#------------------------------------------------------------------------------
#$Date: 2023-10-06 02:47:42 +0200 (Fri 06 de Oct de 2023) $
#$Revision: 286801 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/95/7159521.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_7159521
loop_
_publ_author_name
'Wagh, Mahendra A.'
'Shinde, Dinesh R.'
'Gamidi, Rama Krishna'
'Sanjayan, Gangadhar J.'
_publ_section_title
;
 2-Amino-5-methylene-pyrimidine-4,6-dione-based Janus G-C nucleobase as a
 versatile building block for self-assembly.
;
_journal_issue                   34
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6914
_journal_page_last               6918
_journal_paper_doi               10.1039/d3ob01174g
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C21 H37 N5 O2'
_chemical_formula_sum            'C21 H37 N5 O2'
_chemical_formula_weight         391.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-09 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                106.490(5)
_cell_angle_beta                 93.080(5)
_cell_angle_gamma                94.165(5)
_cell_formula_units_Z            2
_cell_length_a                   8.4072(12)
_cell_length_b                   9.8706(14)
_cell_length_c                   13.707(2)
_cell_measurement_reflns_used    7001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.27
_cell_volume                     1084.5(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1629
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56681
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.961
_diffrn_reflns_theta_min         2.161
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1511 before and 0.0865 after correction. The Ratio of minimum to maximum transmission is 0.8329. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0892
_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)+(0.1123P)²+1.0805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2274
_refine_ls_wR_factor_ref         0.2550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3678
_reflns_number_total             5174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob01174g2.cif
_cod_data_source_block           mo_sgn_mhr_2_1_0m_a
_cod_depositor_comments          'Adding full bibliography for 7159521.cif.'
_cod_database_code               7159521
_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   0.996
_shelx_estimated_absorpt_t_min   0.991
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Sof(H20C)=Sof(H20D)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C1AA)=Sof(H1AA)=
 Sof(H1AB)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C0AA)=Sof(H0AA)=Sof(C2AA)=Sof(H2AA)=
 Sof(H2AB)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4AA)=Sof(H4AA)=
 Sof(H4AB)=Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=Sof(C7AA)=Sof(H7AA)=1-FVAR(1)
 Sof(H20A)=Sof(H20B)=Sof(C17)=Sof(H17)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C6AA)=Sof(H6AA)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C17(H17), C0AA(H0AA), C6AA(H6AA), C7AA(H7AA)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C20(H20A,H20B), C20(H20C,H20D), C16(H16A,
 H16B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C14(H14A,H14B), C18(H18A,H18B),
 C1AA(H1AA,H1AB), C12(H12A,H12B), C13(H13A,H13B), C2AA(H2AA,H2AB), C4AA(H4AA,
 H4AB), C5AA(H5AA,H5AB)
3.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C15(H15D,H15E,
 H15F), C19(H19A,H19B,H19C), C11(H11A,H11B,H11C), C3AA(H3AA,H3AB,H3AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
N1 N 0.9299(2) 0.1352(2) 0.52362(17) 0.0271(5) Uani 1 1 d . . . . .
N5 N 1.1331(3) 0.2362(2) 0.45481(19) 0.0315(5) Uani 1 1 d . . . . .
N2 N 0.9335(2) 0.3728(2) 0.52236(17) 0.0260(5) Uani 1 1 d . . . . .
O2 O 0.7416(2) 0.51104(19) 0.58551(16) 0.0356(5) Uani 1 1 d . . . . .
O1 O 0.7286(2) 0.0281(2) 0.58361(17) 0.0378(5) Uani 1 1 d . . . . .
N4 N 0.4903(3) 0.4047(2) 0.6480(2) 0.0349(6) Uani 1 1 d . . . . .
N3 N 0.4812(3) 0.1627(3) 0.6440(2) 0.0370(6) Uani 1 1 d . . . . .
C23 C -0.1992(4) 0.4776(6) 0.8801(3) 0.0666(12) Uani 1 1 d . . . . .
H23A H -0.226217 0.396402 0.819433 0.100 Uiso 1 1 calc GR . . . .
H23B H -0.297265 0.519308 0.904326 0.100 Uiso 1 1 calc GR . . . .
H23C H -0.145686 0.445763 0.933891 0.100 Uiso 1 1 calc GR . . . .
C22 C -0.0877(4) 0.5887(5) 0.8532(3) 0.0597(10) Uani 1 1 d . . . . .
H22A H -0.143938 0.624122 0.801358 0.072 Uiso 1 1 calc R . . . .
H22B H -0.059362 0.669942 0.914843 0.072 Uiso 1 1 calc R . . . .
C21 C 0.0646(4) 0.5276(4) 0.8119(3) 0.0493(8) Uani 1 1 d . . . . .
H21A H 0.119903 0.491959 0.863987 0.059 Uiso 1 1 calc R . . . .
H21B H 0.035311 0.445829 0.750730 0.059 Uiso 1 1 calc R . . . .
C20 C 0.1795(4) 0.6338(4) 0.7837(3) 0.0530(9) Uani 1 1 d . . . . .
H20A H 0.189265 0.724365 0.839129 0.064 Uiso 0.687(6) 1 calc R . P A 1
H20B H 0.134461 0.652426 0.721004 0.064 Uiso 0.687(6) 1 calc R . P A 1
H20C H 0.251880 0.682970 0.844869 0.064 Uiso 0.313(6) 1 calc R . P A 2
H20D H 0.116431 0.706098 0.766736 0.064 Uiso 0.313(6) 1 calc R . P A 2
C17 C 0.3486(5) 0.5827(4) 0.7654(3) 0.0281(9) Uani 0.687(6) 1 d . . P A 1
H17 H 0.387383 0.551932 0.825335 0.034 Uiso 0.687(6) 1 calc R . P A 1
C16 C 0.3315(8) 0.4518(7) 0.6692(4) 0.0279(11) Uani 0.687(6) 1 d . . P A 1
H16A H 0.260807 0.374355 0.681304 0.033 Uiso 0.687(6) 1 calc R . P A 1
H16B H 0.283340 0.477457 0.610165 0.033 Uiso 0.687(6) 1 calc R . P A 1
C0BA C 0.5511(3) 0.2800(3) 0.62972(19) 0.0260(5) Uani 1 1 d . . . . .
C5 C 0.3253(3) 0.1301(3) 0.6781(3) 0.0407(7) Uani 1 1 d . . . . .
C7 C 0.1455(10) 0.1688(10) 0.8215(7) 0.090(3) Uani 0.687(6) 1 d . . P A 1
H7A H 0.142435 0.215915 0.895372 0.108 Uiso 0.687(6) 1 calc R . P A 1
H7B H 0.077389 0.218828 0.784569 0.108 Uiso 0.687(6) 1 calc R . P A 1
C8 C 0.0732(9) 0.0199(11) 0.7996(8) 0.097(3) Uani 0.687(6) 1 d . . P A 1
H8A H 0.138330 -0.026355 0.840949 0.116 Uiso 0.687(6) 1 calc R . P A 1
H8B H 0.087708 -0.028355 0.727140 0.116 Uiso 0.687(6) 1 calc R . P A 1
C9 C -0.1076(12) -0.0141(16) 0.8170(8) 0.106(3) Uani 0.687(6) 1 d . . P A 1
H9A H -0.174601 0.020921 0.769277 0.127 Uiso 0.687(6) 1 calc R . P A 1
H9B H -0.130325 -0.118516 0.797200 0.127 Uiso 0.687(6) 1 calc R . P A 1
C10 C -0.1559(10) 0.0381(14) 0.9101(8) 0.116(4) Uani 0.687(6) 1 d . . P A 1
H10A H -0.141062 0.141992 0.929841 0.175 Uiso 0.687(6) 1 calc GR . P A 1
H10B H -0.092777 0.003506 0.958748 0.175 Uiso 0.687(6) 1 calc GR . P A 1
H10C H -0.269287 0.007247 0.910261 0.175 Uiso 0.687(6) 1 calc GR . P A 1
C4 C 0.7098(3) 0.2703(3) 0.58991(19) 0.0248(5) Uani 1 1 d . . . . .
C2 C 0.7851(3) 0.1414(3) 0.56755(19) 0.0264(5) Uani 1 1 d . . . . .
C1 C 0.9978(3) 0.2478(2) 0.50029(18) 0.0235(5) Uani 1 1 d . . . . .
C3 C 0.7923(3) 0.3895(2) 0.56777(19) 0.0256(5) Uani 1 1 d . . . . .
C14 C 0.4412(8) 0.1268(7) 0.8509(4) 0.0656(17) Uani 0.687(6) 1 d . . P A 1
H14A H 0.545439 0.129316 0.820858 0.079 Uiso 0.687(6) 1 calc R . P A 1
H14B H 0.405785 0.026715 0.845076 0.079 Uiso 0.687(6) 1 calc R . P A 1
C15 C 0.4595(9) 0.2151(9) 0.9645(4) 0.117(2) Uani 1 1 d . . . . .
H15A H 0.537993 0.175705 1.001659 0.175 Uiso 0.687(6) 1 calc GR . P A 1
H15B H 0.356049 0.211776 0.993885 0.175 Uiso 0.687(6) 1 calc GR . P A 1
H15C H 0.495902 0.313679 0.969828 0.175 Uiso 0.687(6) 1 calc GR . P A 1
H15D H 0.530503 0.295131 1.007735 0.175 Uiso 0.313(6) 1 calc GR . P A 2
H15E H 0.516600 0.129315 0.948311 0.175 Uiso 0.313(6) 1 calc GR . P A 2
H15F H 0.365419 0.200068 1.000695 0.175 Uiso 0.313(6) 1 calc GR . P A 2
C18 C 0.4675(8) 0.6995(6) 0.7541(5) 0.0358(12) Uani 0.687(6) 1 d . . P A 1
H18A H 0.575893 0.667500 0.758453 0.043 Uiso 0.687(6) 1 calc R . P A 1
H18B H 0.462559 0.783441 0.813699 0.043 Uiso 0.687(6) 1 calc R . P A 1
C19 C 0.4503(10) 0.7492(6) 0.6567(7) 0.0390(15) Uani 0.687(6) 1 d . . P A 1
H19A H 0.472515 0.672312 0.597242 0.058 Uiso 0.687(6) 1 calc GR . P A 1
H19B H 0.526398 0.832121 0.663843 0.058 Uiso 0.687(6) 1 calc GR . P A 1
H19C H 0.341117 0.774557 0.647391 0.058 Uiso 0.687(6) 1 calc GR . P A 1
C1AA C 0.1906(14) 0.0517(15) 0.8169(12) 0.065(4) Uani 0.313(6) 1 d . . P A 2
H1AA H 0.210687 0.054512 0.889285 0.078 Uiso 0.313(6) 1 calc R . P A 2
H1AB H 0.167014 -0.049329 0.777465 0.078 Uiso 0.313(6) 1 calc R . P A 2
C12 C -0.0987(19) 0.0833(18) 0.8546(15) 0.072(5) Uani 0.313(6) 1 d . . P A 2
H12A H -0.184344 0.141985 0.842959 0.087 Uiso 0.313(6) 1 calc R . P A 2
H12B H -0.067427 0.116171 0.928796 0.087 Uiso 0.313(6) 1 calc R . P A 2
C13 C 0.033(2) 0.127(2) 0.8085(14) 0.082(5) Uiso 0.313(6) 1 d . . P A 2
H13A H 0.058811 0.230465 0.839377 0.099 Uiso 0.313(6) 1 calc R . P A 2
H13B H 0.001306 0.111245 0.735256 0.099 Uiso 0.313(6) 1 calc R . P A 2
C11 C -0.1804(16) -0.0637(18) 0.8355(10) 0.065(4) Uani 0.313(6) 1 d . . P A 2
H11A H -0.191932 -0.111450 0.761956 0.097 Uiso 0.313(6) 1 calc GR . P A 2
H11B H -0.286384 -0.057463 0.862072 0.097 Uiso 0.313(6) 1 calc GR . P A 2
H11C H -0.116132 -0.117945 0.869982 0.097 Uiso 0.313(6) 1 calc GR . P A 2
H5A H 1.174(4) 0.309(4) 0.439(2) 0.029(7) Uiso 1 1 d . . . . .
H5B H 1.178(4) 0.152(4) 0.445(3) 0.042(9) Uiso 1 1 d . . . . .
H4 H 0.556(5) 0.468(4) 0.634(3) 0.049(10) Uiso 1 1 d . . . . .
H3 H 0.551(5) 0.087(5) 0.623(3) 0.064(12) Uiso 1 1 d . . . . .
C0AA C 0.2877(14) 0.5732(15) 0.6910(13) 0.066(4) Uani 0.313(6) 1 d . . P A 2
H0AA H 0.211737 0.526857 0.629904 0.079 Uiso 0.313(6) 1 calc R . P A 2
C2AA C 0.407(2) 0.700(2) 0.6586(15) 0.064(5) Uani 0.313(6) 1 d . . P A 2
H2AA H 0.463233 0.657412 0.597046 0.076 Uiso 0.313(6) 1 calc R . P A 2
H2AB H 0.343954 0.774982 0.646029 0.076 Uiso 0.313(6) 1 calc R . P A 2
C3AA C 0.514(3) 0.753(2) 0.7440(18) 0.094(8) Uani 0.313(6) 1 d . . P A 2
H3AA H 0.568960 0.843430 0.741951 0.141 Uiso 0.313(6) 1 calc GR . P A 2
H3AB H 0.593449 0.685210 0.744623 0.141 Uiso 0.313(6) 1 calc GR . P A 2
H3AC H 0.456347 0.768711 0.805827 0.141 Uiso 0.313(6) 1 calc GR . P A 2
C4AA C 0.4045(17) 0.2483(14) 0.8626(9) 0.060(3) Uani 0.313(6) 1 d . . P A 2
H4AA H 0.319169 0.313892 0.874574 0.072 Uiso 0.313(6) 1 calc R . P A 2
H4AB H 0.495680 0.292808 0.836348 0.072 Uiso 0.313(6) 1 calc R . P A 2
C5AA C 0.368(3) 0.463(2) 0.7136(18) 0.071(6) Uani 0.313(6) 1 d . . P A 2
H5AA H 0.286733 0.384513 0.712080 0.085 Uiso 0.313(6) 1 calc R . P A 2
H5AB H 0.417613 0.499363 0.784327 0.085 Uiso 0.313(6) 1 calc R . P A 2
C6AA C 0.3178(7) 0.1882(7) 0.7932(5) 0.0552(15) Uani 0.687(6) 1 d . . P A 1
H6AA H 0.348115 0.292726 0.811437 0.066 Uiso 0.687(6) 1 calc R . P A 1
C7AA C 0.3402(11) 0.1024(11) 0.7843(7) 0.032(2) Uani 0.313(6) 1 d . . P A 2
H7AA H 0.420428 0.032115 0.783363 0.039 Uiso 0.313(6) 1 calc R . P A 2
H2 H 0.968(10) 0.445(8) 0.516(6) 0.14(3) Uiso 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 0.0033 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
C1 N1 C2 120.7(2) . . ?
C1 N2 C3 121.1(2) . . ?
C0BA N4 C16 134.2(4) . . ?
C0BA N4 C5AA 130.8(9) . . ?
C0BA N3 C5 132.5(2) . . ?
C21 C22 C23 111.5(3) . . ?
C20 C21 C22 113.6(3) . . ?
C21 C20 C17 113.2(3) . . ?
C21 C20 C0AA 117.2(5) . . ?
C20 C17 C16 107.4(4) . . ?
C18 C17 C20 112.0(4) . . ?
C18 C17 C16 111.9(4) . . ?
N4 C16 C17 108.6(4) . . ?
N4 C0BA C4 117.3(2) . . ?
N3 C0BA N4 126.0(2) . . ?
N3 C0BA C4 116.7(2) . . ?
N3 C5 C6AA 113.0(3) . . ?
N3 C5 C7AA 112.0(4) . . ?
C8 C7 C6AA 116.5(7) . . ?
C7 C8 C9 121.3(9) . . ?
C10 C9 C8 118.2(11) . . ?
C2 C4 C0BA 121.6(2) . . ?
C2 C4 C3 117.4(2) . . ?
C3 C4 C0BA 121.0(2) . . ?
N1 C2 C4 119.3(2) . . ?
O1 C2 N1 115.9(2) . . ?
O1 C2 C4 124.8(2) . . ?
N1 C1 N2 122.1(2) . . ?
N5 C1 N1 119.0(2) . . ?
N5 C1 N2 118.9(2) . . ?
N2 C3 C4 119.3(2) . . ?
O2 C3 N2 116.4(2) . . ?
O2 C3 C4 124.3(2) . . ?
C6AA C14 C15 109.3(5) . . ?
C17 C18 C19 118.8(5) . . ?
C7AA C1AA C13 120.7(12) . . ?
C13 C12 C11 128.6(17) . . ?
C12 C13 C1AA 116.3(16) . . ?
C20 C0AA C2AA 114.8(11) . . ?
C5AA C0AA C20 106.9(13) . . ?
C5AA C0AA C2AA 115.5(13) . . ?
C3AA C2AA C0AA 102.9(19) . . ?
C7AA C4AA C15 106.5(9) . . ?
C0AA C5AA N4 117.3(16) . . ?
C5 C6AA C7 110.0(5) . . ?
C5 C6AA C14 111.3(4) . . ?
C14 C6AA C7 114.6(6) . . ?
C5 C7AA C4AA 106.0(8) . . ?
C1AA C7AA C5 114.6(9) . . ?
C1AA C7AA C4AA 108.8(10) . . ?
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
N1 C2 1.385(3) . ?
N1 C1 1.339(3) . ?
N5 C1 1.324(3) . ?
N2 C1 1.345(3) . ?
N2 C3 1.369(3) . ?
O2 C3 1.265(3) . ?
O1 C2 1.264(3) . ?
N4 C16 1.463(7) . ?
N4 C0BA 1.330(3) . ?
N4 C5AA 1.445(19) . ?
N3 C0BA 1.329(3) . ?
N3 C5 1.459(3) . ?
C23 C22 1.528(7) . ?
C22 C21 1.523(4) . ?
C21 C20 1.518(5) . ?
C20 C17 1.552(5) . ?
C20 C0AA 1.604(15) . ?
C17 C16 1.554(7) . ?
C17 C18 1.518(6) . ?
C0BA C4 1.468(3) . ?
C5 C6AA 1.524(7) . ?
C5 C7AA 1.556(10) . ?
C7 C8 1.489(14) . ?
C7 C6AA 1.532(9) . ?
C8 C9 1.578(12) . ?
C9 C10 1.331(14) . ?
C4 C2 1.425(3) . ?
C4 C3 1.437(3) . ?
C14 C15 1.546(8) . ?
C14 C6AA 1.531(9) . ?
C15 C4AA 1.576(14) . ?
C18 C19 1.551(11) . ?
C1AA C13 1.58(2) . ?
C1AA C7AA 1.459(13) . ?
C12 C13 1.41(2) . ?
C12 C11 1.51(2) . ?
C0AA C2AA 1.72(3) . ?
C0AA C5AA 1.42(3) . ?
C2AA C3AA 1.39(3) . ?
C4AA C7AA 1.571(16) . ?
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
N4 C0BA C4 C2 -179.8(2) . . . . ?
N4 C0BA C4 C3 -2.6(4) . . . . ?
N3 C0BA C4 C2 0.1(4) . . . . ?
N3 C0BA C4 C3 177.3(2) . . . . ?
N3 C5 C6AA C7 172.0(5) . . . . ?
N3 C5 C6AA C14 -59.9(6) . . . . ?
N3 C5 C7AA C1AA -172.6(8) . . . . ?
N3 C5 C7AA C4AA 67.3(8) . . . . ?
C23 C22 C21 C20 179.9(3) . . . . ?
C22 C21 C20 C17 166.9(3) . . . . ?
C22 C21 C20 C0AA -148.3(6) . . . . ?
C21 C20 C17 C16 65.8(5) . . . . ?
C21 C20 C17 C18 -170.9(4) . . . . ?
C21 C20 C0AA C2AA 176.7(9) . . . . ?
C21 C20 C0AA C5AA -53.7(15) . . . . ?
C20 C17 C16 N4 177.9(4) . . . . ?
C20 C17 C18 C19 -70.1(7) . . . . ?
C20 C0AA C2AA C3AA 66.2(16) . . . . ?
C20 C0AA C5AA N4 -171.6(14) . . . . ?
C16 N4 C0BA N3 -12.8(6) . . . . ?
C16 N4 C0BA C4 167.1(4) . . . . ?
C16 C17 C18 C19 50.6(7) . . . . ?
C0BA N4 C16 C17 130.2(4) . . . . ?
C0BA N4 C5AA C0AA -157.6(11) . . . . ?
C0BA N3 C5 C6AA -77.6(5) . . . . ?
C0BA N3 C5 C7AA -112.6(5) . . . . ?
C0BA C4 C2 N1 175.6(2) . . . . ?
C0BA C4 C2 O1 -3.4(4) . . . . ?
C0BA C4 C3 N2 -174.3(2) . . . . ?
C0BA C4 C3 O2 4.1(4) . . . . ?
C5 N3 C0BA N4 2.4(5) . . . . ?
C5 N3 C0BA C4 -177.5(3) . . . . ?
C7 C8 C9 C10 -58.1(15) . . . . ?
C8 C7 C6AA C5 63.6(9) . . . . ?
C8 C7 C6AA C14 -62.7(10) . . . . ?
C2 N1 C1 N5 -177.4(2) . . . . ?
C2 N1 C1 N2 3.2(4) . . . . ?
C2 C4 C3 N2 3.1(4) . . . . ?
C2 C4 C3 O2 -178.5(2) . . . . ?
C1 N1 C2 O1 177.8(2) . . . . ?
C1 N1 C2 C4 -1.3(4) . . . . ?
C1 N2 C3 O2 180.0(2) . . . . ?
C1 N2 C3 C4 -1.5(4) . . . . ?
C3 N2 C1 N1 -1.7(4) . . . . ?
C3 N2 C1 N5 178.9(2) . . . . ?
C3 C4 C2 N1 -1.7(4) . . . . ?
C3 C4 C2 O1 179.2(3) . . . . ?
C15 C14 C6AA C5 165.7(5) . . . . ?
C15 C14 C6AA C7 -68.6(9) . . . . ?
C15 C4AA C7AA C5 -166.6(7) . . . . ?
C15 C4AA C7AA C1AA 69.6(12) . . . . ?
C18 C17 C16 N4 54.6(6) . . . . ?
C13 C1AA C7AA C5 -47.2(18) . . . . ?
C13 C1AA C7AA C4AA 71.2(17) . . . . ?
C11 C12 C13 C1AA -57(3) . . . . ?
C2AA C0AA C5AA N4 -42(2) . . . . ?
C5AA N4 C0BA N3 21.7(14) . . . . ?
C5AA N4 C0BA C4 -158.4(14) . . . . ?
C5AA C0AA C2AA C3AA -59(2) . . . . ?
C6AA C7 C8 C9 -175.0(8) . . . . ?
C7AA C1AA C13 C12 -171.5(15) . . . . ?
