#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/27/2222739.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_2222739
loop_
_publ_author_name
'Zhang, Bing-Yu'
'Nie, Jing-Jing'
'Xu, Duan-Jun'
_publ_section_title
;
 Bis[4-(4-pyridyl)pyridinium]
 μ-4,4'-bipyridine-bis[tetraaqua(4,4'-bipyridine)manganese(II)]
 bis(5-sulfonatobenzene-1,3-dicarboxylate) 4,4'-bipyridine solvate
 pentadecahydrate
;
_journal_coeditor_code           HK2741
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m975
_journal_page_last               m976
_journal_paper_doi               10.1107/S1600536809028359
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'(C10 H9 N2)2 [Mn2 (C10 H8 N2)3 (H2 O1)8] (C8 H3 O7 S)2, C10 H8 N2, 15H2 O'
_chemical_formula_moiety
'2(C10 H9 N2 +), C30 H40 Mn2 N6 O8 4+, 2(C8 H3 O7 S 3-), C10 H8 N2, 15(H2 O)'
_chemical_formula_sum            'C76 H102 Mn2 N12 O37 S2'
_chemical_formula_weight         1949.70
_chemical_name_systematic
;
Bis[4-(4-pyridyl)pyridinium]
μ-4,4'-bipyridine-bis[tetraaqua(4,4'-bipyridine)manganese(II)]
bis(5-sulfonatobenzene-1,3-dicarboxylate) 4,4'-bipyridine solvate
pentadecahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.704(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   45.393(13)
_cell_length_b                   10.946(3)
_cell_length_c                   19.641(6)
_cell_measurement_reflns_used    9036
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.8
_cell_volume                     9003(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50211
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.97
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0798P)²+12.578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                6521
_reflns_number_total             8729
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2741.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222739
_cod_database_fobs_code          2222739
loop_
_symmetry_equiv_pos_as_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_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 0.138711(10) 0.44260(4) 0.25751(2) 0.03510(14) Uani d . 1 . .
S S1 0.077589(19) 0.17856(7) 0.36556(4) 0.0411(2) Uani d . 1 . .
N N1 0.09707(6) 0.5538(2) 0.17267(14) 0.0435(6) Uani d . 1 . .
N N2 -0.05514(7) 0.7148(3) -0.09856(16) 0.0534(7) Uani d . 1 . .
N N3 0.18000(6) 0.3382(2) 0.34637(13) 0.0385(6) Uani d . 1 . .
N N4 0.13043(7) 0.9442(3) 0.27057(15) 0.0543(7) Uani d . 1 . .
H H4N 0.1125 0.9505 0.2243 0.081 Uiso d R 1 . .
N N5 0.27811(7) 0.8985(3) 0.57216(17) 0.0593(8) Uani d . 1 . .
N N6 0.07271(6) 0.9608(3) 0.15572(15) 0.0510(7) Uani d . 1 . .
O O1 0.16744(5) 0.60471(19) 0.29572(11) 0.0489(5) Uani d . 1 . .
H H1C 0.1850 0.6081 0.3420 0.073 Uiso d R 1 . .
H H1D 0.1735 0.6465 0.2610 0.073 Uiso d R 1 . .
O O2 0.15987(5) 0.41069(19) 0.17792(11) 0.0442(5) Uani d . 1 . .
H H2C 0.1660 0.4671 0.1603 0.066 Uiso d R 1 . .
H H2D 0.1584 0.3426 0.1524 0.066 Uiso d R 1 . .
O O3 0.11111(5) 0.27534(19) 0.22073(11) 0.0457(5) Uani d . 1 . .
H H3C 0.0932 0.2677 0.1802 0.069 Uiso d R 1 . .
H H3D 0.1041 0.2381 0.2557 0.069 Uiso d R 1 . .
O O4 0.11748(5) 0.4668(2) 0.33971(11) 0.0485(5) Uani d . 1 . .
H H4C 0.1000 0.4218 0.3420 0.073 Uiso d R 1 . .
H H4D 0.1242 0.5011 0.3831 0.073 Uiso d R 1 . .
O O5 0.16741(6) 0.38646(19) 0.60499(12) 0.0535(6) Uani d . 1 . .
O O6 0.17704(6) 0.2475(2) 0.69415(12) 0.0604(6) Uani d . 1 . .
O O7 0.12394(6) -0.2362(2) 0.50527(14) 0.0624(7) Uani d . 1 . .
O O8 0.15990(6) -0.1909(2) 0.61660(14) 0.0616(7) Uani d . 1 . .
O O9 0.04841(6) 0.1151(2) 0.35750(13) 0.0613(7) Uani d . 1 . .
O O10 0.09064(6) 0.1395(2) 0.31214(12) 0.0592(6) Uani d . 1 . .
O O11 0.07449(6) 0.3107(2) 0.36789(13) 0.0566(6) Uani d . 1 . .
O O1W 0.14542(7) 0.5424(2) 0.48152(13) 0.0640(7) Uani d . 1 . .
H H1A 0.1522 0.4881 0.5219 0.096 Uiso d R 1 . .
H H1B 0.1400 0.6198 0.4980 0.096 Uiso d R 1 . .
O O2W 0.07443(8) -0.2903(3) 0.36216(18) 0.0979(10) Uani d . 1 . .
H H2A 0.0661 -0.3634 0.3735 0.147 Uiso d R 1 . .
H H2B 0.0898 -0.2683 0.4068 0.147 Uiso d R 1 . .
O O3W 0.02684(10) -0.1253(3) 0.3116(2) 0.1214(13) Uani d . 1 . .
H H3A 0.0437 -0.1809 0.3167 0.182 Uiso d R 1 . .
H H3B 0.0338 -0.0454 0.3323 0.182 Uiso d R 1 . .
O O4W 0.02979(10) 0.5171(3) 0.3142(3) 0.1261(14) Uani d . 1 . .
H H4A 0.0372 0.4416 0.3155 0.189 Uiso d R 1 . .
H H4B1 0.0090 0.5344 0.2805 0.189 Uiso d PR 0.50 . .
H H4B2 0.0307 0.5587 0.2779 0.189 Uiso d PR 0.50 . .
O O5W 0.22098(10) -0.1454(6) 0.7192(3) 0.184(3) Uani d . 1 . .
H H5A 0.2045 -0.1664 0.6739 0.276 Uiso d R 1 . .
H H5B 0.2303 -0.2172 0.7111 0.276 Uiso d R 1 . .
O O6W 0.23851(10) 0.1545(6) 0.7469(3) 0.176(2) Uani d . 1 . .
H H6A 0.2159 0.1764 0.7353 0.264 Uiso d R 1 . .
H H6B 0.2445 0.1076 0.7903 0.264 Uiso d R 1 . .
O O7W 0.2369(2) 0.4673(9) 0.7033(5) 0.304(5) Uani d . 1 . .
H H7A 0.2183 0.4341 0.6714 0.456 Uiso d R 1 . .
H H7B 0.2418 0.4293 0.7472 0.456 Uiso d R 1 . .
O O8W 0.0000 0.2607(10) 0.2500 0.248(5) Uani d S 1 . .
H H8A 0.0160 0.2064 0.2737 0.371 Uiso d R 1 . .
C C1 0.07441(9) 0.6011(4) 0.19136(18) 0.0611(10) Uani d . 1 . .
H H1 0.0783 0.6077 0.2413 0.073 Uiso calc R 1 . .
C C2 0.04520(9) 0.6413(4) 0.14079(18) 0.0620(10) Uani d . 1 . .
H H2 0.0302 0.6736 0.1574 0.074 Uiso calc R 1 . .
C C3 0.03820(7) 0.6338(3) 0.06573(16) 0.0399(7) Uani d . 1 . .
C C4 0.06260(8) 0.5909(3) 0.04616(18) 0.0530(9) Uani d . 1 . .
H H4 0.0600 0.5881 -0.0032 0.064 Uiso calc R 1 . .
C C5 0.09091(8) 0.5522(3) 0.10067(18) 0.0543(9) Uani d . 1 . .
H H5 0.1068 0.5230 0.0860 0.065 Uiso calc R 1 . .
C C6 -0.03092(9) 0.6860(4) -0.11693(19) 0.0635(10) Uani d . 1 . .
H H6 -0.0345 0.6819 -0.1668 0.076 Uiso calc R 1 . .
C C7 -0.00038(9) 0.6614(4) -0.06589(19) 0.0623(10) Uani d . 1 . .
H H7 0.0158 0.6422 -0.0820 0.075 Uiso calc R 1 . .
C C8 0.00604(7) 0.6654(3) 0.00895(16) 0.0402(7) Uani d . 1 . .
C C9 -0.01918(8) 0.6976(3) 0.02817(18) 0.0525(8) Uani d . 1 . .
H H9 -0.0163 0.7032 0.0776 0.063 Uiso calc R 1 . .
C C10 -0.04883(8) 0.7212(4) -0.0266(2) 0.0589(9) Uani d . 1 . .
H H10 -0.0654 0.7430 -0.0122 0.071 Uiso calc R 1 . .
C C11 0.20872(7) 0.3379(3) 0.34306(16) 0.0423(7) Uani d . 1 . .
H H11 0.2103 0.3628 0.2993 0.051 Uiso calc R 1 . .
C C12 0.23632(7) 0.3028(3) 0.40062(16) 0.0425(7) Uani d . 1 . .
H H12 0.2557 0.3038 0.3947 0.051 Uiso calc R 1 . .
C C13 0.23533(7) 0.2660(3) 0.46751(15) 0.0350(6) Uani d . 1 . .
C C14 0.20507(7) 0.2620(3) 0.47004(17) 0.0495(8) Uani d . 1 . .
H H14 0.2027 0.2352 0.5126 0.059 Uiso calc R 1 . .
C C15 0.17869(7) 0.2977(3) 0.40957(17) 0.0477(8) Uani d . 1 . .
H H15 0.1588 0.2935 0.4128 0.057 Uiso calc R 1 . .
C C16 0.13366(8) 0.8674(4) 0.3250(2) 0.0559(9) Uani d . 1 . .
H H16 0.1164 0.8195 0.3230 0.067 Uiso calc R 1 . .
C C17 0.16217(8) 0.8577(3) 0.38458(18) 0.0500(8) Uani d . 1 . .
H H17 0.1642 0.8032 0.4224 0.060 Uiso calc R 1 . .
C C18 0.18801(7) 0.9292(3) 0.38830(16) 0.0406(7) Uani d . 1 . .
C C19 0.18382(8) 1.0080(3) 0.32978(17) 0.0478(8) Uani d . 1 . .
H H19 0.2008 1.0560 0.3301 0.057 Uiso calc R 1 . .
C C20 0.15476(8) 1.0156(3) 0.27148(18) 0.0531(8) Uani d . 1 . .
H H20 0.1519 1.0696 0.2329 0.064 Uiso calc R 1 . .
C C21 0.27635(8) 0.9214(3) 0.5038(2) 0.0579(9) Uani d . 1 . .
H H21 0.2953 0.9296 0.4964 0.069 Uiso calc R 1 . .
C C22 0.24774(8) 0.9335(3) 0.44329(19) 0.0513(8) Uani d . 1 . .
H H22 0.2478 0.9501 0.3969 0.062 Uiso calc R 1 . .
C C23 0.21924(7) 0.9207(3) 0.45215(17) 0.0420(7) Uani d . 1 . .
C C24 0.22095(9) 0.8982(3) 0.52304(18) 0.0562(9) Uani d . 1 . .
H H24 0.2024 0.8897 0.5321 0.067 Uiso calc R 1 . .
C C25 0.25060(10) 0.8885(4) 0.5803(2) 0.0650(10) Uani d . 1 . .
H H25 0.2512 0.8740 0.6275 0.078 Uiso calc R 1 . .
C C26 0.07059(8) 0.9386(3) 0.08743(18) 0.0535(9) Uani d . 1 . .
H H26 0.0888 0.9120 0.0811 0.064 Uiso calc R 1 . .
C C27 0.04305(8) 0.9528(3) 0.02553(18) 0.0511(8) Uani d . 1 . .
H H27 0.0431 0.9365 -0.0209 0.061 Uiso calc R 1 . .
C C28 0.01528(7) 0.9915(3) 0.03266(15) 0.0375(6) Uani d . 1 . .
C C29 0.01739(8) 1.0117(4) 0.10414(18) 0.0573(9) Uani d . 1 . .
H H29 -0.0006 1.0358 0.1123 0.069 Uiso calc R 1 . .
C C30 0.04590(8) 0.9965(4) 0.16272(19) 0.0641(10) Uani d . 1 . .
H H30 0.0466 1.0118 0.2099 0.077 Uiso calc R 1 . .
C C31 0.10688(7) 0.1346(3) 0.45289(15) 0.0353(6) Uani d . 1 . .
C C32 0.12452(7) 0.2216(2) 0.50320(15) 0.0357(6) Uani d . 1 . .
H H32 0.1210 0.3042 0.4919 0.043 Uiso calc R 1 . .
C C33 0.14755(7) 0.1851(2) 0.57097(15) 0.0351(6) Uani d . 1 . .
C C34 0.15267(7) 0.0610(3) 0.58662(16) 0.0370(6) Uani d . 1 . .
H H34 0.1680 0.0365 0.6317 0.044 Uiso calc R 1 . .
C C35 0.13527(7) -0.0271(2) 0.53592(15) 0.0350(6) Uani d . 1 . .
C C36 0.11214(7) 0.0109(3) 0.46826(15) 0.0377(6) Uani d . 1 . .
H H36 0.1003 -0.0467 0.4337 0.045 Uiso calc R 1 . .
C C37 0.16561(7) 0.2811(3) 0.62790(17) 0.0413(7) Uani d . 1 . .
C C38 0.14015(8) -0.1624(3) 0.55409(17) 0.0418(7) Uani 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'
Mn Mn 0.3368 0.7283 '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'
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 . . 90.39(8) ?
O2 Mn O3 . . 89.06(8) ?
O1 Mn O3 . . 178.12(9) ?
O2 Mn O4 . . 177.57(8) ?
O1 Mn O4 . . 91.31(9) ?
O3 Mn O4 . . 89.19(9) ?
O2 Mn N3 . . 90.52(8) ?
O1 Mn N3 . . 86.50(9) ?
O3 Mn N3 . . 91.70(8) ?
O4 Mn N3 . . 87.85(8) ?
O2 Mn N1 . . 91.81(9) ?
O1 Mn N1 . . 91.94(9) ?
O3 Mn N1 . . 89.87(9) ?
O4 Mn N1 . . 89.87(9) ?
N3 Mn N1 . . 177.21(9) ?
O9 S1 O10 . . 112.96(16) ?
O9 S1 O11 . . 112.59(16) ?
O10 S1 O11 . . 112.72(14) ?
O9 S1 C31 . . 106.63(13) ?
O10 S1 C31 . . 104.74(14) ?
O11 S1 C31 . . 106.46(14) ?
C1 N1 C5 . . 115.6(3) ?
C1 N1 Mn . . 120.7(2) ?
C5 N1 Mn . . 122.3(2) ?
C6 N2 C10 . . 116.2(3) ?
C11 N3 C15 . . 116.0(2) ?
C11 N3 Mn . . 119.27(18) ?
C15 N3 Mn . . 123.37(19) ?
C16 N4 C20 . . 121.5(3) ?
C16 N4 H4N . . 126.9 ?
C20 N4 H4N . . 111.2 ?
C25 N5 C21 . . 116.3(3) ?
C26 N6 C30 . . 116.3(3) ?
Mn O1 H1C . . 122.4 ?
Mn O1 H1D . . 116.8 ?
H1C O1 H1D . . 107.6 ?
Mn O2 H2C . . 120.7 ?
Mn O2 H2D . . 126.1 ?
H2C O2 H2D . . 111.3 ?
Mn O3 H3C . . 125.6 ?
Mn O3 H3D . . 115.5 ?
H3C O3 H3D . . 99.0 ?
Mn O4 H4C . . 125.8 ?
Mn O4 H4D . . 133.2 ?
H4C O4 H4D . . 99.3 ?
H1A O1W H1B . . 108.1 ?
H2A O2W H2B . . 102.8 ?
H3A O3W H3B . . 114.7 ?
H4A O4W H4B1 . . 118.4 ?
H4A O4W H4B2 . . 112.1 ?
H4B1 O4W H4B2 . . 70.4 ?
H5A O5W H5B . . 83.2 ?
H6A O6W H6B . . 104.5 ?
H7A O7W H7B . . 107.1 ?
H8A O8W H8A . 2 98.91 ?
N1 C1 C2 . . 123.8(3) ?
N1 C1 H1 . . 118.1 ?
C2 C1 H1 . . 118.1 ?
C3 C2 C1 . . 120.4(3) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C2 C3 C4 . . 115.8(3) ?
C2 C3 C8 . . 122.4(3) ?
C4 C3 C8 . . 121.7(3) ?
C5 C4 C3 . . 119.4(3) ?
C5 C4 H4 . . 120.3 ?
C3 C4 H4 . . 120.3 ?
N1 C5 C4 . . 124.7(3) ?
N1 C5 H5 . . 117.7 ?
C4 C5 H5 . . 117.7 ?
N2 C6 C7 . . 123.6(3) ?
N2 C6 H6 . . 118.2 ?
C7 C6 H6 . . 118.2 ?
C8 C7 C6 . . 120.2(3) ?
C8 C7 H7 . . 119.9 ?
C6 C7 H7 . . 119.9 ?
C9 C8 C7 . . 116.2(3) ?
C9 C8 C3 . . 121.9(3) ?
C7 C8 C3 . . 121.9(3) ?
C8 C9 C10 . . 119.6(3) ?
C8 C9 H9 . . 120.2 ?
C10 C9 H9 . . 120.2 ?
N2 C10 C9 . . 124.1(3) ?
N2 C10 H10 . . 117.9 ?
C9 C10 H10 . . 117.9 ?
N3 C11 C12 . . 123.9(3) ?
N3 C11 H11 . . 118.0 ?
C12 C11 H11 . . 118.0 ?
C11 C12 C13 . . 120.3(3) ?
C11 C12 H12 . . 119.8 ?
C13 C12 H12 . . 119.8 ?
C12 C13 C14 . . 115.7(3) ?
C12 C13 C13 . 7_556 122.3(3) ?
C14 C13 C13 . 7_556 122.0(3) ?
C15 C14 C13 . . 120.0(3) ?
C15 C14 H14 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
N3 C15 C14 . . 123.9(3) ?
N3 C15 H15 . . 118.1 ?
C14 C15 H15 . . 118.1 ?
N4 C16 C17 . . 120.8(3) ?
N4 C16 H16 . . 119.6 ?
C17 C16 H16 . . 119.6 ?
C16 C17 C18 . . 120.1(3) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C17 C18 C19 . . 117.6(3) ?
C17 C18 C23 . . 121.3(3) ?
C19 C18 C23 . . 121.1(3) ?
C20 C19 C18 . . 120.4(3) ?
C20 C19 H19 . . 119.8 ?
C18 C19 H19 . . 119.8 ?
N4 C20 C19 . . 119.6(3) ?
N4 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
N5 C21 C22 . . 123.4(4) ?
N5 C21 H21 . . 118.3 ?
C22 C21 H21 . . 118.3 ?
C23 C22 C21 . . 119.8(3) ?
C23 C22 H22 . . 120.1 ?
C21 C22 H22 . . 120.1 ?
C22 C23 C24 . . 117.0(3) ?
C22 C23 C18 . . 121.5(3) ?
C24 C23 C18 . . 121.5(3) ?
C25 C24 C23 . . 119.3(3) ?
C25 C24 H24 . . 120.4 ?
C23 C24 H24 . . 120.4 ?
N5 C25 C24 . . 124.2(3) ?
N5 C25 H25 . . 117.9 ?
C24 C25 H25 . . 117.9 ?
N6 C26 C27 . . 123.9(3) ?
N6 C26 H26 . . 118.0 ?
C27 C26 H26 . . 118.0 ?
C26 C27 C28 . . 119.8(3) ?
C26 C27 H27 . . 120.1 ?
C28 C27 H27 . . 120.1 ?
C27 C28 C29 . . 116.1(3) ?
C27 C28 C28 . 5_575 122.0(3) ?
C29 C28 C28 . 5_575 121.8(3) ?
C30 C29 C28 . . 120.3(3) ?
C30 C29 H29 . . 119.9 ?
C28 C29 H29 . . 119.9 ?
N6 C30 C29 . . 123.5(3) ?
N6 C30 H30 . . 118.2 ?
C29 C30 H30 . . 118.2 ?
C32 C31 C36 . . 120.8(3) ?
C32 C31 S1 . . 120.8(2) ?
C36 C31 S1 . . 118.3(2) ?
C31 C32 C33 . . 119.9(3) ?
C31 C32 H32 . . 120.1 ?
C33 C32 H32 . . 120.1 ?
C34 C33 C32 . . 119.3(3) ?
C34 C33 C37 . . 121.0(3) ?
C32 C33 C37 . . 119.7(3) ?
C35 C34 C33 . . 121.2(3) ?
C35 C34 H34 . . 119.4 ?
C33 C34 H34 . . 119.4 ?
C34 C35 C36 . . 118.9(3) ?
C34 C35 C38 . . 121.1(3) ?
C36 C35 C38 . . 120.0(3) ?
C31 C36 C35 . . 119.9(3) ?
C31 C36 H36 . . 120.0 ?
C35 C36 H36 . . 120.0 ?
O5 C37 O6 . . 125.7(3) ?
O5 C37 C33 . . 117.6(3) ?
O6 C37 C33 . . 116.7(3) ?
O8 C38 O7 . . 125.4(3) ?
O8 C38 C35 . . 117.3(3) ?
O7 C38 C35 . . 117.4(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
Mn N1 . 2.323(2) y
Mn N3 . 2.311(2) y
Mn O1 . 2.158(2) y
Mn O2 . 2.156(2) y
Mn O3 . 2.178(2) y
Mn O4 . 2.192(2) y
S1 O9 . 1.449(2) ?
S1 O10 . 1.454(2) ?
S1 O11 . 1.455(2) ?
S1 C31 . 1.784(3) ?
N1 C1 . 1.324(4) ?
N1 C5 . 1.331(4) ?
N2 C6 . 1.321(5) ?
N2 C10 . 1.331(5) ?
N3 C11 . 1.330(4) ?
N3 C15 . 1.341(4) ?
N4 C16 . 1.323(5) ?
N4 C20 . 1.348(5) ?
N4 H4N . 0.9591 ?
N5 C25 . 1.323(5) ?
N5 C21 . 1.338(5) ?
N6 C26 . 1.329(4) ?
N6 C30 . 1.334(4) ?
O1 H1C . 0.9498 ?
O1 H1D . 0.9449 ?
O2 H2C . 0.8083 ?
O2 H2D . 0.8864 ?
O3 H3C . 0.8966 ?
O3 H3D . 0.9540 ?
O4 H4C . 0.9492 ?
O4 H4D . 0.8713 ?
O5 C37 . 1.253(4) ?
O6 C37 . 1.256(4) ?
O7 C38 . 1.253(4) ?
O8 C38 . 1.248(4) ?
O1W H1A . 0.9430 ?
O1W H1B . 0.9721 ?
O2W H2A . 0.9482 ?
O2W H2B . 0.9176 ?
O3W H3A . 0.9515 ?
O3W H3B . 0.9647 ?
O4W H4A . 0.8889 ?
O4W H4B1 . 0.9379 ?
O4W H4B2 . 0.8595 ?
O5W H5A . 0.9434 ?
O5W H5B . 0.9357 ?
O6W H6A . 0.9924 ?
O6W H6B . 0.9409 ?
O7W H7A . 0.9119 ?
O7W H7B . 0.9034 ?
O8W H8A . 0.9147 ?
C1 C2 . 1.387(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.385(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.387(4) ?
C3 C8 . 1.496(4) ?
C4 C5 . 1.384(4) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.388(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.384(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.382(4) ?
C9 C10 . 1.385(5) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.379(4) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.391(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.395(4) ?
C13 C13 7_556 1.487(5) ?
C14 C15 . 1.378(4) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.373(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.388(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.391(4) ?
C18 C23 . 1.489(4) ?
C19 C20 . 1.376(5) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C22 . 1.387(5) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.378(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.386(5) ?
C24 C25 . 1.385(5) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
C26 C27 . 1.375(5) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.387(4) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.388(4) ?
C28 C28 5_575 1.494(6) ?
C29 C30 . 1.370(5) ?
C29 H29 . 0.9300 ?
C30 H30 . 0.9300 ?
C31 C32 . 1.383(4) ?
C31 C36 . 1.388(4) ?
C32 C33 . 1.396(4) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.392(4) ?
C33 C37 . 1.522(4) ?
C34 C35 . 1.392(4) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.402(4) ?
C35 C38 . 1.520(4) ?
C36 H36 . 0.9300 ?
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
_geom_hbond_publ_flag
N4 H4N N6 . 0.96 1.79 2.725(4) 163 y
O1 H1C N5 7_566 0.95 1.86 2.809(4) 173 y
O1 H1D O6 6_565 0.95 1.81 2.731(3) 165 y
O2 H2C O5 6_565 0.81 1.95 2.735(3) 163 y
O2 H2D O8 6_555 0.89 1.81 2.691(3) 169 y
O3 H3C N2 5_565 0.90 1.86 2.742(4) 168 y
O3 H3D O10 . 0.95 1.81 2.754(3) 169 y
O4 H4C O11 . 0.95 1.88 2.805(4) 164 y
O4 H4D O1W . 0.87 1.85 2.706(3) 166 y
O1W H1A O5 . 0.94 1.87 2.815(3) 177 y
O1W H1B O7 1_565 0.97 1.77 2.719(3) 166 y
O2W H2A O4W 1_545 0.95 2.07 2.822(6) 135 y
O2W H2B O7 . 0.92 1.99 2.903(4) 175 y
O3W H3A O2W . 0.95 1.79 2.694(5) 157 y
O3W H3B O9 . 0.96 1.88 2.831(4) 170 y
O4W H4A O11 . 0.89 2.15 2.946(5) 148 y
O4W H4B1 O4W 2_555 0.94 2.02 2.900(8) 156 y
O5W H5A O8 . 0.94 1.92 2.772(6) 149 y
O5W H5B O6W 4_546 0.93 1.94 2.771(9) 147 y
O6W H6A O6 . 0.99 1.81 2.768(6) 162 y
O6W H6B O7W 4_546 0.94 1.73 2.358(12) 121 y
O7W H7A O5 . 0.91 2.23 3.124(10) 166 y
O7W H7B O5W 4_556 0.90 1.76 2.291(11) 115 y
O8W H8A O9 . 0.91 2.00 2.871(7) 159 y
