#------------------------------------------------------------------------------
#$Date: 2020-05-31 00:52:59 +0300 (Sun, 31 May 2020) $
#$Revision: 252497 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/77/4517736.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_4517736
loop_
_publ_author_name
'Basavalingappa, Vasantha'
'Bera, Santu'
'Xue, Bin'
'O'Donnell, Joseph'
'Guerin, Sarah'
'Cazade, Pierre-Andre'
'Yuan, Hui'
'Haq, Ehtsham Ul'
'Silien, Christophe'
'Tao, Kai'
'Shimon, Linda J. W.'
'Tofail, Syed A. M.'
'Thompson, Damien'
'Kolusheva, Sofiya'
'Yang, Rusen'
'Cao, Yi'
'Gazit, Ehud'
_publ_section_title
;
 Diphenylalanine-Derivative Peptide Assemblies with Increased Aromaticity
 Exhibit Metal-like Rigidity and High Piezoelectricity.
;
_journal_name_full               'ACS nano'
_journal_paper_doi               10.1021/acsnano.0c01654
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_sum            'C35 H36 N2 O5'
_chemical_formula_weight         564.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 113.841(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.3544(16)
_cell_length_b                   5.2948(3)
_cell_length_c                   23.2800(15)
_cell_measurement_reflns_used    3814
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.26
_cell_volume                     2971.3(3)
_computing_cell_refinement       'Bruker Apex3'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Apex3'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21667
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         3.022
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 1950 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0433P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5234
_reflns_number_total             6541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nn0c01654_si_004.cif
_cod_data_source_block           eh107bocdipdip
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4517736
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.33306(7) 0.5160(3) 0.42289(8) 0.0223(4) Uani 1 1 d . . . . .
O2 O 0.30225(7) 0.1950(3) 0.35177(8) 0.0226(4) Uani 1 1 d . . . . .
O3 O 0.30906(7) 0.8401(3) 0.21446(8) 0.0182(4) Uani 1 1 d . . . . .
O4 O 0.29260(8) 0.1453(4) 0.07528(9) 0.0259(5) Uani 1 1 d . . . . .
H4 H 0.2703(14) 0.113(8) 0.0376(16) 0.060(11) Uiso 1 1 d . . . . .
O5 O 0.28292(7) 0.5478(4) 0.04271(8) 0.0226(4) Uani 1 1 d . . . . .
N2 N 0.30596(8) 0.4254(4) 0.18807(10) 0.0144(5) Uani 1 1 d . . . . .
H2N H 0.2955(11) 0.752(6) 0.3340(13) 0.020(8) Uiso 1 1 d . . . . .
N1 N 0.29386(9) 0.6080(4) 0.32205(10) 0.0165(5) Uani 1 1 d . . . . .
H1N H 0.3003(10) 0.279(5) 0.1969(12) 0.013(7) Uiso 1 1 d . . . . .
C1 C 0.26090(9) 0.5581(5) 0.25599(10) 0.0143(5) Uani 1 1 d . . . . .
H1 H 0.250950 0.374825 0.250581 0.017 Uiso 1 1 calc R U . . .
C2 C 0.29448(9) 0.6213(5) 0.21766(11) 0.0145(5) Uani 1 1 d . . . . .
C3 C 0.20712(9) 0.7160(5) 0.23016(11) 0.0157(5) Uani 1 1 d . . . . .
H3 H 0.218607 0.897470 0.235430 0.019 Uiso 1 1 calc R U . . .
C4 C 0.16931(10) 0.6795(5) 0.26447(11) 0.0181(6) Uani 1 1 d . . . . .
C5 C 0.17168(11) 0.4751(6) 0.30249(12) 0.0255(6) Uani 1 1 d . . . . .
H5 H 0.199194 0.348831 0.309713 0.031 Uiso 1 1 calc R U . . .
C6 C 0.13390(12) 0.4535(6) 0.33026(13) 0.0317(7) Uani 1 1 d . . . . .
H6 H 0.136017 0.312920 0.356508 0.038 Uiso 1 1 calc R U . . .
C7 C 0.09342(12) 0.6345(6) 0.31998(14) 0.0332(8) Uani 1 1 d . . . . .
H7 H 0.067712 0.618850 0.338944 0.040 Uiso 1 1 calc R U . . .
C8 C 0.09068(12) 0.8376(6) 0.28201(15) 0.0350(8) Uani 1 1 d . . . . .
H8 H 0.062907 0.962825 0.274463 0.042 Uiso 1 1 calc R U . . .
C9 C 0.12825(11) 0.8589(6) 0.25499(14) 0.0290(7) Uani 1 1 d . . . . .
H9 H 0.126048 1.000646 0.229064 0.035 Uiso 1 1 calc R U . . .
C10 C 0.17685(9) 0.6698(5) 0.16007(11) 0.0153(5) Uani 1 1 d . . . . .
C11 C 0.18288(10) 0.8336(5) 0.11652(12) 0.0202(6) Uani 1 1 d . . . . .
H11 H 0.205312 0.980079 0.130764 0.024 Uiso 1 1 calc R U . . .
C12 C 0.15660(10) 0.7860(6) 0.05257(12) 0.0253(7) Uani 1 1 d . . . . .
H12 H 0.161123 0.899820 0.023441 0.030 Uiso 1 1 calc R U . . .
C13 C 0.12396(10) 0.5743(6) 0.03117(12) 0.0242(6) Uani 1 1 d . . . . .
H13 H 0.105995 0.541895 -0.012612 0.029 Uiso 1 1 calc R U . . .
C14 C 0.11750(11) 0.4095(5) 0.07367(12) 0.0240(6) Uani 1 1 d . . . . .
H14 H 0.094974 0.263460 0.059086 0.029 Uiso 1 1 calc R U . . .
C15 C 0.14390(10) 0.4565(5) 0.13780(12) 0.0205(6) Uani 1 1 d . . . . .
H15 H 0.139354 0.341688 0.166719 0.025 Uiso 1 1 calc R U . . .
C16 C 0.33913(9) 0.4563(5) 0.15128(11) 0.0134(5) Uani 1 1 d . . . . .
H16 H 0.349990 0.637942 0.152916 0.016 Uiso 1 1 calc R U . . .
C17 C 0.30213(10) 0.3896(5) 0.08341(11) 0.0159(6) Uani 1 1 d . . . . .
C18 C 0.39245(9) 0.2959(5) 0.17931(11) 0.0141(5) Uani 1 1 d . . . . .
H18 H 0.380731 0.114909 0.175797 0.017 Uiso 1 1 calc R U . . .
C19 C 0.42301(9) 0.3542(5) 0.24899(11) 0.0148(5) Uani 1 1 d . . . . .
C20 C 0.45613(10) 0.5661(5) 0.26994(12) 0.0224(6) Uani 1 1 d . . . . .
H20 H 0.460946 0.676065 0.240294 0.027 Uiso 1 1 calc R U . . .
C21 C 0.48240(11) 0.6207(6) 0.33348(12) 0.0278(7) Uani 1 1 d . . . . .
H21 H 0.504817 0.767586 0.346990 0.033 Uiso 1 1 calc R U . . .
C22 C 0.47602(11) 0.4617(6) 0.37716(12) 0.0272(7) Uani 1 1 d . . . . .
H22 H 0.493974 0.498497 0.420724 0.033 Uiso 1 1 calc R U . . .
C23 C 0.44348(11) 0.2501(6) 0.35700(12) 0.0305(7) Uani 1 1 d . . . . .
H23 H 0.439048 0.139894 0.386848 0.037 Uiso 1 1 calc R U . . .
C24 C 0.41689(11) 0.1956(6) 0.29309(12) 0.0240(6) Uani 1 1 d . . . . .
H24 H 0.394446 0.048749 0.279716 0.029 Uiso 1 1 calc R U . . .
C25 C 0.43036(9) 0.3232(5) 0.14458(11) 0.0151(5) Uani 1 1 d . . . . .
C26 C 0.42819(10) 0.5234(5) 0.10527(11) 0.0195(6) Uani 1 1 d . . . . .
H26 H 0.400512 0.649766 0.096805 0.023 Uiso 1 1 calc R U . . .
C27 C 0.46673(10) 0.5399(6) 0.07798(12) 0.0241(6) Uani 1 1 d . . . . .
H27 H 0.465144 0.678881 0.051507 0.029 Uiso 1 1 calc R U . . .
C28 C 0.50675(10) 0.3581(6) 0.08892(12) 0.0236(6) Uani 1 1 d . . . . .
H28 H 0.532608 0.370423 0.070092 0.028 Uiso 1 1 calc R U . . .
C29 C 0.50887(11) 0.1576(6) 0.12762(13) 0.0278(7) Uani 1 1 d . . . . .
H29 H 0.536398 0.030766 0.135603 0.033 Uiso 1 1 calc R U . . .
C30 C 0.47098(10) 0.1403(5) 0.15493(12) 0.0236(6) Uani 1 1 d . . . . .
H30 H 0.472813 0.000445 0.181266 0.028 Uiso 1 1 calc R U . . .
C31 C 0.30922(10) 0.4172(5) 0.36456(11) 0.0179(6) Uani 1 1 d . . . . .
C32 C 0.34622(11) 0.3517(5) 0.47828(11) 0.0226(6) Uani 1 1 d . . . . .
C33 C 0.29464(11) 0.2123(6) 0.47485(14) 0.0316(7) Uani 1 1 d . . . . .
H33A H 0.263763 0.331734 0.464184 0.047 Uiso 1 1 calc R U . . .
H33B H 0.301880 0.134516 0.515623 0.047 Uiso 1 1 calc R U . . .
H33C H 0.285031 0.080814 0.442552 0.047 Uiso 1 1 calc R U . . .
C34 C 0.36407(13) 0.5420(6) 0.53155(12) 0.0340(7) Uani 1 1 d . . . . .
H34A H 0.396452 0.635698 0.532465 0.051 Uiso 1 1 calc R U . . .
H34B H 0.373692 0.453230 0.571526 0.051 Uiso 1 1 calc R U . . .
H34C H 0.333580 0.659959 0.525070 0.051 Uiso 1 1 calc R U . . .
C35 C 0.39373(11) 0.1775(6) 0.48488(13) 0.0267(7) Uani 1 1 d . . . . .
H35A H 0.380880 0.049700 0.451610 0.040 Uiso 1 1 calc R U . . .
H35B H 0.407249 0.094165 0.525948 0.040 Uiso 1 1 calc R U . . .
H35C H 0.423859 0.275758 0.481357 0.040 Uiso 1 1 calc R U . . .
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 0.0000 0.0000 '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'
O O 0.0106 0.0060 '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
C31 O1 C32 120.0(2) . . ?
C17 O4 H4 111(3) . . ?
C2 N2 C16 121.7(2) . . ?
C2 N2 H1N 119.5(18) . . ?
C16 N2 H1N 117.4(18) . . ?
C31 N1 C1 120.8(2) . . ?
C31 N1 H2N 120(2) . . ?
C1 N1 H2N 118(2) . . ?
N1 C1 C2 109.83(19) . . ?
N1 C1 C3 112.1(2) . . ?
C2 C1 C3 108.17(19) . . ?
N1 C1 H1 108.9 . . ?
C2 C1 H1 108.9 . . ?
C3 C1 H1 108.9 . . ?
O3 C2 N2 123.6(2) . . ?
O3 C2 C1 120.7(2) . . ?
N2 C2 C1 115.7(2) . . ?
C10 C3 C4 111.88(19) . . ?
C10 C3 C1 109.41(19) . . ?
C4 C3 C1 114.9(2) . . ?
C10 C3 H3 106.7 . . ?
C4 C3 H3 106.7 . . ?
C1 C3 H3 106.7 . . ?
C5 C4 C9 117.9(2) . . ?
C5 C4 C3 124.5(2) . . ?
C9 C4 C3 117.6(2) . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C4 122.0(3) . . ?
C8 C9 H9 119.0 . . ?
C4 C9 H9 119.0 . . ?
C15 C10 C11 118.2(2) . . ?
C15 C10 C3 120.6(2) . . ?
C11 C10 C3 121.2(2) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.7(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.8(2) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
N2 C16 C17 107.35(18) . . ?
N2 C16 C18 110.45(19) . . ?
C17 C16 C18 113.73(19) . . ?
N2 C16 H16 108.4 . . ?
C17 C16 H16 108.4 . . ?
C18 C16 H16 108.4 . . ?
O5 C17 O4 124.9(2) . . ?
O5 C17 C16 122.7(2) . . ?
O4 C17 C16 112.4(2) . . ?
C19 C18 C25 111.57(18) . . ?
C19 C18 C16 109.77(19) . . ?
C25 C18 C16 113.79(19) . . ?
C19 C18 H18 107.1 . . ?
C25 C18 H18 107.1 . . ?
C16 C18 H18 107.1 . . ?
C20 C19 C24 118.4(2) . . ?
C20 C19 C18 121.8(2) . . ?
C24 C19 C18 119.8(2) . . ?
C19 C20 C21 121.1(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 120.4(3) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C30 118.1(2) . . ?
C26 C25 C18 124.2(2) . . ?
C30 C25 C18 117.7(2) . . ?
C25 C26 C27 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.1(2) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 121.4(3) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
O2 C31 O1 126.0(2) . . ?
O2 C31 N1 125.0(2) . . ?
O1 C31 N1 109.0(2) . . ?
O1 C32 C35 109.9(2) . . ?
O1 C32 C34 102.0(2) . . ?
C35 C32 C34 110.6(2) . . ?
O1 C32 C33 110.6(2) . . ?
C35 C32 C33 113.3(2) . . ?
C34 C32 C33 109.9(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 C31 1.350(3) . ?
O1 C32 1.476(3) . ?
O2 C31 1.209(3) . ?
O3 C2 1.232(3) . ?
O4 C17 1.316(3) . ?
O4 H4 0.85(3) . ?
O5 C17 1.212(3) . ?
N2 C2 1.346(3) . ?
N2 C16 1.459(3) . ?
N2 H1N 0.83(3) . ?
N1 C31 1.356(3) . ?
N1 C1 1.452(3) . ?
N1 H2N 0.81(3) . ?
C1 C2 1.526(3) . ?
C1 C3 1.543(3) . ?
C1 H1 1.0000 . ?
C3 C10 1.519(3) . ?
C3 C4 1.520(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.384(4) . ?
C4 C9 1.389(4) . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.375(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.391(4) . ?
C10 C11 1.391(4) . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.525(3) . ?
C16 C18 1.543(3) . ?
C16 H16 1.0000 . ?
C18 C19 1.523(3) . ?
C18 C25 1.525(3) . ?
C18 H18 1.0000 . ?
C19 C20 1.383(4) . ?
C19 C24 1.385(4) . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 C30 1.391(4) . ?
C26 C27 1.401(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C32 C35 1.512(4) . ?
C32 C34 1.518(4) . ?
C32 C33 1.520(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O4 H4 O5_$1 0.85(3) 1.86(3) 2.712(2) 175(4) 4_545
N1 H2N O2_$2 0.81(3) 2.38(3) 3.173(3) 169(3) 1_565
N2 H1N O3_$3 0.83(3) 2.35(3) 3.154(3) 162(2) 1_545
C33 H33C O2 0.98 2.41 2.954(3) 114.4 .
C35 H35A O2 0.98 2.53 3.063(3) 114.2 .
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
C31 N1 C1 C2 -115.2(3) . . . . ?
C31 N1 C1 C3 124.6(2) . . . . ?
C16 N2 C2 O3 2.6(3) . . . . ?
C16 N2 C2 C1 -178.1(2) . . . . ?
N1 C1 C2 O3 -64.6(3) . . . . ?
C3 C1 C2 O3 58.1(3) . . . . ?
N1 C1 C2 N2 116.1(2) . . . . ?
C3 C1 C2 N2 -121.2(2) . . . . ?
N1 C1 C3 C10 175.8(2) . . . . ?
C2 C1 C3 C10 54.6(3) . . . . ?
N1 C1 C3 C4 -57.4(3) . . . . ?
C2 C1 C3 C4 -178.6(2) . . . . ?
C10 C3 C4 C5 106.6(3) . . . . ?
C1 C3 C4 C5 -18.9(4) . . . . ?
C10 C3 C4 C9 -70.8(3) . . . . ?
C1 C3 C4 C9 163.7(2) . . . . ?
C9 C4 C5 C6 -0.3(4) . . . . ?
C3 C4 C5 C6 -177.7(2) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C7 C8 C9 C4 0.4(5) . . . . ?
C5 C4 C9 C8 -0.1(4) . . . . ?
C3 C4 C9 C8 177.5(3) . . . . ?
C4 C3 C10 C15 -47.4(3) . . . . ?
C1 C3 C10 C15 81.0(3) . . . . ?
C4 C3 C10 C11 135.0(2) . . . . ?
C1 C3 C10 C11 -96.6(3) . . . . ?
C15 C10 C11 C12 0.2(4) . . . . ?
C3 C10 C11 C12 177.8(2) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C11 C10 C15 C14 -0.3(4) . . . . ?
C3 C10 C15 C14 -178.0(2) . . . . ?
C13 C14 C15 C10 0.3(4) . . . . ?
C2 N2 C16 C17 -117.1(2) . . . . ?
C2 N2 C16 C18 118.4(2) . . . . ?
N2 C16 C17 O5 105.5(3) . . . . ?
C18 C16 C17 O5 -132.0(2) . . . . ?
N2 C16 C17 O4 -72.6(3) . . . . ?
C18 C16 C17 O4 49.9(3) . . . . ?
N2 C16 C18 C19 -52.5(3) . . . . ?
C17 C16 C18 C19 -173.3(2) . . . . ?
N2 C16 C18 C25 -178.4(2) . . . . ?
C17 C16 C18 C25 60.8(3) . . . . ?
C25 C18 C19 C20 47.1(3) . . . . ?
C16 C18 C19 C20 -80.0(3) . . . . ?
C25 C18 C19 C24 -134.5(3) . . . . ?
C16 C18 C19 C24 98.5(3) . . . . ?
C24 C19 C20 C21 -0.4(4) . . . . ?
C18 C19 C20 C21 178.1(2) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C20 C19 C24 C23 0.2(4) . . . . ?
C18 C19 C24 C23 -178.3(2) . . . . ?
C22 C23 C24 C19 0.1(4) . . . . ?
C19 C18 C25 C26 -105.4(3) . . . . ?
C16 C18 C25 C26 19.4(3) . . . . ?
C19 C18 C25 C30 72.1(3) . . . . ?
C16 C18 C25 C30 -163.0(2) . . . . ?
C30 C25 C26 C27 -1.0(4) . . . . ?
C18 C25 C26 C27 176.5(2) . . . . ?
C25 C26 C27 C28 0.7(4) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C25 -0.4(4) . . . . ?
C26 C25 C30 C29 0.9(4) . . . . ?
C18 C25 C30 C29 -176.8(2) . . . . ?
C32 O1 C31 O2 -8.6(4) . . . . ?
C32 O1 C31 N1 171.1(2) . . . . ?
C1 N1 C31 O2 7.5(4) . . . . ?
C1 N1 C31 O1 -172.2(2) . . . . ?
C31 O1 C32 C35 70.3(3) . . . . ?
C31 O1 C32 C34 -172.4(2) . . . . ?
C31 O1 C32 C33 -55.5(3) . . . . ?
