#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/74/2227469.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_2227469
loop_
_publ_author_name
'Zhang, Chun'
'Zhu, Hong-lin'
_publ_section_title
;
 Diaquabis(1,10-phenanthroline-κ²N,N')manganese(II)
 sulfate hexahydrate
;
_journal_coeditor_code           GW2091
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1446
_journal_page_last               m1447
_journal_paper_doi               10.1107/S160053681004211X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (C12 H8 N2)2 (H2 O)2] S O4, 6H2 O'
_chemical_formula_moiety         'C24 H20 Mn N4 O2 2+, O4 S 2-, 6(H2 O)'
_chemical_formula_sum            'C24 H32 Mn N4 O12 S'
_chemical_formula_weight         655.54
_chemical_name_systematic
;
Diaquabis(1,10-phenanthroline-κ²N,N')manganese(II) sulfate
hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.55(3)
_cell_angle_beta                 91.79(3)
_cell_angle_gamma                110.56(3)
_cell_formula_units_Z            2
_cell_length_a                   10.153(2)
_cell_length_b                   12.086(2)
_cell_length_c                   13.309(3)
_cell_measurement_reflns_used    13888
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.02
_cell_volume                     1420.3(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13888
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.583
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0566P)²+3.5944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                5780
_reflns_number_total             6388
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gw2091.cif
_cod_data_source_block           I
_cod_original_cell_volume        1420.2(5)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2227469
_cod_database_fobs_code          2227469
loop_
_symmetry_equiv_pos_as_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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.74982(5) 0.06218(4) 0.25508(3) 0.01016(12) Uani d . 1 . .
O O1 0.7338(2) 0.2453(2) 0.33132(17) 0.0170(4) Uani d . 1 . .
H H1B 0.6970 0.2809 0.2994 0.020 Uiso d . 1 . .
H H1C 0.7792 0.3034 0.3923 0.020 Uiso d . 1 . .
O O2 0.5755(2) 0.0179(2) 0.13690(17) 0.0160(4) Uani d . 1 . .
H H2B 0.5868 0.0808 0.1178 0.019 Uiso d . 1 . .
H H2C 0.5332 -0.0509 0.0822 0.019 Uiso d . 1 . .
N N3 0.8118(3) -0.1022(2) 0.15971(19) 0.0121(5) Uani d . 1 . .
N N4 0.9536(3) 0.1485(2) 0.1978(2) 0.0123(5) Uani d . 1 . .
C C13 0.7410(3) -0.2248(3) 0.1397(2) 0.0150(6) Uani d . 1 . .
H H13A 0.6498 -0.2503 0.1569 0.018 Uiso calc R 1 . .
C C14 0.7967(3) -0.3184(3) 0.0935(2) 0.0174(6) Uani d . 1 . .
H H14A 0.7435 -0.4034 0.0811 0.021 Uiso calc R 1 . .
C C15 0.9308(3) -0.2821(3) 0.0672(2) 0.0173(6) Uani d . 1 . .
H H15A 0.9698 -0.3424 0.0371 0.021 Uiso calc R 1 . .
C C16 1.0095(3) -0.1523(3) 0.0864(2) 0.0147(6) Uani d . 1 . .
C C17 1.1511(3) -0.1066(3) 0.0616(2) 0.0166(6) Uani d . 1 . .
H H17A 1.1942 -0.1635 0.0311 0.020 Uiso calc R 1 . .
C C18 1.2219(3) 0.0193(3) 0.0826(2) 0.0178(6) Uani d . 1 . .
H H18A 1.3137 0.0474 0.0670 0.021 Uiso calc R 1 . .
C C19 1.1588(3) 0.1097(3) 0.1280(2) 0.0144(6) Uani d . 1 . .
C C20 1.2288(3) 0.2411(3) 0.1497(2) 0.0175(6) Uani d . 1 . .
H H20A 1.3209 0.2732 0.1356 0.021 Uiso calc R 1 . .
C C21 1.1596(3) 0.3203(3) 0.1916(3) 0.0186(6) Uani d . 1 . .
H H21A 1.2036 0.4066 0.2047 0.022 Uiso calc R 1 . .
C C22 1.0223(3) 0.2718(3) 0.2150(2) 0.0149(6) Uani d . 1 . .
H H22A 0.9770 0.3274 0.2437 0.018 Uiso calc R 1 . .
C C23 1.0203(3) 0.0679(3) 0.1537(2) 0.0115(5) Uani d . 1 . .
C C24 0.9445(3) -0.0657(3) 0.1328(2) 0.0112(5) Uani d . 1 . .
N N1 0.6023(3) -0.0581(2) 0.3357(2) 0.0127(5) Uani d . 1 . .
N N2 0.8784(3) 0.1072(2) 0.4174(2) 0.0130(5) Uani d . 1 . .
C C1 0.4671(3) -0.1373(3) 0.2970(3) 0.0165(6) Uani d . 1 . .
H H1A 0.4259 -0.1441 0.2307 0.020 Uiso calc R 1 . .
C C2 0.3832(3) -0.2111(3) 0.3509(3) 0.0204(6) Uani d . 1 . .
H H2A 0.2891 -0.2655 0.3208 0.024 Uiso calc R 1 . .
C C3 0.4425(4) -0.2017(3) 0.4487(3) 0.0193(6) Uani d . 1 . .
H H3A 0.3889 -0.2502 0.4855 0.023 Uiso calc R 1 . .
C C4 0.5847(3) -0.1184(3) 0.4934(2) 0.0163(6) Uani d . 1 . .
C C5 0.6523(4) -0.1002(3) 0.5975(3) 0.0205(7) Uani d . 1 . .
H H5A 0.6034 -0.1484 0.6362 0.025 Uiso calc R 1 . .
C C6 0.7860(4) -0.0138(3) 0.6393(3) 0.0209(7) Uani d . 1 . .
H H6A 0.8266 -0.0014 0.7077 0.025 Uiso calc R 1 . .
C C7 0.8677(3) 0.0597(3) 0.5812(2) 0.0154(6) Uani d . 1 . .
C C8 1.0075(3) 0.1515(3) 0.6232(2) 0.0190(6) Uani d . 1 . .
H H8A 1.0509 0.1678 0.6920 0.023 Uiso calc R 1 . .
C C9 1.0791(3) 0.2168(3) 0.5617(3) 0.0186(6) Uani d . 1 . .
H H9A 1.1716 0.2772 0.5880 0.022 Uiso calc R 1 . .
C C10 1.0105(3) 0.1909(3) 0.4585(2) 0.0153(6) Uani d . 1 . .
H H10A 1.0602 0.2346 0.4170 0.018 Uiso calc R 1 . .
C C11 0.8066(3) 0.0417(3) 0.4773(2) 0.0124(5) Uani d . 1 . .
C C12 0.6609(3) -0.0479(3) 0.4332(2) 0.0122(5) Uani d . 1 . .
S S 0.63189(8) 0.32046(7) 0.10157(6) 0.01227(16) Uani d . 1 . .
O O3 0.5795(2) 0.1805(2) 0.04230(18) 0.0182(5) Uani d . 1 . .
O O4 0.5424(2) 0.3715(2) 0.05688(18) 0.0192(5) Uani d . 1 . .
O O5 0.6208(3) 0.3446(2) 0.21746(18) 0.0213(5) Uani d . 1 . .
O O6 0.7820(2) 0.3794(2) 0.09130(18) 0.0196(5) Uani d . 1 . .
O O7 0.8819(2) 0.4348(2) 0.53612(18) 0.0210(5) Uani d . 1 . .
H H7A 0.9164 0.4367 0.5964 0.025 Uiso d . 1 . .
H H7B 0.8201 0.4683 0.5535 0.025 Uiso d . 1 . .
O O8 1.0157(3) 0.5572(2) 0.25819(19) 0.0246(5) Uani d . 1 . .
H H8B 0.9358 0.5072 0.2170 0.029 Uiso d . 1 . .
H H8C 1.0653 0.5711 0.2094 0.029 Uiso d . 1 . .
O O11 0.8003(3) 0.3984(3) -0.1132(2) 0.0327(6) Uani d . 1 . .
H H11A 0.7345 0.4124 -0.1264 0.039 Uiso d . 1 . .
H H11B 0.7949 0.3809 -0.0561 0.039 Uiso d . 1 . .
O O10 1.3026(3) 0.4366(3) 0.4498(3) 0.0414(7) Uani d . 1 . .
H H10C 1.3469 0.4538 0.5125 0.050 Uiso d . 1 . .
H H10B 1.3551 0.4521 0.4037 0.050 Uiso d . 1 . .
O O9 0.5397(3) 0.5248(3) 0.3499(3) 0.0487(9) Uani d . 1 . .
H H9B 0.5623 0.4683 0.3043 0.058 Uiso d . 1 . .
H H9C 0.5554 0.5789 0.3190 0.058 Uiso d . 1 . .
O O12A 0.4571(6) 0.5666(5) 0.1826(4) 0.0202(8) Uani d P 0.50 A 1
O O12B 0.4397(6) 0.5565(5) 0.1271(4) 0.0202(8) Uani d P 0.50 B 2
H H12A 0.4689 0.4981 0.1028 0.024 Uiso d . 1 C 2
H H12B 0.4618 0.5773 0.0720 0.024 Uiso d . 1 D 2
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Mn O1 . . 86.91(9) ?
O2 Mn N4 . . 108.48(9) ?
O1 Mn N4 . . 92.43(9) ?
O2 Mn N1 . . 90.40(9) ?
O1 Mn N1 . . 102.38(9) ?
N4 Mn N1 . . 156.70(9) ?
O2 Mn N3 . . 95.75(9) ?
O1 Mn N3 . . 165.99(9) ?
N4 Mn N3 . . 73.66(9) ?
N1 Mn N3 . . 91.38(9) ?
O2 Mn N2 . . 160.56(9) ?
O1 Mn N2 . . 85.55(9) ?
N4 Mn N2 . . 89.74(9) ?
N1 Mn N2 . . 73.81(10) ?
N3 Mn N2 . . 95.89(9) ?
Mn O1 H1B . . 125.4 ?
Mn O1 H1C . . 127.7 ?
H1B O1 H1C . . 105.3 ?
Mn O2 H2B . . 110.5 ?
Mn O2 H2C . . 128.3 ?
H2B O2 H2C . . 108.8 ?
C13 N3 C24 . . 118.0(3) ?
C13 N3 Mn . . 127.2(2) ?
C24 N3 Mn . . 114.30(18) ?
C22 N4 C23 . . 118.0(3) ?
C22 N4 Mn . . 126.4(2) ?
C23 N4 Mn . . 115.07(19) ?
N3 C13 C14 . . 123.4(3) ?
N3 C13 H13A . . 118.3 ?
C14 C13 H13A . . 118.3 ?
C15 C14 C13 . . 118.9(3) ?
C15 C14 H14A . . 120.6 ?
C13 C14 H14A . . 120.6 ?
C14 C15 C16 . . 119.5(3) ?
C14 C15 H15A . . 120.2 ?
C16 C15 H15A . . 120.2 ?
C24 C16 C15 . . 117.4(3) ?
C24 C16 C17 . . 119.7(3) ?
C15 C16 C17 . . 122.9(3) ?
C18 C17 C16 . . 120.3(3) ?
C18 C17 H17A . . 119.9 ?
C16 C17 H17A . . 119.9 ?
C17 C18 C19 . . 121.7(3) ?
C17 C18 H18A . . 119.2 ?
C19 C18 H18A . . 119.2 ?
C23 C19 C20 . . 117.5(3) ?
C23 C19 C18 . . 119.4(3) ?
C20 C19 C18 . . 123.1(3) ?
C21 C20 C19 . . 119.1(3) ?
C21 C20 H20A . . 120.4 ?
C19 C20 H20A . . 120.4 ?
C20 C21 C22 . . 120.1(3) ?
C20 C21 H21A . . 120.0 ?
C22 C21 H21A . . 120.0 ?
N4 C22 C21 . . 122.6(3) ?
N4 C22 H22A . . 118.7 ?
C21 C22 H22A . . 118.7 ?
N4 C23 C19 . . 122.7(3) ?
N4 C23 C24 . . 117.9(3) ?
C19 C23 C24 . . 119.4(3) ?
N3 C24 C16 . . 122.8(3) ?
N3 C24 C23 . . 117.7(3) ?
C16 C24 C23 . . 119.5(3) ?
C1 N1 C12 . . 117.8(3) ?
C1 N1 Mn . . 126.8(2) ?
C12 N1 Mn . . 115.40(19) ?
C10 N2 C11 . . 118.4(3) ?
C10 N2 Mn . . 127.0(2) ?
C11 N2 Mn . . 114.51(19) ?
N1 C1 C2 . . 123.5(3) ?
N1 C1 H1A . . 118.3 ?
C2 C1 H1A . . 118.3 ?
C3 C2 C1 . . 118.8(3) ?
C3 C2 H2A . . 120.6 ?
C1 C2 H2A . . 120.6 ?
C2 C3 C4 . . 119.8(3) ?
C2 C3 H3A . . 120.1 ?
C4 C3 H3A . . 120.1 ?
C3 C4 C12 . . 117.4(3) ?
C3 C4 C5 . . 122.8(3) ?
C12 C4 C5 . . 119.7(3) ?
C6 C5 C4 . . 120.4(3) ?
C6 C5 H5A . . 119.8 ?
C4 C5 H5A . . 119.8 ?
C5 C6 C7 . . 121.9(3) ?
C5 C6 H6A . . 119.0 ?
C7 C6 H6A . . 119.0 ?
C8 C7 C11 . . 117.4(3) ?
C8 C7 C6 . . 123.2(3) ?
C11 C7 C6 . . 119.4(3) ?
C9 C8 C7 . . 119.5(3) ?
C9 C8 H8A . . 120.3 ?
C7 C8 H8A . . 120.3 ?
C8 C9 C10 . . 119.0(3) ?
C8 C9 H9A . . 120.5 ?
C10 C9 H9A . . 120.5 ?
N2 C10 C9 . . 123.2(3) ?
N2 C10 H10A . . 118.4 ?
C9 C10 H10A . . 118.4 ?
N2 C11 C7 . . 122.5(3) ?
N2 C11 C12 . . 118.4(3) ?
C7 C11 C12 . . 119.1(3) ?
N1 C12 C4 . . 122.7(3) ?
N1 C12 C11 . . 117.8(3) ?
C4 C12 C11 . . 119.5(3) ?
O6 S O4 . . 110.88(14) ?
O6 S O5 . . 109.53(14) ?
O4 S O5 . . 109.66(13) ?
O6 S O3 . . 109.29(14) ?
O4 S O3 . . 109.25(14) ?
O5 S O3 . . 108.16(14) ?
H7A O7 H7B . . 103.2 ?
H8B O8 H8C . . 98.4 ?
H11A O11 H11B . . 109.4 ?
H10C O10 H10B . . 115.7 ?
H9B O9 H9C . . 100.2 ?
H12A O12B H12B . . 88.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn O2 . 2.119(2) ?
Mn O1 . 2.171(2) ?
Mn N4 . 2.251(3) ?
Mn N1 . 2.264(3) ?
Mn N3 . 2.279(3) ?
Mn N2 . 2.282(3) ?
O1 H1B . 0.8549 ?
O1 H1C . 0.8553 ?
O2 H2B . 0.8511 ?
O2 H2C . 0.8548 ?
N3 C13 . 1.326(4) ?
N3 C24 . 1.362(4) ?
N4 C22 . 1.337(4) ?
N4 C23 . 1.363(4) ?
C13 C14 . 1.409(4) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.372(5) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.415(4) ?
C15 H15A . 0.9300 ?
C16 C24 . 1.411(4) ?
C16 C17 . 1.440(4) ?
C17 C18 . 1.358(5) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.430(4) ?
C18 H18A . 0.9300 ?
C19 C23 . 1.413(4) ?
C19 C20 . 1.413(4) ?
C20 C21 . 1.364(5) ?
C20 H20A . 0.9300 ?
C21 C22 . 1.399(4) ?
C21 H21A . 0.9300 ?
C22 H22A . 0.9300 ?
C23 C24 . 1.445(4) ?
N1 C1 . 1.330(4) ?
N1 C12 . 1.359(4) ?
N2 C10 . 1.324(4) ?
N2 C11 . 1.358(4) ?
C1 C2 . 1.403(4) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.368(5) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.405(5) ?
C3 H3A . 0.9300 ?
C4 C12 . 1.413(4) ?
C4 C5 . 1.439(4) ?
C5 C6 . 1.345(5) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.434(4) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.410(5) ?
C7 C11 . 1.413(4) ?
C8 C9 . 1.374(5) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.402(4) ?
C9 H9A . 0.9300 ?
C10 H10A . 0.9300 ?
C11 C12 . 1.449(4) ?
S O6 . 1.471(2) ?
S O4 . 1.471(2) ?
S O5 . 1.486(2) ?
S O3 . 1.488(2) ?
O7 H7A . 0.8553 ?
O7 H7B . 0.8584 ?
O8 H8B . 0.8548 ?
O8 H8C . 0.8587 ?
O11 H11A . 0.7729 ?
O11 H11B . 0.8533 ?
O10 H10C . 0.8590 ?
O10 H10B . 0.8503 ?
O9 H9B . 0.8535 ?
O9 H9C . 0.8577 ?
O12A H12A . 1.1482 ?
O12B H12A . 0.8306 ?
O12B H12B . 0.8628 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1B O5 . . 1_555 0.86 1.82 2.670(4) 174 y
O1 H1C O7 . . 1_555 0.86 1.99 2.843(3) 178 y
O2 H2B O3 . . 1_555 0.85 1.83 2.656(3) 164 y
O2 H2C O3 . . 2_655 0.86 1.84 2.684(3) 168 y
O7 H7A O8 . . 2_766 0.86 2.00 2.856(3) 176 y
O7 H7B O10 . . 2_766 0.86 1.98 2.799(4) 160 y
O8 H8B O6 . . 1_555 0.86 2.01 2.842(4) 165 y
O8 H8C O11 . . 2_765 0.86 1.93 2.778(4) 171 y
O9 H9B O5 . . 1_555 0.85 1.85 2.704(4) 174 y
O9 H9C O12A . . 1_555 0.86 1.98 2.617(7) 131 y
O10 H10B O9 . . 1_655 0.85 2.04 2.836(5) 157 y
O10 H10C O9 . . 2_766 0.86 2.02 2.875(5) 172 y
O11 H11A O12B . . 2_665 0.77 1.93 2.691(7) 166 y
O11 H11B O6 . . 1_555 0.85 1.98 2.813(4) 167 y
O12A H12A O4 . . 1_555 1.15 1.87 2.827(6) 138 y
O12B H12B O4 . . 2_665 0.86 2.01 2.851(6) 164 y
