#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/08/7050805.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_7050805
loop_
_publ_author_name
'Erdélyi, Máté'
'Langer, Vratislav'
'Karlén, Anders'
'Gogoll, Adolf'
_publ_section_title
;
 Insight into β-hairpin stability: a structural and thermodynamic
 study of diastereomeric β-hairpin mimeticsElectronic supplementary
 information (ESI) available: temperature and concentration-dependent
 chemical shifts and melting curves of the investigated molecules in
 different solvents and details of the X-ray analysis. See
 http://www.rsc.org/suppdata/nj/b1/b111241d/
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              834
_journal_paper_doi               10.1039/b111241d
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C26 H30 N4 O4'
_chemical_formula_weight         462.54
_chemical_name_systematic
;
((S,S)-2-[2'-(2''-Acetylamino-3''-methyl-butyrylamino)-phenylethynyl]-N-
(1-methyl-carbamoyl-ethyl)-benzamide
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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           SHELXL-97
_cell_angle_alpha                89.9940(10)
_cell_angle_beta                 99.5760(10)
_cell_angle_gamma                118.9010(10)
_cell_formula_units_Z            2
_cell_length_a                   9.63290(10)
_cell_length_b                   9.62810(10)
_cell_length_c                   15.90510(10)
_cell_measurement_temperature    183(2)
_cell_volume                     1267.91(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14634
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_correction_T_min  0.9652
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         5091
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                3672
_reflns_number_total             5091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111241d.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7050805
loop_
_symmetry_equiv_pos_as_xyz
'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
C1A C 0.1670(7) 0.2056(8) 0.5700(4) 0.0425(14) Uani 1 1 d . . .
H1A1 H 0.0705 0.1375 0.5270 0.11(3) Uiso 1 1 calc R . .
H1A2 H 0.2449 0.1672 0.5727 0.07(2) Uiso 1 1 calc R . .
H1A3 H 0.2158 0.3154 0.5542 0.07(2) Uiso 1 1 calc R . .
C2A C 0.1193(6) 0.2004(6) 0.6581(3) 0.0302(11) Uani 1 1 d . . .
O3A O 0.0044(5) 0.2188(6) 0.6664(3) 0.0521(12) Uani 1 1 d . . .
N4A N 0.2136(5) 0.1816(5) 0.7237(3) 0.0302(10) Uani 1 1 d . . .
H4A H 0.2904 0.1638 0.7125 0.038(16) Uiso 1 1 calc R . .
C5A C 0.1959(6) 0.1891(6) 0.8141(3) 0.0271(11) Uani 1 1 d . . .
H5A H 0.0986 0.2001 0.8169 0.021(12) Uiso 1 1 calc R . .
C6A C 0.1786(6) 0.0373(6) 0.8553(3) 0.0292(11) Uani 1 1 d . . .
H6A H 0.2733 0.0248 0.8482 0.016(11) Uiso 1 1 calc R . .
C7A C 0.1794(7) 0.0529(7) 0.9513(3) 0.0376(13) Uani 1 1 d . . .
H7A1 H 0.0915 0.0723 0.9597 0.07(2) Uiso 1 1 calc R . .
H7A2 H 0.2830 0.1422 0.9799 0.026(13) Uiso 1 1 calc R . .
H7A3 H 0.1644 -0.0457 0.9758 0.008(10) Uiso 1 1 calc R . .
C8A C 0.0244(7) -0.1116(7) 0.8112(4) 0.0450(15) Uani 1 1 d . . .
H8A1 H 0.0194 -0.2062 0.8368 0.052(18) Uiso 1 1 calc R . .
H8A2 H 0.0254 -0.1211 0.7500 0.048(17) Uiso 1 1 calc R . .
H8A3 H -0.0701 -0.1029 0.8187 0.06(2) Uiso 1 1 calc R . .
C9A C 0.3461(5) 0.3354(6) 0.8600(3) 0.0236(10) Uani 1 1 d . . .
O10A O 0.4801(4) 0.3494(4) 0.8588(2) 0.0310(8) Uani 1 1 d . . .
N11A N 0.3243(5) 0.4477(5) 0.8997(3) 0.0267(9) Uani 1 1 d . . .
H11A H 0.2238 0.4228 0.9003 0.030(14) Uiso 1 1 calc R . .
C12A C 0.4459(6) 0.6001(6) 0.9400(3) 0.0253(10) Uani 1 1 d . . .
C13A C 0.6110(6) 0.6563(6) 0.9457(3) 0.0307(12) Uani 1 1 d . . .
H13A H 0.6471 0.5902 0.9238 0.041(16) Uiso 1 1 calc R . .
C14A C 0.7228(6) 0.8092(7) 0.9834(4) 0.0365(13) Uani 1 1 d . . .
H14A H 0.8345 0.8464 0.9855 0.041(16) Uiso 1 1 calc R . .
C15A C 0.6759(7) 0.9095(7) 1.0183(4) 0.0406(14) Uani 1 1 d . . .
H15A H 0.7537 1.0136 1.0436 0.031(14) Uiso 1 1 calc R . .
C16A C 0.5113(7) 0.8519(6) 1.0149(3) 0.0347(12) Uani 1 1 d . . .
H16A H 0.4768 0.9176 1.0389 0.033(15) Uiso 1 1 calc R . .
C17A C 0.3954(6) 0.6987(6) 0.9766(3) 0.0289(11) Uani 1 1 d . . .
C18A C 0.2273(6) 0.6385(6) 0.9816(3) 0.0300(11) Uani 1 1 d . . .
C19A C 0.0920(6) 0.5816(6) 0.9920(3) 0.0282(11) Uani 1 1 d . . .
C20A C -0.0655(6) 0.5064(6) 1.0180(3) 0.0274(11) Uani 1 1 d . . .
C21A C -0.0869(7) 0.5772(7) 1.0884(3) 0.0368(13) Uani 1 1 d . . .
H21A H -0.0032 0.6781 1.1150 0.08(2) Uiso 1 1 calc R . .
C22A C -0.2304(7) 0.5002(7) 1.1193(3) 0.0399(14) Uani 1 1 d . . .
H22A H -0.2434 0.5473 1.1677 0.034(14) Uiso 1 1 calc R . .
C23A C -0.3544(7) 0.3547(7) 1.0794(3) 0.0383(13) Uani 1 1 d . . .
H23A H -0.4518 0.3014 1.1009 0.06(2) Uiso 1 1 calc R . .
C24A C -0.3359(6) 0.2868(6) 1.0077(3) 0.0300(11) Uani 1 1 d . . .
H24A H -0.4225 0.1885 0.9798 0.030(14) Uiso 1 1 calc R . .
C25A C -0.1924(6) 0.3605(6) 0.9760(3) 0.0258(11) Uani 1 1 d . . .
C26A C -0.1723(6) 0.2804(5) 0.9009(3) 0.0252(11) Uani 1 1 d . . .
O27A O -0.0502(4) 0.2666(4) 0.9024(2) 0.0362(9) Uani 1 1 d . . .
N28A N -0.2962(5) 0.2238(5) 0.8333(3) 0.0281(10) Uani 1 1 d . . .
H28A H -0.3769 0.2424 0.8341 0.027(14) Uiso 1 1 calc R . .
C29A C -0.3002(6) 0.1323(6) 0.7586(3) 0.0317(12) Uani 1 1 d . . .
H29A H -0.1873 0.1627 0.7532 0.025(13) Uiso 1 1 calc R . .
C30A C -0.3947(9) -0.0474(8) 0.7681(4) 0.0575(19) Uani 1 1 d . . .
H30A H -0.3448 -0.0712 0.8209 0.050(18) Uiso 1 1 calc R . .
H30B H -0.3926 -0.1071 0.7189 0.039(15) Uiso 1 1 calc R . .
H30C H -0.5068 -0.0783 0.7707 0.07(2) Uiso 1 1 calc R . .
C31A C -0.3829(6) 0.1711(6) 0.6781(3) 0.0284(11) Uani 1 1 d . . .
O32A O -0.5177(4) 0.1582(5) 0.6739(2) 0.0422(10) Uani 1 1 d . . .
N33A N -0.2997(5) 0.2158(6) 0.6143(3) 0.0378(11) Uani 1 1 d . . .
H33A H -0.2030 0.2248 0.6227 0.053(19) Uiso 1 1 calc R . .
C34A C -0.3616(7) 0.2502(8) 0.5316(3) 0.0418(14) Uani 1 1 d . . .
H34A H -0.3822 0.1684 0.4873 0.07(2) Uiso 1 1 calc R . .
H34B H -0.2818 0.3548 0.5179 0.06(2) Uiso 1 1 calc R . .
H34C H -0.4623 0.2506 0.5341 0.07(2) Uiso 1 1 calc R . .
C1B C 0.1721(8) 0.6271(10) 0.6942(4) 0.0555(18) Uani 1 1 d . . .
H1B1 H 0.2069 0.7268 0.7285 0.11(3) Uiso 1 1 calc R . .
H1B2 H 0.2665 0.6155 0.6903 0.059(19) Uiso 1 1 calc R . .
H1B3 H 0.0970 0.5371 0.7215 0.07(2) Uiso 1 1 calc R . .
C2B C 0.0878(6) 0.6299(7) 0.6044(4) 0.0389(14) Uani 1 1 d . . .
O3B O -0.0370(5) 0.6378(6) 0.5938(3) 0.0597(13) Uani 1 1 d . . .
N4B N 0.1540(5) 0.6196(5) 0.5378(3) 0.0336(10) Uani 1 1 d . . .
H4B H 0.2462 0.6188 0.5489 0.06(2) Uiso 1 1 calc R . .
C5B C 0.0803(6) 0.6098(6) 0.4480(3) 0.0300(12) Uani 1 1 d . . .
H5B H -0.0285 0.6002 0.4448 0.030(14) Uiso 1 1 calc R . .
C6B C 0.1871(7) 0.7580(7) 0.4040(4) 0.0379(13) Uani 1 1 d . . .
H6B H 0.2973 0.7691 0.4114 0.057(19) Uiso 1 1 calc R . .
C7B C 0.1185(7) 0.7356(7) 0.3079(4) 0.0379(13) Uani 1 1 d . . .
H7B1 H 0.1139 0.6406 0.2821 0.039(15) Uiso 1 1 calc R . .
H7B2 H 0.1882 0.8293 0.2808 0.046(17) Uiso 1 1 calc R . .
H7B3 H 0.0095 0.7224 0.2992 0.045(16) Uiso 1 1 calc R . .
C8B C 0.2032(9) 0.9077(8) 0.4464(4) 0.0543(18) Uani 1 1 d . . .
H8B1 H 0.2735 1.0005 0.4190 0.06(2) Uiso 1 1 calc R . .
H8B2 H 0.2502 0.9202 0.5074 0.08(2) Uiso 1 1 calc R . .
H8B3 H 0.0964 0.8991 0.4403 0.012(11) Uiso 1 1 calc R . .
C9B C 0.0619(6) 0.4589(6) 0.4043(3) 0.0265(11) Uani 1 1 d . . .
O10B O 0.1797(4) 0.4395(4) 0.4080(2) 0.0355(9) Uani 1 1 d . . .
N11B N -0.0909(5) 0.3506(5) 0.3630(3) 0.0286(9) Uani 1 1 d . . .
H11B H -0.1657 0.3787 0.3612 0.08(3) Uiso 1 1 calc R . .
C12B C -0.1414(6) 0.1973(6) 0.3225(3) 0.0283(11) Uani 1 1 d . . .
C13B C -0.0378(7) 0.1348(6) 0.3186(4) 0.0378(13) Uani 1 1 d . . .
H13B H 0.0737 0.1961 0.3433 0.06(2) Uiso 1 1 calc R . .
C14B C -0.0982(8) -0.0168(7) 0.2787(4) 0.0420(14) Uani 1 1 d . . .
H14B H -0.0264 -0.0574 0.2763 0.06(2) Uiso 1 1 calc R . .
C15B C -0.2599(8) -0.1107(7) 0.2424(4) 0.0431(14) Uani 1 1 d . . .
H15B H -0.2988 -0.2147 0.2162 0.037(15) Uiso 1 1 calc R . .
C16B C -0.3640(7) -0.0502(6) 0.2450(3) 0.0351(12) Uani 1 1 d . . .
H16B H -0.4751 -0.1130 0.2199 0.044(17) Uiso 1 1 calc R . .
C17B C -0.3070(6) 0.1023(6) 0.2842(3) 0.0263(11) Uani 1 1 d . . .
C18B C -0.4156(6) 0.1658(6) 0.2800(3) 0.0299(11) Uani 1 1 d . . .
C19B C -0.5022(6) 0.2250(6) 0.2706(3) 0.0269(11) Uani 1 1 d . . .
C20B C -0.6015(6) 0.2984(6) 0.2457(3) 0.0277(11) Uani 1 1 d . . .
C21B C -0.7316(6) 0.2226(7) 0.1762(3) 0.0339(12) Uani 1 1 d . . .
H21B H -0.7587 0.1210 0.1511 0.030(14) Uiso 1 1 calc R . .
C22B C -0.8208(7) 0.2962(8) 0.1440(4) 0.0433(15) Uani 1 1 d . . .
H22B H -0.9073 0.2455 0.0964 0.048(17) Uiso 1 1 calc R . .
C23B C -0.7835(7) 0.4431(8) 0.1813(3) 0.0414(15) Uani 1 1 d . . .
H23B H -0.8434 0.4938 0.1590 0.052(18) Uiso 1 1 calc R . .
C24B C -0.6567(6) 0.5166(7) 0.2523(3) 0.0337(12) Uani 1 1 d . . .
H24B H -0.6330 0.6163 0.2784 0.040(16) Uiso 1 1 calc R . .
C25B C -0.5650(6) 0.4457(6) 0.2851(3) 0.0262(11) Uani 1 1 d . . .
C26B C -0.4251(6) 0.5320(6) 0.3589(3) 0.0255(11) Uani 1 1 d . . .
O27B O -0.2912(4) 0.5453(4) 0.3583(2) 0.0360(9) Uani 1 1 d . . .
N28B N -0.4598(5) 0.5952(5) 0.4235(3) 0.0285(9) Uani 1 1 d . . .
H28B H -0.5603 0.5739 0.4208 0.040(16) Uiso 1 1 calc R . .
C29B C -0.3383(6) 0.6970(6) 0.4976(3) 0.0319(12) Uani 1 1 d . . .
H29B H -0.2389 0.6872 0.5007 0.040(15) Uiso 1 1 calc R . .
C30B C -0.2951(8) 0.8727(7) 0.4900(4) 0.0493(16) Uani 1 1 d . . .
H30D H -0.2456 0.9098 0.4395 0.08(2) Uiso 1 1 calc R . .
H30E H -0.2188 0.9382 0.5415 0.07(2) Uiso 1 1 calc R . .
H30F H -0.3934 0.8814 0.4841 0.08(2) Uiso 1 1 calc R . .
C31B C -0.4067(5) 0.6427(6) 0.5783(3) 0.0264(11) Uani 1 1 d . . .
O32B O -0.5410(4) 0.6239(5) 0.5847(2) 0.0434(10) Uani 1 1 d . . .
N33B N -0.3146(5) 0.6166(5) 0.6420(3) 0.0305(10) Uani 1 1 d . . .
H33B H -0.2192 0.6331 0.6351 0.043(17) Uiso 1 1 calc R . .
C34B C -0.3667(7) 0.5621(7) 0.7220(4) 0.0378(13) Uani 1 1 d . . .
H34D H -0.3669 0.6482 0.7548 0.08(2) Uiso 1 1 calc R . .
H34E H -0.2925 0.5312 0.7554 0.09(3) Uiso 1 1 calc R . .
H34F H -0.4759 0.4701 0.7100 0.07(2) 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 0.0033 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
O3A C2A N4A 123.3(5) . . ?
O3A C2A C1A 120.7(5) . . ?
N4A C2A C1A 116.0(4) . . ?
C2A N4A C5A 123.6(4) . . ?
C2A N4A H4A 118.2 . . ?
C5A N4A H4A 118.2 . . ?
N4A C5A C9A 106.7(4) . . ?
N4A C5A C6A 110.6(4) . . ?
C9A C5A C6A 110.6(4) . . ?
N4A C5A H5A 109.6 . . ?
C9A C5A H5A 109.6 . . ?
C6A C5A H5A 109.6 . . ?
C7A C6A C8A 110.1(5) . . ?
C7A C6A C5A 110.7(4) . . ?
C8A C6A C5A 111.4(4) . . ?
C7A C6A H6A 108.2 . . ?
C8A C6A H6A 108.2 . . ?
C5A C6A H6A 108.2 . . ?
C6A C7A H7A1 109.5 . . ?
C6A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C6A C8A H8A1 109.5 . . ?
C6A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C6A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
O10A C9A N11A 123.6(4) . . ?
O10A C9A C5A 119.5(4) . . ?
N11A C9A C5A 117.0(4) . . ?
C9A N11A C12A 127.3(4) . . ?
C9A N11A H11A 116.3 . . ?
C12A N11A H11A 116.3 . . ?
C13A C12A N11A 123.4(4) . . ?
C13A C12A C17A 118.8(4) . . ?
N11A C12A C17A 117.8(4) . . ?
C12A C13A C14A 120.1(5) . . ?
C12A C13A H13A 119.9 . . ?
C14A C13A H13A 119.9 . . ?
C15A C14A C13A 122.1(5) . . ?
C15A C14A H14A 119.0 . . ?
C13A C14A H14A 119.0 . . ?
C14A C15A C16A 117.9(5) . . ?
C14A C15A H15A 121.1 . . ?
C16A C15A H15A 121.1 . . ?
C17A C16A C15A 121.4(5) . . ?
C17A C16A H16A 119.3 . . ?
C15A C16A H16A 119.3 . . ?
C16A C17A C12A 119.6(5) . . ?
C16A C17A C18A 119.3(5) . . ?
C12A C17A C18A 120.8(4) . . ?
C19A C18A C17A 173.7(6) . . ?
C18A C19A C20A 171.0(5) . . ?
C25A C20A C21A 119.9(5) . . ?
C25A C20A C19A 120.7(4) . . ?
C21A C20A C19A 119.3(5) . . ?
C22A C21A C20A 120.2(5) . . ?
C22A C21A H21A 119.9 . . ?
C20A C21A H21A 119.9 . . ?
C21A C22A C23A 120.1(5) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A C24A 119.9(5) . . ?
C22A C23A H23A 120.1 . . ?
C24A C23A H23A 120.1 . . ?
C25A C24A C23A 121.3(5) . . ?
C25A C24A H24A 119.4 . . ?
C23A C24A H24A 119.4 . . ?
C24A C25A C20A 118.6(4) . . ?
C24A C25A C26A 120.2(4) . . ?
C20A C25A C26A 121.1(4) . . ?
O27A C26A N28A 122.8(4) . . ?
O27A C26A C25A 121.6(4) . . ?
N28A C26A C25A 115.5(4) . . ?
C26A N28A C29A 121.8(4) . . ?
C26A N28A H28A 119.1 . . ?
C29A N28A H28A 119.1 . . ?
N28A C29A C31A 108.8(4) . . ?
N28A C29A C30A 110.3(5) . . ?
C31A C29A C30A 109.5(4) . . ?
N28A C29A H29A 109.4 . . ?
C31A C29A H29A 109.4 . . ?
C30A C29A H29A 109.4 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O32A C31A N33A 123.8(5) . . ?
O32A C31A C29A 120.9(5) . . ?
N33A C31A C29A 115.3(4) . . ?
C31A N33A C34A 123.2(4) . . ?
C31A N33A H33A 118.4 . . ?
C34A N33A H33A 118.4 . . ?
N33A C34A H34A 109.5 . . ?
N33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
N33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C2B C1B H1B1 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
O3B C2B N4B 121.7(5) . . ?
O3B C2B C1B 120.8(5) . . ?
N4B C2B C1B 117.6(5) . . ?
C2B N4B C5B 123.5(4) . . ?
C2B N4B H4B 118.3 . . ?
C5B N4B H4B 118.3 . . ?
N4B C5B C9B 106.2(4) . . ?
N4B C5B C6B 111.5(4) . . ?
C9B C5B C6B 110.4(4) . . ?
N4B C5B H5B 109.6 . . ?
C9B C5B H5B 109.6 . . ?
C6B C5B H5B 109.6 . . ?
C7B C6B C5B 110.4(4) . . ?
C7B C6B C8B 111.5(5) . . ?
C5B C6B C8B 110.5(5) . . ?
C7B C6B H6B 108.1 . . ?
C5B C6B H6B 108.1 . . ?
C8B C6B H6B 108.1 . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C6B C8B H8B1 109.5 . . ?
C6B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C6B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
O10B C9B N11B 123.7(4) . . ?
O10B C9B C5B 120.2(4) . . ?
N11B C9B C5B 116.1(4) . . ?
C9B N11B C12B 126.9(4) . . ?
C9B N11B H11B 116.6 . . ?
C12B N11B H11B 116.6 . . ?
N11B C12B C13B 124.0(5) . . ?
N11B C12B C17B 117.8(4) . . ?
C13B C12B C17B 118.2(5) . . ?
C12B C13B C14B 120.0(5) . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C15B C14B C13B 122.0(5) . . ?
C15B C14B H14B 119.0 . . ?
C13B C14B H14B 119.0 . . ?
C14B C15B C16B 118.8(5) . . ?
C14B C15B H15B 120.6 . . ?
C16B C15B H15B 120.6 . . ?
C17B C16B C15B 120.6(5) . . ?
C17B C16B H16B 119.7 . . ?
C15B C16B H16B 119.7 . . ?
C16B C17B C12B 120.4(5) . . ?
C16B C17B C18B 119.1(5) . . ?
C12B C17B C18B 120.4(4) . . ?
C19B C18B C17B 174.7(5) . . ?
C18B C19B C20B 170.9(5) . . ?
C21B C20B C25B 120.1(4) . . ?
C21B C20B C19B 117.9(4) . . ?
C25B C20B C19B 121.9(4) . . ?
C20B C21B C22B 120.1(5) . . ?
C20B C21B H21B 119.9 . . ?
C22B C21B H21B 119.9 . . ?
C23B C22B C21B 120.1(5) . . ?
C23B C22B H22B 119.9 . . ?
C21B C22B H22B 119.9 . . ?
C24B C23B C22B 119.7(5) . . ?
C24B C23B H23B 120.1 . . ?
C22B C23B H23B 120.1 . . ?
C23B C24B C25B 121.1(5) . . ?
C23B C24B H24B 119.4 . . ?
C25B C24B H24B 119.4 . . ?
C24B C25B C20B 118.7(4) . . ?
C24B C25B C26B 119.5(4) . . ?
C20B C25B C26B 121.8(4) . . ?
O27B C26B N28B 124.1(4) . . ?
O27B C26B C25B 121.8(4) . . ?
N28B C26B C25B 114.1(4) . . ?
C26B N28B C29B 123.3(4) . . ?
C26B N28B H28B 118.3 . . ?
C29B N28B H28B 118.3 . . ?
N28B C29B C31B 108.7(4) . . ?
N28B C29B C30B 110.4(5) . . ?
C31B C29B C30B 109.2(4) . . ?
N28B C29B H29B 109.5 . . ?
C31B C29B H29B 109.5 . . ?
C30B C29B H29B 109.5 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O32B C31B N33B 121.9(5) . . ?
O32B C31B C29B 121.4(4) . . ?
N33B C31B C29B 116.7(4) . . ?
C31B N33B C34B 122.2(4) . . ?
C31B N33B H33B 118.9 . . ?
C34B N33B H33B 118.9 . . ?
N33B C34B H34D 109.5 . . ?
N33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
N33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 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
C1A C2A 1.540(7) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A O3A 1.229(6) . ?
C2A N4A 1.338(7) . ?
N4A C5A 1.482(6) . ?
N4A H4A 0.8800 . ?
C5A C9A 1.513(7) . ?
C5A C6A 1.547(7) . ?
C5A H5A 1.0000 . ?
C6A C7A 1.534(7) . ?
C6A C8A 1.532(7) . ?
C6A H6A 1.0000 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A O10A 1.235(5) . ?
C9A N11A 1.369(6) . ?
N11A C12A 1.423(6) . ?
N11A H11A 0.8800 . ?
C12A C13A 1.396(7) . ?
C12A C17A 1.420(7) . ?
C13A C14A 1.393(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.396(8) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.395(8) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.405(7) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.450(7) . ?
C18A C19A 1.186(7) . ?
C19A C20A 1.464(7) . ?
C20A C25A 1.408(7) . ?
C20A C21A 1.405(7) . ?
C21A C22A 1.392(8) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.386(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.392(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.398(7) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.511(7) . ?
C26A O27A 1.242(6) . ?
C26A N28A 1.350(6) . ?
N28A C29A 1.463(6) . ?
N28A H28A 0.8800 . ?
C29A C31A 1.537(7) . ?
C29A C30A 1.539(9) . ?
C29A H29A 1.0000 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A O32A 1.234(6) . ?
C31A N33A 1.339(7) . ?
N33A C34A 1.458(7) . ?
N33A H33A 0.8800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C1B C2B 1.528(9) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B O3B 1.225(6) . ?
C2B N4B 1.350(7) . ?
N4B C5B 1.466(7) . ?
N4B H4B 0.8800 . ?
C5B C9B 1.528(7) . ?
C5B C6B 1.550(8) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.533(8) . ?
C6B C8B 1.519(8) . ?
C6B H6B 1.0000 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B O10B 1.229(6) . ?
C9B N11B 1.371(6) . ?
N11B C12B 1.425(6) . ?
N11B H11B 0.8800 . ?
C12B C13B 1.401(7) . ?
C12B C17B 1.422(7) . ?
C13B C14B 1.389(8) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.384(8) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.388(8) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.397(7) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.438(7) . ?
C18B C19B 1.209(7) . ?
C19B C20B 1.449(7) . ?
C20B C21B 1.407(7) . ?
C20B C25B 1.404(7) . ?
C21B C22B 1.395(8) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.385(9) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.404(7) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.396(7) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.509(7) . ?
C26B O27B 1.235(5) . ?
C26B N28B 1.359(6) . ?
N28B C29B 1.466(6) . ?
N28B H28B 0.8800 . ?
C29B C31B 1.518(7) . ?
C29B C30B 1.544(8) . ?
C29B H29B 1.0000 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B O32B 1.238(6) . ?
C31B N33B 1.339(6) . ?
N33B C34B 1.451(7) . ?
N33B H33B 0.8800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 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
N4A H4A O32A 0.88 2.07 2.937(5) 169.5 1_655
N11A H11A O27A 0.88 2.33 3.167(5) 159.3 .
N28A H28A O10A 0.88 2.16 3.013(5) 163.4 1_455
N33A H33A O3A 0.88 2.03 2.895(6) 166.7 .
C5A H5A O3A 1.00 2.45 2.841(6) 102.4 .
C5A H5A O27A 1.00 2.42 3.311(6) 148.2 .
C13A H13A O10A 0.95 2.21 2.838(6) 122.9 .
C29A H29A O3A 1.00 2.34 3.244(6) 149.4 .
C34A H34C O32A 0.98 2.44 2.830(7) 103.2 .
N4B H4B O32B 0.88 2.01 2.889(5) 175.0 1_655
N11B H11B O27B 0.88 2.43 3.270(5) 160.3 .
N28B H28B O10B 0.88 2.17 3.008(5) 160.3 1_455
N33B H33B O3B 0.88 1.95 2.817(6) 166.2 .
C5B H5B O3B 1.00 2.42 2.809(6) 102.5 .
C5B H5B O27B 1.00 2.47 3.374(6) 149.4 .
C13B H13B O10B 0.95 2.22 2.843(7) 122.2 .
C29B H29B O3B 1.00 2.48 3.349(7) 145.3 .
C29B H29B O27B 1.00 2.49 2.867(6) 101.8 .
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
O3A C2A N4A C5A -3.3(8) . . . . ?
C1A C2A N4A C5A 174.0(5) . . . . ?
C2A N4A C5A C9A -113.6(5) . . . . ?
C2A N4A C5A C6A 126.1(5) . . . . ?
N4A C5A C6A C7A 173.6(4) . . . . ?
C9A C5A C6A C7A 55.6(5) . . . . ?
N4A C5A C6A C8A -63.6(5) . . . . ?
C9A C5A C6A C8A 178.4(4) . . . . ?
N4A C5A C9A O10A -56.5(5) . . . . ?
C6A C5A C9A O10A 63.8(5) . . . . ?
N4A C5A C9A N11A 122.1(4) . . . . ?
C6A C5A C9A N11A -117.5(4) . . . . ?
O10A C9A N11A C12A 4.6(7) . . . . ?
C5A C9A N11A C12A -174.0(4) . . . . ?
C9A N11A C12A C13A -1.0(7) . . . . ?
C9A N11A C12A C17A 179.4(5) . . . . ?
N11A C12A C13A C14A 177.7(5) . . . . ?
C17A C12A C13A C14A -2.7(7) . . . . ?
C12A C13A C14A C15A 1.5(8) . . . . ?
C13A C14A C15A C16A 0.3(8) . . . . ?
C14A C15A C16A C17A -0.8(8) . . . . ?
C15A C16A C17A C12A -0.4(8) . . . . ?
C15A C16A C17A C18A 174.3(5) . . . . ?
C13A C12A C17A C16A 2.2(7) . . . . ?
N11A C12A C17A C16A -178.2(5) . . . . ?
C13A C12A C17A C18A -172.4(5) . . . . ?
N11A C12A C17A C18A 7.2(7) . . . . ?
C16A C17A C18A C19A -99(5) . . . . ?
C12A C17A C18A C19A 76(5) . . . . ?
C17A C18A C19A C20A 18(8) . . . . ?
C18A C19A C20A C25A -114(3) . . . . ?
C18A C19A C20A C21A 63(3) . . . . ?
C25A C20A C21A C22A 3.1(8) . . . . ?
C19A C20A C21A C22A -173.9(5) . . . . ?
C20A C21A C22A C23A -1.5(8) . . . . ?
C21A C22A C23A C24A -0.8(8) . . . . ?
C22A C23A C24A C25A 1.7(8) . . . . ?
C23A C24A C25A C20A -0.2(7) . . . . ?
C23A C24A C25A C26A 176.9(5) . . . . ?
C21A C20A C25A C24A -2.2(7) . . . . ?
C19A C20A C25A C24A 174.7(4) . . . . ?
C21A C20A C25A C26A -179.3(4) . . . . ?
C19A C20A C25A C26A -2.4(7) . . . . ?
C24A C25A C26A O27A -131.1(5) . . . . ?
C20A C25A C26A O27A 46.0(7) . . . . ?
C24A C25A C26A N28A 48.0(6) . . . . ?
C20A C25A C26A N28A -134.9(5) . . . . ?
O27A C26A N28A C29A 4.0(7) . . . . ?
C25A C26A N28A C29A -175.1(5) . . . . ?
C26A N28A C29A C31A -145.8(4) . . . . ?
C26A N28A C29A C30A 94.0(6) . . . . ?
N28A C29A C31A O32A -53.5(6) . . . . ?
C30A C29A C31A O32A 67.2(6) . . . . ?
N28A C29A C31A N33A 127.7(5) . . . . ?
C30A C29A C31A N33A -111.6(5) . . . . ?
O32A C31A N33A C34A -1.6(8) . . . . ?
C29A C31A N33A C34A 177.1(5) . . . . ?
O3B C2B N4B C5B -2.9(9) . . . . ?
C1B C2B N4B C5B 175.6(6) . . . . ?
C2B N4B C5B C9B -124.2(5) . . . . ?
C2B N4B C5B C6B 115.4(6) . . . . ?
N4B C5B C6B C7B 173.0(4) . . . . ?
C9B C5B C6B C7B 55.1(5) . . . . ?
N4B C5B C6B C8B -63.1(6) . . . . ?
C9B C5B C6B C8B 179.0(5) . . . . ?
N4B C5B C9B O10B -54.9(6) . . . . ?
C6B C5B C9B O10B 66.1(6) . . . . ?
N4B C5B C9B N11B 124.5(5) . . . . ?
C6B C5B C9B N11B -114.5(5) . . . . ?
O10B C9B N11B C12B 3.8(8) . . . . ?
C5B C9B N11B C12B -175.6(5) . . . . ?
C9B N11B C12B C13B -0.6(8) . . . . ?
C9B N11B C12B C17B 179.1(5) . . . . ?
N11B C12B C13B C14B 179.2(5) . . . . ?
C17B C12B C13B C14B -0.6(8) . . . . ?
C12B C13B C14B C15B -0.3(9) . . . . ?
C13B C14B C15B C16B 0.9(9) . . . . ?
C14B C15B C16B C17B -0.5(8) . . . . ?
C15B C16B C17B C12B -0.4(8) . . . . ?
C15B C16B C17B C18B 175.3(5) . . . . ?
N11B C12B C17B C16B -178.8(5) . . . . ?
C13B C12B C17B C16B 1.0(7) . . . . ?
N11B C12B C17B C18B 5.5(7) . . . . ?
C13B C12B C17B C18B -174.7(5) . . . . ?
C16B C17B C18B C19B -94(6) . . . . ?
C12B C17B C18B C19B 81(6) . . . . ?
C17B C18B C19B C20B 20(8) . . . . ?
C18B C19B C20B C21B 58(3) . . . . ?
C18B C19B C20B C25B -118(3) . . . . ?
C25B C20B C21B C22B 2.5(8) . . . . ?
C19B C20B C21B C22B -173.5(5) . . . . ?
C20B C21B C22B C23B -1.1(8) . . . . ?
C21B C22B C23B C24B -0.8(9) . . . . ?
C22B C23B C24B C25B 1.3(8) . . . . ?
C23B C24B C25B C20B 0.0(8) . . . . ?
C23B C24B C25B C26B 177.3(5) . . . . ?
C21B C20B C25B C24B -1.9(7) . . . . ?
C19B C20B C25B C24B 173.9(5) . . . . ?
C21B C20B C25B C26B -179.1(5) . . . . ?
C19B C20B C25B C26B -3.3(7) . . . . ?
C24B C25B C26B O27B -132.5(5) . . . . ?
C20B C25B C26B O27B 44.7(7) . . . . ?
C24B C25B C26B N28B 46.1(7) . . . . ?
C20B C25B C26B N28B -136.7(5) . . . . ?
O27B C26B N28B C29B 4.7(8) . . . . ?
C25B C26B N28B C29B -173.8(5) . . . . ?
C26B N28B C29B C31B -134.8(5) . . . . ?
C26B N28B C29B C30B 105.3(6) . . . . ?
N28B C29B C31B O32B -50.8(6) . . . . ?
C30B C29B C31B O32B 69.8(6) . . . . ?
N28B C29B C31B N33B 129.3(4) . . . . ?
C30B C29B C31B N33B -110.1(5) . . . . ?
O32B C31B N33B C34B 1.1(7) . . . . ?
C29B C31B N33B C34B -179.0(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652847
