#------------------------------------------------------------------------------
#$Date: 2020-10-31 07:27:38 +0200 (Sat, 31 Oct 2020) $
#$Revision: 258663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/36/2243647.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_2243647
loop_
_publ_author_name
'Harish Chinthal, Chayanna'
'Kavitha, Channappa N.'
'Yathirajan, Hemmige S.'
'Foro, Sabine'
'Rathore, Ravindranath S.'
'Glidewell, Christopher'
_publ_section_title
;
 Fifteen 4-(2-methoxyphenyl)piperazin-1-ium salts containing organic
 anions: supramolecular assembly in zero, one, two and three dimensions
;
_journal_coeditor_code           HB7950
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1779
_journal_page_last               1793
_journal_paper_doi               10.1107/S2056989020014097
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C11 H17 N2 O +, C7 H4 F O2 -'
_chemical_formula_moiety         'C11 H17 N2 O +, C7 H4 F O2 -'
_chemical_formula_sum            'C18 H21 F N2 O3'
_chemical_formula_weight         332.37
_chemical_name_systematic
;
4-(2-Methoxyphenyl)piperazin-1-ium 2-fluorobenzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 109.663(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9400(10)
_cell_length_b                   10.2705(7)
_cell_length_c                   9.0148(7)
_cell_measurement_reflns_used    3343
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.873
_cell_measurement_theta_min      3.019
_cell_volume                     1738.5(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL-2014 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur with Sapphire CCD
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0116
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6204
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.873
_diffrn_reflns_theta_min         3.019
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.137
_refine_ls_abs_structure_details
;
Flack x determined using 1089 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       0.0111(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3343
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0364
_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)+(0.0593P)²+0.1911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2786
_reflns_number_total             3343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb7950sup1.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2243647
_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   0.956
_shelx_estimated_absorpt_t_max   0.980
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
N N1 0.40896(13) 0.4278(2) 0.1329(3) 0.0536(5) Uani d 1 . .
H H11 0.3741(17) 0.499(3) 0.119(3) 0.064 Uiso d 1 . .
H H12 0.4026(16) 0.383(3) 0.046(4) 0.064 Uiso d 1 . .
C C2 0.39924(15) 0.3361(3) 0.2509(3) 0.0554(6) Uani d 1 . .
H H2A 0.3543 0.2906 0.2060 0.067 Uiso calc 1 . .
H H2B 0.3975 0.3846 0.3419 0.067 Uiso calc 1 . .
C C3 0.45902(15) 0.2383(3) 0.3025(4) 0.0564(6) Uani d 1 . .
H H3A 0.4530 0.1831 0.3844 0.068 Uiso calc 1 . .
H H3B 0.4579 0.1834 0.2140 0.068 Uiso calc 1 . .
N N4 0.52785(12) 0.30576(19) 0.3622(3) 0.0482(5) Uani d 1 . .
C C5 0.53817(15) 0.3831(3) 0.2368(3) 0.0553(6) Uani d 1 . .
H H5A 0.5357 0.3275 0.1481 0.066 Uiso calc 1 . .
H H5B 0.5848 0.4237 0.2737 0.066 Uiso calc 1 . .
C C6 0.48133(16) 0.4861(3) 0.1862(3) 0.0569(7) Uani d 1 . .
H H6A 0.4861 0.5445 0.2737 0.068 Uiso calc 1 . .
H H6B 0.4877 0.5367 0.1011 0.068 Uiso calc 1 . .
C C21 0.58610(13) 0.2258(2) 0.4497(3) 0.0476(6) Uani d 1 . .
C C22 0.58740(14) 0.1743(3) 0.5946(3) 0.0511(6) Uani d 1 . .
C C23 0.64515(17) 0.1007(3) 0.6840(4) 0.0635(7) Uani d 1 . .
H H23 0.6453 0.0653 0.7791 0.076 Uiso calc 1 . .
C C24 0.70234(17) 0.0792(3) 0.6336(4) 0.0702(8) Uani d 1 . .
H H24 0.7407 0.0296 0.6946 0.084 Uiso calc 1 . .
C C25 0.70252(16) 0.1304(3) 0.4950(4) 0.0659(8) Uani d 1 . .
H H25 0.7414 0.1168 0.4618 0.079 Uiso calc 1 . .
C C26 0.64492(14) 0.2029(3) 0.4028(3) 0.0561(6) Uani d 1 . .
H H26 0.6455 0.2369 0.3077 0.067 Uiso calc 1 . .
O O22 0.53102(11) 0.2053(2) 0.6414(2) 0.0672(6) Uani d 1 . .
C C27 0.5288(2) 0.1521(5) 0.7843(5) 0.1014(14) Uani d 1 . .
H H27A 0.5278 0.0588 0.7775 0.152 Uiso calc 1 . .
H H27B 0.4868 0.1822 0.8031 0.152 Uiso calc 1 . .
H H27C 0.5702 0.1791 0.8694 0.152 Uiso calc 1 . .
C C31 0.30015(19) 0.8223(3) 0.2163(4) 0.0505(8) Uani d 0.907(8) A 1
C C32 0.3262(2) 0.9222(4) 0.3203(5) 0.0663(12) Uani d 0.907(8) A 1
F F32 0.39194(19) 0.9110(3) 0.4272(4) 0.1101(11) Uani d 0.907(8) A 1
C C33 0.2910(3) 1.0368(4) 0.3207(6) 0.0868(15) Uani d 0.907(8) A 1
H H33 0.3118 1.1029 0.3919 0.104 Uiso calc 0.907(8) A 1
C C34 0.2242(3) 1.0503(5) 0.2129(6) 0.0952(19) Uani d 0.907(8) A 1
H H34 0.1988 1.1265 0.2108 0.114 Uiso calc 0.907(8) A 1
C C35 0.1943(3) 0.9527(7) 0.1077(6) 0.0984(19) Uani d 0.907(8) A 1
H H35 0.1487 0.9633 0.0356 0.118 Uiso calc 0.907(8) A 1
C C36 0.2312(2) 0.8384(5) 0.1072(5) 0.0735(12) Uani d 0.907(8) A 1
H H36 0.2105 0.7728 0.0352 0.088 Uiso calc 0.907(8) A 1
C C37 0.34049(18) 0.6986(3) 0.2127(4) 0.0511(9) Uani d 0.907(8) A 1
O O31 0.3266(2) 0.6424(3) 0.0810(3) 0.0663(9) Uani d 0.907(8) A 1
O O32 0.38350(17) 0.6562(4) 0.3377(4) 0.0779(12) Uani d 0.907(8) A 1
C C41 0.2765(15) 0.794(3) 0.179(4) 0.0505(8) Uani d 0.093(8) A 2
C C42 0.2927(19) 0.900(3) 0.276(4) 0.0663(12) Uani d 0.093(8) A 2
F F42 0.3612(19) 0.929(4) 0.357(6) 0.1101(11) Uani d 0.093(8) A 2
C C43 0.248(2) 1.005(4) 0.262(6) 0.0868(15) Uani d 0.093(8) A 2
H H43 0.2599 1.0754 0.3298 0.104 Uiso calc 0.093(8) A 2
C C44 0.184(3) 0.997(4) 0.142(6) 0.0952(19) Uani d 0.093(8) A 2
H H44 0.1518 1.0657 0.1284 0.114 Uiso calc 0.093(8) A 2
C C45 0.166(2) 0.894(4) 0.042(5) 0.0984(19) Uani d 0.093(8) A 2
H H45 0.1219 0.8954 -0.0390 0.118 Uiso calc 0.093(8) A 2
C C46 0.2094(17) 0.786(4) 0.054(4) 0.0735(12) Uani d 0.093(8) A 2
H H46 0.1963 0.7151 -0.0135 0.088 Uiso calc 0.093(8) A 2
C C47 0.3262(19) 0.679(3) 0.198(4) 0.0511(9) Uani d 0.093(8) A 2
O O41 0.3491(19) 0.664(4) 0.084(4) 0.0663(9) Uani d 0.093(8) A 2
O O42 0.359(2) 0.640(5) 0.334(4) 0.0779(12) Uani d 0.093(8) A 2
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 N1 C6 . . 111.80(18) ?
C2 N1 H11 . . 107.6(17) ?
C6 N1 H11 . . 108.1(18) ?
C2 N1 H12 . . 107(2) ?
C6 N1 H12 . . 109(2) ?
H11 N1 H12 . . 113(3) ?
N1 C2 C3 . . 111.3(2) ?
N1 C2 H2A . . 109.4 ?
C3 C2 H2A . . 109.4 ?
N1 C2 H2B . . 109.4 ?
C3 C2 H2B . . 109.4 ?
H2A C2 H2B . . 108.0 ?
N4 C3 C2 . . 110.1(2) ?
N4 C3 H3A . . 109.6 ?
C2 C3 H3A . . 109.6 ?
N4 C3 H3B . . 109.6 ?
C2 C3 H3B . . 109.6 ?
H3A C3 H3B . . 108.2 ?
C21 N4 C5 . . 116.3(2) ?
C21 N4 C3 . . 114.73(19) ?
C5 N4 C3 . . 109.4(2) ?
N4 C5 C6 . . 109.3(2) ?
N4 C5 H5A . . 109.8 ?
C6 C5 H5A . . 109.8 ?
N4 C5 H5B . . 109.8 ?
C6 C5 H5B . . 109.8 ?
H5A C5 H5B . . 108.3 ?
N1 C6 C5 . . 111.5(2) ?
N1 C6 H6A . . 109.3 ?
C5 C6 H6A . . 109.3 ?
N1 C6 H6B . . 109.3 ?
C5 C6 H6B . . 109.3 ?
H6A C6 H6B . . 108.0 ?
C26 C21 C22 . . 117.7(2) ?
C26 C21 N4 . . 122.8(2) ?
C22 C21 N4 . . 119.3(2) ?
O22 C22 C23 . . 123.8(3) ?
O22 C22 C21 . . 116.2(2) ?
C23 C22 C21 . . 119.9(2) ?
C24 C23 C22 . . 120.8(3) ?
C24 C23 H23 . . 119.6 ?
C22 C23 H23 . . 119.6 ?
C25 C24 C23 . . 120.0(3) ?
C25 C24 H24 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C24 C25 C26 . . 120.1(3) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C25 C26 C21 . . 121.4(3) ?
C25 C26 H26 . . 119.3 ?
C21 C26 H26 . . 119.3 ?
C22 O22 C27 . . 118.3(2) ?
O22 C27 H27A . . 109.5 ?
O22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
O22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C32 C31 C36 . . 116.6(3) ?
C32 C31 C37 . . 124.3(3) ?
C36 C31 C37 . . 119.1(3) ?
F32 C32 C31 . . 118.7(3) ?
F32 C32 C33 . . 116.6(4) ?
C31 C32 C33 . . 124.7(4) ?
C34 C33 C32 . . 117.5(5) ?
C34 C33 H33 . . 121.2 ?
C32 C33 H33 . . 121.2 ?
C33 C34 C35 . . 120.8(4) ?
C33 C34 H34 . . 119.6 ?
C35 C34 H34 . . 119.6 ?
C34 C35 C36 . . 120.9(4) ?
C34 C35 H35 . . 119.6 ?
C36 C35 H35 . . 119.6 ?
C35 C36 C31 . . 119.5(5) ?
C35 C36 H36 . . 120.2 ?
C31 C36 H36 . . 120.2 ?
O32 C37 O31 . . 123.9(3) ?
O32 C37 C31 . . 119.0(3) ?
O31 C37 C31 . . 117.0(3) ?
C42 C41 C46 . . 120.5(14) ?
C42 C41 C47 . . 123.0(16) ?
C46 C41 C47 . . 116.5(15) ?
F42 C42 C41 . . 120.1(19) ?
F42 C42 C43 . . 113(2) ?
C41 C42 C43 . . 123.7(16) ?
C44 C43 C42 . . 115.8(17) ?
C44 C43 H43 . . 122.1 ?
C42 C43 H43 . . 122.1 ?
C43 C44 C45 . . 122.5(17) ?
C43 C44 H44 . . 118.8 ?
C45 C44 H44 . . 118.8 ?
C44 C45 C46 . . 123.1(17) ?
C44 C45 H45 . . 118.4 ?
C46 C45 H45 . . 118.4 ?
C45 C46 C41 . . 114.4(16) ?
C45 C46 H46 . . 122.8 ?
C41 C46 H46 . . 122.8 ?
O42 C47 O41 . . 123(2) ?
O42 C47 C41 . . 118.2(19) ?
O41 C47 C41 . . 113.7(19) ?
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
N1 C2 . 1.482(4) ?
N1 C6 . 1.485(4) ?
N1 H11 . 0.98(3) ?
N1 H12 . 0.88(4) ?
C2 C3 . 1.508(4) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 N4 . 1.468(3) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
N4 C21 . 1.424(3) ?
N4 C5 . 1.452(3) ?
C5 C6 . 1.504(4) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C21 C26 . 1.394(4) ?
C21 C22 . 1.402(4) ?
C22 O22 . 1.365(3) ?
C22 C23 . 1.387(4) ?
C23 C24 . 1.380(5) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.357(5) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.386(4) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
O22 C27 . 1.414(4) ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C31 C32 . 1.369(6) ?
C31 C36 . 1.405(5) ?
C31 C37 . 1.510(4) ?
C32 F32 . 1.345(5) ?
C32 C33 . 1.371(5) ?
C33 C34 . 1.366(7) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.370(8) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.387(7) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C37 O32 . 1.243(3) ?
C37 O31 . 1.264(4) ?
C41 C42 . 1.365(13) ?
C41 C46 . 1.432(13) ?
C41 C47 . 1.518(12) ?
C42 F42 . 1.347(14) ?
C42 C43 . 1.376(13) ?
C43 C44 . 1.364(15) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.365(15) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.388(14) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C47 O42 . 1.245(13) ?
C47 O41 . 1.263(13) ?
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
_geom_hbond_publ_flag
N1 H11 O31 . 0.99(3) 1.72(3) 2.694(4) 167(3) no
N1 H11 O32 . 0.99(3) 2.51(3) 3.131(4) 120.9(19) no
N1 H12 O32 2_564 0.88(3) 1.83(3) 2.679(4) 161(3) no
N1 H11 O41 . 0.99(3) 1.77(5) 2.67(4) 151(3) no
N1 H11 O42 . 0.99(3) 2.52(5) 3.20(4) 126(2) no
N1 H12 O42 2_564 0.88(3) 1.83(5) 2.63(4) 151(3) no
C34 H34 Cg2 4_464 0.93 2.74 3.543(5) 145 no
C44 H44 Cg2 4_464 0.93 2.99 3.73(4) 137 no
C26 H26 Cg3 3_545 0.93 2.96 3.754(17) 144 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C2 C3 . . . . -50.7(3) ?
N1 C2 C3 N4 . . . . 55.7(3) ?
C2 C3 N4 C21 . . . . 165.0(2) ?
C2 C3 N4 C5 . . . . -62.2(3) ?
C21 N4 C5 C6 . . . . -165.1(2) ?
C3 N4 C5 C6 . . . . 62.9(3) ?
C2 N1 C6 C5 . . . . 51.9(3) ?
N4 C5 C6 N1 . . . . -57.9(3) ?
C5 N4 C21 C26 . . . . -11.4(3) ?
C3 N4 C21 C26 . . . . 118.2(3) ?
C5 N4 C21 C22 . . . . 164.2(2) ?
C3 N4 C21 C22 . . . . -66.3(3) ?
C26 C21 C22 O22 . . . . 176.1(2) ?
N4 C21 C22 O22 . . . . 0.3(3) ?
C26 C21 C22 C23 . . . . -1.6(3) ?
N4 C21 C22 C23 . . . . -177.4(2) ?
O22 C22 C23 C24 . . . . -176.3(3) ?
C21 C22 C23 C24 . . . . 1.3(4) ?
C22 C23 C24 C25 . . . . 0.0(5) ?
C23 C24 C25 C26 . . . . -0.9(4) ?
C24 C25 C26 C21 . . . . 0.5(4) ?
C22 C21 C26 C25 . . . . 0.8(4) ?
N4 C21 C26 C25 . . . . 176.4(2) ?
C23 C22 O22 C27 . . . . -4.5(5) ?
C21 C22 O22 C27 . . . . 177.9(3) ?
C36 C31 C32 F32 . . . . 179.9(4) ?
C37 C31 C32 F32 . . . . 0.0(5) ?
C36 C31 C32 C33 . . . . -2.6(5) ?
C37 C31 C32 C33 . . . . 177.5(3) ?
F32 C32 C33 C34 . . . . 179.8(4) ?
C31 C32 C33 C34 . . . . 2.2(6) ?
C32 C33 C34 C35 . . . . -0.6(6) ?
C33 C34 C35 C36 . . . . -0.5(7) ?
C34 C35 C36 C31 . . . . 0.1(6) ?
C32 C31 C36 C35 . . . . 1.3(5) ?
C37 C31 C36 C35 . . . . -178.8(4) ?
C32 C31 C37 O32 . . . . 31.1(5) ?
C36 C31 C37 O32 . . . . -148.9(4) ?
C32 C31 C37 O31 . . . . -150.8(4) ?
C36 C31 C37 O31 . . . . 29.3(5) ?
C46 C41 C42 F42 . . . . -159(5) ?
C47 C41 C42 F42 . . . . 23(6) ?
C46 C41 C42 C43 . . . . 0(6) ?
C47 C41 C42 C43 . . . . -179(4) ?
F42 C42 C43 C44 . . . . 160(5) ?
C41 C42 C43 C44 . . . . 0(7) ?
C42 C43 C44 C45 . . . . 0(8) ?
C43 C44 C45 C46 . . . . 1(9) ?
C44 C45 C46 C41 . . . . -2(7) ?
C42 C41 C46 C45 . . . . 1(6) ?
C47 C41 C46 C45 . . . . 180(4) ?
C42 C41 C47 O42 . . . . 40(6) ?
C46 C41 C47 O42 . . . . -138(5) ?
C42 C41 C47 O41 . . . . -115(4) ?
C46 C41 C47 O41 . . . . 66(5) ?

_cod_database_fobs_code 2243647
