#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/75/2017574.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017574
loop_
_publ_author_name
'Makowski, Maciej'
'Lisowski, Marek'
'Maciag, Anna'
'Wiktor, Maciej'
'Szlachcic, Anna'
'Lis, Tadeusz'
_publ_section_title
;
 Two pentadehydropeptides with different configurations of the \DPhe
 residues
;
_journal_coeditor_code           SK3358
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o119
_journal_page_last               o123
_journal_paper_doi               10.1107/S0108270110003094
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C29 H33 N5 O8 , C H4 O'
_chemical_formula_moiety         'C29 H33 N5 O8 , C H4 O'
_chemical_formula_sum            'C30 H37 N5 O9'
_chemical_formula_weight         611.65
_chemical_name_common
;
Boc⁰--Gly¹--ΔZPhe²--Gly³--ΔZPhe⁴--Gly⁵--OH
;
_chemical_name_systematic
;
(Z,Z)-N-(tert-
butoxycarbonyl)glycylphenylalanylglycylphenylalanylglycine methanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.075(4)
_cell_length_b                   16.577(5)
_cell_length_c                   14.041(4)
_cell_measurement_reflns_used    11531
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67
_cell_measurement_theta_min      4
_cell_volume                     3030.2(17)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type
'Oxford Xcalibur PX κ-geometry diffractometer with CCD area detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22848
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.46
_diffrn_reflns_theta_min         4.32
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2003);
analytical numeric absorption correction using a multifaceted
crystal model based on the expressions derived by Clark & Reid
(1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0695
_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)+(0.1323P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                3735
_reflns_number_total             5247
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3358.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2017574
_cod_database_fobs_code          2017574
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.26814(18) 0.72365(14) 0.36833(19) 0.0280(5) Uani d . 1 . .
H H1 0.2873 0.6744 0.3909 0.034 Uiso calc R 1 . .
C C6 0.3470(2) 0.78181(17) 0.3745(2) 0.0278(6) Uani d . 1 . .
H H6A 0.3724 0.8082 0.4429 0.033 Uiso calc R 1 . .
H H6B 0.3181 0.8239 0.3213 0.033 Uiso calc R 1 . .
C C7 0.4351(2) 0.73926(17) 0.3581(2) 0.0246(6) Uani d . 1 . .
O O3 0.44855(15) 0.66627(11) 0.37249(15) 0.0272(5) Uani d . 1 . .
N N2 0.49897(17) 0.78791(13) 0.33221(18) 0.0248(5) Uani d . 1 . .
H H2 0.4839 0.8396 0.3225 0.030 Uiso calc R 1 . .
C C8 0.5894(2) 0.75947(16) 0.3199(2) 0.0270(6) Uani d . 1 . .
C C16 0.5812(2) 0.68712(16) 0.2521(2) 0.0267(6) Uani d . 1 . .
O O4 0.65949(15) 0.64671(12) 0.26314(16) 0.0312(5) Uani d . 1 . .
C C9 0.6805(2) 0.79664(17) 0.3586(2) 0.0285(6) Uani d . 1 . .
H H9 0.7317 0.7734 0.3384 0.034 Uiso calc R 1 . .
C C10 0.7155(2) 0.86709(18) 0.4268(2) 0.0307(7) Uani d . 1 . .
C C11 0.7957(2) 0.91261(19) 0.4184(3) 0.0356(7) Uani d . 1 . .
H H11 0.8247 0.8977 0.3699 0.043 Uiso calc R 1 . .
C C12 0.8330(3) 0.9799(2) 0.4812(3) 0.0398(8) Uani d . 1 . .
H H12 0.8862 1.0115 0.4740 0.048 Uiso calc R 1 . .
C C13 0.7932(3) 1.0008(2) 0.5536(3) 0.0372(8) Uani d . 1 . .
H H13 0.8181 1.0471 0.5955 0.045 Uiso calc R 1 . .
C C14 0.7166(2) 0.95404(19) 0.5650(2) 0.0349(7) Uani d . 1 . .
H H14 0.6911 0.9674 0.6167 0.042 Uiso calc R 1 . .
C C15 0.6771(2) 0.88835(19) 0.5022(2) 0.0352(7) Uani d . 1 . .
H H15 0.6237 0.8574 0.5099 0.042 Uiso calc R 1 . .
N N3 0.48911(18) 0.66704(13) 0.18267(18) 0.0265(5) Uani d . 1 . .
H H3 0.4365 0.6997 0.1702 0.032 Uiso calc R 1 . .
C C17 0.4762(2) 0.59103(16) 0.1277(2) 0.0281(6) Uani d . 1 . .
H H17A 0.5154 0.5933 0.0823 0.034 Uiso calc R 1 . .
H H17B 0.4027 0.5845 0.0832 0.034 Uiso calc R 1 . .
C C18 0.5110(2) 0.51739(16) 0.1972(2) 0.0255(6) Uani d . 1 . .
O O5 0.53758(15) 0.45555(11) 0.16629(16) 0.0292(5) Uani d . 1 . .
N N4 0.50751(17) 0.52488(13) 0.29175(18) 0.0250(5) Uani d . 1 . .
H H4 0.4819 0.5690 0.3075 0.030 Uiso calc R 1 . .
C C19 0.5450(2) 0.46189(16) 0.3666(2) 0.0259(6) Uani d . 1 . .
C C27 0.6582(2) 0.44742(17) 0.4102(2) 0.0259(6) Uani d . 1 . .
O O6 0.69518(16) 0.38476(12) 0.45894(16) 0.0329(5) Uani d . 1 . .
C C20 0.4865(2) 0.41800(17) 0.4030(2) 0.0274(6) Uani d . 1 . .
H H20 0.5232 0.3787 0.4525 0.033 Uiso calc R 1 . .
C C21 0.3759(2) 0.41981(18) 0.3798(2) 0.0312(7) Uani d . 1 . .
C C22 0.3116(2) 0.48491(19) 0.3350(3) 0.0351(7) Uani d . 1 . .
H H22 0.3392 0.5320 0.3165 0.042 Uiso calc R 1 . .
C C23 0.2075(2) 0.4816(2) 0.3170(3) 0.0394(8) Uani d . 1 . .
H H23 0.1643 0.5261 0.2862 0.047 Uiso calc R 1 . .
C C24 0.1668(3) 0.4133(2) 0.3440(3) 0.0417(8) Uani d . 1 . .
H H24 0.0952 0.4102 0.3296 0.050 Uiso calc R 1 . .
C C25 0.2300(3) 0.3498(2) 0.3916(3) 0.0466(9) Uani d . 1 . .
H H25 0.2027 0.3039 0.4129 0.056 Uiso calc R 1 . .
C C26 0.3328(3) 0.3529(2) 0.4084(3) 0.0406(8) Uani d . 1 . .
H H26 0.3755 0.3083 0.4402 0.049 Uiso calc R 1 . .
N N5 0.71833(18) 0.50571(14) 0.39857(19) 0.0280(6) Uani d . 1 . .
H H5 0.6911 0.5499 0.3643 0.034 Uiso calc R 1 . .
C C28 0.8285(2) 0.49550(19) 0.4429(2) 0.0319(7) Uani d . 1 . .
H H28A 0.8486 0.4781 0.5153 0.038 Uiso calc R 1 . .
H H28B 0.8611 0.5485 0.4434 0.038 Uiso calc R 1 . .
C C29 0.8706(2) 0.43573(18) 0.3882(2) 0.0299(7) Uani d . 1 . .
O O7 0.95460(16) 0.40587(14) 0.42783(17) 0.0399(6) Uani d . 1 . .
O O8 0.80713(15) 0.42104(13) 0.29250(16) 0.0345(5) Uani d . 1 . .
H H8 0.8290 0.3816 0.2692 0.041 Uiso calc R 1 . .
C C5 0.1673(2) 0.74092(17) 0.3299(2) 0.0282(6) Uani d . 1 . .
O O2 0.13123(15) 0.80698(12) 0.29598(17) 0.0343(5) Uani d . 1 . .
O O1 0.11127(15) 0.67657(12) 0.33329(16) 0.0316(5) Uani d . 1 . .
C C1 -0.0021(2) 0.6782(2) 0.2818(2) 0.0344(7) Uani d . 1 . .
C C2 -0.0322(2) 0.5933(2) 0.2988(3) 0.0414(8) Uani d . 1 . .
H H2A -0.0023 0.5548 0.2652 0.050 Uiso calc R 1 . .
H H2B -0.1072 0.5883 0.2694 0.050 Uiso calc R 1 . .
H H2C -0.0066 0.5820 0.3728 0.050 Uiso calc R 1 . .
C C3 -0.0321(2) 0.6939(2) 0.1677(3) 0.0378(8) Uani d . 1 . .
H H3A -0.0151 0.7497 0.1574 0.045 Uiso calc R 1 . .
H H3B -0.1061 0.6852 0.1318 0.045 Uiso calc R 1 . .
H H3C 0.0056 0.6569 0.1403 0.045 Uiso calc R 1 . .
C C4 -0.0467(2) 0.7379(2) 0.3358(3) 0.0420(8) Uani d . 1 . .
H H4A -0.0278 0.7929 0.3242 0.050 Uiso calc R 1 . .
H H4B -0.0192 0.7266 0.4099 0.050 Uiso calc R 1 . .
H H4C -0.1216 0.7329 0.3083 0.050 Uiso calc R 1 . .
O O9 0.70230(17) 0.24213(14) 0.36859(19) 0.0431(6) Uani d . 1 . .
H H9M 0.7051 0.2873 0.3967 0.052 Uiso calc R 1 . .
C C30 0.8004(3) 0.2062(2) 0.4068(3) 0.0416(8) Uani d . 1 . .
H H30A 0.8002 0.1584 0.3655 0.050 Uiso calc R 1 . .
H H30B 0.8181 0.1902 0.4787 0.050 Uiso calc R 1 . .
H H30C 0.8513 0.2449 0.4026 0.050 Uiso calc R 1 . .
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'
N N 0.0311 0.0180 '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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 N1 C6 . . 123.5(2) ?
C5 N1 H1 . . 118.3 ?
C6 N1 H1 . . 118.3 ?
N1 C6 C7 . . 109.5(2) ?
N1 C6 H6A . . 109.8 ?
C7 C6 H6A . . 109.8 ?
N1 C6 H6B . . 109.8 ?
C7 C6 H6B . . 109.8 ?
H6A C6 H6B . . 108.2 ?
O3 C7 N2 . . 123.6(3) ?
O3 C7 C6 . . 121.0(2) ?
N2 C7 C6 . . 115.3(2) ?
C7 N2 C8 . . 123.2(2) ?
C7 N2 H2 . . 118.4 ?
C8 N2 H2 . . 118.4 ?
C9 C8 N2 . . 124.0(3) ?
C9 C8 C16 . . 117.0(3) ?
N2 C8 C16 . . 118.8(2) y
O4 C16 N3 . . 121.6(3) ?
O4 C16 C8 . . 119.8(3) ?
N3 C16 C8 . . 118.6(3) ?
C8 C9 C10 . . 131.4(3) y
C8 C9 H9 . . 114.3 ?
C10 C9 H9 . . 114.3 ?
C11 C10 C15 . . 118.9(3) ?
C11 C10 C9 . . 117.0(3) ?
C15 C10 C9 . . 124.1(3) ?
C12 C11 C10 . . 119.9(3) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C13 C12 C11 . . 120.4(3) ?
C13 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
C12 C13 C14 . . 119.8(3) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C15 C14 C13 . . 120.7(3) ?
C15 C14 H14 . . 119.7 ?
C13 C14 H14 . . 119.7 ?
C14 C15 C10 . . 120.2(3) ?
C14 C15 H15 . . 119.9 ?
C10 C15 H15 . . 119.9 ?
C16 N3 C17 . . 119.7(2) ?
C16 N3 H3 . . 120.1 ?
C17 N3 H3 . . 120.1 ?
N3 C17 C18 . . 114.2(2) ?
N3 C17 H17A . . 108.7 ?
C18 C17 H17A . . 108.7 ?
N3 C17 H17B . . 108.7 ?
C18 C17 H17B . . 108.7 ?
H17A C17 H17B . . 107.6 ?
O5 C18 N4 . . 123.6(3) ?
O5 C18 C17 . . 120.7(3) ?
N4 C18 C17 . . 115.6(2) ?
C18 N4 C19 . . 120.8(2) ?
C18 N4 H4 . . 119.6 ?
C19 N4 H4 . . 119.6 ?
C20 C19 N4 . . 124.6(3) ?
C20 C19 C27 . . 118.2(3) ?
N4 C19 C27 . . 117.1(2) y
O6 C27 N5 . . 121.3(3) ?
O6 C27 C19 . . 121.2(3) ?
N5 C27 C19 . . 117.5(2) ?
C19 C20 C21 . . 131.4(3) y
C19 C20 H20 . . 114.3 ?
C21 C20 H20 . . 114.3 ?
C26 C21 C22 . . 117.8(3) ?
C26 C21 C20 . . 117.5(3) ?
C22 C21 C20 . . 124.6(3) ?
C23 C22 C21 . . 120.6(3) ?
C23 C22 H22 . . 119.7 ?
C21 C22 H22 . . 119.7 ?
C24 C23 C22 . . 120.0(3) ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C25 C24 C23 . . 120.0(3) ?
C25 C24 H24 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C24 C25 C26 . . 119.9(3) ?
C24 C25 H25 . . 120.1 ?
C26 C25 H25 . . 120.1 ?
C25 C26 C21 . . 121.6(3) ?
C25 C26 H26 . . 119.2 ?
C21 C26 H26 . . 119.2 ?
C27 N5 C28 . . 119.3(2) ?
C27 N5 H5 . . 120.4 ?
C28 N5 H5 . . 120.4 ?
N5 C28 C29 . . 115.0(3) ?
N5 C28 H28A . . 108.5 ?
C29 C28 H28A . . 108.5 ?
N5 C28 H28B . . 108.5 ?
C29 C28 H28B . . 108.5 ?
H28A C28 H28B . . 107.5 ?
O7 C29 O8 . . 123.9(3) ?
O7 C29 C28 . . 122.8(3) ?
O8 C29 C28 . . 113.3(3) ?
C29 O8 H8 . . 109.5 ?
O2 C5 O1 . . 124.4(3) ?
O2 C5 N1 . . 124.4(3) ?
O1 C5 N1 . . 111.3(2) ?
C5 O1 C1 . . 120.6(2) ?
O1 C1 C2 . . 102.7(2) ?
O1 C1 C3 . . 109.5(2) ?
C2 C1 C3 . . 110.1(3) ?
O1 C1 C4 . . 109.9(3) ?
C2 C1 C4 . . 109.5(3) ?
C3 C1 C4 . . 114.4(3) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C1 C4 H4A . . 109.5 ?
C1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C30 O9 H9M . . 109.5 ?
O9 C30 H30A . . 109.5 ?
O9 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
O9 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C5 . 1.344(4) ?
N1 C6 . 1.448(4) ?
N1 H1 . 0.8800 ?
C6 C7 . 1.519(4) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 O3 . 1.229(3) ?
C7 N2 . 1.355(4) ?
N2 C8 . 1.428(3) y
N2 H2 . 0.8800 ?
C8 C9 . 1.339(4) y
C8 C16 . 1.508(4) y
C16 O4 . 1.248(3) y
C16 N3 . 1.334(4) ?
C9 C10 . 1.471(4) y
C9 H9 . 0.9500 ?
C10 C11 . 1.400(4) ?
C10 C15 . 1.404(5) ?
C11 C12 . 1.394(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.379(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.386(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.379(4) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
N3 C17 . 1.453(4) ?
N3 H3 . 0.8800 ?
C17 C18 . 1.523(4) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 O5 . 1.226(3) ?
C18 N4 . 1.353(4) ?
N4 C19 . 1.433(4) y
N4 H4 . 0.8800 ?
C19 C20 . 1.336(4) y
C19 C27 . 1.493(4) y
C27 O6 . 1.244(3) y
C27 N5 . 1.335(4) ?
C20 C21 . 1.465(4) y
C20 H20 . 0.9500 ?
C21 C26 . 1.395(4) ?
C21 C22 . 1.395(4) ?
C22 C23 . 1.390(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.386(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.376(5) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.376(5) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
N5 C28 . 1.445(4) ?
N5 H5 . 0.8800 ?
C28 C29 . 1.506(4) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 O7 . 1.206(4) ?
C29 O8 . 1.323(4) ?
O8 H8 . 0.8400 ?
C5 O2 . 1.225(3) ?
C5 O1 . 1.338(3) ?
O1 C1 . 1.481(3) ?
C1 C2 . 1.514(5) ?
C1 C3 . 1.516(5) ?
C1 C4 . 1.520(5) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
O9 C30 . 1.410(4) ?
O9 H9M . 0.8400 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O8 H8 O2 2_645 0.84 1.75 2.587(3) 172
N1 H1 O6 3_666 0.88 2.25 2.903(3) 131
N4 H4 O3 . 0.88 1.99 2.860(3) 168
N5 H5 O4 . 0.88 2.08 2.927(3) 162
O9 H9M O6 . 0.84 1.87 2.703(3) 173
N1 H1 O3 . 0.88 2.38 2.691(3) 101
N4 H4 N3 . 0.88 2.42 2.769(3) 104
N5 H5 N4 . 0.88 2.43 2.788(3) 105
C20 H20 O3 3_666 0.95 2.45 3.246(4) 141
C9 H9 O4 . 0.95 2.40 2.786(4) 104
C3 H3A O2 . 0.98 2.43 2.982(4) 115
C4 H4A O2 . 0.98 2.43 2.993(4) 116
C3 H3B Cg1 4_475 0.98 2.94 3.735(4) 138
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C6 C7 . . . . -146.2(3) ?
N1 C6 C7 O3 . . . . -21.7(4) ?
N1 C6 C7 N2 . . . . 161.6(2) y
O3 C7 N2 C8 . . . . -0.6(4) ?
C6 C7 N2 C8 . . . . 176.0(3) y
C7 N2 C8 C9 . . . . -134.9(3) ?
C7 N2 C8 C16 . . . . 50.4(4) y
C9 C8 C16 O4 . . . . 26.3(4) ?
N2 C8 C16 O4 . . . . -158.7(3) ?
C9 C8 C16 N3 . . . . -155.0(3) ?
N2 C8 C16 N3 . . . . 20.0(4) y
N2 C8 C9 C10 . . . . 5.8(5) y
C16 C8 C9 C10 . . . . -179.4(3) ?
C8 C9 C10 C11 . . . . -152.6(3) y
C8 C9 C10 C15 . . . . 30.8(5) y
C15 C10 C11 C12 . . . . -2.8(5) ?
C9 C10 C11 C12 . . . . -179.6(3) ?
C10 C11 C12 C13 . . . . 1.7(5) ?
C11 C12 C13 C14 . . . . 0.9(5) ?
C12 C13 C14 C15 . . . . -2.3(5) ?
C13 C14 C15 C10 . . . . 1.2(5) ?
C11 C10 C15 C14 . . . . 1.4(5) ?
C9 C10 C15 C14 . . . . 178.0(3) ?
O4 C16 N3 C17 . . . . 8.2(4) ?
C8 C16 N3 C17 . . . . -170.5(2) y
C16 N3 C17 C18 . . . . 54.7(4) y
N3 C17 C18 O5 . . . . -155.0(3) ?
N3 C17 C18 N4 . . . . 26.7(4) y
O5 C18 N4 C19 . . . . 6.2(4) ?
C17 C18 N4 C19 . . . . -175.6(2) y
C18 N4 C19 C20 . . . . -114.3(3) ?
C18 N4 C19 C27 . . . . 68.7(3) y
C20 C19 C27 O6 . . . . 17.4(4) ?
N4 C19 C27 O6 . . . . -165.4(3) ?
C20 C19 C27 N5 . . . . -159.8(3) ?
N4 C19 C27 N5 . . . . 17.4(4) y
N4 C19 C20 C21 . . . . 0.2(5) ?
C27 C19 C20 C21 . . . . 177.2(3) ?
C19 C20 C21 C26 . . . . 162.9(3) ?
C19 C20 C21 C22 . . . . -19.8(5) ?
C26 C21 C22 C23 . . . . -1.8(5) ?
C20 C21 C22 C23 . . . . -179.2(3) ?
C21 C22 C23 C24 . . . . 0.2(5) ?
C22 C23 C24 C25 . . . . 2.1(5) ?
C23 C24 C25 C26 . . . . -2.8(5) ?
C24 C25 C26 C21 . . . . 1.1(5) ?
C22 C21 C26 C25 . . . . 1.1(5) ?
C20 C21 C26 C25 . . . . 178.7(3) ?
O6 C27 N5 C28 . . . . 0.5(4) ?
C19 C27 N5 C28 . . . . 177.7(2) y
C27 N5 C28 C29 . . . . 73.0(4) y
N5 C28 C29 O7 . . . . -161.4(3) ?
N5 C28 C29 O8 . . . . 20.0(4) ?
C6 N1 C5 O2 . . . . 0.3(5) ?
C6 N1 C5 O1 . . . . -179.9(2) y
O2 C5 O1 C1 . . . . 8.4(4) ?
N1 C5 O1 C1 . . . . -171.3(2) y
C5 O1 C1 C2 . . . . 176.4(3) ?
C5 O1 C1 C3 . . . . 59.4(4) ?
C5 O1 C1 C4 . . . . -67.1(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30654226
