#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/83/2228347.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_2228347
loop_
_publ_author_name
'Zhao, Lian-Peng'
_publ_section_title
;
 Benzene-1,3,5-tricarboxylic
 acid--1,10-bis(1,2,4-triazol-1-yl)decane--water (1/1/2)
;
_journal_coeditor_code           HB5722
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3083
_journal_paper_doi               10.1107/S1600536810044673
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H24 N6, C9 H6 O6, 2H2 O'
_chemical_formula_moiety         'C14 H24 N6, C9 H6 O6, 2(H2 O)'
_chemical_formula_sum            'C23 H34 N6 O8'
_chemical_formula_weight         522.56
_chemical_name_systematic
;
Benzene-1,3,5-tricarboxylic acid--1,10-bis(1,2,4-triazol-1-yl)decane--water
(1/1/2)
;
_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                101.790(4)
_cell_angle_beta                 105.800(4)
_cell_angle_gamma                92.740(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7715(6)
_cell_length_b                   11.4405(6)
_cell_length_c                   11.7458(6)
_cell_measurement_reflns_used    4921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.0
_cell_volume                     1355.13(13)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra CCD'
_diffrn_measurement_method       'ω 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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.1112
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8774
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis CCD; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4921
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0360
_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)+(0.0072P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                1989
_reflns_number_total             4921
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5722.cif
_cod_data_source_block           I
_cod_original_cell_volume        1355.13(12)
_cod_database_code               2228347
_cod_database_fobs_code          2228347
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C C1 0.39170(19) 0.95737(17) 0.80707(17) 0.0449(5) Uani d . 1 . .
C C2 0.52268(18) 0.95284(16) 0.81530(16) 0.0493(6) Uani d . 1 . .
H H2 0.5829 1.0174 0.8625 0.059 Uiso calc R 1 . .
C C3 0.56376(19) 0.85253(17) 0.75336(18) 0.0470(5) Uani d . 1 . .
C C4 0.47358(19) 0.75609(17) 0.68424(18) 0.0520(6) Uani d . 1 . .
H H4 0.5010 0.6887 0.6428 0.062 Uiso calc R 1 . .
C C5 0.34384(19) 0.75882(17) 0.67614(17) 0.0480(6) Uani d . 1 . .
C C6 0.30284(18) 0.86009(17) 0.73798(17) 0.0502(6) Uani d . 1 . .
H H6 0.2153 0.8623 0.7328 0.060 Uiso calc R 1 . .
C C7 0.2450(2) 0.65651(19) 0.6038(2) 0.0570(6) Uani d . 1 . .
C C8 0.7031(2) 0.8428(2) 0.7614(2) 0.0571(6) Uani d . 1 . .
C C10 0.3452(2) 1.06481(18) 0.87083(19) 0.0542(6) Uani d . 1 . .
C C11 0.7731(2) 1.65574(19) 0.9521(2) 0.0672(7) Uani d . 1 . .
H H11 0.8421 1.7142 0.9951 0.081 Uiso calc R 1 . .
C C12 0.58551(19) 1.56741(18) 0.88510(19) 0.0610(6) Uani d . 1 . .
H H12 0.4967 1.5473 0.8688 0.073 Uiso calc R 1 . .
C C13 0.63731(19) 1.38270(17) 0.7527(2) 0.0719(7) Uani d . 1 . .
H H13A 0.6884 1.3262 0.7909 0.086 Uiso calc R 1 . .
H H13B 0.6645 1.3900 0.6820 0.086 Uiso calc R 1 . .
C C14 0.49697(19) 1.33401(16) 0.71237(19) 0.0626(6) Uani d . 1 . .
H H14A 0.4457 1.3881 0.6703 0.075 Uiso calc R 1 . .
H H14B 0.4682 1.3292 0.7829 0.075 Uiso calc R 1 . .
C C15 0.47559(18) 1.20989(16) 0.62827(18) 0.0619(6) Uani d . 1 . .
H H15A 0.5070 1.2150 0.5593 0.074 Uiso calc R 1 . .
H H15B 0.5262 1.1561 0.6713 0.074 Uiso calc R 1 . .
C C16 0.33408(18) 1.15749(16) 0.58242(18) 0.0585(6) Uani d . 1 . .
H H16A 0.2838 1.2103 0.5377 0.070 Uiso calc R 1 . .
H H16B 0.3021 1.1541 0.6514 0.070 Uiso calc R 1 . .
C C17 0.31336(17) 1.03190(15) 0.50045(18) 0.0577(6) Uani d . 1 . .
H H17A 0.3438 1.0356 0.4307 0.069 Uiso calc R 1 . .
H H17B 0.3650 0.9795 0.5446 0.069 Uiso calc R 1 . .
C C18 0.17162(18) 0.97804(16) 0.45616(18) 0.0639(6) Uani d . 1 . .
H H18A 0.1199 1.0303 0.4117 0.077 Uiso calc R 1 . .
H H18B 0.1410 0.9744 0.5259 0.077 Uiso calc R 1 . .
C C19 0.15155(18) 0.85218(15) 0.37448(19) 0.0625(6) Uani d . 1 . .
H H19A 0.1721 0.8572 0.3001 0.075 Uiso calc R 1 . .
H H19B 0.2111 0.8025 0.4152 0.075 Uiso calc R 1 . .
C C20 0.01312(18) 0.79255(16) 0.34285(19) 0.0675(7) Uani d . 1 . .
H H20A -0.0460 0.8390 0.2969 0.081 Uiso calc R 1 . .
H H20B -0.0097 0.7925 0.4172 0.081 Uiso calc R 1 . .
C C21 -0.00327(18) 0.66361(16) 0.26872(19) 0.0631(6) Uani d . 1 . .
H H21A 0.0140 0.6637 0.1919 0.076 Uiso calc R 1 . .
H H21B 0.0589 0.6179 0.3124 0.076 Uiso calc R 1 . .
C C22 -0.13937(18) 0.60470(17) 0.24526(19) 0.0650(6) Uani d . 1 . .
H H22A -0.1547 0.6015 0.3223 0.078 Uiso calc R 1 . .
H H22B -0.2013 0.6534 0.2059 0.078 Uiso calc R 1 . .
C C23 -0.0785(2) 0.4098(2) 0.1410(2) 0.0772(8) Uani d . 1 . .
H H23 0.0110 0.4297 0.1643 0.093 Uiso calc R 1 . .
C C24 -0.2628(2) 0.3200(2) 0.0669(2) 0.0728(7) Uani d . 1 . .
H H24 -0.3302 0.2597 0.0247 0.087 Uiso calc R 1 . .
N N1 -0.28416(16) 0.42595(17) 0.12176(17) 0.0691(6) Uani d . 1 . .
N N2 -0.16118(17) 0.48321(14) 0.16904(15) 0.0574(5) Uani d . 1 . .
N N3 -0.13877(18) 0.30359(15) 0.07500(18) 0.0791(6) Uani d . 1 . .
N N4 0.66373(17) 1.49947(14) 0.83772(15) 0.0575(5) Uani d . 1 . .
N N5 0.78695(16) 1.55567(16) 0.88053(17) 0.0691(6) Uani d . 1 . .
N N6 0.65112(17) 1.66695(14) 0.95827(15) 0.0599(5) Uani d . 1 . .
O O1 0.13154(14) 0.65517(12) 0.59815(14) 0.0793(5) Uani d . 1 . .
O O2 0.29321(14) 0.56664(13) 0.54589(15) 0.0802(5) Uani d D 1 . .
O O3 0.73875(13) 0.75585(13) 0.70565(14) 0.0801(5) Uani d . 1 . .
O O4 0.78183(13) 0.93484(14) 0.83381(16) 0.0771(5) Uani d D 1 . .
O O5 0.43572(13) 1.15486(12) 0.92566(13) 0.0646(4) Uani d D 1 . .
O O6 0.23315(14) 1.06863(11) 0.87170(14) 0.0758(5) Uani d . 1 . .
O O1W 0.12775(14) 0.38874(15) 0.41955(18) 0.0959(6) Uani d D 1 . .
O O2W 1.02243(15) 0.90437(15) 0.8626(2) 0.1207(8) Uani d D 1 . .
H H2WA 0.234(2) 0.506(2) 0.502(3) 0.181 Uiso d D 1 . .
H H4WA 0.863(2) 0.925(2) 0.834(3) 0.181 Uiso d D 1 . .
H H5WA 0.398(3) 1.223(2) 0.966(2) 0.181 Uiso d D 1 . .
H H1AW 0.156(3) 0.333(2) 0.372(3) 0.181 Uiso d D 1 . .
H H1BW 0.055(2) 0.368(2) 0.410(3) 0.181 Uiso d D 1 . .
H H2BW 1.046(3) 0.855(2) 0.914(3) 0.181 Uiso d D 1 . .
H H2AW 1.075(3) 0.956(2) 0.863(3) 0.181 Uiso d D 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
C6 C1 C2 . . 119.46(16) ?
C6 C1 C10 . . 119.30(18) ?
C2 C1 C10 . . 121.24(19) ?
C3 C2 C1 . . 120.31(18) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C4 C3 C2 . . 119.53(18) ?
C4 C3 C8 . . 118.28(18) ?
C2 C3 C8 . . 122.2(2) ?
C5 C4 C3 . . 120.81(17) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
C4 C5 C6 . . 119.48(18) ?
C4 C5 C7 . . 122.12(18) ?
C6 C5 C7 . . 118.39(18) ?
C1 C6 C5 . . 120.40(17) ?
C1 C6 H6 . . 119.8 ?
C5 C6 H6 . . 119.8 ?
O1 C7 O2 . . 123.0(2) ?
O1 C7 C5 . . 123.4(2) ?
O2 C7 C5 . . 113.60(19) ?
O3 C8 O4 . . 123.8(2) ?
O3 C8 C3 . . 122.1(2) ?
O4 C8 C3 . . 114.10(18) ?
O6 C10 O5 . . 123.06(17) ?
O6 C10 C1 . . 122.80(19) ?
O5 C10 C1 . . 114.14(18) ?
N5 C11 N6 . . 114.77(18) ?
N5 C11 H11 . . 122.6 ?
N6 C11 H11 . . 122.6 ?
N6 C12 N4 . . 110.51(17) ?
N6 C12 H12 . . 124.7 ?
N4 C12 H12 . . 124.7 ?
N4 C13 C14 . . 112.99(16) ?
N4 C13 H13A . . 109.0 ?
C14 C13 H13A . . 109.0 ?
N4 C13 H13B . . 109.0 ?
C14 C13 H13B . . 109.0 ?
H13A C13 H13B . . 107.8 ?
C13 C14 C15 . . 110.88(15) ?
C13 C14 H14A . . 109.5 ?
C15 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
C15 C14 H14B . . 109.5 ?
H14A C14 H14B . . 108.1 ?
C16 C15 C14 . . 113.00(15) ?
C16 C15 H15A . . 109.0 ?
C14 C15 H15A . . 109.0 ?
C16 C15 H15B . . 109.0 ?
C14 C15 H15B . . 109.0 ?
H15A C15 H15B . . 107.8 ?
C15 C16 C17 . . 112.87(15) ?
C15 C16 H16A . . 109.0 ?
C17 C16 H16A . . 109.0 ?
C15 C16 H16B . . 109.0 ?
C17 C16 H16B . . 109.0 ?
H16A C16 H16B . . 107.8 ?
C18 C17 C16 . . 113.00(14) ?
C18 C17 H17A . . 109.0 ?
C16 C17 H17A . . 109.0 ?
C18 C17 H17B . . 109.0 ?
C16 C17 H17B . . 109.0 ?
H17A C17 H17B . . 107.8 ?
C17 C18 C19 . . 112.76(15) ?
C17 C18 H18A . . 109.0 ?
C19 C18 H18A . . 109.0 ?
C17 C18 H18B . . 109.0 ?
C19 C18 H18B . . 109.0 ?
H18A C18 H18B . . 107.8 ?
C20 C19 C18 . . 112.65(15) ?
C20 C19 H19A . . 109.1 ?
C18 C19 H19A . . 109.1 ?
C20 C19 H19B . . 109.1 ?
C18 C19 H19B . . 109.1 ?
H19A C19 H19B . . 107.8 ?
C19 C20 C21 . . 112.14(15) ?
C19 C20 H20A . . 109.2 ?
C21 C20 H20A . . 109.2 ?
C19 C20 H20B . . 109.2 ?
C21 C20 H20B . . 109.2 ?
H20A C20 H20B . . 107.9 ?
C22 C21 C20 . . 110.80(15) ?
C22 C21 H21A . . 109.5 ?
C20 C21 H21A . . 109.5 ?
C22 C21 H21B . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 108.1 ?
N2 C22 C21 . . 112.51(15) ?
N2 C22 H22A . . 109.1 ?
C21 C22 H22A . . 109.1 ?
N2 C22 H22B . . 109.1 ?
C21 C22 H22B . . 109.1 ?
H22A C22 H22B . . 107.8 ?
N2 C23 N3 . . 111.44(18) ?
N2 C23 H23 . . 124.3 ?
N3 C23 H23 . . 124.3 ?
N1 C24 N3 . . 116.33(19) ?
N1 C24 H24 . . 121.8 ?
N3 C24 H24 . . 121.8 ?
C24 N1 N2 . . 101.48(16) ?
C23 N2 N1 . . 109.43(17) ?
C23 N2 C22 . . 130.70(18) ?
N1 N2 C22 . . 119.71(17) ?
C23 N3 C24 . . 101.32(16) ?
C12 N4 N5 . . 109.42(16) ?
C12 N4 C13 . . 131.08(18) ?
N5 N4 C13 . . 119.50(16) ?
C11 N5 N4 . . 102.27(16) ?
C12 N6 C11 . . 103.03(15) ?
C7 O2 H2WA . . 113.3(18) ?
C8 O4 H4WA . . 110.7(18) ?
C10 O5 H5WA . . 109.7(17) ?
H1AW O1W H1BW . . 107(2) ?
H2BW O2W H2AW . . 119(3) ?
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
C1 C6 . 1.385(2) ?
C1 C2 . 1.392(2) ?
C1 C10 . 1.487(2) ?
C2 C3 . 1.387(2) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.386(2) ?
C3 C8 . 1.489(2) ?
C4 C5 . 1.377(2) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.395(2) ?
C5 C7 . 1.486(2) ?
C6 H6 . 0.9300 ?
C7 O1 . 1.205(2) ?
C7 O2 . 1.322(2) ?
C8 O3 . 1.214(2) ?
C8 O4 . 1.307(2) ?
C10 O6 . 1.212(2) ?
C10 O5 . 1.311(2) ?
C11 N5 . 1.316(2) ?
C11 N6 . 1.346(2) ?
C11 H11 . 0.9300 ?
C12 N6 . 1.314(2) ?
C12 N4 . 1.328(2) ?
C12 H12 . 0.9300 ?
C13 N4 . 1.458(2) ?
C13 C14 . 1.497(2) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.522(2) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.519(2) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.526(2) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.526(2) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 C19 . 1.528(2) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 C20 . 1.525(2) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.527(2) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.513(2) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 N2 . 1.461(2) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 N2 . 1.314(2) ?
C23 N3 . 1.329(2) ?
C23 H23 . 0.9300 ?
C24 N1 . 1.314(2) ?
C24 N3 . 1.339(2) ?
C24 H24 . 0.9300 ?
N1 N2 . 1.3639(19) ?
N4 N5 . 1.3605(19) ?
O2 H2WA . 0.89(2) ?
O4 H4WA . 0.88(2) ?
O5 H5WA . 0.99(2) ?
O1W H1AW . 0.87(2) ?
O1W H1BW . 0.78(2) ?
O2W H2BW . 0.90(2) ?
O2W H2AW . 0.799(19) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2WA O1W . 0.89(2) 1.66(2) 2.549(2) 177(3)
O4 H4WA O2W . 0.88(2) 1.70(2) 2.571(2) 169(3)
O5 H5WA N6 2_687 0.99(2) 1.59(2) 2.5750(19) 174(3)
O1W H1AW O3 2_666 0.87(2) 1.86(2) 2.711(2) 163(3)
O1W H1BW O1 2_566 0.78(2) 1.986(19) 2.757(2) 170(3)
O2W H2BW N3 2_666 0.90(2) 2.12(2) 2.875(2) 140(3)
O2W H2AW O6 1_655 0.799(19) 2.05(2) 2.841(2) 170(3)
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
C6 C1 C2 C3 . . . . 1.0(3) ?
C10 C1 C2 C3 . . . . -178.88(19) ?
C1 C2 C3 C4 . . . . -0.7(3) ?
C1 C2 C3 C8 . . . . -178.80(19) ?
C2 C3 C4 C5 . . . . 0.1(3) ?
C8 C3 C4 C5 . . . . 178.27(19) ?
C3 C4 C5 C6 . . . . 0.2(3) ?
C3 C4 C5 C7 . . . . -179.40(19) ?
C2 C1 C6 C5 . . . . -0.6(3) ?
C10 C1 C6 C5 . . . . 179.24(17) ?
C4 C5 C6 C1 . . . . 0.0(3) ?
C7 C5 C6 C1 . . . . 179.65(18) ?
C4 C5 C7 O1 . . . . 177.7(2) ?
C6 C5 C7 O1 . . . . -1.9(3) ?
C4 C5 C7 O2 . . . . -2.3(3) ?
C6 C5 C7 O2 . . . . 178.06(18) ?
C4 C3 C8 O3 . . . . 3.1(3) ?
C2 C3 C8 O3 . . . . -178.8(2) ?
C4 C3 C8 O4 . . . . -176.32(19) ?
C2 C3 C8 O4 . . . . 1.8(3) ?
C6 C1 C10 O6 . . . . 4.9(3) ?
C2 C1 C10 O6 . . . . -175.3(2) ?
C6 C1 C10 O5 . . . . -174.98(18) ?
C2 C1 C10 O5 . . . . 4.9(3) ?
N4 C13 C14 C15 . . . . -177.54(17) ?
C13 C14 C15 C16 . . . . -178.73(18) ?
C14 C15 C16 C17 . . . . -178.69(16) ?
C15 C16 C17 C18 . . . . 178.91(18) ?
C16 C17 C18 C19 . . . . -179.83(16) ?
C17 C18 C19 C20 . . . . 173.05(17) ?
C18 C19 C20 C21 . . . . -175.94(18) ?
C19 C20 C21 C22 . . . . 176.65(18) ?
C20 C21 C22 N2 . . . . 176.96(17) ?
N3 C24 N1 N2 . . . . 0.4(3) ?
N3 C23 N2 N1 . . . . 0.5(3) ?
N3 C23 N2 C22 . . . . 175.8(2) ?
C24 N1 N2 C23 . . . . -0.5(2) ?
C24 N1 N2 C22 . . . . -176.39(18) ?
C21 C22 N2 C23 . . . . 16.7(3) ?
C21 C22 N2 N1 . . . . -168.43(18) ?
N2 C23 N3 C24 . . . . -0.2(3) ?
N1 C24 N3 C23 . . . . -0.1(3) ?
N6 C12 N4 N5 . . . . -0.1(3) ?
N6 C12 N4 C13 . . . . -179.88(19) ?
C14 C13 N4 C12 . . . . 0.9(3) ?
C14 C13 N4 N5 . . . . -178.88(18) ?
N6 C11 N5 N4 . . . . 0.3(3) ?
C12 N4 N5 C11 . . . . -0.1(2) ?
C13 N4 N5 C11 . . . . 179.71(18) ?
N4 C12 N6 C11 . . . . 0.3(2) ?
N5 C11 N6 C12 . . . . -0.3(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656352
