#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:16:40 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245971.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_7245971
loop_
_publ_author_name
'García-Raso, Angel'
'Terrón, Angel'
'Fiol, Juan J.'
'López-Zafra, Adela'
'Picó, Gemma'
'Vázquez-López, Ezequiel M.'
'Barceló-Oliver, Miquel'
'Frontera, Antonio'
_publ_section_title
;
 Synthesis, structural characterization and DFT study of
 N-(pyrimidyl)-ω-amino acids/peptide: β-alanine, γ-aminobutyric acid,
 5-aminovaleric acid, 6-aminohexanoic acid and glycylglycine
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              233
_journal_page_last               244
_journal_paper_doi               10.1039/D2CE01293F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C9 H14 N3 O2, N O3'
_chemical_formula_sum            'C9 H14 N4 O5'
_chemical_formula_weight         258.235
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-14
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-14 deposited with the CCDC.	2022-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.840(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.3661(3)
_cell_length_b                   36.0462(12)
_cell_length_c                   7.5101(3)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      66.661
_cell_measurement_theta_min      4.909
_cell_volume                     2385.01(15)
_computing_cell_refinement       'Bruker Apex3, 2016'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT v8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.9929
_diffrn_measured_fraction_theta_max 0.9929
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.9929
_diffrn_reflns_Laue_measured_fraction_max 0.9929
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            21222
_diffrn_reflns_point_group_measured_fraction_full 0.9929
_diffrn_reflns_point_group_measured_fraction_max 0.9929
_diffrn_reflns_theta_full        66.7859
_diffrn_reflns_theta_max         66.79
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1321 before and 0.0732 after correction.
The Ratio of minimum to maximum transmission is 0.7566.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             1092.523
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.3378
_refine_diff_density_min         -0.2609
_refine_diff_density_rms         0.0397
_refine_ls_d_res_high            0.8388
_refine_ls_d_res_low             18.0231
_refine_ls_goodness_of_fit_ref   1.0445
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0445
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0521P)²+1.1353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1523
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              42
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                3929
_reflns_number_total             4206
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2ce01293f2.cif
_cod_data_source_block           1_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7245964--7245971.cif.'
_cod_database_code               7245971
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6B(H6Ba,H6Bb), C5B(H5Ba,H5Bb), C4B(H4Ba,H4Bb), C3B(H3Ba,H3Bb), C6A(H6Aa,
 H6Ab), C5A(H5Aa,H5Ab), C4A(H4Aa,H4Ab), C3A(H3Aa,H3Ab)
2.b Aromatic/amide H refined with riding coordinates:
 N1B'(H1B'), C4B'(H4B'), C5B'(H5B'), C6B'(H6B'), N7B(H7B), N1A'(H1A'),
 C4A'(H4A'), C5A'(H5A'), C6A'(H6A'), N7A(H7A)
2.c Idealised tetrahedral OH refined as rotating group:
 O1B(H1B), O1A(H1A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
O1B O 0.5740(2) 0.50007(5) 0.7635(3) 0.1064(8) Uani 1.000000 .
H1B H 0.5197(6) 0.48209(17) 0.720(5) 0.1596(11) Uiso 1.000000 GR
C2B C 0.4907(3) 0.53000(6) 0.7358(3) 0.0658(6) Uani 1.000000 .
O2B O 0.36017(18) 0.53028(5) 0.6350(2) 0.0786(5) Uani 1.000000 .
C3B C 0.5770(3) 0.56287(6) 0.8379(3) 0.0694(6) Uani 1.000000 .
H3Ba H 0.5932(3) 0.56017(6) 0.9718(3) 0.0833(7) Uiso 1.000000 R
H3Bb H 0.6759(3) 0.56309(6) 0.8229(3) 0.0833(7) Uiso 1.000000 R
C4B C 0.5006(3) 0.59970(6) 0.7717(3) 0.0660(6) Uani 1.000000 .
H4Ba H 0.4695(3) 0.60099(6) 0.6348(3) 0.0792(7) Uiso 1.000000 R
H4Bb H 0.4102(3) 0.60149(6) 0.8066(3) 0.0792(7) Uiso 1.000000 R
C5B C 0.6050(3) 0.63215(6) 0.8572(3) 0.0675(6) Uani 1.000000 .
H5Ba H 0.6276(3) 0.63238(6) 0.9932(3) 0.0811(7) Uiso 1.000000 R
H5Bb H 0.6998(3) 0.62906(6) 0.8333(3) 0.0811(7) Uiso 1.000000 R
C6B C 0.5341(3) 0.66836(6) 0.7757(4) 0.0709(6) Uani 1.000000 .
H6Ba H 0.5107(3) 0.66810(6) 0.6396(4) 0.0851(8) Uiso 1.000000 R
H6Bb H 0.4398(3) 0.67161(6) 0.8006(4) 0.0851(8) Uiso 1.000000 R
N7B N 0.6359(2) 0.69933(5) 0.8576(3) 0.0685(5) Uani 1.000000 .
H7B H 0.7255(2) 0.69465(5) 0.9351(3) 0.0823(6) Uiso 1.000000 R
N1B' N 0.6906(2) 0.76197(5) 0.9070(3) 0.0632(5) Uani 1.000000 .
H1B' H 0.7779(2) 0.75656(5) 0.9882(3) 0.0758(6) Uiso 1.000000 R
C2B' C 0.5954(2) 0.73420(6) 0.8170(3) 0.0580(5) Uani 1.000000 .
N3B' N 0.4600(2) 0.74160(5) 0.6871(3) 0.0660(5) Uani 1.000000 .
C4B' C 0.4228(3) 0.77685(7) 0.6539(3) 0.0692(6) Uani 1.000000 .
H4B' H 0.3290(3) 0.78236(7) 0.5639(3) 0.0830(7) Uiso 1.000000 R
C5B' C 0.5138(3) 0.80611(7) 0.7440(4) 0.0695(6) Uani 1.000000 .
H5B' H 0.4819(3) 0.83056(7) 0.7178(4) 0.0834(7) Uiso 1.000000 R
C6B' C 0.6507(3) 0.79784(6) 0.8712(3) 0.0674(6) Uani 1.000000 .
H6B' H 0.7168(3) 0.81664(6) 0.9335(3) 0.0809(7) Uiso 1.000000 R
N1C N 1.0123(2) 0.67430(6) 0.7516(3) 0.0745(6) Uani 1.000000 .
O2C O 1.1404(2) 0.66993(6) 0.8598(3) 0.1093(7) Uani 1.000000 .
O3C O 0.9217(3) 0.64930(6) 0.7048(4) 0.1202(8) Uani 1.000000 .
O4C O 0.9697(3) 0.70546(5) 0.6814(4) 0.1237(9) Uani 1.000000 .
O1A O 1.1364(2) 0.73679(5) 1.3112(3) 0.1051(7) Uani 1.000000 .
H1A H 1.0885(10) 0.75615(5) 1.280(6) 0.1576(11) Uiso 1.000000 GR
C2A C 1.0451(3) 0.70868(7) 1.2534(3) 0.0688(6) Uani 1.000000 .
O2A O 0.91491(19) 0.71224(5) 1.1520(3) 0.0879(6) Uani 1.000000 .
C3A C 1.1193(3) 0.67234(7) 1.3232(4) 0.0735(7) Uani 1.000000 .
H3Aa H 1.2060(3) 0.66953(7) 1.2813(4) 0.0882(8) Uiso 1.000000 R
H3Ab H 1.1572(3) 0.67271(7) 1.4604(4) 0.0882(8) Uiso 1.000000 R
C4A C 1.0175(2) 0.63918(7) 1.2580(4) 0.0681(6) Uani 1.000000 .
H4Aa H 0.9318(2) 0.64146(7) 1.3020(4) 0.0818(7) Uiso 1.000000 R
H4Ab H 0.9785(2) 0.63870(7) 1.1207(4) 0.0818(7) Uiso 1.000000 R
C5A C 1.0998(3) 0.60303(7) 1.3306(3) 0.0687(6) Uani 1.000000 .
H5Aa H 1.1879(3) 0.60123(7) 1.2909(3) 0.0825(7) Uiso 1.000000 R
H5Ab H 1.1352(3) 0.60310(7) 1.4679(3) 0.0825(7) Uiso 1.000000 R
C6A C 0.9996(2) 0.56968(6) 1.2590(3) 0.0642(6) Uani 1.000000 .
H6Aa H 0.9118(2) 0.57116(6) 1.2993(3) 0.0771(7) Uiso 1.000000 R
H6Ab H 0.9641(2) 0.56936(6) 1.1217(3) 0.0771(7) Uiso 1.000000 R
N7A N 1.0840(2) 0.53556(5) 1.3322(3) 0.0678(5) Uani 1.000000 .
H7A H 1.1737(2) 0.53747(5) 1.4144(3) 0.0814(6) Uiso 1.000000 R
N1A' N 1.1131(2) 0.47199(5) 1.3575(3) 0.0659(5) Uani 1.000000 .
H1A' H 1.2016(2) 0.47498(5) 1.4412(3) 0.0791(6) Uiso 1.000000 R
C2A' C 1.0300(2) 0.50226(6) 1.2789(3) 0.0605(5) Uani 1.000000 .
N3A' N 0.8910(2) 0.49843(5) 1.1469(3) 0.0660(5) Uani 1.000000 .
C4A' C 0.8416(3) 0.46436(7) 1.1018(3) 0.0702(6) Uani 1.000000 .
H4A' H 0.7458(3) 0.46139(7) 1.0114(3) 0.0843(7) Uiso 1.000000 R
C5A' C 0.9221(3) 0.43255(7) 1.1791(4) 0.0718(6) Uani 1.000000 .
H5A' H 0.8822(3) 0.40899(7) 1.1433(4) 0.0861(8) Uiso 1.000000 R
C6A' C 1.0613(3) 0.43756(7) 1.3088(3) 0.0708(6) Uani 1.000000 .
H6A' H 1.1209(3) 0.41720(7) 1.3639(3) 0.0849(8) Uiso 1.000000 R
N5C N 0.5710(2) 0.58617(5) 0.3271(3) 0.0666(5) Uani 1.000000 .
O6C O 0.6085(2) 0.55405(5) 0.3913(3) 0.0960(6) Uani 1.000000 .
O7C O 0.6640(2) 0.61085(5) 0.3852(3) 0.1096(7) Uani 1.000000 .
O8C O 0.4441(2) 0.59135(6) 0.2129(3) 0.0933(6) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C2B O1B H1B 109.5 . . ?
O2B C2B O1B 122.2(2) . . ?
C3B C2B O1B 112.57(19) . . ?
C3B C2B O2B 125.2(2) . . ?
H3Ba C3B C2B 108.63(14) . . ?
H3Bb C3B C2B 108.63(14) . . ?
H3Bb C3B H3Ba 107.6 . . ?
C4B C3B C2B 114.54(19) . . ?
C4B C3B H3Ba 108.63(13) . . ?
C4B C3B H3Bb 108.63(13) . . ?
H4Ba C4B C3B 109.24(13) . . ?
H4Bb C4B C3B 109.24(14) . . ?
H4Bb C4B H4Ba 107.9 . . ?
C5B C4B C3B 111.87(19) . . ?
C5B C4B H4Ba 109.24(13) . . ?
C5B C4B H4Bb 109.24(13) . . ?
H5Ba C5B C4B 109.33(13) . . ?
H5Bb C5B C4B 109.33(13) . . ?
H5Bb C5B H5Ba 108.0 . . ?
C6B C5B C4B 111.46(19) . . ?
C6B C5B H5Ba 109.33(14) . . ?
C6B C5B H5Bb 109.33(14) . . ?
H6Ba C6B C5B 109.44(14) . . ?
H6Bb C6B C5B 109.44(14) . . ?
H6Bb C6B H6Ba 108.0 . . ?
N7B C6B C5B 111.00(19) . . ?
N7B C6B H6Ba 109.44(13) . . ?
N7B C6B H6Bb 109.44(13) . . ?
H7B N7B C6B 118.82(12) . . ?
C2B' N7B C6B 122.35(19) . . ?
C2B' N7B H7B 118.82(12) . . ?
C2B' N1B' H1B' 119.44(12) . . ?
C6B' N1B' H1B' 119.44(13) . . ?
C6B' N1B' C2B' 121.13(19) . . ?
N1B' C2B' N7B 119.89(19) . . ?
N3B' C2B' N7B 119.1(2) . . ?
N3B' C2B' N1B' 121.0(2) . . ?
C4B' N3B' C2B' 117.03(19) . . ?
H4B' C4B' N3B' 117.85(13) . . ?
C5B' C4B' N3B' 124.3(2) . . ?
C5B' C4B' H4B' 117.85(14) . . ?
H5B' C5B' C4B' 121.32(14) . . ?
C6B' C5B' C4B' 117.4(2) . . ?
C6B' C5B' H5B' 121.32(15) . . ?
C5B' C6B' N1B' 119.1(2) . . ?
H6B' C6B' N1B' 120.43(13) . . ?
H6B' C6B' C5B' 120.43(15) . . ?
O3C N1C O2C 122.5(2) . . ?
O4C N1C O2C 120.2(2) . . ?
O4C N1C O3C 117.2(2) . . ?
C2A O1A H1A 109.5 . . ?
O2A C2A O1A 122.5(2) . . ?
C3A C2A O1A 113.0(2) . . ?
C3A C2A O2A 124.5(2) . . ?
H3Aa C3A C2A 108.63(14) . . ?
H3Ab C3A C2A 108.63(14) . . ?
H3Ab C3A H3Aa 107.6 . . ?
C4A C3A C2A 114.52(19) . . ?
C4A C3A H3Aa 108.63(14) . . ?
C4A C3A H3Ab 108.63(14) . . ?
H4Aa C4A C3A 109.18(14) . . ?
H4Ab C4A C3A 109.18(14) . . ?
H4Ab C4A H4Aa 107.9 . . ?
C5A C4A C3A 112.14(19) . . ?
C5A C4A H4Aa 109.18(13) . . ?
C5A C4A H4Ab 109.18(14) . . ?
H5Aa C5A C4A 109.17(13) . . ?
H5Ab C5A C4A 109.17(14) . . ?
H5Ab C5A H5Aa 107.9 . . ?
C6A C5A C4A 112.19(19) . . ?
C6A C5A H5Aa 109.17(13) . . ?
C6A C5A H5Ab 109.17(13) . . ?
H6Aa C6A C5A 109.63(13) . . ?
H6Ab C6A C5A 109.63(13) . . ?
H6Ab C6A H6Aa 108.1 . . ?
N7A C6A C5A 110.13(18) . . ?
N7A C6A H6Aa 109.63(12) . . ?
N7A C6A H6Ab 109.63(12) . . ?
H7A N7A C6A 118.30(12) . . ?
C2A' N7A C6A 123.39(18) . . ?
C2A' N7A H7A 118.30(12) . . ?
C2A' N1A' H1A' 119.11(13) . . ?
C6A' N1A' H1A' 119.11(13) . . ?
C6A' N1A' C2A' 121.8(2) . . ?
N1A' C2A' N7A 119.9(2) . . ?
N3A' C2A' N7A 119.6(2) . . ?
N3A' C2A' N1A' 120.4(2) . . ?
C4A' N3A' C2A' 116.9(2) . . ?
H4A' C4A' N3A' 117.60(13) . . ?
C5A' C4A' N3A' 124.8(2) . . ?
C5A' C4A' H4A' 117.60(15) . . ?
H5A' C5A' C4A' 121.75(15) . . ?
C6A' C5A' C4A' 116.5(2) . . ?
C6A' C5A' H5A' 121.75(15) . . ?
C5A' C6A' N1A' 119.6(2) . . ?
H6A' C6A' N1A' 120.20(13) . . ?
H6A' C6A' C5A' 120.20(15) . . ?
O7C N5C O6C 117.6(2) . . ?
O8C N5C O6C 119.2(2) . . ?
O8C N5C O7C 123.2(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
O1B H1B 0.8200 . ?
O1B C2B 1.306(3) . ?
C2B O2B 1.200(3) . ?
C2B C3B 1.492(3) . ?
C3B H3Ba 0.9700 . ?
C3B H3Bb 0.9700 . ?
C3B C4B 1.510(3) . ?
C4B H4Ba 0.9700 . ?
C4B H4Bb 0.9700 . ?
C4B C5B 1.520(3) . ?
C5B H5Ba 0.9700 . ?
C5B H5Bb 0.9700 . ?
C5B C6B 1.497(3) . ?
C6B H6Ba 0.9700 . ?
C6B H6Bb 0.9700 . ?
C6B N7B 1.462(3) . ?
N7B H7B 0.8600 . ?
N7B C2B' 1.319(3) . ?
N1B' H1B' 0.8600 . ?
N1B' C2B' 1.358(3) . ?
N1B' C6B' 1.347(3) . ?
C2B' N3B' 1.338(3) . ?
N3B' C4B' 1.319(3) . ?
C4B' H4B' 0.9300 . ?
C4B' C5B' 1.380(3) . ?
C5B' H5B' 0.9300 . ?
C5B' C6B' 1.347(3) . ?
C6B' H6B' 0.9300 . ?
N1C O2C 1.209(3) . ?
N1C O3C 1.205(3) . ?
N1C O4C 1.247(3) . ?
O1A H1A 0.8200 . ?
O1A C2A 1.301(3) . ?
C2A O2A 1.205(3) . ?
C2A C3A 1.492(3) . ?
C3A H3Aa 0.9700 . ?
C3A H3Ab 0.9700 . ?
C3A C4A 1.504(3) . ?
C4A H4Aa 0.9700 . ?
C4A H4Ab 0.9700 . ?
C4A C5A 1.518(3) . ?
C5A H5Aa 0.9700 . ?
C5A H5Ab 0.9700 . ?
C5A C6A 1.508(3) . ?
C6A H6Aa 0.9700 . ?
C6A H6Ab 0.9700 . ?
C6A N7A 1.465(3) . ?
N7A H7A 0.8600 . ?
N7A C2A' 1.312(3) . ?
N1A' H1A' 0.8600 . ?
N1A' C2A' 1.354(3) . ?
N1A' C6A' 1.337(3) . ?
C2A' N3A' 1.349(3) . ?
N3A' C4A' 1.315(3) . ?
C4A' H4A' 0.9300 . ?
C4A' C5A' 1.387(3) . ?
C5A' H5A' 0.9300 . ?
C5A' C6A' 1.348(3) . ?
C6A' H6A' 0.9300 . ?
N5C O6C 1.257(2) . ?
N5C O7C 1.217(3) . ?
N5C O8C 1.221(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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1B C2B C3B C4B 164.7(2) . . . . ?
C2B C3B C4B C5B -170.5(2) . . . . ?
C3B C4B C5B C6B 174.2(2) . . . . ?
C4B C5B C6B N7B -179.5(2) . . . . ?
C5B C6B N7B C2B' -175.7(2) . . . . ?
C6B N7B C2B' N1B' 175.5(2) . . . . ?
C6B N7B C2B' N3B' -4.4(3) . . . . ?
N7B C2B' N1B' C6B' -178.6(2) . . . . ?
N7B C2B' N3B' C4B' 178.6(2) . . . . ?
N1B' C2B' N3B' C4B' -1.3(3) . . . . ?
N1B' C6B' C5B' C4B' -1.3(3) . . . . ?
C2B' N3B' C4B' C5B' -0.0(3) . . . . ?
N3B' C4B' C5B' C6B' 1.4(3) . . . . ?
O1A C2A C3A C4A -179.6(2) . . . . ?
C2A C3A C4A C5A 179.1(2) . . . . ?
C3A C4A C5A C6A -177.7(2) . . . . ?
C4A C5A C6A N7A 179.8(2) . . . . ?
C5A C6A N7A C2A' -173.29(19) . . . . ?
C6A N7A C2A' N1A' -177.9(2) . . . . ?
C6A N7A C2A' N3A' 1.5(2) . . . . ?
N7A C2A' N1A' C6A' 179.2(2) . . . . ?
N7A C2A' N3A' C4A' -178.7(2) . . . . ?
N1A' C2A' N3A' C4A' 0.7(3) . . . . ?
N1A' C6A' C5A' C4A' 0.9(3) . . . . ?
C2A' N3A' C4A' C5A' -0.3(3) . . . . ?
N3A' C4A' C5A' C6A' -0.5(3) . . . . ?
