#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:56:45 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/92/7159285.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_7159285
loop_
_publ_author_name
'Singh, Manjeet'
'Kumar, Manish'
'Nalawade, Sachin A.'
'Puneeth Kumar, DRGKoppalu R'
'Gopi, Hosahudya N.'
_publ_section_title
;
 Cyclization of N-Boc-(E)-α,β-unsaturated
 γ-amino acid active esters into
 N-Boc-(Z)-α,β-unsaturated γ-lactams
 through E → Z isomerization.
;
_journal_issue                   18
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3766
_journal_page_last               3769
_journal_paper_doi               10.1039/d3ob00127j
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         C16
_chemical_formula_sum            'C16 H16 F5 N O4'
_chemical_formula_weight         381.30
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-11 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                101.093(4)
_cell_angle_beta                 99.079(4)
_cell_angle_gamma                105.428(4)
_cell_formula_units_Z            2
_cell_length_a                   6.2002(9)
_cell_length_b                   9.3687(12)
_cell_length_c                   15.799(2)
_cell_measurement_reflns_used    8242
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.33
_cell_volume                     846.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16604
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.827
_diffrn_reflns_theta_max         24.827
_diffrn_reflns_theta_min         2.327
_exptl_absorpt_coefficient_mu    0.142
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       Needle
_exptl_crystal_F_000             392.0
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 2104 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5740
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0326
_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)+(0.0273P)²+0.0724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.976
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                4921
_reflns_number_total             5740
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00127j2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7159285--7159290.cif.'
_cod_database_code               7159285
_shelx_shelxl_version_number     2018/3
_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'
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
F10 F 0.9757(3) 0.4099(2) 0.14982(13) 0.0297(5) Uani 1 1 d . . . . .
F4 F 0.3900(4) 0.8224(2) 1.13695(13) 0.0395(6) Uani 1 1 d . . . . .
F3 F 0.0075(4) 0.6134(2) 1.02718(15) 0.0384(6) Uani 1 1 d . . . . .
O1 O 0.2163(3) 0.1794(2) 0.40571(14) 0.0172(5) Uani 1 1 d . . . . .
F2 F 0.0222(3) 0.4809(2) 0.86067(14) 0.0366(6) Uani 1 1 d . . . . .
F1 F 0.7998(3) 0.7637(2) 0.91394(13) 0.0344(5) Uani 1 1 d . . . . .
F9 F 1.0964(4) 0.3166(2) -0.00333(15) 0.0401(6) Uani 1 1 d . . . . .
O5 O 0.7623(4) 0.8461(2) 0.57839(14) 0.0185(5) Uani 1 1 d . . . . .
O6 O 0.6674(4) 0.5863(2) 0.53442(15) 0.0209(5) Uani 1 1 d . . . . .
O4 O 0.4182(4) 0.5567(2) 0.79888(14) 0.0234(6) Uani 1 1 d . . . . .
F5 F 0.7843(4) 0.8982(2) 1.07934(14) 0.0407(6) Uani 1 1 d . . . . .
O8 O 0.5395(4) 0.2821(2) 0.17365(15) 0.0243(6) Uani 1 1 d . . . . .
F7 F 0.2315(3) 0.0672(2) 0.03493(16) 0.0401(6) Uani 1 1 d . . . . .
O2 O 0.3362(4) 0.0030(2) 0.46479(15) 0.0202(5) Uani 1 1 d . . . . .
F6 F 0.3534(4) -0.0254(2) -0.11914(15) 0.0512(7) Uani 1 1 d . . . . .
O7 O 0.5630(4) 0.5201(2) 0.15573(16) 0.0267(6) Uani 1 1 d . . . . .
O3 O 0.5128(4) 0.3631(3) 0.84500(16) 0.0296(6) Uani 1 1 d . . . . .
F8 F 0.7834(5) 0.0993(3) -0.13869(14) 0.0521(7) Uani 1 1 d . . . . .
N2 N 0.4616(4) 0.7188(3) 0.46929(17) 0.0163(6) Uani 1 1 d . . . . .
H2 H 0.441666 0.806728 0.471519 0.020 Uiso 1 1 calc R U . . .
N1 N 0.5277(4) 0.2565(3) 0.51377(17) 0.0178(6) Uani 1 1 d . . . . .
H1 H 0.541862 0.345253 0.503780 0.021 Uiso 1 1 calc R U . . .
C5 C 0.3584(5) 0.1351(4) 0.4616(2) 0.0158(7) Uani 1 1 d . . . . .
C10 C 0.4845(5) 0.4250(4) 0.7864(2) 0.0189(8) Uani 1 1 d . . . . .
C21 C 0.6335(5) 0.7071(4) 0.5277(2) 0.0152(7) Uani 1 1 d . . . . .
C22 C 0.3070(5) 0.5863(4) 0.4019(2) 0.0169(7) Uani 1 1 d . . . . .
H22 H 0.299436 0.495264 0.424639 0.020 Uiso 1 1 calc R U . . .
C31 C 0.8187(6) 0.3042(4) 0.0832(2) 0.0195(8) Uani 1 1 d . . . . .
C26 C 0.6004(6) 0.2433(4) 0.0941(2) 0.0180(7) Uani 1 1 d . . . . .
C6 C 0.6876(5) 0.2409(3) 0.5868(2) 0.0172(8) Uani 1 1 d . . . . .
H6 H 0.682144 0.133321 0.576408 0.021 Uiso 1 1 calc R U . . .
C25 C 0.5253(5) 0.4303(4) 0.1997(2) 0.0198(8) Uani 1 1 d . . . . .
C11 C 0.4113(6) 0.6194(4) 0.8848(2) 0.0193(8) Uani 1 1 d . . . . .
C30 C 0.4439(6) 0.1310(4) 0.0253(2) 0.0249(9) Uani 1 1 d . . . . .
C24 C 0.3969(5) 0.5668(4) 0.3192(2) 0.0169(7) Uani 1 1 d . . . . .
H24 H 0.412201 0.645160 0.290078 0.020 Uiso 1 1 calc R U . . .
C9 C 0.5147(5) 0.3828(3) 0.6959(2) 0.0172(7) Uani 1 1 d . . . . .
H9 H 0.452086 0.424272 0.652794 0.021 Uiso 1 1 calc R U . . .
C19 C 0.9492(6) 0.8633(3) 0.6547(2) 0.0176(8) Uani 1 1 d . . . . .
C14 C 0.3975(7) 0.7559(4) 1.0549(2) 0.0254(9) Uani 1 1 d . . . . .
C15 C 0.5966(6) 0.7931(4) 1.0254(2) 0.0244(8) Uani 1 1 d . . . . .
C13 C 0.2023(6) 0.6510(4) 0.9990(2) 0.0245(8) Uani 1 1 d . . . . .
C12 C 0.2109(6) 0.5834(4) 0.9144(2) 0.0228(8) Uani 1 1 d . . . . .
C32 C 0.4559(6) 0.4474(4) 0.2845(2) 0.0189(8) Uani 1 1 d . . . . .
H32 H 0.453500 0.371426 0.314901 0.023 Uiso 1 1 calc R U . . .
C28 C 0.8813(6) 0.2555(4) 0.0052(2) 0.0251(8) Uani 1 1 d . . . . .
C18 C 1.0338(6) 1.0347(3) 0.6918(2) 0.0239(8) Uani 1 1 d . . . . .
H18A H 1.080354 1.083750 0.646708 0.036 Uiso 1 1 calc R U . . .
H18B H 1.162089 1.060733 0.740816 0.036 Uiso 1 1 calc R U . . .
H18C H 0.912713 1.068453 0.711393 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8522(6) 0.7819(4) 0.7208(2) 0.0260(9) Uani 1 1 d . . . . .
H17A H 0.721469 0.811519 0.733156 0.039 Uiso 1 1 calc R U . . .
H17B H 0.967135 0.809014 0.774455 0.039 Uiso 1 1 calc R U . . .
H17C H 0.806545 0.673419 0.696589 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6301(5) 0.2861(4) 0.6749(2) 0.0203(8) Uani 1 1 d . . . . .
H8 H 0.680550 0.241865 0.718962 0.024 Uiso 1 1 calc R U . . .
C27 C 0.5061(7) 0.0838(4) -0.0529(2) 0.0298(9) Uani 1 1 d . . . . .
C16 C 0.6029(6) 0.7252(4) 0.9415(2) 0.0224(8) Uani 1 1 d . . . . .
C4 C 0.0264(5) 0.0627(3) 0.3376(2) 0.0185(8) Uani 1 1 d . . . . .
C20 C 1.1382(6) 0.8095(4) 0.6233(2) 0.0245(8) Uani 1 1 d . . . . .
H20A H 1.083181 0.700894 0.599173 0.037 Uiso 1 1 calc R U . . .
H20B H 1.266433 0.834165 0.672175 0.037 Uiso 1 1 calc R U . . .
H20C H 1.185431 0.859132 0.578516 0.037 Uiso 1 1 calc R U . . .
C1 C -0.1403(6) -0.0337(4) 0.3806(2) 0.0255(8) Uani 1 1 d . . . . .
H1A H -0.066098 -0.094340 0.409843 0.038 Uiso 1 1 calc R U . . .
H1B H -0.271354 -0.099567 0.336056 0.038 Uiso 1 1 calc R U . . .
H1C H -0.188959 0.031925 0.422990 0.038 Uiso 1 1 calc R U . . .
C29 C 0.7231(7) 0.1460(4) -0.0628(2) 0.0285(9) Uani 1 1 d . . . . .
C23 C 0.0658(6) 0.5993(4) 0.3817(2) 0.0228(8) Uani 1 1 d . . . . .
H23A H 0.004190 0.601167 0.433827 0.034 Uiso 1 1 calc R U . . .
H23B H -0.029913 0.513182 0.335283 0.034 Uiso 1 1 calc R U . . .
H23C H 0.071055 0.691774 0.363274 0.034 Uiso 1 1 calc R U . . .
C3 C -0.0923(6) 0.1589(4) 0.2922(2) 0.0287(9) Uani 1 1 d . . . . .
H3A H -0.145089 0.221460 0.334754 0.043 Uiso 1 1 calc R U . . .
H3B H -0.220625 0.093223 0.246476 0.043 Uiso 1 1 calc R U . . .
H3C H 0.013861 0.223029 0.266768 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1259(6) -0.0298(4) 0.2738(2) 0.0278(9) Uani 1 1 d . . . . .
H2A H 0.223994 0.037115 0.247049 0.042 Uiso 1 1 calc R U . . .
H2B H 0.003685 -0.103592 0.228706 0.042 Uiso 1 1 calc R U . . .
H2C H 0.213258 -0.081533 0.305218 0.042 Uiso 1 1 calc R U . . .
C7 C 0.9322(6) 0.3357(4) 0.5897(2) 0.0223(8) Uani 1 1 d . . . . .
H7A H 0.980333 0.293672 0.538201 0.034 Uiso 1 1 calc R U . . .
H7B H 1.033388 0.333603 0.641833 0.034 Uiso 1 1 calc R U . . .
H7C H 0.936617 0.439253 0.590889 0.034 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'
F F 0.0171 0.0103 '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
C5 O1 C4 119.8(2) . . ?
C21 O5 C19 121.3(2) . . ?
C11 O4 C10 115.7(2) . . ?
C26 O8 C25 117.1(2) . . ?
C21 N2 C22 121.8(3) . . ?
C21 N2 H2 119.1 . . ?
C22 N2 H2 119.1 . . ?
C5 N1 C6 121.3(3) . . ?
C5 N1 H1 119.3 . . ?
C6 N1 H1 119.3 . . ?
O2 C5 N1 124.5(3) . . ?
O2 C5 O1 124.8(3) . . ?
N1 C5 O1 110.7(3) . . ?
O3 C10 O4 121.5(3) . . ?
O3 C10 C9 128.5(3) . . ?
O4 C10 C9 110.0(3) . . ?
O6 C21 N2 124.4(3) . . ?
O6 C21 O5 124.9(3) . . ?
N2 C21 O5 110.6(3) . . ?
N2 C22 C24 110.5(3) . . ?
N2 C22 C23 111.4(3) . . ?
C24 C22 C23 110.3(3) . . ?
N2 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
F10 C31 C26 119.9(3) . . ?
F10 C31 C28 119.1(3) . . ?
C26 C31 C28 121.0(3) . . ?
C31 C26 O8 121.8(3) . . ?
C31 C26 C30 118.7(3) . . ?
O8 C26 C30 119.4(3) . . ?
N1 C6 C8 113.1(3) . . ?
N1 C6 C7 110.3(3) . . ?
C8 C6 C7 109.3(3) . . ?
N1 C6 H6 108.0 . . ?
C8 C6 H6 108.0 . . ?
C7 C6 H6 108.0 . . ?
O7 C25 O8 122.3(3) . . ?
O7 C25 C32 129.2(3) . . ?
O8 C25 C32 108.5(3) . . ?
C16 C11 C12 118.4(3) . . ?
C16 C11 O4 120.5(3) . . ?
C12 C11 O4 121.1(3) . . ?
F7 C30 C27 119.9(3) . . ?
F7 C30 C26 119.9(3) . . ?
C27 C30 C26 120.3(3) . . ?
C32 C24 C22 125.0(3) . . ?
C32 C24 H24 117.5 . . ?
C22 C24 H24 117.5 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
O5 C19 C20 110.5(3) . . ?
O5 C19 C18 101.8(2) . . ?
C20 C19 C18 109.8(3) . . ?
O5 C19 C17 109.9(3) . . ?
C20 C19 C17 113.0(3) . . ?
C18 C19 C17 111.3(3) . . ?
F4 C14 C15 120.5(3) . . ?
F4 C14 C13 119.8(3) . . ?
C15 C14 C13 119.6(3) . . ?
F5 C15 C16 120.5(3) . . ?
F5 C15 C14 119.3(3) . . ?
C16 C15 C14 120.2(3) . . ?
F3 C13 C12 120.3(3) . . ?
F3 C13 C14 120.2(3) . . ?
C12 C13 C14 119.6(3) . . ?
F2 C12 C11 119.6(3) . . ?
F2 C12 C13 119.4(3) . . ?
C11 C12 C13 121.0(3) . . ?
C24 C32 C25 122.1(3) . . ?
C24 C32 H32 119.0 . . ?
C25 C32 H32 119.0 . . ?
F9 C28 C29 120.7(3) . . ?
F9 C28 C31 119.7(3) . . ?
C29 C28 C31 119.7(3) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C17 H17A 109.5 . . ?
C19 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C19 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C8 C6 126.2(3) . . ?
C9 C8 H8 116.9 . . ?
C6 C8 H8 116.9 . . ?
F6 C27 C29 119.7(3) . . ?
F6 C27 C30 119.9(4) . . ?
C29 C27 C30 120.4(3) . . ?
F1 C16 C15 119.2(3) . . ?
F1 C16 C11 119.5(3) . . ?
C15 C16 C11 121.2(3) . . ?
O1 C4 C2 109.2(3) . . ?
O1 C4 C3 102.8(2) . . ?
C2 C4 C3 110.9(3) . . ?
O1 C4 C1 110.7(3) . . ?
C2 C4 C1 113.7(3) . . ?
C3 C4 C1 109.0(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F8 C29 C27 120.3(4) . . ?
F8 C29 C28 119.7(4) . . ?
C27 C29 C28 120.0(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
F10 C31 1.341(4) . ?
F4 C14 1.340(4) . ?
F3 C13 1.336(4) . ?
O1 C5 1.348(4) . ?
O1 C4 1.484(4) . ?
F2 C12 1.337(4) . ?
F1 C16 1.343(4) . ?
F9 C28 1.344(4) . ?
O5 C21 1.349(4) . ?
O5 C19 1.485(4) . ?
O6 C21 1.225(4) . ?
O4 C11 1.384(4) . ?
O4 C10 1.390(4) . ?
F5 C15 1.344(4) . ?
O8 C26 1.380(4) . ?
O8 C25 1.400(4) . ?
F7 C30 1.340(4) . ?
O2 C5 1.220(4) . ?
F6 C27 1.341(4) . ?
O7 C25 1.190(4) . ?
O3 C10 1.198(4) . ?
F8 C29 1.339(4) . ?
N2 C21 1.339(4) . ?
N2 C22 1.459(4) . ?
N2 H2 0.8600 . ?
N1 C5 1.344(4) . ?
N1 C6 1.455(4) . ?
N1 H1 0.8600 . ?
C10 C9 1.463(5) . ?
C22 C24 1.499(5) . ?
C22 C23 1.521(4) . ?
C22 H22 0.9800 . ?
C31 C26 1.373(5) . ?
C31 C28 1.381(5) . ?
C26 C30 1.383(5) . ?
C6 C8 1.502(5) . ?
C6 C7 1.529(5) . ?
C6 H6 0.9800 . ?
C25 C32 1.464(5) . ?
C11 C16 1.376(5) . ?
C11 C12 1.378(5) . ?
C30 C27 1.379(5) . ?
C24 C32 1.316(4) . ?
C24 H24 0.9300 . ?
C9 C8 1.321(4) . ?
C9 H9 0.9300 . ?
C19 C20 1.508(5) . ?
C19 C18 1.514(4) . ?
C19 C17 1.515(4) . ?
C14 C15 1.370(5) . ?
C14 C13 1.381(5) . ?
C15 C16 1.366(5) . ?
C13 C12 1.380(5) . ?
C32 H32 0.9300 . ?
C28 C29 1.371(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C8 H8 0.9300 . ?
C27 C29 1.363(5) . ?
C4 C2 1.514(5) . ?
C4 C3 1.518(4) . ?
C4 C1 1.518(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
