#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/58/7015868.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_7015868
loop_
_publ_author_name
'Ahamed, B. Nisar'
'Ghosh, Pradyut'
_publ_section_title
;
 Selective colorimetric and fluorometric sensing of Cu(ii) by
 iminocoumarin derivative in aqueous buffer.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6411
_journal_page_last               6419
_journal_paper_doi               10.1039/c1dt10177c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C28 H30 N4 O2 S'
_chemical_formula_weight         486.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.426(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.540(2)
_cell_length_b                   12.871(3)
_cell_length_c                   23.664(6)
_cell_measurement_reflns_used    2514
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.14
_cell_measurement_theta_min      2.39
_cell_volume                     2494.9(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Platon
_computing_publication_material  'Mercury 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega scan'
_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  0.1066
_diffrn_reflns_av_sigmaI/netI    0.1067
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18315
_diffrn_reflns_theta_full        22.89
_diffrn_reflns_theta_max         22.89
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.9650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0754
_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)+(0.1309P)²+1.2004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2355
_reflns_number_gt                2404
_reflns_number_total             3415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10177c.txt
_cod_data_source_block           Compound-L
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7015868
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N1 N -0.2505(7) 0.0243(5) 0.4257(3) 0.1055(19) Uani 1 1 d . . .
C2 C -0.2227(10) -0.0824(6) 0.4421(4) 0.116(3) Uani 1 1 d . . .
H2 H -0.2700 -0.1113 0.4694 0.139 Uiso 1 1 calc R . .
C3 C -0.1291(10) -0.1400(6) 0.4184(4) 0.108(3) Uani 1 1 d . . .
H3 H -0.1156 -0.2098 0.4288 0.130 Uiso 1 1 calc R . .
C4 C -0.0518(9) -0.1029(6) 0.3795(4) 0.107(2) Uani 1 1 d . . .
H4 H 0.0150 -0.1444 0.3640 0.128 Uiso 1 1 calc R . .
C5 C -0.0794(8) 0.0012(5) 0.3647(3) 0.0847(18) Uani 1 1 d . . .
H5 H -0.0314 0.0304 0.3378 0.102 Uiso 1 1 calc R . .
C6 C -0.1777(7) 0.0632(4) 0.3893(2) 0.0681(16) Uani 1 1 d . . .
C7 C -0.1966(6) 0.1772(3) 0.3763(2) 0.0558(13) Uani 1 1 d . . .
H7A H -0.3070 0.1980 0.3746 0.067 Uiso 1 1 calc R . .
H7B H -0.1809 0.1902 0.3379 0.067 Uiso 1 1 calc R . .
C8 C -0.0766(6) 0.2436(3) 0.42203(19) 0.0485(12) Uani 1 1 d . . .
H8A H -0.1122 0.2482 0.4574 0.058 Uiso 1 1 calc R . .
H8B H 0.0304 0.2113 0.4324 0.058 Uiso 1 1 calc R . .
N9 N -0.0659(4) 0.3472(3) 0.39912(15) 0.0444(9) Uani 1 1 d . . .
C10 C 0.0381(5) 0.4115(3) 0.42896(18) 0.0407(10) Uani 1 1 d . . .
O11 O 0.1332(4) 0.3843(2) 0.48482(12) 0.0466(8) Uani 1 1 d . . .
C12 C 0.2491(5) 0.4512(3) 0.51962(19) 0.0407(10) Uani 1 1 d . . .
C13 C 0.3342(5) 0.4153(3) 0.57365(19) 0.0448(11) Uani 1 1 d . . .
H13 H 0.3130 0.3492 0.5856 0.054 Uiso 1 1 calc R . .
C14 C 0.4553(5) 0.4785(3) 0.61187(19) 0.0456(11) Uani 1 1 d . . .
N15 N 0.5427(4) 0.4451(3) 0.66612(16) 0.0495(10) Uani 1 1 d . . .
C16 C 0.5081(6) 0.3460(4) 0.6912(2) 0.0554(13) Uani 1 1 d . . .
H16A H 0.3918 0.3321 0.6775 0.066 Uiso 1 1 calc R . .
H16B H 0.5384 0.3516 0.7338 0.066 Uiso 1 1 calc R . .
C17 C 0.5994(7) 0.2568(4) 0.6741(3) 0.0779(17) Uani 1 1 d . . .
H17A H 0.5690 0.2505 0.6320 0.117 Uiso 1 1 calc R . .
H17B H 0.5728 0.1936 0.6910 0.117 Uiso 1 1 calc R . .
H17C H 0.7147 0.2693 0.6886 0.117 Uiso 1 1 calc R . .
C18 C 0.6742(6) 0.5078(4) 0.7048(2) 0.0540(12) Uani 1 1 d . . .
H18A H 0.7314 0.5448 0.6809 0.065 Uiso 1 1 calc R . .
H18B H 0.7518 0.4621 0.7311 0.065 Uiso 1 1 calc R . .
C19 C 0.6094(6) 0.5858(4) 0.7410(2) 0.0611(14) Uani 1 1 d . . .
H19A H 0.5348 0.6324 0.7151 0.092 Uiso 1 1 calc R . .
H19B H 0.6987 0.6246 0.7658 0.092 Uiso 1 1 calc R . .
H19C H 0.5538 0.5495 0.7651 0.092 Uiso 1 1 calc R . .
C20 C 0.4811(5) 0.5776(3) 0.5907(2) 0.0487(11) Uani 1 1 d . . .
H20 H 0.5592 0.6212 0.6145 0.058 Uiso 1 1 calc R . .
C21 C 0.3933(5) 0.6119(3) 0.5352(2) 0.0481(11) Uani 1 1 d . . .
H21 H 0.4140 0.6775 0.5225 0.058 Uiso 1 1 calc R . .
C22 C 0.2742(5) 0.5491(3) 0.49814(19) 0.0422(11) Uani 1 1 d . . .
C23 C 0.1791(5) 0.5775(3) 0.44051(19) 0.0438(11) Uani 1 1 d . . .
H23 H 0.1964 0.6420 0.4256 0.053 Uiso 1 1 calc R . .
C24 C 0.0644(5) 0.5136(3) 0.40679(18) 0.0408(10) Uani 1 1 d . . .
C25 C -0.0262(5) 0.5443(3) 0.34621(18) 0.0395(10) Uani 1 1 d . . .
S26 S -0.16830(14) 0.46251(8) 0.29807(5) 0.0462(4) Uani 1 1 d . . .
C27 C -0.1953(5) 0.5569(3) 0.24346(19) 0.0451(11) Uani 1 1 d . . .
C28 C -0.2945(6) 0.5565(4) 0.1859(2) 0.0563(13) Uani 1 1 d . . .
H28 H -0.3633 0.5007 0.1715 0.068 Uiso 1 1 calc R . .
C29 C -0.2892(6) 0.6409(4) 0.1503(2) 0.0590(13) Uani 1 1 d . . .
H29 H -0.3551 0.6415 0.1115 0.071 Uiso 1 1 calc R . .
C30 C -0.1866(6) 0.7250(4) 0.1715(2) 0.0540(13) Uani 1 1 d . . .
H30 H -0.1838 0.7806 0.1467 0.065 Uiso 1 1 calc R . .
C31 C -0.0896(6) 0.7266(4) 0.2287(2) 0.0536(12) Uani 1 1 d . . .
H31 H -0.0220 0.7831 0.2427 0.064 Uiso 1 1 calc R . .
C32 C -0.0934(5) 0.6427(3) 0.26574(19) 0.0443(11) Uani 1 1 d . . .
N33 N -0.0019(4) 0.6344(3) 0.32400(16) 0.0444(9) Uani 1 1 d . . .
O34 O 0.5682(8) 0.3718(5) -0.0128(3) 0.139(2) Uani 1 1 d . . .
H34 H 0.6161 0.3962 -0.0353 0.208 Uiso 1 1 calc R . .
C35 C 0.6564(12) 0.3923(9) 0.0449(3) 0.167(4) Uani 1 1 d . . .
H35A H 0.6596 0.4660 0.0515 0.250 Uiso 1 1 calc R . .
H35B H 0.7657 0.3665 0.0518 0.250 Uiso 1 1 calc R . .
H35C H 0.6052 0.3588 0.0712 0.250 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
C6 N1 C2 118.5(7) . . ?
C3 C2 N1 119.7(8) . . ?
C3 C2 H2 120.1 . . ?
N1 C2 H2 120.1 . . ?
C2 C3 C4 123.7(8) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C3 C4 C5 115.4(8) . . ?
C3 C4 H4 122.3 . . ?
C5 C4 H4 122.3 . . ?
C4 C5 C6 121.7(7) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
N1 C6 C5 120.8(6) . . ?
N1 C6 C7 118.0(6) . . ?
C5 C6 C7 121.1(5) . . ?
C6 C7 C8 113.0(4) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N9 C8 C7 110.5(3) . . ?
N9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 N9 C8 119.9(4) . . ?
N9 C10 O11 119.6(4) . . ?
N9 C10 C24 122.8(4) . . ?
O11 C10 C24 117.6(4) . . ?
C10 O11 C12 122.3(3) . . ?
C13 C12 O11 116.6(4) . . ?
C13 C12 C22 123.5(4) . . ?
O11 C12 C22 119.9(4) . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
N15 C14 C20 121.5(4) . . ?
N15 C14 C13 121.8(4) . . ?
C20 C14 C13 116.8(4) . . ?
C14 N15 C16 122.4(4) . . ?
C14 N15 C18 122.1(4) . . ?
C16 N15 C18 115.5(4) . . ?
N15 C16 C17 112.1(4) . . ?
N15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
N15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N15 C18 C19 112.1(4) . . ?
N15 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N15 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C14 121.8(4) . . ?
C21 C20 H20 119.1 . . ?
C14 C20 H20 119.1 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C12 116.9(4) . . ?
C21 C22 C23 124.7(4) . . ?
C12 C22 C23 118.4(4) . . ?
C24 C23 C22 122.0(4) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C10 119.7(4) . . ?
C23 C24 C25 120.1(4) . . ?
C10 C24 C25 120.0(4) . . ?
N33 C25 C24 121.7(4) . . ?
N33 C25 S26 115.3(3) . . ?
C24 C25 S26 123.0(3) . . ?
C27 S26 C25 89.2(2) . . ?
C28 C27 C32 120.7(4) . . ?
C28 C27 S26 130.1(4) . . ?
C32 C27 S26 109.3(3) . . ?
C29 C28 C27 118.7(5) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 121.1(5) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 120.6(4) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.5(5) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
N33 C32 C31 125.3(4) . . ?
N33 C32 C27 115.2(4) . . ?
C31 C32 C27 119.4(4) . . ?
C25 N33 C32 111.0(4) . . ?
C35 O34 H34 109.5 . . ?
O34 C35 H35A 109.5 . . ?
O34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
N1 C6 1.297(7) . ?
N1 C2 1.428(9) . ?
C2 C3 1.327(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.499(7) . ?
C7 C8 1.525(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N9 1.452(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N9 C10 1.272(5) . ?
C10 O11 1.386(5) . ?
C10 C24 1.455(6) . ?
O11 C12 1.392(5) . ?
C12 C13 1.360(6) . ?
C12 C22 1.398(6) . ?
C13 C14 1.421(6) . ?
C13 H13 0.9300 . ?
C14 N15 1.359(6) . ?
C14 C20 1.411(6) . ?
N15 C16 1.472(6) . ?
N15 C18 1.472(6) . ?
C16 C17 1.506(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.523(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.387(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.397(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.423(6) . ?
C23 C24 1.354(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.478(6) . ?
C25 N33 1.314(5) . ?
C25 S26 1.760(4) . ?
S26 C27 1.740(4) . ?
C27 C28 1.386(6) . ?
C27 C32 1.413(6) . ?
C28 C29 1.383(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.394(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.374(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.396(6) . ?
C31 H31 0.9300 . ?
C32 N33 1.383(5) . ?
O34 C35 1.385(9) . ?
O34 H34 0.8200 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O34 H34 N1 0.82 1.95 2.754(9) 167.2 4_665
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
C6 N1 C2 C3 -2.7(11) . . . . ?
N1 C2 C3 C4 2.0(13) . . . . ?
C2 C3 C4 C5 -1.3(11) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C2 N1 C6 C5 2.7(9) . . . . ?
C2 N1 C6 C7 -174.9(5) . . . . ?
C4 C5 C6 N1 -2.1(9) . . . . ?
C4 C5 C6 C7 175.5(5) . . . . ?
N1 C6 C7 C8 83.9(6) . . . . ?
C5 C6 C7 C8 -93.7(6) . . . . ?
C6 C7 C8 N9 163.0(4) . . . . ?
C7 C8 N9 C10 -174.2(4) . . . . ?
C8 N9 C10 O11 -4.2(6) . . . . ?
C8 N9 C10 C24 175.0(4) . . . . ?
N9 C10 O11 C12 180.0(4) . . . . ?
C24 C10 O11 C12 0.7(5) . . . . ?
C10 O11 C12 C13 179.9(3) . . . . ?
C10 O11 C12 C22 -0.8(6) . . . . ?
O11 C12 C13 C14 179.8(4) . . . . ?
C22 C12 C13 C14 0.5(6) . . . . ?
C12 C13 C14 N15 -179.9(4) . . . . ?
C12 C13 C14 C20 -0.2(6) . . . . ?
C20 C14 N15 C16 174.6(4) . . . . ?
C13 C14 N15 C16 -5.8(6) . . . . ?
C20 C14 N15 C18 -2.9(6) . . . . ?
C13 C14 N15 C18 176.7(4) . . . . ?
C14 N15 C16 C17 88.2(5) . . . . ?
C18 N15 C16 C17 -94.2(5) . . . . ?
C14 N15 C18 C19 85.2(5) . . . . ?
C16 N15 C18 C19 -92.5(5) . . . . ?
N15 C14 C20 C21 179.5(4) . . . . ?
C13 C14 C20 C21 -0.2(6) . . . . ?
C14 C20 C21 C22 0.5(7) . . . . ?
C20 C21 C22 C12 -0.3(6) . . . . ?
C20 C21 C22 C23 -179.6(4) . . . . ?
C13 C12 C22 C21 -0.2(6) . . . . ?
O11 C12 C22 C21 -179.5(3) . . . . ?
C13 C12 C22 C23 179.2(4) . . . . ?
O11 C12 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C24 -179.5(4) . . . . ?
C12 C22 C23 C24 1.2(6) . . . . ?
C22 C23 C24 C10 -1.3(6) . . . . ?
C22 C23 C24 C25 -177.2(4) . . . . ?
N9 C10 C24 C23 -178.9(4) . . . . ?
O11 C10 C24 C23 0.3(6) . . . . ?
N9 C10 C24 C25 -2.9(6) . . . . ?
O11 C10 C24 C25 176.3(3) . . . . ?
C23 C24 C25 N33 -1.8(6) . . . . ?
C10 C24 C25 N33 -177.7(4) . . . . ?
C23 C24 C25 S26 176.1(3) . . . . ?
C10 C24 C25 S26 0.2(5) . . . . ?
N33 C25 S26 C27 0.6(3) . . . . ?
C24 C25 S26 C27 -177.4(3) . . . . ?
C25 S26 C27 C28 179.6(4) . . . . ?
C25 S26 C27 C32 0.6(3) . . . . ?
C32 C27 C28 C29 1.4(7) . . . . ?
S26 C27 C28 C29 -177.6(4) . . . . ?
C27 C28 C29 C30 -0.1(7) . . . . ?
C28 C29 C30 C31 -0.8(7) . . . . ?
C29 C30 C31 C32 0.4(7) . . . . ?
C30 C31 C32 N33 179.8(4) . . . . ?
C30 C31 C32 C27 0.8(6) . . . . ?
C28 C27 C32 N33 179.2(4) . . . . ?
S26 C27 C32 N33 -1.6(4) . . . . ?
C28 C27 C32 C31 -1.7(6) . . . . ?
S26 C27 C32 C31 177.4(3) . . . . ?
C24 C25 N33 C32 176.4(3) . . . . ?
S26 C25 N33 C32 -1.6(4) . . . . ?
C31 C32 N33 C25 -176.9(4) . . . . ?
C27 C32 N33 C25 2.1(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652823
2 PubChem 168347667
