#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:21:09 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/59/7045963.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_7045963
loop_
_publ_author_name
'Gavrikov, Andrey V.'
'Efimov, Nikolay N.'
'Ilyukhin, Andrey B.'
'Dobrokhotova, Zhanna V.'
'Novotortsev, Vladimir M.'
_publ_section_title
;
 Yb³⁺ can be much better than Dy³⁺: SMM properties
 and controllable self-assembly of novel lanthanide
 3,5-dinitrobenzoate-acetylacetonate complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6199
_journal_page_last               6209
_journal_paper_doi               10.1039/c8dt00624e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C38 H50 N4 O24 Tm2'
_chemical_formula_sum            'C38 H50 N4 O24 Tm2'
_chemical_formula_weight         1284.68
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-05-20T08:42:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-06-08 deposited with the CCDC.
2018-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                69.2020(10)
_cell_angle_beta                 89.3350(10)
_cell_angle_gamma                74.1100(10)
_cell_formula_units_Z            1
_cell_length_a                   8.1770(4)
_cell_length_b                   12.1187(6)
_cell_length_c                   13.2254(6)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      2.6
_cell_volume                     1173.00(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31341
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.163
_diffrn_reflns_theta_min         2.602
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.847
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         8546
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0539
_reflns_Friedel_coverage         0
_reflns_number_gt                7578
_reflns_number_total             8546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00624e2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7045960--7045964.cif.'
_cod_database_code               7045963
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.27430(2) -0.12914(2) 0.45487(2) 0.01845(3) Uani 1 1 d . . . . .
O1 O 0.08354(19) 0.05267(13) 0.34370(12) 0.0293(3) Uani 1 1 d . . . . .
O2 O -0.16783(19) 0.15583(14) 0.37862(12) 0.0286(3) Uani 1 1 d . . . . .
O3 O 0.1924(3) 0.1637(2) -0.04393(17) 0.0727(8) Uani 1 1 d . . . . .
O4 O 0.1213(3) 0.3603(3) -0.14008(16) 0.0662(7) Uani 1 1 d . . . . .
O5 O -0.4715(3) 0.55558(18) 0.09894(17) 0.0535(5) Uani 1 1 d . . . . .
O6 O -0.3476(3) 0.62927(18) -0.04409(17) 0.0597(6) Uani 1 1 d . . . . .
O7 O 0.53393(17) -0.20766(13) 0.56179(11) 0.0241(3) Uani 1 1 d . . . . .
O8 O 0.32870(19) -0.33667(13) 0.52425(13) 0.0291(3) Uani 1 1 d . . . . .
O9 O 0.45709(18) -0.03176(14) 0.34337(11) 0.0257(3) Uani 1 1 d . . . . .
O10 O 0.2764(2) -0.17555(15) 0.30394(12) 0.0302(3) Uani 1 1 d . . . . .
N1 N 0.1147(3) 0.2705(3) -0.05961(17) 0.0480(6) Uani 1 1 d . . . . .
N2 N -0.3589(3) 0.54628(19) 0.03973(17) 0.0402(5) Uani 1 1 d . . . . .
C1 C -0.0530(2) 0.13756(17) 0.31880(15) 0.0194(3) Uani 1 1 d . . . . .
C2 C -0.0814(2) 0.22996(17) 0.20249(14) 0.0183(3) Uani 1 1 d . . . . .
C3 C 0.0253(3) 0.20558(19) 0.12592(16) 0.0235(4) Uani 1 1 d . . . . .
H3A H 0.112347 0.129466 0.143981 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0019(3) 0.2949(2) 0.02238(16) 0.0295(5) Uani 1 1 d . . . . .
C5 C -0.1202(3) 0.4074(2) -0.00766(17) 0.0317(5) Uani 1 1 d . . . . .
H5A H -0.1313 0.468384 -0.078302 0.038 Uiso 1 1 calc R U . . .
C6 C -0.2253(3) 0.42669(19) 0.07000(17) 0.0280(4) Uani 1 1 d . . . . .
C7 C -0.2109(2) 0.34081(18) 0.17437(15) 0.0219(4) Uani 1 1 d . . . . .
H7A H -0.287346 0.357085 0.225411 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7784(3) -0.3197(2) 0.6876(2) 0.0388(6) Uani 1 1 d . . . . .
H8A H 0.749676 -0.265822 0.729616 0.058 Uiso 1 1 calc R U . . .
H8B H 0.857196 -0.292072 0.634526 0.058 Uiso 1 1 calc R U . . .
H8C H 0.832723 -0.404578 0.736759 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6175(3) -0.31429(19) 0.62885(16) 0.0250(4) Uani 1 1 d . . . . .
C10 C 0.5698(3) -0.4209(2) 0.65110(18) 0.0302(5) Uani 1 1 d . . . . .
H10A H 0.638055 -0.494418 0.70532 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4264(3) -0.42701(18) 0.59829(17) 0.0252(4) Uani 1 1 d . . . . .
C12 C 0.3849(3) -0.5477(2) 0.6319(2) 0.0347(5) Uani 1 1 d . . . . .
H12A H 0.318516 -0.549397 0.571555 0.052 Uiso 1 1 calc R U . . .
H12B H 0.318058 -0.5568 0.6948 0.052 Uiso 1 1 calc R U . . .
H12C H 0.491137 -0.615486 0.651263 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5951(4) 0.0764(3) 0.1987(2) 0.0470(7) Uani 1 1 d . . . . .
H13A H 0.577263 0.110696 0.119202 0.071 Uiso 1 1 calc R U . . .
H13B H 0.71534 0.029529 0.221725 0.071 Uiso 1 1 calc R U . . .
H13C H 0.564722 0.143639 0.226522 0.071 Uiso 1 1 calc R U . . .
C14 C 0.4834(3) -0.0084(2) 0.24334(17) 0.0299(5) Uani 1 1 d . . . . .
C15 C 0.4185(3) -0.0542(2) 0.17554(18) 0.0360(5) Uani 1 1 d . . . . .
H15A H 0.44252 -0.028181 0.101691 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3205(3) -0.1360(2) 0.20884(18) 0.0310(5) Uani 1 1 d . . . . .
C17 C 0.2600(4) -0.1812(3) 0.1277(2) 0.0478(7) Uani 1 1 d . . . . .
H17A H 0.231626 -0.258033 0.166425 0.072 Uiso 1 1 calc R U . . .
H17B H 0.350571 -0.196006 0.080915 0.072 Uiso 1 1 calc R U . . .
H17C H 0.158317 -0.118793 0.08317 0.072 Uiso 1 1 calc R U . . .
O11 O 0.30398(16) 0.03187(12) 0.51475(11) 0.0200(3) Uani 1 1 d . . . . .
H1 H 0.365841 0.013761 0.573082 0.024 Uiso 1 1 d R U . . .
H2 H 0.345821 0.083311 0.472705 0.024 Uiso 1 1 d R U . . .
O12 O 0.00209(19) -0.17120(14) 0.44130(13) 0.0291(3) Uani 1 1 d D . . . .
H3 H -0.084001 -0.112866 0.462012 0.035 Uiso 1 1 d R U . A .
C18 C -0.0687(5) -0.2159(4) 0.3691(4) 0.0333(9) Uani 0.57 1 d D . P A 1
H18A H -0.051045 -0.169832 0.293349 0.04 Uiso 0.57 1 calc R U P A 1
H18B H -0.193269 -0.199945 0.374467 0.04 Uiso 0.57 1 calc R U P A 1
C19 C 0.0109(7) -0.3504(5) 0.3952(5) 0.0466(13) Uani 0.57 1 d D . P A 1
H19A H -0.040648 -0.376676 0.344526 0.07 Uiso 0.57 1 calc R U P A 1
H19B H 0.133915 -0.366381 0.388589 0.07 Uiso 0.57 1 calc R U P A 1
H19C H -0.008283 -0.396488 0.469692 0.07 Uiso 0.57 1 calc R U P A 1
C182 C -0.0181(14) -0.2757(10) 0.4188(10) 0.029(2) Uiso 0.25 1 d D . P A 2
H18C H -0.063691 -0.329147 0.480935 0.035 Uiso 0.25 1 calc R U P A 2
H18D H 0.093516 -0.325119 0.40703 0.035 Uiso 0.25 1 calc R U P A 2
C192 C -0.1383(15) -0.2271(11) 0.3202(9) 0.048(3) Uiso 0.25 1 d D . P A 2
H19D H -0.154459 -0.29589 0.302962 0.072 Uiso 0.25 1 calc R U P A 2
H19E H -0.248307 -0.178594 0.332879 0.072 Uiso 0.25 1 calc R U P A 2
H19F H -0.091724 -0.174582 0.259267 0.072 Uiso 0.25 1 calc R U P A 2
C183 C -0.0465(19) -0.2740(11) 0.4454(11) 0.026(3) Uiso 0.18 1 d D . P A 3
H18E H -0.1706 -0.257939 0.45277 0.031 Uiso 0.18 1 calc R U P A 3
H18F H 0.013994 -0.345289 0.510505 0.031 Uiso 0.18 1 calc R U P A 3
C193 C -0.008(4) -0.307(2) 0.3447(17) 0.073(8) Uiso 0.18 1 d D . P A 3
H19G H -0.044129 -0.379615 0.351583 0.11 Uiso 0.18 1 calc R U P A 3
H19H H -0.069192 -0.237393 0.280017 0.11 Uiso 0.18 1 calc R U P A 3
H19I H 0.115449 -0.324765 0.337767 0.11 Uiso 0.18 1 calc R U P A 3
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 '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
O10 Tm1 O8 77.57(6) . .
O10 Tm1 O2 145.47(6) . 2_556
O8 Tm1 O2 79.66(6) . 2_556
O10 Tm1 O1 82.42(6) . .
O8 Tm1 O1 144.22(6) . .
O2 Tm1 O1 102.08(5) 2_556 .
O10 Tm1 O7 115.22(5) . .
O8 Tm1 O7 73.30(5) . .
O2 Tm1 O7 82.01(5) 2_556 .
O1 Tm1 O7 142.48(5) . .
O10 Tm1 O9 73.45(5) . .
O8 Tm1 O9 122.31(5) . .
O2 Tm1 O9 141.07(5) 2_556 .
O1 Tm1 O9 78.62(5) . .
O7 Tm1 O9 75.76(5) . .
O10 Tm1 O11 141.09(5) . .
O8 Tm1 O11 137.96(5) . .
O2 Tm1 O11 70.66(5) 2_556 .
O1 Tm1 O11 72.79(5) . .
O7 Tm1 O11 73.66(5) . .
O9 Tm1 O11 72.60(5) . .
O10 Tm1 O12 75.31(5) . .
O8 Tm1 O12 73.50(5) . .
O2 Tm1 O12 73.53(5) 2_556 .
O1 Tm1 O12 72.89(5) . .
O7 Tm1 O12 141.59(5) . .
O9 Tm1 O12 139.90(5) . .
O11 Tm1 O12 122.72(5) . .
O10 Tm1 Tm1 120.54(4) . 2_556
O8 Tm1 Tm1 117.73(4) . 2_556
O2 Tm1 Tm1 51.43(4) 2_556 2_556
O1 Tm1 Tm1 50.86(4) . 2_556
O7 Tm1 Tm1 124.23(4) . 2_556
O9 Tm1 Tm1 119.96(4) . 2_556
O11 Tm1 Tm1 63.91(3) . 2_556
O12 Tm1 Tm1 58.83(4) . 2_556
C1 O1 Tm1 155.25(14) . .
C1 O2 Tm1 153.50(14) . 2_556
C9 O7 Tm1 134.52(14) . .
C11 O8 Tm1 137.90(15) . .
C14 O9 Tm1 133.52(14) . .
C16 O10 Tm1 137.30(16) . .
O3 N1 O4 125.0(2) . .
O3 N1 C4 117.8(2) . .
O4 N1 C4 117.2(2) . .
O5 N2 O6 124.6(2) . .
O5 N2 C6 118.0(2) . .
O6 N2 C6 117.4(2) . .
O2 C1 O1 127.29(18) . .
O2 C1 C2 116.50(17) . .
O1 C1 C2 116.21(17) . .
C3 C2 C7 120.23(17) . .
C3 C2 C1 120.04(17) . .
C7 C2 C1 119.69(17) . .
C4 C3 C2 118.46(19) . .
C4 C3 H3A 120.8 . .
C2 C3 H3A 120.8 . .
C5 C4 C3 123.2(2) . .
C5 C4 N1 117.7(2) . .
C3 C4 N1 119.0(2) . .
C6 C5 C4 116.40(19) . .
C6 C5 H5A 121.8 . .
C4 C5 H5A 121.8 . .
C5 C6 C7 123.4(2) . .
C5 C6 N2 117.64(19) . .
C7 C6 N2 118.9(2) . .
C6 C7 C2 118.23(18) . .
C6 C7 H7A 120.9 . .
C2 C7 H7A 120.9 . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O7 C9 C10 125.0(2) . .
O7 C9 C8 115.68(19) . .
C10 C9 C8 119.30(19) . .
C9 C10 C11 123.88(19) . .
C9 C10 H10A 118.1 . .
C11 C10 H10A 118.1 . .
O8 C11 C10 123.74(19) . .
O8 C11 C12 117.4(2) . .
C10 C11 C12 118.88(19) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O9 C14 C15 125.0(2) . .
O9 C14 C13 115.7(2) . .
C15 C14 C13 119.3(2) . .
C14 C15 C16 124.1(2) . .
C14 C15 H15A 118 . .
C16 C15 H15A 118 . .
O10 C16 C15 124.3(2) . .
O10 C16 C17 116.6(2) . .
C15 C16 C17 119.1(2) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
Tm1 O11 H1 120.3 . .
Tm1 O11 H2 116 . .
H1 O11 H2 99.2 . .
C183 O12 Tm1 134.9(6) . .
C18 O12 Tm1 132.46(19) . .
C182 O12 Tm1 124.5(5) . .
C183 O12 H3 113.4 . .
C18 O12 H3 112.4 . .
C182 O12 H3 127.1 . .
Tm1 O12 H3 107.9 . .
O12 C18 C19 112.2(4) . .
O12 C18 H18A 109.2 . .
C19 C18 H18A 109.2 . .
O12 C18 H18B 109.2 . .
C19 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O12 C182 C192 107.6(9) . .
O12 C182 H18C 110.2 . .
C192 C182 H18C 110.2 . .
O12 C182 H18D 110.2 . .
C192 C182 H18D 110.2 . .
H18C C182 H18D 108.5 . .
C182 C192 H19D 109.5 . .
C182 C192 H19E 109.5 . .
H19D C192 H19E 109.5 . .
C182 C192 H19F 109.5 . .
H19D C192 H19F 109.5 . .
H19E C192 H19F 109.5 . .
O12 C183 C193 112.7(13) . .
O12 C183 H18E 109 . .
C193 C183 H18E 109 . .
O12 C183 H18F 109 . .
C193 C183 H18F 109 . .
H18E C183 H18F 107.8 . .
C183 C193 H19G 109.5 . .
C183 C193 H19H 109.5 . .
H19G C193 H19H 109.5 . .
C183 C193 H19I 109.5 . .
H19G C193 H19I 109.5 . .
H19H C193 H19I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm1 O10 2.2565(15) .
Tm1 O8 2.2634(15) .
Tm1 O2 2.3057(14) 2_556
Tm1 O1 2.3065(14) .
Tm1 O7 2.3281(14) .
Tm1 O9 2.3409(14) .
Tm1 O11 2.4196(14) .
Tm1 O12 2.4376(15) .
Tm1 Tm1 5.1171(2) 2_556
O1 C1 1.246(2) .
O2 C1 1.245(2) .
O3 N1 1.219(3) .
O4 N1 1.236(3) .
O5 N2 1.209(3) .
O6 N2 1.227(3) .
O7 C9 1.281(2) .
O8 C11 1.254(2) .
O9 C14 1.280(2) .
O10 C16 1.264(3) .
N1 C4 1.473(3) .
N2 C6 1.478(3) .
C1 C2 1.522(2) .
C2 C3 1.387(3) .
C2 C7 1.393(3) .
C3 C4 1.387(3) .
C3 H3A 0.95 .
C4 C5 1.375(3) .
C5 C6 1.374(3) .
C5 H5A 0.95 .
C6 C7 1.385(3) .
C7 H7A 0.95 .
C8 C9 1.510(3) .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 C10 1.383(3) .
C10 C11 1.404(3) .
C10 H10A 0.95 .
C11 C12 1.502(3) .
C12 H12A 0.98 .
C12 H12B 0.98 .
C12 H12C 0.98 .
C13 C14 1.519(3) .
C13 H13A 0.98 .
C13 H13B 0.98 .
C13 H13C 0.98 .
C14 C15 1.386(4) .
C15 C16 1.391(4) .
C15 H15A 0.95 .
C16 C17 1.508(4) .
C17 H17A 0.98 .
C17 H17B 0.98 .
C17 H17C 0.98 .
O11 H1 0.8527 .
O11 H2 0.8253 .
O12 C183 1.392(11) .
O12 C18 1.446(4) .
O12 C182 1.450(9) .
O12 H3 0.9648 .
C18 C19 1.492(6) .
C18 H18A 0.99 .
C18 H18B 0.99 .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
C182 C192 1.477(13) .
C182 H18C 0.99 .
C182 H18D 0.99 .
C192 H19D 0.98 .
C192 H19E 0.98 .
C192 H19F 0.98 .
C183 C193 1.527(16) .
C183 H18E 0.99 .
C183 H18F 0.99 .
C193 H19G 0.98 .
C193 H19H 0.98 .
C193 H19I 0.98 .
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
C12 H12C O10 0.98 2.59 3.548(3) 166.1 2_646
O11 H1 O9 0.85 1.94 2.724(2) 153.2 2_656
O11 H2 O7 0.83 1.94 2.7025(19) 153.5 2_656
O12 H3 O11 0.96 1.88 2.793(2) 157.3 2_556
