#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/56/4025679.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_4025679
loop_
_publ_author_name
'Joseph R. Stringer'
'J. Aaron Crapster'
'Ilia A. Guzei'
'Helen E. Blackwell'
_publ_contact_author_address
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email       iguzei@chem.wisc.edu
_publ_contact_author_fax         608-262-0381
_publ_contact_author_name
;
Guzei, Ilia A. 
;
_publ_contact_author_phone       608-263-4694
_publ_section_title
;
 Construction of Peptoids with All Trans-Amide Backbones and Peptoid
 Reverse Turns via the Tactical Incorporation of N-Aryl Side Chains
 Capable of Hydrogen Bonding
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6068
_journal_page_last               6078
_journal_paper_doi               10.1021/jo101075a
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C31 H35 N5 O7'
_chemical_formula_sum            'C31 H35 N5 O7'
_chemical_formula_weight         589.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
manual editing of the CIF file 
created by SHELXTL Ver. 6.10
and processed with modiCIfer-03272007. 
;
_cell_angle_alpha                107.653(7)
_cell_angle_beta                 109.664(7)
_cell_angle_gamma                93.441(8)
_cell_formula_units_Z            2
_cell_length_a                   10.7078(10)
_cell_length_b                   12.1574(13)
_cell_length_c                   13.2918(12)
_cell_measurement_reflns_used    5120
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.05
_cell_measurement_theta_min      3.58
_cell_volume                     1527.1(3)
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 Ver. 2.1-4 (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.50° ω and 0.5 ° φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21355
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         69.05
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9702
_exptl_absorpt_correction_T_min  0.9143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5293
_refine_ls_number_restraints     367
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0926
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1460P)²+0.9918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2323
_refine_ls_wR_factor_ref         0.2717
_reflns_number_gt                3127
_reflns_number_total             5293
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo101075a_si_005.cif
_cod_data_source_block           blackwell15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 1        '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4025679
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.4134(4) 0.3271(4) 0.6480(3) 0.0444(9) Uani 1 1 d U . .
H1 H 1.4064 0.2567 0.6088 0.067 Uiso 1 1 calc R . .
O2 O 1.3998(3) 0.1042(3) 0.5358(3) 0.0355(8) Uani 1 1 d U . .
O3 O 1.0764(3) 0.0974(3) 0.3902(3) 0.0340(8) Uani 1 1 d U . .
O4 O 0.8389(3) 0.2323(3) 0.4609(3) 0.0376(8) Uani 1 1 d U . .
O5 O 0.8132(3) 0.1120(3) 0.0053(3) 0.0387(8) Uani 1 1 d U . .
O6 O 0.6942(3) -0.0188(3) 0.1656(3) 0.0398(8) Uani 1 1 d U . .
N1 N 1.3739(4) -0.0773(4) 0.5451(4) 0.0406(10) Uani 1 1 d U . .
H1B H 1.4468 -0.0927 0.5310 0.061 Uiso 1 1 calc R . .
H1A H 1.3253 -0.1303 0.5559 0.061 Uiso 1 1 calc R . .
N2 N 1.1796(4) 0.1559(4) 0.5816(3) 0.0299(8) Uani 1 1 d U . .
N3 N 0.9817(4) 0.3062(4) 0.3978(3) 0.0322(9) Uani 1 1 d U . .
N4 N 0.9652(4) 0.1578(4) 0.1854(3) 0.0327(9) Uani 1 1 d U . .
H4 H 1.0051 0.1288 0.2387 0.049 Uiso 1 1 calc R . .
N5 N 0.7364(4) -0.1158(4) 0.0115(3) 0.0322(9) Uani 1 1 d U . .
C1 C 1.3446(5) 0.3328(5) 0.7187(4) 0.0348(11) Uani 1 1 d U . .
C2 C 1.3873(5) 0.4249(5) 0.8206(4) 0.0440(12) Uani 1 1 d U . .
H2 H 1.4655 0.4810 0.8416 0.053 Uiso 1 1 calc R . .
C3 C 1.3174(5) 0.4363(5) 0.8926(4) 0.0440(13) Uani 1 1 d U . .
H3 H 1.3461 0.5016 0.9613 0.053 Uiso 1 1 calc R . .
C4 C 1.2066(5) 0.3538(5) 0.8656(4) 0.0424(12) Uani 1 1 d U . .
H4B H 1.1612 0.3606 0.9169 0.051 Uiso 1 1 calc R . .
C5 C 1.1614(5) 0.2606(5) 0.7630(4) 0.0371(11) Uani 1 1 d U . .
H5 H 1.0840 0.2040 0.7432 0.045 Uiso 1 1 calc R . .
C6 C 1.2295(5) 0.2508(4) 0.6903(4) 0.0322(10) Uani 1 1 d U . .
C7 C 1.2097(4) 0.0401(4) 0.5750(4) 0.0294(10) Uani 1 1 d U . .
H7A H 1.1332 -0.0198 0.5142 0.035 Uiso 1 1 calc R . .
H7B H 1.2214 0.0284 0.6479 0.035 Uiso 1 1 calc R . .
C8 C 1.3379(4) 0.0242(4) 0.5498(4) 0.0306(10) Uani 1 1 d U . .
C9 C 1.1122(4) 0.1751(4) 0.4821(4) 0.0295(10) Uani 1 1 d U . .
C10 C 1.0930(5) 0.3013(4) 0.4962(4) 0.0326(10) Uani 1 1 d U . .
H10A H 1.0740 0.3357 0.5660 0.039 Uiso 1 1 calc R . .
H10B H 1.1771 0.3483 0.5048 0.039 Uiso 1 1 calc R . .
C11 C 0.8552(5) 0.2696(4) 0.3889(4) 0.0329(10) Uani 1 1 d U . .
C12 C 0.7394(5) 0.2799(5) 0.2928(4) 0.0396(12) Uani 1 1 d U . .
H12C H 0.7555 0.3572 0.2863 0.047 Uiso 1 1 calc R . .
H12A H 0.6562 0.2706 0.3073 0.047 Uiso 1 1 calc R . .
H12B H 0.7306 0.2186 0.2217 0.047 Uiso 1 1 calc R . .
C13 C 1.0105(4) 0.3546(4) 0.3204(4) 0.0303(10) Uani 1 1 d U . .
C14 C 1.0520(5) 0.4741(5) 0.3522(4) 0.0367(11) Uani 1 1 d U . .
H14 H 1.0647 0.5237 0.4268 0.044 Uiso 1 1 calc R . .
C15 C 1.0752(5) 0.5226(5) 0.2776(4) 0.0414(12) Uani 1 1 d U . .
H15 H 1.1056 0.6045 0.3003 0.050 Uiso 1 1 calc R . .
C16 C 1.0529(5) 0.4486(5) 0.1681(4) 0.0420(12) Uani 1 1 d U . .
H16 H 1.0624 0.4817 0.1143 0.050 Uiso 1 1 calc R . .
C17 C 1.0174(5) 0.3290(5) 0.1355(4) 0.0357(11) Uani 1 1 d U . .
H17 H 1.0072 0.2802 0.0612 0.043 Uiso 1 1 calc R . .
C18 C 0.9962(4) 0.2790(5) 0.2120(4) 0.0321(10) Uani 1 1 d U . .
C19 C 0.8778(4) 0.0812(4) 0.0835(4) 0.0305(10) Uani 1 1 d U . .
C20 C 0.8729(4) -0.0479(4) 0.0705(4) 0.0317(10) Uani 1 1 d U . .
H20B H 0.9297 -0.0813 0.0278 0.038 Uiso 1 1 calc R . .
H20A H 0.9111 -0.0547 0.1469 0.038 Uiso 1 1 calc R . .
C21 C 0.6512(5) -0.0908(5) 0.0684(4) 0.0327(10) Uani 1 1 d U . .
C22 C 0.5082(5) -0.1530(6) 0.0119(4) 0.0486(14) Uani 1 1 d U . .
H22B H 0.4726 -0.1550 -0.0670 0.058 Uiso 1 1 calc R . .
H22A H 0.4543 -0.1115 0.0526 0.058 Uiso 1 1 calc R . .
H22C H 0.5036 -0.2334 0.0129 0.058 Uiso 1 1 calc R . .
C23 C 0.6956(5) -0.1913(5) -0.1057(4) 0.0341(11) Uani 1 1 d U . .
C24 C 0.7100(5) -0.1420(5) -0.1846(4) 0.0382(11) Uani 1 1 d U . .
H24 H 0.7439 -0.0606 -0.1612 0.046 Uiso 1 1 calc R . .
C25 C 0.6747(5) -0.2129(5) -0.2973(4) 0.0412(12) Uani 1 1 d U . .
H25 H 0.6857 -0.1797 -0.3506 0.049 Uiso 1 1 calc R . .
C26 C 0.6235(5) -0.3310(5) -0.3328(4) 0.0445(13) Uani 1 1 d U . .
H26 H 0.5973 -0.3784 -0.4106 0.053 Uiso 1 1 calc R . .
C27 C 0.6106(5) -0.3804(5) -0.2542(4) 0.0429(12) Uani 1 1 d U . .
H27 H 0.5773 -0.4620 -0.2775 0.051 Uiso 1 1 calc R . .
C28 C 0.6470(5) -0.3091(5) -0.1412(4) 0.0394(11) Uani 1 1 d U . .
H28 H 0.6380 -0.3427 -0.0875 0.047 Uiso 1 1 calc R . .
O7 O 0.9185(4) 0.2520(4) 0.8513(3) 0.0621(12) Uani 1 1 d U . .
C29 C 0.7305(7) 0.3188(6) 0.8852(6) 0.0601(16) Uani 1 1 d U . .
H29B H 0.6986 0.2891 0.9347 0.072 Uiso 1 1 calc R . .
H29A H 0.6536 0.3320 0.8273 0.072 Uiso 1 1 calc R . .
H29C H 0.7942 0.3928 0.9308 0.072 Uiso 1 1 calc R . .
C30 C 0.7988(6) 0.2313(6) 0.8287(5) 0.0490(14) Uani 1 1 d U . .
C31 C 0.7110(7) 0.1196(6) 0.7412(5) 0.0663(18) Uani 1 1 d U . .
H31A H 0.6494 0.1365 0.6764 0.080 Uiso 1 1 calc R . .
H31C H 0.6587 0.0833 0.7746 0.080 Uiso 1 1 calc R . .
H31B H 0.7674 0.0659 0.7153 0.080 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 O1 H1 109.5 . . ?
C8 N1 H1B 120.0 . . ?
C8 N1 H1A 120.0 . . ?
H1B N1 H1A 120.0 . . ?
C9 N2 C7 118.4(4) . . ?
C9 N2 C6 121.4(4) . . ?
C7 N2 C6 120.1(3) . . ?
C11 N3 C13 123.7(4) . . ?
C11 N3 C10 116.9(4) . . ?
C13 N3 C10 119.3(4) . . ?
C19 N4 C18 125.0(4) . . ?
C19 N4 H4 117.5 . . ?
C18 N4 H4 117.5 . . ?
C21 N5 C23 124.5(4) . . ?
C21 N5 C20 115.8(4) . . ?
C23 N5 C20 119.2(4) . . ?
O1 C1 C2 118.8(5) . . ?
O1 C1 C6 122.7(4) . . ?
C2 C1 C6 118.5(5) . . ?
C1 C2 C3 120.6(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4B 120.1 . . ?
C5 C4 H4B 120.1 . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 N2 119.5(4) . . ?
C1 C6 N2 119.5(4) . . ?
N2 C7 C8 111.0(4) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
O2 C8 N1 124.7(4) . . ?
O2 C8 C7 120.4(4) . . ?
N1 C8 C7 114.9(4) . . ?
O3 C9 N2 121.7(4) . . ?
O3 C9 C10 123.3(4) . . ?
N2 C9 C10 114.9(4) . . ?
N3 C10 C9 110.8(4) . . ?
N3 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
O4 C11 N3 119.7(4) . . ?
O4 C11 C12 122.3(4) . . ?
N3 C11 C12 118.0(4) . . ?
C11 C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C14 C13 C18 120.5(4) . . ?
C14 C13 N3 120.3(4) . . ?
C18 C13 N3 119.2(4) . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 118.3(5) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C17 C16 C15 121.9(5) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N4 C18 C17 122.6(4) . . ?
N4 C18 C13 119.2(4) . . ?
C17 C18 C13 118.1(5) . . ?
O5 C19 N4 123.2(5) . . ?
O5 C19 C20 121.6(4) . . ?
N4 C19 C20 115.2(4) . . ?
N5 C20 C19 112.6(4) . . ?
N5 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
N5 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
H20B C20 H20A 107.8 . . ?
O6 C21 N5 119.4(4) . . ?
O6 C21 C22 121.5(4) . . ?
N5 C21 C22 119.1(4) . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
H22B C22 H22A 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
C28 C23 C24 119.3(5) . . ?
C28 C23 N5 122.3(4) . . ?
C24 C23 N5 118.3(5) . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 120.7(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.7(5) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.3(5) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C23 C28 C27 121.3(5) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29A 109.5 . . ?
H29B C29 H29A 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
O7 C30 C29 120.9(6) . . ?
O7 C30 C31 122.5(6) . . ?
C29 C30 C31 116.6(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31C C31 H31B 109.5 . . ?
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
O1 C1 1.364(6) . yes
O1 H1 0.8400 . ?
O2 C8 1.239(6) . yes
O3 C9 1.214(6) . yes
O4 C11 1.231(6) . yes
O5 C19 1.217(5) . yes
O6 C21 1.229(6) . yes
N1 C8 1.304(6) . ?
N1 H1B 0.8800 . ?
N1 H1A 0.8800 . ?
N2 C9 1.375(5) . ?
N2 C7 1.446(6) . ?
N2 C6 1.448(6) . ?
N3 C11 1.355(6) . ?
N3 C13 1.435(6) . ?
N3 C10 1.464(5) . ?
N4 C19 1.362(6) . ?
N4 C18 1.397(6) . ?
N4 H4 0.8800 . ?
N5 C21 1.362(6) . ?
N5 C23 1.445(6) . ?
N5 C20 1.457(6) . ?
C1 C2 1.378(7) . ?
C1 C6 1.403(7) . ?
C2 C3 1.381(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(7) . ?
C4 H4B 0.9500 . ?
C5 C6 1.377(7) . ?
C5 H5 0.9500 . ?
C7 C8 1.528(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C10 1.523(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.495(6) . ?
C12 H12C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.383(7) . ?
C13 C18 1.406(6) . ?
C14 C15 1.377(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(6) . ?
C17 H17 0.9500 . ?
C19 C20 1.522(7) . ?
C20 H20B 0.9900 . ?
C20 H20A 0.9900 . ?
C21 C22 1.492(7) . ?
C22 H22B 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.372(7) . ?
C23 C24 1.400(7) . ?
C24 C25 1.387(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O7 C30 1.204(7) . yes
C29 C30 1.486(9) . ?
C29 H29B 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.494(9) . ?
C31 H31A 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31B 0.9800 . ?
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
N4 H4 O3 0.88 2.06 2.916(5) 163.4 .
N1 H1B O2 0.88 2.11 2.962(5) 163.5 2_856
N1 H1A O4 0.88 2.00 2.832(5) 158.4 2_756
O1 H1 O2 0.84 1.80 2.636(5) 175.1 .
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
O1 C1 C2 C3 177.5(5) . . . . ?
C6 C1 C2 C3 -0.5(8) . . . . ?
C1 C2 C3 C4 2.2(8) . . . . ?
C2 C3 C4 C5 -2.5(8) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C4 C5 C6 C1 0.6(7) . . . . ?
C4 C5 C6 N2 -177.8(4) . . . . ?
O1 C1 C6 C5 -178.8(4) . . . . ?
C2 C1 C6 C5 -0.9(7) . . . . ?
O1 C1 C6 N2 -0.3(7) . . . . ?
C2 C1 C6 N2 177.6(4) . . . . ?
C9 N2 C6 C5 103.8(5) . . . . ?
C7 N2 C6 C5 -81.3(5) . . . . ?
C9 N2 C6 C1 -74.8(5) . . . . ?
C7 N2 C6 C1 100.2(5) . . . . ?
C9 N2 C7 C8 82.9(5) . . . . ?
C6 N2 C7 C8 -92.2(4) . . . . ?
N2 C7 C8 O2 -1.5(6) . . . . ?
N2 C7 C8 N1 178.5(4) . . . . ?
C7 N2 C9 O3 1.0(6) . . . . ?
C6 N2 C9 O3 176.0(4) . . . . ?
C7 N2 C9 C10 -176.0(4) . . . . ?
C6 N2 C9 C10 -1.0(6) . . . . ?
C11 N3 C10 C9 73.7(5) . . . . ?
C13 N3 C10 C9 -109.6(5) . . . . ?
O3 C9 C10 N3 24.1(6) . . . . ?
N2 C9 C10 N3 -158.9(4) . . . . ?
C13 N3 C11 O4 -177.9(5) . . . . ?
C10 N3 C11 O4 -1.4(7) . . . . ?
C13 N3 C11 C12 0.2(7) . . . . ?
C10 N3 C11 C12 176.7(4) . . . . ?
C11 N3 C13 C14 104.0(5) . . . . ?
C10 N3 C13 C14 -72.5(6) . . . . ?
C11 N3 C13 C18 -76.1(6) . . . . ?
C10 N3 C13 C18 107.5(5) . . . . ?
C18 C13 C14 C15 2.5(7) . . . . ?
N3 C13 C14 C15 -177.5(4) . . . . ?
C13 C14 C15 C16 1.5(7) . . . . ?
C14 C15 C16 C17 -4.4(8) . . . . ?
C15 C16 C17 C18 3.2(8) . . . . ?
C19 N4 C18 C17 -41.7(7) . . . . ?
C19 N4 C18 C13 139.9(4) . . . . ?
C16 C17 C18 N4 -177.5(4) . . . . ?
C16 C17 C18 C13 0.9(7) . . . . ?
C14 C13 C18 N4 174.7(4) . . . . ?
N3 C13 C18 N4 -5.3(6) . . . . ?
C14 C13 C18 C17 -3.7(6) . . . . ?
N3 C13 C18 C17 176.3(4) . . . . ?
C18 N4 C19 O5 -2.9(7) . . . . ?
C18 N4 C19 C20 173.2(4) . . . . ?
C21 N5 C20 C19 -67.7(5) . . . . ?
C23 N5 C20 C19 104.2(5) . . . . ?
O5 C19 C20 N5 -43.7(6) . . . . ?
N4 C19 C20 N5 140.1(4) . . . . ?
C23 N5 C21 O6 -174.8(4) . . . . ?
C20 N5 C21 O6 -3.4(6) . . . . ?
C23 N5 C21 C22 6.2(7) . . . . ?
C20 N5 C21 C22 177.6(4) . . . . ?
C21 N5 C23 C28 -65.5(7) . . . . ?
C20 N5 C23 C28 123.4(5) . . . . ?
C21 N5 C23 C24 116.3(5) . . . . ?
C20 N5 C23 C24 -54.9(6) . . . . ?
C28 C23 C24 C25 0.2(7) . . . . ?
N5 C23 C24 C25 178.5(4) . . . . ?
C23 C24 C25 C26 1.0(8) . . . . ?
C24 C25 C26 C27 -1.7(8) . . . . ?
C25 C26 C27 C28 1.3(8) . . . . ?
C24 C23 C28 C27 -0.6(8) . . . . ?
N5 C23 C28 C27 -178.9(5) . . . . ?
C26 C27 C28 C23 -0.1(8) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659267
