#------------------------------------------------------------------------------
#$Date: 2020-05-31 00:53:20 +0300 (Sun, 31 May 2020) $
#$Revision: 252498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/77/4517737.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_4517737
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 syn
_chemical_formula_moiety         'C30 H29 N2 O3, C2 F3 O2, H2 O'
_chemical_formula_sum            'C32 H31 F3 N2 O6'
_chemical_formula_weight         596.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 92.6050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.87840(10)
_cell_length_b                   9.48840(10)
_cell_length_c                   13.01760(10)
_cell_measurement_reflns_used    12868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.5230
_cell_measurement_theta_min      4.9250
_cell_volume                     1465.66(2)
_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 0.998
_diffrn_measurement_device_type
'Rigaku XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22981
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.500
_diffrn_reflns_theta_min         4.930
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.974
_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    1.352
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 2259 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5711
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0389
_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)+(0.0571P)²+0.3877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                5417
_reflns_number_total             5711
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nn0c01654_si_005.cif
_cod_data_source_block           eh166dipdip
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4517737
_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   0.739
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
F1 F 0.84297(19) 0.3170(3) 0.26789(18) 0.0608(7) Uani 1 1 d . . . . .
F2 F 0.8461(2) 0.0912(3) 0.25321(19) 0.0670(8) Uani 1 1 d . . . . .
F3 F 0.72447(17) 0.2118(3) 0.16631(13) 0.0463(5) Uani 1 1 d . . . . .
O27 O 0.60205(17) 0.1412(2) 0.32251(16) 0.0313(5) Uani 1 1 d . . . . .
O28 O 0.74201(19) 0.2141(3) 0.43215(16) 0.0408(6) Uani 1 1 d . . . . .
C31 C 0.7778(3) 0.2010(4) 0.2575(2) 0.0356(7) Uani 1 1 d . . . . .
C32 C 0.6987(2) 0.1844(3) 0.3471(2) 0.0273(6) Uani 1 1 d . . . . .
O1 O 0.46088(16) 0.39405(19) 0.43403(13) 0.0218(4) Uani 1 1 d . . . . .
O2 O 0.33087(16) 0.1947(2) 0.27073(14) 0.0265(4) Uani 1 1 d . . . . .
O3 O 0.46897(16) 0.3265(2) 0.20810(14) 0.0267(4) Uani 1 1 d D . . . .
H3 H 0.508(3) 0.249(3) 0.216(3) 0.040 Uiso 1 1 d D U . . .
N1 N 0.56846(18) 0.6005(2) 0.54142(15) 0.0184(4) Uani 1 1 d D . . . .
H1A H 0.620(2) 0.667(3) 0.564(2) 0.020(7) Uiso 1 1 d D . . . .
H1B H 0.507(2) 0.612(4) 0.576(2) 0.029(9) Uiso 1 1 d D . . . .
H1C H 0.599(3) 0.511(3) 0.554(3) 0.032(9) Uiso 1 1 d D . . . .
N2 N 0.38422(18) 0.5487(2) 0.31823(16) 0.0212(5) Uani 1 1 d . . . . .
H2 H 0.382615 0.636661 0.296678 0.025 Uiso 1 1 calc R U . . .
C1 C 0.5401(2) 0.6264(3) 0.43119(18) 0.0182(5) Uani 1 1 d . . . . .
H1 H 0.504287 0.721294 0.422479 0.022 Uiso 1 1 calc R U . . .
C2 C 0.6463(2) 0.6178(3) 0.3658(2) 0.0231(5) Uani 1 1 d . . . . .
H2A H 0.664601 0.515649 0.357880 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7480(2) 0.6868(3) 0.42189(19) 0.0219(5) Uani 1 1 d . . . . .
C4 C 0.7566(2) 0.8320(3) 0.43463(19) 0.0231(5) Uani 1 1 d . . . . .
H4 H 0.700761 0.891757 0.403320 0.028 Uiso 1 1 calc R U . . .
C5 C 0.8459(2) 0.8910(3) 0.4926(2) 0.0249(5) Uani 1 1 d . . . . .
H5 H 0.850258 0.990277 0.501146 0.030 Uiso 1 1 calc R U . . .
C6 C 0.9286(2) 0.8050(3) 0.5379(2) 0.0266(6) Uani 1 1 d . . . . .
H6 H 0.989650 0.845076 0.577507 0.032 Uiso 1 1 calc R U . . .
C7 C 0.9214(2) 0.6601(3) 0.5250(2) 0.0290(6) Uani 1 1 d . . . . .
H7 H 0.977717 0.600722 0.555984 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8321(2) 0.6016(3) 0.4670(2) 0.0266(6) Uani 1 1 d . . . . .
H8 H 0.828321 0.502321 0.457931 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6173(2) 0.6757(4) 0.2575(2) 0.0303(6) Uani 1 1 d . . . . .
C10 C 0.5634(3) 0.8052(4) 0.2420(2) 0.0338(7) Uani 1 1 d . . . . .
H10 H 0.546641 0.861367 0.299761 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5339(3) 0.8536(4) 0.1436(2) 0.0447(9) Uani 1 1 d . . . . .
H11 H 0.498634 0.942832 0.134572 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5557(3) 0.7729(6) 0.0597(3) 0.0579(12) Uani 1 1 d . . . . .
H12 H 0.533593 0.804769 -0.007361 0.069 Uiso 1 1 calc R U . . .
C13 C 0.6100(3) 0.6445(5) 0.0728(3) 0.0539(11) Uani 1 1 d . . . . .
H13 H 0.626486 0.589152 0.014561 0.065 Uiso 1 1 calc R U . . .
C14 C 0.6408(3) 0.5958(4) 0.1725(2) 0.0415(8) Uani 1 1 d . . . . .
H14 H 0.677955 0.507591 0.181165 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4567(2) 0.5126(3) 0.39591(17) 0.0175(5) Uani 1 1 d . . . . .
C16 C 0.3080(2) 0.4462(3) 0.26849(19) 0.0202(5) Uani 1 1 d . . . . .
H16 H 0.244521 0.427325 0.314515 0.024 Uiso 1 1 calc R U . . .
C17 C 0.3697(2) 0.3078(3) 0.24975(18) 0.0213(5) Uani 1 1 d . . . . .
C18 C 0.2598(2) 0.5134(3) 0.16760(18) 0.0200(5) Uani 1 1 d . . . . .
H18 H 0.325505 0.537454 0.125587 0.024 Uiso 1 1 calc R U . . .
C19 C 0.2011(2) 0.6519(3) 0.19152(19) 0.0218(5) Uani 1 1 d . . . . .
C20 C 0.1136(2) 0.6573(3) 0.26021(19) 0.0256(6) Uani 1 1 d . . . . .
H20 H 0.088204 0.573080 0.291090 0.031 Uiso 1 1 calc R U . . .
C21 C 0.0639(2) 0.7851(3) 0.2833(2) 0.0296(6) Uani 1 1 d . . . . .
H21 H 0.004956 0.787890 0.330162 0.036 Uiso 1 1 calc R U . . .
C22 C 0.0996(3) 0.9083(4) 0.2385(2) 0.0319(6) Uani 1 1 d . . . . .
H22 H 0.065692 0.995649 0.254847 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1852(3) 0.9040(3) 0.1696(2) 0.0316(6) Uani 1 1 d . . . . .
H23 H 0.209820 0.988364 0.138425 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2350(2) 0.7762(3) 0.1462(2) 0.0259(6) Uani 1 1 d . . . . .
H24 H 0.293110 0.773870 0.098500 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1852(2) 0.4140(3) 0.10323(19) 0.0205(5) Uani 1 1 d . . . . .
C26 C 0.1089(2) 0.3214(3) 0.1448(2) 0.0272(6) Uani 1 1 d . . . . .
H26A H 0.101604 0.318479 0.217141 0.033 Uiso 1 1 calc R U . . .
C27 C 0.0433(2) 0.2328(3) 0.0816(2) 0.0302(6) Uani 1 1 d . . . . .
H27 H -0.009352 0.170856 0.110773 0.036 Uiso 1 1 calc R U . . .
C28 C 0.0545(2) 0.2348(4) -0.0240(2) 0.0319(6) Uani 1 1 d . . . . .
H28 H 0.010688 0.173057 -0.067132 0.038 Uiso 1 1 calc R U . . .
C29 C 0.1298(3) 0.3271(4) -0.0660(2) 0.0354(7) Uani 1 1 d . . . . .
H29 H 0.137331 0.329155 -0.138341 0.043 Uiso 1 1 calc R U . . .
C30 C 0.1943(2) 0.4166(3) -0.0033(2) 0.0278(6) Uani 1 1 d . . . . .
H30 H 0.245279 0.480279 -0.033092 0.033 Uiso 1 1 calc R U . . .
O6 O 0.67136(16) 0.3476(2) 0.60167(14) 0.0264(4) Uani 1 1 d DG . . . .
H6P H 0.734027 0.367715 0.639099 0.076(16) Uiso 1 1 d DG . . . .
H6Q H 0.694606 0.286419 0.548072 0.052(11) Uiso 1 1 d DG . . . .
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'
F F 0.0727 0.0534 '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
F3 C31 F2 107.0(3) . . ?
F3 C31 F1 106.1(3) . . ?
F2 C31 F1 107.3(3) . . ?
F3 C31 C32 113.8(2) . . ?
F2 C31 C32 110.3(3) . . ?
F1 C31 C32 112.0(3) . . ?
O28 C32 O27 130.4(3) . . ?
O28 C32 C31 114.4(3) . . ?
O27 C32 C31 115.2(2) . . ?
C17 O3 H3 108(3) . . ?
C1 N1 H1A 108.2(19) . . ?
C1 N1 H1B 109(2) . . ?
H1A N1 H1B 108(3) . . ?
C1 N1 H1C 113(2) . . ?
H1A N1 H1C 109(3) . . ?
H1B N1 H1C 110(3) . . ?
C15 N2 C16 121.8(2) . . ?
C15 N2 H2 119.1 . . ?
C16 N2 H2 119.1 . . ?
N1 C1 C15 106.92(19) . . ?
N1 C1 C2 111.6(2) . . ?
C15 C1 C2 109.3(2) . . ?
N1 C1 H1 109.7 . . ?
C15 C1 H1 109.7 . . ?
C2 C1 H1 109.7 . . ?
C3 C2 C9 115.1(2) . . ?
C3 C2 C1 111.00(19) . . ?
C9 C2 C1 109.3(2) . . ?
C3 C2 H2A 107.0 . . ?
C9 C2 H2A 107.0 . . ?
C1 C2 H2A 107.0 . . ?
C4 C3 C8 118.5(2) . . ?
C4 C3 C2 122.2(2) . . ?
C8 C3 C2 119.2(2) . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C14 C9 C10 118.4(3) . . ?
C14 C9 C2 119.6(3) . . ?
C10 C9 C2 121.9(3) . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.2(4) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
O1 C15 N2 123.4(2) . . ?
O1 C15 C1 120.9(2) . . ?
N2 C15 C1 115.6(2) . . ?
N2 C16 C17 110.5(2) . . ?
N2 C16 C18 107.4(2) . . ?
C17 C16 C18 112.4(2) . . ?
N2 C16 H16 108.8 . . ?
C17 C16 H16 108.8 . . ?
C18 C16 H16 108.8 . . ?
O2 C17 O3 124.5(3) . . ?
O2 C17 C16 122.5(2) . . ?
O3 C17 C16 113.0(2) . . ?
C25 C18 C19 112.8(2) . . ?
C25 C18 C16 113.4(2) . . ?
C19 C18 C16 109.7(2) . . ?
C25 C18 H18 106.9 . . ?
C19 C18 H18 106.9 . . ?
C16 C18 H18 106.9 . . ?
C24 C19 C20 118.6(3) . . ?
C24 C19 C18 120.1(2) . . ?
C20 C19 C18 121.3(2) . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 121.0(3) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C30 118.7(2) . . ?
C26 C25 C18 123.5(2) . . ?
C30 C25 C18 117.9(2) . . ?
C25 C26 C27 120.7(2) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
H6P O6 H6Q 105.5 . . ?
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
F1 C31 1.349(4) . ?
F2 C31 1.323(4) . ?
F3 C31 1.324(4) . ?
O27 C32 1.247(4) . ?
O28 C32 1.232(4) . ?
C31 C32 1.539(4) . ?
O1 C15 1.230(3) . ?
O2 C17 1.204(3) . ?
O3 C17 1.332(3) . ?
O3 H3 0.87(2) . ?
N1 C1 1.479(3) . ?
N1 H1A 0.92(2) . ?
N1 H1B 0.89(2) . ?
N1 H1C 0.93(2) . ?
N2 C15 1.342(3) . ?
N2 C16 1.461(3) . ?
N2 H2 0.8800 . ?
C1 C15 1.522(3) . ?
C1 C2 1.555(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.530(4) . ?
C2 C9 1.537(4) . ?
C2 H2A 1.0000 . ?
C3 C4 1.391(4) . ?
C3 C8 1.394(4) . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.381(4) . ?
C9 C10 1.395(5) . ?
C10 C11 1.391(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.410(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.529(4) . ?
C16 C18 1.546(3) . ?
C16 H16 1.0000 . ?
C18 C25 1.519(4) . ?
C18 C19 1.527(4) . ?
C18 H18 1.0000 . ?
C19 C24 1.386(4) . ?
C19 C20 1.402(4) . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.389(4) . ?
C25 C30 1.397(4) . ?
C26 C27 1.390(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.387(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
O6 H6P 0.8916 . ?
O6 H6Q 0.9579 . ?
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
F3 C31 C32 O28 -160.3(3) . . . . ?
F2 C31 C32 O28 79.4(4) . . . . ?
F1 C31 C32 O28 -40.0(4) . . . . ?
F3 C31 C32 O27 20.7(4) . . . . ?
F2 C31 C32 O27 -99.6(3) . . . . ?
F1 C31 C32 O27 141.0(3) . . . . ?
N1 C1 C2 C3 -40.1(3) . . . . ?
C15 C1 C2 C3 -158.2(2) . . . . ?
N1 C1 C2 C9 -168.1(2) . . . . ?
C15 C1 C2 C9 73.9(3) . . . . ?
C9 C2 C3 C4 53.3(3) . . . . ?
C1 C2 C3 C4 -71.5(3) . . . . ?
C9 C2 C3 C8 -130.5(3) . . . . ?
C1 C2 C3 C8 104.8(3) . . . . ?
C8 C3 C4 C5 -1.2(4) . . . . ?
C2 C3 C4 C5 175.1(2) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C3 -0.7(4) . . . . ?
C4 C3 C8 C7 1.2(4) . . . . ?
C2 C3 C8 C7 -175.2(2) . . . . ?
C3 C2 C9 C14 106.5(3) . . . . ?
C1 C2 C9 C14 -127.8(3) . . . . ?
C3 C2 C9 C10 -76.0(3) . . . . ?
C1 C2 C9 C10 49.6(3) . . . . ?
C14 C9 C10 C11 0.0(4) . . . . ?
C2 C9 C10 C11 -177.5(3) . . . . ?
C9 C10 C11 C12 1.2(5) . . . . ?
C10 C11 C12 C13 -1.8(5) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
C10 C9 C14 C13 -0.5(5) . . . . ?
C2 C9 C14 C13 177.0(3) . . . . ?
C12 C13 C14 C9 -0.1(5) . . . . ?
C16 N2 C15 O1 -3.6(4) . . . . ?
C16 N2 C15 C1 173.0(2) . . . . ?
N1 C1 C15 O1 -32.0(3) . . . . ?
C2 C1 C15 O1 88.9(3) . . . . ?
N1 C1 C15 N2 151.4(2) . . . . ?
C2 C1 C15 N2 -87.7(3) . . . . ?
C15 N2 C16 C17 -43.2(3) . . . . ?
C15 N2 C16 C18 -166.2(2) . . . . ?
N2 C16 C17 O2 133.3(2) . . . . ?
C18 C16 C17 O2 -106.7(3) . . . . ?
N2 C16 C17 O3 -47.0(3) . . . . ?
C18 C16 C17 O3 73.0(3) . . . . ?
N2 C16 C18 C25 175.7(2) . . . . ?
C17 C16 C18 C25 53.9(3) . . . . ?
N2 C16 C18 C19 -57.3(3) . . . . ?
C17 C16 C18 C19 -179.1(2) . . . . ?
C25 C18 C19 C24 -110.0(3) . . . . ?
C16 C18 C19 C24 122.7(2) . . . . ?
C25 C18 C19 C20 70.9(3) . . . . ?
C16 C18 C19 C20 -56.4(3) . . . . ?
C24 C19 C20 C21 -1.1(4) . . . . ?
C18 C19 C20 C21 177.9(2) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C20 C19 C24 C23 1.2(4) . . . . ?
C18 C19 C24 C23 -177.8(2) . . . . ?
C22 C23 C24 C19 -0.6(4) . . . . ?
C19 C18 C25 C26 -85.5(3) . . . . ?
C16 C18 C25 C26 39.9(4) . . . . ?
C19 C18 C25 C30 94.5(3) . . . . ?
C16 C18 C25 C30 -140.1(3) . . . . ?
C30 C25 C26 C27 0.1(4) . . . . ?
C18 C25 C26 C27 -179.8(3) . . . . ?
C25 C26 C27 C28 0.9(5) . . . . ?
C26 C27 C28 C29 -1.2(5) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C28 C29 C30 C25 0.6(5) . . . . ?
C26 C25 C30 C29 -0.9(4) . . . . ?
C18 C25 C30 C29 179.1(3) . . . . ?
