#------------------------------------------------------------------------------
#$Date: 2023-07-14 04:15:08 +0300 (Fri, 14 Jul 2023) $
#$Revision: 285210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/70/7247041.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_7247041
loop_
_publ_author_name
'Karmakar, Mridul'
'Sk, Wahedur'
'Gomila, Rosa M.'
'Drew, Michael. G. B.'
'Frontera, Antonio'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 An insight into the hydrogen bonding, halogen bonding and chalcogen
 bonding interactions in manganese(iii) complexes with N2O2donor
 salicylidine Schiff base ligands
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              21211
_journal_page_last               21224
_journal_paper_doi               10.1039/D3RA04044E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C23 H30 Cl Mn N2 O11 S'
_chemical_formula_weight         632.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.2070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4932(6)
_cell_length_b                   17.3487(7)
_cell_length_c                   12.3645(5)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.057
_cell_measurement_theta_min      3.143
_cell_volume                     2780.69(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17693
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.057
_diffrn_reflns_theta_max         25.057
_diffrn_reflns_theta_min         3.143
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0947P)²+5.9178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2347
_reflns_number_total             2534
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra04044e2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7247041
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Mn1 Mn 0.63003(5) 0.500000 0.43568(5) 0.0387(3) Uani 1 2 d S T P A .
C1 C 0.7046(5) 0.6182(3) 0.9616(4) 0.0937(17) Uani 1 1 d . . . . .
H1A H 0.725424 0.640648 1.043445 0.140 Uiso 1 1 calc R U . . .
H1B H 0.645686 0.585750 0.932571 0.140 Uiso 1 1 calc R U . . .
H1C H 0.760295 0.588128 0.970896 0.140 Uiso 1 1 calc R U . . .
C2 C 0.6778(3) 0.6798(2) 0.8666(3) 0.0651(10) Uani 1 1 d . . . . .
H2A H 0.621838 0.710704 0.856946 0.078 Uiso 1 1 calc R U . . .
H2B H 0.736870 0.713090 0.895412 0.078 Uiso 1 1 calc R U . . .
C3 C 0.6390(2) 0.69023(17) 0.6512(3) 0.0414(7) Uani 1 1 d . . . . .
C4 C 0.6368(3) 0.76988(18) 0.6505(3) 0.0520(8) Uani 1 1 d . . . . .
H4 H 0.641384 0.795985 0.719180 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6277(3) 0.81170(19) 0.5485(4) 0.0573(9) Uani 1 1 d . . . . .
H5 H 0.625799 0.865269 0.549347 0.069 Uiso 1 1 calc R U . . .
C6 C 0.6217(2) 0.77465(19) 0.4481(3) 0.0508(8) Uani 1 1 d . . . . .
H6 H 0.616205 0.802729 0.380449 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6239(2) 0.69321(17) 0.4463(3) 0.0392(6) Uani 1 1 d . . . . .
C8 C 0.6308(2) 0.64993(15) 0.5461(3) 0.0354(6) Uani 1 1 d . . . . .
C9 C 0.6240(2) 0.65811(18) 0.3424(3) 0.0425(7) Uani 1 1 d . . . . .
H9 H 0.619926 0.691655 0.281040 0.051 Uiso 1 1 calc R U . . .
C10A C 0.6320(4) 0.5721(2) 0.2060(4) 0.0770(12) Uani 0.647(8) 1 d D U P A 1
H10A H 0.561853 0.572719 0.130580 0.092 Uiso 0.324(4) 1 calc R U P A 1
H10B H 0.668596 0.614517 0.197276 0.092 Uiso 0.324(4) 1 calc R U P A 1
C11A C 0.6807(7) 0.500000 0.2059(7) 0.056(2) Uani 0.647(8) 2 d DS TU P A 1
H11A H 0.679219 0.500000 0.125627 0.067 Uiso 0.647(8) 2 calc R U P A 1
O5A O 0.7852(5) 0.500000 0.3066(6) 0.0716(19) Uani 0.647(8) 2 d DS T P A 1
C10B C 0.6320(4) 0.5721(2) 0.2060(4) 0.0770(12) Uani 0.353(8) 1 d D . P A 2
H10C H 0.591182 0.611772 0.142983 0.092 Uiso 0.176(4) 1 calc R U P A 2
H10D H 0.702682 0.578350 0.230167 0.092 Uiso 0.176(4) 1 calc R U P A 2
C11B C 0.5964(12) 0.500000 0.1457(14) 0.067(5) Uani 0.353(8) 2 d DS T P A 2
H11B H 0.600705 0.500000 0.069513 0.080 Uiso 0.353(8) 2 calc R U P A 2
O5B O 0.4901(8) 0.500000 0.1005(7) 0.083(4) Uani 0.353(8) 2 d DS T P A 2
O4 O 0.8033(3) 0.500000 0.5475(3) 0.0665(10) Uani 1 2 d DS T P . .
S1 S 0.87006(15) 0.53465(10) 0.67291(16) 0.0572(5) Uani 0.5 1 d . . P . .
C12 C 0.8535(5) 0.500000 0.7899(5) 0.0851(19) Uani 1 2 d S T P . .
H12A H 0.847112 0.542361 0.835006 0.128 Uiso 0.5 1 calc R U P . .
H12B H 0.792126 0.469096 0.750533 0.128 Uiso 0.5 1 calc R U P . .
H12C H 0.911967 0.469096 0.849775 0.128 Uiso 0.5 1 calc R U P . .
C13 C 0.9965(5) 0.500000 0.7333(8) 0.116(3) Uani 1 2 d S T P . .
H13A H 1.042471 0.542848 0.755321 0.174 Uiso 0.5 1 calc R U P . .
H13B H 1.019480 0.469211 0.808963 0.174 Uiso 0.5 1 calc R U P . .
H13C H 0.995922 0.469211 0.668437 0.174 Uiso 0.5 1 calc R U P . .
N1 N 0.6291(2) 0.58574(15) 0.3222(2) 0.0441(6) Uani 1 1 d . . . . .
O1 O 0.64705(19) 0.64461(13) 0.7453(2) 0.0532(6) Uani 1 1 d . . . . .
O2 O 0.63065(18) 0.57390(11) 0.54839(19) 0.0445(5) Uani 1 1 d . . . . .
O3 O 0.4566(2) 0.500000 0.3073(3) 0.0446(7) Uani 1 2 d DS T P . .
Cl1 Cl 0.000000 0.70308(8) 0.000000 0.0661(4) Uani 1 2 d S T P . .
O11 O -0.0269(6) 0.6618(4) 0.0692(7) 0.204(3) Uani 1 1 d . U . . .
O12 O -0.0825(6) 0.7415(6) -0.0778(9) 0.278(4) Uani 1 1 d . U . . .
H5A H 0.801(3) 0.500000 0.384(2) 0.334 Uiso 0.647(8) 2 d DS U P A 1
H5B H 0.482745 0.500000 0.164719 0.334 Uiso 0.353(8) 2 d DS U P A 2
H3 H 0.428(6) 0.4594(6) 0.310(11) 0.334 Uiso 1 1 d D 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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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
O2 Mn1 O2 85.44(12) . 6_565 ?
O2 Mn1 N1 175.89(9) . 6_565 ?
O2 Mn1 N1 90.45(10) 6_565 6_565 ?
O2 Mn1 N1 90.45(10) . . ?
O2 Mn1 N1 175.89(9) 6_565 . ?
N1 Mn1 N1 93.66(14) 6_565 . ?
O2 Mn1 O4 91.40(10) . . ?
O2 Mn1 O4 91.40(10) 6_565 . ?
N1 Mn1 O4 88.82(10) 6_565 . ?
N1 Mn1 O4 88.82(10) . . ?
O2 Mn1 O3 92.41(9) . . ?
O2 Mn1 O3 92.41(9) 6_565 . ?
N1 Mn1 O3 87.63(9) 6_565 . ?
N1 Mn1 O3 87.63(9) . . ?
O4 Mn1 O3 174.81(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 108.2(3) . . ?
O1 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 C4 125.4(3) . . ?
O1 C3 C8 114.7(3) . . ?
C4 C3 C8 119.8(3) . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 C9 122.0(3) . . ?
C6 C7 C9 116.9(3) . . ?
O2 C8 C7 123.8(3) . . ?
O2 C8 C3 118.2(3) . . ?
C7 C8 C3 118.0(3) . . ?
N1 C9 C7 128.4(3) . . ?
N1 C9 H9 115.8 . . ?
C7 C9 H9 115.8 . . ?
C11A C10A N1 115.3(4) . . ?
C11A C10A H10A 108.4 . . ?
N1 C10A H10A 108.4 . . ?
C11A C10A H10B 108.4 . . ?
N1 C10A H10B 108.4 . . ?
H10A C10A H10B 107.5 . . ?
O5A C11A C10A 110.2(4) . 6_565 ?
O5A C11A C10A 110.2(4) . . ?
C10A C11A C10A 117.8(7) 6_565 . ?
O5A C11A H11A 105.9 . . ?
C10A C11A H11A 105.9 6_565 . ?
C10A C11A H11A 105.9 . . ?
C11A O5A H5A 119(3) . . ?
C11B C10B N1 116.4(6) . . ?
C11B C10B H10C 108.2 . . ?
N1 C10B H10C 108.2 . . ?
C11B C10B H10D 108.2 . . ?
N1 C10B H10D 108.2 . . ?
H10C C10B H10D 107.3 . . ?
C10B C11B O5B 104.0(7) . . ?
C10B C11B O5B 104.0(7) 6_565 . ?
C10B C11B H11B 107.2 . . ?
C10B C11B H11B 107.2 6_565 . ?
O5B C11B H11B 107.2 . . ?
C11B O5B H5B 110.4(10) . . ?
S1 O4 S1 49.26(18) . 6_565 ?
S1 O4 Mn1 125.0(2) . . ?
S1 O4 Mn1 125.0(2) 6_565 . ?
S1 S1 O4 65.37(9) 6_565 . ?
S1 S1 C12 69.43(10) 6_565 . ?
O4 S1 C12 114.3(2) . . ?
S1 S1 C13 70.22(9) 6_565 . ?
O4 S1 C13 106.7(3) . . ?
C12 S1 C13 99.6(3) . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C12 H12A 150.62(10) . 6_565 ?
H12A C12 H12A 99.9 . 6_565 ?
H12B C12 H12A 58.6 . 6_565 ?
H12C C12 H12A 58.6 . 6_565 ?
S1 C12 H12B 86.6(2) . 6_565 ?
H12A C12 H12B 58.5 . 6_565 ?
H12B C12 H12B 67.9 . 6_565 ?
H12C C12 H12B 163.2 . 6_565 ?
H12A C12 H12B 109.5 6_565 6_565 ?
S1 C12 H12C 86.61(19) . 6_565 ?
H12A C12 H12C 58.6 . 6_565 ?
H12B C12 H12C 163.2 . 6_565 ?
H12C C12 H12C 67.9 . 6_565 ?
H12A C12 H12C 109.5 6_565 6_565 ?
H12B C12 H12C 109.5 6_565 6_565 ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S1 C13 H13A 149.04(9) . 6_565 ?
H13A C13 H13A 101.5 . 6_565 ?
H13B C13 H13A 58.1 . 6_565 ?
H13C C13 H13A 58.1 . 6_565 ?
S1 C13 H13B 87.5(2) . 6_565 ?
H13A C13 H13B 58.1 . 6_565 ?
H13B C13 H13B 67.6 . 6_565 ?
H13C C13 H13B 162.3 . 6_565 ?
H13A C13 H13B 109.5 6_565 6_565 ?
S1 C13 H13C 87.5(2) . 6_565 ?
H13A C13 H13C 58.1 . 6_565 ?
H13B C13 H13C 162.3 . 6_565 ?
H13C C13 H13C 67.6 . 6_565 ?
H13A C13 H13C 109.5 6_565 6_565 ?
H13B C13 H13C 109.5 6_565 6_565 ?
C9 N1 C10B 112.4(3) . . ?
C9 N1 C10A 112.4(3) . . ?
C9 N1 Mn1 123.7(2) . . ?
C10B N1 Mn1 123.9(2) . . ?
C10A N1 Mn1 123.9(2) . . ?
C3 O1 C2 118.0(3) . . ?
C8 O2 Mn1 131.43(18) . . ?
Mn1 O3 H3 115(6) . . ?
Mn1 O3 H3 115(6) . 6_565 ?
H3 O3 H3 113(5) . 6_565 ?
O12 Cl1 O12 117.6(11) . 2 ?
O12 Cl1 O11 109.1(6) . 2 ?
O12 Cl1 O11 103.0(4) 2 2 ?
O12 Cl1 O11 103.0(4) . . ?
O12 Cl1 O11 109.1(6) 2 . ?
O11 Cl1 O11 115.7(7) 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
Mn1 O2 1.8897(19) . ?
Mn1 O2 1.8897(19) 6_565 ?
Mn1 N1 2.040(2) 6_565 ?
Mn1 N1 2.040(2) . ?
Mn1 O4 2.248(4) . ?
Mn1 O3 2.251(3) . ?
C1 C2 1.469(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.438(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O1 1.355(4) . ?
C3 C4 1.382(4) . ?
C3 C8 1.419(4) . ?
C4 C5 1.394(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.356(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.414(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.397(4) . ?
C7 C9 1.423(4) . ?
C8 O2 1.319(3) . ?
C9 N1 1.291(4) . ?
C9 H9 0.9300 . ?
C10A C11A 1.461(6) . ?
C10A N1 1.482(4) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A O5A 1.401(10) . ?
C11A H11A 0.9800 . ?
O5A H5A 0.850(5) . ?
C10B C11B 1.405(8) . ?
C10B N1 1.482(4) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B O5B 1.420(15) . ?
C11B H11B 0.9800 . ?
O5B H5B 0.861(5) . ?
O4 S1 1.442(3) . ?
O4 S1 1.442(3) 6_565 ?
S1 S1 1.202(4) 6_565 ?
S1 C12 1.710(6) . ?
S1 C13 1.776(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 H12A 0.9600 6_565 ?
C12 H12B 0.9600 6_565 ?
C12 H12C 0.9601 6_565 ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 H13A 0.9600 6_565 ?
C13 H13B 0.9600 6_565 ?
C13 H13C 0.9600 6_565 ?
O3 H3 0.84(2) . ?
O3 H3 0.84(2) 6_565 ?
Cl1 O12 1.287(6) . ?
Cl1 O12 1.287(6) 2 ?
Cl1 O11 1.345(6) 2 ?
Cl1 O11 1.345(6) . ?
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
C1 H1B O5B 0.96 2.42 3.371(9) 169.9 5_666
C9 H9 O12 0.93 2.53 3.441(7) 166.6 7_565
C11B H11B O5B 0.98 1.78 2.568(16) 135.3 5_665
C12 H12B O2 0.96 2.49 3.345(6) 147.9 6_565
O3 H3 O1 0.84(2) 2.05(4) 2.855(3) 159(10) 5_666
O3 H3 O2 0.84(2) 2.44(7) 3.049(3) 130(7) 5_666
C1 H1B O5B 0.96 2.42 3.371(9) 169.9 5_666
C9 H9 O12 0.93 2.53 3.441(7) 166.6 7_565
C11B H11B O5B 0.98 1.78 2.568(16) 135.3 5_665
O5B H5B O3 0.861(5) 2.014(3) 2.874(5) 176.7(7) .
O5A H5A O4 0.850(5) 2.000(5) 2.835(6) 167(4) .
C12 H12B O2 0.96 2.49 3.345(6) 147.9 6_565
O3 H3 O1 0.84(2) 2.05(4) 2.855(3) 159(10) 5_666
O3 H3 O2 0.84(2) 2.44(7) 3.049(3) 130(7) 5_666
