#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:48:46 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/67/7046761.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_7046761
loop_
_publ_author_name
'Gupta, Vijay'
'Mandal, Sanjay K.'
_publ_section_title
;
 Coordination driven self-assembly of [2 + 2 + 2] molecular squares:
 synthesis, crystal structures, catalytic and luminescence properties.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9742
_journal_page_last               9754
_journal_paper_doi               10.1039/c8dt01367e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C64 H74 Mn2 N6 O10 Si2'
_chemical_formula_sum            'C64 H74 Mn2 N6 O10 Si2'
_chemical_formula_weight         1253.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2018-06-01 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                98.608(2)
_cell_angle_beta                 100.9110(10)
_cell_angle_gamma                104.0960(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7239(2)
_cell_length_b                   13.9878(4)
_cell_length_c                   14.5801(4)
_cell_measurement_reflns_used    4005
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      30.1379
_cell_measurement_theta_min      1.8738
_cell_volume                     1658.23(8)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44511
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.45
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0398P)²+0.6933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                5305
_reflns_number_total             5899
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01367e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7046761--7046765.cif.'
_cod_database_code               7046761
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
Mn Mn1 0.68015(3) 0.74768(2) 0.81555(2) 0.03259(9) Uani d . . 1
Si Si1 0.90023(8) 0.15027(4) 0.69156(4) 0.05223(15) Uani d . . 1
O O5 0.92337(14) 0.81808(9) 0.91652(8) 0.0422(3) Uani d . . 1
H H5A 0.9927 0.8536 0.8888 0.063 Uiso d U R 1
H H5B 0.9707 0.7717 0.9324 0.063 Uiso d U R 1
O O4 1.24265(15) 0.20681(10) 0.30564(9) 0.0461(3) Uani d . . 1
O O1 0.74345(15) 0.61014(10) 0.78270(9) 0.0479(3) Uani d . . 1
O O2 0.95178(15) 0.63185(10) 0.90674(10) 0.0501(3) Uani d . . 1
O O3 0.98217(16) 0.13054(11) 0.23457(9) 0.0526(3) Uani d . . 1
N N2 0.39046(15) 0.71585(10) 0.76086(9) 0.0327(3) Uani d . . 1
N N1 0.62681(16) 0.89837(11) 0.85459(10) 0.0384(3) Uani d . . 1
N N3 0.56946(17) 0.68836(11) 0.93154(10) 0.0398(3) Uani d . . 1
C C2 0.8648(2) 0.47738(13) 0.79529(12) 0.0382(4) Uani d . . 1
C C1 0.8533(2) 0.58145(13) 0.83105(12) 0.0386(4) Uani d . . 1
C C16 1.0975(2) 0.16507(13) 0.30637(12) 0.0373(4) Uani d . . 1
C C24 0.41138(19) 0.67816(12) 0.92632(12) 0.0351(4) Uani d . . 1
C C21 0.47921(19) 0.90197(12) 0.81020(12) 0.0356(4) Uani d . . 1
C C22 0.3805(2) 0.81251(12) 0.73277(12) 0.0379(4) Uani d . . 1
H H22A 0.2678 0.8136 0.7188 0.045 Uiso calc U R 1
H H22B 0.4197 0.8171 0.6751 0.045 Uiso calc U R 1
C C10 0.9684(2) 0.14941(14) 0.57685(13) 0.0451(4) Uani d . . 1
C C13 1.0593(2) 0.15683(13) 0.40194(12) 0.0372(4) Uani d . . 1
C C7 0.9516(2) 0.43153(14) 0.85532(13) 0.0445(4) Uani d . . 1
H H7 1.0058 0.4661 0.9171 0.053 Uiso calc U R 1
C C29 0.3097(2) 0.62567(13) 0.67840(13) 0.0432(4) Uani d . . 1
C C6 0.9586(2) 0.33470(14) 0.82441(13) 0.0461(4) Uani d . . 1
H H6 1.0148 0.3046 0.8669 0.055 Uiso calc U R 1
C C11 0.8735(2) 0.08588(14) 0.49274(13) 0.0444(4) Uani d . . 1
H H11 0.7779 0.0393 0.494 0.053 Uiso calc U R 1
C C12 0.9171(2) 0.08988(14) 0.40660(13) 0.0421(4) Uani d . . 1
H H12 0.8497 0.0468 0.3511 0.051 Uiso calc U R 1
C C20 0.4225(2) 0.98444(14) 0.83313(13) 0.0454(4) Uani d . . 1
H H20 0.3173 0.9837 0.8045 0.054 Uiso calc U R 1
C C23 0.3149(2) 0.70767(14) 0.84370(12) 0.0400(4) Uani d . . 1
H H23A 0.2091 0.6584 0.8219 0.048 Uiso calc U R 1
H H23B 0.2974 0.7721 0.8664 0.048 Uiso calc U R 1
C C25 0.3383(2) 0.64624(16) 0.99674(14) 0.0513(5) Uani d . . 1
H H25 0.2283 0.6397 0.9918 0.062 Uiso calc U R 1
C C17 0.7228(2) 0.97977(15) 0.91883(14) 0.0480(4) Uani d . . 1
H H17 0.8252 0.9779 0.9498 0.058 Uiso calc U R 1
C C28 0.6557(2) 0.66429(17) 1.00662(14) 0.0538(5) Uani d . . 1
H H28 0.7649 0.6694 1.0096 0.065 Uiso calc U R 1
C C19 0.5236(3) 1.06779(15) 0.89889(15) 0.0543(5) Uani d . . 1
H H19 0.4882 1.1244 0.9143 0.065 Uiso calc U R 1
C C30 0.1341(2) 0.62229(17) 0.63305(16) 0.0613(6) Uani d . . 1
H H30A 0.0747 0.627 0.6819 0.092 Uiso calc U R 1
H H30B 0.0831 0.5601 0.5876 0.092 Uiso calc U R 1
H H30C 0.1346 0.6777 0.6013 0.092 Uiso calc U R 1
C C5 0.8849(3) 0.28120(14) 0.73248(13) 0.0468(4) Uani d . . 1
C C18 0.6767(3) 1.06623(15) 0.94116(15) 0.0547(5) Uani d . . 1
H H18 0.7482 1.1224 0.9841 0.066 Uiso calc U R 1
C C14 1.1590(3) 0.21778(17) 0.48570(15) 0.0595(6) Uani d . . 1
H H14 1.2578 0.2613 0.4847 0.071 Uiso calc U R 1
C C32 0.4094(3) 0.63039(17) 0.60293(14) 0.0596(5) Uani d . . 1
H H32A 0.4123 0.691 0.579 0.089 Uiso calc U R 1
H H32B 0.3605 0.573 0.5514 0.089 Uiso calc U R 1
H H32C 0.5182 0.6302 0.6309 0.089 Uiso calc U R 1
C C31 0.3117(3) 0.52977(15) 0.71671(17) 0.0617(6) Uani d . . 1
H H31A 0.4206 0.5345 0.7493 0.092 Uiso calc U R 1
H H31B 0.2737 0.4726 0.6646 0.092 Uiso calc U R 1
H H31C 0.2419 0.5221 0.7603 0.092 Uiso calc U R 1
C C27 0.5913(3) 0.63274(19) 1.07888(15) 0.0648(6) Uani d . . 1
H H27 0.6554 0.6173 1.1301 0.078 Uiso calc U R 1
C C3 0.7880(3) 0.42489(17) 0.70353(14) 0.0607(6) Uani d . . 1
H H3 0.7276 0.454 0.6622 0.073 Uiso calc U R 1
C C15 1.1131(3) 0.21456(17) 0.57149(15) 0.0660(6) Uani d . . 1
H H15 1.1811 0.2573 0.627 0.079 Uiso calc U R 1
C C26 0.4298(3) 0.6243(2) 1.07421(16) 0.0682(7) Uani d . . 1
H H26 0.3828 0.6039 1.1228 0.082 Uiso calc U R 1
C C4 0.8002(3) 0.32939(17) 0.67282(14) 0.0701(7) Uani d . . 1
H H4 0.7502 0.2962 0.6101 0.084 Uiso calc U R 1
C C9 1.0502(4) 0.12257(18) 0.78528(17) 0.0774(8) Uani d . . 1
H H9A 1.0511 0.0537 0.7683 0.116 Uiso calc U R 1
H H9B 1.0204 0.1334 0.8453 0.116 Uiso calc U R 1
H H9C 1.1564 0.1663 0.7906 0.116 Uiso calc U R 1
C C8 0.6978(4) 0.05814(19) 0.66876(19) 0.0813(8) Uani d . . 1
H H8A 0.6216 0.0758 0.6223 0.122 Uiso calc U R 1
H H8B 0.6619 0.0589 0.7271 0.122 Uiso calc U R 1
H H8C 0.7051 -0.008 0.6451 0.122 Uiso calc U R 1
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'
Mn Mn 0.3368 0.7283 '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'
Si Si 0.0817 0.0704 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O4 Mn1 O1 2_766 . 89.92(5)
O4 Mn1 O5 2_766 . 94.73(5)
O1 Mn1 O5 . . 90.40(5)
O4 Mn1 N3 2_766 . 173.03(5)
O1 Mn1 N3 . . 89.11(5)
O5 Mn1 N3 . . 92.18(5)
O4 Mn1 N1 2_766 . 89.71(5)
O1 Mn1 N1 . . 176.95(5)
O5 Mn1 N1 . . 86.62(5)
N3 Mn1 N1 . . 91.61(5)
O4 Mn1 N2 2_766 . 100.04(5)
O1 Mn1 N2 . . 109.12(5)
O5 Mn1 N2 . . 155.35(5)
N3 Mn1 N2 . . 73.79(5)
N1 Mn1 N2 . . 73.92(5)
C8 Si1 C9 . . 111.06(13)
C8 Si1 C10 . . 109.18(10)
C9 Si1 C10 . . 111.45(11)
C8 Si1 C5 . . 109.76(11)
C9 Si1 C5 . . 108.62(10)
C10 Si1 C5 . . 106.68(8)
Mn1 O5 H5A . . 111.3
Mn1 O5 H5B . . 111.2
H5A O5 H5B . . 102.7
C16 O4 Mn1 . 2_766 124.65(11)
C1 O1 Mn1 . . 127.77(12)
C23 N2 C22 . . 107.36(13)
C23 N2 C29 . . 111.94(13)
C22 N2 C29 . . 112.15(13)
C23 N2 Mn1 . . 108.83(9)
C22 N2 Mn1 . . 101.13(9)
C29 N2 Mn1 . . 114.71(10)
C17 N1 C21 . . 118.06(15)
C17 N1 Mn1 . . 127.08(12)
C21 N1 Mn1 . . 114.80(11)
C24 N3 C28 . . 118.04(15)
C24 N3 Mn1 . . 118.89(11)
C28 N3 Mn1 . . 123.06(12)
C7 C2 C3 . . 118.41(17)
C7 C2 C1 . . 119.92(16)
C3 C2 C1 . . 121.66(16)
O2 C1 O1 . . 125.40(16)
O2 C1 C2 . . 117.48(15)
O1 C1 C2 . . 117.11(16)
O3 C16 O4 . . 125.50(16)
O3 C16 C13 . . 116.98(15)
O4 C16 C13 . . 117.52(15)
N3 C24 C25 . . 121.61(16)
N3 C24 C23 . . 118.33(14)
C25 C24 C23 . . 119.99(15)
N1 C21 C20 . . 121.72(16)
N1 C21 C22 . . 116.46(14)
C20 C21 C22 . . 121.81(15)
N2 C22 C21 . . 111.79(13)
N2 C22 H22A . . 109.3
C21 C22 H22A . . 109.3
N2 C22 H22B . . 109.3
C21 C22 H22B . . 109.3
H22A C22 H22B . . 107.9
C11 C10 C15 . . 116.80(17)
C11 C10 Si1 . . 121.24(14)
C15 C10 Si1 . . 121.92(15)
C14 C13 C12 . . 118.26(16)
C14 C13 C16 . . 121.89(16)
C12 C13 C16 . . 119.79(16)
C2 C7 C6 . . 120.52(17)
C2 C7 H7 . . 119.7
C6 C7 H7 . . 119.7
N2 C29 C32 . . 109.09(14)
N2 C29 C31 . . 108.12(15)
C32 C29 C31 . . 107.95(17)
N2 C29 C30 . . 112.19(15)
C32 C29 C30 . . 109.58(17)
C31 C29 C30 . . 109.81(17)
C5 C6 C7 . . 122.15(17)
C5 C6 H6 . . 118.9
C7 C6 H6 . . 118.9
C10 C11 C12 . . 121.61(17)
C10 C11 H11 . . 119.2
C12 C11 H11 . . 119.2
C13 C12 C11 . . 120.94(17)
C13 C12 H12 . . 119.5
C11 C12 H12 . . 119.5
C19 C20 C21 . . 119.25(17)
C19 C20 H20 . . 120.4
C21 C20 H20 . . 120.4
N2 C23 C24 . . 115.34(13)
N2 C23 H23A . . 108.4
C24 C23 H23A . . 108.4
N2 C23 H23B . . 108.4
C24 C23 H23B . . 108.4
H23A C23 H23B . . 107.5
C26 C25 C24 . . 119.41(17)
C26 C25 H25 . . 120.3
C24 C25 H25 . . 120.3
N1 C17 C18 . . 122.95(18)
N1 C17 H17 . . 118.5
C18 C17 H17 . . 118.5
N3 C28 C27 . . 123.33(18)
N3 C28 H28 . . 118.3
C27 C28 H28 . . 118.3
C18 C19 C20 . . 119.18(18)
C18 C19 H19 . . 120.4
C20 C19 H19 . . 120.4
C29 C30 H30A . . 109.5
C29 C30 H30B . . 109.5
H30A C30 H30B . . 109.5
C29 C30 H30C . . 109.5
H30A C30 H30C . . 109.5
H30B C30 H30C . . 109.5
C6 C5 C4 . . 116.34(17)
C6 C5 Si1 . . 121.21(14)
C4 C5 Si1 . . 122.46(15)
C19 C18 C17 . . 118.69(18)
C19 C18 H18 . . 120.7
C17 C18 H18 . . 120.7
C13 C14 C15 . . 120.41(19)
C13 C14 H14 . . 119.8
C15 C14 H14 . . 119.8
C29 C32 H32A . . 109.5
C29 C32 H32B . . 109.5
H32A C32 H32B . . 109.5
C29 C32 H32C . . 109.5
H32A C32 H32C . . 109.5
H32B C32 H32C . . 109.5
C29 C31 H31A . . 109.5
C29 C31 H31B . . 109.5
H31A C31 H31B . . 109.5
C29 C31 H31C . . 109.5
H31A C31 H31C . . 109.5
H31B C31 H31C . . 109.5
C28 C27 C26 . . 118.43(19)
C28 C27 H27 . . 120.8
C26 C27 H27 . . 120.8
C2 C3 C4 . . 120.36(19)
C2 C3 H3 . . 119.8
C4 C3 H3 . . 119.8
C14 C15 C10 . . 121.89(19)
C14 C15 H15 . . 119.1
C10 C15 H15 . . 119.1
C27 C26 C25 . . 119.15(18)
C27 C26 H26 . . 120.4
C25 C26 H26 . . 120.4
C3 C4 C5 . . 122.18(19)
C3 C4 H4 . . 118.9
C5 C4 H4 . . 118.9
Si1 C9 H9A . . 109.5
Si1 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
Si1 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
Si1 C8 H8A . . 109.5
Si1 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
Si1 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 O4 2_766 2.1354(12)
Mn1 O1 . 2.1395(12)
Mn1 O5 . 2.2371(12)
Mn1 N3 . 2.2647(14)
Mn1 N1 . 2.2809(14)
Mn1 N2 . 2.4091(13)
Si1 C8 . 1.852(3)
Si1 C9 . 1.859(3)
Si1 C10 . 1.8778(18)
Si1 C5 . 1.8841(19)
O5 H5A . 0.8852
O5 H5B . 0.8855
O4 C16 . 1.261(2)
O4 Mn1 2_766 2.1353(12)
O1 C1 . 1.262(2)
O2 C1 . 1.251(2)
O3 C16 . 1.247(2)
N2 C23 . 1.487(2)
N2 C22 . 1.488(2)
N2 C29 . 1.525(2)
N1 C17 . 1.340(2)
N1 C21 . 1.344(2)
N3 C24 . 1.338(2)
N3 C28 . 1.342(2)
C2 C7 . 1.380(2)
C2 C3 . 1.380(3)
C2 C1 . 1.505(2)
C16 C13 . 1.507(2)
C24 C25 . 1.381(2)
C24 C23 . 1.505(2)
C21 C20 . 1.383(2)
C21 C22 . 1.505(2)
C22 H22A . 0.97
C22 H22B . 0.97
C10 C11 . 1.382(3)
C10 C15 . 1.388(3)
C13 C14 . 1.378(3)
C13 C12 . 1.380(2)
C7 C6 . 1.382(3)
C7 H7 . 0.93
C29 C32 . 1.526(3)
C29 C31 . 1.531(3)
C29 C30 . 1.536(3)
C6 C5 . 1.382(3)
C6 H6 . 0.93
C11 C12 . 1.385(2)
C11 H11 . 0.93
C12 H12 . 0.93
C20 C19 . 1.379(3)
C20 H20 . 0.93
C23 H23A . 0.97
C23 H23B . 0.97
C25 C26 . 1.374(3)
C25 H25 . 0.93
C17 C18 . 1.378(3)
C17 H17 . 0.93
C28 C27 . 1.365(3)
C28 H28 . 0.93
C19 C18 . 1.368(3)
C19 H19 . 0.93
C30 H30A . 0.96
C30 H30B . 0.96
C30 H30C . 0.96
C5 C4 . 1.390(3)
C18 H18 . 0.93
C14 C15 . 1.388(3)
C14 H14 . 0.93
C32 H32A . 0.96
C32 H32B . 0.96
C32 H32C . 0.96
C31 H31A . 0.96
C31 H31B . 0.96
C31 H31C . 0.96
C27 C26 . 1.373(3)
C27 H27 . 0.93
C3 C4 . 1.380(3)
C3 H3 . 0.93
C15 H15 . 0.93
C26 H26 . 0.93
C4 H4 . 0.93
C9 H9A . 0.96
C9 H9B . 0.96
C9 H9C . 0.96
C8 H8A . 0.96
C8 H8B . 0.96
C8 H8C . 0.96
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O5 H5A O3 2_766 0.89 1.89 2.6308(17) 140.0
O5 H5B O2 . 0.89 1.90 2.6616(18) 143.7
