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#$Date: 2023-06-02 11:59:29 +0300 (Fri, 02 Jun 2023) $
#$Revision: 284152 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/72/8107296.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_8107296
loop_
_publ_author_name
'Zhou, Tingting'
_publ_section_title
;
 The crystal structure of
 dimethanol-κ1O-(5,10,15,20-tetrakis(4-nitrophenyl)porphyrin-21,23-diido-κ4
 O,O′,O″,O′″)manganese(III)
 trans-dicyanido-κ1C-bis(acetylacetonato-κ2 O,O′)ruthenium(III),
 C58H46N10O14RuMn
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1071
_journal_page_last               1073
_journal_paper_doi               10.1515/ncrs-2022-0349
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C46 H32 Mn N8 O10, C12 H14 N2 O4 Ru'
_chemical_formula_sum            'C58 H46 Mn N10 O14 Ru'
_chemical_formula_weight         1263.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                107.379(4)
_cell_angle_beta                 98.415(4)
_cell_angle_gamma                93.430(4)
_cell_formula_units_Z            1
_cell_length_a                   8.0148(18)
_cell_length_b                   12.141(3)
_cell_length_c                   14.843(3)
_cell_measurement_reflns_used    1982
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.061
_cell_measurement_theta_min      2.871
_cell_volume                     1355.3(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXL (Sheldrick, 2018)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6469
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.768
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       block
_exptl_crystal_F_000             645
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_transmission_factor_max   0.191
_exptl_transmission_factor_min   0.117
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0631P)²+0.5290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1400
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3008
_reflns_number_total             4688
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0349_suppl.cif
_cod_data_source_block           Mn-Ru
_cod_original_cell_volume        1355.4(5)
_cod_database_code               8107296
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.927
loop_
_space_group_symop_operation_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
Ru1 Ru 1.000000 0.000000 0.000000 0.0364(2) Uani 1 2 d S . P . .
Mn1 Mn 1.000000 1.000000 0.500000 0.0230(3) Uani 1 2 d S . P . .
O1 O 1.0780(5) 0.1705(3) 0.0538(2) 0.0439(10) Uani 1 1 d . . . . .
O2 O 0.7713(5) 0.0265(3) 0.0353(2) 0.0418(9) Uani 1 1 d . . . . .
O3 O 1.1050(4) 1.0957(3) 0.4038(2) 0.0354(9) Uani 1 1 d . . . . .
H3A H 1.118730 1.041372 0.358203 0.042 Uiso 1 1 d R U . . .
O4 O 1.8672(8) 0.4597(5) 0.3721(4) 0.0933(18) Uani 1 1 d . . . . .
O5 O 1.6553(7) 0.3326(5) 0.3468(4) 0.0854(17) Uani 1 1 d . . . . .
O6 O 0.4053(8) 0.5751(5) -0.1449(4) 0.106(2) Uani 1 1 d . . . . .
O7 O 0.2107(8) 0.5299(5) -0.0717(4) 0.108(2) Uani 1 1 d . . . . .
N1 N 1.1198(6) -0.0175(5) 0.2123(3) 0.0560(14) Uani 1 1 d . . . . .
N2 N 1.0079(5) 0.8529(3) 0.3933(2) 0.0241(9) Uani 1 1 d . . . . .
N3 N 0.7685(5) 1.0202(3) 0.4356(2) 0.0249(9) Uani 1 1 d . . . . .
N4 N 1.7174(8) 0.4318(5) 0.3669(3) 0.0562(14) Uani 1 1 d . . . . .
N5 N 0.3459(9) 0.5814(5) -0.0726(4) 0.0720(19) Uani 1 1 d . . . . .
C1 C 1.0808(7) -0.0138(5) 0.1354(4) 0.0431(14) Uani 1 1 d . . . . .
C2 C 1.1093(9) 0.3582(5) 0.1637(5) 0.075(2) Uani 1 1 d . . . . .
H2A H 1.225376 0.348465 0.183780 0.112 Uiso 1 1 calc R U . . .
H2B H 1.062579 0.399728 0.218488 0.112 Uiso 1 1 calc R U . . .
H2C H 1.103906 0.401273 0.118828 0.112 Uiso 1 1 calc R U . . .
C3 C 1.0094(8) 0.2416(5) 0.1171(4) 0.0465(15) Uani 1 1 d . . . . .
C4 C 0.8563(8) 0.2171(5) 0.1426(4) 0.0483(15) Uani 1 1 d . . . . .
H4 H 0.825020 0.273811 0.192988 0.058 Uiso 1 1 calc R U . . .
C5 C 0.7425(7) 0.1164(5) 0.1010(4) 0.0434(14) Uani 1 1 d . . . . .
C6 C 0.5720(8) 0.1099(5) 0.1294(4) 0.0560(17) Uani 1 1 d . . . . .
H6A H 0.486247 0.109989 0.076969 0.084 Uiso 1 1 calc R U . . .
H6B H 0.567258 0.175718 0.183906 0.084 Uiso 1 1 calc R U . . .
H6C H 0.552835 0.039794 0.145453 0.084 Uiso 1 1 calc R U . . .
C7 C 0.6729(6) 1.1122(4) 0.4648(3) 0.0266(11) Uani 1 1 d . . . . .
C8 C 0.5247(6) 1.0971(4) 0.3929(3) 0.0340(12) Uani 1 1 d . . . . .
H8 H 0.440563 1.146792 0.394752 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5298(6) 0.9988(4) 0.3230(3) 0.0362(13) Uani 1 1 d . . . . .
H9 H 0.448178 0.966897 0.268207 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6803(6) 0.9519(4) 0.3466(3) 0.0252(11) Uani 1 1 d . . . . .
C11 C 0.7380(6) 0.8533(4) 0.2869(3) 0.0259(11) Uani 1 1 d . . . . .
C12 C 0.6277(6) 0.7901(4) 0.1918(3) 0.0291(12) Uani 1 1 d . . . . .
C13 C 0.4750(8) 0.7312(5) 0.1881(4) 0.0558(18) Uani 1 1 d . . . . .
H13 H 0.435208 0.735636 0.244718 0.067 Uiso 1 1 calc R U . . .
C14 C 0.3774(8) 0.6643(6) 0.1003(4) 0.0626(19) Uani 1 1 d . . . . .
H14 H 0.272356 0.625227 0.097349 0.075 Uiso 1 1 calc R U . . .
C15 C 0.4428(8) 0.6586(5) 0.0194(4) 0.0476(16) Uani 1 1 d . . . . .
C16 C 0.5914(8) 0.7198(5) 0.0210(4) 0.0519(17) Uani 1 1 d . . . . .
H16 H 0.629325 0.716790 -0.035883 0.062 Uiso 1 1 calc R U . . .
C17 C 0.6860(7) 0.7869(5) 0.1084(3) 0.0401(14) Uani 1 1 d . . . . .
H17 H 0.787929 0.829321 0.110565 0.048 Uiso 1 1 calc R U . . .
C18 C 0.8897(6) 0.8100(4) 0.3093(3) 0.0264(11) Uani 1 1 d . . . . .
C19 C 0.9452(6) 0.7075(4) 0.2495(3) 0.0334(12) Uani 1 1 d . . . . .
H19 H 0.888106 0.661400 0.189651 0.040 Uiso 1 1 calc R U . . .
C20 C 1.0926(6) 0.6898(4) 0.2945(3) 0.0329(12) Uani 1 1 d . . . . .
H20 H 1.156796 0.629454 0.271559 0.040 Uiso 1 1 calc R U . . .
C21 C 1.1351(6) 0.7808(4) 0.3850(3) 0.0262(11) Uani 1 1 d . . . . .
C22 C 1.2813(6) 0.7924(4) 0.4521(3) 0.0280(11) Uani 1 1 d . . . . .
C23 C 1.3968(6) 0.6990(4) 0.4321(3) 0.0281(11) Uani 1 1 d . . . . .
C24 C 1.5657(7) 0.7229(4) 0.4303(3) 0.0349(13) Uani 1 1 d . . . . .
H24 H 1.610083 0.799758 0.444134 0.042 Uiso 1 1 calc R U . . .
C25 C 1.6722(7) 0.6366(5) 0.4086(4) 0.0405(14) Uani 1 1 d . . . . .
H25 H 1.786192 0.654229 0.407446 0.049 Uiso 1 1 calc R U . . .
C26 C 1.6039(8) 0.5251(5) 0.3890(3) 0.0406(14) Uani 1 1 d . . . . .
C27 C 1.4381(8) 0.4964(5) 0.3909(4) 0.0444(15) Uani 1 1 d . . . . .
H27 H 1.395846 0.419088 0.377215 0.053 Uiso 1 1 calc R U . . .
C28 C 1.3330(7) 0.5830(4) 0.4133(3) 0.0363(13) Uani 1 1 d . . . . .
H28 H 1.219960 0.564316 0.415974 0.044 Uiso 1 1 calc R U . . .
C31 C 1.0349(9) 1.1920(5) 0.3835(4) 0.0580(17) Uani 1 1 d . . . . .
H31A H 0.934264 1.164995 0.335747 0.087 Uiso 1 1 calc R U . . .
H31B H 1.116213 1.232670 0.359985 0.087 Uiso 1 1 calc R U . . .
H31C H 1.006659 1.243334 0.440846 0.087 Uiso 1 1 calc R U . . .
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O2 Ru1 O2 180.0 . 2_755
O2 Ru1 O1 88.83(15) . 2_755
O2 Ru1 O1 91.16(15) 2_755 2_755
O2 Ru1 O1 91.17(15) . .
O2 Ru1 O1 88.84(15) 2_755 .
O1 Ru1 O1 180.0 2_755 .
O2 Ru1 C1 91.45(19) . 2_755
O2 Ru1 C1 88.55(19) 2_755 2_755
O1 Ru1 C1 88.26(18) 2_755 2_755
O1 Ru1 C1 91.74(18) . 2_755
O2 Ru1 C1 88.55(19) . .
O2 Ru1 C1 91.45(19) 2_755 .
O1 Ru1 C1 91.74(18) 2_755 .
O1 Ru1 C1 88.26(18) . .
C1 Ru1 C1 180.0 2_755 .
N2 Mn1 N2 180.0 2_776 .
N2 Mn1 N3 90.81(15) 2_776 2_776
N2 Mn1 N3 89.19(15) . 2_776
N2 Mn1 N3 89.19(15) 2_776 .
N2 Mn1 N3 90.81(15) . .
N3 Mn1 N3 180.0 2_776 .
N2 Mn1 O3 86.07(13) 2_776 2_776
N2 Mn1 O3 93.93(13) . 2_776
N3 Mn1 O3 85.46(14) 2_776 2_776
N3 Mn1 O3 94.54(14) . 2_776
N2 Mn1 O3 93.94(14) 2_776 .
N2 Mn1 O3 86.07(13) . .
N3 Mn1 O3 94.54(14) 2_776 .
N3 Mn1 O3 85.46(14) . .
O3 Mn1 O3 180.0 2_776 .
C3 O1 Ru1 123.4(4) . .
C5 O2 Ru1 123.6(3) . .
C31 O3 Mn1 123.8(3) . .
C31 O3 H3A 117.3 . .
Mn1 O3 H3A 101.6 . .
C21 N2 C18 106.7(4) . .
C21 N2 Mn1 127.6(3) . .
C18 N2 Mn1 125.5(3) . .
C7 N3 C10 105.0(4) . .
C7 N3 Mn1 127.6(3) . .
C10 N3 Mn1 127.0(3) . .
O5 N4 O4 123.8(6) . .
O5 N4 C26 117.9(6) . .
O4 N4 C26 118.3(6) . .
O6 N5 O7 124.3(6) . .
O6 N5 C15 117.5(7) . .
O7 N5 C15 118.2(7) . .
N1 C1 Ru1 176.5(5) . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C3 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O1 C3 C4 124.8(5) . .
O1 C3 C2 114.8(5) . .
C4 C3 C2 120.3(5) . .
C3 C4 C5 127.3(5) . .
C3 C4 H4 116.4 . .
C5 C4 H4 116.4 . .
O2 C5 C4 124.4(5) . .
O2 C5 C6 115.3(5) . .
C4 C5 C6 120.3(5) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 C22 125.4(4) . 2_776
N3 C7 C8 108.9(4) . .
C22 C7 C8 125.5(4) 2_776 .
C9 C8 C7 107.7(5) . .
C9 C8 H8 126.2 . .
C7 C8 H8 126.2 . .
C8 C9 C10 108.0(4) . .
C8 C9 H9 126.0 . .
C10 C9 H9 126.0 . .
N3 C10 C9 110.3(4) . .
N3 C10 C11 124.7(4) . .
C9 C10 C11 125.0(4) . .
C18 C11 C10 124.7(4) . .
C18 C11 C12 117.5(4) . .
C10 C11 C12 117.8(4) . .
C13 C12 C17 120.1(4) . .
C13 C12 C11 120.3(4) . .
C17 C12 C11 119.5(4) . .
C12 C13 C14 121.0(5) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C15 C14 C13 117.3(6) . .
C15 C14 H14 121.3 . .
C13 C14 H14 121.3 . .
C16 C15 C14 122.6(5) . .
C16 C15 N5 119.9(6) . .
C14 C15 N5 117.4(6) . .
C15 C16 C17 119.4(5) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C12 C17 C16 119.4(5) . .
C12 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C11 C18 N2 127.0(4) . .
C11 C18 C19 124.4(4) . .
N2 C18 C19 108.5(4) . .
C20 C19 C18 108.1(4) . .
C20 C19 H19 125.9 . .
C18 C19 H19 125.9 . .
C19 C20 C21 107.9(4) . .
C19 C20 H20 126.1 . .
C21 C20 H20 126.1 . .
N2 C21 C22 126.4(4) . .
N2 C21 C20 108.7(4) . .
C22 C21 C20 124.8(4) . .
C21 C22 C7 123.5(4) . 2_776
C21 C22 C23 117.7(4) . .
C7 C22 C23 118.8(4) 2_776 .
C24 C23 C28 118.0(5) . .
C24 C23 C22 122.0(4) . .
C28 C23 C22 120.0(5) . .
C23 C24 C25 122.4(5) . .
C23 C24 H24 118.8 . .
C25 C24 H24 118.8 . .
C26 C25 C24 117.5(5) . .
C26 C25 H25 121.2 . .
C24 C25 H25 121.2 . .
C25 C26 C27 122.7(5) . .
C25 C26 N4 118.0(6) . .
C27 C26 N4 119.3(6) . .
C26 C27 C28 119.5(5) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C27 C28 C23 119.9(5) . .
C27 C28 H28 120.0 . .
C23 C28 H28 120.0 . .
O3 C31 H31A 109.5 . .
O3 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O3 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O2 1.998(4) .
Ru1 O2 1.998(4) 2_755
Ru1 O1 2.007(3) 2_755
Ru1 O1 2.007(3) .
Ru1 C1 2.079(6) 2_755
Ru1 C1 2.079(6) .
Mn1 N2 2.014(3) 2_776
Mn1 N2 2.014(3) .
Mn1 N3 2.023(4) 2_776
Mn1 N3 2.023(4) .
Mn1 O3 2.307(3) 2_776
Mn1 O3 2.307(3) .
O1 C3 1.285(6) .
O2 C5 1.287(6) .
O3 C31 1.419(7) .
O3 H3A 0.8186 .
O4 N4 1.213(7) .
O5 N4 1.208(7) .
O6 N5 1.221(8) .
O7 N5 1.222(8) .
N1 C1 1.153(6) .
N2 C21 1.377(6) .
N2 C18 1.390(5) .
N3 C7 1.390(6) .
N3 C10 1.391(5) .
N4 C26 1.485(7) .
N5 C15 1.477(7) .
C2 C3 1.497(8) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C4 1.378(8) .
C4 C5 1.399(7) .
C4 H4 0.9300 .
C5 C6 1.492(8) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C22 1.400(6) 2_776
C7 C8 1.438(6) .
C8 C9 1.334(7) .
C8 H8 0.9300 .
C9 C10 1.407(7) .
C9 H9 0.9300 .
C10 C11 1.409(6) .
C11 C18 1.388(7) .
C11 C12 1.507(5) .
C12 C13 1.365(7) .
C12 C17 1.377(7) .
C13 C14 1.401(7) .
C13 H13 0.9300 .
C14 C15 1.364(8) .
C14 H14 0.9300 .
C15 C16 1.359(8) .
C16 C17 1.389(7) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.434(6) .
C19 C20 1.332(7) .
C19 H19 0.9300 .
C20 C21 1.441(6) .
C20 H20 0.9300 .
C21 C22 1.393(6) .
C22 C23 1.495(7) .
C23 C24 1.373(7) .
C23 C28 1.400(7) .
C24 C25 1.384(7) .
C24 H24 0.9300 .
C25 C26 1.359(7) .
C25 H25 0.9300 .
C26 C27 1.360(8) .
C27 C28 1.380(7) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
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
_geom_hbond_publ_flag
C19 H19 O7 0.93 2.46 3.301(6) 151.1 2_665 yes
C9 H9 N1 0.93 2.68 3.418(7) 137.2 1_465 yes
C6 H6B O5 0.96 2.56 3.480(8) 160.3 1_455 yes
C6 H6A O2 0.96 2.59 3.370(7) 138.3 2_655 yes
O3 H3A N1 0.82 2.07 2.788(6) 146.3 1_565 yes
