#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/58/7205801.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_7205801
loop_
_publ_author_name
'Brelot, Lydia'
'Cao, Xiao-yu'
'Harrowfield, Jack'
'Lehn, Jean-Marie'
'Rissanen, Kari'
'Russo, Luca'
_publ_section_title
;
 A new hydrogen bonding motif involved in self-recognition in the solid
 state by functionalised macrocycles
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2346
_journal_paper_doi               10.1039/c0ce00814a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C25 H34 N2 O9'
_chemical_formula_sum            'C25 H34 N2 O9'
_chemical_formula_weight         506.54
_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
_audit_update_record
;
2010-09-01 # Formatted by publCIF
;
_cell_angle_alpha                103.977(2)
_cell_angle_beta                 97.401(3)
_cell_angle_gamma                94.414(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1761(3)
_cell_length_b                   11.7881(7)
_cell_length_c                   11.8683(7)
_cell_measurement_reflns_used    5771
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1227.58(11)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11839
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0531
_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)+(0.0908P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                3129
_reflns_number_total             5615
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c0ce00814a.txt
_cod_data_source_block           cao2
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               7205801
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 0.7218(2) 0.3404(2) 0.1620(2) 0.0315(6) Uani 1 1 d . . .
C2 C 0.7932(2) 0.3393(2) 0.2717(2) 0.0391(6) Uani 1 1 d . . .
H2 H 0.7623 0.2806 0.3088 0.047 Uiso 1 1 calc R . .
C3 C 0.9107(3) 0.4247(2) 0.3274(2) 0.0472(7) Uani 1 1 d . . .
H3 H 0.9607 0.4236 0.4023 0.057 Uiso 1 1 calc R . .
C4 C 0.9545(3) 0.5104(2) 0.2747(2) 0.0478(7) Uani 1 1 d . . .
H4 H 1.0349 0.5682 0.3131 0.057 Uiso 1 1 calc R . .
C5 C 0.8813(2) 0.5128(2) 0.1649(2) 0.0412(6) Uani 1 1 d . . .
H5 H 0.9111 0.5730 0.1291 0.049 Uiso 1 1 calc R . .
C6 C 0.7654(2) 0.4278(2) 0.1078(2) 0.0317(6) Uani 1 1 d . . .
C7 C 0.7188(2) 0.5189(2) -0.0503(2) 0.0359(6) Uani 1 1 d . . .
H7A H 0.8190 0.5167 -0.0726 0.043 Uiso 1 1 calc R . .
H7B H 0.7166 0.5947 0.0075 0.043 Uiso 1 1 calc R . .
C8 C 0.6074(3) 0.5090(2) -0.1562(2) 0.0379(6) Uani 1 1 d . . .
H8A H 0.5068 0.4944 -0.1373 0.046 Uiso 1 1 calc R . .
H8B H 0.6141 0.5838 -0.1802 0.046 Uiso 1 1 calc R . .
C9 C 0.5325(3) 0.4097(2) -0.3542(2) 0.0396(6) Uani 1 1 d . . .
H9A H 0.5326 0.4883 -0.3702 0.048 Uiso 1 1 calc R . .
H9B H 0.4308 0.3827 -0.3451 0.048 Uiso 1 1 calc R . .
C10 C 0.5828(2) 0.3246(2) -0.4532(2) 0.0438(7) Uani 1 1 d . . .
H10A H 0.6825 0.3543 -0.4642 0.053 Uiso 1 1 calc R . .
H10B H 0.5891 0.2478 -0.4340 0.053 Uiso 1 1 calc R . .
C11 C 0.3607(2) 0.2220(2) -0.5742(2) 0.0418(6) Uani 1 1 d . . .
H11A H 0.3434 0.2083 -0.4976 0.050 Uiso 1 1 calc R . .
H11B H 0.3800 0.1469 -0.6258 0.050 Uiso 1 1 calc R . .
C12 C 0.2296(2) 0.2682(2) -0.6296(2) 0.0386(6) Uani 1 1 d . . .
H12A H 0.1936 0.3283 -0.5689 0.046 Uiso 1 1 calc R . .
H12B H 0.2600 0.3067 -0.6897 0.046 Uiso 1 1 calc R . .
C13 C 0.0116(2) 0.1433(2) -0.6183(2) 0.0316(5) Uani 1 1 d . . .
C14 C -0.1015(2) 0.05651(19) -0.68271(19) 0.0301(5) Uani 1 1 d . . .
H14 H -0.1022 0.0239 -0.7642 0.036 Uiso 1 1 calc R . .
C15 C -0.2122(2) 0.01852(19) -0.62734(19) 0.0275(5) Uani 1 1 d . . .
C16 C -0.2126(2) 0.06523(19) -0.50756(19) 0.0285(5) Uani 1 1 d . . .
H16 H -0.2908 0.0415 -0.4702 0.034 Uiso 1 1 calc R . .
C17 C -0.0960(2) 0.14714(19) -0.44440(19) 0.0277(5) Uani 1 1 d . . .
C18 C 0.0154(2) 0.1880(2) -0.49972(19) 0.0304(5) Uani 1 1 d . . .
H18 H 0.0928 0.2460 -0.4557 0.037 Uiso 1 1 calc R . .
C19 C -0.1828(2) 0.1524(2) -0.26117(19) 0.0314(5) Uani 1 1 d . . .
H19A H -0.1853 0.0659 -0.2752 0.038 Uiso 1 1 calc R . .
H19B H -0.2832 0.1710 -0.2868 0.038 Uiso 1 1 calc R . .
C20 C -0.1344(2) 0.2106(2) -0.13358(19) 0.0331(6) Uani 1 1 d . . .
H20A H -0.1212 0.2971 -0.1212 0.040 Uiso 1 1 calc R . .
H20B H -0.2104 0.1906 -0.0873 0.040 Uiso 1 1 calc R . .
C21 C 0.0348(2) 0.1866(2) 0.02709(18) 0.0343(6) Uani 1 1 d . . .
H21A H -0.0546 0.1629 0.0582 0.041 Uiso 1 1 calc R . .
H21B H 0.0680 0.2705 0.0660 0.041 Uiso 1 1 calc R . .
C22 C 0.1558(2) 0.1116(2) 0.0510(2) 0.0340(6) Uani 1 1 d . . .
H22A H 0.1349 0.0745 0.1146 0.041 Uiso 1 1 calc R . .
H22B H 0.1584 0.0482 -0.0204 0.041 Uiso 1 1 calc R . .
C23 C 0.4109(2) 0.1089(2) 0.0887(2) 0.0391(6) Uani 1 1 d . . .
H23A H 0.4297 0.0741 0.0079 0.047 Uiso 1 1 calc R . .
H23B H 0.3812 0.0438 0.1233 0.047 Uiso 1 1 calc R . .
C24 C 0.5490(2) 0.1786(2) 0.1605(2) 0.0360(6) Uani 1 1 d . . .
H24A H 0.5276 0.2221 0.2379 0.043 Uiso 1 1 calc R . .
H24B H 0.6238 0.1252 0.1738 0.043 Uiso 1 1 calc R . .
C25 C -0.3358(2) -0.0731(2) -0.69436(19) 0.0300(5) Uani 1 1 d . . .
N1 N -0.2998(2) -0.15467(18) -0.78348(18) 0.0372(5) Uani 1 1 d . . .
N2 N -0.3990(2) -0.25509(18) -0.8457(2) 0.0379(5) Uani 1 1 d . . .
O1 O 0.68573(15) 0.42329(14) 0.00077(13) 0.0337(4) Uani 1 1 d . . .
O2 O 0.63221(16) 0.41550(14) -0.25011(13) 0.0371(4) Uani 1 1 d . . .
O3 O 0.48231(17) 0.30996(16) -0.55848(14) 0.0455(5) Uani 1 1 d . . .
O4 O 0.11189(17) 0.17657(16) -0.68345(14) 0.0462(5) Uani 1 1 d . . .
O5 O -0.07902(15) 0.19565(14) -0.32537(12) 0.0333(4) Uani 1 1 d . . .
O6 O 0.00214(15) 0.17050(15) -0.09613(13) 0.0384(4) Uani 1 1 d . . .
O7 O 0.29498(15) 0.18145(13) 0.08459(14) 0.0363(4) Uani 1 1 d . . .
O8 O 0.60474(15) 0.25945(13) 0.09978(13) 0.0333(4) Uani 1 1 d . . .
O9 O -0.46075(16) -0.07404(16) -0.66970(15) 0.0485(5) Uani 1 1 d . . .
H2N H -0.473(3) -0.266(3) -0.794(3) 0.073(10) Uiso 1 1 d . . .
H1N H -0.218(3) -0.162(2) -0.788(2) 0.042(8) Uiso 1 1 d . . .
H3N H -0.447(3) -0.239(3) -0.911(3) 0.065(9) Uiso 1 1 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'
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
O8 C1 C2 123.9(2) . . ?
O8 C1 C6 115.71(19) . . ?
C2 C1 C6 120.4(2) . . ?
C1 C2 C3 119.7(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
O1 C6 C5 124.6(2) . . ?
O1 C6 C1 116.09(18) . . ?
C5 C6 C1 119.3(2) . . ?
O1 C7 C8 109.29(18) . . ?
O1 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
O1 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
O2 C8 C7 110.37(18) . . ?
O2 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
O2 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O2 C9 C10 107.67(17) . . ?
O2 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
O2 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
O3 C10 C9 110.20(18) . . ?
O3 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
O3 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
O3 C11 C12 106.0(2) . . ?
O3 C11 H11A 110.5 . . ?
C12 C11 H11A 110.5 . . ?
O3 C11 H11B 110.5 . . ?
C12 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
O4 C12 C11 111.8(2) . . ?
O4 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
O4 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
O4 C13 C18 125.3(2) . . ?
O4 C13 C14 114.45(19) . . ?
C18 C13 C14 120.2(2) . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.80(19) . . ?
C14 C15 C25 121.0(2) . . ?
C16 C15 C25 118.2(2) . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
O5 C17 C16 124.4(2) . . ?
O5 C17 C18 114.27(18) . . ?
C16 C17 C18 121.3(2) . . ?
C13 C18 C17 119.3(2) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
O5 C19 C20 107.70(17) . . ?
O5 C19 H19A 110.2 . . ?
C20 C19 H19A 110.2 . . ?
O5 C19 H19B 110.2 . . ?
C20 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
O6 C20 C19 108.70(17) . . ?
O6 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
O6 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
O6 C21 C22 108.02(18) . . ?
O6 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
O6 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
O7 C22 C21 110.28(19) . . ?
O7 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O7 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
O7 C23 C24 110.56(19) . . ?
O7 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
O7 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
O8 C24 C23 109.16(19) . . ?
O8 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
O8 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
O9 C25 N1 121.9(2) . . ?
O9 C25 C15 122.5(2) . . ?
N1 C25 C15 115.55(19) . . ?
C25 N1 N2 122.2(2) . . ?
C25 N1 H1N 120.1(19) . . ?
N2 N1 H1N 114(2) . . ?
N1 N2 H2N 106.7(17) . . ?
N1 N2 H3N 108.1(19) . . ?
H2N N2 H3N 108(2) . . ?
C6 O1 C7 116.77(17) . . ?
C8 O2 C9 111.03(16) . . ?
C10 O3 C11 114.23(19) . . ?
C13 O4 C12 120.26(17) . . ?
C17 O5 C19 117.62(16) . . ?
C21 O6 C20 113.94(16) . . ?
C23 O7 C22 110.35(17) . . ?
C1 O8 C24 115.76(17) . . ?
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 O8 1.381(2) . ?
C1 C2 1.383(3) . ?
C1 C6 1.399(3) . ?
C2 C3 1.393(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 O1 1.369(3) . ?
C7 O1 1.434(3) . ?
C7 C8 1.489(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.421(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O2 1.423(3) . ?
C9 C10 1.497(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.420(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O3 1.425(3) . ?
C11 C12 1.499(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O4 1.432(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O4 1.368(3) . ?
C13 C18 1.373(3) . ?
C13 C14 1.401(3) . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(3) . ?
C15 C25 1.500(3) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 O5 1.373(3) . ?
C17 C18 1.399(3) . ?
C18 H18 0.9500 . ?
C19 O5 1.431(3) . ?
C19 C20 1.496(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O6 1.428(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O6 1.417(3) . ?
C21 C22 1.513(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O7 1.420(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O7 1.419(3) . ?
C23 C24 1.493(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O8 1.429(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O9 1.220(3) . ?
C25 N1 1.341(3) . ?
N1 N2 1.419(3) . ?
N1 H1N 0.77(2) . ?
N2 H2N 0.99(3) . ?
N2 H3N 0.91(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O2 0.99(3) 2.40(3) 3.238(3) 142(2) 2_554
N1 H1N O6 0.77(2) 2.55(3) 3.239(3) 151(2) 2_554
N2 H3N O8 0.91(3) 2.46(3) 3.332(3) 162(3) 2_554
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
O8 C1 C2 C3 179.8(2) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 O1 179.3(2) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
O8 C1 C6 O1 0.8(3) . . . . ?
C2 C1 C6 O1 -178.45(18) . . . . ?
O8 C1 C6 C5 179.58(18) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
O1 C7 C8 O2 -73.2(2) . . . . ?
O2 C9 C10 O3 176.6(2) . . . . ?
O3 C11 C12 O4 161.83(18) . . . . ?
O4 C13 C14 C15 -177.86(19) . . . . ?
C18 C13 C14 C15 2.0(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C13 C14 C15 C25 179.19(19) . . . . ?
C14 C15 C16 C17 -2.6(3) . . . . ?
C25 C15 C16 C17 177.93(18) . . . . ?
C15 C16 C17 O5 -176.70(19) . . . . ?
C15 C16 C17 C18 3.8(3) . . . . ?
O4 C13 C18 C17 179.0(2) . . . . ?
C14 C13 C18 C17 -0.9(3) . . . . ?
O5 C17 C18 C13 178.39(19) . . . . ?
C16 C17 C18 C13 -2.1(3) . . . . ?
O5 C19 C20 O6 -66.9(2) . . . . ?
O6 C21 C22 O7 99.7(2) . . . . ?
O7 C23 C24 O8 -68.8(3) . . . . ?
C14 C15 C25 O9 -147.2(2) . . . . ?
C16 C15 C25 O9 32.2(3) . . . . ?
C14 C15 C25 N1 33.0(3) . . . . ?
C16 C15 C25 N1 -147.6(2) . . . . ?
O9 C25 N1 N2 -7.9(4) . . . . ?
C15 C25 N1 N2 172.0(2) . . . . ?
C5 C6 O1 C7 -5.0(3) . . . . ?
C1 C6 O1 C7 173.73(18) . . . . ?
C8 C7 O1 C6 -171.38(17) . . . . ?
C7 C8 O2 C9 -176.3(2) . . . . ?
C10 C9 O2 C8 170.0(2) . . . . ?
C9 C10 O3 C11 -86.7(3) . . . . ?
C12 C11 O3 C10 142.7(2) . . . . ?
C18 C13 O4 C12 -2.6(3) . . . . ?
C14 C13 O4 C12 177.24(19) . . . . ?
C11 C12 O4 C13 85.8(3) . . . . ?
C16 C17 O5 C19 4.7(3) . . . . ?
C18 C17 O5 C19 -175.74(18) . . . . ?
C20 C19 O5 C17 175.29(17) . . . . ?
C22 C21 O6 C20 164.37(18) . . . . ?
C19 C20 O6 C21 -160.06(19) . . . . ?
C24 C23 O7 C22 -161.0(2) . . . . ?
C21 C22 O7 C23 -170.63(19) . . . . ?
C2 C1 O8 C24 6.2(3) . . . . ?
C6 C1 O8 C24 -172.98(19) . . . . ?
C23 C24 O8 C1 172.11(17) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653761
