#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/53/4025323.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_4025323
loop_
_publ_author_name
'Alejandro Dorazco-González'
'Herbert Höpfl'
'Felipe Medrano'
'Anatoly K. Yatsimirsky'
_publ_section_title
;
 Recognition of Anions and Neutral Guests by Dicationic
 Pyridine-2,6-dicarboxamide Receptors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2259
_journal_page_last               2273
_journal_paper_doi               10.1021/jo100037m
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         '3(C19 H19 N5 O2), 4(C F3 O3 S), 2(Cl)'
_chemical_formula_sum            'C61 H57 Cl2 F12 N15 O18 S4'
_chemical_formula_weight         1715.36
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.025(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.893(4)
_cell_length_b                   14.421(2)
_cell_length_c                   22.112(4)
_cell_measurement_reflns_used    3443
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.82
_cell_volume                     7071(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33250
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6218
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0455P)²+13.5987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                4674
_reflns_number_total             6218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100037m_si_005.cif
_cod_data_source_block           46herbm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4025323
loop_
_symmetry_equiv_pos_as_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'
'-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_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
Cl1 Cl 0.96832(4) 0.93843(6) 0.14354(5) 0.0216(2) Uani 1 1 d . . .
N1 N -0.05886(12) 1.04371(18) 0.42149(14) 0.0174(6) Uani 1 1 d . . .
N2 N 0.03706(13) 1.14031(19) 0.42411(15) 0.0192(7) Uani 1 1 d D . .
H2' H 0.0294(16) 1.0834(8) 0.4113(18) 0.029 Uiso 1 1 d D . .
N3 N 0.18942(12) 1.23996(19) 0.41440(14) 0.0199(7) Uani 1 1 d . . .
N4 N -0.06108(12) 0.85500(19) 0.40519(15) 0.0181(6) Uani 1 1 d D . .
H4' H -0.0351(12) 0.8930(19) 0.4035(18) 0.027 Uiso 1 1 d D . .
N5 N -0.02826(13) 0.57370(19) 0.40250(15) 0.0204(7) Uani 1 1 d . . .
O1 O -0.00345(11) 1.27348(16) 0.44154(13) 0.0244(6) Uani 1 1 d . . .
O2 O -0.15260(12) 0.85139(17) 0.40573(15) 0.0353(7) Uani 1 1 d . . .
C1 C -0.10687(15) 0.9985(2) 0.41876(17) 0.0176(8) Uani 1 1 d . . .
C2 C -0.15478(16) 1.0408(2) 0.42388(18) 0.0220(8) Uani 1 1 d . . .
H2 H -0.1879 1.0054 0.4215 0.026 Uiso 1 1 calc R . .
C3 C -0.15281(16) 1.1353(2) 0.43252(18) 0.0227(8) Uani 1 1 d . . .
H3 H -0.1845 1.1664 0.4368 0.027 Uiso 1 1 calc R . .
C4 C -0.10448(15) 1.1846(2) 0.43491(18) 0.0217(8) Uani 1 1 d . . .
H4 H -0.1025 1.2500 0.4403 0.026 Uiso 1 1 calc R . .
C5 C -0.05867(15) 1.1362(2) 0.42929(17) 0.0177(8) Uani 1 1 d . . .
C6 C -0.00616(15) 1.1907(2) 0.43178(17) 0.0189(8) Uani 1 1 d . . .
C7 C 0.08820(15) 1.1768(2) 0.42318(17) 0.0185(8) Uani 1 1 d . . .
C8 C 0.12872(15) 1.1150(2) 0.41668(17) 0.0211(8) Uani 1 1 d . . .
H8 H 0.1218 1.0501 0.4156 0.025 Uiso 1 1 calc R . .
C9 C 0.17808(15) 1.1480(2) 0.41195(17) 0.0218(8) Uani 1 1 d . . .
H9 H 0.2049 1.1056 0.4068 0.026 Uiso 1 1 calc R . .
C10 C 0.15253(15) 1.3004(2) 0.42309(17) 0.0212(8) Uani 1 1 d . . .
H10 H 0.1614 1.3647 0.4257 0.025 Uiso 1 1 calc R . .
C11 C 0.10236(15) 1.2716(2) 0.42836(18) 0.0210(8) Uani 1 1 d . . .
H11 H 0.0773 1.3155 0.4355 0.025 Uiso 1 1 calc R . .
C12 C -0.10940(15) 0.8946(2) 0.40920(18) 0.0203(8) Uani 1 1 d . . .
C13 C -0.05292(15) 0.7605(2) 0.40070(17) 0.0173(8) Uani 1 1 d . . .
C14 C 0.00312(15) 0.7294(2) 0.40912(17) 0.0186(8) Uani 1 1 d . . .
H14 H 0.0334 0.7729 0.4136 0.022 Uiso 1 1 calc R . .
C15 C 0.01457(15) 0.6367(2) 0.41085(17) 0.0195(8) Uani 1 1 d . . .
H15 H 0.0533 0.6162 0.4181 0.023 Uiso 1 1 calc R . .
C16 C -0.08359(15) 0.6023(2) 0.39050(17) 0.0201(8) Uani 1 1 d . . .
H16 H -0.1140 0.5573 0.3822 0.024 Uiso 1 1 calc R . .
C17 C -0.09731(16) 0.6939(2) 0.38982(18) 0.0216(8) Uani 1 1 d . . .
H17 H -0.1366 0.7123 0.3820 0.026 Uiso 1 1 calc R . .
C18 C 0.24180(16) 1.2746(3) 0.4058(2) 0.0284(9) Uani 1 1 d . . .
H18A H 0.2276 1.3008 0.3602 0.043 Uiso 1 1 calc R . .
H18B H 0.2695 1.2232 0.4117 0.043 Uiso 1 1 calc R . .
H18C H 0.2628 1.3226 0.4397 0.043 Uiso 1 1 calc R . .
C19 C -0.01515(17) 0.4736(2) 0.4056(2) 0.0283(9) Uani 1 1 d . . .
H19A H -0.0209 0.4522 0.3610 0.042 Uiso 1 1 calc R . .
H19B H -0.0425 0.4397 0.4184 0.042 Uiso 1 1 calc R . .
H19C H 0.0266 0.4623 0.4393 0.042 Uiso 1 1 calc R . .
C20 C 0.89858(16) 0.5890(3) 0.19687(18) 0.0237(8) Uani 1 1 d . . .
F1 F 0.93377(10) 0.63224(17) 0.25482(11) 0.0418(6) Uani 1 1 d . . .
F2 F 0.93324(9) 0.53216(15) 0.18229(11) 0.0345(6) Uani 1 1 d . . .
F3 F 0.87793(9) 0.65401(14) 0.14886(11) 0.0338(5) Uani 1 1 d . . .
S1 S 0.83748(4) 0.52691(6) 0.20303(5) 0.0240(2) Uani 1 1 d . . .
O3 O 0.86889(12) 0.46458(18) 0.25929(14) 0.0368(7) Uani 1 1 d . . .
O4 O 0.80546(11) 0.59984(17) 0.21729(14) 0.0307(6) Uani 1 1 d . . .
O5 O 0.80559(12) 0.48334(19) 0.13848(14) 0.0375(7) Uani 1 1 d . . .
N31 N 1.0000 1.1464(3) 0.2500 0.0196(9) Uani 1 2 d S . .
N32 N 0.90763(12) 1.04749(19) 0.25013(15) 0.0203(7) Uani 1 1 d D . .
H32' H 0.9423(7) 1.028(2) 0.2558(19) 0.030 Uiso 1 1 d D . .
N33 N 0.78002(12) 0.8505(2) 0.22955(14) 0.0213(7) Uani 1 1 d . . .
O31 O 0.85930(11) 1.18248(17) 0.24938(14) 0.0314(7) Uani 1 1 d . . .
C31 C 0.95520(16) 1.1947(2) 0.25189(18) 0.0204(8) Uani 1 1 d . . .
C32 C 0.95350(16) 1.2911(2) 0.25286(18) 0.0226(8) Uani 1 1 d . . .
H32 H 0.9211 1.3228 0.2554 0.027 Uiso 1 1 calc R . .
C33 C 1.0000 1.3392(4) 0.2500 0.0275(13) Uani 1 2 d S . .
H33 H 1.0000 1.4051 0.2500 0.033 Uiso 1 2 calc SR . .
C34 C 0.90280(15) 1.1420(2) 0.25121(18) 0.0204(8) Uani 1 1 d . . .
C35 C 0.86427(15) 0.9837(2) 0.24415(17) 0.0190(8) Uani 1 1 d . . .
C36 C 0.87596(16) 0.8893(2) 0.23969(18) 0.0220(8) Uani 1 1 d . . .
H36 H 0.9132 0.8704 0.2415 0.026 Uiso 1 1 calc R . .
C37 C 0.83331(15) 0.8250(2) 0.23267(18) 0.0222(8) Uani 1 1 d . . .
H37 H 0.8413 0.7611 0.2299 0.027 Uiso 1 1 calc R . .
C38 C 0.76821(16) 0.9403(3) 0.23323(18) 0.0254(9) Uani 1 1 d . . .
H38 H 0.7301 0.9574 0.2300 0.030 Uiso 1 1 calc R . .
C39 C 0.80886(15) 1.0072(2) 0.24141(18) 0.0233(8) Uani 1 1 d . . .
H39 H 0.7997 1.0702 0.2453 0.028 Uiso 1 1 calc R . .
C40 C 0.73334(17) 0.7806(3) 0.2203(2) 0.0312(9) Uani 1 1 d . . .
H40A H 0.7387 0.7595 0.2649 0.047 Uiso 1 1 calc R . .
H40B H 0.7371 0.7277 0.1947 0.047 Uiso 1 1 calc R . .
H40C H 0.6933 0.8085 0.1953 0.047 Uiso 1 1 calc R . .
C41 C 0.72566(18) 0.8984(3) 0.0304(2) 0.0371(11) Uani 1 1 d . . .
F31 F 0.76492(12) 0.8620(2) 0.08922(12) 0.0709(10) Uani 1 1 d . . .
F32 F 0.75726(12) 0.9458(2) 0.00613(14) 0.0613(8) Uani 1 1 d . . .
F33 F 0.69936(12) 0.82909(18) -0.01073(13) 0.0569(8) Uani 1 1 d . . .
S31 S 0.67152(4) 0.97243(6) 0.04120(5) 0.0224(2) Uani 1 1 d . . .
O33 O 0.70776(11) 1.04571(18) 0.08461(14) 0.0347(7) Uani 1 1 d . . .
O34 O 0.64533(12) 0.91159(18) 0.07191(14) 0.0366(7) Uani 1 1 d . . .
O35 O 0.63134(11) 1.00072(17) -0.02675(13) 0.0287(6) Uani 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 0.0033 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
C1 N1 C5 116.1(3) . . ?
C6 N2 C7 125.3(3) . . ?
C10 N3 C9 119.9(3) . . ?
C10 N3 C18 119.8(3) . . ?
C9 N3 C18 120.2(3) . . ?
C12 N4 C13 125.1(3) . . ?
C16 N5 C15 119.7(3) . . ?
C16 N5 C19 119.7(3) . . ?
C15 N5 C19 120.6(3) . . ?
N1 C1 C2 124.3(3) . . ?
N1 C1 C12 118.0(3) . . ?
C2 C1 C12 117.7(3) . . ?
C3 C2 C1 118.0(3) . . ?
C2 C3 C4 119.5(3) . . ?
C3 C4 C5 118.4(3) . . ?
N1 C5 C4 123.6(3) . . ?
N1 C5 C6 118.4(3) . . ?
C4 C5 C6 118.0(3) . . ?
O1 C6 N2 124.2(3) . . ?
O1 C6 C5 120.0(3) . . ?
N2 C6 C5 115.8(3) . . ?
N2 C7 C8 117.9(3) . . ?
N2 C7 C11 124.6(3) . . ?
C8 C7 C11 117.5(3) . . ?
C9 C8 C7 120.0(3) . . ?
N3 C9 C8 121.2(3) . . ?
N3 C10 C11 121.7(3) . . ?
C10 C11 C7 119.5(3) . . ?
O2 C12 N4 124.0(3) . . ?
O2 C12 C1 119.8(3) . . ?
N4 C12 C1 116.2(3) . . ?
N4 C13 C14 118.4(3) . . ?
N4 C13 C17 123.8(3) . . ?
C14 C13 C17 117.7(3) . . ?
C15 C14 C13 120.2(3) . . ?
N5 C15 C14 121.0(3) . . ?
N5 C16 C17 121.9(3) . . ?
C16 C17 C13 119.3(3) . . ?
F2 C20 F3 107.3(3) . . ?
F2 C20 F1 107.8(3) . . ?
F3 C20 F1 106.5(3) . . ?
F2 C20 S1 111.8(3) . . ?
F3 C20 S1 111.9(2) . . ?
F1 C20 S1 111.4(2) . . ?
O5 S1 O4 115.45(16) . . ?
O5 S1 O3 115.19(17) . . ?
O4 S1 O3 113.79(16) . . ?
O5 S1 C20 104.22(17) . . ?
O4 S1 C20 102.82(16) . . ?
O3 S1 C20 103.10(16) . . ?
C31 N31 C31 116.9(4) 2_755 . ?
C34 N32 C35 126.5(3) . . ?
C38 N33 C37 120.0(3) . . ?
C38 N33 C40 119.1(3) . . ?
C37 N33 C40 121.0(3) . . ?
N31 C31 C32 123.7(3) . . ?
N31 C31 C34 118.0(3) . . ?
C32 C31 C34 118.3(3) . . ?
C33 C32 C31 118.1(4) . . ?
C32 C33 C32 119.4(5) 2_755 . ?
O31 C34 N32 124.2(3) . . ?
O31 C34 C31 120.9(3) . . ?
N32 C34 C31 114.9(3) . . ?
N32 C35 C39 123.9(3) . . ?
N32 C35 C36 118.4(3) . . ?
C39 C35 C36 117.7(3) . . ?
C37 C36 C35 119.4(3) . . ?
N33 C37 C36 121.1(3) . . ?
N33 C38 C39 121.9(3) . . ?
C38 C39 C35 119.9(3) . . ?
F33 C41 F32 108.3(3) . . ?
F33 C41 F31 107.0(4) . . ?
F32 C41 F31 107.0(3) . . ?
F33 C41 S31 111.9(3) . . ?
F32 C41 S31 111.2(3) . . ?
F31 C41 S31 111.3(3) . . ?
O34 S31 O35 114.77(16) . . ?
O34 S31 O33 114.58(17) . . ?
O35 S31 O33 114.69(16) . . ?
O34 S31 C41 103.07(19) . . ?
O35 S31 C41 103.60(17) . . ?
O33 S31 C41 104.00(19) . . ?
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
N1 C1 1.339(4) . ?
N1 C5 1.345(4) . ?
N2 C6 1.372(4) . ?
N2 C7 1.387(4) . ?
N3 C10 1.341(4) . ?
N3 C9 1.351(4) . ?
N3 C18 1.487(4) . ?
N4 C12 1.370(4) . ?
N4 C13 1.388(4) . ?
N5 C16 1.344(4) . ?
N5 C15 1.348(4) . ?
N5 C19 1.475(4) . ?
O1 C6 1.209(4) . ?
O2 C12 1.215(4) . ?
C1 C2 1.389(5) . ?
C1 C12 1.509(5) . ?
C2 C3 1.374(5) . ?
C3 C4 1.378(5) . ?
C4 C5 1.389(5) . ?
C5 C6 1.505(5) . ?
C7 C8 1.402(5) . ?
C7 C11 1.403(5) . ?
C8 C9 1.366(5) . ?
C10 C11 1.370(5) . ?
C13 C14 1.395(5) . ?
C13 C17 1.401(5) . ?
C14 C15 1.364(5) . ?
C16 C17 1.363(5) . ?
C20 F2 1.331(4) . ?
C20 F3 1.333(4) . ?
C20 F1 1.334(4) . ?
C20 S1 1.822(4) . ?
S1 O5 1.426(3) . ?
S1 O4 1.438(3) . ?
S1 O3 1.443(3) . ?
N31 C31 1.332(4) 2_755 ?
N31 C31 1.332(4) . ?
N32 C34 1.369(4) . ?
N32 C35 1.378(4) . ?
N33 C38 1.339(4) . ?
N33 C37 1.348(4) . ?
N33 C40 1.480(4) . ?
O31 C34 1.215(4) . ?
C31 C32 1.391(5) . ?
C31 C34 1.504(5) . ?
C32 C33 1.375(4) . ?
C33 C32 1.375(4) 2_755 ?
C35 C39 1.395(5) . ?
C35 C36 1.406(5) . ?
C36 C37 1.364(5) . ?
C38 C39 1.350(5) . ?
C41 F33 1.309(5) . ?
C41 F32 1.327(5) . ?
C41 F31 1.329(4) . ?
C41 S31 1.818(4) . ?
S31 O34 1.435(3) . ?
S31 O35 1.435(3) . ?
S31 O33 1.437(3) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.4(5) . . . . ?
C5 N1 C1 C12 179.3(3) . . . . ?
N1 C1 C2 C3 -0.2(5) . . . . ?
C12 C1 C2 C3 -179.9(3) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C1 N1 C5 C4 0.5(5) . . . . ?
C1 N1 C5 C6 -179.2(3) . . . . ?
C3 C4 C5 N1 0.1(5) . . . . ?
C3 C4 C5 C6 179.8(3) . . . . ?
C7 N2 C6 O1 -3.2(6) . . . . ?
C7 N2 C6 C5 178.4(3) . . . . ?
N1 C5 C6 O1 -177.0(3) . . . . ?
C4 C5 C6 O1 3.3(5) . . . . ?
N1 C5 C6 N2 1.5(5) . . . . ?
C4 C5 C6 N2 -178.2(3) . . . . ?
C6 N2 C7 C8 178.3(3) . . . . ?
C6 N2 C7 C11 -1.6(5) . . . . ?
N2 C7 C8 C9 176.6(3) . . . . ?
C11 C7 C8 C9 -3.5(5) . . . . ?
C10 N3 C9 C8 1.5(5) . . . . ?
C18 N3 C9 C8 -177.0(3) . . . . ?
C7 C8 C9 N3 1.0(5) . . . . ?
C9 N3 C10 C11 -1.3(5) . . . . ?
C18 N3 C10 C11 177.2(3) . . . . ?
N3 C10 C11 C7 -1.3(5) . . . . ?
N2 C7 C11 C10 -176.4(3) . . . . ?
C8 C7 C11 C10 3.6(5) . . . . ?
C13 N4 C12 O2 -4.0(6) . . . . ?
C13 N4 C12 C1 175.8(3) . . . . ?
N1 C1 C12 O2 -179.2(3) . . . . ?
C2 C1 C12 O2 0.6(5) . . . . ?
N1 C1 C12 N4 1.0(5) . . . . ?
C2 C1 C12 N4 -179.2(3) . . . . ?
C12 N4 C13 C14 -168.7(3) . . . . ?
C12 N4 C13 C17 9.6(5) . . . . ?
N4 C13 C14 C15 174.4(3) . . . . ?
C17 C13 C14 C15 -4.1(5) . . . . ?
C16 N5 C15 C14 1.8(5) . . . . ?
C19 N5 C15 C14 -179.0(3) . . . . ?
C13 C14 C15 N5 2.0(5) . . . . ?
C15 N5 C16 C17 -3.4(5) . . . . ?
C19 N5 C16 C17 177.4(3) . . . . ?
N5 C16 C17 C13 1.2(5) . . . . ?
N4 C13 C17 C16 -175.9(3) . . . . ?
C14 C13 C17 C16 2.5(5) . . . . ?
F2 C20 S1 O5 -58.0(3) . . . . ?
F3 C20 S1 O5 62.4(3) . . . . ?
F1 C20 S1 O5 -178.6(2) . . . . ?
F2 C20 S1 O4 -178.8(2) . . . . ?
F3 C20 S1 O4 -58.4(3) . . . . ?
F1 C20 S1 O4 60.6(3) . . . . ?
F2 C20 S1 O3 62.7(3) . . . . ?
F3 C20 S1 O3 -176.9(2) . . . . ?
F1 C20 S1 O3 -58.0(3) . . . . ?
C31 N31 C31 C32 -0.9(3) 2_755 . . . ?
C31 N31 C31 C34 177.6(4) 2_755 . . . ?
N31 C31 C32 C33 1.7(5) . . . . ?
C34 C31 C32 C33 -176.8(3) . . . . ?
C31 C32 C33 C32 -0.8(2) . . . 2_755 ?
C35 N32 C34 O31 2.8(6) . . . . ?
C35 N32 C34 C31 -174.7(3) . . . . ?
N31 C31 C34 O31 -176.2(3) . . . . ?
C32 C31 C34 O31 2.3(5) . . . . ?
N31 C31 C34 N32 1.3(4) . . . . ?
C32 C31 C34 N32 179.9(3) . . . . ?
C34 N32 C35 C39 -3.2(6) . . . . ?
C34 N32 C35 C36 176.0(3) . . . . ?
N32 C35 C36 C37 -179.0(3) . . . . ?
C39 C35 C36 C37 0.3(5) . . . . ?
C38 N33 C37 C36 0.1(5) . . . . ?
C40 N33 C37 C36 178.6(3) . . . . ?
C35 C36 C37 N33 0.4(5) . . . . ?
C37 N33 C38 C39 -1.3(5) . . . . ?
C40 N33 C38 C39 -179.8(3) . . . . ?
N33 C38 C39 C35 2.0(6) . . . . ?
N32 C35 C39 C38 177.8(3) . . . . ?
C36 C35 C39 C38 -1.4(5) . . . . ?
F33 C41 S31 O34 62.8(3) . . . . ?
F32 C41 S31 O34 -176.0(3) . . . . ?
F31 C41 S31 O34 -56.9(4) . . . . ?
F33 C41 S31 O35 -57.2(3) . . . . ?
F32 C41 S31 O35 64.1(3) . . . . ?
F31 C41 S31 O35 -176.8(3) . . . . ?
F33 C41 S31 O33 -177.4(3) . . . . ?
F32 C41 S31 O33 -56.1(3) . . . . ?
F31 C41 S31 O33 63.0(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139091448
