#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/47/2224777.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_2224777
loop_
_publ_author_name
'Jabli, Hind'
'Kandri Rodi, Y.'
'Ladeira, Sonia'
'Essassi, El Mokhtar'
'Ng, Seik Weng'
_publ_section_title
;Ethyl
 2-{4-[(1,5-dibenzyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl)methyl]-1H-1,2,3-triazol-1-yl}acetate
;
_journal_coeditor_code           SJ2708
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o126
_journal_paper_doi               10.1107/S1600536809052696
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C30 H29 N5 O4'
_chemical_formula_moiety         'C30 H29 N5 O4'
_chemical_formula_sum            'C30 H29 N5 O4'
_chemical_formula_weight         523.58
_chemical_name_systematic
;
Ethyl 2-{4-[(1,5-dibenzyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-
benzodiazepin-3-yl)methyl]-1H-1,2,3-triazol-1-yl}acetate
;
_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                 95.699(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2015(5)
_cell_length_b                   10.9337(4)
_cell_length_c                   17.9368(6)
_cell_measurement_reflns_used    2371
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      18.1
_cell_measurement_theta_min      2.2
_cell_volume                     2771.37(17)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII diffractometer'
_diffrn_measurement_method       'φ and ω 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  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29097
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6377
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0719P)²+0.0345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                2690
_reflns_number_total             6377
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2708.cif
_cod_data_source_block           I
_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 'None' changed to
'none' 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 

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 'None' changed to
'none' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224777
_cod_database_fobs_code          2224777
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_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.37697(14) 1.09779(17) 0.39010(11) 0.0567(6) Uani d . 1 . .
O O2 0.11543(14) 1.08866(18) 0.41866(11) 0.0600(6) Uani d . 1 . .
O O3 0.70046(15) 0.63752(18) 0.54560(12) 0.0665(6) Uani d . 1 . .
O O4 0.60809(16) 0.7150(2) 0.44777(13) 0.0844(8) Uani d . 1 . .
N N1 0.31956(15) 1.0200(2) 0.27730(12) 0.0482(6) Uani d . 1 . .
N N2 0.11754(15) 1.0312(2) 0.29647(12) 0.0483(6) Uani d . 1 . .
N N3 0.31787(17) 0.7234(2) 0.46224(13) 0.0557(7) Uani d . 1 . .
N N4 0.38706(18) 0.6481(2) 0.48645(13) 0.0576(7) Uani d . 1 . .
N N5 0.45203(16) 0.7143(2) 0.52910(12) 0.0484(6) Uani d . 1 . .
C C1 0.2513(2) 0.9476(3) 0.23315(14) 0.0471(7) Uani d . 1 . .
C C2 0.2827(3) 0.8723(3) 0.17821(18) 0.0732(10) Uani d . 1 . .
H H2 0.3478 0.8658 0.1735 0.088 Uiso calc R 1 . .
C C3 0.2187(3) 0.8067(4) 0.1304(2) 0.0931(13) Uani d . 1 . .
H H3 0.2404 0.7552 0.0938 0.112 Uiso calc R 1 . .
C C4 0.1223(3) 0.8172(3) 0.13675(19) 0.0830(11) Uani d . 1 . .
H H4 0.0786 0.7753 0.1031 0.100 Uiso calc R 1 . .
C C5 0.0908(2) 0.8889(3) 0.19218(16) 0.0630(9) Uani d . 1 . .
H H5 0.0256 0.8934 0.1971 0.076 Uiso calc R 1 . .
C C6 0.1540(2) 0.9551(2) 0.24119(14) 0.0455(7) Uani d . 1 . .
C C7 0.38849(19) 1.0938(3) 0.23979(16) 0.0544(8) Uani d . 1 . .
H H7A 0.3887 1.1768 0.2604 0.065 Uiso calc R 1 . .
H H7B 0.3658 1.0996 0.1865 0.065 Uiso calc R 1 . .
C C8 0.49003(19) 1.0480(2) 0.24595(15) 0.0459(7) Uani d . 1 . .
C C9 0.5521(2) 1.1034(3) 0.20078(16) 0.0561(8) Uani d . 1 . .
H H9 0.5294 1.1643 0.1666 0.067 Uiso calc R 1 . .
C C10 0.6470(2) 1.0702(3) 0.2054(2) 0.0703(10) Uani d . 1 . .
H H10 0.6875 1.1073 0.1737 0.084 Uiso calc R 1 . .
C C11 0.6819(2) 0.9829(3) 0.25645(19) 0.0705(9) Uani d . 1 . .
H H11 0.7464 0.9618 0.2604 0.085 Uiso calc R 1 . .
C C12 0.6217(2) 0.9267(3) 0.30160(18) 0.0628(9) Uani d . 1 . .
H H12 0.6451 0.8667 0.3362 0.075 Uiso calc R 1 . .
C C13 0.5257(2) 0.9588(3) 0.29596(16) 0.0558(8) Uani d . 1 . .
H H13 0.4849 0.9194 0.3265 0.067 Uiso calc R 1 . .
C C14 0.0279(2) 1.0971(3) 0.27638(17) 0.0630(9) Uani d . 1 . .
H H14A 0.0149 1.1499 0.3183 0.076 Uiso calc R 1 . .
H H14B -0.0237 1.0375 0.2688 0.076 Uiso calc R 1 . .
C C15 0.0286(2) 1.1742(3) 0.20694(15) 0.0498(7) Uani d . 1 . .
C C16 -0.0512(2) 1.1786(3) 0.15552(17) 0.0598(8) Uani d . 1 . .
H H16 -0.1045 1.1314 0.1636 0.072 Uiso calc R 1 . .
C C17 -0.0530(3) 1.2522(3) 0.09205(19) 0.0702(10) Uani d . 1 . .
H H17 -0.1071 1.2538 0.0574 0.084 Uiso calc R 1 . .
C C18 0.0242(3) 1.3224(3) 0.08008(19) 0.0728(10) Uani d . 1 . .
H H18 0.0227 1.3720 0.0372 0.087 Uiso calc R 1 . .
C C19 0.1046(2) 1.3204(3) 0.1311(2) 0.0711(9) Uani d . 1 . .
H H19 0.1572 1.3689 0.1231 0.085 Uiso calc R 1 . .
C C20 0.1064(2) 1.2457(3) 0.19446(18) 0.0637(9) Uani d . 1 . .
H H20 0.1607 1.2438 0.2289 0.076 Uiso calc R 1 . .
C C21 0.32027(19) 1.0305(2) 0.35331(16) 0.0449(7) Uani d . 1 . .
C C22 0.24439(18) 0.9589(2) 0.38906(14) 0.0408(6) Uani d . 1 . .
H H22 0.2373 0.8774 0.3652 0.049 Uiso calc R 1 . .
C C23 0.15274(19) 1.0309(2) 0.37117(16) 0.0456(7) Uani d . 1 . .
C C24 0.27037(19) 0.9424(2) 0.47331(14) 0.0475(7) Uani d . 1 . .
H H24A 0.2986 1.0181 0.4945 0.057 Uiso calc R 1 . .
H H24B 0.2129 0.9260 0.4977 0.057 Uiso calc R 1 . .
C C25 0.33895(19) 0.8388(2) 0.48895(14) 0.0424(7) Uani d . 1 . .
C C26 0.4240(2) 0.8323(2) 0.53126(15) 0.0493(7) Uani d . 1 . .
H H26 0.4567 0.8969 0.5568 0.059 Uiso calc R 1 . .
C C27 0.5400(2) 0.6571(3) 0.56053(16) 0.0526(8) Uani d . 1 . .
H H27A 0.5294 0.5695 0.5674 0.063 Uiso calc R 1 . .
H H27B 0.5594 0.6927 0.6098 0.063 Uiso calc R 1 . .
C C28 0.6185(2) 0.6746(3) 0.51023(19) 0.0557(8) Uani d . 1 . .
C C29 0.7809(2) 0.6436(4) 0.5009(2) 0.0954(13) Uani d D 1 . .
H H29A 0.7979 0.7291 0.4928 0.114 Uiso calc R 1 . .
H H29B 0.7645 0.6052 0.4520 0.114 Uiso calc R 1 . .
C C30 0.8613(3) 0.5788(4) 0.5417(3) 0.155(2) Uani d D 1 . .
H H30A 0.9154 0.5819 0.5127 0.232 Uiso calc R 1 . .
H H30B 0.8441 0.4942 0.5493 0.232 Uiso calc R 1 . .
H H30C 0.8774 0.6177 0.5899 0.232 Uiso calc R 1 . .
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'
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
C28 O3 C29 . . 114.8(3) ?
C21 N1 C1 . . 122.5(2) ?
C21 N1 C7 . . 117.9(2) ?
C1 N1 C7 . . 119.5(2) ?
C23 N2 C6 . . 123.3(2) ?
C23 N2 C14 . . 117.2(2) ?
C6 N2 C14 . . 118.5(2) ?
N4 N3 C25 . . 109.2(2) ?
N3 N4 N5 . . 107.2(2) ?
N4 N5 C26 . . 110.0(2) ?
N4 N5 C27 . . 120.0(2) ?
C26 N5 C27 . . 129.9(2) ?
C2 C1 C6 . . 119.6(3) ?
C2 C1 N1 . . 118.2(3) ?
C6 C1 N1 . . 122.1(2) ?
C3 C2 C1 . . 120.5(3) ?
C3 C2 H2 . . 119.7 ?
C1 C2 H2 . . 119.7 ?
C2 C3 C4 . . 119.8(3) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C5 C4 C3 . . 120.0(3) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 121.1(3) ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C5 C6 C1 . . 118.9(3) ?
C5 C6 N2 . . 118.9(3) ?
C1 C6 N2 . . 122.2(2) ?
N1 C7 C8 . . 116.9(2) ?
N1 C7 H7A . . 108.1 ?
C8 C7 H7A . . 108.1 ?
N1 C7 H7B . . 108.1 ?
C8 C7 H7B . . 108.1 ?
H7A C7 H7B . . 107.3 ?
C13 C8 C9 . . 118.1(3) ?
C13 C8 C7 . . 124.2(3) ?
C9 C8 C7 . . 117.7(2) ?
C10 C9 C8 . . 121.2(3) ?
C10 C9 H9 . . 119.4 ?
C8 C9 H9 . . 119.4 ?
C11 C10 C9 . . 120.1(3) ?
C11 C10 H10 . . 119.9 ?
C9 C10 H10 . . 119.9 ?
C10 C11 C12 . . 119.7(3) ?
C10 C11 H11 . . 120.2 ?
C12 C11 H11 . . 120.2 ?
C11 C12 C13 . . 120.1(3) ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C8 C13 C12 . . 120.9(3) ?
C8 C13 H13 . . 119.6 ?
C12 C13 H13 . . 119.6 ?
N2 C14 C15 . . 113.5(2) ?
N2 C14 H14A . . 108.9 ?
C15 C14 H14A . . 108.9 ?
N2 C14 H14B . . 108.9 ?
C15 C14 H14B . . 108.9 ?
H14A C14 H14B . . 107.7 ?
C16 C15 C20 . . 118.8(3) ?
C16 C15 C14 . . 119.9(3) ?
C20 C15 C14 . . 121.3(3) ?
C15 C16 C17 . . 120.7(3) ?
C15 C16 H16 . . 119.6 ?
C17 C16 H16 . . 119.6 ?
C18 C17 C16 . . 120.1(3) ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C17 C18 C19 . . 120.3(3) ?
C17 C18 H18 . . 119.9 ?
C19 C18 H18 . . 119.9 ?
C18 C19 C20 . . 119.5(3) ?
C18 C19 H19 . . 120.3 ?
C20 C19 H19 . . 120.3 ?
C15 C20 C19 . . 120.6(3) ?
C15 C20 H20 . . 119.7 ?
C19 C20 H20 . . 119.7 ?
O1 C21 N1 . . 121.6(3) ?
O1 C21 C22 . . 122.2(2) ?
N1 C21 C22 . . 116.2(2) ?
C21 C22 C23 . . 105.7(2) ?
C21 C22 C24 . . 111.4(2) ?
C23 C22 C24 . . 112.6(2) ?
C21 C22 H22 . . 109.0 ?
C23 C22 H22 . . 109.0 ?
C24 C22 H22 . . 109.0 ?
O2 C23 N2 . . 122.3(3) ?
O2 C23 C22 . . 122.6(2) ?
N2 C23 C22 . . 115.0(2) ?
C25 C24 C22 . . 111.2(2) ?
C25 C24 H24A . . 109.4 ?
C22 C24 H24A . . 109.4 ?
C25 C24 H24B . . 109.4 ?
C22 C24 H24B . . 109.4 ?
H24A C24 H24B . . 108.0 ?
C26 C25 N3 . . 107.3(2) ?
C26 C25 C24 . . 131.7(2) ?
N3 C25 C24 . . 120.9(2) ?
N5 C26 C25 . . 106.3(2) ?
N5 C26 H26 . . 126.8 ?
C25 C26 H26 . . 126.8 ?
N5 C27 C28 . . 111.6(2) ?
N5 C27 H27A . . 109.3 ?
C28 C27 H27A . . 109.3 ?
N5 C27 H27B . . 109.3 ?
C28 C27 H27B . . 109.3 ?
H27A C27 H27B . . 108.0 ?
O4 C28 O3 . . 125.2(3) ?
O4 C28 C27 . . 125.0(3) ?
O3 C28 C27 . . 109.7(3) ?
O3 C29 C30 . . 108.4(3) ?
O3 C29 H29A . . 110.0 ?
C30 C29 H29A . . 110.0 ?
O3 C29 H29B . . 110.0 ?
C30 C29 H29B . . 110.0 ?
H29A C29 H29B . . 108.4 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
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
O1 C21 . 1.233(3) ?
O2 C23 . 1.223(3) ?
O3 C28 . 1.333(3) ?
O3 C29 . 1.461(4) ?
O4 C28 . 1.200(3) ?
N1 C21 . 1.367(3) ?
N1 C1 . 1.429(3) ?
N1 C7 . 1.481(3) ?
N2 C23 . 1.383(3) ?
N2 C6 . 1.430(3) ?
N2 C14 . 1.477(3) ?
N3 N4 . 1.322(3) ?
N3 C25 . 1.371(3) ?
N4 N5 . 1.350(3) ?
N5 C26 . 1.351(3) ?
N5 C27 . 1.460(3) ?
C1 C2 . 1.391(4) ?
C1 C6 . 1.405(4) ?
C2 C3 . 1.385(5) ?
C2 H2 . 0.9400 ?
C3 C4 . 1.389(5) ?
C3 H3 . 0.9400 ?
C4 C5 . 1.376(4) ?
C4 H4 . 0.9400 ?
C5 C6 . 1.395(4) ?
C5 H5 . 0.9400 ?
C7 C8 . 1.520(4) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C8 C13 . 1.386(4) ?
C8 C9 . 1.394(4) ?
C9 C10 . 1.390(4) ?
C9 H9 . 0.9400 ?
C10 C11 . 1.381(4) ?
C10 H10 . 0.9400 ?
C11 C12 . 1.379(4) ?
C11 H11 . 0.9400 ?
C12 C13 . 1.402(4) ?
C12 H12 . 0.9400 ?
C13 H13 . 0.9400 ?
C14 C15 . 1.504(4) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C15 C16 . 1.388(4) ?
C15 C20 . 1.390(4) ?
C16 C17 . 1.392(4) ?
C16 H16 . 0.9400 ?
C17 C18 . 1.372(5) ?
C17 H17 . 0.9400 ?
C18 C19 . 1.391(5) ?
C18 H18 . 0.9400 ?
C19 C20 . 1.397(4) ?
C19 H19 . 0.9400 ?
C20 H20 . 0.9400 ?
C21 C22 . 1.524(4) ?
C22 C23 . 1.528(4) ?
C22 C24 . 1.530(3) ?
C22 H22 . 0.9900 ?
C24 C25 . 1.502(4) ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C25 C26 . 1.363(4) ?
C26 H26 . 0.9400 ?
C27 C28 . 1.513(4) ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C29 C30 . 1.475(4) ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C30 H30C . 0.9700 ?
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
C25 N3 N4 N5 . . . . 0.5(3) ?
N3 N4 N5 C26 . . . . -0.5(3) ?
N3 N4 N5 C27 . . . . -176.5(2) ?
C21 N1 C1 C2 . . . . -135.6(3) ?
C7 N1 C1 C2 . . . . 48.8(4) ?
C21 N1 C1 C6 . . . . 47.6(4) ?
C7 N1 C1 C6 . . . . -128.0(3) ?
C6 C1 C2 C3 . . . . 1.4(5) ?
N1 C1 C2 C3 . . . . -175.5(3) ?
C1 C2 C3 C4 . . . . 0.8(6) ?
C2 C3 C4 C5 . . . . -2.5(6) ?
C3 C4 C5 C6 . . . . 2.1(5) ?
C4 C5 C6 C1 . . . . 0.0(4) ?
C4 C5 C6 N2 . . . . 178.2(3) ?
C2 C1 C6 C5 . . . . -1.8(4) ?
N1 C1 C6 C5 . . . . 175.0(2) ?
C2 C1 C6 N2 . . . . -179.8(3) ?
N1 C1 C6 N2 . . . . -3.1(4) ?
C23 N2 C6 C5 . . . . 132.3(3) ?
C14 N2 C6 C5 . . . . -36.6(4) ?
C23 N2 C6 C1 . . . . -49.6(4) ?
C14 N2 C6 C1 . . . . 141.4(3) ?
C21 N1 C7 C8 . . . . 77.6(3) ?
C1 N1 C7 C8 . . . . -106.6(3) ?
N1 C7 C8 C13 . . . . -13.9(4) ?
N1 C7 C8 C9 . . . . 169.2(2) ?
C13 C8 C9 C10 . . . . 0.2(4) ?
C7 C8 C9 C10 . . . . 177.3(3) ?
C8 C9 C10 C11 . . . . -1.4(5) ?
C9 C10 C11 C12 . . . . 1.5(5) ?
C10 C11 C12 C13 . . . . -0.4(5) ?
C9 C8 C13 C12 . . . . 0.9(4) ?
C7 C8 C13 C12 . . . . -176.0(3) ?
C11 C12 C13 C8 . . . . -0.8(5) ?
C23 N2 C14 C15 . . . . 136.3(3) ?
C6 N2 C14 C15 . . . . -54.1(4) ?
N2 C14 C15 C16 . . . . 139.8(3) ?
N2 C14 C15 C20 . . . . -43.0(4) ?
C20 C15 C16 C17 . . . . 0.7(4) ?
C14 C15 C16 C17 . . . . 178.0(3) ?
C15 C16 C17 C18 . . . . -0.6(5) ?
C16 C17 C18 C19 . . . . 0.0(5) ?
C17 C18 C19 C20 . . . . 0.4(5) ?
C16 C15 C20 C19 . . . . -0.3(4) ?
C14 C15 C20 C19 . . . . -177.5(3) ?
C18 C19 C20 C15 . . . . -0.3(5) ?
C1 N1 C21 O1 . . . . -176.6(2) ?
C7 N1 C21 O1 . . . . -0.9(4) ?
C1 N1 C21 C22 . . . . 0.8(4) ?
C7 N1 C21 C22 . . . . 176.5(2) ?
O1 C21 C22 C23 . . . . 101.2(3) ?
N1 C21 C22 C23 . . . . -76.1(3) ?
O1 C21 C22 C24 . . . . -21.4(3) ?
N1 C21 C22 C24 . . . . 161.2(2) ?
C6 N2 C23 O2 . . . . -173.5(2) ?
C14 N2 C23 O2 . . . . -4.5(4) ?
C6 N2 C23 C22 . . . . 9.6(4) ?
C14 N2 C23 C22 . . . . 178.7(2) ?
C21 C22 C23 O2 . . . . -108.4(3) ?
C24 C22 C23 O2 . . . . 13.5(4) ?
C21 C22 C23 N2 . . . . 68.5(3) ?
C24 C22 C23 N2 . . . . -169.7(2) ?
C21 C22 C24 C25 . . . . -80.8(3) ?
C23 C22 C24 C25 . . . . 160.6(2) ?
N4 N3 C25 C26 . . . . -0.3(3) ?
N4 N3 C25 C24 . . . . -177.0(2) ?
C22 C24 C25 C26 . . . . 128.0(3) ?
C22 C24 C25 N3 . . . . -56.2(3) ?
N4 N5 C26 C25 . . . . 0.3(3) ?
C27 N5 C26 C25 . . . . 175.8(3) ?
N3 C25 C26 N5 . . . . 0.0(3) ?
C24 C25 C26 N5 . . . . 176.2(3) ?
N4 N5 C27 C28 . . . . 93.4(3) ?
C26 N5 C27 C28 . . . . -81.7(3) ?
C29 O3 C28 O4 . . . . -2.8(5) ?
C29 O3 C28 C27 . . . . 176.7(3) ?
N5 C27 C28 O4 . . . . -9.6(4) ?
N5 C27 C28 O3 . . . . 170.8(2) ?
C28 O3 C29 C30 . . . . -169.4(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24744099
