#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:37:27 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301068 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/37/7063729.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_7063729
loop_
_publ_author_name
'Slobodskaia, Serafima S.'
'Efimov, Nikolay N.'
'Galkina, Alina S.'
'Tsebrikova, Galina S.'
'Ilyukhin, Andrey B.'
'Ivanova, Irina S.'
'Baulin, Vladimir E.'
'Tsivadze, Aslan Yu.'
_publ_section_title
;
 Magnetic properties of 3D lanthanide complexes with
 1,3-bis(diphenylphosphoryl)-2-oxapropane: the slow magnetic relaxation of
 Yb3+ compounds
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7451
_journal_page_last               7458
_journal_paper_doi               10.1039/D5NJ00123D
_journal_volume                  49
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C78 H72 Dy0.14 Lu1.86 N6 O27 P6, 3.48(H2 O)'
_chemical_formula_sum            'C78 H78.96 Dy0.14 Lu1.86 N6 O30.48 P6'
_chemical_formula_weight         2122.12
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_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             2022-02-23T11:42:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-11-18 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.2405(13)
_cell_length_b                   26.2405(13)
_cell_length_c                   26.2405(13)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.45
_cell_volume                     18068.3(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-3 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  0.0619
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            150620
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         2.195
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.3132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_description       tetrahedron
_exptl_crystal_F_000             8513
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 1600 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0599
_reflns_Friedel_coverage         0.88
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3518
_reflns_number_total             3763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00123d2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7063724--7063730.cif.'
_cod_original_cell_volume        18068(3)
_cod_database_code               7063729
_shelx_estimated_absorpt_t_min   0.606
_shelx_estimated_absorpt_t_max   0.606
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
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
Lu1 Lu 0.55934(2) 0.44066(2) 0.94066(2) 0.01193(8) Uani 0.93 3 d S T P . .
Dy1 Dy 0.55934(2) 0.44066(2) 0.94066(2) 0.01193(8) Uani 0.07 3 d S T P . .
P1 P 0.51813(4) 0.34922(4) 0.84222(4) 0.01474(18) Uani 1 1 d . . . . .
O1 O 0.53594(11) 0.39358(10) 0.87388(11) 0.0178(5) Uani 1 1 d . . . . .
O2 O 0.5 0.25 0.85217(15) 0.0192(8) Uani 1 2 d S T P . .
O3 O 0.62441(12) 0.47483(12) 0.99936(12) 0.0214(6) Uani 1 1 d . . . . .
O4 O 0.55125(12) 0.45328(12) 1.03059(11) 0.0229(6) Uani 1 1 d . . . . .
O5 O 0.61275(15) 0.47648(14) 1.08182(12) 0.0344(8) Uani 1 1 d . . . . .
N1 N 0.59680(14) 0.46883(14) 1.03863(14) 0.0209(7) Uani 1 1 d . . . . .
C1 C 0.56005(16) 0.33547(14) 0.79040(15) 0.0193(7) Uani 1 1 d . . . . .
C2 C 0.59965(16) 0.29993(16) 0.79591(17) 0.0221(8) Uani 1 1 d . . . . .
H2A H 0.603319 0.281404 0.826793 0.027 Uiso 1 1 calc R U . . .
C3 C 0.63345(19) 0.29201(19) 0.7559(2) 0.0303(10) Uani 1 1 d . . . . .
H3A H 0.660404 0.26811 0.759525 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6279(2) 0.31888(18) 0.71077(19) 0.0319(11) Uani 1 1 d . . . . .
H4A H 0.650951 0.312939 0.683466 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5894(2) 0.3542(2) 0.70506(18) 0.0318(11) Uani 1 1 d . . . . .
H5A H 0.586274 0.372477 0.673983 0.038 Uiso 1 1 calc R U . . .
C6 C 0.55490(18) 0.36319(16) 0.74450(16) 0.0249(9) Uani 1 1 d . . . . .
H6A H 0.52841 0.387553 0.740579 0.03 Uiso 1 1 calc R U . . .
C7 C 0.45610(15) 0.36009(15) 0.81558(16) 0.0190(7) Uani 1 1 d . . . . .
C8 C 0.43777(17) 0.32915(15) 0.77605(16) 0.0218(8) Uani 1 1 d . . . . .
H8A H 0.458305 0.302486 0.762715 0.026 Uiso 1 1 calc R U . . .
C9 C 0.38907(17) 0.33788(17) 0.75648(17) 0.0254(9) Uani 1 1 d . . . . .
H9A H 0.376611 0.317615 0.72919 0.03 Uiso 1 1 calc R U . . .
C10 C 0.35884(17) 0.37626(18) 0.77695(18) 0.0252(9) Uani 1 1 d . . . . .
H10A H 0.325444 0.38156 0.764025 0.03 Uiso 1 1 calc R U . . .
C11 C 0.37680(17) 0.40673(18) 0.81584(17) 0.0266(9) Uani 1 1 d . . . . .
H11A H 0.355769 0.432834 0.82952 0.032 Uiso 1 1 calc R U . . .
C12 C 0.42594(17) 0.39929(16) 0.83520(17) 0.0236(8) Uani 1 1 d . . . . .
H12A H 0.43866 0.42072 0.861454 0.028 Uiso 1 1 calc R U . . .
C13 C 0.51331(16) 0.29297(15) 0.88249(15) 0.0182(8) Uani 1 1 d . . . . .
H13A H 0.546314 0.286726 0.899674 0.022 Uiso 1 1 calc R U . . .
H13B H 0.487058 0.298492 0.909016 0.022 Uiso 1 1 calc R U . . .
O101 O 0.4845(9) 0.2666(8) 0.6474(8) 0.083(6) Uiso 0.3 1 d . . P A 1
O102 O 0.5 0.25 0.6925(9) 0.068(5) Uiso 0.38 2 d S . P B 2
O103 O 0.527(2) 0.252(2) 0.691(3) 0.051(14) Uiso 0.07 1 d . . P C 3
O104 O 0.491(10) 0.5 0.75 0.10(7) Uiso 0.04 2 d S . P D 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'
Lu Lu -0.472 5.8584 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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 Lu1 O1 86.19(11) . 7_665 ?
O1 Lu1 O1 86.19(11) . 10_646 ?
O1 Lu1 O1 86.19(11) 7_665 10_646 ?
O1 Lu1 O4 125.31(10) . 10_646 ?
O1 Lu1 O4 83.47(11) 7_665 10_646 ?
O1 Lu1 O4 145.82(11) 10_646 10_646 ?
O1 Lu1 O4 83.47(11) . 7_665 ?
O1 Lu1 O4 145.82(10) 7_665 7_665 ?
O1 Lu1 O4 125.31(10) 10_646 7_665 ?
O4 Lu1 O4 76.33(11) 10_646 7_665 ?
O1 Lu1 O4 145.82(11) . . ?
O1 Lu1 O4 125.31(10) 7_665 . ?
O1 Lu1 O4 83.47(10) 10_646 . ?
O4 Lu1 O4 76.33(11) 10_646 . ?
O4 Lu1 O4 76.33(11) 7_665 . ?
O1 Lu1 O3 151.89(10) . . ?
O1 Lu1 O3 72.67(10) 7_665 . ?
O1 Lu1 O3 74.36(11) 10_646 . ?
O4 Lu1 O3 71.46(11) 10_646 . ?
O4 Lu1 O3 124.32(10) 7_665 . ?
O4 Lu1 O3 52.81(10) . . ?
O1 Lu1 O3 74.36(11) . 7_665 ?
O1 Lu1 O3 151.88(10) 7_665 7_665 ?
O1 Lu1 O3 72.67(10) 10_646 7_665 ?
O4 Lu1 O3 124.32(10) 10_646 7_665 ?
O4 Lu1 O3 52.81(10) 7_665 7_665 ?
O4 Lu1 O3 71.46(11) . 7_665 ?
O3 Lu1 O3 117.15(4) . 7_665 ?
O1 Lu1 O3 72.67(10) . 10_646 ?
O1 Lu1 O3 74.36(10) 7_665 10_646 ?
O1 Lu1 O3 151.88(10) 10_646 10_646 ?
O4 Lu1 O3 52.81(10) 10_646 10_646 ?
O4 Lu1 O3 71.46(11) 7_665 10_646 ?
O4 Lu1 O3 124.32(10) . 10_646 ?
O3 Lu1 O3 117.15(4) . 10_646 ?
O3 Lu1 O3 117.15(4) 7_665 10_646 ?
O1 Lu1 N1 76.37(10) . 7_665 ?
O1 Lu1 N1 161.34(10) 7_665 7_665 ?
O1 Lu1 N1 99.05(11) 10_646 7_665 ?
O4 Lu1 N1 101.09(11) 10_646 7_665 ?
O4 Lu1 N1 26.48(11) 7_665 7_665 ?
O4 Lu1 N1 73.26(11) . 7_665 ?
O3 Lu1 N1 125.98(10) . 7_665 ?
O3 Lu1 N1 26.39(10) 7_665 7_665 ?
O3 Lu1 N1 93.84(11) 10_646 7_665 ?
O1 Lu1 N1 99.05(11) . 10_646 ?
O1 Lu1 N1 76.37(10) 7_665 10_646 ?
O1 Lu1 N1 161.34(10) 10_646 10_646 ?
O4 Lu1 N1 26.48(11) 10_646 10_646 ?
O4 Lu1 N1 73.26(11) 7_665 10_646 ?
O4 Lu1 N1 101.09(11) . 10_646 ?
O3 Lu1 N1 93.84(11) . 10_646 ?
O3 Lu1 N1 125.98(10) 7_665 10_646 ?
O3 Lu1 N1 26.39(10) 10_646 10_646 ?
N1 Lu1 N1 99.60(9) 7_665 10_646 ?
O1 Lu1 N1 161.34(10) . . ?
O1 Lu1 N1 99.05(11) 7_665 . ?
O1 Lu1 N1 76.37(10) 10_646 . ?
O4 Lu1 N1 73.26(11) 10_646 . ?
O4 Lu1 N1 101.10(11) 7_665 . ?
O4 Lu1 N1 26.48(11) . . ?
O3 Lu1 N1 26.39(10) . . ?
O3 Lu1 N1 93.84(11) 7_665 . ?
O3 Lu1 N1 125.98(10) 10_646 . ?
N1 Lu1 N1 99.60(9) 7_665 . ?
N1 Lu1 N1 99.60(9) 10_646 . ?
O1 P1 C1 112.68(18) . . ?
O1 P1 C7 111.96(18) . . ?
C1 P1 C7 107.11(19) . . ?
O1 P1 C13 109.18(17) . . ?
C1 P1 C13 108.73(19) . . ?
C7 P1 C13 106.99(18) . . ?
P1 O1 Lu1 161.43(18) . . ?
C13 O2 C13 112.0(4) . 26_554 ?
N1 O3 Lu1 93.8(2) . . ?
N1 O4 Lu1 97.1(2) . . ?
O5 N1 O3 122.4(4) . . ?
O5 N1 O4 121.6(4) . . ?
O3 N1 O4 116.0(3) . . ?
O5 N1 Lu1 174.4(3) . . ?
O3 N1 Lu1 59.8(2) . . ?
O4 N1 Lu1 56.41(19) . . ?
C2 C1 C6 120.0(4) . . ?
C2 C1 P1 120.8(3) . . ?
C6 C1 P1 119.1(3) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 118.9(4) . . ?
C5 C6 H6A 120.6 . . ?
C1 C6 H6A 120.6 . . ?
C12 C7 C8 120.3(4) . . ?
C12 C7 P1 119.2(3) . . ?
C8 C7 P1 120.5(3) . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9A 120 . . ?
C8 C9 H9A 120 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C7 C12 C11 119.4(4) . . ?
C7 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
O2 C13 P1 109.6(3) . . ?
O2 C13 H13A 109.8 . . ?
P1 C13 H13A 109.8 . . ?
O2 C13 H13B 109.8 . . ?
P1 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
O101 O101 O101 65.7(8) 26_554 39_455 ?
O101 O101 O101 65.7(8) 26_554 16_546 ?
O101 O101 O101 48.6(15) 39_455 16_546 ?
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
Lu1 O1 2.230(3) . ?
Lu1 O1 2.230(3) 7_665 ?
Lu1 O1 2.230(3) 10_646 ?
Lu1 O4 2.392(3) 10_646 ?
Lu1 O4 2.392(3) 7_665 ?
Lu1 O4 2.392(3) . ?
Lu1 O3 2.468(3) . ?
Lu1 O3 2.468(3) 7_665 ?
Lu1 O3 2.468(3) 10_646 ?
Lu1 N1 2.850(4) 7_665 ?
Lu1 N1 2.850(4) 10_646 ?
Lu1 N1 2.850(4) . ?
P1 O1 1.504(3) . ?
P1 C1 1.786(4) . ?
P1 C7 1.794(4) . ?
P1 C13 1.820(4) . ?
O2 C13 1.424(4) . ?
O2 C13 1.424(4) 26_554 ?
O3 N1 1.269(5) . ?
O4 N1 1.280(5) . ?
O5 N1 1.225(5) . ?
C1 C2 1.404(6) . ?
C1 C6 1.414(6) . ?
C2 C3 1.390(6) . ?
C2 H2A 0.95 . ?
C3 C4 1.386(7) . ?
C3 H3A 0.95 . ?
C4 C5 1.380(7) . ?
C4 H4A 0.95 . ?
C5 C6 1.395(6) . ?
C5 H5A 0.95 . ?
C6 H6A 0.95 . ?
C7 C12 1.396(6) . ?
C7 C8 1.402(5) . ?
C8 C9 1.396(6) . ?
C8 H8A 0.95 . ?
C9 C10 1.390(7) . ?
C9 H9A 0.95 . ?
C10 C11 1.379(6) . ?
C10 H10A 0.95 . ?
C11 C12 1.399(6) . ?
C11 H11A 0.95 . ?
C12 H12A 0.95 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
O101 O101 1.19(4) 26_554 ?
O101 O101 1.45(4) 39_455 ?
O101 O101 1.45(4) 16_546 ?
O103 O103 1.43(13) 26_554 ?
