#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:59:04 +0200 (Wed 05 de Jul de 2023) $
#$Revision: 284974 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/93/7159371.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_7159371
loop_
_publ_author_name
'Saney, Liban'
'Panduwawala, Tharindi'
'Li, Xiang'
'Christensen, Kirsten E.'
'Genov, Miroslav'
'Pretsch, Alexander'
'Pretsch, Dagmar'
'Moloney, Mark G.'
_publ_section_title
;
 Synthesis of fused tetramate-oxazolidine and -imidazolidine derivatives
 and their antibacterial activity.
;
_journal_issue                   23
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4801
_journal_page_last               4809
_journal_paper_doi               10.1039/d3ob00594a
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C28 H28 F2 N2 O4'
_chemical_formula_sum            'C28 H28 F2 N2 O4'
_chemical_formula_weight         494.54
_chemical_melting_point          ?
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2019-07-01
_audit_creation_method           'CRYSTALS_ver_14.61_build_7356 '
_audit_update_record
;
2023-04-13 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                99.820(2)
_cell_angle_beta                 100.855(2)
_cell_angle_gamma                94.018(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7501(2)
_cell_length_b                   11.9848(3)
_cell_length_c                   13.8497(3)
_cell_measurement_reflns_used    12775
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.03
_cell_measurement_theta_min      4.49
_cell_volume                     1237.92(5)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_av_unetI/netI     0.032
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21587
_diffrn_reflns_theta_full        73.906
_diffrn_reflns_theta_max         76.192
_diffrn_reflns_theta_min         3.764
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.0010395
_refine_ls_shift/su_mean         0.0000896
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 0.35P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0911
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0911
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4718
_reflns_number_total             5117
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.45
_oxford_diffrn_Wilson_scale      0.02
_oxford_refine_ls_r_factor_ref   0.0361
_oxford_refine_ls_scale          7.27(14)
_oxford_reflns_number_all        5117
_oxford_structure_analysis_title 7186
_cod_data_source_file            d3ob00594a2.cif
_cod_data_source_block           245d-20d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

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

 Adding full bibliography for 7159369--7159381.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7159371
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.69487(12) 0.97687(7) 0.79781(7) 0.0241 1.0000 Uani . . . . . .
C2 C 0.85501(13) 0.92694(8) 0.77689(7) 0.0223 1.0000 Uani . . . . . .
N3 N 0.96988(11) 1.02279(7) 0.76114(6) 0.0211 1.0000 Uani . . . . . .
C4 C 0.94556(13) 1.11735(8) 0.83830(7) 0.0214 1.0000 Uani . . . . . .
C5 C 0.74316(13) 1.09902(8) 0.83585(7) 0.0214 1.0000 Uani . . . . . .
C6 C 0.70278(14) 1.12884(8) 0.94102(7) 0.0226 1.0000 Uani . . . . . .
O7 O 0.81142(11) 1.15096(8) 1.01793(6) 0.0332 1.0000 Uani . . . . . .
O8 O 0.52887(10) 1.12203(6) 0.93467(5) 0.0262 1.0000 Uani . . . . . .
C9 C 0.46704(15) 1.14370(10) 1.02867(8) 0.0284 1.0000 Uani . . . . . .
C10 C 0.47653(17) 1.26909(11) 1.06826(10) 0.0372 1.0000 Uani . . . . . .
C11 C 0.63737(13) 1.16904(9) 0.76775(7) 0.0219 1.0000 Uani . . . . . .
O12 O 0.56260(11) 1.13158(7) 0.68288(6) 0.0298 1.0000 Uani . . . . . .
O13 O 0.64162(10) 1.27631(6) 0.81427(5) 0.0256 1.0000 Uani . . . . . .
C14 C 0.55034(16) 1.35092(10) 0.75414(9) 0.0321 1.0000 Uani . . . . . .
C15 C 0.58150(19) 1.46831(11) 0.81610(11) 0.0419 1.0000 Uani . . . . . .
C21 C 0.80765(13) 0.82890(9) 0.68881(8) 0.0227 1.0000 Uani . . . . . .
C22 C 0.80306(16) 0.71724(10) 0.70378(9) 0.0308 1.0000 Uani . . . . . .
C23 C 0.75538(18) 0.62674(10) 0.62304(10) 0.0372 1.0000 Uani . . . . . .
C24 C 0.71376(16) 0.65135(10) 0.52891(9) 0.0345 1.0000 Uani . . . . . .
C25 C 0.71634(17) 0.76050(11) 0.51089(9) 0.0357 1.0000 Uani . . . . . .
C26 C 0.76350(16) 0.84963(9) 0.59224(8) 0.0300 1.0000 Uani . . . . . .
F27 F 0.66592(13) 0.56340(7) 0.44889(6) 0.0523 1.0000 Uani . . . . . .
C31 C 1.15826(13) 1.00291(9) 0.77624(8) 0.0250 1.0000 Uani . . . . . .
C32 C 1.20200(13) 0.91672(9) 0.69382(8) 0.0240 1.0000 Uani . . . . . .
C33 C 1.22838(15) 0.80652(10) 0.70753(9) 0.0307 1.0000 Uani . . . . . .
C34 C 1.26819(17) 0.72721(11) 0.63165(10) 0.0387 1.0000 Uani . . . . . .
C35 C 1.28440(17) 0.75815(12) 0.54189(10) 0.0406 1.0000 Uani . . . . . .
C36 C 1.26140(18) 0.86798(12) 0.52808(10) 0.0405 1.0000 Uani . . . . . .
C37 C 1.21923(16) 0.94680(10) 0.60327(9) 0.0322 1.0000 Uani . . . . . .
C41 C 1.00995(13) 1.23339(9) 0.82199(8) 0.0235 1.0000 Uani . . . . . .
C42 C 1.06208(14) 1.32249(10) 0.90386(9) 0.0295 1.0000 Uani . . . . . .
C43 C 1.10781(16) 1.43222(10) 0.89039(10) 0.0362 1.0000 Uani . . . . . .
C44 C 1.10040(15) 1.45037(10) 0.79434(11) 0.0357 1.0000 Uani . . . . . .
C45 C 1.05228(16) 1.36477(10) 0.71162(10) 0.0337 1.0000 Uani . . . . . .
C46 C 1.00712(14) 1.25523(9) 0.72621(8) 0.0276 1.0000 Uani . . . . . .
F47 F 1.14362(12) 1.55770(7) 0.78097(8) 0.0537 1.0000 Uani . . . . . .
H21 H 0.9114 0.8995 0.8372 0.0267 1.0000 Uiso R . . . . .
H41 H 1.0058 1.1080 0.9059 0.0253 1.0000 Uiso R . . . . .
H91 H 0.5353 1.1053 1.0773 0.0322 1.0000 Uiso R . . . . .
H92 H 0.3444 1.1095 1.0109 0.0341 1.0000 Uiso R . . . . .
H102 H 0.4264 1.2806 1.1289 0.0562 1.0000 Uiso R . . . . .
H101 H 0.6000 1.3041 1.0858 0.0529 1.0000 Uiso R . . . . .
H103 H 0.4124 1.3081 1.0187 0.0558 1.0000 Uiso R . . . . .
H142 H 0.5981 1.3479 0.6926 0.0382 1.0000 Uiso R . . . . .
H141 H 0.4246 1.3237 0.7371 0.0378 1.0000 Uiso R . . . . .
H151 H 0.5226 1.5203 0.7775 0.0617 1.0000 Uiso R . . . . .
H153 H 0.7087 1.4938 0.8337 0.0612 1.0000 Uiso R . . . . .
H152 H 0.5354 1.4701 0.8768 0.0619 1.0000 Uiso R . . . . .
H221 H 0.8359 0.7033 0.7707 0.0375 1.0000 Uiso R . . . . .
H231 H 0.7540 0.5509 0.6329 0.0466 1.0000 Uiso R . . . . .
H251 H 0.6858 0.7740 0.4439 0.0441 1.0000 Uiso R . . . . .
H261 H 0.7670 0.9266 0.5818 0.0372 1.0000 Uiso R . . . . .
H311 H 1.2279 1.0773 0.7801 0.0293 1.0000 Uiso R . . . . .
H312 H 1.1907 0.9782 0.8412 0.0289 1.0000 Uiso R . . . . .
H331 H 1.2158 0.7858 0.7690 0.0375 1.0000 Uiso R . . . . .
H341 H 1.2863 0.6522 0.6421 0.0469 1.0000 Uiso R . . . . .
H351 H 1.3121 0.7026 0.4891 0.0492 1.0000 Uiso R . . . . .
H361 H 1.2743 0.8894 0.4663 0.0501 1.0000 Uiso R . . . . .
H371 H 1.2038 1.0235 0.5935 0.0396 1.0000 Uiso R . . . . .
H421 H 1.0640 1.3089 0.9705 0.0345 1.0000 Uiso R . . . . .
H431 H 1.1449 1.4937 0.9456 0.0434 1.0000 Uiso R . . . . .
H451 H 1.0505 1.3801 0.6460 0.0411 1.0000 Uiso R . . . . .
H461 H 0.9741 1.1946 0.6704 0.0331 1.0000 Uiso R . . . . .
H11 H 0.6146 0.9685 0.7401 0.0306 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . N1 . C5 . 107.63(8) yes
C2 . N1 . H11 . 109.0 no
C5 . N1 . H11 . 108.0 no
N1 . C2 . N3 . 104.75(8) yes
N1 . C2 . C21 . 110.28(8) yes
N3 . C2 . C21 . 114.46(8) yes
N1 . C2 . H21 . 107.7 no
N3 . C2 . H21 . 109.4 no
C21 . C2 . H21 . 109.9 no
C2 . N3 . C4 . 103.12(7) yes
C2 . N3 . C31 . 113.05(8) yes
C4 . N3 . C31 . 109.51(8) yes
N3 . C4 . C5 . 102.42(8) yes
N3 . C4 . C41 . 113.95(8) yes
C5 . C4 . C41 . 114.62(8) yes
N3 . C4 . H41 . 111.2 no
C5 . C4 . H41 . 106.1 no
C41 . C4 . H41 . 108.3 no
C4 . C5 . N1 . 104.52(8) yes
C4 . C5 . C6 . 111.59(8) yes
N1 . C5 . C6 . 108.90(8) yes
C4 . C5 . C11 . 112.10(8) yes
N1 . C5 . C11 . 110.77(8) yes
C6 . C5 . C11 . 108.88(8) yes
C5 . C6 . O7 . 125.33(9) yes
C5 . C6 . O8 . 109.65(8) yes
O7 . C6 . O8 . 124.97(9) yes
C6 . O8 . C9 . 116.85(8) yes
O8 . C9 . C10 . 111.19(9) yes
O8 . C9 . H91 . 109.8 no
C10 . C9 . H91 . 111.3 no
O8 . C9 . H92 . 104.0 no
C10 . C9 . H92 . 110.6 no
H91 . C9 . H92 . 109.8 no
C9 . C10 . H102 . 109.0 no
C9 . C10 . H101 . 110.9 no
H102 . C10 . H101 . 108.5 no
C9 . C10 . H103 . 111.4 no
H102 . C10 . H103 . 109.7 no
H101 . C10 . H103 . 107.4 no
C5 . C11 . O12 . 123.92(9) yes
C5 . C11 . O13 . 111.18(8) yes
O12 . C11 . O13 . 124.89(10) yes
C11 . O13 . C14 . 115.28(8) yes
O13 . C14 . C15 . 107.34(9) yes
O13 . C14 . H142 . 108.7 no
C15 . C14 . H142 . 111.4 no
O13 . C14 . H141 . 108.2 no
C15 . C14 . H141 . 111.0 no
H142 . C14 . H141 . 110.1 no
C14 . C15 . H151 . 109.2 no
C14 . C15 . H153 . 109.9 no
H151 . C15 . H153 . 108.4 no
C14 . C15 . H152 . 110.8 no
H151 . C15 . H152 . 109.0 no
H153 . C15 . H152 . 109.5 no
C2 . C21 . C22 . 120.49(9) yes
C2 . C21 . C26 . 120.26(9) yes
C22 . C21 . C26 . 119.22(10) yes
C21 . C22 . C23 . 120.67(11) yes
C21 . C22 . H221 . 118.9 no
C23 . C22 . H221 . 120.4 no
C22 . C23 . C24 . 118.05(11) yes
C22 . C23 . H231 . 120.9 no
C24 . C23 . H231 . 121.1 no
C23 . C24 . C25 . 123.11(11) yes
C23 . C24 . F27 . 118.74(11) yes
C25 . C24 . F27 . 118.15(11) yes
C24 . C25 . C26 . 118.07(11) yes
C24 . C25 . H251 . 120.5 no
C26 . C25 . H251 . 121.4 no
C25 . C26 . C21 . 120.88(11) yes
C25 . C26 . H261 . 119.8 no
C21 . C26 . H261 . 119.3 no
N3 . C31 . C32 . 113.93(8) yes
N3 . C31 . H311 . 107.3 no
C32 . C31 . H311 . 108.8 no
N3 . C31 . H312 . 107.9 no
C32 . C31 . H312 . 110.1 no
H311 . C31 . H312 . 108.6 no
C31 . C32 . C33 . 120.72(10) yes
C31 . C32 . C37 . 120.47(10) yes
C33 . C32 . C37 . 118.80(10) yes
C32 . C33 . C34 . 120.70(11) yes
C32 . C33 . H331 . 118.8 no
C34 . C33 . H331 . 120.5 no
C33 . C34 . C35 . 119.89(12) yes
C33 . C34 . H341 . 119.9 no
C35 . C34 . H341 . 120.2 no
C34 . C35 . C36 . 119.88(11) yes
C34 . C35 . H351 . 119.7 no
C36 . C35 . H351 . 120.4 no
C35 . C36 . C37 . 120.28(12) yes
C35 . C36 . H361 . 119.7 no
C37 . C36 . H361 . 120.0 no
C32 . C37 . C36 . 120.42(11) yes
C32 . C37 . H371 . 119.5 no
C36 . C37 . H371 . 120.1 no
C4 . C41 . C42 . 119.45(9) yes
C4 . C41 . C46 . 121.33(9) yes
C42 . C41 . C46 . 119.08(10) yes
C41 . C42 . C43 . 120.72(11) yes
C41 . C42 . H421 . 120.1 no
C43 . C42 . H421 . 119.1 no
C42 . C43 . C44 . 118.28(11) yes
C42 . C43 . H431 . 121.6 no
C44 . C43 . H431 . 120.1 no
C43 . C44 . C45 . 122.94(11) yes
C43 . C44 . F47 . 118.37(12) yes
C45 . C44 . F47 . 118.70(12) yes
C44 . C45 . C46 . 118.18(11) yes
C44 . C45 . H451 . 120.8 no
C46 . C45 . H451 . 121.0 no
C45 . C46 . C41 . 120.79(11) yes
C45 . C46 . H461 . 119.8 no
C41 . C46 . H461 . 119.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C2 . 1.4706(13) yes
N1 . C5 . 1.4651(12) yes
N1 . H11 . 0.902 no
C2 . N3 . 1.4748(12) yes
C2 . C21 . 1.5117(14) yes
C2 . H21 . 0.986 no
N3 . C4 . 1.4678(12) yes
N3 . C31 . 1.4774(13) yes
C4 . C5 . 1.5617(13) yes
C4 . C41 . 1.5122(14) yes
C4 . H41 . 0.993 no
C5 . C6 . 1.5353(13) yes
C5 . C11 . 1.5301(14) yes
C6 . O7 . 1.2034(13) yes
C6 . O8 . 1.3298(13) yes
O8 . C9 . 1.4591(12) yes
C9 . C10 . 1.5009(16) yes
C9 . H91 . 0.975 no
C9 . H92 . 0.977 no
C10 . H102 . 0.984 no
C10 . H101 . 0.986 no
C10 . H103 . 0.975 no
C11 . O12 . 1.2025(13) yes
C11 . O13 . 1.3313(13) yes
O13 . C14 . 1.4542(13) yes
C14 . C15 . 1.4954(17) yes
C14 . H142 . 0.987 no
C14 . H141 . 0.977 no
C15 . H151 . 0.972 no
C15 . H153 . 0.983 no
C15 . H152 . 0.972 no
C21 . C22 . 1.3878(15) yes
C21 . C26 . 1.3859(15) yes
C22 . C23 . 1.3921(17) yes
C22 . H221 . 0.961 no
C23 . C24 . 1.3699(19) yes
C23 . H231 . 0.941 no
C24 . C25 . 1.3724(18) yes
C24 . F27 . 1.3670(13) yes
C25 . C26 . 1.3870(16) yes
C25 . H251 . 0.958 no
C26 . H261 . 0.958 no
C31 . C32 . 1.5092(14) yes
C31 . H311 . 0.997 no
C31 . H312 . 0.988 no
C32 . C33 . 1.3896(16) yes
C32 . C37 . 1.3897(15) yes
C33 . C34 . 1.3877(17) yes
C33 . H331 . 0.946 no
C34 . C35 . 1.381(2) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.381(2) yes
C35 . H351 . 0.968 no
C36 . C37 . 1.3854(17) yes
C36 . H361 . 0.955 no
C37 . H371 . 0.964 no
C41 . C42 . 1.3940(15) yes
C41 . C46 . 1.3917(15) yes
C42 . C43 . 1.3905(16) yes
C42 . H421 . 0.962 no
C43 . C44 . 1.3754(19) yes
C43 . H431 . 0.952 no
C44 . C45 . 1.3743(19) yes
C44 . F47 . 1.3584(13) yes
C45 . C46 . 1.3926(15) yes
C45 . H451 . 0.955 no
C46 . H461 . 0.947 no
