#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/10/7151042.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_7151042
loop_
_publ_author_name
'Tan, T. H. Samuel'
'Worthington, Roberta J.'
'Pritchard, Robin G.'
'Morral, Jordi'
'Micklefield, Jason'
_publ_section_title
;
 Homopolymeric pyrrolidine-amide oligonucleotide mimics: Fmoc-synthesis
 and DNA/RNA binding properties.
;
_journal_issue                   2
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              239
_journal_page_last               248
_journal_paper_doi               10.1039/b613384n
_journal_volume                  5
_journal_year                    2007
_chemical_absolute_configuration syn
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H33 N7 O6'
_chemical_formula_sum            'C31 H33 N7 O6'
_chemical_formula_weight         599.64
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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      2.2
_audit_creation_date             2004-03-24T00:42:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5810(4)
_cell_length_b                   14.4762(5)
_cell_length_c                   17.7027(7)
_cell_measurement_reflns_used    10894
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      1.018
_cell_measurement_wavelength     0.71073
_cell_volume                     2967.84(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.261828E-1
_diffrn_orient_matrix_UB_12      0.279677E-1
_diffrn_orient_matrix_UB_13      0.48729E-1
_diffrn_orient_matrix_UB_21      -0.788031E-1
_diffrn_orient_matrix_UB_22      0.265168E-1
_diffrn_orient_matrix_UB_23      0.7944E-2
_diffrn_orient_matrix_UB_31      -0.236764E-1
_diffrn_orient_matrix_UB_32      -0.573285E-1
_diffrn_orient_matrix_UB_33      0.274469E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.12
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20759
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.009
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   3.9(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         2954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                2005
_reflns_number_total             2954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613384n.txt
_cod_data_source_block           p
_cod_database_code               7151042
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.4843(4) 0.3965(3) 0.4697(2) 0.0329(10) Uani 1 1 d . . .
C4 C 0.3453(3) 0.5003(3) 0.4683(2) 0.0301(10) Uani 1 1 d . . .
C5 C 0.3492(3) 0.5163(3) 0.3921(2) 0.0311(10) Uani 1 1 d . . .
C6 C 0.4310(4) 0.4665(3) 0.3483(2) 0.0320(10) Uani 1 1 d . . .
C8 C 0.2160(4) 0.6028(3) 0.4351(2) 0.0364(11) Uani 1 1 d . . .
C11 C 0.5595(4) 0.3043(3) 0.5767(2) 0.0324(10) Uani 1 1 d . . .
C12 C 0.6435(4) 0.2275(3) 0.5934(2) 0.0403(11) Uani 1 1 d . . .
C13 C 0.6934(5) 0.2390(4) 0.6727(3) 0.0562(14) Uani 1 1 d . . .
C14 C 0.5745(6) 0.1376(3) 0.5864(3) 0.0519(14) Uani 1 1 d . . .
C16 C 0.5902(4) 0.5835(3) 0.6904(2) 0.0361(10) Uani 1 1 d . . .
C18 C 0.7684(4) 0.6432(3) 0.6468(3) 0.0376(10) Uani 1 1 d . . .
C19 C 0.8802(4) 0.6086(3) 0.6100(3) 0.0392(11) Uani 1 1 d . . .
C20 C 1.0090(4) 0.7484(3) 0.6519(3) 0.0488(12) Uani 1 1 d . . .
C20A C 0.9557(4) 0.6930(3) 0.5979(3) 0.0380(11) Uani 1 1 d . . .
C21 C 1.0711(5) 0.8245(4) 0.6264(3) 0.0573(14) Uani 1 1 d . . .
C22 C 1.0803(4) 0.8435(3) 0.5498(3) 0.0517(13) Uani 1 1 d . . .
C23 C 1.0274(4) 0.7886(3) 0.4965(3) 0.0491(13) Uani 1 1 d . . .
C23A C 0.9649(4) 0.7126(3) 0.5208(2) 0.0403(12) Uani 1 1 d . . .
C24 C 0.8981(5) 0.6229(4) 0.4017(3) 0.0562(14) Uani 1 1 d . . .
C24A C 0.9075(4) 0.6377(3) 0.4785(2) 0.0417(11) Uani 1 1 d . . .
C25 C 0.8446(5) 0.5422(5) 0.3765(3) 0.0651(17) Uani 1 1 d . . .
C26 C 0.8041(5) 0.4778(5) 0.4275(4) 0.0680(18) Uani 1 1 d . . .
C27 C 0.8109(4) 0.4927(3) 0.5052(3) 0.0536(13) Uani 1 1 d . . .
C27A C 0.8626(4) 0.5737(3) 0.5308(3) 0.0425(11) Uani 1 1 d . . .
O6 O 0.4474(2) 0.46975(19) 0.27946(15) 0.0399(8) Uani 1 1 d . . .
O11 O 0.4951(3) 0.33561(19) 0.62497(15) 0.0394(7) Uani 1 1 d . . .
O16 O 0.5650(3) 0.6588(2) 0.71505(17) 0.0467(8) Uani 1 1 d . . .
O17 O 0.6910(2) 0.56474(19) 0.65336(16) 0.0405(7) Uani 1 1 d . . .
N1 N 0.4958(3) 0.4063(2) 0.39344(18) 0.0319(8) Uani 1 1 d . . .
N3 N 0.4095(3) 0.4420(2) 0.51100(17) 0.0317(8) Uani 1 1 d . . .
N7 N 0.2668(3) 0.5816(2) 0.37092(19) 0.0353(8) Uani 1 1 d . . .
N9 N 0.2593(3) 0.5565(2) 0.49672(18) 0.0319(8) Uani 1 1 d . . .
N10 N 0.5584(3) 0.3324(2) 0.50227(19) 0.0333(8) Uani 1 1 d . . .
N15 N 0.5253(3) 0.5071(3) 0.6948(2) 0.0387(9) Uani 1 1 d . . .
N1' N 0.2748(3) 0.4280(2) 0.64797(18) 0.0304(8) Uani 1 1 d . . .
C2' C 0.3095(4) 0.5141(3) 0.6924(2) 0.0353(10) Uani 1 1 d . . .
C3' C 0.3078(4) 0.5892(3) 0.6323(3) 0.0382(11) Uani 1 1 d . . .
C4' C 0.2162(4) 0.5593(3) 0.5745(2) 0.0348(10) Uani 1 1 d . . .
C5' C 0.1755(4) 0.4642(3) 0.6015(3) 0.0371(11) Uani 1 1 d . . .
C6' C 0.2431(5) 0.3469(3) 0.6950(2) 0.0360(11) Uani 1 1 d . . .
C7' C 0.1973(4) 0.2673(3) 0.6476(2) 0.0355(10) Uani 1 1 d . . .
C8' C 0.4193(4) 0.5040(3) 0.7376(2) 0.0371(10) Uani 1 1 d . . .
O7' O 0.1396(3) 0.2087(2) 0.68255(16) 0.0472(8) Uani 1 1 d . . .
O8' O 0.2194(3) 0.26592(19) 0.57853(16) 0.0425(8) Uani 1 1 d . . .
H1 H 0.548(4) 0.374(3) 0.369(2) 0.034(12) Uiso 1 1 d . . .
H8 H 0.156(5) 0.644(3) 0.439(3) 0.069(17) Uiso 1 1 d . . .
H10 H 0.614(4) 0.304(3) 0.475(2) 0.046(14) Uiso 1 1 d . . .
H12 H 0.705(3) 0.229(2) 0.559(2) 0.028(10) Uiso 1 1 d . . .
H13A H 0.742(4) 0.187(3) 0.686(3) 0.067(15) Uiso 1 1 d . . .
H13B H 0.745(4) 0.298(3) 0.674(3) 0.064(15) Uiso 1 1 d . . .
H13C H 0.619(4) 0.241(3) 0.712(3) 0.060(14) Uiso 1 1 d . . .
H14A H 0.633(5) 0.085(4) 0.596(3) 0.092(19) Uiso 1 1 d . . .
H14B H 0.543(4) 0.132(3) 0.535(3) 0.061(15) Uiso 1 1 d . . .
H14C H 0.513(4) 0.135(2) 0.627(2) 0.039(12) Uiso 1 1 d . . .
H15 H 0.553(4) 0.460(3) 0.674(2) 0.036(13) Uiso 1 1 d . . .
H18A H 0.730(3) 0.692(3) 0.609(2) 0.038(11) Uiso 1 1 d . . .
H18B H 0.785(3) 0.667(2) 0.703(2) 0.030(10) Uiso 1 1 d . . .
H19 H 0.916(3) 0.562(2) 0.645(2) 0.030(10) Uiso 1 1 d . . .
H20 H 0.994(4) 0.736(3) 0.706(3) 0.050(13) Uiso 1 1 d . . .
H21 H 1.112(5) 0.866(3) 0.665(3) 0.079(17) Uiso 1 1 d . . .
H22 H 1.130(4) 0.899(3) 0.535(3) 0.064(15) Uiso 1 1 d . . .
H23 H 1.031(5) 0.804(3) 0.449(3) 0.073(19) Uiso 1 1 d . . .
H24 H 0.927(4) 0.666(3) 0.364(3) 0.068(16) Uiso 1 1 d . . .
H25 H 0.834(4) 0.534(3) 0.319(3) 0.074(17) Uiso 1 1 d . . .
H26 H 0.768(5) 0.430(4) 0.407(3) 0.09(2) Uiso 1 1 d . . .
H27 H 0.781(4) 0.447(3) 0.541(2) 0.040(12) Uiso 1 1 d . . .
H1' H 0.339(4) 0.412(3) 0.615(2) 0.048(13) Uiso 1 1 d . . .
H2' H 0.250(3) 0.520(2) 0.731(2) 0.029(10) Uiso 1 1 d . . .
H3A' H 0.381(4) 0.593(3) 0.609(2) 0.043(13) Uiso 1 1 d . . .
H3B' H 0.290(3) 0.646(3) 0.654(2) 0.031(11) Uiso 1 1 d . . .
H4' H 0.151(3) 0.601(2) 0.5758(19) 0.022(9) Uiso 1 1 d . . .
H5A' H 0.160(3) 0.421(3) 0.561(2) 0.043(12) Uiso 1 1 d . . .
H5B' H 0.109(4) 0.470(3) 0.637(2) 0.040(11) Uiso 1 1 d . . .
H6A' H 0.313(4) 0.330(3) 0.718(2) 0.035(12) Uiso 1 1 d . . .
H6B' H 0.189(4) 0.365(3) 0.729(2) 0.045(14) Uiso 1 1 d . . .
H8A' H 0.421(3) 0.444(3) 0.768(2) 0.031(10) Uiso 1 1 d . . .
H8B' H 0.420(3) 0.558(3) 0.772(2) 0.035(11) 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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 C2 N1 124.3(4) . . ?
N3 C2 N10 120.8(4) . . ?
N1 C2 N10 114.8(4) . . ?
N3 C4 C5 129.6(4) . . ?
N3 C4 N9 124.0(3) . . ?
C5 C4 N9 106.4(3) . . ?
C4 C5 N7 110.9(3) . . ?
C4 C5 C6 118.3(4) . . ?
N7 C5 C6 130.8(4) . . ?
O6 C6 N1 120.3(4) . . ?
O6 C6 C5 128.4(4) . . ?
N1 C6 C5 111.2(4) . . ?
N7 C8 N9 114.1(4) . . ?
N7 C8 H8 123(3) . . ?
N9 C8 H8 123(3) . . ?
O11 C11 N10 123.6(4) . . ?
O11 C11 C12 122.1(4) . . ?
N10 C11 C12 114.2(4) . . ?
C11 C12 C13 110.1(4) . . ?
C11 C12 C14 105.9(4) . . ?
C13 C12 C14 111.3(4) . . ?
C11 C12 H12 110(2) . . ?
C13 C12 H12 108(2) . . ?
C14 C12 H12 111(2) . . ?
C12 C13 H13A 111(3) . . ?
C12 C13 H13B 109(3) . . ?
H13A C13 H13B 107(4) . . ?
C12 C13 H13C 106(2) . . ?
H13A C13 H13C 109(4) . . ?
H13B C13 H13C 114(3) . . ?
C12 C14 H14A 106(3) . . ?
C12 C14 H14B 110(3) . . ?
H14A C14 H14B 110(4) . . ?
C12 C14 H14C 110(2) . . ?
H14A C14 H14C 109(4) . . ?
H14B C14 H14C 113(4) . . ?
O16 C16 N15 126.0(4) . . ?
O16 C16 O17 123.9(4) . . ?
N15 C16 O17 110.1(4) . . ?
O17 C18 C19 107.4(3) . . ?
O17 C18 H18A 108(2) . . ?
C19 C18 H18A 107(2) . . ?
O17 C18 H18B 107.1(19) . . ?
C19 C18 H18B 110(2) . . ?
H18A C18 H18B 116(3) . . ?
C27A C19 C20A 102.5(4) . . ?
C27A C19 C18 113.0(4) . . ?
C20A C19 C18 106.4(3) . . ?
C27A C19 H19 114(2) . . ?
C20A C19 H19 113(2) . . ?
C18 C19 H19 108(2) . . ?
C21 C20 C20A 117.6(5) . . ?
C21 C20 H20 123(2) . . ?
C20A C20 H20 119(2) . . ?
C20 C20A C23A 121.4(4) . . ?
C20 C20A C19 128.4(4) . . ?
C23A C20A C19 110.2(4) . . ?
C22 C21 C20 120.9(5) . . ?
C22 C21 H21 120(3) . . ?
C20 C21 H21 119(3) . . ?
C23 C22 C21 121.3(5) . . ?
C23 C22 H22 122(3) . . ?
C21 C22 H22 117(3) . . ?
C22 C23 C23A 118.6(5) . . ?
C22 C23 H23 119(4) . . ?
C23A C23 H23 122(4) . . ?
C23 C23A C20A 120.2(4) . . ?
C23 C23A C24A 131.4(4) . . ?
C20A C23A C24A 108.2(4) . . ?
C24A C24 C25 118.7(5) . . ?
C24A C24 H24 123(3) . . ?
C25 C24 H24 118(3) . . ?
C24 C24A C27A 121.1(5) . . ?
C24 C24A C23A 130.5(5) . . ?
C27A C24A C23A 108.4(4) . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H25 122(3) . . ?
C24 C25 H25 118(3) . . ?
C25 C26 C27 121.5(6) . . ?
C25 C26 H26 115(4) . . ?
C27 C26 H26 124(4) . . ?
C27A C27 C26 118.5(6) . . ?
C27A C27 H27 121(2) . . ?
C26 C27 H27 121(2) . . ?
C27 C27A C24A 119.8(4) . . ?
C27 C27A C19 130.2(4) . . ?
C24A C27A C19 110.0(4) . . ?
C16 O17 C18 114.3(3) . . ?
C2 N1 C6 125.2(4) . . ?
C2 N1 H1 120(3) . . ?
C6 N1 H1 115(3) . . ?
C2 N3 C4 111.4(3) . . ?
C8 N7 C5 103.4(3) . . ?
C8 N9 C4 105.2(3) . . ?
C8 N9 C4' 127.4(3) . . ?
C4 N9 C4' 127.2(3) . . ?
C11 N10 C2 126.8(4) . . ?
C11 N10 H10 112(3) . . ?
C2 N10 H10 121(3) . . ?
C16 N15 C8' 122.2(4) . . ?
C16 N15 H15 116(3) . . ?
C8' N15 H15 122(3) . . ?
C6' N1' C5' 113.1(3) . . ?
C6' N1' C2' 115.0(3) . . ?
C5' N1' C2' 101.4(3) . . ?
C6' N1' H1' 110(2) . . ?
C5' N1' H1' 109(3) . . ?
C2' N1' H1' 107(2) . . ?
C8' C2' C3' 116.8(4) . . ?
C8' C2' N1' 114.6(3) . . ?
C3' C2' N1' 102.7(3) . . ?
C8' C2' H2' 104(2) . . ?
C3' C2' H2' 115(2) . . ?
N1' C2' H2' 104(2) . . ?
C2' C3' C4' 105.8(3) . . ?
C2' C3' H3A' 110(3) . . ?
C4' C3' H3A' 111(3) . . ?
C2' C3' H3B' 110(2) . . ?
C4' C3' H3B' 112(2) . . ?
H3A' C3' H3B' 109(4) . . ?
N9 C4' C5' 111.9(3) . . ?
N9 C4' C3' 113.4(4) . . ?
C5' C4' C3' 105.0(3) . . ?
N9 C4' H4' 108(2) . . ?
C5' C4' H4' 108(2) . . ?
C3' C4' H4' 110(2) . . ?
N1' C5' C4' 104.4(4) . . ?
N1' C5' H5A' 109(2) . . ?
C4' C5' H5A' 114(2) . . ?
N1' C5' H5B' 106(2) . . ?
C4' C5' H5B' 111(2) . . ?
H5A' C5' H5B' 113(3) . . ?
N1' C6' C7' 112.1(3) . . ?
N1' C6' H6A' 104(2) . . ?
C7' C6' H6A' 110(2) . . ?
N1' C6' H6B' 108(3) . . ?
C7' C6' H6B' 110(3) . . ?
H6A' C6' H6B' 112(4) . . ?
O7' C7' O8' 125.9(4) . . ?
O7' C7' C6' 115.4(4) . . ?
O8' C7' C6' 118.7(4) . . ?
N15 C8' C2' 115.8(3) . . ?
N15 C8' H8A' 106(2) . . ?
C2' C8' H8A' 112(2) . . ?
N15 C8' H8B' 107(2) . . ?
C2' C8' H8B' 105(2) . . ?
H8A' C8' H8B' 111(3) . . ?
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
C2 N3 1.311(5) . ?
C2 N1 1.364(5) . ?
C2 N10 1.389(5) . ?
C4 N3 1.355(5) . ?
C4 C5 1.369(5) . ?
C4 N9 1.382(5) . ?
C5 N7 1.395(5) . ?
C5 C6 1.420(5) . ?
C6 O6 1.235(4) . ?
C6 N1 1.400(5) . ?
C8 N7 1.316(5) . ?
C8 N9 1.375(5) . ?
C8 H8 0.92(5) . ?
C11 O11 1.221(4) . ?
C11 N10 1.379(5) . ?
C11 C12 1.507(6) . ?
C12 C13 1.527(6) . ?
C12 C14 1.532(7) . ?
C12 H12 0.94(4) . ?
C13 H13A 0.96(5) . ?
C13 H13B 1.05(5) . ?
C13 H13C 1.11(5) . ?
C14 H14A 1.03(6) . ?
C14 H14B 0.98(5) . ?
C14 H14C 1.01(4) . ?
C16 O16 1.210(5) . ?
C16 N15 1.339(5) . ?
C16 O17 1.366(5) . ?
C18 O17 1.452(5) . ?
C18 C19 1.534(6) . ?
C18 H18A 1.07(4) . ?
C18 H18B 1.07(4) . ?
C19 C27A 1.504(6) . ?
C19 C20A 1.518(6) . ?
C19 H19 1.00(4) . ?
C20 C21 1.391(7) . ?
C20 C20A 1.392(6) . ?
C20 H20 1.00(4) . ?
C20A C23A 1.398(6) . ?
C21 C22 1.389(7) . ?
C21 H21 1.03(5) . ?
C22 C23 1.378(7) . ?
C22 H22 1.02(5) . ?
C23 C23A 1.386(6) . ?
C23 H23 0.86(5) . ?
C23A C24A 1.475(6) . ?
C24 C24A 1.381(6) . ?
C24 C25 1.396(8) . ?
C24 H24 0.98(5) . ?
C24A C27A 1.409(6) . ?
C25 C26 1.381(8) . ?
C25 H25 1.02(5) . ?
C26 C27 1.393(7) . ?
C26 H26 0.89(6) . ?
C27 C27A 1.393(6) . ?
C27 H27 0.98(4) . ?
N1 H1 0.89(4) . ?
N9 C4' 1.466(5) . ?
N10 H10 0.91(5) . ?
N15 C8' 1.444(5) . ?
N15 H15 0.84(4) . ?
N1' C6' 1.486(5) . ?
N1' C5' 1.508(5) . ?
N1' C2' 1.528(5) . ?
N1' H1' 0.98(5) . ?
C2' C8' 1.510(6) . ?
C2' C3' 1.522(6) . ?
C2' H2' 0.98(4) . ?
C3' C4' 1.536(6) . ?
C3' H3A' 0.94(4) . ?
C3' H3B' 0.92(4) . ?
C4' C5' 1.531(6) . ?
C4' H4' 0.97(4) . ?
C5' H5A' 0.97(4) . ?
C5' H5B' 1.01(4) . ?
C6' C7' 1.521(6) . ?
C6' H6A' 0.93(4) . ?
C6' H6B' 0.90(4) . ?
C7' O7' 1.244(5) . ?
C7' O8' 1.249(5) . ?
C8' H8A' 1.02(4) . ?
C8' H8B' 0.99(4) . ?
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 C4 C5 N7 179.5(4) . . . . ?
N9 C4 C5 N7 -0.2(4) . . . . ?
N3 C4 C5 C6 -0.1(6) . . . . ?
N9 C4 C5 C6 -179.8(3) . . . . ?
C4 C5 C6 O6 179.0(4) . . . . ?
N7 C5 C6 O6 -0.5(7) . . . . ?
C4 C5 C6 N1 0.5(5) . . . . ?
N7 C5 C6 N1 -179.0(4) . . . . ?
O11 C11 C12 C13 -37.0(6) . . . . ?
N10 C11 C12 C13 145.8(4) . . . . ?
O11 C11 C12 C14 83.5(5) . . . . ?
N10 C11 C12 C14 -93.7(4) . . . . ?
O17 C18 C19 C27A 63.7(5) . . . . ?
O17 C18 C19 C20A 175.5(4) . . . . ?
C21 C20 C20A C23A 0.5(7) . . . . ?
C21 C20 C20A C19 -177.8(4) . . . . ?
C27A C19 C20A C20 -173.2(4) . . . . ?
C18 C19 C20A C20 68.0(6) . . . . ?
C27A C19 C20A C23A 8.4(5) . . . . ?
C18 C19 C20A C23A -110.5(4) . . . . ?
C20A C20 C21 C22 -0.7(7) . . . . ?
C20 C21 C22 C23 0.8(8) . . . . ?
C21 C22 C23 C23A -0.7(7) . . . . ?
C22 C23 C23A C20A 0.4(6) . . . . ?
C22 C23 C23A C24A -174.4(4) . . . . ?
C20 C20A C23A C23 -0.4(6) . . . . ?
C19 C20A C23A C23 178.2(4) . . . . ?
C20 C20A C23A C24A 175.5(4) . . . . ?
C19 C20A C23A C24A -5.9(5) . . . . ?
C25 C24 C24A C27A -1.0(7) . . . . ?
C25 C24 C24A C23A 175.8(5) . . . . ?
C23 C23A C24A C24 -1.1(8) . . . . ?
C20A C23A C24A C24 -176.4(5) . . . . ?
C23 C23A C24A C27A 176.0(4) . . . . ?
C20A C23A C24A C27A 0.7(5) . . . . ?
C24A C24 C25 C26 -1.3(8) . . . . ?
C24 C25 C26 C27 2.7(8) . . . . ?
C25 C26 C27 C27A -1.7(8) . . . . ?
C26 C27 C27A C24A -0.6(7) . . . . ?
C26 C27 C27A C19 179.0(5) . . . . ?
C24 C24A C27A C27 1.9(7) . . . . ?
C23A C24A C27A C27 -175.5(4) . . . . ?
C24 C24A C27A C19 -177.7(4) . . . . ?
C23A C24A C27A C19 4.8(5) . . . . ?
C20A C19 C27A C27 172.5(5) . . . . ?
C18 C19 C27A C27 -73.4(6) . . . . ?
C20A C19 C27A C24A -7.9(5) . . . . ?
C18 C19 C27A C24A 106.2(4) . . . . ?
O16 C16 O17 C18 1.1(6) . . . . ?
N15 C16 O17 C18 -179.0(3) . . . . ?
C19 C18 O17 C16 175.4(3) . . . . ?
N3 C2 N1 C6 0.8(7) . . . . ?
N10 C2 N1 C6 -180.0(4) . . . . ?
O6 C6 N1 C2 -179.5(4) . . . . ?
C5 C6 N1 C2 -0.8(6) . . . . ?
N1 C2 N3 C4 -0.3(5) . . . . ?
N10 C2 N3 C4 -179.5(4) . . . . ?
C5 C4 N3 C2 0.0(6) . . . . ?
N9 C4 N3 C2 179.6(4) . . . . ?
N9 C8 N7 C5 0.3(5) . . . . ?
C4 C5 N7 C8 -0.1(4) . . . . ?
C6 C5 N7 C8 179.5(4) . . . . ?
N7 C8 N9 C4 -0.4(5) . . . . ?
N7 C8 N9 C4' -175.0(4) . . . . ?
N3 C4 N9 C8 -179.4(4) . . . . ?
C5 C4 N9 C8 0.4(4) . . . . ?
N3 C4 N9 C4' -4.8(6) . . . . ?
C5 C4 N9 C4' 175.0(4) . . . . ?
O11 C11 N10 C2 -2.3(6) . . . . ?
C12 C11 N10 C2 174.9(4) . . . . ?
N3 C2 N10 C11 4.3(6) . . . . ?
N1 C2 N10 C11 -175.0(4) . . . . ?
O16 C16 N15 C8' -6.5(7) . . . . ?
O17 C16 N15 C8' 173.6(3) . . . . ?
C6' N1' C2' C8' 65.6(5) . . . . ?
C5' N1' C2' C8' -172.1(4) . . . . ?
C6' N1' C2' C3' -166.7(4) . . . . ?
C5' N1' C2' C3' -44.4(4) . . . . ?
C8' C2' C3' C4' 156.0(4) . . . . ?
N1' C2' C3' C4' 29.8(5) . . . . ?
C8 N9 C4' C5' 118.0(4) . . . . ?
C4 N9 C4' C5' -55.4(5) . . . . ?
C8 N9 C4' C3' -123.4(4) . . . . ?
C4 N9 C4' C3' 63.2(5) . . . . ?
C2' C3' C4' N9 -126.5(4) . . . . ?
C2' C3' C4' C5' -4.0(5) . . . . ?
C6' N1' C5' C4' 165.9(3) . . . . ?
C2' N1' C5' C4' 42.3(4) . . . . ?
N9 C4' C5' N1' 99.6(4) . . . . ?
C3' C4' C5' N1' -23.8(4) . . . . ?
C5' N1' C6' C7' 58.1(5) . . . . ?
C2' N1' C6' C7' 173.8(4) . . . . ?
N1' C6' C7' O7' -160.5(4) . . . . ?
N1' C6' C7' O8' 19.3(6) . . . . ?
C16 N15 C8' C2' 99.8(5) . . . . ?
C3' C2' C8' N15 -44.4(5) . . . . ?
N1' C2' C8' N15 75.7(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 17258698
2 PubChem 139190350
