#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/74/2237418.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2237418
loop_
_publ_author_name
'Sun, Wei'
_publ_section_title
;
 catena-Poly[[[triaqua[3-(4-carboxyphenoxy)phthalato-κO²]manganese(II)]-μ-4,4'-bipyridine-κ²N:N']
 4,4'-bipyridine monosolvate dihydrate]
;
_journal_coeditor_code           WM2704
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m124
_journal_paper_doi               10.1107/S1600536813000585
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Mn (C15 H8 O7) (C10 H8 N2) (H2 O)3], C10 H8 N2, 2H2 O'
_chemical_formula_moiety         'C25 H22 Mn N2 O10, C10 H8 N2, 2(H2 O)'
_chemical_formula_sum            'C35 H34 Mn N4 O12'
_chemical_formula_weight         757.60
_chemical_name_systematic
;
catena-Poly[[[triaqua[3-(4-carboxyphenoxy)phthalato-
κO²]manganese(II)]-μ-4,4'-bipyridine-κ²N:N']
4,4'-bipyridine monosolvate dihydrate]
;
_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                110.275(3)
_cell_angle_beta                 95.0280(10)
_cell_angle_gamma                94.9700(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7650(10)
_cell_length_b                   11.883(2)
_cell_length_c                   14.5740(10)
_cell_measurement_reflns_used    4836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.75
_cell_volume                     1728.4(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9338
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.9561
_exptl_absorpt_correction_T_min  0.9230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6673
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0335
_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)+(0.0504P)²+0.3087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                5695
_reflns_number_total             6673
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2704.cif
_cod_data_source_block           I
_cod_database_code               2237418
_cod_database_fobs_code          2237418
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_symmetry_multiplicity
C C1 0.22064(17) 0.38214(17) 0.09394(13) 0.0351(4) Uani d . 1 1
C C2 0.21923(16) 0.32151(16) 0.16976(12) 0.0306(4) Uani d . 1 1
C C3 0.30439(18) 0.23977(18) 0.16908(14) 0.0405(4) Uani d . 1 1
H H3 0.3594 0.2230 0.1217 0.049 Uiso calc R 1 1
C C4 0.3092(2) 0.1829(2) 0.23714(17) 0.0497(5) Uani d . 1 1
H H4 0.3654 0.1271 0.2347 0.060 Uiso calc R 1 1
C C5 0.2290(2) 0.2101(2) 0.30932(16) 0.0460(5) Uani d . 1 1
H H5 0.2319 0.1736 0.3564 0.055 Uiso calc R 1 1
C C6 0.14559(16) 0.29131(17) 0.31048(13) 0.0331(4) Uani d . 1 1
C C7 0.13674(15) 0.34762(15) 0.24158(12) 0.0279(3) Uani d . 1 1
C C8 0.04632(16) 0.44143(16) 0.25351(12) 0.0297(4) Uani d . 1 1
C C9 -0.03649(17) 0.26350(17) 0.38774(12) 0.0326(4) Uani d . 1 1
C C10 -0.10301(19) 0.31301(19) 0.46616(14) 0.0436(5) Uani d . 1 1
H H10 -0.0692 0.3839 0.5175 0.052 Uiso calc R 1 1
C C11 -0.2197(2) 0.25630(19) 0.46742(15) 0.0452(5) Uani d . 1 1
H H11 -0.2649 0.2898 0.5198 0.054 Uiso calc R 1 1
C C12 -0.27071(17) 0.14997(17) 0.39170(14) 0.0362(4) Uani d . 1 1
C C13 -0.19944(18) 0.09888(18) 0.31669(14) 0.0389(4) Uani d . 1 1
H H13 -0.2310 0.0255 0.2673 0.047 Uiso calc R 1 1
C C14 -0.08209(18) 0.15488(18) 0.31369(13) 0.0390(4) Uani d . 1 1
H H14 -0.0352 0.1200 0.2629 0.047 Uiso calc R 1 1
C C15 -0.40006(18) 0.09199(19) 0.38805(16) 0.0414(5) Uani d . 1 1
C C16 -0.27139(18) 0.5215(2) 0.39115(14) 0.0424(5) Uani d . 1 1
H H16 -0.1840 0.5327 0.4007 0.051 Uiso calc R 1 1
C C17 -0.33425(18) 0.5189(2) 0.46953(13) 0.0411(5) Uani d . 1 1
H H17 -0.2889 0.5278 0.5294 0.049 Uiso calc R 1 1
C C18 -0.46457(16) 0.50325(16) 0.45902(12) 0.0308(4) Uani d . 1 1
C C19 -0.52447(18) 0.4919(2) 0.36711(14) 0.0437(5) Uani d . 1 1
H H19 -0.6118 0.4822 0.3558 0.052 Uiso calc R 1 1
C C20 -0.45483(18) 0.4948(2) 0.29281(14) 0.0418(5) Uani d . 1 1
H H20 -0.4977 0.4866 0.2322 0.050 Uiso calc R 1 1
C C21 -0.33741(19) 0.22192(17) 0.15354(14) 0.0397(4) Uani d . 1 1
H H21 -0.2945 0.2486 0.2170 0.048 Uiso calc R 1 1
C C22 -0.40125(18) 0.10654(17) 0.11631(14) 0.0377(4) Uani d . 1 1
H H22 -0.4018 0.0585 0.1549 0.045 Uiso calc R 1 1
C C23 -0.46453(16) 0.06216(15) 0.02145(13) 0.0301(4) Uani d . 1 1
C C24 -0.4605(2) 0.14042(18) -0.03056(14) 0.0427(5) Uani d . 1 1
H H24 -0.5011 0.1153 -0.0947 0.051 Uiso calc R 1 1
C C25 -0.3962(2) 0.25575(18) 0.01303(14) 0.0433(5) Uani d . 1 1
H H25 -0.3966 0.3069 -0.0229 0.052 Uiso calc R 1 1
C C26 -0.1322(3) -0.1451(2) 0.10978(18) 0.0611(6) Uani d . 1 1
H H26 -0.2113 -0.1668 0.1239 0.073 Uiso calc R 1 1
C C27 -0.1236(2) -0.0724(2) 0.05370(17) 0.0540(5) Uani d . 1 1
H H27 -0.1954 -0.0462 0.0316 0.065 Uiso calc R 1 1
C C28 -0.0072(2) -0.03880(19) 0.03055(15) 0.0456(5) Uani d . 1 1
C C29 0.0937(3) -0.0820(3) 0.0666(2) 0.0759(8) Uani d . 1 1
H H29 0.1740 -0.0628 0.0531 0.091 Uiso calc R 1 1
C C30 0.0760(3) -0.1537(3) 0.1224(2) 0.0828(9) Uani d . 1 1
H H30 0.1459 -0.1811 0.1459 0.099 Uiso calc R 1 1
C C31 0.2674(2) 0.1347(2) 0.54507(17) 0.0488(5) Uani d . 1 1
H H31 0.3170 0.2031 0.5897 0.059 Uiso calc R 1 1
C C32 0.1434(2) 0.1140(2) 0.55870(16) 0.0476(5) Uani d . 1 1
H H32 0.1111 0.1678 0.6114 0.057 Uiso calc R 1 1
C C33 0.06698(17) 0.01304(17) 0.49382(13) 0.0346(4) Uani d . 1 1
C C34 0.1222(2) -0.0622(2) 0.41663(16) 0.0470(5) Uani d . 1 1
H H34 0.0751 -0.1310 0.3704 0.056 Uiso calc R 1 1
C C35 0.2468(2) -0.0349(2) 0.40867(17) 0.0503(5) Uani d . 1 1
H H35 0.2820 -0.0869 0.3567 0.060 Uiso calc R 1 1
N N1 -0.33367(14) 0.29750(13) 0.10383(11) 0.0338(3) Uani d . 1 1
N N2 -0.32931(14) 0.50875(13) 0.30290(10) 0.0322(3) Uani d . 1 1
N N3 -0.0353(3) -0.18546(18) 0.14443(15) 0.0660(6) Uani d . 1 1
N N4 0.31901(15) 0.06186(16) 0.47140(13) 0.0441(4) Uani d . 1 1
O O1 0.31950(14) 0.38603(18) 0.05648(12) 0.0632(5) Uani d . 1 1
O O2 0.12403(13) 0.42516(15) 0.07502(11) 0.0503(4) Uani d . 1 1
O O3 0.09298(13) 0.54964(12) 0.29372(11) 0.0482(4) Uani d . 1 1
O O4 -0.06826(11) 0.40345(11) 0.22663(9) 0.0348(3) Uani d . 1 1
O O5 0.07611(12) 0.33003(12) 0.39048(9) 0.0390(3) Uani d . 1 1
O O6 -0.45077(14) 0.00500(14) 0.31796(12) 0.0570(4) Uani d . 1 1
O O7 -0.45369(14) 0.14505(15) 0.46598(12) 0.0591(4) Uani d . 1 1
H H7A -0.5359 0.1073 0.4620 0.089 Uiso d R 1 1
O O8 -0.09546(13) 0.65753(11) 0.24523(10) 0.0428(3) Uani d DU 1 1
H H8B -0.0773 0.6960 0.2039 0.064 Uiso d RD 1 1
H H8A -0.0193 0.6391 0.2712 0.064 Uiso d RD 1 1
O O9 -0.13290(12) 0.43834(12) 0.03593(9) 0.0394(3) Uani d DU 1 1
H H9A -0.0496 0.4192 0.0454 0.059 Uiso d RD 1 1
H H9B -0.1268 0.4886 0.0025 0.059 Uiso d RD 1 1
O O10 -0.34951(13) 0.57337(13) 0.10870(10) 0.0467(4) Uani d D 1 1
H H10A -0.3992 0.6371 0.1457 0.070 Uiso d RD 1 1
H H10B -0.3349 0.5845 0.0581 0.070 Uiso d RD 1 1
O O11 0.47994(18) 0.25126(16) 0.77447(14) 0.0716(5) Uani d D 1 1
H H11B 0.5591 0.2710 0.7688 0.107 Uiso d RD 1 1
H H11A 0.4599 0.1757 0.7487 0.107 Uiso d RD 1 1
O O12 0.7365(2) 0.32408(19) 0.78175(19) 0.0974(7) Uani d D 1 1
H H12A 0.7474 0.3571 0.7392 0.146 Uiso d RD 1 1
H H12B 0.7518 0.3767 0.8394 0.146 Uiso d RD 1 1
Mn Mn1 -0.21832(2) 0.48542(2) 0.172224(18) 0.02771(9) Uani d U 1 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
O1 C1 O2 . 125.40(17)
O1 C1 C2 . 116.66(16)
O2 C1 C2 . 117.94(15)
C3 C2 C7 . 119.39(16)
C3 C2 C1 . 118.72(16)
C7 C2 C1 . 121.88(15)
C4 C3 C2 . 121.53(18)
C4 C3 H3 . 119.2
C2 C3 H3 . 119.2
C3 C4 C5 . 119.19(18)
C3 C4 H4 . 120.4
C5 C4 H4 . 120.4
C6 C5 C4 . 119.33(18)
C6 C5 H5 . 120.3
C4 C5 H5 . 120.3
C5 C6 C7 . 122.68(17)
C5 C6 O5 . 119.04(16)
C7 C6 O5 . 117.88(16)
C6 C7 C2 . 117.85(16)
C6 C7 C8 . 118.13(15)
C2 C7 C8 . 123.80(15)
O3 C8 O4 . 126.15(16)
O3 C8 C7 . 116.44(15)
O4 C8 C7 . 117.32(15)
O5 C9 C14 . 123.86(16)
O5 C9 C10 . 115.14(16)
C14 C9 C10 . 121.01(17)
C11 C10 C9 . 119.41(18)
C11 C10 H10 . 120.3
C9 C10 H10 . 120.3
C10 C11 C12 . 120.90(18)
C10 C11 H11 . 119.6
C12 C11 H11 . 119.6
C13 C12 C11 . 118.54(17)
C13 C12 C15 . 119.71(18)
C11 C12 C15 . 121.73(18)
C12 C13 C14 . 121.42(18)
C12 C13 H13 . 119.3
C14 C13 H13 . 119.3
C9 C14 C13 . 118.57(17)
C9 C14 H14 . 120.7
C13 C14 H14 . 120.7
O6 C15 O7 . 123.89(19)
O6 C15 C12 . 122.74(19)
O7 C15 C12 . 113.36(18)
N2 C16 C17 . 123.57(17)
N2 C16 H16 . 118.2
C17 C16 H16 . 118.2
C16 C17 C18 . 120.29(17)
C16 C17 H17 . 119.9
C18 C17 H17 . 119.9
C17 C18 C19 . 115.83(16)
C17 C18 C18 2_466 121.8(2)
C19 C18 C18 2_466 122.4(2)
C20 C19 C18 . 120.22(17)
C20 C19 H19 . 119.9
C18 C19 H19 . 119.9
N2 C20 C19 . 123.78(17)
N2 C20 H20 . 118.1
C19 C20 H20 . 118.1
N1 C21 C22 . 123.81(17)
N1 C21 H21 . 118.1
C22 C21 H21 . 118.1
C21 C22 C23 . 120.05(17)
C21 C22 H22 . 120.0
C23 C22 H22 . 120.0
C22 C23 C24 . 116.28(16)
C22 C23 C23 2_455 121.71(19)
C24 C23 C23 2_455 122.0(2)
C25 C24 C23 . 119.98(17)
C25 C24 H24 . 120.0
C23 C24 H24 . 120.0
N1 C25 C24 . 123.56(17)
N1 C25 H25 . 118.2
C24 C25 H25 . 118.2
N3 C26 C27 . 124.1(2)
N3 C26 H26 . 117.9
C27 C26 H26 . 117.9
C26 C27 C28 . 119.6(2)
C26 C27 H27 . 120.2
C28 C27 H27 . 120.2
C29 C28 C27 . 116.0(2)
C29 C28 C28 2 122.3(3)
C27 C28 C28 2 121.7(3)
C28 C29 C30 . 120.3(3)
C28 C29 H29 . 119.9
C30 C29 H29 . 119.9
N3 C30 C29 . 123.5(3)
N3 C30 H30 . 118.2
C29 C30 H30 . 118.2
N4 C31 C32 . 123.0(2)
N4 C31 H31 . 118.5
C32 C31 H31 . 118.5
C31 C32 C33 . 119.97(19)
C31 C32 H32 . 120.0
C33 C32 H32 . 120.0
C32 C33 C34 . 116.35(18)
C32 C33 C33 2_556 121.7(2)
C34 C33 C33 2_556 122.0(2)
C35 C34 C33 . 119.9(2)
C35 C34 H34 . 120.1
C33 C34 H34 . 120.1
N4 C35 C34 . 123.2(2)
N4 C35 H35 . 118.4
C34 C35 H35 . 118.4
C25 N1 C21 . 116.29(16)
C25 N1 Mn1 . 123.23(12)
C21 N1 Mn1 . 120.44(12)
C16 N2 C20 . 116.29(15)
C16 N2 Mn1 . 120.71(12)
C20 N2 Mn1 . 122.44(12)
C26 N3 C30 . 116.5(2)
C35 N4 C31 . 117.55(18)
C8 O4 Mn1 . 130.26(11)
C9 O5 C6 . 119.08(14)
C15 O7 H7A . 112.0
Mn1 O8 H8B . 113.1
Mn1 O8 H8A . 107.1
H8B O8 H8A . 108.2
Mn1 O9 H9A . 111.3
Mn1 O9 H9B . 121.5
H9A O9 H9B . 104.8
Mn1 O10 H10A . 126.1
Mn1 O10 H10B . 118.1
H10A O10 H10B . 108.6
H11B O11 H11A . 110.6
H12A O12 H12B . 110.1
O10 Mn1 O9 . 87.89(5)
O10 Mn1 O4 . 172.92(5)
O9 Mn1 O4 . 86.24(5)
O10 Mn1 O8 . 90.91(6)
O9 Mn1 O8 . 94.57(5)
O4 Mn1 O8 . 85.61(5)
O10 Mn1 N2 . 91.23(5)
O9 Mn1 N2 . 171.20(5)
O4 Mn1 N2 . 95.17(5)
O8 Mn1 N2 . 94.20(5)
O10 Mn1 N1 . 94.61(6)
O9 Mn1 N1 . 86.12(5)
O4 Mn1 N1 . 88.96(5)
O8 Mn1 N1 . 174.46(5)
N2 Mn1 N1 . 85.22(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O1 . 1.242(2)
C1 O2 . 1.248(2)
C1 C2 . 1.514(2)
C2 C3 . 1.390(3)
C2 C7 . 1.402(2)
C3 C4 . 1.380(3)
C3 H3 . 0.9300
C4 C5 . 1.388(3)
C4 H4 . 0.9300
C5 C6 . 1.371(3)
C5 H5 . 0.9300
C6 C7 . 1.388(2)
C6 O5 . 1.404(2)
C7 C8 . 1.518(2)
C8 O3 . 1.250(2)
C8 O4 . 1.255(2)
C9 O5 . 1.378(2)
C9 C14 . 1.380(3)
C9 C10 . 1.384(3)
C10 C11 . 1.378(3)
C10 H10 . 0.9300
C11 C12 . 1.387(3)
C11 H11 . 0.9300
C12 C13 . 1.386(3)
C12 C15 . 1.487(3)
C13 C14 . 1.387(3)
C13 H13 . 0.9300
C14 H14 . 0.9300
C15 O6 . 1.218(3)
C15 O7 . 1.305(3)
C16 N2 . 1.332(2)
C16 C17 . 1.385(3)
C16 H16 . 0.9300
C17 C18 . 1.387(3)
C17 H17 . 0.9300
C18 C19 . 1.391(3)
C18 C18 2_466 1.493(3)
C19 C20 . 1.378(3)
C19 H19 . 0.9300
C20 N2 . 1.336(2)
C20 H20 . 0.9300
C21 N1 . 1.335(2)
C21 C22 . 1.379(3)
C21 H21 . 0.9300
C22 C23 . 1.386(2)
C22 H22 . 0.9300
C23 C24 . 1.389(3)
C23 C23 2_455 1.496(3)
C24 C25 . 1.384(3)
C24 H24 . 0.9300
C25 N1 . 1.335(2)
C25 H25 . 0.9300
C26 N3 . 1.317(4)
C26 C27 . 1.382(3)
C26 H26 . 0.9300
C27 C28 . 1.387(3)
C27 H27 . 0.9300
C28 C29 . 1.379(4)
C28 C28 2 1.495(4)
C29 C30 . 1.380(4)
C29 H29 . 0.9300
C30 N3 . 1.324(4)
C30 H30 . 0.9300
C31 N4 . 1.325(3)
C31 C32 . 1.381(3)
C31 H31 . 0.9300
C32 C33 . 1.384(3)
C32 H32 . 0.9300
C33 C34 . 1.389(3)
C33 C33 2_556 1.488(4)
C34 C35 . 1.377(3)
C34 H34 . 0.9300
C35 N4 . 1.324(3)
C35 H35 . 0.9300
N1 Mn1 . 2.2982(15)
N2 Mn1 . 2.2852(14)
O4 Mn1 . 2.1842(12)
O7 H7A . 0.9440
O8 Mn1 . 2.2002(13)
O8 H8B . 0.8974
O8 H8A . 0.9473
O9 Mn1 . 2.1780(12)
O9 H9A . 0.9544
O9 H9B . 0.8941
O10 Mn1 . 2.1543(13)
O10 H10A . 0.9941
O10 H10B . 0.8189
O11 H11B . 0.8822
O11 H11A . 0.8438
O12 H12A . 0.8519
O12 H12B . 0.8467
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
O7 H7A N4 1_455 0.94 1.64 2.577(2) 170
O8 H8B N3 1_565 0.90 1.94 2.814(2) 166
O8 H8A O3 . 0.95 1.76 2.662(2) 158
O9 H9A O2 . 0.95 1.87 2.8035(19) 165
O9 H9B O2 2_565 0.89 1.77 2.6595(18) 174
O10 H10A O11 2_566 0.99 1.78 2.771(2) 173
O10 H10B O1 2_565 0.82 1.84 2.6545(19) 174
O11 H11B O12 . 0.88 1.93 2.803(3) 170
O11 H11A O6 2_556 0.84 2.02 2.847(2) 168
O12 H12A O3 2_666 0.85 2.14 2.802(3) 134
O12 H12B O2 2_666 0.85 2.45 3.139(3) 139
