#------------------------------------------------------------------------------
#$Date: 2024-09-06 04:54:12 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/00/7160066.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_7160066
loop_
_publ_author_name
'Esteban, Alberto'
'Ortega, Pablo'
'Sanz, Francisca'
'Jambrina, Pablo G.'
'Díez, David'
_publ_section_title
;
 Crystallization-induced diastereomer transformation assists the
 diastereoselective synthesis of 4-nitroisoxazolidine scaffolds.
;
_journal_issue                   32
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6582
_journal_page_last               6592
_journal_paper_doi               10.1039/d4ob01014k
_journal_volume                  22
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C15 H17 F N2 O5'
_chemical_formula_sum            'C15 H17 F N2 O5'
_chemical_formula_weight         324.31
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-08-03 deposited with the CCDC.	2024-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.104(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4371(6)
_cell_length_b                   9.9381(4)
_cell_length_c                   15.5195(8)
_cell_measurement_reflns_used    1379
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      53.84
_cell_measurement_theta_min      2.94
_cell_volume                     1561.23(14)
_computing_cell_refinement       'SAINT (Bruker 2006)'
_computing_data_collection       'APEX 2 (Bruker 2006)'
_computing_data_reduction        'SAINT (Bruker 2006)'
_computing_molecular_graphics    'Mercury 2.3 (Macrae et al, 2008)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7012
_diffrn_reflns_theta_full        67.55
_diffrn_reflns_theta_max         67.55
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0397
_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)+(0.0447P)²+0.0771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                2776
_reflns_number_total             3463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ob01014k2.cif
_cod_data_source_block           4fin
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7160066--7160067.cif.
;
_cod_original_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7160066
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F -0.4912(3) -0.0257(4) -0.0444(2) 0.1164(10) Uani 1 1 d . . .
O1 O 0.1035(2) 0.1495(3) 0.06653(15) 0.0653(6) Uani 1 1 d . . .
O2 O 0.3827(3) -0.1456(3) 0.1864(2) 0.0799(8) Uani 1 1 d . . .
O3 O 0.2520(3) -0.1120(3) 0.28019(16) 0.0674(7) Uani 1 1 d . . .
O4 O -0.0387(4) 0.3620(4) 0.2483(3) 0.1398(17) Uani 1 1 d . . .
O5 O 0.1619(4) 0.3262(3) 0.3136(3) 0.1091(12) Uani 1 1 d . . .
N1 N 0.2285(3) 0.1660(3) 0.1356(2) 0.0643(7) Uani 1 1 d . . .
N2 N 0.0608(4) 0.2964(3) 0.2594(2) 0.0745(9) Uani 1 1 d . . .
C2 C 0.0042(3) 0.2040(3) 0.1047(2) 0.0551(8) Uani 1 1 d . . .
C3 C 0.0556(3) 0.1708(3) 0.2056(2) 0.0510(7) Uani 1 1 d . . .
C3A C 0.1877(3) 0.1068(3) 0.2124(2) 0.0533(7) Uani 1 1 d . . .
C4 C 0.1864(3) -0.0461(3) 0.2011(2) 0.0502(7) Uani 1 1 d . . .
C5 C 0.2739(4) -0.0723(4) 0.1349(2) 0.0616(9) Uani 1 1 d . . .
C6 C 0.3169(4) 0.0657(4) 0.1112(3) 0.0725(10) Uani 1 1 d . . .
H6A H 0.4075 0.0828 0.1433 0.087 Uiso 1 1 calc R . .
H6B H 0.3118 0.0706 0.0481 0.087 Uiso 1 1 calc R . .
C8 C 0.3401(4) -0.2086(4) 0.2571(3) 0.0759(11) Uani 1 1 d . . .
C9 C 0.2688(6) -0.3373(4) 0.2281(4) 0.1070(17) Uani 1 1 d . . .
H9A H 0.1913 -0.3192 0.1816 0.161 Uiso 1 1 calc R . .
H9B H 0.2434 -0.3779 0.2776 0.161 Uiso 1 1 calc R . .
H9C H 0.3258 -0.3974 0.2064 0.161 Uiso 1 1 calc R . .
C10 C 0.4566(5) -0.2243(6) 0.3358(3) 0.1096(18) Uani 1 1 d . . .
H10A H 0.5222 -0.2800 0.3196 0.164 Uiso 1 1 calc R . .
H10B H 0.4281 -0.2654 0.3839 0.164 Uiso 1 1 calc R . .
H10C H 0.4937 -0.1374 0.3540 0.164 Uiso 1 1 calc R . .
C11 C -0.1273(3) 0.1442(3) 0.0616(2) 0.0557(8) Uani 1 1 d . . .
C12 C -0.2433(4) 0.2120(4) 0.0626(2) 0.0645(9) Uani 1 1 d . . .
H12 H -0.2385 0.2971 0.0881 0.077 Uiso 1 1 calc R . .
C13 C -0.3654(4) 0.1559(5) 0.0267(3) 0.0768(11) Uani 1 1 d . . .
H13 H -0.4425 0.2020 0.0279 0.092 Uiso 1 1 calc R . .
C14 C -0.3703(4) 0.0330(5) -0.0102(3) 0.0779(11) Uani 1 1 d . . .
C15 C -0.2600(4) -0.0383(5) -0.0152(3) 0.0838(11) Uani 1 1 d . . .
H15 H -0.2668 -0.1221 -0.0426 0.101 Uiso 1 1 calc R . .
C16 C -0.1385(4) 0.0185(4) 0.0217(3) 0.0726(10) Uani 1 1 d . . .
H16 H -0.0623 -0.0287 0.0198 0.087 Uiso 1 1 calc R . .
F1' F 0.2681(3) 0.1452(4) 0.88441(19) 0.1357(13) Uani 1 1 d . . .
O1' O -0.0499(2) 0.5515(2) 0.60425(14) 0.0538(5) Uani 1 1 d . . .
O2' O -0.3895(2) 0.4709(3) 0.39431(19) 0.0740(7) Uani 1 1 d . . .
O3' O -0.2351(2) 0.3192(2) 0.38272(18) 0.0724(7) Uani 1 1 d . . .
O4' O 0.2807(3) 0.4455(3) 0.5019(2) 0.0812(8) Uani 1 1 d . . .
O5' O 0.1515(3) 0.5904(2) 0.42146(18) 0.0735(7) Uani 1 1 d . . .
N1' N -0.0996(3) 0.6065(2) 0.51266(19) 0.0548(6) Uani 1 1 d . . .
N2' N 0.1726(3) 0.4963(3) 0.47328(19) 0.0563(7) Uani 1 1 d . . .
C2' C 0.0799(3) 0.5057(3) 0.6048(2) 0.0493(7) Uani 1 1 d . . .
C3' C 0.0623(3) 0.4426(3) 0.5108(2) 0.0487(7) Uani 1 1 d . . .
C3A' C -0.0745(3) 0.4870(3) 0.4613(2) 0.0507(7) Uani 1 1 d . . .
C4' C -0.1847(3) 0.3859(3) 0.4647(2) 0.0527(7) Uani 1 1 d . . .
C5' C -0.2994(4) 0.4718(3) 0.4796(3) 0.0593(8) Uani 1 1 d . . .
C6' C -0.2439(4) 0.6129(3) 0.4994(3) 0.0663(9) Uani 1 1 d . . .
H6'1 H -0.2817 0.6726 0.4503 0.080 Uiso 1 1 calc R . .
H6'2 H -0.2658 0.6476 0.5525 0.080 Uiso 1 1 calc R . .
C8' C -0.3734(4) 0.3475(3) 0.3533(3) 0.0650(9) Uani 1 1 d . . .
C9' C -0.4525(5) 0.2363(5) 0.3824(4) 0.0987(15) Uani 1 1 d . . .
H9'1 H -0.4138 0.2141 0.4434 0.148 Uiso 1 1 calc R . .
H9'2 H -0.4521 0.1583 0.3460 0.148 Uiso 1 1 calc R . .
H9'3 H -0.5418 0.2660 0.3763 0.148 Uiso 1 1 calc R . .
C10' C -0.4084(6) 0.3667(6) 0.2549(3) 0.1100(17) Uani 1 1 d . . .
H10D H -0.5019 0.3810 0.2344 0.165 Uiso 1 1 calc R . .
H10E H -0.3837 0.2880 0.2269 0.165 Uiso 1 1 calc R . .
H10F H -0.3622 0.4435 0.2401 0.165 Uiso 1 1 calc R . .
C11' C 0.1279(3) 0.4120(3) 0.6814(2) 0.0509(7) Uani 1 1 d . . .
C12' C 0.2510(4) 0.4280(6) 0.7372(3) 0.0908(15) Uani 1 1 d . . .
H12' H 0.3026 0.5010 0.7292 0.109 Uiso 1 1 calc R . .
C13' C 0.3000(4) 0.3379(8) 0.8050(3) 0.113(2) Uani 1 1 d . . .
H13' H 0.3846 0.3481 0.8414 0.136 Uiso 1 1 calc R . .
C14' C 0.2226(4) 0.2351(5) 0.8172(3) 0.0849(13) Uani 1 1 d . . .
C15' C 0.0992(5) 0.2149(4) 0.7656(3) 0.0778(11) Uani 1 1 d . . .
H15' H 0.0476 0.1433 0.7758 0.093 Uiso 1 1 calc R . .
C16' C 0.0525(4) 0.3057(4) 0.6964(2) 0.0651(9) Uani 1 1 d . . .
H16' H -0.0316 0.2938 0.6598 0.078 Uiso 1 1 calc R . .
H2 H -0.005(3) 0.299(4) 0.099(2) 0.062(9) Uiso 1 1 d . . .
H3A H 0.260(3) 0.128(4) 0.274(2) 0.060(9) Uiso 1 1 d . . .
H3 H 0.001(3) 0.116(3) 0.225(2) 0.042(8) Uiso 1 1 d . . .
H4 H 0.101(3) -0.084(3) 0.179(2) 0.046(8) Uiso 1 1 d . . .
H5 H 0.229(3) -0.138(4) 0.083(3) 0.075(11) Uiso 1 1 d . . .
H2' H 0.144(3) 0.581(4) 0.614(2) 0.066(10) Uiso 1 1 d . . .
H3A' H -0.083(3) 0.520(3) 0.400(2) 0.049(8) Uiso 1 1 d . . .
H3' H 0.075(3) 0.345(3) 0.5141(19) 0.034(7) Uiso 1 1 d . . .
H4' H -0.156(3) 0.315(4) 0.514(2) 0.061(9) Uiso 1 1 d . . .
H5' H -0.341(3) 0.422(4) 0.522(2) 0.061(10) Uiso 1 1 d . . .
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
C2 O1 N1 105.0(2) . . ?
C5 O2 C8 107.6(2) . . ?
C4 O3 C8 107.3(3) . . ?
C6 N1 C3A 105.0(3) . . ?
C6 N1 O1 103.6(3) . . ?
C3A N1 O1 99.4(2) . . ?
O4 N2 O5 122.8(4) . . ?
O4 N2 C3 117.4(4) . . ?
O5 N2 C3 119.8(3) . . ?
O1 C2 C11 110.2(3) . . ?
O1 C2 C3 103.3(3) . . ?
C11 C2 C3 114.7(3) . . ?
O1 C2 H2 114(2) . . ?
C11 C2 H2 107(2) . . ?
C3 C2 H2 107(2) . . ?
N2 C3 C3A 114.1(3) . . ?
N2 C3 C2 109.9(3) . . ?
C3A C3 C2 104.2(3) . . ?
N2 C3 H3 105(2) . . ?
C3A C3 H3 111.8(19) . . ?
C2 C3 H3 112(2) . . ?
N1 C3A C3 102.4(3) . . ?
N1 C3A C4 107.4(3) . . ?
C3 C3A C4 115.5(3) . . ?
N1 C3A H3A 111.2(18) . . ?
C3 C3A H3A 113.9(18) . . ?
C4 C3A H3A 106(2) . . ?
O3 C4 C3A 111.9(3) . . ?
O3 C4 C5 105.0(3) . . ?
C3A C4 C5 104.6(3) . . ?
O3 C4 H4 110.3(19) . . ?
C3A C4 H4 114.7(19) . . ?
C5 C4 H4 109.8(18) . . ?
O2 C5 C6 111.0(3) . . ?
O2 C5 C4 103.4(3) . . ?
C6 C5 C4 105.4(3) . . ?
O2 C5 H5 105(2) . . ?
C6 C5 H5 119(2) . . ?
C4 C5 H5 112.2(19) . . ?
N1 C6 C5 108.1(3) . . ?
N1 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
O2 C8 O3 103.8(3) . . ?
O2 C8 C9 111.7(3) . . ?
O3 C8 C9 110.2(4) . . ?
O2 C8 C10 109.2(4) . . ?
O3 C8 C10 107.9(4) . . ?
C9 C8 C10 113.6(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 117.6(3) . . ?
C16 C11 C2 121.8(3) . . ?
C12 C11 C2 120.6(3) . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 118.4(4) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 123.3(4) . . ?
C13 C14 F1 119.1(4) . . ?
C15 C14 F1 117.7(4) . . ?
C14 C15 C16 117.7(4) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C15 C16 C11 121.6(4) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C2' O1' N1' 103.4(2) . . ?
C8' O2' C5' 107.5(3) . . ?
C4' O3' C8' 108.6(3) . . ?
C6' N1' C3A' 105.5(3) . . ?
C6' N1' O1' 104.8(3) . . ?
C3A' N1' O1' 98.8(2) . . ?
O4' N2' O5' 124.2(3) . . ?
O4' N2' C3' 116.0(3) . . ?
O5' N2' C3' 119.7(3) . . ?
O1' C2' C11' 109.7(2) . . ?
O1' C2' C3' 103.2(2) . . ?
C11' C2' C3' 115.7(2) . . ?
O1' C2' H2' 112(2) . . ?
C11' C2' H2' 106(2) . . ?
C3' C2' H2' 111(2) . . ?
N2' C3' C3A' 114.5(3) . . ?
N2' C3' C2' 107.0(2) . . ?
C3A' C3' C2' 103.8(2) . . ?
N2' C3' H3' 105.5(15) . . ?
C3A' C3' H3' 114.4(16) . . ?
C2' C3' H3' 111.5(17) . . ?
N1' C3A' C3' 103.2(2) . . ?
N1' C3A' C4' 105.8(3) . . ?
C3' C3A' C4' 114.4(2) . . ?
N1' C3A' H3A' 104.9(19) . . ?
C3' C3A' H3A' 116.2(18) . . ?
C4' C3A' H3A' 111.0(18) . . ?
O3' C4' C5' 105.2(3) . . ?
O3' C4' C3A' 113.0(3) . . ?
C5' C4' C3A' 105.0(3) . . ?
O3' C4' H4' 109(2) . . ?
C5' C4' H4' 111.3(19) . . ?
C3A' C4' H4' 113(2) . . ?
O2' C5' C6' 109.1(3) . . ?
O2' C5' C4' 102.7(3) . . ?
C6' C5' C4' 105.8(3) . . ?
O2' C5' H5' 108(2) . . ?
C6' C5' H5' 121(2) . . ?
C4' C5' H5' 108(2) . . ?
N1' C6' C5' 108.3(2) . . ?
N1' C6' H6'1 110.0 . . ?
C5' C6' H6'1 110.0 . . ?
N1' C6' H6'2 110.0 . . ?
C5' C6' H6'2 110.0 . . ?
H6'1 C6' H6'2 108.4 . . ?
O2' C8' O3' 104.4(3) . . ?
O2' C8' C10' 108.9(3) . . ?
O3' C8' C10' 109.1(4) . . ?
O2' C8' C9' 111.5(3) . . ?
O3' C8' C9' 110.0(3) . . ?
C10' C8' C9' 112.5(4) . . ?
C8' C9' H9'1 109.5 . . ?
C8' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C8' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C8' C10' H10D 109.5 . . ?
C8' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C8' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C16' C11' C12' 118.0(4) . . ?
C16' C11' C2' 121.3(3) . . ?
C12' C11' C2' 120.6(3) . . ?
C11' C12' C13' 121.5(5) . . ?
C11' C12' H12' 119.3 . . ?
C13' C12' H12' 119.3 . . ?
C14' C13' C12' 118.4(4) . . ?
C14' C13' H13' 120.8 . . ?
C12' C13' H13' 120.8 . . ?
C13' C14' C15' 123.1(4) . . ?
C13' C14' F1' 119.6(4) . . ?
C15' C14' F1' 117.3(5) . . ?
C14' C15' C16' 117.6(4) . . ?
C14' C15' H15' 121.2 . . ?
C16' C15' H15' 121.2 . . ?
C11' C16' C15' 121.4(3) . . ?
C11' C16' H16' 119.3 . . ?
C15' C16' H16' 119.3 . . ?
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 C14 1.374(5) . ?
O1 C2 1.421(4) . ?
O1 N1 1.482(4) . ?
O2 C5 1.419(5) . ?
O2 C8 1.425(5) . ?
O3 C4 1.412(4) . ?
O3 C8 1.434(4) . ?
O4 N2 1.202(5) . ?
O5 N2 1.215(5) . ?
N1 C6 1.469(5) . ?
N1 C3A 1.481(4) . ?
N2 C3 1.495(5) . ?
C2 C11 1.496(5) . ?
C2 C3 1.562(5) . ?
C2 H2 0.95(4) . ?
C3 C3A 1.499(5) . ?
C3 H3 0.90(3) . ?
C3A C4 1.530(5) . ?
C3A H3A 1.09(4) . ?
C4 C5 1.555(4) . ?
C4 H4 0.95(3) . ?
C5 C6 1.516(6) . ?
C5 H5 1.05(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C9 1.493(7) . ?
C8 C10 1.507(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.386(6) . ?
C11 C12 1.389(5) . ?
C12 C13 1.378(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.345(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(6) . ?
C15 C16 1.379(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
F1' C14' 1.368(5) . ?
O1' C2' 1.427(4) . ?
O1' N1' 1.493(4) . ?
O2' C8' 1.410(4) . ?
O2' C5' 1.424(5) . ?
O3' C4' 1.418(4) . ?
O3' C8' 1.432(4) . ?
O4' N2' 1.217(4) . ?
O5' N2' 1.218(4) . ?
N1' C6' 1.471(5) . ?
N1' C3A' 1.489(4) . ?
N2' C3' 1.508(4) . ?
C2' C11' 1.497(5) . ?
C2' C3' 1.557(4) . ?
C2' H2' 0.99(4) . ?
C3' C3A' 1.513(4) . ?
C3' H3' 0.98(3) . ?
C3A' C4' 1.538(5) . ?
C3A' H3A' 0.99(3) . ?
C4' C5' 1.533(5) . ?
C4' H4' 1.03(4) . ?
C5' C6' 1.520(5) . ?
C5' H5' 1.01(4) . ?
C6' H6'1 0.9700 . ?
C6' H6'2 0.9700 . ?
C8' C10' 1.494(6) . ?
C8' C9' 1.513(6) . ?
C9' H9'1 0.9600 . ?
C9' H9'2 0.9600 . ?
C9' H9'3 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11' C16' 1.371(5) . ?
C11' C12' 1.373(5) . ?
C12' C13' 1.382(7) . ?
C12' H12' 0.9300 . ?
C13' C14' 1.344(8) . ?
C13' H13' 0.9300 . ?
C14' C15' 1.355(6) . ?
C15' C16' 1.395(5) . ?
C15' H15' 0.9300 . ?
C16' H16' 0.9300 . ?
