?
N7 C13 C14 110.35(14) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C14 C13 112.01(14) . . ?
O3 C14 H14A 109.2 . . ?
O3 C14 H14B 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N7 C16 H16A 109.8 . . ?
N7 C16 H16B 109.8 . . ?
N7 C16 C15 109.41(15) . . ?
H16A C16 H16B 108.2 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
O4 C19 C20 112.87(14) . . ?
O4 C19 H19A 109.0 . . ?
O4 C19 H19B 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
O4 C18 H18A 109.1 . . ?
O4 C18 H18B 109.1 . . ?
O4 C18 C17 112.32(15) . . ?
H18A C18 H18B 107.9 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 C17 C18 111.01(15) . . ?
N6 C17 H17A 109.4 . . ?
N6 C17 H17B 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
O3 C15 C16 112.58(15) . . ?
O3 C15 H15A 109.1 . . ?
O3 C15 H15B 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
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
O2 C7 1.3699(18) . ?
O2 C2 1.426(2) . ?
O1 C6 1.3699(18) . ?
O1 C1 1.4323(19) . ?
N3 N2 1.3863(16) . ?
N3 C10 1.3857(18) . ?
N3 C11 1.3742(19) . ?
O4 C19 1.428(2) . ?
O4 C18 1.411(2) . ?
O3 C14 1.434(2) . ?
O3 C15 1.417(2) . ?
N2 C9 1.3239(19) . ?
N1 C9 1.3722(18) . ?
N1 C10 1.3251(19) . ?
N4 C11 1.3168(18) . ?
N4 C12 1.3562(19) . ?
N5 C10 1.3373(18) . ?
N5 C12 1.334(2) . ?
N7 C12 1.3561(19) . ?
N7 C13 1.463(2) . ?
N7 C16 1.450(2) . ?
N6 C11 1.3388(19) . ?
N6 C20 1.4657(19) . ?
N6 C17 1.466(2) . ?
C9 C8 1.473(2) . ?
C7 C6 1.405(2) . ?
C7 C8 1.397(2) . ?
C6 C5 1.380(2) . ?
C8 C3 1.402(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(2) . ?
C4 H4 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.502(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.494(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.495(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.494(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
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
C20 H20A N2 0.99 2.19 2.884(2) 126.1 .
C13 H13A O2 0.99 2.75 3.379(2) 121.7 3_666
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
O2 C7 C6 O1 6.04(19) . . . . ?
O2 C7 C6 C5 -172.68(13) . . . . ?
O2 C7 C8 C9 -8.9(2) . . . . ?
O2 C7 C8 C3 172.72(12) . . . . ?
O1 C6 C5 C4 -179.33(13) . . . . ?
N3 N2 C9 N1 0.07(15) . . . . ?
N3 N2 C9 C8 -176.73(12) . . . . ?
O4 C18 C17 N6 -55.6(2) . . . . ?
N2 N3 C10 N1 -0.53(15) . . . . ?
N2 N3 C10 N5 177.37(12) . . . . ?
N2 N3 C11 N4 -174.38(12) . . . . ?
N2 N3 C11 N6 6.0(2) . . . . ?
N2 C9 C8 C7 -8.2(2) . . . . ?
N2 C9 C8 C3 170.10(13) . . . . ?
N1 C9 C8 C7 175.10(12) . . . . ?
N1 C9 C8 C3 -6.56(19) . . . . ?
N7 C13 C14 O3 -54.25(18) . . . . ?
N7 C16 C15 O3 56.6(2) . . . . ?
N6 C20 C19 O4 54.71(19) . . . . ?
C9 N1 C10 N3 0.52(14) . . . . ?
C9 N1 C10 N5 -177.23(13) . . . . ?
C9 C8 C3 C4 -177.91(13) . . . . ?
C10 N3 N2 C9 0.27(13) . . . . ?
C10 N3 C11 N4 -2.23(19) . . . . ?
C10 N3 C11 N6 178.20(12) . . . . ?
C10 N1 C9 N2 -0.38(16) . . . . ?
C10 N1 C9 C8 176.51(12) . . . . ?
C10 N5 C12 N4 1.7(2) . . . . ?
C10 N5 C12 N7 -175.48(12) . . . . ?
C11 N3 N2 C9 173.06(13) . . . . ?
C11 N3 C10 N1 -174.11(12) . . . . ?
C11 N3 C10 N5 3.79(19) . . . . ?
C11 N4 C12 N5 -0.4(2) . . . . ?
C11 N4 C12 N7 176.82(12) . . . . ?
C11 N6 C20 C19 149.36(15) . . . . ?
C11 N6 C17 C18 -146.64(15) . . . . ?
C12 N4 C11 N3 0.65(19) . . . . ?
C12 N4 C11 N6 -179.77(13) . . . . ?
C12 N5 C10 N3 -3.32(19) . . . . ?
C12 N5 C10 N1 174.15(14) . . . . ?
C12 N7 C13 C14 -152.05(14) . . . . ?
C12 N7 C16 C15 151.47(15) . . . . ?
C7 C6 C5 C4 -0.7(2) . . . . ?
C7 C8 C3 C4 0.5(2) . . . . ?
C6 C7 C8 C9 176.00(13) . . . . ?
C6 C7 C8 C3 -2.3(2) . . . . ?
C6 C5 C4 C3 -1.1(2) . . . . ?
C8 C7 C6 O1 -178.81(12) . . . . ?
C8 C7 C6 C5 2.5(2) . . . . ?
C8 C3 C4 C5 1.2(2) . . . . ?
C20 N6 C11 N3 -8.7(2) . . . . ?
C20 N6 C11 N4 171.69(14) . . . . ?
C20 N6 C17 C18 50.3(2) . . . . ?
C13 N7 C12 N4 19.0(2) . . . . ?
C13 N7 C12 N5 -163.52(13) . . . . ?
C13 N7 C16 C15 -52.10(19) . . . . ?
C1 O1 C6 C7 -176.40(13) . . . . ?
C1 O1 C6 C5 2.3(2) . . . . ?
C14 O3 C15 C16 -59.8(2) . . . . ?
C16 N7 C12 N4 173.48(13) . . . . ?
C16 N7 C12 N5 -9.0(2) . . . . ?
C16 N7 C13 C14 51.65(18) . . . . ?
C19 O4 C18 C17 59.6(2) . . . . ?
C18 O4 C19 C20 -59.59(19) . . . . ?
C2 O2 C7 C6 -78.14(17) . . . . ?
C2 O2 C7 C8 106.74(15) . . . . ?
C17 N6 C11 N3 -169.01(15) . . . . ?
C17 N6 C11 N4 11.4(2) . . . . ?
C17 N6 C20 C19 -49.57(19) . . . . ?
C15 O3 C14 C13 58.41(18) . . . . ?
