#------------------------------------------------------------------------------
#$Date: 2020-07-11 08:18:43 +0300 (Sat, 11 Jul 2020) $
#$Revision: 254208 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/85/1558562.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_1558562
loop_
_publ_author_name
'Lee, Kathleen S.'
'Turner, Luke'
'Powell, Cynthia B.'
'Reinheimer, Eric W.'
_publ_section_title
;
 (S)-2-[(4-Fluorophenyl)formamido]-3-phenylpropanoic acid
;
_journal_coeditor_code           WM4133
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x200897
_journal_paper_doi               10.1107/S2414314620008974
_journal_volume                  5
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C16 H14 F N O3'
_chemical_formula_moiety         'C16 H14 F N O3'
_chemical_formula_sum            'C16 H14 F N O3'
_chemical_formula_weight         287.28
_chemical_name_systematic
;
(S)-2-[(4-Fluorophenyl)formamido]-3-phenylpropanoic acid
;
_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
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.2662(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.74134(5)
_cell_length_b                   9.83313(4)
_cell_length_c                   14.91737(6)
_cell_measurement_reflns_used    40752
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.5050
_cell_measurement_theta_min      4.5660
_cell_volume                     1414.058(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2387
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53742
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.666
_diffrn_reflns_theta_min         4.587
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.561
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.117
_refine_ls_abs_structure_details
;
Flack x determined using 2580 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       0.0068(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2014
;
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5671
_refine_ls_number_restraints     355
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0279
_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)+(0.0473P)²+0.1344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                5602
_reflns_number_total             5671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm4133sup1.cif
_cod_data_source_block           I
_cod_database_code               1558562
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O4 0.55896(13) 0.60198(15) 0.89050(9) 0.0473(3) Uani d 1 . .
O O5 0.38969(13) 0.57893(16) 0.97497(8) 0.0464(3) Uani d 1 . .
H H5 0.4369 0.6359 1.0082 0.070 Uiso calc 1 . .
O O3 0.47124(17) 0.78037(16) 0.57577(9) 0.0532(4) Uani d 1 . .
O O2 0.49339(14) 0.45890(15) 0.60468(9) 0.0477(3) Uani d 1 . .
N N2 0.43835(15) 0.38567(14) 0.78447(10) 0.0362(3) Uani d 1 . .
O O6 0.51088(15) 0.27881(15) 0.91538(8) 0.0474(3) Uani d 1 . .
O O1 0.64625(15) 0.49117(17) 0.50928(9) 0.0543(4) Uani d 1 . .
H H1 0.6083 0.4219 0.4837 0.081 Uiso calc 1 . .
F F1 0.14855(17) 1.06807(19) 0.85687(12) 0.0825(5) Uani d 1 . .
F F2 0.83586(18) -0.06630(18) 0.65856(14) 0.0876(5) Uani d 1 . .
N N1 0.59204(17) 0.69008(16) 0.69952(10) 0.0401(3) Uani d 1 . .
C C18 0.59847(18) 0.19811(17) 0.78350(12) 0.0387(4) Uani d 1 . .
C C25 0.35323(17) 0.48177(16) 0.82684(10) 0.0334(3) Uani d 1 . .
H H25 0.3192 0.5505 0.7794 0.040 Uiso calc 1 . .
C C8 0.59457(18) 0.51500(18) 0.58414(11) 0.0370(3) Uani d 1 . .
C C24 0.44635(16) 0.55878(17) 0.90178(10) 0.0334(3) Uani d 1 . .
C C17 0.51291(18) 0.28963(17) 0.83285(11) 0.0360(3) Uani d 1 . .
C C23 0.5622(2) 0.16621(18) 0.69210(14) 0.0439(4) Uani d 1 . .
H H23 0.4815 0.2053 0.6587 0.053 Uiso calc 1 . .
C C1 0.4897(2) 0.76851(18) 0.65954(11) 0.0399(4) Uani d 1 . .
C C27 0.11085(18) 0.50384(19) 0.87908(11) 0.0380(3) Uani d 1 . .
C C2 0.3995(2) 0.84212(18) 0.71611(12) 0.0408(4) Uani d 1 . .
C C26 0.22470(19) 0.41301(18) 0.85338(13) 0.0421(4) Uani d 1 . .
H H26A 0.1839 0.3551 0.8021 0.050 Uiso calc 1 . .
H H26B 0.2551 0.3519 0.9052 0.050 Uiso calc 1 . .
C C22 0.6434(2) 0.0778(2) 0.64961(16) 0.0532(5) Uani d 1 . .
H H22 0.6198 0.0564 0.5872 0.064 Uiso calc 1 . .
C C32 -0.0009(2) 0.4410(2) 0.91043(13) 0.0488(4) Uani d 1 . .
H H32 -0.0039 0.3446 0.9139 0.059 Uiso calc 1 . .
C C9 0.67988(19) 0.61896(19) 0.64353(11) 0.0383(4) Uani d 1 . .
H H9 0.7187 0.6866 0.6038 0.046 Uiso calc 1 . .
C C19 0.7173(2) 0.1409(2) 0.83170(15) 0.0495(4) Uani d 1 . .
H H19 0.7435 0.1631 0.8938 0.059 Uiso calc 1 . .
C C10 0.8002(2) 0.5494(2) 0.70428(12) 0.0483(4) Uani d 1 . .
H H10C 0.8406 0.6155 0.7507 0.058 Uiso calc 0.45(3) A 2
H H10D 0.7619 0.4732 0.7363 0.058 Uiso calc 0.45(3) A 2
H H10A 0.7621 0.4755 0.7385 0.058 Uiso calc 0.55(3) A 1
H H10B 0.8443 0.6165 0.7488 0.058 Uiso calc 0.55(3) A 1
C C21 0.7572(2) 0.0226(2) 0.69956(18) 0.0567(5) Uani d 1 . .
C C28 0.1109(2) 0.6446(2) 0.87296(14) 0.0457(4) Uani d 1 . .
H H28 0.1847 0.6897 0.8500 0.055 Uiso calc 1 . .
C C31 -0.1082(2) 0.5172(3) 0.93667(15) 0.0586(5) Uani d 1 . .
H H31 -0.1840 0.4727 0.9577 0.070 Uiso calc 1 . .
C C4 0.3585(2) 0.9521(2) 0.85435(15) 0.0539(5) Uani d 1 . .
H H4 0.3875 0.9752 0.9160 0.065 Uiso calc 1 . .
C C7 0.2683(2) 0.8821(2) 0.67540(14) 0.0514(4) Uani d 1 . .
H H7 0.2366 0.8567 0.6145 0.062 Uiso calc 1 . .
C C29 0.0034(2) 0.7198(2) 0.90028(15) 0.0553(5) Uani d 1 . .
H H29 0.0051 0.8163 0.8966 0.066 Uiso calc 1 . .
C C3 0.4435(2) 0.8773(2) 0.80636(13) 0.0461(4) Uani d 1 . .
H H3 0.5325 0.8497 0.8350 0.055 Uiso calc 1 . .
C C16B 0.9064(12) 0.3556(8) 0.6455(9) 0.063(2) Uani d 0.45(3) A 2
H H16B 0.8344 0.3050 0.6667 0.076 Uiso calc 0.45(3) A 2
C C15B 1.0046(15) 0.2896(8) 0.6023(8) 0.071(2) Uani d 0.45(3) A 2
H H15B 0.9998 0.1938 0.5939 0.085 Uiso calc 0.45(3) A 2
C C14B 1.1099(13) 0.3636(14) 0.5712(6) 0.064(2) Uani d 0.45(3) A 2
H H14B 1.1770 0.3184 0.5417 0.077 Uiso calc 0.45(3) A 2
C C13B 1.1169(8) 0.5037(13) 0.5835(7) 0.073(2) Uani d 0.45(3) A 2
H H13B 1.1889 0.5543 0.5623 0.087 Uiso calc 0.45(3) A 2
C C12B 1.0187(10) 0.5698(8) 0.6268(7) 0.054(2) Uani d 0.45(3) A 2
H H12B 1.0235 0.6655 0.6351 0.065 Uiso calc 0.45(3) A 2
C C11B 0.9134(10) 0.4957(8) 0.6578(9) 0.0461(19) Uani d 0.45(3) A 2
C C6 0.1834(2) 0.9586(3) 0.72273(17) 0.0600(5) Uani d 1 . .
H H6 0.0943 0.9871 0.6948 0.072 Uiso calc 1 . .
C C5 0.2313(2) 0.9922(2) 0.81097(16) 0.0565(5) Uani d 1 . .
C C20 0.7975(2) 0.0519(3) 0.78943(18) 0.0608(5) Uani d 1 . .
H H20 0.8785 0.0119 0.8219 0.073 Uiso calc 1 . .
C C30 -0.1054(2) 0.6563(3) 0.93251(15) 0.0580(5) Uani d 1 . .
H H30 -0.1780 0.7084 0.9517 0.070 Uiso calc 1 . .
C C16A 1.0068(9) 0.5848(5) 0.6299(7) 0.068(3) Uani d 0.55(3) A 1
H H16A 0.9943 0.6783 0.6424 0.082 Uiso calc 0.55(3) A 1
C C15A 1.1190(7) 0.5437(10) 0.5885(6) 0.0672(17) Uani d 0.55(3) A 1
H H15A 1.1832 0.6092 0.5728 0.081 Uiso calc 0.55(3) A 1
C C14A 1.1373(7) 0.4068(12) 0.5702(5) 0.0602(16) Uani d 0.55(3) A 1
H H14A 1.2140 0.3788 0.5419 0.072 Uiso calc 0.55(3) A 1
C C13A 1.0434(10) 0.3110(7) 0.5931(6) 0.0617(17) Uani d 0.55(3) A 1
H H13A 1.0559 0.2175 0.5806 0.074 Uiso calc 0.55(3) A 1
C C12A 0.9312(9) 0.3521(6) 0.6345(7) 0.0571(16) Uani d 0.55(3) A 1
H H12A 0.8670 0.2866 0.6502 0.068 Uiso calc 0.55(3) A 1
C C11A 0.9129(8) 0.4889(7) 0.6528(7) 0.0437(15) Uani d 0.55(3) A 1
H H1A 0.594(2) 0.665(2) 0.7566(16) 0.047(6) Uiso d 1 . .
H H2 0.452(2) 0.397(2) 0.7303(16) 0.044(6) Uiso d 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'
F F 0.0727 0.0534 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -1 -3 0.1066
1 0 5 0.0919
5 -3 -4 0.1776
5 3 -1 0.2030
-6 0 2 0.0850
0 -5 -6 0.2171
6 0 -3 0.1096
-1 -6 -2 0.2743
-1 3 -8 0.1371
-6 0 4 0.0900
1 -3 8 0.1617
6 0 -4 0.0978
1 3 -9 0.1347
0 0 -10 0.0447
-6 1 0 0.1030
-1 6 2 0.2590
-1 0 10 0.0679
-6 0 3 0.0855
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
C24 O5 H5 . . 109.5 ?
C25 N2 H2 . . 120.2(16) ?
C17 N2 C25 . . 121.44(14) ?
C17 N2 H2 . . 117.7(16) ?
C8 O1 H1 . . 109.5 ?
C1 N1 C9 . . 118.99(14) ?
C1 N1 H1A . . 120.1(15) ?
C9 N1 H1A . . 119.1(15) ?
C23 C18 C17 . . 122.54(16) ?
C19 C18 C17 . . 118.14(17) ?
C19 C18 C23 . . 119.32(17) ?
N2 C25 H25 . . 106.4 ?
N2 C25 C24 . . 108.77(13) ?
N2 C25 C26 . . 111.36(14) ?
C24 C25 H25 . . 106.4 ?
C26 C25 H25 . . 106.4 ?
C26 C25 C24 . . 116.82(14) ?
O2 C8 O1 . . 124.23(16) ?
O2 C8 C9 . . 123.89(15) ?
O1 C8 C9 . . 111.86(15) ?
O4 C24 O5 . . 124.25(16) ?
O4 C24 C25 . . 121.64(15) ?
O5 C24 C25 . . 114.01(14) ?
N2 C17 C18 . . 117.28(14) ?
O6 C17 N2 . . 120.79(16) ?
O6 C17 C18 . . 121.93(15) ?
C18 C23 H23 . . 119.8 ?
C22 C23 C18 . . 120.45(19) ?
C22 C23 H23 . . 119.8 ?
O3 C1 N1 . . 119.71(17) ?
O3 C1 C2 . . 120.83(17) ?
N1 C1 C2 . . 119.46(15) ?
C32 C27 C26 . . 117.39(17) ?
C28 C27 C26 . . 124.34(17) ?
C28 C27 C32 . . 118.28(19) ?
C7 C2 C1 . . 118.01(17) ?
C7 C2 C3 . . 119.05(19) ?
C3 C2 C1 . . 122.88(18) ?
C25 C26 H26A . . 107.9 ?
C25 C26 H26B . . 107.9 ?
C27 C26 C25 . . 117.55(15) ?
C27 C26 H26A . . 107.9 ?
C27 C26 H26B . . 107.9 ?
H26A C26 H26B . . 107.2 ?
C23 C22 H22 . . 120.9 ?
C21 C22 C23 . . 118.3(2) ?
C21 C22 H22 . . 120.9 ?
C27 C32 H32 . . 119.6 ?
C31 C32 C27 . . 120.8(2) ?
C31 C32 H32 . . 119.6 ?
N1 C9 C8 . . 109.88(14) ?
N1 C9 H9 . . 108.9 ?
N1 C9 C10 . . 109.69(14) ?
C8 C9 H9 . . 108.9 ?
C8 C9 C10 . . 110.57(16) ?
C10 C9 H9 . . 108.9 ?
C18 C19 H19 . . 119.9 ?
C20 C19 C18 . . 120.2(2) ?
C20 C19 H19 . . 119.9 ?
C9 C10 H10C . . 108.3 ?
C9 C10 H10D . . 108.3 ?
C9 C10 H10A . . 108.6 ?
C9 C10 H10B . . 108.6 ?
C9 C10 C11A . . 114.5(5) ?
H10C C10 H10D . . 107.4 ?
H10A C10 H10B . . 107.6 ?
C11B C10 C9 . . 116.0(6) ?
C11B C10 H10C . . 108.3 ?
C11B C10 H10D . . 108.3 ?
C11A C10 H10A . . 108.6 ?
C11A C10 H10B . . 108.6 ?
F2 C21 C20 . . 118.2(2) ?
C22 C21 F2 . . 118.5(2) ?
C22 C21 C20 . . 123.3(2) ?
C27 C28 H28 . . 119.9 ?
C27 C28 C29 . . 120.3(2) ?
C29 C28 H28 . . 119.9 ?
C32 C31 H31 . . 119.8 ?
C30 C31 C32 . . 120.4(2) ?
C30 C31 H31 . . 119.8 ?
C3 C4 H4 . . 120.8 ?
C5 C4 H4 . . 120.8 ?
C5 C4 C3 . . 118.5(2) ?
C2 C7 H7 . . 119.7 ?
C6 C7 C2 . . 120.7(2) ?
C6 C7 H7 . . 119.7 ?
C28 C29 H29 . . 119.6 ?
C30 C29 C28 . . 120.8(2) ?
C30 C29 H29 . . 119.6 ?
C2 C3 H3 . . 119.7 ?
C4 C3 C2 . . 120.5(2) ?
C4 C3 H3 . . 119.7 ?
C15B C16B H16B . . 120.0 ?
C15B C16B C11B . . 120.0 ?
C11B C16B H16B . . 120.0 ?
C16B C15B H15B . . 120.0 ?
C14B C15B C16B . . 120.0 ?
C14B C15B H15B . . 120.0 ?
C15B C14B H14B . . 120.0 ?
C15B C14B C13B . . 120.0 ?
C13B C14B H14B . . 120.0 ?
C14B C13B H13B . . 120.0 ?
C12B C13B C14B . . 120.0 ?
C12B C13B H13B . . 120.0 ?
C13B C12B H12B . . 120.0 ?
C13B C12B C11B . . 120.0 ?
C11B C12B H12B . . 120.0 ?
C16B C11B C10 . . 112.9(6) ?
C12B C11B C10 . . 127.1(6) ?
C12B C11B C16B . . 120.0 ?
C7 C6 H6 . . 120.8 ?
C5 C6 C7 . . 118.4(2) ?
C5 C6 H6 . . 120.8 ?
F1 C5 C4 . . 118.9(2) ?
F1 C5 C6 . . 118.3(2) ?
C4 C5 C6 . . 122.9(2) ?
C19 C20 H20 . . 120.8 ?
C21 C20 C19 . . 118.5(2) ?
C21 C20 H20 . . 120.8 ?
C31 C30 C29 . . 119.4(2) ?
C31 C30 H30 . . 120.3 ?
C29 C30 H30 . . 120.3 ?
C15A C16A H16A . . 120.0 ?
C15A C16A C11A . . 120.0 ?
C11A C16A H16A . . 120.0 ?
C16A C15A H15A . . 120.0 ?
C14A C15A C16A . . 120.0 ?
C14A C15A H15A . . 120.0 ?
C15A C14A H14A . . 120.0 ?
C15A C14A C13A . . 120.0 ?
C13A C14A H14A . . 120.0 ?
C14A C13A H13A . . 120.0 ?
C12A C13A C14A . . 120.0 ?
C12A C13A H13A . . 120.0 ?
C13A C12A H12A . . 120.0 ?
C13A C12A C11A . . 120.0 ?
C11A C12A H12A . . 120.0 ?
C16A C11A C10 . . 113.7(5) ?
C12A C11A C10 . . 126.2(5) ?
C12A C11A C16A . . 120.0 ?
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
O4 C24 . 1.210(2) ?
O5 H5 . 0.8400 ?
O5 C24 . 1.307(2) ?
O3 C1 . 1.242(2) ?
O2 C8 . 1.207(2) ?
N2 C25 . 1.460(2) ?
N2 C17 . 1.338(2) ?
N2 H2 . 0.84(2) ?
O6 C17 . 1.239(2) ?
O1 H1 . 0.8400 ?
O1 C8 . 1.310(2) ?
F1 C5 . 1.354(3) ?
F2 C21 . 1.364(2) ?
N1 C1 . 1.332(2) ?
N1 C9 . 1.457(2) ?
N1 H1A . 0.89(2) ?
C18 C17 . 1.491(2) ?
C18 C23 . 1.394(3) ?
C18 C19 . 1.390(3) ?
C25 H25 . 1.0000 ?
C25 C24 . 1.534(2) ?
C25 C26 . 1.525(2) ?
C8 C9 . 1.520(2) ?
C23 H23 . 0.9500 ?
C23 C22 . 1.388(3) ?
C1 C2 . 1.490(3) ?
C27 C26 . 1.516(3) ?
C27 C32 . 1.390(3) ?
C27 C28 . 1.387(3) ?
C2 C7 . 1.391(3) ?
C2 C3 . 1.396(3) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C22 H22 . 0.9500 ?
C22 C21 . 1.357(3) ?
C32 H32 . 0.9500 ?
C32 C31 . 1.388(3) ?
C9 H9 . 1.0000 ?
C9 C10 . 1.536(3) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.384(3) ?
C10 H10C . 0.9900 ?
C10 H10D . 0.9900 ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C10 C11B . 1.482(6) ?
C10 C11A . 1.546(5) ?
C21 C20 . 1.372(4) ?
C28 H28 . 0.9500 ?
C28 C29 . 1.391(3) ?
C31 H31 . 0.9500 ?
C31 C30 . 1.369(4) ?
C4 H4 . 0.9500 ?
C4 C3 . 1.382(3) ?
C4 C5 . 1.371(3) ?
C7 H7 . 0.9500 ?
C7 C6 . 1.384(3) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.375(3) ?
C3 H3 . 0.9500 ?
C16B H16B . 0.9500 ?
C16B C15B . 1.3900 ?
C16B C11B . 1.3900 ?
C15B H15B . 0.9500 ?
C15B C14B . 1.3900 ?
C14B H14B . 0.9500 ?
C14B C13B . 1.3900 ?
C13B H13B . 0.9500 ?
C13B C12B . 1.3900 ?
C12B H12B . 0.9500 ?
C12B C11B . 1.3900 ?
C6 H6 . 0.9500 ?
C6 C5 . 1.372(3) ?
C20 H20 . 0.9500 ?
C30 H30 . 0.9500 ?
C16A H16A . 0.9500 ?
C16A C15A . 1.3900 ?
C16A C11A . 1.3900 ?
C15A H15A . 0.9500 ?
C15A C14A . 1.3900 ?
C14A H14A . 0.9500 ?
C14A C13A . 1.3900 ?
C13A H13A . 0.9500 ?
C13A C12A . 1.3900 ?
C12A H12A . 0.9500 ?
C12A C11A . 1.3900 ?
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
O5 H5 O6 2_657 0.84 1.83 2.6497(18) 163.2
O1 H1 O3 2_646 0.84 1.77 2.607(2) 176.9
N1 H1A O4 . 0.89(2) 2.16(2) 3.039(2) 170(2)
N2 H2 O2 . 0.84(2) 2.06(2) 2.900(2) 170(2)
