#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/03/7100350.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_7100350
loop_
_publ_author_name
'Banerjee, Sangeeta Ray'
'Schaffer, Paul'
'Babich, John W.'
'Valliant, John F.'
'Zubieta, Jon'
_publ_section_title
;
 Design and synthesis of site directed maleimide bifunctional chelators
 for technetium and rhenium.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3886
_journal_page_last               3897
_journal_paper_doi               10.1039/b507096a
_journal_year                    2005
_chemical_formula_moiety         'C26 H22 N4 O2, C H Cl3'
_chemical_formula_sum            'C27 H23 Cl3 N4 O2'
_chemical_formula_weight         541.84
_chemical_name_common            'Ligand Hydrochloride'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.983(2)
_cell_angle_beta                 90.707(2)
_cell_angle_gamma                101.991(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2492(8)
_cell_length_b                   11.1750(10)
_cell_length_c                   13.0963(11)
_cell_measurement_reflns_used    8452
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      1.91
_cell_volume                     1293.06(19)
_computing_cell_refinement       'Bruker SMART'
_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      96(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'APEX CCD area dectector'
_diffrn_measurement_method       'Phi & omega Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16987
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         1.91
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.8862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELX-97 (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.025
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         8452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0493
_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)+(0.0553P)²+0.8592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                7216
_reflns_number_total             8452
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b507096a.txt
_cod_data_source_block           '[Re(CO)3L3]Br'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7100350
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_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 0.83557(4) 0.29650(3) 0.22181(3) 0.02681(9) Uani 1 1 d . . .
Cl3 Cl 0.71287(5) 0.06102(4) 0.28026(3) 0.03281(10) Uani 1 1 d . . .
Cl2 Cl 0.54306(6) 0.15938(6) 0.14405(7) 0.0716(2) Uani 1 1 d . . .
O1 O -0.08990(14) 0.87847(11) 0.35890(9) 0.0280(2) Uani 1 1 d . . .
O2 O 0.07381(14) 0.52329(10) 0.36855(9) 0.0269(2) Uani 1 1 d . . .
N1 N 0.16074(13) 0.78312(11) 0.16661(9) 0.0167(2) Uani 1 1 d . . .
N3 N 0.19614(13) 1.02201(11) 0.02672(9) 0.0170(2) Uani 1 1 d . . .
N2 N 0.46055(13) 0.68365(11) 0.24728(9) 0.0184(2) Uani 1 1 d . . .
N4 N -0.01614(13) 0.68958(11) 0.33409(9) 0.0179(2) Uani 1 1 d . . .
C1 C 0.39061(15) 0.77654(13) 0.25758(11) 0.0181(2) Uani 1 1 d . . .
C2 C 0.37669(17) 0.85487(14) 0.35572(12) 0.0228(3) Uani 1 1 d . . .
H2 H 0.3235 0.9197 0.3599 0.027 Uiso 1 1 calc R . .
C3 C 0.44042(17) 0.83592(15) 0.44371(12) 0.0246(3) Uani 1 1 d . . .
H3 H 0.4323 0.8878 0.5098 0.030 Uiso 1 1 calc R . .
C4 C 0.51883(16) 0.73843(14) 0.43613(11) 0.0214(3) Uani 1 1 d . . .
C5 C 0.59008(18) 0.71267(16) 0.52314(13) 0.0278(3) Uani 1 1 d . . .
H5 H 0.5875 0.7630 0.5909 0.033 Uiso 1 1 calc R . .
C6 C 0.66252(18) 0.61594(17) 0.51029(14) 0.0301(3) Uani 1 1 d . . .
H6 H 0.7108 0.6000 0.5689 0.036 Uiso 1 1 calc R . .
C7 C 0.66562(17) 0.54011(16) 0.41058(14) 0.0282(3) Uani 1 1 d . . .
H7 H 0.7150 0.4724 0.4026 0.034 Uiso 1 1 calc R . .
C8 C 0.59826(16) 0.56263(15) 0.32469(12) 0.0238(3) Uani 1 1 d . . .
H8 H 0.6011 0.5105 0.2578 0.029 Uiso 1 1 calc R . .
C9 C 0.52457(15) 0.66325(13) 0.33547(11) 0.0191(2) Uani 1 1 d . . .
C10 C 0.32158(15) 0.79787(13) 0.15986(11) 0.0194(2) Uani 1 1 d . . .
H10A H 0.3653 0.8833 0.1504 0.023 Uiso 1 1 calc R . .
H10B H 0.3429 0.7371 0.0984 0.023 Uiso 1 1 calc R . .
C11 C 0.09655(16) 0.83166(13) 0.08513(11) 0.0201(3) Uani 1 1 d . . .
H11A H -0.0127 0.8049 0.0825 0.024 Uiso 1 1 calc R . .
H11B H 0.1306 0.7954 0.0165 0.024 Uiso 1 1 calc R . .
C12 C 0.13885(15) 0.97234(13) 0.10402(11) 0.0176(2) Uani 1 1 d . . .
C13 C 0.11274(17) 1.04468(14) 0.20183(12) 0.0225(3) Uani 1 1 d . . .
H13 H 0.0710 1.0048 0.2553 0.027 Uiso 1 1 calc R . .
C14 C 0.14827(17) 1.17217(14) 0.21825(11) 0.0226(3) Uani 1 1 d . . .
H14 H 0.1313 1.2220 0.2833 0.027 Uiso 1 1 calc R . .
C15 C 0.21077(15) 1.22978(13) 0.13758(11) 0.0186(2) Uani 1 1 d . . .
C16 C 0.25379(18) 1.36126(14) 0.14881(12) 0.0231(3) Uani 1 1 d . . .
H16 H 0.2384 1.4152 0.2122 0.028 Uiso 1 1 calc R . .
C17 C 0.31745(17) 1.41118(13) 0.06876(12) 0.0230(3) Uani 1 1 d . . .
H17 H 0.3464 1.4995 0.0771 0.028 Uiso 1 1 calc R . .
C18 C 0.34031(15) 1.33228(13) -0.02590(11) 0.0201(3) Uani 1 1 d . . .
H18 H 0.3845 1.3678 -0.0809 0.024 Uiso 1 1 calc R . .
C19 C 0.29914(15) 1.20443(13) -0.03905(11) 0.0182(2) Uani 1 1 d . . .
H19 H 0.3150 1.1520 -0.1031 0.022 Uiso 1 1 calc R . .
C20 C 0.23314(14) 1.15038(12) 0.04228(10) 0.0160(2) Uani 1 1 d . . .
C21 C 0.08716(16) 0.65240(12) 0.16133(11) 0.0188(2) Uani 1 1 d . . .
H21A H 0.1561 0.6092 0.1902 0.023 Uiso 1 1 calc R . .
H21B H 0.0608 0.6096 0.0874 0.023 Uiso 1 1 calc R . .
C22 C -0.05243(15) 0.64366(13) 0.22257(11) 0.0189(2) Uani 1 1 d . . .
H22A H -0.1172 0.6936 0.1982 0.023 Uiso 1 1 calc R . .
H22B H -0.1074 0.5554 0.2094 0.023 Uiso 1 1 calc R . .
C23 C -0.03571(16) 0.80335(13) 0.39218(11) 0.0203(3) Uani 1 1 d . . .
C24 C 0.02198(18) 0.81263(14) 0.50112(12) 0.0239(3) Uani 1 1 d . . .
H24 H 0.0249 0.8811 0.5585 0.029 Uiso 1 1 calc R . .
C25 C 0.06864(18) 0.70853(15) 0.50397(11) 0.0241(3) Uani 1 1 d . . .
H25 H 0.1098 0.6898 0.5641 0.029 Uiso 1 1 calc R . .
C26 C 0.04571(16) 0.62582(13) 0.39723(11) 0.0199(3) Uani 1 1 d . . .
C27 C 0.71945(16) 0.14624(14) 0.18105(11) 0.0213(3) Uani 1 1 d . . .
H27 H 0.7616 0.1001 0.1188 0.026 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'
Cl Cl 0.1484 0.1585 '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
C11 N1 C21 110.28(11) . . ?
C11 N1 C10 111.31(11) . . ?
C21 N1 C10 111.73(11) . . ?
C12 N3 C20 118.14(12) . . ?
C1 N2 C9 118.25(12) . . ?
C26 N4 C23 110.31(12) . . ?
C26 N4 C22 124.35(12) . . ?
C23 N4 C22 125.34(12) . . ?
N2 C1 C2 122.99(13) . . ?
N2 C1 C10 117.51(12) . . ?
C2 C1 C10 119.49(12) . . ?
C3 C2 C1 119.27(13) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.67(14) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C9 C4 C3 117.26(13) . . ?
C9 C4 C5 119.10(14) . . ?
C3 C4 C5 123.64(14) . . ?
C6 C5 C4 120.54(15) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.19(15) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 120.79(15) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.20(15) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
N2 C9 C8 118.32(13) . . ?
N2 C9 C4 122.53(13) . . ?
C8 C9 C4 119.16(13) . . ?
N1 C10 C1 110.58(11) . . ?
N1 C10 H10A 109.5 . . ?
C1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N1 C11 C12 112.23(11) . . ?
N1 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N1 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N3 C12 C13 123.29(13) . . ?
N3 C12 C11 117.50(12) . . ?
C13 C12 C11 119.19(12) . . ?
C14 C13 C12 119.23(13) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.49(13) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 123.17(13) . . ?
C16 C15 C20 119.25(12) . . ?
C14 C15 C20 117.56(13) . . ?
C17 C16 C15 120.36(13) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.43(13) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.43(13) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.32(13) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
N3 C20 C19 118.50(12) . . ?
N3 C20 C15 122.28(12) . . ?
C19 C20 C15 119.20(12) . . ?
N1 C21 C22 111.20(11) . . ?
N1 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
N1 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N4 C22 C21 111.05(11) . . ?
N4 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
N4 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
O1 C23 N4 125.52(14) . . ?
O1 C23 C24 127.96(14) . . ?
N4 C23 C24 106.52(12) . . ?
C25 C24 C23 108.16(13) . . ?
C25 C24 H24 125.9 . . ?
C23 C24 H24 125.9 . . ?
C24 C25 C26 108.82(13) . . ?
C24 C25 H25 125.6 . . ?
C26 C25 H25 125.6 . . ?
O2 C26 N4 125.29(13) . . ?
O2 C26 C25 128.53(13) . . ?
N4 C26 C25 106.18(12) . . ?
Cl2 C27 Cl3 111.09(9) . . ?
Cl2 C27 Cl1 110.13(8) . . ?
Cl3 C27 Cl1 110.77(8) . . ?
Cl2 C27 H27 108.3 . . ?
Cl3 C27 H27 108.3 . . ?
Cl1 C27 H27 108.3 . . ?
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
Cl1 C27 1.7670(15) . ?
Cl3 C27 1.7580(15) . ?
Cl2 C27 1.7400(15) . ?
O1 C23 1.2112(18) . ?
O2 C26 1.2120(18) . ?
N1 C11 1.4642(17) . ?
N1 C21 1.4648(17) . ?
N1 C10 1.4682(18) . ?
N3 C12 1.3184(17) . ?
N3 C20 1.3746(17) . ?
N2 C1 1.3180(17) . ?
N2 C9 1.3730(18) . ?
N4 C26 1.3860(17) . ?
N4 C23 1.3876(18) . ?
N4 C22 1.4540(18) . ?
C1 C2 1.421(2) . ?
C1 C10 1.5074(19) . ?
C2 C3 1.363(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(2) . ?
C3 H3 0.9500 . ?
C4 C9 1.417(2) . ?
C4 C5 1.418(2) . ?
C5 C6 1.369(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(2) . ?
C8 H8 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.5055(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.418(2) . ?
C13 C14 1.364(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.4169(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.416(2) . ?
C15 C20 1.4179(19) . ?
C16 C17 1.370(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.410(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.3734(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.4149(18) . ?
C19 H19 0.9500 . ?
C21 C22 1.525(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.493(2) . ?
C24 C25 1.329(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.493(2) . ?
C25 H25 0.9500 . ?
C27 H27 1.0000 . ?
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
C9 N2 C1 C2 -1.0(2) . . . . ?
C9 N2 C1 C10 179.74(11) . . . . ?
N2 C1 C2 C3 1.3(2) . . . . ?
C10 C1 C2 C3 -179.42(13) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C2 C3 C4 C9 -1.0(2) . . . . ?
C2 C3 C4 C5 179.25(14) . . . . ?
C9 C4 C5 C6 -0.5(2) . . . . ?
C3 C4 C5 C6 179.24(15) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C5 C6 C7 C8 0.9(2) . . . . ?
C6 C7 C8 C9 0.1(2) . . . . ?
C1 N2 C9 C8 179.29(13) . . . . ?
C1 N2 C9 C4 -0.4(2) . . . . ?
C7 C8 C9 N2 179.03(13) . . . . ?
C7 C8 C9 C4 -1.3(2) . . . . ?
C3 C4 C9 N2 1.4(2) . . . . ?
C5 C4 C9 N2 -178.87(13) . . . . ?
C3 C4 C9 C8 -178.28(13) . . . . ?
C5 C4 C9 C8 1.5(2) . . . . ?
C11 N1 C10 C1 166.61(11) . . . . ?
C21 N1 C10 C1 -69.62(14) . . . . ?
N2 C1 C10 N1 118.89(13) . . . . ?
C2 C1 C10 N1 -60.39(16) . . . . ?
C21 N1 C11 C12 165.03(11) . . . . ?
C10 N1 C11 C12 -70.37(15) . . . . ?
C20 N3 C12 C13 0.4(2) . . . . ?
C20 N3 C12 C11 179.00(11) . . . . ?
N1 C11 C12 N3 127.96(13) . . . . ?
N1 C11 C12 C13 -53.42(17) . . . . ?
N3 C12 C13 C14 -0.2(2) . . . . ?
C11 C12 C13 C14 -178.69(13) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
C13 C14 C15 C16 -178.60(14) . . . . ?
C13 C14 C15 C20 0.1(2) . . . . ?
C14 C15 C16 C17 178.18(15) . . . . ?
C20 C15 C16 C17 -0.5(2) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C12 N3 C20 C19 177.97(12) . . . . ?
C12 N3 C20 C15 -0.44(19) . . . . ?
C18 C19 C20 N3 -178.77(12) . . . . ?
C18 C19 C20 C15 -0.3(2) . . . . ?
C16 C15 C20 N3 178.95(13) . . . . ?
C14 C15 C20 N3 0.2(2) . . . . ?
C16 C15 C20 C19 0.6(2) . . . . ?
C14 C15 C20 C19 -178.24(13) . . . . ?
C11 N1 C21 C22 -85.66(14) . . . . ?
C10 N1 C21 C22 149.99(11) . . . . ?
C26 N4 C22 C21 -73.20(16) . . . . ?
C23 N4 C22 C21 105.67(15) . . . . ?
N1 C21 C22 N4 -67.19(14) . . . . ?
C26 N4 C23 O1 -178.56(14) . . . . ?
C22 N4 C23 O1 2.4(2) . . . . ?
C26 N4 C23 C24 1.21(15) . . . . ?
C22 N4 C23 C24 -177.79(12) . . . . ?
O1 C23 C24 C25 178.68(16) . . . . ?
N4 C23 C24 C25 -1.09(17) . . . . ?
C23 C24 C25 C26 0.55(17) . . . . ?
C23 N4 C26 O2 179.04(14) . . . . ?
C22 N4 C26 O2 -2.0(2) . . . . ?
C23 N4 C26 C25 -0.89(15) . . . . ?
C22 N4 C26 C25 178.12(12) . . . . ?
C24 C25 C26 O2 -179.75(16) . . . . ?
C24 C25 C26 N4 0.17(17) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21144870
