#------------------------------------------------------------------------------
#$Date: 2023-07-14 03:15:08 +0200 (Fri 14 de Jul de 2023) $
#$Revision: 285210 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/70/7247042.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_7247042
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            'C42 H58 Cl2 Mn2 N4 O21'
_chemical_formula_weight         1135.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 120.7810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.4946(9)
_cell_length_b                   7.7686(2)
_cell_length_c                   25.9950(8)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.060
_cell_measurement_theta_min      3.145
_cell_volume                     5117.2(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31809
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.060
_diffrn_reflns_theta_max         25.060
_diffrn_reflns_theta_min         3.145
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2352.0
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1104P)²+20.7731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.1911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4002
_reflns_number_total             4539
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra04044e2.cif
_cod_data_source_block           2
_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/c'
_cod_database_code               7247042
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.68315(2) 0.31786(6) 0.69904(2) 0.0266(2) Uani 1 1 d . . . . .
N1 N 0.64208(12) 0.3075(4) 0.60854(13) 0.0332(7) Uani 1 1 d . . . . .
N2 N 0.61749(12) 0.2943(4) 0.70548(14) 0.0362(7) Uani 1 1 d . . . . .
O1 O 0.74646(10) 0.3383(3) 0.69723(11) 0.0330(6) Uani 1 1 d . . . . .
O2 O 0.72530(10) 0.3316(3) 0.78356(11) 0.0348(6) Uani 1 1 d . . . . .
O3 O 0.68907(10) 0.0311(3) 0.70092(11) 0.0376(6) Uani 1 1 d D . . . .
O4 O 0.66803(12) 0.5998(3) 0.68673(12) 0.0407(6) Uani 1 1 d D . . . .
O5 O 0.84644(10) 0.2866(4) 0.73243(12) 0.0424(6) Uani 1 1 d . . . . .
O6 O 0.80729(11) 0.2823(4) 0.89049(12) 0.0476(7) Uani 1 1 d . . . . .
C1 C 0.90120(17) 0.2742(7) 0.7515(2) 0.0596(12) Uani 1 1 d . . . . .
H1A H 0.922025 0.310622 0.792483 0.089 Uiso 1 1 calc R U . . .
H1B H 0.909674 0.157077 0.748078 0.089 Uiso 1 1 calc R U . . .
H1C H 0.908663 0.346637 0.726833 0.089 Uiso 1 1 calc R U . . .
C2 C 0.81020(15) 0.2393(5) 0.67431(17) 0.0359(8) Uani 1 1 d . . . . .
C3 C 0.82263(18) 0.1703(5) 0.6345(2) 0.0452(10) Uani 1 1 d . . . . .
H3 H 0.857719 0.149527 0.646466 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7828(2) 0.1309(6) 0.5762(2) 0.0535(11) Uani 1 1 d . . . . .
H4 H 0.791543 0.084838 0.549350 0.064 Uiso 1 1 calc R U . . .
C5 C 0.73134(19) 0.1598(5) 0.55846(19) 0.0467(10) Uani 1 1 d . . . . .
H5 H 0.705113 0.135517 0.519283 0.056 Uiso 1 1 calc R U . . .
C6 C 0.71740(16) 0.2266(5) 0.59922(16) 0.0358(8) Uani 1 1 d . . . . .
C7 C 0.75717(14) 0.2679(4) 0.65775(15) 0.0310(7) Uani 1 1 d . . . . .
C8 C 0.66285(15) 0.2633(5) 0.57757(16) 0.0374(8) Uani 1 1 d . . . . .
H8 H 0.639976 0.254020 0.536454 0.045 Uiso 1 1 calc R U . . .
C9 C 0.58567(15) 0.3571(6) 0.57398(17) 0.0448(9) Uani 1 1 d . . . . .
H9A H 0.571912 0.331759 0.532008 0.054 Uiso 1 1 calc R U . . .
H9B H 0.582860 0.480338 0.577681 0.054 Uiso 1 1 calc R U . . .
C10 C 0.55177(15) 0.2654(6) 0.59421(19) 0.0459(10) Uani 1 1 d . . . . .
C11 C 0.55795(19) 0.0717(6) 0.5944(2) 0.0677(15) Uani 1 1 d . . . . .
H11A H 0.536160 0.017753 0.607302 0.102 Uiso 1 1 calc R U . . .
H11B H 0.547409 0.033208 0.554712 0.102 Uiso 1 1 calc R U . . .
H11C H 0.594179 0.041302 0.621271 0.102 Uiso 1 1 calc R U . . .
C12 C 0.49365(18) 0.3135(7) 0.5487(2) 0.0657(14) Uani 1 1 d . . . . .
H12A H 0.489450 0.436103 0.548370 0.099 Uiso 1 1 calc R U . . .
H12B H 0.484613 0.275169 0.509485 0.099 Uiso 1 1 calc R U . . .
H12C H 0.470889 0.258976 0.560121 0.099 Uiso 1 1 calc R U . . .
C13 C 0.56392(16) 0.3352(6) 0.6549(2) 0.0502(11) Uani 1 1 d . . . . .
H13A H 0.559716 0.459320 0.651908 0.060 Uiso 1 1 calc R U . . .
H13B H 0.538138 0.289198 0.663811 0.060 Uiso 1 1 calc R U . . .
C14 C 0.61976(16) 0.2482(5) 0.75471(18) 0.0405(9) Uani 1 1 d . . . . .
H14 H 0.587514 0.232787 0.752421 0.049 Uiso 1 1 calc R U . . .
C15 C 0.66548(16) 0.2184(5) 0.81179(17) 0.0378(8) Uani 1 1 d . . . . .
C16 C 0.6586(2) 0.1517(6) 0.8582(2) 0.0523(11) Uani 1 1 d . . . . .
H16 H 0.624953 0.125245 0.850436 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7009(2) 0.1264(6) 0.9138(2) 0.0603(13) Uani 1 1 d . . . . .
H17 H 0.695951 0.080823 0.943664 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7518(2) 0.1679(5) 0.92680(19) 0.0500(11) Uani 1 1 d . . . . .
H18 H 0.780483 0.149977 0.965087 0.060 Uiso 1 1 calc R U . . .
C19 C 0.75921(16) 0.2355(5) 0.88280(16) 0.0379(8) Uani 1 1 d . . . . .
C20 C 0.71617(15) 0.2620(5) 0.82434(15) 0.0321(8) Uani 1 1 d . . . . .
C21 C 0.85244(19) 0.2748(8) 0.9498(2) 0.0625(13) Uani 1 1 d . . . . .
H21A H 0.883233 0.310423 0.948995 0.094 Uiso 1 1 calc R U . . .
H21B H 0.847165 0.349918 0.975606 0.094 Uiso 1 1 calc R U . . .
H21C H 0.857183 0.158937 0.964570 0.094 Uiso 1 1 calc R U . . .
Cl1 Cl 0.56174(6) 0.2295(4) 0.40177(7) 0.1026(7) Uani 1 1 d D . . . .
O7 O 0.5922(4) 0.0885(12) 0.4284(4) 0.224(4) Uani 1 1 d D U . . .
O8 O 0.5986(2) 0.3742(10) 0.4288(3) 0.144(2) Uani 1 1 d D U . . .
O9 O 0.5210(3) 0.2598(10) 0.4128(4) 0.150(3) Uani 1 1 d D U . . .
O10 O 0.5409(4) 0.2339(13) 0.3403(3) 0.191(3) Uani 1 1 d D U . . .
O1W O 0.5357(9) 0.438(3) 0.7901(10) 0.110(6) Uiso 0.25 1 d . . P . .
O2W O 0.500000 0.080(3) 0.750000 0.148(6) Uiso 0.5 2 d S . P . .
H3W H 0.669(4) 0.666(9) 0.714(3) 0.178 Uiso 1 1 d D U . . .
H4W H 0.683(4) 0.655(10) 0.671(4) 0.178 Uiso 1 1 d D U . . .
H2W H 0.716(2) 0.004(13) 0.699(4) 0.178 Uiso 1 1 d D U . . .
H1W H 0.695(3) -0.011(12) 0.734(2) 0.178 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'
Mn Mn 0.3368 0.7283 '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'
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 O1 87.37(10) . . ?
O2 Mn1 N1 176.49(11) . . ?
O1 Mn1 N1 89.19(12) . . ?
O2 Mn1 N2 89.82(12) . . ?
O1 Mn1 N2 177.14(11) . . ?
N1 Mn1 N2 93.63(13) . . ?
O2 Mn1 O4 94.33(11) . . ?
O1 Mn1 O4 92.37(11) . . ?
N1 Mn1 O4 85.13(11) . . ?
N2 Mn1 O4 88.35(12) . . ?
O2 Mn1 O3 91.91(10) . . ?
O1 Mn1 O3 90.99(10) . . ?
N1 Mn1 O3 88.82(11) . . ?
N2 Mn1 O3 88.59(11) . . ?
O4 Mn1 O3 173.04(10) . . ?
C8 N1 C9 116.0(3) . . ?
C8 N1 Mn1 123.1(3) . . ?
C9 N1 Mn1 120.9(3) . . ?
C14 N2 C13 115.3(3) . . ?
C14 N2 Mn1 122.3(3) . . ?
C13 N2 Mn1 122.3(3) . . ?
C7 O1 Mn1 127.4(2) . . ?
C20 O2 Mn1 128.3(2) . . ?
Mn1 O3 H2W 108(7) . . ?
Mn1 O3 H1W 113(7) . . ?
H2W O3 H1W 105(3) . . ?
Mn1 O4 H3W 124(6) . . ?
Mn1 O4 H4W 117(6) . . ?
H3W O4 H4W 105(3) . . ?
C2 O5 C1 117.8(3) . . ?
C19 O6 C21 117.8(4) . . ?
O5 C1 H1A 109.5 . . ?
O5 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O5 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O5 125.0(4) . . ?
C3 C2 C7 120.9(4) . . ?
O5 C2 C7 114.1(3) . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 C8 121.8(3) . . ?
C5 C6 C8 118.4(4) . . ?
O1 C7 C6 122.1(3) . . ?
O1 C7 C2 119.4(3) . . ?
C6 C7 C2 118.4(3) . . ?
N1 C8 C6 127.3(3) . . ?
N1 C8 H8 116.3 . . ?
C6 C8 H8 116.3 . . ?
N1 C9 C10 113.6(3) . . ?
N1 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 111.5(4) . . ?
C11 C10 C13 112.7(4) . . ?
C9 C10 C13 110.0(4) . . ?
C11 C10 C12 109.0(4) . . ?
C9 C10 C12 106.8(4) . . ?
C13 C10 C12 106.6(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C10 114.8(3) . . ?
N2 C13 H13A 108.6 . . ?
C10 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
C10 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
N2 C14 C15 128.1(4) . . ?
N2 C14 H14 116.0 . . ?
C15 C14 H14 116.0 . . ?
C20 C15 C16 119.3(4) . . ?
C20 C15 C14 122.2(3) . . ?
C16 C15 C14 118.3(4) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 O6 124.9(4) . . ?
C18 C19 C20 120.9(4) . . ?
O6 C19 C20 114.2(3) . . ?
O2 C20 C15 122.6(3) . . ?
O2 C20 C19 118.6(3) . . ?
C15 C20 C19 118.8(3) . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 Cl1 O10 113.2(6) . . ?
O7 Cl1 O9 116.5(6) . . ?
O10 Cl1 O9 108.3(5) . . ?
O7 Cl1 O8 103.8(5) . . ?
O10 Cl1 O8 108.4(5) . . ?
O9 Cl1 O8 106.1(4) . . ?
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 1.894(2) . ?
Mn1 O1 1.898(2) . ?
Mn1 N1 2.023(3) . ?
Mn1 N2 2.036(3) . ?
Mn1 O4 2.225(3) . ?
Mn1 O3 2.233(3) . ?
N1 C8 1.283(5) . ?
N1 C9 1.481(5) . ?
N2 C14 1.297(5) . ?
N2 C13 1.484(5) . ?
O1 C7 1.336(4) . ?
O2 C20 1.334(4) . ?
O3 H2W 0.85(2) . ?
O3 H1W 0.85(2) . ?
O4 H3W 0.85(2) . ?
O4 H4W 0.85(2) . ?
O5 C2 1.381(5) . ?
O5 C1 1.430(5) . ?
O6 C19 1.376(5) . ?
O6 C21 1.433(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.371(6) . ?
C2 C7 1.411(5) . ?
C3 C4 1.396(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.417(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(5) . ?
C6 C8 1.435(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.524(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.516(7) . ?
C10 C13 1.527(6) . ?
C10 C12 1.550(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.423(6) . ?
C14 H14 0.9300 . ?
C15 C20 1.399(5) . ?
C15 C16 1.419(5) . ?
C16 C17 1.355(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.410(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Cl1 O7 1.360(8) . ?
Cl1 O10 1.387(7) . ?
Cl1 O9 1.393(5) . ?
Cl1 O8 1.469(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
C8 H8 O8 0.93 2.59 3.433(8) 151.4 .
C8 H8 O8 0.93 2.59 3.433(8) 151.4 .
O4 H3W O5 0.85(2) 1.93(3) 2.761(4) 164(10) 4_656
O4 H4W O6 0.85(2) 2.03(4) 2.840(4) 160(11) 4_656
O3 H2W O2 0.85(2) 2.05(5) 2.811(4) 149(9) 4_646
O3 H2W O6 0.85(2) 2.68(9) 3.107(4) 113(8) 4_646
O3 H1W O1 0.85(2) 2.10(6) 2.778(3) 137(7) 4_646
O3 H1W O5 0.85(2) 2.41(7) 3.092(4) 138(8) 4_646
