#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/48/2224801.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_2224801
loop_
_publ_author_name
'Wang, Wenguo'
'Barea, Elisa'
'Linares, Fátima'
_publ_section_title
;catena-Poly[[[triaquamanganese(II)]-μ-4,4'-bipyridine-κ²N:N'-[triaquamanganese(II)]-μ-pyrimidine-4,6-dicarboxylato-κ⁴N¹,O⁶:N³,O⁴]
 sulfate trihydrate]
;
_journal_coeditor_code           WM2288
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m86
_journal_page_last               m87
_journal_paper_doi               10.1107/S1600536809053896
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mn2 (C6 H2 N2 O4) (C10 H8 N2) (H2 O)6] S O4, 3H2 O'
_chemical_formula_moiety         'C16 H22 Mn2 N4 O10 +, O4 S -, 3(H2 O)'
_chemical_formula_sum            'C16 H28 Mn2 N4 O17 S'
_chemical_formula_weight         690.36
_chemical_name_systematic
;
catena-Poly[[[triaquamanganese(II)]-μ-4,4'-bipyridine-
κ²N:N'-[triaquamanganese(II)]-μ-pyrimidine-4,6-
dicarboxylato-κ⁴N¹,O⁶:N³,O⁴] sulfate
trihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.044(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.745(2)
_cell_length_b                   10.7639(14)
_cell_length_c                   14.1585(18)
_cell_measurement_reflns_used    5467
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.22
_cell_volume                     2666.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART APEX 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30075
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6219
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0414
_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)+(0.0452P)²+3.6924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                5467
_reflns_number_total             6219
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2288.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224801
_cod_database_fobs_code          2224801
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 Mn1 0.08050(2) 0.39447(4) 0.41167(3) 0.02939(11) Uani d . 1 . .
Mn Mn2 0.44821(2) 0.39042(4) 0.63222(3) 0.02798(11) Uani d . 1 . .
S S3 0.73306(3) -0.23319(6) 0.71958(5) 0.03205(15) Uani d . 1 . .
O O42 0.06099(10) 0.59414(18) 0.41849(16) 0.0379(4) Uani d . 1 . .
O O62 0.46593(10) 0.59002(17) 0.61315(15) 0.0347(4) Uani d . 1 . .
O O61 0.41374(11) 0.77834(18) 0.57634(16) 0.0402(5) Uani d . 1 . .
C C6 0.33123(13) 0.6050(2) 0.55476(18) 0.0254(5) Uani d . 1 . .
C C4 0.19647(13) 0.6050(2) 0.48627(19) 0.0269(5) Uani d . 1 . .
O O41 0.11712(12) 0.7803(2) 0.4390(2) 0.0518(6) Uani d . 1 . .
N N3 0.19627(11) 0.48139(19) 0.49708(16) 0.0282(4) Uani d . 1 . .
C C4B1 0.72311(13) 0.2647(2) 0.73258(18) 0.0275(5) Uani d . 1 . .
O O4S 0.68705(13) -0.1207(2) 0.6968(2) 0.0562(6) Uani d . 1 . .
N N1B1 0.57019(12) 0.3380(2) 0.67793(17) 0.0317(5) Uani d . 1 . .
C C61 0.41011(13) 0.6651(2) 0.58391(18) 0.0283(5) Uani d . 1 . .
N N1 0.33086(11) 0.48247(19) 0.56945(15) 0.0266(4) Uani d . 1 . .
O O3S 0.71671(16) -0.3041(3) 0.7977(2) 0.0683(8) Uani d . 1 . .
C C4B 0.80457(13) 0.2258(2) 0.76527(19) 0.0285(5) Uani d . 1 . .
O O2S 0.81545(12) -0.2037(2) 0.75528(17) 0.0502(6) Uani d . 1 . .
C C5 0.26391(13) 0.6720(2) 0.51419(19) 0.0292(5) Uani d . 1 . .
H H5 0.2640 0.7577 0.5061 0.035 Uiso calc R 1 . .
C C41 0.11792(14) 0.6673(3) 0.4435(2) 0.0322(5) Uani d . 1 . .
C C3B1 0.70266(15) 0.3893(3) 0.7259(2) 0.0393(7) Uani d . 1 . .
H H3B1 0.7398 0.4508 0.7388 0.047 Uiso calc R 1 . .
C C6B1 0.66448(14) 0.1778(2) 0.7099(2) 0.0320(5) Uani d . 1 . .
H H6B1 0.6755 0.0933 0.7131 0.038 Uiso calc R 1 . .
C C5B1 0.58987(14) 0.2179(3) 0.6825(2) 0.0347(6) Uani d . 1 . .
H H5B1 0.5513 0.1585 0.6664 0.042 Uiso calc R 1 . .
C C5B 0.82614(16) 0.1080(3) 0.7465(2) 0.0399(7) Uani d . 1 . .
H H5B 0.7892 0.0508 0.7103 0.048 Uiso calc R 1 . .
C C2B1 0.62669(15) 0.4210(3) 0.6999(2) 0.0397(6) Uani d . 1 . .
H H2B1 0.6142 0.5049 0.6975 0.048 Uiso calc R 1 . .
C C2 0.26343(13) 0.4251(2) 0.53933(19) 0.0288(5) Uani d . 1 . .
H H2 0.2633 0.3396 0.5485 0.035 Uiso calc R 1 . .
C C3B 0.86230(16) 0.3063(3) 0.8178(3) 0.0486(8) Uani d . 1 . .
H H3B 0.8509 0.3867 0.8318 0.058 Uiso calc R 1 . .
O O1S 0.71547(15) -0.3118(3) 0.6300(2) 0.0710(8) Uani d . 1 . .
C C6B 0.90251(15) 0.0755(3) 0.7817(2) 0.0372(6) Uani d . 1 . .
H H6B 0.9157 -0.0042 0.7685 0.045 Uiso calc R 1 . .
C C2B 0.93727(16) 0.2667(3) 0.8495(3) 0.0541(9) Uani d . 1 . .
H H2B 0.9754 0.3228 0.8842 0.065 Uiso calc R 1 . .
N N1B 0.95814(12) 0.1532(2) 0.83358(18) 0.0332(5) Uani d . 1 . .
O O1W 0.10573(14) 0.4228(2) 0.27392(19) 0.0519(6) Uani d D 1 . .
H H1AW 0.0712(16) 0.435(4) 0.2194(15) 0.062 Uiso d D 1 . .
H H1BW 0.1360(18) 0.375(3) 0.264(3) 0.062 Uiso d D 1 . .
O O2W 0.43373(12) 0.3359(3) 0.48008(17) 0.0513(6) Uani d D 1 . .
H H2BW 0.4601(19) 0.363(4) 0.449(3) 0.062 Uiso d D 1 . .
H H2AW 0.3894(8) 0.326(4) 0.442(2) 0.062 Uiso d D 1 . .
O O21W 0.40118(13) 0.2081(2) 0.63974(18) 0.0447(5) Uani d D 1 . .
H H21A 0.3698(16) 0.209(3) 0.668(2) 0.054 Uiso d D 1 . .
H H21B 0.386(2) 0.152(2) 0.597(2) 0.054 Uiso d D 1 . .
O O11W 0.07172(11) 0.3346(2) 0.55418(16) 0.0440(5) Uani d D 1 . .
H H11A 0.0316(11) 0.344(4) 0.564(3) 0.053 Uiso d D 1 . .
H H11B 0.1089(13) 0.329(4) 0.6068(15) 0.053 Uiso d D 1 . .
O O5W 0.33986(19) 0.0155(3) 0.5038(2) 0.0762(9) Uani d . 1 . .
H H5AW 0.3389 0.0424 0.4493 0.091 Uiso d R 1 . .
H H5BW 0.3658 -0.0473 0.5088 0.091 Uiso d R 1 . .
O O4W -0.0045(3) 0.4496(4) 0.0930(3) 0.1043(14) Uani d D 1 . .
H H4AW -0.041(2) 0.401(5) 0.076(5) 0.125 Uiso d D 1 . .
H H4BW 0.014(4) 0.418(6) 0.054(4) 0.125 Uiso d D 1 . .
O O3W 0.1920(3) 0.0473(4) 0.5488(3) 0.1201(15) Uani d . 1 . .
H H3AW 0.1503 0.0425 0.5549 0.144 Uiso d R 1 . .
H H3BW 0.2201 0.0916 0.5941 0.144 Uiso d R 1 . .
O O12W 0.12484(14) 0.2100(2) 0.40278(19) 0.0480(5) Uani d D 1 . .
H H12A 0.1488(19) 0.169(3) 0.4530(18) 0.058 Uiso d D 1 . .
H H12B 0.1474(19) 0.199(4) 0.364(2) 0.058 Uiso d D 1 . .
O O22W 0.45581(11) 0.4068(2) 0.79051(16) 0.0377(4) Uani d D 1 . .
H H22A 0.4150(10) 0.391(3) 0.797(3) 0.045 Uiso d D 1 . .
H H22B 0.4929(13) 0.371(3) 0.831(2) 0.045 Uiso d D 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'
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
O12W Mn1 O11W . . 86.62(9) ?
O12W Mn1 O1W . . 82.31(9) ?
O11W Mn1 O1W . . 168.25(9) ?
O12W Mn1 O42 . . 166.73(8) ?
O11W Mn1 O42 . . 100.38(9) ?
O1W Mn1 O42 . . 89.74(9) ?
O12W Mn1 N1B . 4_465 96.20(9) ?
O11W Mn1 N1B . 4_465 89.12(8) ?
O1W Mn1 N1B . 4_465 95.96(9) ?
O42 Mn1 N1B . 4_465 95.17(8) ?
O12W Mn1 N3 . . 95.45(9) ?
O11W Mn1 N3 . . 90.24(8) ?
O1W Mn1 N3 . . 86.91(9) ?
O42 Mn1 N3 . . 73.43(7) ?
N1B Mn1 N3 4_465 . 168.27(8) ?
O2W Mn2 O21W . . 83.99(10) ?
O2W Mn2 O22W . . 168.25(9) ?
O21W Mn2 O22W . . 84.33(8) ?
O2W Mn2 O62 . . 96.50(9) ?
O21W Mn2 O62 . . 165.68(8) ?
O22W Mn2 O62 . . 95.12(8) ?
O2W Mn2 N1B1 . . 88.22(8) ?
O21W Mn2 N1B1 . . 98.64(9) ?
O22W Mn2 N1B1 . . 92.31(8) ?
O62 Mn2 N1B1 . . 95.68(8) ?
O2W Mn2 N1 . . 88.34(8) ?
O21W Mn2 N1 . . 93.45(8) ?
O22W Mn2 N1 . . 93.60(7) ?
O62 Mn2 N1 . . 72.29(7) ?
N1B1 Mn2 N1 . . 167.02(8) ?
O4S S3 O1S . . 111.02(17) ?
O4S S3 O3S . . 109.49(15) ?
O1S S3 O3S . . 108.10(19) ?
O4S S3 O2S . . 111.16(14) ?
O1S S3 O2S . . 107.70(14) ?
O3S S3 O2S . . 109.30(16) ?
C41 O42 Mn1 . . 118.98(16) ?
C61 O62 Mn2 . . 121.17(15) ?
N1 C6 C5 . . 121.5(2) ?
N1 C6 C61 . . 115.7(2) ?
C5 C6 C61 . . 122.7(2) ?
N3 C4 C5 . . 121.6(2) ?
N3 C4 C41 . . 116.0(2) ?
C5 C4 C41 . . 122.3(2) ?
C2 N3 C4 . . 117.6(2) ?
C2 N3 Mn1 . . 128.39(17) ?
C4 N3 Mn1 . . 112.93(16) ?
C3B1 C4B1 C6B1 . . 117.3(2) ?
C3B1 C4B1 C4B . . 121.4(2) ?
C6B1 C4B1 C4B . . 121.3(2) ?
C2B1 N1B1 C5B1 . . 117.0(2) ?
C2B1 N1B1 Mn2 . . 123.17(18) ?
C5B1 N1B1 Mn2 . . 119.85(17) ?
O61 C61 O62 . . 126.6(2) ?
O61 C61 C6 . . 118.3(2) ?
O62 C61 C6 . . 115.1(2) ?
C2 N1 C6 . . 117.7(2) ?
C2 N1 Mn2 . . 126.51(17) ?
C6 N1 Mn2 . . 115.55(15) ?
C3B C4B C5B . . 116.9(2) ?
C3B C4B C4B1 . . 120.7(2) ?
C5B C4B C4B1 . . 122.4(2) ?
C4 C5 C6 . . 116.7(2) ?
C4 C5 H5 . . 121.6 ?
C6 C5 H5 . . 121.6 ?
O41 C41 O42 . . 127.7(2) ?
O41 C41 C4 . . 116.8(2) ?
O42 C41 C4 . . 115.5(2) ?
C2B1 C3B1 C4B1 . . 119.4(2) ?
C2B1 C3B1 H3B1 . . 120.3 ?
C4B1 C3B1 H3B1 . . 120.3 ?
C5B1 C6B1 C4B1 . . 119.5(2) ?
C5B1 C6B1 H6B1 . . 120.3 ?
C4B1 C6B1 H6B1 . . 120.3 ?
N1B1 C5B1 C6B1 . . 123.3(2) ?
N1B1 C5B1 H5B1 . . 118.3 ?
C6B1 C5B1 H5B1 . . 118.3 ?
C6B C5B C4B . . 119.9(3) ?
C6B C5B H5B . . 120.0 ?
C4B C5B H5B . . 120.0 ?
N1B1 C2B1 C3B1 . . 123.6(3) ?
N1B1 C2B1 H2B1 . . 118.2 ?
C3B1 C2B1 H2B1 . . 118.2 ?
N3 C2 N1 . . 124.7(2) ?
N3 C2 H2 . . 117.6 ?
N1 C2 H2 . . 117.6 ?
C4B C3B C2B . . 119.5(3) ?
C4B C3B H3B . . 120.3 ?
C2B C3B H3B . . 120.3 ?
N1B C6B C5B . . 123.0(3) ?
N1B C6B H6B . . 118.5 ?
C5B C6B H6B . . 118.5 ?
N1B C2B C3B . . 123.9(3) ?
N1B C2B H2B . . 118.1 ?
C3B C2B H2B . . 118.1 ?
C2B N1B C6B . . 116.8(2) ?
C2B N1B Mn1 . 4_666 116.33(18) ?
C6B N1B Mn1 . 4_666 126.39(18) ?
Mn1 O1W H1AW . . 121(3) ?
Mn1 O1W H1BW . . 117(3) ?
H1AW O1W H1BW . . 107(4) ?
Mn2 O2W H2BW . . 124(3) ?
Mn2 O2W H2AW . . 115(3) ?
H2BW O2W H2AW . . 111(4) ?
Mn2 O21W H21A . . 113(3) ?
Mn2 O21W H21B . . 131(3) ?
H21A O21W H21B . . 104(4) ?
Mn1 O11W H11A . . 120(3) ?
Mn1 O11W H11B . . 123(3) ?
H11A O11W H11B . . 113(4) ?
H5AW O5W H5BW . . 100.7 ?
H4AW O4W H4BW . . 93(6) ?
H3AW O3W H3BW . . 108.8 ?
Mn1 O12W H12A . . 123(3) ?
Mn1 O12W H12B . . 118(3) ?
H12A O12W H12B . . 105(4) ?
Mn2 O22W H22A . . 112(3) ?
Mn2 O22W H22B . . 114(2) ?
H22A O22W H22B . . 115(3) ?
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
Mn1 O12W . 2.174(2) y
Mn1 O11W . 2.180(2) y
Mn1 O1W . 2.187(2) y
Mn1 O42 . 2.188(2) y
Mn1 N1B 4_465 2.219(2) y
Mn1 N3 . 2.272(2) y
Mn2 O2W . 2.154(2) y
Mn2 O21W . 2.170(2) y
Mn2 O22W . 2.201(2) y
Mn2 O62 . 2.2055(19) y
Mn2 N1B1 . 2.214(2) y
Mn2 N1 . 2.282(2) y
S3 O4S . 1.454(2) ?
S3 O1S . 1.461(2) ?
S3 O3S . 1.463(3) ?
S3 O2S . 1.477(2) ?
O42 C41 . 1.270(3) ?
O62 C61 . 1.268(3) ?
O61 C61 . 1.228(3) ?
C6 N1 . 1.336(3) ?
C6 C5 . 1.386(3) ?
C6 C61 . 1.528(3) ?
C4 N3 . 1.339(3) ?
C4 C5 . 1.384(3) ?
C4 C41 . 1.531(3) ?
O41 C41 . 1.217(3) ?
N3 C2 . 1.330(3) ?
C4B1 C3B1 . 1.389(4) ?
C4B1 C6B1 . 1.390(3) ?
C4B1 C4B . 1.488(3) ?
N1B1 C2B1 . 1.335(3) ?
N1B1 C5B1 . 1.340(3) ?
N1 C2 . 1.332(3) ?
C4B C3B . 1.377(4) ?
C4B C5B . 1.385(4) ?
C5 H5 . 0.9300 ?
C3B1 C2B1 . 1.380(4) ?
C3B1 H3B1 . 0.9300 ?
C6B1 C5B1 . 1.380(3) ?
C6B1 H6B1 . 0.9300 ?
C5B1 H5B1 . 0.9300 ?
C5B C6B . 1.381(4) ?
C5B H5B . 0.9300 ?
C2B1 H2B1 . 0.9300 ?
C2 H2 . 0.9300 ?
C3B C2B . 1.380(4) ?
C3B H3B . 0.9300 ?
C6B N1B . 1.333(3) ?
C6B H6B . 0.9300 ?
C2B N1B . 1.326(4) ?
C2B H2B . 0.9300 ?
N1B Mn1 4_666 2.219(2) ?
O1W H1AW . 0.820(5) ?
O1W H1BW . 0.818(5) ?
O2W H2BW . 0.820(5) ?
O2W H2AW . 0.818(5) ?
O21W H21A . 0.820(5) ?
O21W H21B . 0.821(5) ?
O11W H11A . 0.820(5) ?
O11W H11B . 0.819(5) ?
O5W H5AW . 0.8183 ?
O5W H5BW . 0.8202 ?
O4W H4AW . 0.819(5) ?
O4W H4BW . 0.820(5) ?
O3W H3AW . 0.8192 ?
O3W H3BW . 0.8207 ?
O12W H12A . 0.820(5) ?
O12W H12B . 0.819(5) ?
O22W H22A . 0.821(5) ?
O22W H22B . 0.819(5) ?
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
O1W H1AW O4W . 0.820(5) 1.849(8) 2.667(5) 176(4)
O1W H1BW O2S 3_656 0.818(5) 2.113(16) 2.891(3) 159(4)
O2W H2BW O62 3_666 0.820(5) 1.960(8) 2.775(3) 172(4)
O2W H2AW O1S 3_656 0.818(5) 1.868(8) 2.681(3) 172(4)
O21W H21A O3S 2_656 0.820(5) 1.859(11) 2.663(3) 166(4)
O21W H21B O5W . 0.821(5) 1.966(8) 2.782(4) 172(4)
O11W H11A O42 3_566 0.820(5) 1.954(10) 2.760(3) 167(4)
O11W H11B O2S 2_656 0.819(5) 1.990(10) 2.797(3) 168(4)
O5W H5AW O4S 3_656 0.82 2.12 2.927(4) 168.3
O5W H5BW O61 1_545 0.82 2.15 2.910(3) 153.8
O4W H4AW O41 2_545 0.819(5) 1.890(12) 2.702(4) 170(6)
O4W H4BW O4W 3_565 0.820(5) 2.48(6) 2.908(7) 114(6)
O3W H3BW O3S 2_656 0.82 1.93 2.746(5) 178.1
O12W H12A O3W . 0.820(5) 1.851(11) 2.656(4) 167(4)
O12W H12B O2S 3_656 0.819(5) 2.039(11) 2.840(3) 166(4)
O22W H22A O4S 2_656 0.821(5) 1.950(8) 2.764(3) 171(3)
O22W H22B O61 2_646 0.819(5) 2.034(6) 2.852(3) 177(3)
