#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/58/7205802.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_7205802
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         'C17 H26 N2 O7, 2(C H Cl3)'
_chemical_formula_sum            'C19 H28 Cl6 N2 O7'
_chemical_formula_weight         609.13
_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                98.432(3)
_cell_angle_beta                 94.188(3)
_cell_angle_gamma                116.888(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1087(6)
_cell_length_b                   10.8879(4)
_cell_length_c                   14.3670(10)
_cell_measurement_reflns_used    10317
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1377.57(14)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14265
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0605
_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)+(0.1174P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.2061
_reflns_number_gt                3729
_reflns_number_total             6290
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c0ce00814a.txt
_cod_data_source_block           cao3
_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_original_cell_volume        1377.56(14)
_cod_database_code               7205802
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 0.0081(3) 0.3566(3) 1.1073(2) 0.0302(7) Uani 1 1 d . . .
H1A H 0.0979 0.4354 1.1486 0.036 Uiso 1 1 calc R . .
H1B H -0.0242 0.2733 1.1372 0.036 Uiso 1 1 calc R . .
C2 C -0.1162(3) 0.3954(3) 1.0955(2) 0.0295(7) Uani 1 1 d . . .
H2A H -0.1364 0.4268 1.1587 0.035 Uiso 1 1 calc R . .
H2B H -0.0876 0.4730 1.0602 0.035 Uiso 1 1 calc R . .
C3 C -0.3850(3) 0.2757(3) 1.0513(3) 0.0341(7) Uani 1 1 d . . .
H3A H -0.3878 0.3053 1.1194 0.041 Uiso 1 1 calc R . .
H3B H -0.4681 0.1789 1.0290 0.041 Uiso 1 1 calc R . .
C4 C -0.4125(3) 0.3714(3) 0.9958(2) 0.0336(7) Uani 1 1 d . . .
H4A H -0.5082 0.3707 1.0072 0.040 Uiso 1 1 calc R . .
H4B H -0.3304 0.4689 1.0171 0.040 Uiso 1 1 calc R . .
C5 C -0.4553(4) 0.4041(3) 0.8397(3) 0.0337(7) Uani 1 1 d . . .
H5A H -0.3827 0.5052 0.8602 0.040 Uiso 1 1 calc R . .
H5B H -0.5571 0.3920 0.8460 0.040 Uiso 1 1 calc R . .
C6 C -0.4495(3) 0.3531(3) 0.7380(3) 0.0378(8) Uani 1 1 d . . .
H6A H -0.5139 0.2501 0.7197 0.045 Uiso 1 1 calc R . .
H6B H -0.4874 0.3981 0.6956 0.045 Uiso 1 1 calc R . .
C7 C -0.2865(4) 0.3308(4) 0.6354(3) 0.0412(8) Uani 1 1 d . . .
H7A H -0.3221 0.3698 0.5870 0.049 Uiso 1 1 calc R . .
H7B H -0.3488 0.2273 0.6208 0.049 Uiso 1 1 calc R . .
C8 C -0.1236(4) 0.3688(3) 0.6325(3) 0.0386(8) Uani 1 1 d . . .
H8A H -0.1089 0.3454 0.5661 0.046 Uiso 1 1 calc R . .
H8B H -0.0594 0.4709 0.6568 0.046 Uiso 1 1 calc R . .
C9 C 0.0620(4) 0.3072(3) 0.6853(2) 0.0346(7) Uani 1 1 d . . .
H9A H 0.1376 0.4066 0.7099 0.042 Uiso 1 1 calc R . .
H9B H 0.0717 0.2808 0.6182 0.042 Uiso 1 1 calc R . .
C10 C 0.0897(4) 0.2153(3) 0.7435(2) 0.0336(7) Uani 1 1 d . . .
H10A H 0.0095 0.1169 0.7226 0.040 Uiso 1 1 calc R . .
H10B H 0.1872 0.2180 0.7349 0.040 Uiso 1 1 calc R . .
C11 C 0.1297(3) 0.2033(3) 0.9071(2) 0.0248(6) Uani 1 1 d . . .
C12 C 0.1860(3) 0.1091(3) 0.8878(2) 0.0273(7) Uani 1 1 d . . .
H12 H 0.1970 0.0809 0.8243 0.033 Uiso 1 1 calc R . .
C13 C 0.2266(3) 0.0556(3) 0.9605(2) 0.0274(7) Uani 1 1 d . . .
H13 H 0.2627 -0.0107 0.9462 0.033 Uiso 1 1 calc R . .
C14 C 0.2149(3) 0.0983(3) 1.0533(2) 0.0257(7) Uani 1 1 d . . .
C15 C 0.1582(3) 0.1930(3) 1.0737(2) 0.0249(6) Uani 1 1 d . . .
H15 H 0.1524 0.2245 1.1378 0.030 Uiso 1 1 calc R . .
C16 C 0.1103(3) 0.2412(3) 1.0012(2) 0.0239(6) Uani 1 1 d . . .
C17 C 0.2633(3) 0.0526(3) 1.1371(2) 0.0273(7) Uani 1 1 d . . .
C18 C 0.4094(4) 0.8509(3) 0.6763(2) 0.0349(7) Uani 1 1 d . . .
H18 H 0.5180 0.9013 0.7050 0.042 Uiso 1 1 calc R . .
C19 C 0.7880(4) 0.7908(4) 0.5948(3) 0.0474(9) Uani 1 1 d . . .
H19 H 0.7420 0.8014 0.6528 0.057 Uiso 1 1 calc R . .
N1 N 0.2687(3) -0.0687(3) 1.1185(2) 0.0311(6) Uani 1 1 d . . .
N2 N 0.3135(4) -0.1199(3) 1.1929(2) 0.0341(7) Uani 1 1 d . . .
O1 O 0.0431(2) 0.3258(2) 1.01396(16) 0.0289(5) Uani 1 1 d . . .
O2 O -0.2464(2) 0.27348(19) 1.04380(16) 0.0292(5) Uani 1 1 d . . .
O3 O -0.4191(2) 0.3252(2) 0.89764(17) 0.0348(5) Uani 1 1 d . . .
O4 O -0.2998(2) 0.3875(2) 0.72844(16) 0.0363(5) Uani 1 1 d . . .
O5 O -0.0837(2) 0.2916(2) 0.69019(17) 0.0383(6) Uani 1 1 d . . .
O6 O 0.0912(2) 0.2656(2) 0.84143(16) 0.0313(5) Uani 1 1 d . . .
O7 O 0.2949(3) 0.1230(3) 1.21836(18) 0.0485(7) Uani 1 1 d . . .
Cl1 Cl 0.35769(15) 0.67343(10) 0.63359(9) 0.0720(4) Uani 1 1 d . . .
Cl2 Cl 0.30305(12) 0.86556(11) 0.76406(8) 0.0588(3) Uani 1 1 d . . .
Cl3 Cl 0.38262(12) 0.92790(10) 0.58265(7) 0.0592(3) Uani 1 1 d . . .
Cl4 Cl 0.67560(13) 0.62508(11) 0.52526(11) 0.0834(4) Uani 1 1 d . . .
Cl5 Cl 0.96840(13) 0.81537(13) 0.63038(11) 0.0832(4) Uani 1 1 d . . .
Cl6 Cl 0.79695(18) 0.91783(14) 0.52970(13) 0.1015(5) Uani 1 1 d . . .
H2N H 0.345(4) -0.180(4) 1.166(3) 0.052(11) Uiso 1 1 d . . .
H3N H 0.250(4) -0.159(4) 1.215(3) 0.044(13) Uiso 1 1 d . . .
H1N H 0.239(4) -0.113(4) 1.074(3) 0.034(11) 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'
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
O1 C1 C2 107.8(3) . . ?
O1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
O2 C2 C1 107.5(2) . . ?
O2 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
O2 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O2 C3 C4 114.7(3) . . ?
O2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
O2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
O3 C4 C3 109.5(2) . . ?
O3 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O3 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
O3 C5 C6 108.8(3) . . ?
O3 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
O3 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
O4 C6 C5 108.9(3) . . ?
O4 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
O4 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O4 C7 C8 108.8(3) . . ?
O4 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O5 C8 C7 108.4(3) . . ?
O5 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O5 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
O5 C9 C10 109.6(3) . . ?
O5 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
O5 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O6 C10 C9 108.5(2) . . ?
O6 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
O6 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O6 C11 C12 125.2(3) . . ?
O6 C11 C16 115.8(2) . . ?
C12 C11 C16 119.0(3) . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 C17 124.3(3) . . ?
C15 C14 C17 116.0(3) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
O1 C16 C15 124.2(3) . . ?
O1 C16 C11 115.9(3) . . ?
C15 C16 C11 119.8(2) . . ?
O7 C17 N1 122.2(3) . . ?
O7 C17 C14 121.5(3) . . ?
N1 C17 C14 116.3(3) . . ?
Cl2 C18 Cl3 109.99(18) . . ?
Cl2 C18 Cl1 110.04(18) . . ?
Cl3 C18 Cl1 110.18(19) . . ?
Cl2 C18 H18 108.9 . . ?
Cl3 C18 H18 108.9 . . ?
Cl1 C18 H18 108.9 . . ?
Cl4 C19 Cl5 111.1(2) . . ?
Cl4 C19 Cl6 109.2(2) . . ?
Cl5 C19 Cl6 109.9(2) . . ?
Cl4 C19 H19 108.9 . . ?
Cl5 C19 H19 108.9 . . ?
Cl6 C19 H19 108.9 . . ?
C17 N1 N2 120.3(3) . . ?
C17 N1 H1N 121(3) . . ?
N2 N1 H1N 118(3) . . ?
N1 N2 H2N 107(3) . . ?
N1 N2 H3N 110(3) . . ?
H2N N2 H3N 108(4) . . ?
C16 O1 C1 117.9(2) . . ?
C3 O2 C2 115.2(2) . . ?
C4 O3 C5 113.0(2) . . ?
C6 O4 C7 112.4(2) . . ?
C9 O5 C8 113.7(2) . . ?
C11 O6 C10 117.2(2) . . ?
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 O1 1.442(4) . ?
C1 C2 1.503(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O2 1.427(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O2 1.424(3) . ?
C3 C4 1.508(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O3 1.412(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O3 1.419(4) . ?
C5 C6 1.499(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O4 1.408(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O4 1.431(4) . ?
C7 C8 1.510(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O5 1.420(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O5 1.413(4) . ?
C9 C10 1.497(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O6 1.430(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O6 1.369(4) . ?
C11 C12 1.385(4) . ?
C11 C16 1.410(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(4) . ?
C14 C17 1.499(4) . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 O1 1.370(3) . ?
C17 O7 1.231(4) . ?
C17 N1 1.335(4) . ?
C18 Cl2 1.750(3) . ?
C18 Cl3 1.752(3) . ?
C18 Cl1 1.754(3) . ?
C18 H18 1.0000 . ?
C19 Cl4 1.731(4) . ?
C19 Cl5 1.744(4) . ?
C19 Cl6 1.753(4) . ?
C19 H19 1.0000 . ?
N1 N2 1.411(4) . ?
N1 H1N 0.70(4) . ?
N2 H2N 0.91(4) . ?
N2 H3N 0.72(4) . ?
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 O3 0.91(4) 2.15(4) 3.056(4) 179(4) 2_557
N2 H3N O5 0.72(4) 2.34(4) 3.045(4) 167(4) 2_557
N1 H1N O2 0.70(4) 2.28(4) 2.899(4) 150(4) 2_557
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 O2 65.7(3) . . . . ?
O2 C3 C4 O3 62.2(3) . . . . ?
O3 C5 C6 O4 -67.0(3) . . . . ?
O4 C7 C8 O5 69.6(3) . . . . ?
O5 C9 C10 O6 -65.6(3) . . . . ?
O6 C11 C12 C13 177.7(3) . . . . ?
C16 C11 C12 C13 -1.7(4) . . . . ?
C11 C12 C13 C14 -1.6(4) . . . . ?
C12 C13 C14 C15 1.7(4) . . . . ?
C12 C13 C14 C17 -176.7(3) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C17 C14 C15 C16 -179.9(2) . . . . ?
C14 C15 C16 O1 175.0(2) . . . . ?
C14 C15 C16 C11 -5.0(4) . . . . ?
O6 C11 C16 O1 5.5(3) . . . . ?
C12 C11 C16 O1 -175.0(2) . . . . ?
O6 C11 C16 C15 -174.5(2) . . . . ?
C12 C11 C16 C15 5.0(4) . . . . ?
C13 C14 C17 O7 157.0(3) . . . . ?
C15 C14 C17 O7 -21.4(4) . . . . ?
C13 C14 C17 N1 -23.6(4) . . . . ?
C15 C14 C17 N1 158.0(3) . . . . ?
O7 C17 N1 N2 -0.8(5) . . . . ?
C14 C17 N1 N2 179.8(3) . . . . ?
C15 C16 O1 C1 -5.7(4) . . . . ?
C11 C16 O1 C1 174.3(2) . . . . ?
C2 C1 O1 C16 -156.7(2) . . . . ?
C4 C3 O2 C2 74.0(4) . . . . ?
C1 C2 O2 C3 161.1(3) . . . . ?
C3 C4 O3 C5 175.8(2) . . . . ?
C6 C5 O3 C4 176.3(2) . . . . ?
C5 C6 O4 C7 174.5(3) . . . . ?
C8 C7 O4 C6 -178.3(3) . . . . ?
C10 C9 O5 C8 -176.5(3) . . . . ?
C7 C8 O5 C9 173.8(3) . . . . ?
C12 C11 O6 C10 9.0(4) . . . . ?
C16 C11 O6 C10 -171.6(2) . . . . ?
C9 C10 O6 C11 -173.8(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653762
