#------------------------------------------------------------------------------
#$Date: 2020-08-11 00:36:30 +0300 (Tue, 11 Aug 2020) $
#$Revision: 255213 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517891.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_4517891
loop_
_publ_author_name
'Ghosh, Moumita'
'Bera, Santu'
'Schiffmann, Sarah'
'Shimon, Linda J. W.'
'Adler-Abramovich, Lihi'
_publ_section_title
;
 Collagen-Inspired Helical Peptide Coassembly Forms a Rigid Hydrogel with
 Twisted Polyproline II Architecture
;
_journal_name_full               'ACS Nano'
_journal_paper_doi               10.1021/acsnano.0c03085
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C27 H29 N3 O7'
_chemical_formula_sum            'C27 H29 N3 O7'
_chemical_formula_weight         507.53
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.48870(10)
_cell_length_b                   9.86390(10)
_cell_length_c                   26.3497(2)
_cell_measurement_reflns_used    20193
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.6340
_cell_measurement_theta_min      4.9310
_cell_volume                     2466.22(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Rigaku XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            27983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.068
_diffrn_reflns_theta_min         4.787
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.830
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 2240 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0365P)²+0.6882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0773
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                5261
_reflns_number_total             5348
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nn0c03085_si_002.cif
_cod_data_source_block           FmocGPH
_cod_database_code               4517891
_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   0.547
_shelx_estimated_absorpt_t_max   0.968
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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 0.96588(13) 0.60391(13) 0.32544(5) 0.0199(3) Uani 1 1 d . . . . .
O2 O 0.75638(14) 0.51403(14) 0.30058(5) 0.0239(3) Uani 1 1 d . . . . .
O3 O 0.58953(14) 0.55021(14) 0.42335(5) 0.0248(3) Uani 1 1 d . . . . .
O4 O 0.33150(14) 0.34210(13) 0.46502(5) 0.0221(3) Uani 1 1 d . . . . .
O5 O -0.00272(14) 0.37149(13) 0.46521(5) 0.0218(3) Uani 1 1 d . . . . .
O6 O 0.02482(14) 0.34220(13) 0.54891(5) 0.0216(3) Uani 1 1 d . . . . .
H6 H -0.038290 0.286369 0.545013 0.032 Uiso 1 1 calc R U . . .
O7 O 0.25013(16) 0.82389(16) 0.50546(7) 0.0392(4) Uani 1 1 d . . . . .
H7 H 0.225044 0.871844 0.529227 0.059 Uiso 1 1 calc R U . . .
N1 N 0.84930(15) 0.46403(16) 0.37746(6) 0.0206(3) Uani 1 1 d . . . . .
H1 H 0.915841 0.478304 0.398963 0.025 Uiso 1 1 calc R U . . .
N2 N 0.47971(15) 0.39594(14) 0.37534(5) 0.0159(3) Uani 1 1 d . . . . .
N3 N 0.22375(15) 0.54373(14) 0.46157(5) 0.0161(3) Uani 1 1 d . . . . .
C1 C 1.06702(19) 0.79307(19) 0.28003(7) 0.0210(3) Uani 1 1 d . . . . .
H1A H 1.062925 0.839326 0.247149 0.025 Uiso 1 1 calc R U . . .
C2 C 1.22151(19) 0.77217(19) 0.29280(7) 0.0219(4) Uani 1 1 d . . . . .
C3 C 1.3178(2) 0.6846(2) 0.27114(7) 0.0281(4) Uani 1 1 d . . . . .
H3 H 1.290988 0.625682 0.245327 0.034 Uiso 1 1 calc R U . . .
C4 C 1.4566(2) 0.6865(3) 0.28893(9) 0.0375(5) Uani 1 1 d . . . . .
H4 H 1.522682 0.627029 0.275335 0.045 Uiso 1 1 calc R U . . .
C5 C 1.4963(2) 0.7765(3) 0.32675(9) 0.0419(6) Uani 1 1 d . . . . .
H5 H 1.589371 0.777506 0.337851 0.050 Uiso 1 1 calc R U . . .
C6 C 1.3999(2) 0.8651(2) 0.34830(9) 0.0371(5) Uani 1 1 d . . . . .
H6A H 1.427534 0.925578 0.373472 0.045 Uiso 1 1 calc R U . . .
C7 C 1.2612(2) 0.8614(2) 0.33149(7) 0.0267(4) Uani 1 1 d . . . . .
C8 C 1.1349(2) 0.9354(2) 0.34902(7) 0.0286(4) Uani 1 1 d . . . . .
C9 C 1.1142(3) 1.0275(2) 0.38867(9) 0.0391(5) Uani 1 1 d . . . . .
H9 H 1.189634 1.056753 0.408376 0.047 Uiso 1 1 calc R U . . .
C10 C 0.9778(3) 1.0746(2) 0.39805(9) 0.0420(6) Uani 1 1 d . . . . .
H10 H 0.962667 1.135696 0.424363 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8653(3) 1.0320(2) 0.36899(9) 0.0388(5) Uani 1 1 d . . . . .
H11 H 0.775371 1.064779 0.375895 0.047 Uiso 1 1 calc R U . . .
C12 C 0.8850(2) 0.9409(2) 0.32959(8) 0.0296(4) Uani 1 1 d . . . . .
H12 H 0.809189 0.911982 0.310029 0.036 Uiso 1 1 calc R U . . .
C13 C 1.0203(2) 0.89344(19) 0.31985(7) 0.0249(4) Uani 1 1 d . . . . .
C14 C 0.9747(2) 0.6681(2) 0.27624(7) 0.0234(4) Uani 1 1 d . . . . .
H14A H 0.881165 0.693568 0.264819 0.028 Uiso 1 1 calc R U . . .
H14B H 1.014288 0.605338 0.251765 0.028 Uiso 1 1 calc R U . . .
C15 C 0.84952(17) 0.52596(18) 0.33219(7) 0.0182(3) Uani 1 1 d . . . . .
C16 C 0.73470(18) 0.37266(19) 0.38938(7) 0.0202(3) Uani 1 1 d . . . . .
H16A H 0.757073 0.323426 0.420209 0.024 Uiso 1 1 calc R U . . .
H16B H 0.724527 0.307165 0.362161 0.024 Uiso 1 1 calc R U . . .
C17 C 0.59605(18) 0.44767(18) 0.39651(6) 0.0172(3) Uani 1 1 d . . . . .
C18 C 0.34391(17) 0.46088(18) 0.38528(6) 0.0167(3) Uani 1 1 d . . . . .
H18 H 0.345952 0.556432 0.375119 0.020 Uiso 1 1 calc R U . . .
C19 C 0.30290(17) 0.44696(17) 0.44073(6) 0.0162(3) Uani 1 1 d . . . . .
C20 C 0.23936(19) 0.3803(2) 0.35226(7) 0.0224(4) Uani 1 1 d . . . . .
H20A H 0.192067 0.311129 0.372140 0.027 Uiso 1 1 calc R U . . .
H20B H 0.169054 0.439865 0.337547 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3304(2) 0.3162(2) 0.31102(7) 0.0245(4) Uani 1 1 d . . . . .
H21A H 0.343672 0.378308 0.282867 0.029 Uiso 1 1 calc R U . . .
H21B H 0.287879 0.233356 0.298434 0.029 Uiso 1 1 calc R U . . .
C22 C 0.47029(19) 0.28676(18) 0.33758(7) 0.0208(3) Uani 1 1 d . . . . .
H22A H 0.469019 0.198448 0.353763 0.025 Uiso 1 1 calc R U . . .
H22B H 0.548395 0.290570 0.313870 0.025 Uiso 1 1 calc R U . . .
C23 C 0.15631(17) 0.51815(17) 0.51039(6) 0.0165(3) Uani 1 1 d . . . . .
H23 H 0.226462 0.499216 0.536750 0.020 Uiso 1 1 calc R U . . .
C24 C 0.05251(17) 0.40144(17) 0.50514(6) 0.0163(3) Uani 1 1 d . . . . .
C25 C 0.07482(19) 0.64988(18) 0.52204(7) 0.0222(4) Uani 1 1 d . . . . .
H25A H -0.025490 0.636750 0.516913 0.027 Uiso 1 1 calc R U . . .
H25B H 0.090564 0.677976 0.556861 0.027 Uiso 1 1 calc R U . . .
C26 C 0.1321(2) 0.75589(18) 0.48515(7) 0.0220(4) Uani 1 1 d . . . . .
H26 H 0.058312 0.820433 0.475435 0.026 Uiso 1 1 calc R U . . .
C27 C 0.1814(2) 0.67421(18) 0.43949(7) 0.0214(4) Uani 1 1 d . . . . .
H27A H 0.105701 0.662348 0.415147 0.026 Uiso 1 1 calc R U . . .
H27B H 0.260297 0.718087 0.422832 0.026 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 0.0181 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_
_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
C15 O1 C14 114.38(13) . . ?
C24 O6 H6 109.5 . . ?
C26 O7 H7 109.5 . . ?
C15 N1 C16 118.58(15) . . ?
C15 N1 H1 120.7 . . ?
C16 N1 H1 120.7 . . ?
C17 N2 C18 119.03(14) . . ?
C17 N2 C22 127.75(14) . . ?
C18 N2 C22 112.88(13) . . ?
C19 N3 C23 119.12(14) . . ?
C19 N3 C27 128.22(14) . . ?
C23 N3 C27 112.38(13) . . ?
C13 C1 C14 114.15(15) . . ?
C13 C1 C2 102.65(16) . . ?
C14 C1 C2 117.55(16) . . ?
C13 C1 H1A 107.3 . . ?
C14 C1 H1A 107.3 . . ?
C2 C1 H1A 107.3 . . ?
C3 C2 C7 121.10(18) . . ?
C3 C2 C1 129.23(18) . . ?
C7 C2 C1 109.65(17) . . ?
C2 C3 C4 118.5(2) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 118.6(2) . . ?
C5 C6 H6A 120.7 . . ?
C7 C6 H6A 120.7 . . ?
C6 C7 C2 120.3(2) . . ?
C6 C7 C8 131.0(2) . . ?
C2 C7 C8 108.66(17) . . ?
C13 C8 C9 119.7(2) . . ?
C13 C8 C7 108.28(17) . . ?
C9 C8 C7 131.9(2) . . ?
C10 C9 C8 118.6(2) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 118.8(2) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C8 121.21(19) . . ?
C12 C13 C1 128.37(19) . . ?
C8 C13 C1 110.41(17) . . ?
O1 C14 C1 109.31(14) . . ?
O1 C14 H14A 109.8 . . ?
C1 C14 H14A 109.8 . . ?
O1 C14 H14B 109.8 . . ?
C1 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
O2 C15 N1 124.23(16) . . ?
O2 C15 O1 123.68(16) . . ?
N1 C15 O1 112.09(14) . . ?
N1 C16 C17 111.95(15) . . ?
N1 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
N1 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
O3 C17 N2 120.62(16) . . ?
O3 C17 C16 120.81(15) . . ?
N2 C17 C16 118.46(15) . . ?
N2 C18 C19 111.01(13) . . ?
N2 C18 C20 103.89(13) . . ?
C19 C18 C20 109.38(14) . . ?
N2 C18 H18 110.8 . . ?
C19 C18 H18 110.8 . . ?
C20 C18 H18 110.8 . . ?
O4 C19 N3 120.36(15) . . ?
O4 C19 C18 120.90(15) . . ?
N3 C19 C18 118.43(15) . . ?
C21 C20 C18 104.57(14) . . ?
C21 C20 H20A 110.8 . . ?
C18 C20 H20A 110.8 . . ?
C21 C20 H20B 110.8 . . ?
C18 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C20 C21 C22 104.14(14) . . ?
C20 C21 H21A 110.9 . . ?
C22 C21 H21A 110.9 . . ?
C20 C21 H21B 110.9 . . ?
C22 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
N2 C22 C21 102.91(14) . . ?
N2 C22 H22A 111.2 . . ?
C21 C22 H22A 111.2 . . ?
N2 C22 H22B 111.2 . . ?
C21 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
N3 C23 C24 109.55(13) . . ?
N3 C23 C25 104.46(13) . . ?
C24 C23 C25 109.32(13) . . ?
N3 C23 H23 111.1 . . ?
C24 C23 H23 111.1 . . ?
C25 C23 H23 111.1 . . ?
O5 C24 O6 124.39(15) . . ?
O5 C24 C23 122.91(15) . . ?
O6 C24 C23 112.62(14) . . ?
C26 C25 C23 105.76(14) . . ?
C26 C25 H25A 110.6 . . ?
C23 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C23 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
O7 C26 C27 107.90(15) . . ?
O7 C26 C25 111.48(16) . . ?
C27 C26 C25 104.48(14) . . ?
O7 C26 H26 110.9 . . ?
C27 C26 H26 110.9 . . ?
C25 C26 H26 110.9 . . ?
N3 C27 C26 103.59(14) . . ?
N3 C27 H27A 111.0 . . ?
C26 C27 H27A 111.0 . . ?
N3 C27 H27B 111.0 . . ?
C26 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
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 C15 1.357(2) . ?
O1 C14 1.445(2) . ?
O2 C15 1.220(2) . ?
O3 C17 1.236(2) . ?
O4 C19 1.246(2) . ?
O5 C24 1.212(2) . ?
O6 C24 1.319(2) . ?
O6 H6 0.8200 . ?
O7 C26 1.411(2) . ?
O7 H7 0.8200 . ?
N1 C15 1.340(2) . ?
N1 C16 1.447(2) . ?
N1 H1 0.8600 . ?
N2 C17 1.338(2) . ?
N2 C18 1.463(2) . ?
N2 C22 1.469(2) . ?
N3 C19 1.333(2) . ?
N3 C23 1.459(2) . ?
N3 C27 1.469(2) . ?
C1 C13 1.509(3) . ?
C1 C14 1.515(3) . ?
C1 C2 1.518(3) . ?
C1 H1A 0.9800 . ?
C2 C3 1.381(3) . ?
C2 C7 1.399(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.478(3) . ?
C8 C13 1.395(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.397(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 C17 1.521(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 C19 1.518(2) . ?
C18 C20 1.541(2) . ?
C18 H18 0.9800 . ?
C20 C21 1.525(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.529(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.521(2) . ?
C23 C25 1.543(2) . ?
C23 H23 0.9800 . ?
C25 C26 1.528(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.522(2) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
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
C13 C1 C2 C3 175.68(18) . . . . ?
C14 C1 C2 C3 49.5(3) . . . . ?
C13 C1 C2 C7 -5.98(18) . . . . ?
C14 C1 C2 C7 -132.14(17) . . . . ?
C7 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C3 C4 178.46(17) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C2 -1.5(3) . . . . ?
C5 C6 C7 C8 175.61(19) . . . . ?
C3 C2 C7 C6 1.1(3) . . . . ?
C1 C2 C7 C6 -177.39(17) . . . . ?
C3 C2 C7 C8 -176.56(16) . . . . ?
C1 C2 C7 C8 4.9(2) . . . . ?
C6 C7 C8 C13 -179.0(2) . . . . ?
C2 C7 C8 C13 -1.7(2) . . . . ?
C6 C7 C8 C9 -2.6(4) . . . . ?
C2 C7 C8 C9 174.7(2) . . . . ?
C13 C8 C9 C10 0.3(3) . . . . ?
C7 C8 C9 C10 -175.8(2) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C8 0.3(3) . . . . ?
C11 C12 C13 C1 178.86(18) . . . . ?
C9 C8 C13 C12 -0.3(3) . . . . ?
C7 C8 C13 C12 176.57(17) . . . . ?
C9 C8 C13 C1 -179.16(17) . . . . ?
C7 C8 C13 C1 -2.2(2) . . . . ?
C14 C1 C13 C12 -45.4(3) . . . . ?
C2 C1 C13 C12 -173.77(18) . . . . ?
C14 C1 C13 C8 133.26(17) . . . . ?
C2 C1 C13 C8 4.94(19) . . . . ?
C15 O1 C14 C1 156.12(15) . . . . ?
C13 C1 C14 O1 -55.4(2) . . . . ?
C2 C1 C14 O1 64.9(2) . . . . ?
C16 N1 C15 O2 2.6(3) . . . . ?
C16 N1 C15 O1 -177.42(15) . . . . ?
C14 O1 C15 O2 -2.7(2) . . . . ?
C14 O1 C15 N1 177.27(15) . . . . ?
C15 N1 C16 C17 -69.2(2) . . . . ?
C18 N2 C17 O3 -1.3(2) . . . . ?
C22 N2 C17 O3 171.43(16) . . . . ?
C18 N2 C17 C16 175.11(15) . . . . ?
C22 N2 C17 C16 -12.2(3) . . . . ?
N1 C16 C17 O3 -47.4(2) . . . . ?
N1 C16 C17 N2 136.24(16) . . . . ?
C17 N2 C18 C19 -66.21(19) . . . . ?
C22 N2 C18 C19 120.04(16) . . . . ?
C17 N2 C18 C20 176.33(14) . . . . ?
C22 N2 C18 C20 2.58(18) . . . . ?
C23 N3 C19 O4 -7.8(2) . . . . ?
C27 N3 C19 O4 178.78(16) . . . . ?
C23 N3 C19 C18 165.88(14) . . . . ?
C27 N3 C19 C18 -7.6(3) . . . . ?
N2 C18 C19 O4 -36.1(2) . . . . ?
C20 C18 C19 O4 77.99(19) . . . . ?
N2 C18 C19 N3 150.30(15) . . . . ?
C20 C18 C19 N3 -95.64(18) . . . . ?
N2 C18 C20 C21 -22.46(18) . . . . ?
C19 C18 C20 C21 -141.05(15) . . . . ?
C18 C20 C21 C22 33.67(19) . . . . ?
C17 N2 C22 C21 -154.93(17) . . . . ?
C18 N2 C22 C21 18.16(19) . . . . ?
C20 C21 C22 N2 -31.43(19) . . . . ?
C19 N3 C23 C24 -62.71(19) . . . . ?
C27 N3 C23 C24 111.72(16) . . . . ?
C19 N3 C23 C25 -179.72(15) . . . . ?
C27 N3 C23 C25 -5.29(18) . . . . ?
N3 C23 C24 O5 -25.2(2) . . . . ?
C25 C23 C24 O5 88.7(2) . . . . ?
N3 C23 C24 O6 157.93(14) . . . . ?
C25 C23 C24 O6 -88.16(17) . . . . ?
N3 C23 C25 C26 -14.21(18) . . . . ?
C24 C23 C25 C26 -131.38(15) . . . . ?
C23 C25 C26 O7 -88.62(17) . . . . ?
C23 C25 C26 C27 27.66(19) . . . . ?
C19 N3 C27 C26 -163.65(16) . . . . ?
C23 N3 C27 C26 22.55(18) . . . . ?
O7 C26 C27 N3 88.56(17) . . . . ?
C25 C26 C27 N3 -30.19(18) . . . . ?
