#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:12:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179050 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/12/4301207.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_4301207
loop_
_publ_author_name
'Miloslav Polášek'
'Jan Kotek'
'Petr Hermann'
'Ivana Císařová'
'Koen Binnemans'
'Ivan Lukeš'
_publ_section_title
;
Lanthanide(III) Complexes of Pyridine-N-Oxide Analogues of DOTA in Solution
and in the Solid State. A New Kind of Isomerism in Complexes of DOTA-like
Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              466
_journal_page_last               475
_journal_paper_doi               10.1021/ic801597z
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C20 H28 N5 O7 Tm, 3(H2 O)'
_chemical_formula_sum            'C20 H34 N5 O10 Tm'
_chemical_formula_weight         673.45
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.7654(12)
_cell_angle_beta                 86.6648(15)
_cell_angle_gamma                89.6355(16)
_cell_formula_units_Z            2
_cell_length_a                   7.31450(10)
_cell_length_b                   10.6758(3)
_cell_length_c                   15.7482(4)
_cell_measurement_reflns_used    22733
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1215.01(5)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21850
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.716
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_correction_T_min  0.214
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.084
_refine_diff_density_min         -2.346
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0056(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0299
_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)+(0.0053P)²+4.9089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                5381
_reflns_number_total             5539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801597z_si_002_2.cif
_cod_data_source_block           tmmil
_cod_database_code               4301207
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
Tm1 Tm -0.03373(2) 0.154172(16) 0.200255(10) 0.01358(7) Uani 1 1 d . . .
N1 N 0.2587(5) 0.0361(3) 0.2468(2) 0.0168(7) Uani 1 1 d . . .
C2 C 0.2921(6) 0.0622(4) 0.3355(3) 0.0204(8) Uani 1 1 d . . .
H21 H 0.4198 0.0394 0.3487 0.024 Uiso 1 1 calc R . .
H22 H 0.2094 0.0087 0.3776 0.024 Uiso 1 1 calc R . .
C3 C 0.2599(6) 0.2001(4) 0.3444(3) 0.0217(9) Uani 1 1 d . . .
H31 H 0.2926 0.2145 0.4024 0.026 Uiso 1 1 calc R . .
H32 H 0.3423 0.2530 0.3018 0.026 Uiso 1 1 calc R . .
N4 N 0.0694(5) 0.2415(3) 0.3318(2) 0.0168(7) Uani 1 1 d . . .
C5 C 0.0578(6) 0.3816(4) 0.3194(3) 0.0193(8) Uani 1 1 d . . .
H51 H 0.1298 0.4148 0.3626 0.023 Uiso 1 1 calc R . .
H52 H -0.0714 0.4071 0.3287 0.023 Uiso 1 1 calc R . .
C6 C 0.1289(6) 0.4395(4) 0.2302(3) 0.0183(8) Uani 1 1 d . . .
H61 H 0.1145 0.5326 0.2243 0.022 Uiso 1 1 calc R . .
H62 H 0.2612 0.4209 0.2230 0.022 Uiso 1 1 calc R . .
N7 N 0.0310(4) 0.3906(3) 0.1610(2) 0.0154(7) Uani 1 1 d . . .
C8 C 0.1440(6) 0.4162(4) 0.0791(3) 0.0193(8) Uani 1 1 d . . .
H81 H 0.1996 0.5014 0.0741 0.023 Uiso 1 1 calc R . .
H82 H 0.0647 0.4154 0.0303 0.023 Uiso 1 1 calc R . .
C9 C 0.2931(6) 0.3192(4) 0.0743(3) 0.0195(8) Uani 1 1 d . . .
H91 H 0.3672 0.3399 0.0195 0.023 Uiso 1 1 calc R . .
H92 H 0.3747 0.3220 0.1220 0.023 Uiso 1 1 calc R . .
N10 N 0.2157(4) 0.1890(3) 0.0799(2) 0.0160(7) Uani 1 1 d . . .
C11 C 0.3679(6) 0.0963(4) 0.0945(3) 0.0194(8) Uani 1 1 d . . .
H111 H 0.4760 0.1256 0.0563 0.023 Uiso 1 1 calc R . .
H112 H 0.3296 0.0131 0.0806 0.023 Uiso 1 1 calc R . .
C12 C 0.4182(5) 0.0825(4) 0.1876(3) 0.0188(8) Uani 1 1 d . . .
H121 H 0.5210 0.0222 0.1964 0.023 Uiso 1 1 calc R . .
H122 H 0.4588 0.1654 0.2010 0.023 Uiso 1 1 calc R . .
C20 C 0.2518(6) -0.1039(4) 0.2476(3) 0.0213(8) Uani 1 1 d . . .
H201 H 0.2832 -0.1215 0.1885 0.026 Uiso 1 1 calc R . .
H202 H 0.3486 -0.1426 0.2843 0.026 Uiso 1 1 calc R . .
C21 C 0.0763(6) -0.1692(4) 0.2780(3) 0.0195(8) Uani 1 1 d . . .
N22 N -0.0694(5) -0.1424(3) 0.2292(2) 0.0175(7) Uani 1 1 d . . .
O22N O -0.0617(4) -0.0451(3) 0.16523(18) 0.0193(6) Uani 1 1 d . . .
C23 C -0.2265(6) -0.2088(4) 0.2451(3) 0.0241(9) Uani 1 1 d . . .
H231 H -0.3238 -0.1908 0.2079 0.029 Uiso 1 1 calc R . .
C24 C -0.2480(7) -0.3026(5) 0.3147(3) 0.0301(10) Uani 1 1 d . . .
H241 H -0.3591 -0.3493 0.3256 0.036 Uiso 1 1 calc R . .
C25 C -0.1053(7) -0.3278(5) 0.3686(3) 0.0319(11) Uani 1 1 d . . .
H251 H -0.1193 -0.3894 0.4184 0.038 Uiso 1 1 calc R . .
C26 C 0.0581(7) -0.2624(4) 0.3491(3) 0.0258(9) Uani 1 1 d . . .
H261 H 0.1582 -0.2815 0.3845 0.031 Uiso 1 1 calc R . .
C30 C -0.0522(6) 0.1880(4) 0.4073(3) 0.0240(9) Uani 1 1 d . . .
H301 H -0.1423 0.2533 0.4201 0.029 Uiso 1 1 calc R . .
H302 H 0.0230 0.1685 0.4578 0.029 Uiso 1 1 calc R . .
C31 C -0.1545(6) 0.0701(4) 0.3958(3) 0.0197(8) Uani 1 1 d . . .
O311 O -0.1480(4) 0.0366(3) 0.32134(18) 0.0189(6) Uani 1 1 d . . .
O312 O -0.2441(4) 0.0131(3) 0.45978(19) 0.0254(7) Uani 1 1 d . . .
C40 C -0.1493(6) 0.4526(4) 0.1516(3) 0.0206(8) Uani 1 1 d . . .
H401 H -0.1853 0.4533 0.0919 0.025 Uiso 1 1 calc R . .
H402 H -0.1385 0.5416 0.1617 0.025 Uiso 1 1 calc R . .
C41 C -0.2980(6) 0.3875(4) 0.2131(3) 0.0210(8) Uani 1 1 d . . .
O411 O -0.2751(4) 0.2715(3) 0.24166(19) 0.0195(6) Uani 1 1 d . . .
O412 O -0.4378(4) 0.4499(3) 0.2289(3) 0.0366(9) Uani 1 1 d . . .
C50 C 0.1299(6) 0.1747(5) -0.0008(2) 0.0225(9) Uani 1 1 d . . .
H501 H 0.1386 0.0851 -0.0101 0.027 Uiso 1 1 calc R . .
H502 H 0.1990 0.2263 -0.0493 0.027 Uiso 1 1 calc R . .
C51 C -0.0708(6) 0.2149(4) -0.0008(3) 0.0189(8) Uani 1 1 d . . .
O511 O -0.1605(4) 0.2002(3) 0.07271(18) 0.0212(6) Uani 1 1 d . . .
O512 O -0.1363(5) 0.2560(3) -0.07016(19) 0.0288(7) Uani 1 1 d . . .
O1W O 0.5129(4) 0.3078(3) 0.8717(2) 0.0322(8) Uani 1 1 d . . .
H11W H 0.4983 0.3791 0.8413 0.039 Uiso 1 1 d R . .
H12W H 0.6262 0.2910 0.8812 0.039 Uiso 1 1 d R . .
O2W O 0.5172(5) 0.1760(3) 0.5378(2) 0.0311(7) Uani 1 1 d . . .
H21W H 0.5924 0.1321 0.5161 0.037 Uiso 1 1 d R . .
H22W H 0.4268 0.1371 0.5547 0.037 Uiso 1 1 d R . .
O3WA O 0.3438(11) 0.5848(8) 0.4977(6) 0.0316(19) Uani 0.40 1 d P . .
O3WB O 0.4270(12) 0.5903(7) 0.5728(5) 0.0290(19) Uani 0.40 1 d P . .
O3WC O 0.597(2) 0.4896(14) 0.6242(10) 0.021(3) Uani 0.20 1 d P . .
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'
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
_geom_angle_publ_flag
O311 Tm1 O511 128.90(11) . . ?
O311 Tm1 O411 77.01(10) . . ?
O511 Tm1 O411 81.18(11) . . ?
O311 Tm1 O22N 75.05(10) . . ?
O511 Tm1 O22N 80.02(11) . . ?
O411 Tm1 O22N 123.73(10) . . ?
O311 Tm1 N10 148.75(11) . . ?
O511 Tm1 N10 70.07(10) . . ?
O411 Tm1 N10 134.02(11) . . ?
O22N Tm1 N10 86.37(10) . . ?
O311 Tm1 N4 69.51(11) . . ?
O511 Tm1 N4 145.66(11) . . ?
O411 Tm1 N4 75.43(11) . . ?
O22N Tm1 N4 134.08(11) . . ?
N10 Tm1 N4 109.85(10) . . ?
O311 Tm1 N7 132.52(10) . . ?
O511 Tm1 N7 77.58(11) . . ?
O411 Tm1 N7 68.76(10) . . ?
O22N Tm1 N7 152.08(10) . . ?
N10 Tm1 N7 70.48(10) . . ?
N4 Tm1 N7 70.72(11) . . ?
O311 Tm1 N1 80.96(11) . . ?
O511 Tm1 N1 132.96(10) . . ?
O411 Tm1 N1 145.71(10) . . ?
O22N Tm1 N1 74.06(11) . . ?
N10 Tm1 N1 69.74(11) . . ?
N4 Tm1 N1 72.38(10) . . ?
N7 Tm1 N1 110.28(11) . . ?
C12 N1 C20 106.1(3) . . ?
C12 N1 C2 109.2(3) . . ?
C20 N1 C2 108.6(3) . . ?
C12 N1 Tm1 110.5(2) . . ?
C20 N1 Tm1 114.7(2) . . ?
C2 N1 Tm1 107.5(2) . . ?
N1 C2 C3 111.6(3) . . ?
N1 C2 H21 109.3 . . ?
C3 C2 H21 109.3 . . ?
N1 C2 H22 109.3 . . ?
C3 C2 H22 109.3 . . ?
H21 C2 H22 108.0 . . ?
N4 C3 C2 113.6(3) . . ?
N4 C3 H31 108.8 . . ?
C2 C3 H31 108.8 . . ?
N4 C3 H32 108.8 . . ?
C2 C3 H32 108.8 . . ?
H31 C3 H32 107.7 . . ?
C3 N4 C5 110.5(3) . . ?
C3 N4 C30 110.2(3) . . ?
C5 N4 C30 109.7(3) . . ?
C3 N4 Tm1 107.5(2) . . ?
C5 N4 Tm1 110.7(2) . . ?
C30 N4 Tm1 108.2(2) . . ?
N4 C5 C6 112.0(3) . . ?
N4 C5 H51 109.2 . . ?
C6 C5 H51 109.2 . . ?
N4 C5 H52 109.2 . . ?
C6 C5 H52 109.2 . . ?
H51 C5 H52 107.9 . . ?
N7 C6 C5 112.5(3) . . ?
N7 C6 H61 109.1 . . ?
C5 C6 H61 109.1 . . ?
N7 C6 H62 109.1 . . ?
C5 C6 H62 109.1 . . ?
H61 C6 H62 107.8 . . ?
C40 N7 C8 110.0(3) . . ?
C40 N7 C6 110.1(3) . . ?
C8 N7 C6 109.1(3) . . ?
C40 N7 Tm1 106.2(2) . . ?
C8 N7 Tm1 110.7(2) . . ?
C6 N7 Tm1 110.7(2) . . ?
N7 C8 C9 111.4(3) . . ?
N7 C8 H81 109.4 . . ?
C9 C8 H81 109.4 . . ?
N7 C8 H82 109.4 . . ?
C9 C8 H82 109.4 . . ?
H81 C8 H82 108.0 . . ?
N10 C9 C8 111.4(3) . . ?
N10 C9 H91 109.3 . . ?
C8 C9 H91 109.3 . . ?
N10 C9 H92 109.3 . . ?
C8 C9 H92 109.3 . . ?
H91 C9 H92 108.0 . . ?
C50 N10 C11 110.0(3) . . ?
C50 N10 C9 109.9(3) . . ?
C11 N10 C9 108.3(3) . . ?
C50 N10 Tm1 107.2(2) . . ?
C11 N10 Tm1 111.7(2) . . ?
C9 N10 Tm1 109.7(2) . . ?
N10 C11 C12 110.1(3) . . ?
N10 C11 H111 109.6 . . ?
C12 C11 H111 109.6 . . ?
N10 C11 H112 109.6 . . ?
C12 C11 H112 109.6 . . ?
H111 C11 H112 108.2 . . ?
N1 C12 C11 110.9(3) . . ?
N1 C12 H121 109.5 . . ?
C11 C12 H121 109.5 . . ?
N1 C12 H122 109.5 . . ?
C11 C12 H122 109.5 . . ?
H121 C12 H122 108.1 . . ?
C21 C20 N1 117.3(3) . . ?
C21 C20 H201 108.0 . . ?
N1 C20 H201 108.0 . . ?
C21 C20 H202 108.0 . . ?
N1 C20 H202 108.0 . . ?
H201 C20 H202 107.2 . . ?
N22 C21 C26 118.7(4) . . ?
N22 C21 C20 117.4(4) . . ?
C26 C21 C20 123.7(4) . . ?
O22N N22 C23 118.3(4) . . ?
O22N N22 C21 120.1(3) . . ?
C23 N22 C21 121.6(4) . . ?
N22 O22N Tm1 117.9(2) . . ?
N22 C23 C24 120.9(4) . . ?
N22 C23 H231 119.5 . . ?
C24 C23 H231 119.5 . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 H241 120.5 . . ?
C25 C24 H241 120.5 . . ?
C26 C25 C24 119.4(5) . . ?
C26 C25 H251 120.3 . . ?
C24 C25 H251 120.3 . . ?
C25 C26 C21 120.3(5) . . ?
C25 C26 H261 119.8 . . ?
C21 C26 H261 119.8 . . ?
N4 C30 C31 114.7(3) . . ?
N4 C30 H301 108.6 . . ?
C31 C30 H301 108.6 . . ?
N4 C30 H302 108.6 . . ?
C31 C30 H302 108.6 . . ?
H301 C30 H302 107.6 . . ?
O312 C31 O311 124.2(4) . . ?
O312 C31 C30 117.8(4) . . ?
O311 C31 C30 118.0(4) . . ?
C31 O311 Tm1 125.2(3) . . ?
N7 C40 C41 112.9(3) . . ?
N7 C40 H401 109.0 . . ?
C41 C40 H401 109.0 . . ?
N7 C40 H402 109.0 . . ?
C41 C40 H402 109.0 . . ?
H401 C40 H402 107.8 . . ?
O412 C41 O411 124.6(4) . . ?
O412 C41 C40 117.8(4) . . ?
O411 C41 C40 117.4(4) . . ?
C41 O411 Tm1 124.0(3) . . ?
N10 C50 C51 113.2(3) . . ?
N10 C50 H501 108.9 . . ?
C51 C50 H501 108.9 . . ?
N10 C50 H502 108.9 . . ?
C51 C50 H502 108.9 . . ?
H501 C50 H502 107.8 . . ?
O512 C51 O511 124.9(4) . . ?
O512 C51 C50 118.9(4) . . ?
O511 C51 C50 116.2(4) . . ?
C51 O511 Tm1 124.8(3) . . ?
H11W O1W H12W 113.1 . . ?
H21W O2W H22W 111.3 . . ?
O3WA O3WB O3WC 130.3(7) . . ?
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
Tm1 O311 2.248(3) . ?
Tm1 O511 2.250(3) . ?
Tm1 O411 2.277(3) . ?
Tm1 O22N 2.287(3) . ?
Tm1 N10 2.543(3) . ?
Tm1 N4 2.544(3) . ?
Tm1 N7 2.551(3) . ?
Tm1 N1 2.566(3) . ?
N1 C12 1.490(5) . ?
N1 C20 1.495(5) . ?
N1 C2 1.497(5) . ?
C2 C3 1.515(6) . ?
C2 H21 0.9900 . ?
C2 H22 0.9900 . ?
C3 N4 1.475(5) . ?
C3 H31 0.9900 . ?
C3 H32 0.9900 . ?
N4 C5 1.483(5) . ?
N4 C30 1.491(5) . ?
C5 C6 1.514(5) . ?
C5 H51 0.9900 . ?
C5 H52 0.9900 . ?
C6 N7 1.494(5) . ?
C6 H61 0.9900 . ?
C6 H62 0.9900 . ?
N7 C40 1.478(5) . ?
N7 C8 1.484(5) . ?
C8 C9 1.505(6) . ?
C8 H81 0.9900 . ?
C8 H82 0.9900 . ?
C9 N10 1.493(5) . ?
C9 H91 0.9900 . ?
C9 H92 0.9900 . ?
N10 C50 1.476(5) . ?
N10 C11 1.491(5) . ?
C11 C12 1.519(6) . ?
C11 H111 0.9900 . ?
C11 H112 0.9900 . ?
C12 H121 0.9900 . ?
C12 H122 0.9900 . ?
C20 C21 1.485(6) . ?
C20 H201 0.9900 . ?
C20 H202 0.9900 . ?
C21 N22 1.356(6) . ?
C21 C26 1.388(6) . ?
N22 O22N 1.338(4) . ?
N22 C23 1.346(5) . ?
C23 C24 1.377(7) . ?
C23 H231 0.9500 . ?
C24 C25 1.384(8) . ?
C24 H241 0.9500 . ?
C25 C26 1.384(7) . ?
C25 H251 0.9500 . ?
C26 H261 0.9500 . ?
C30 C31 1.506(6) . ?
C30 H301 0.9900 . ?
C30 H302 0.9900 . ?
C31 O312 1.252(5) . ?
C31 O311 1.273(5) . ?
C40 C41 1.516(6) . ?
C40 H401 0.9900 . ?
C40 H402 0.9900 . ?
C41 O412 1.249(5) . ?
C41 O411 1.269(5) . ?
C50 C51 1.527(6) . ?
C50 H501 0.9900 . ?
C50 H502 0.9900 . ?
C51 O512 1.239(5) . ?
C51 O511 1.287(5) . ?
O1W H11W 0.8487 . ?
O1W H12W 0.8642 . ?
O2W H21W 0.8126 . ?
O2W H22W 0.7955 . ?
O3WA O3WB 1.370(13) . ?
O3WB O3WC 1.790(18) . ?
