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#$Date: 2025-08-21 13:25:49 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/90/7009066.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_7009066
loop_
_publ_author_name
'Thuéry, Pierre'
'Nierlich, Martine'
'Vicens, Jacques'
'Takemura, Hiroyuki'
_publ_section_title
;
 Crystal structure of p-chloro-N-benzylhexahomotriazacalix[3]arene and
 of the complex of its zwitterionic form with neodymium(III) nitrate
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              279
_journal_paper_doi               10.1039/a908423a
_journal_year                    2000
_chemical_formula_sum            'C45 H42 Cl3 N3 O3'
_chemical_formula_weight         779.17
_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                 94.297(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9409(10)
_cell_length_b                   30.824(3)
_cell_length_c                   10.4671(4)
_cell_measurement_reflns_used    24486
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.83
_cell_volume                     3841.8(5)
_computing_cell_refinement       'HKL package (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius, 1997)'
_computing_data_reduction        'HKL package (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ 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  0.107
_diffrn_reflns_av_sigmaI/netI    0.137
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12342
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0670
_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)+(0.0719P)²+1.5679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                4269
_reflns_number_total             6409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908423a.txt
_cod_data_source_block           1
_cod_original_cell_volume        3842(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7009066
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
O1 O 0.0988(2) 0.06142(8) 0.9326(2) 0.0306(6) Uani 1 1 d . . .
H1O H 0.131(3) 0.0539(15) 0.996(4) 0.037 Uiso 1 1 d . . .
O2 O 0.1044(2) 0.15533(8) 0.9623(2) 0.0301(6) Uani 1 1 d . . .
H2O H 0.089(3) 0.1344(15) 0.897(4) 0.036 Uiso 1 1 d . . .
O3 O 0.1685(2) 0.09540(9) 1.1690(2) 0.0308(6) Uani 1 1 d . . .
H3O H 0.162(3) 0.1261(16) 1.167(3) 0.037 Uiso 1 1 d . . .
Cl1 Cl 0.19775(9) -0.07163(3) 0.55631(9) 0.0461(3) Uani 1 1 d . . .
Cl2 Cl 0.51772(8) 0.24408(3) 0.84015(10) 0.0451(3) Uani 1 1 d . . .
Cl3 Cl 0.46428(9) 0.06004(4) 1.63004(9) 0.0471(3) Uani 1 1 d . . .
N1 N 0.0826(2) 0.12203(10) 0.7281(3) 0.0284(7) Uani 1 1 d . . .
N2 N 0.1884(2) 0.17979(10) 1.2252(3) 0.0286(7) Uani 1 1 d . . .
N3 N 0.2299(2) 0.00780(10) 1.1054(2) 0.0272(6) Uani 1 1 d . . .
C1 C 0.1210(3) 0.02992(11) 0.8463(3) 0.0263(7) Uani 1 1 d . . .
C2 C 0.1041(3) 0.03982(12) 0.7159(3) 0.0272(8) Uani 1 1 d . . .
C3 C 0.1274(3) 0.00781(13) 0.6274(3) 0.0317(8) Uani 1 1 d . . .
H3 H 0.1178 0.0138 0.5401 0.038 Uiso 1 1 calc R . .
C4 C 0.1649(3) -0.03284(13) 0.6686(3) 0.0333(8) Uani 1 1 d . . .
C5 C 0.1774(3) -0.04262(12) 0.7975(3) 0.0335(8) Uani 1 1 d . . .
H5 H 0.2013 -0.0701 0.8240 0.040 Uiso 1 1 calc R . .
C6 C 0.1544(3) -0.01156(12) 0.8874(3) 0.0275(8) Uani 1 1 d . . .
C7 C 0.0502(3) 0.08127(12) 0.6628(3) 0.0326(8) Uani 1 1 d . . .
H7A H 0.0670 0.0839 0.5740 0.039 Uiso 1 1 calc R . .
H7B H -0.0306 0.0781 0.6637 0.039 Uiso 1 1 calc R . .
C8 C 0.0156(3) 0.15819(13) 0.6689(3) 0.0328(8) Uani 1 1 d . . .
H8A H 0.0282 0.1595 0.5785 0.039 Uiso 1 1 calc R . .
H8B H 0.0422 0.1852 0.7077 0.039 Uiso 1 1 calc R . .
C9 C -0.1083(3) 0.15434(12) 0.6825(3) 0.0305(8) Uani 1 1 d . . .
C10 C -0.1834(3) 0.16814(13) 0.5834(4) 0.0363(9) Uani 1 1 d . . .
H10 H -0.1564 0.1787 0.5084 0.044 Uiso 1 1 calc R . .
C11 C -0.2983(4) 0.16634(15) 0.5949(4) 0.0455(10) Uani 1 1 d . . .
H11 H -0.3477 0.1759 0.5279 0.055 Uiso 1 1 calc R . .
C12\ C -0.3393(4) 0.15063(15) 0.7040(4) 0.0463(10) Uani 1 1 d . . .
H12\ H -0.4164 0.1498 0.7115 0.056 Uiso 1 1 calc R . .
C13 C -0.2664(4) 0.13603(15) 0.8029(4) 0.0448(10) Uani 1 1 d . . .
H13 H -0.2943 0.1246 0.8763 0.054 Uiso 1 1 calc R . .
C14 C -0.1517(3) 0.13845(14) 0.7930(4) 0.0399(9) Uani 1 1 d . . .
H14 H -0.1030 0.1293 0.8612 0.048 Uiso 1 1 calc R . .
C15 C 0.2035(3) 0.13022(12) 0.7241(3) 0.0318(8) Uani 1 1 d . . .
H15A H 0.2186 0.1381 0.6373 0.038 Uiso 1 1 calc R . .
H15B H 0.2440 0.1036 0.7457 0.038 Uiso 1 1 calc R . .
C16 C 0.2480(3) 0.16594(12) 0.8146(3) 0.0300(8) Uani 1 1 d . . .
C17 C 0.1992(3) 0.17509(12) 0.9295(3) 0.0281(8) Uani 1 1 d . . .
C18 C 0.2472(3) 0.20624(11) 1.0158(3) 0.0284(8) Uani 1 1 d . . .
C19 C 0.3463(3) 0.22651(12) 0.9877(3) 0.0324(8) Uani 1 1 d . . .
H19 H 0.3808 0.2461 1.0456 0.039 Uiso 1 1 calc R . .
C20 C 0.3939(3) 0.21782(12) 0.8746(3) 0.0337(8) Uani 1 1 d . . .
C21 C 0.3443(3) 0.18803(12) 0.7872(3) 0.0312(8) Uani 1 1 d . . .
H21 H 0.3762 0.1830 0.7102 0.037 Uiso 1 1 calc R . .
C22 C 0.1907(3) 0.21680(12) 1.1360(3) 0.0303(8) Uani 1 1 d . . .
H22A H 0.2299 0.2408 1.1793 0.036 Uiso 1 1 calc R . .
H22B H 0.1143 0.2260 1.1126 0.036 Uiso 1 1 calc R . .
C23 C 0.1195(3) 0.18961(13) 1.3329(3) 0.0363(9) Uani 1 1 d . . .
H23A H 0.1498 0.2151 1.3776 0.044 Uiso 1 1 calc R . .
H23B H 0.1244 0.1655 1.3927 0.044 Uiso 1 1 calc R . .
C24 C -0.0024(3) 0.19763(12) 1.2905(3) 0.0343(9) Uani 1 1 d . . .
C25 C -0.0574(4) 0.23518(12) 1.3271(4) 0.0391(9) Uani 1 1 d . . .
H25 H -0.0178 0.2559 1.3768 0.047 Uiso 1 1 calc R . .
C26 C -0.1692(4) 0.24198(14) 1.2908(4) 0.0453(10) Uani 1 1 d . . .
H26 H -0.2047 0.2669 1.3175 0.054 Uiso 1 1 calc R . .
C27 C -0.2291(4) 0.21193(16) 1.2147(5) 0.0518(11) Uani 1 1 d . . .
H27 H -0.3042 0.2167 1.1885 0.062 Uiso 1 1 calc R . .
C28 C -0.1744(4) 0.17410(17) 1.1778(5) 0.0557(12) Uani 1 1 d . . .
H28 H -0.2136 0.1536 1.1269 0.067 Uiso 1 1 calc R . .
C29 C -0.0641(4) 0.16722(15) 1.2163(4) 0.0469(10) Uani 1 1 d . . .
H29 H -0.0295 0.1417 1.1926 0.056 Uiso 1 1 calc R . .
C30 C 0.3019(3) 0.16669(12) 1.2753(3) 0.0311(8) Uani 1 1 d . . .
H30A H 0.3302 0.1875 1.3394 0.037 Uiso 1 1 calc R . .
H30B H 0.3516 0.1671 1.2061 0.037 Uiso 1 1 calc R . .
C31 C 0.3036(3) 0.12215(12) 1.3340(3) 0.0293(8) Uani 1 1 d . . .
C32 C 0.2413(3) 0.08801(12) 1.2737(3) 0.0281(8) Uani 1 1 d . . .
C33 C 0.2550(3) 0.04522(12) 1.3150(3) 0.0292(8) Uani 1 1 d . . .
C34 C 0.3248(3) 0.03680(12) 1.4252(3) 0.0315(8) Uani 1 1 d . . .
H34 H 0.3332 0.0086 1.4560 0.038 Uiso 1 1 calc R . .
C35 C 0.3816(3) 0.07055(13) 1.4884(3) 0.0320(8) Uani 1 1 d . . .
C36 C 0.3730(3) 0.11259(13) 1.4435(3) 0.0330(8) Uani 1 1 d . . .
H36 H 0.4135 0.1346 1.4863 0.040 Uiso 1 1 calc R . .
C37 C 0.1973(3) 0.00889(12) 1.2391(3) 0.0304(8) Uani 1 1 d . . .
H37A H 0.2167 -0.0186 1.2803 0.036 Uiso 1 1 calc R . .
H37B H 0.1166 0.0126 1.2387 0.036 Uiso 1 1 calc R . .
C38 C 0.3512(3) -0.00082(13) 1.0974(3) 0.0311(8) Uani 1 1 d . . .
H38A H 0.3611 -0.0178 1.0210 0.037 Uiso 1 1 calc R . .
H38B H 0.3783 -0.0181 1.1709 0.037 Uiso 1 1 calc R . .
C39 C 0.4211(3) 0.03986(12) 1.0935(3) 0.0292(8) Uani 1 1 d . . .
C40 C 0.4057(3) 0.06754(15) 0.9898(4) 0.0425(10) Uani 1 1 d . . .
H40 H 0.3539 0.0604 0.9222 0.051 Uiso 1 1 calc R . .
C41 C 0.4659(3) 0.10537(16) 0.9855(5) 0.0531(12) Uani 1 1 d . . .
H41 H 0.4568 0.1231 0.9135 0.064 Uiso 1 1 calc R . .
C42 C 0.5397(3) 0.11735(15) 1.0870(5) 0.0510(11) Uani 1 1 d . . .
H42 H 0.5773 0.1437 1.0853 0.061 Uiso 1 1 calc R . .
C43 C 0.5574(3) 0.09027(15) 1.1903(4) 0.0441(10) Uani 1 1 d . . .
H43 H 0.6078 0.0980 1.2586 0.053 Uiso 1 1 calc R . .
C44 C 0.4999(3) 0.05123(14) 1.1927(3) 0.0358(9) Uani 1 1 d . . .
H44 H 0.5141 0.0324 1.2614 0.043 Uiso 1 1 calc R . .
C45 C 0.1595(3) -0.02287(12) 1.0289(3) 0.0300(8) Uani 1 1 d . . .
H45A H 0.0842 -0.0226 1.0578 0.036 Uiso 1 1 calc R . .
H45B H 0.1895 -0.0519 1.0415 0.036 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
C7 N1 C15 111.1(3) . . ?
C7 N1 C8 109.5(3) . . ?
C15 N1 C8 111.1(3) . . ?
C30 N2 C23 109.6(3) . . ?
C30 N2 C22 112.2(3) . . ?
C23 N2 C22 111.3(3) . . ?
C45 N3 C37 110.6(3) . . ?
C45 N3 C38 112.2(3) . . ?
C37 N3 C38 112.6(3) . . ?
O1 C1 C2 118.0(3) . . ?
O1 C1 C6 120.8(3) . . ?
C2 C1 C6 121.1(3) . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C7 116.9(3) . . ?
C1 C2 C7 124.5(3) . . ?
C4 C3 C2 120.5(3) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 Cl1 119.8(3) . . ?
C3 C4 Cl1 119.6(3) . . ?
C4 C5 C6 120.1(3) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C45 120.6(3) . . ?
C1 C6 C45 120.0(3) . . ?
N1 C7 C2 117.4(3) . . ?
N1 C8 C9 113.9(3) . . ?
C10 C9 C14 118.0(3) . . ?
C10 C9 C8 119.4(3) . . ?
C14 C9 C8 122.5(3) . . ?
C9 C10 C11 120.7(4) . . ?
C12\ C11 C10 120.4(4) . . ?
C11 C12\ C13 119.9(4) . . ?
C12\ C13 C14 120.0(4) . . ?
C13 C14 C9 120.9(4) . . ?
N1 C15 C16 113.9(3) . . ?
C21 C16 C17 118.9(3) . . ?
C21 C16 C15 118.9(3) . . ?
C17 C16 C15 122.0(3) . . ?
O2 C17 C16 122.4(3) . . ?
O2 C17 C18 116.9(3) . . ?
C16 C17 C18 120.7(3) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 C22 121.5(3) . . ?
C17 C18 C22 119.7(3) . . ?
C20 C19 C18 120.5(3) . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 Cl2 119.8(3) . . ?
C21 C20 Cl2 119.6(3) . . ?
C16 C21 C20 120.4(3) . . ?
N2 C22 C18 113.1(3) . . ?
N2 C23 C24 113.0(3) . . ?
C29 C24 C25 118.0(4) . . ?
C29 C24 C23 120.8(3) . . ?
C25 C24 C23 121.2(4) . . ?
C26 C25 C24 121.1(4) . . ?
C25 C26 C27 120.4(4) . . ?
C26 C27 C28 118.8(4) . . ?
C29 C28 C27 120.4(4) . . ?
C28 C29 C24 121.3(4) . . ?
N2 C30 C31 112.3(3) . . ?
C36 C31 C32 118.1(3) . . ?
C36 C31 C30 121.2(3) . . ?
C32 C31 C30 120.5(3) . . ?
O3 C32 C33 117.3(3) . . ?
O3 C32 C31 121.2(3) . . ?
C33 C32 C31 121.4(3) . . ?
C32 C33 C34 118.8(3) . . ?
C32 C33 C37 120.0(3) . . ?
C34 C33 C37 121.2(3) . . ?
C35 C34 C33 119.8(4) . . ?
C36 C35 C34 121.5(3) . . ?
C36 C35 Cl3 119.1(3) . . ?
C34 C35 Cl3 119.4(3) . . ?
C35 C36 C31 120.2(3) . . ?
N3 C37 C33 111.9(3) . . ?
N3 C38 C39 113.5(3) . . ?
C40 C39 C44 118.2(4) . . ?
C40 C39 C38 119.5(3) . . ?
C44 C39 C38 122.2(3) . . ?
C41 C40 C39 120.7(4) . . ?
C40 C41 C42 120.6(4) . . ?
C43 C42 C41 119.8(4) . . ?
C42 C43 C44 119.7(4) . . ?
C43 C44 C39 120.9(3) . . ?
N3 C45 C6 111.4(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
O1 C1 1.366(4) . ?
O2 C17 1.352(4) . ?
O3 C32 1.366(4) . ?
Cl1 C4 1.742(4) . ?
Cl2 C20 1.747(4) . ?
Cl3 C35 1.749(3) . ?
N1 C7 1.468(5) . ?
N1 C15 1.469(5) . ?
N1 C8 1.481(5) . ?
N2 C30 1.472(5) . ?
N2 C23 1.476(4) . ?
N2 C22 1.476(4) . ?
N3 C45 1.463(4) . ?
N3 C37 1.480(4) . ?
N3 C38 1.481(5) . ?
C1 C2 1.399(5) . ?
C1 C6 1.398(5) . ?
C2 C3 1.396(5) . ?
C2 C7 1.517(5) . ?
C3 C4 1.388(6) . ?
C4 C5 1.380(5) . ?
C5 C6 1.384(5) . ?
C6 C45 1.518(5) . ?
C8 C9 1.502(5) . ?
C9 C10 1.386(5) . ?
C9 C14 1.392(5) . ?
C10 C11 1.388(6) . ?
C11 C12\ 1.364(6) . ?
C12\ C13 1.378(6) . ?
C13 C14 1.383(6) . ?
C15 C16 1.522(5) . ?
C16 C21 1.385(5) . ?
C16 C17 1.403(5) . ?
C17 C18 1.411(5) . ?
C18 C19 1.389(5) . ?
C18 C22 1.506(5) . ?
C19 C20 1.377(5) . ?
C20 C21 1.396(5) . ?
C23 C24 1.510(5) . ?
C24 C29 1.393(6) . ?
C24 C25 1.398(5) . ?
C25 C26 1.376(6) . ?
C26 C27 1.385(6) . ?
C27 C28 1.405(7) . ?
C28 C29 1.364(6) . ?
C30 C31 1.503(5) . ?
C31 C36 1.394(5) . ?
C31 C32 1.410(5) . ?
C32 C33 1.394(5) . ?
C33 C34 1.396(5) . ?
C33 C37 1.509(5) . ?
C34 C35 1.383(5) . ?
C35 C36 1.380(5) . ?
C38 C39 1.509(5) . ?
C39 C40 1.382(5) . ?
C39 C44 1.392(5) . ?
C40 C41 1.372(6) . ?
C41 C42 1.379(6) . ?
C42 C43 1.370(6) . ?
C43 C44 1.387(6) . ?
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
O1 C1 C2 C3 179.6(3) . . . . ?
C6 C1 C2 C3 -3.4(5) . . . . ?
O1 C1 C2 C7 -7.4(5) . . . . ?
C6 C1 C2 C7 169.6(3) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C7 C2 C3 C4 -172.7(3) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C2 C3 C4 Cl1 -177.9(3) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
Cl1 C4 C5 C6 178.2(3) . . . . ?
C4 C5 C6 C1 -1.4(5) . . . . ?
C4 C5 C6 C45 175.4(3) . . . . ?
O1 C1 C6 C5 -179.4(3) . . . . ?
C2 C1 C6 C5 3.7(5) . . . . ?
O1 C1 C6 C45 3.8(5) . . . . ?
C2 C1 C6 C45 -173.1(3) . . . . ?
C15 N1 C7 C2 61.0(4) . . . . ?
C8 N1 C7 C2 -175.9(3) . . . . ?
C3 C2 C7 N1 -144.8(3) . . . . ?
C1 C2 C7 N1 42.1(5) . . . . ?
C7 N1 C8 C9 63.4(4) . . . . ?
C15 N1 C8 C9 -173.6(3) . . . . ?
N1 C8 C9 C10 -144.0(3) . . . . ?
N1 C8 C9 C14 37.9(5) . . . . ?
C14 C9 C10 C11 0.4(6) . . . . ?
C8 C9 C10 C11 -177.8(4) . . . . ?
C9 C10 C11 C12\ -0.5(6) . . . . ?
C10 C11 C12\ C13 -0.6(7) . . . . ?
C11 C12\ C13 C14 1.8(7) . . . . ?
C12\ C13 C14 C9 -1.9(6) . . . . ?
C10 C9 C14 C13 0.8(6) . . . . ?
C8 C9 C14 C13 178.9(4) . . . . ?
C7 N1 C15 C16 -166.8(3) . . . . ?
C8 N1 C15 C16 71.1(4) . . . . ?
N1 C15 C16 C21 -155.4(3) . . . . ?
N1 C15 C16 C17 29.2(5) . . . . ?
C21 C16 C17 O2 179.1(3) . . . . ?
C15 C16 C17 O2 -5.5(5) . . . . ?
C21 C16 C17 C18 0.0(5) . . . . ?
C15 C16 C17 C18 175.4(3) . . . . ?
O2 C17 C18 C19 178.3(3) . . . . ?
C16 C17 C18 C19 -2.5(5) . . . . ?
O2 C17 C18 C22 -1.6(5) . . . . ?
C16 C17 C18 C22 177.5(3) . . . . ?
C17 C18 C19 C20 3.0(5) . . . . ?
C22 C18 C19 C20 -177.1(3) . . . . ?
C18 C19 C20 C21 -1.0(6) . . . . ?
C18 C19 C20 Cl2 179.3(3) . . . . ?
C17 C16 C21 C20 2.1(5) . . . . ?
C15 C16 C21 C20 -173.4(3) . . . . ?
C19 C20 C21 C16 -1.7(5) . . . . ?
Cl2 C20 C21 C16 178.1(3) . . . . ?
C30 N2 C22 C18 64.4(4) . . . . ?
C23 N2 C22 C18 -172.4(3) . . . . ?
C19 C18 C22 N2 -115.2(4) . . . . ?
C17 C18 C22 N2 64.8(4) . . . . ?
C30 N2 C23 C24 -172.5(3) . . . . ?
C22 N2 C23 C24 62.9(4) . . . . ?
N2 C23 C24 C29 54.3(5) . . . . ?
N2 C23 C24 C25 -127.3(4) . . . . ?
C29 C24 C25 C26 -0.1(6) . . . . ?
C23 C24 C25 C26 -178.5(3) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C25 C26 C27 C28 1.4(7) . . . . ?
C26 C27 C28 C29 -0.1(7) . . . . ?
C27 C28 C29 C24 -1.3(8) . . . . ?
C25 C24 C29 C28 1.4(7) . . . . ?
C23 C24 C29 C28 179.8(4) . . . . ?
C23 N2 C30 C31 72.6(4) . . . . ?
C22 N2 C30 C31 -163.3(3) . . . . ?
N2 C30 C31 C36 -142.5(3) . . . . ?
N2 C30 C31 C32 42.4(4) . . . . ?
C36 C31 C32 O3 177.4(3) . . . . ?
C30 C31 C32 O3 -7.4(5) . . . . ?
C36 C31 C32 C33 -5.3(5) . . . . ?
C30 C31 C32 C33 169.9(3) . . . . ?
O3 C32 C33 C34 -177.1(3) . . . . ?
C31 C32 C33 C34 5.5(5) . . . . ?
O3 C32 C33 C37 4.6(5) . . . . ?
C31 C32 C33 C37 -172.8(3) . . . . ?
C32 C33 C34 C35 -2.1(5) . . . . ?
C37 C33 C34 C35 176.3(3) . . . . ?
C33 C34 C35 C36 -1.5(5) . . . . ?
C33 C34 C35 Cl3 177.4(3) . . . . ?
C34 C35 C36 C31 1.7(5) . . . . ?
Cl3 C35 C36 C31 -177.1(3) . . . . ?
C32 C31 C36 C35 1.6(5) . . . . ?
C30 C31 C36 C35 -173.6(3) . . . . ?
C45 N3 C37 C33 -170.7(3) . . . . ?
C38 N3 C37 C33 62.9(4) . . . . ?
C32 C33 C37 N3 58.0(4) . . . . ?
C34 C33 C37 N3 -120.3(3) . . . . ?
C45 N3 C38 C39 141.9(3) . . . . ?
C37 N3 C38 C39 -92.6(3) . . . . ?
N3 C38 C39 C40 -65.1(4) . . . . ?
N3 C38 C39 C44 113.5(4) . . . . ?
C44 C39 C40 C41 -0.5(6) . . . . ?
C38 C39 C40 C41 178.1(4) . . . . ?
C39 C40 C41 C42 -2.6(7) . . . . ?
C40 C41 C42 C43 3.3(7) . . . . ?
C41 C42 C43 C44 -0.8(6) . . . . ?
C42 C43 C44 C39 -2.4(6) . . . . ?
C40 C39 C44 C43 3.0(5) . . . . ?
C38 C39 C44 C43 -175.6(3) . . . . ?
C37 N3 C45 C6 155.7(3) . . . . ?
C38 N3 C45 C6 -77.7(4) . . . . ?
C5 C6 C45 N3 128.5(3) . . . . ?
C1 C6 C45 N3 -54.7(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21148349
2 PubChem 15520554
