#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/23/7052335.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_7052335
loop_
_publ_author_name
'Dechambenoit, Pierre'
'Ferlay, Sylvie'
'Hosseini, Mir Wais'
'Planeix, Jean-Marc'
'Kyritsakas, Nathalie'
_publ_section_title
;
 Molecular tectonics: control of packing of hybrid 1-D and 2-D H-bonded
 molecular networks formed between bisamidinium dication and
 cyanometallate anions
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1403
_journal_paper_doi               10.1039/b606265m
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C26 H44 N4, 2(H2 O), 2(Cl)'
_chemical_formula_sum            'C26 H48 Cl2 N4 O2'
_chemical_formula_weight         519.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                100.914(3)
_cell_angle_beta                 92.932(4)
_cell_angle_gamma                103.963(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1738(6)
_cell_length_b                   9.4718(6)
_cell_length_c                   17.6898(13)
_cell_measurement_reflns_used    1566
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1457.13(17)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13497
_diffrn_reflns_theta_full        27.31
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needdle
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6500
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0545
_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)+(0.0456P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                3766
_reflns_number_total             6500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606265m.txt
_cod_data_source_block           e290a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052335
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
C1 C 0.1136(3) 0.6332(3) 0.12591(14) 0.0222(6) Uani 1 1 d . . .
N1 N 0.0601(2) 0.7320(2) 0.17148(12) 0.0228(5) Uani 1 1 d . . .
H1 H 0.0699 0.8200 0.1600 0.027 Uiso 1 1 calc . . .
C2 C -0.0148(3) 0.7026(3) 0.24022(14) 0.0240(6) Uani 1 1 d . . .
H2A H -0.1255 0.6724 0.2268 0.029 Uiso 1 1 calc R . .
H2B H 0.0100 0.7948 0.2808 0.029 Uiso 1 1 calc R . .
C3 C 0.0346(3) 0.5798(3) 0.27168(14) 0.0201(5) Uani 1 1 d . . .
C4 C 0.0183(3) 0.4497(3) 0.20251(14) 0.0248(6) Uani 1 1 d . . .
H4A H 0.0585 0.3712 0.2192 0.030 Uiso 1 1 calc R . .
H4B H -0.0900 0.4066 0.1841 0.030 Uiso 1 1 calc R . .
N2 N 0.0996(2) 0.4983(2) 0.13893(12) 0.0232(5) Uani 1 1 d . . .
H2 H 0.1398 0.4360 0.1088 0.028 Uiso 1 1 calc . . .
C5 C -0.0749(3) 0.5255(3) 0.32915(14) 0.0243(6) Uani 1 1 d . . .
H5A H -0.1783 0.4921 0.3022 0.029 Uiso 1 1 calc R . .
H5B H -0.0499 0.4375 0.3437 0.029 Uiso 1 1 calc R . .
C6 C -0.0760(3) 0.6375(3) 0.40303(16) 0.0361(7) Uani 1 1 d . . .
H6A H 0.0281 0.6773 0.4289 0.043 Uiso 1 1 calc R . .
H6B H -0.1110 0.7216 0.3897 0.043 Uiso 1 1 calc R . .
C7 C -0.1780(3) 0.5680(3) 0.45829(16) 0.0406(8) Uani 1 1 d . . .
H7A H -0.2821 0.5330 0.4337 0.061 Uiso 1 1 calc R . .
H7B H -0.1735 0.6424 0.5057 0.061 Uiso 1 1 calc R . .
H7C H -0.1444 0.4839 0.4711 0.061 Uiso 1 1 calc R . .
C8 C 0.1995(3) 0.6378(3) 0.30841(14) 0.0227(6) Uani 1 1 d . . .
H8A H 0.2640 0.6679 0.2680 0.027 Uiso 1 1 calc R . .
H8B H 0.2071 0.7282 0.3487 0.027 Uiso 1 1 calc R . .
C9 C 0.2629(3) 0.5290(3) 0.34484(17) 0.0360(7) Uani 1 1 d . . .
H9A H 0.2715 0.4454 0.3037 0.043 Uiso 1 1 calc R . .
H9B H 0.1923 0.4877 0.3804 0.043 Uiso 1 1 calc R . .
C10 C 0.4174(3) 0.6032(4) 0.38947(18) 0.0496(9) Uani 1 1 d . . .
H10A H 0.4886 0.6407 0.3540 0.074 Uiso 1 1 calc R . .
H10B H 0.4537 0.5304 0.4129 0.074 Uiso 1 1 calc R . .
H10C H 0.4094 0.6860 0.4302 0.074 Uiso 1 1 calc R . .
C11 C 0.1922(3) 0.6777(3) 0.05931(13) 0.0203(6) Uani 1 1 d . . .
C12 C 0.1414(3) 0.7741(3) 0.01953(14) 0.0249(6) Uani 1 1 d . . .
H12 H 0.0554 0.8078 0.0342 0.030 Uiso 1 1 calc R . .
C13 C 0.2153(3) 0.8206(3) -0.04079(14) 0.0241(6) Uani 1 1 d . . .
H13 H 0.1804 0.8862 -0.0674 0.029 Uiso 1 1 calc R . .
C14 C 0.3415(3) 0.7710(3) -0.06274(13) 0.0199(5) Uani 1 1 d . . .
C15 C 0.3906(3) 0.6737(3) -0.02393(14) 0.0249(6) Uani 1 1 d . . .
H15 H 0.4755 0.6387 -0.0393 0.030 Uiso 1 1 calc R . .
C16 C 0.3173(3) 0.6274(3) 0.03692(14) 0.0242(6) Uani 1 1 d . . .
H16 H 0.3521 0.5614 0.0633 0.029 Uiso 1 1 calc R . .
C17 C 0.4214(3) 0.8222(3) -0.12741(14) 0.0205(5) Uani 1 1 d . . .
N3 N 0.4676(2) 0.7265(2) -0.17816(12) 0.0221(5) Uani 1 1 d . . .
H3 H 0.4533 0.6347 -0.1713 0.027 Uiso 1 1 calc . . .
C18 C 0.5421(3) 0.7649(3) -0.24590(14) 0.0227(6) Uani 1 1 d . . .
H18A H 0.5124 0.6783 -0.2898 0.027 Uiso 1 1 calc R . .
H18B H 0.6529 0.7887 -0.2337 0.027 Uiso 1 1 calc R . .
C19 C 0.4988(3) 0.8987(3) -0.26925(14) 0.0198(5) Uani 1 1 d . . .
C20 C 0.5249(3) 1.0196(3) -0.19501(14) 0.0236(6) Uani 1 1 d . . .
H20A H 0.6343 1.0548 -0.1778 0.028 Uiso 1 1 calc R . .
H20B H 0.4896 1.1053 -0.2059 0.028 Uiso 1 1 calc R . .
N4 N 0.4445(2) 0.9628(2) -0.13360(12) 0.0231(5) Uani 1 1 d . . .
H4 H 0.4102 1.0241 -0.0995 0.028 Uiso 1 1 calc . . .
C21 C 0.6073(3) 0.9587(3) -0.32603(14) 0.0251(6) Uani 1 1 d . . .
H21A H 0.5863 1.0520 -0.3354 0.030 Uiso 1 1 calc R . .
H21B H 0.7117 0.9844 -0.3007 0.030 Uiso 1 1 calc R . .
C22 C 0.6006(3) 0.8556(3) -0.40401(15) 0.0338(7) Uani 1 1 d . . .
H22A H 0.6334 0.7668 -0.3960 0.041 Uiso 1 1 calc R . .
H22B H 0.4949 0.8217 -0.4281 0.041 Uiso 1 1 calc R . .
C23 C 0.6999(3) 0.9310(3) -0.45840(16) 0.0398(7) Uani 1 1 d . . .
H23A H 0.6651 1.0165 -0.4682 0.060 Uiso 1 1 calc R . .
H23B H 0.6941 0.8603 -0.5074 0.060 Uiso 1 1 calc R . .
H23C H 0.8046 0.9650 -0.4347 0.060 Uiso 1 1 calc R . .
C24 C 0.3313(3) 0.8543(3) -0.30308(14) 0.0229(6) Uani 1 1 d . . .
H24A H 0.3159 0.7666 -0.3460 0.028 Uiso 1 1 calc R . .
H24B H 0.2681 0.8231 -0.2625 0.028 Uiso 1 1 calc R . .
C25 C 0.2739(3) 0.9740(3) -0.33331(16) 0.0348(7) Uani 1 1 d . . .
H25A H 0.2794 1.0586 -0.2898 0.042 Uiso 1 1 calc R . .
H25B H 0.3403 1.0111 -0.3715 0.042 Uiso 1 1 calc R . .
C26 C 0.1125(3) 0.9158(4) -0.37102(18) 0.0432(8) Uani 1 1 d . . .
H26A H 0.1063 0.8312 -0.4137 0.065 Uiso 1 1 calc R . .
H26B H 0.0814 0.9949 -0.3911 0.065 Uiso 1 1 calc R . .
H26C H 0.0456 0.8839 -0.3326 0.065 Uiso 1 1 calc R . .
Cl1 Cl 0.04477(7) 0.05457(7) 0.16759(4) 0.03143(18) Uani 1 1 d . . .
Cl2 Cl 0.42366(7) 0.38702(7) 0.80932(4) 0.03195(18) Uani 1 1 d . . .
O1 O 0.2232(2) 0.2705(2) 0.06676(12) 0.0341(5) Uani 1 1 d D . .
O2 O 0.2647(2) 0.1722(2) 0.91177(12) 0.0321(5) Uani 1 1 d D . .
H1A H 0.183(3) 0.205(3) 0.0898(16) 0.052(7) Uiso 1 1 d D . .
H1B H 0.233(3) 0.240(3) 0.0202(11) 0.052(7) Uiso 1 1 d D . .
H2C H 0.186(3) 0.118(3) 0.8846(17) 0.072(9) Uiso 1 1 d D . .
H2D H 0.297(4) 0.231(3) 0.8840(17) 0.072(9) Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 121.3(2) . . ?
N2 C1 C11 120.2(2) . . ?
N1 C1 C11 118.5(2) . . ?
C1 N1 C2 123.4(2) . . ?
C1 N1 H1 118.3 . . ?
C2 N1 H1 118.3 . . ?
N1 C2 C3 111.31(19) . . ?
N1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 106.6(2) . . ?
C2 C3 C5 109.04(19) . . ?
C4 C3 C5 107.60(19) . . ?
C2 C3 C8 109.81(19) . . ?
C4 C3 C8 111.05(19) . . ?
C5 C3 C8 112.6(2) . . ?
N2 C4 C3 111.3(2) . . ?
N2 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C1 N2 C4 121.4(2) . . ?
C1 N2 H2 119.3 . . ?
C4 N2 H2 119.3 . . ?
C6 C5 C3 116.4(2) . . ?
C6 C5 H5A 108.2 . . ?
C3 C5 H5A 108.2 . . ?
C6 C5 H5B 108.2 . . ?
C3 C5 H5B 108.2 . . ?
H5A C5 H5B 107.3 . . ?
C7 C6 C5 111.8(2) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C3 115.8(2) . . ?
C9 C8 H8A 108.3 . . ?
C3 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C3 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 C10 111.8(2) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 119.5(2) . . ?
C16 C11 C1 121.0(2) . . ?
C12 C11 C1 119.5(2) . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 C17 120.7(2) . . ?
C13 C14 C17 119.7(2) . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
N3 C17 N4 120.8(2) . . ?
N3 C17 C14 119.3(2) . . ?
N4 C17 C14 119.9(2) . . ?
C17 N3 C18 123.4(2) . . ?
C17 N3 H3 118.3 . . ?
C18 N3 H3 118.3 . . ?
N3 C18 C19 111.18(19) . . ?
N3 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
N3 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 106.17(19) . . ?
C18 C19 C21 109.2(2) . . ?
C20 C19 C21 107.61(19) . . ?
C18 C19 C24 110.18(19) . . ?
C20 C19 C24 110.74(19) . . ?
C21 C19 C24 112.7(2) . . ?
N4 C20 C19 111.02(19) . . ?
N4 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
N4 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C17 N4 C20 122.2(2) . . ?
C17 N4 H4 118.9 . . ?
C20 N4 H4 118.9 . . ?
C22 C21 C19 116.4(2) . . ?
C22 C21 H21A 108.2 . . ?
C19 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
C19 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
C23 C22 C21 112.1(2) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C19 116.2(2) . . ?
C25 C24 H24A 108.2 . . ?
C19 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
C19 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
C26 C25 C24 112.1(2) . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H1A O1 H1B 115(3) . . ?
H2C O2 H2D 102(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
C1 N2 1.318(3) . ?
C1 N1 1.320(3) . ?
C1 C11 1.488(3) . ?
N1 C2 1.466(3) . ?
N1 H1 0.8800 . ?
C2 C3 1.530(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.536(3) . ?
C3 C5 1.536(3) . ?
C3 C8 1.541(3) . ?
C4 N2 1.466(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N2 H2 0.8800 . ?
C5 C6 1.522(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.518(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.523(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.524(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.393(3) . ?
C11 C12 1.401(3) . ?
C12 C13 1.378(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C14 C17 1.485(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N3 1.313(3) . ?
C17 N4 1.324(3) . ?
N3 C18 1.471(3) . ?
N3 H3 0.8800 . ?
C18 C19 1.536(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.536(3) . ?
C19 C21 1.539(3) . ?
C19 C24 1.548(3) . ?
C20 N4 1.458(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N4 H4 0.8800 . ?
C21 C22 1.521(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.517(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.529(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.519(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O1 H1A 0.827(17) . ?
O1 H1B 0.836(17) . ?
O2 H2C 0.840(17) . ?
O2 H2D 0.824(18) . ?
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 ChemSpider 30652931
