#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/55/2225531.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_2225531
loop_
_publ_author_name
'Yong, Li'
_publ_section_title
;
 catena-Poly[[[bis(2,2'-bipyridine)manganese(II)]-μ₄-3,3'-sulfanediyldipropionato]
 bis(perchlorate)]
;
_journal_coeditor_code           FI2094
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m380
_journal_paper_doi               10.1107/S1600536810008123
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn2 (C6 H8 O4 S) (C10 H8 N2)4] (Cl O4)2'
_chemical_formula_moiety         'C46 H40 Mn2 N8 O4 S 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C46 H40 Cl2 Mn2 N8 O12 S'
_chemical_formula_weight         1109.70
_chemical_name_systematic
;
catena-Poly[[[bis[bis(2,2'-bipyridine)manganese(II)]-μ₄-3,3'-
sulfanediyldipropionato] bis(perchlorate)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                102.611(2)
_cell_angle_beta                 93.213(3)
_cell_angle_gamma                93.556(3)
_cell_formula_units_Z            2
_cell_length_a                   12.031(2)
_cell_length_b                   13.550(2)
_cell_length_c                   15.653(3)
_cell_measurement_reflns_used    4396
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.49
_cell_volume                     2479.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.021
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12678
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.043
_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)+(0.0476P)²+1.3954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.097
_refine_ls_wR_factor_ref         0.116
_reflns_number_gt                5935
_reflns_number_total             8690
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fi2094.cif
_cod_data_source_block           I
_cod_original_cell_volume        2479.2(7)
_cod_database_code               2225531
_cod_database_fobs_code          2225531
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 Mn1 0.00691(4) 0.18036(4) 0.04401(3) 0.04195(14) Uani d . 1 . .
Mn Mn2 0.44247(4) 0.13551(4) 0.60030(3) 0.04089(14) Uani d . 1 . .
S S1 0.01371(9) 0.00873(11) 0.36605(7) 0.0797(4) Uani d . 1 . .
O O1 -0.09407(19) 0.05450(17) 0.06451(15) 0.0516(6) Uani d . 1 . .
O O2 -0.0797(2) -0.10541(18) 0.07046(15) 0.0576(6) Uani d . 1 . .
O O3 0.3690(2) 0.00206(17) 0.51458(15) 0.0538(6) Uani d . 1 . .
O O4 0.3952(2) -0.08857(19) 0.38353(16) 0.0603(7) Uani d . 1 . .
N N1 -0.1243(2) 0.2224(2) -0.04545(17) 0.0447(7) Uani d . 1 . .
N N2 0.0733(2) 0.3260(2) 0.00598(18) 0.0482(7) Uani d . 1 . .
N N3 -0.0269(2) 0.2710(2) 0.17757(17) 0.0470(7) Uani d . 1 . .
N N4 0.1538(2) 0.1728(2) 0.13582(18) 0.0494(7) Uani d . 1 . .
N N5 0.2905(2) 0.2255(2) 0.58200(19) 0.0537(8) Uani d . 1 . .
N N6 0.4855(2) 0.2419(2) 0.51181(17) 0.0474(7) Uani d . 1 . .
N N7 0.4777(2) 0.2644(2) 0.72353(17) 0.0462(7) Uani d . 1 . .
N N8 0.3891(2) 0.0761(2) 0.71663(18) 0.0495(7) Uani d . 1 . .
C C1 -0.2205(3) 0.1664(3) -0.0711(2) 0.0548(9) Uani d . 1 . .
C C2 -0.2844(3) 0.1696(3) -0.1456(3) 0.0624(10) Uani d . 1 . .
C C3 -0.2485(4) 0.2349(3) -0.1955(3) 0.0672(11) Uani d . 1 . .
C C4 -0.1508(3) 0.2953(3) -0.1695(2) 0.0579(10) Uani d . 1 . .
C C5 -0.0893(3) 0.2875(2) -0.0941(2) 0.0437(8) Uani d . 1 . .
C C6 0.0169(3) 0.3484(2) -0.0628(2) 0.0455(8) Uani d . 1 . .
C C7 0.0578(4) 0.4254(3) -0.1006(3) 0.0668(11) Uani d . 1 . .
C C8 0.1570(4) 0.4800(3) -0.0660(3) 0.0820(14) Uani d . 1 . .
C C9 0.2121(4) 0.4584(3) 0.0051(3) 0.0768(13) Uani d . 1 . .
C C10 0.1686(3) 0.3801(3) 0.0388(3) 0.0626(10) Uani d . 1 . .
C C11 -0.1235(3) 0.3113(3) 0.1952(2) 0.0567(9) Uani d . 1 . .
C C12 -0.1491(4) 0.3540(3) 0.2788(3) 0.0703(11) Uani d . 1 . .
C C13 -0.0740(4) 0.3528(3) 0.3471(3) 0.0794(13) Uani d . 1 . .
C C14 0.0255(4) 0.3107(3) 0.3300(2) 0.0700(12) Uani d . 1 . .
C C15 0.0481(3) 0.2711(2) 0.2442(2) 0.0485(8) Uani d . 1 . .
C C16 0.1523(3) 0.2232(3) 0.2196(2) 0.0502(9) Uani d . 1 . .
C C17 0.2448(4) 0.2287(4) 0.2772(3) 0.0803(13) Uani d . 1 . .
C C18 0.3369(4) 0.1801(4) 0.2501(3) 0.0860(14) Uani d . 1 . .
C C19 0.3375(3) 0.1271(3) 0.1658(3) 0.0691(11) Uani d . 1 . .
C C20 0.2449(3) 0.1260(3) 0.1106(3) 0.0602(10) Uani d . 1 . .
C C21 -0.0823(3) -0.0139(3) 0.1054(2) 0.0412(8) Uani d . 1 . .
C C22 -0.0775(3) 0.0126(3) 0.2050(2) 0.0553(9) Uani d . 1 . .
C C23 0.0177(3) -0.0257(3) 0.2481(2) 0.0691(11) Uani d . 1 . .
C C24 0.1392(4) -0.0405(4) 0.4038(3) 0.0852(14) Uani d . 1 . .
C C25 0.2439(4) 0.0136(3) 0.3925(3) 0.0745(12) Uani d . 1 . .
C C26 0.3433(3) -0.0280(3) 0.4341(2) 0.0498(9) Uani d . 1 . .
C C27 0.1953(3) 0.2153(3) 0.6200(3) 0.0751(12) Uani d . 1 . .
C C28 0.1122(4) 0.2822(4) 0.6202(4) 0.0940(16) Uani d . 1 . .
C C29 0.1298(5) 0.3605(4) 0.5792(4) 0.0967(17) Uani d . 1 . .
C C30 0.2265(4) 0.3717(3) 0.5399(3) 0.0782(13) Uani d . 1 . .
C C31 0.3061(3) 0.3027(3) 0.5413(2) 0.0525(9) Uani d . 1 . .
C C32 0.4114(3) 0.3080(2) 0.4981(2) 0.0490(9) Uani d . 1 . .
C C33 0.4348(4) 0.3754(3) 0.4449(3) 0.0692(12) Uani d . 1 . .
C C34 0.5352(5) 0.3734(4) 0.4064(3) 0.0834(14) Uani d . 1 . .
C C35 0.6093(4) 0.3076(4) 0.4220(3) 0.0805(13) Uani d . 1 . .
C C36 0.5824(4) 0.2432(3) 0.4752(2) 0.0620(10) Uani d . 1 . .
C C37 0.5167(3) 0.3587(3) 0.7230(2) 0.0566(10) Uani d . 1 . .
C C38 0.5160(4) 0.4381(3) 0.7933(3) 0.0721(12) Uani d . 1 . .
C C39 0.4740(5) 0.4204(3) 0.8676(3) 0.0883(15) Uani d . 1 . .
C C40 0.4348(4) 0.3239(3) 0.8707(2) 0.0753(13) Uani d . 1 . .
C C41 0.4382(3) 0.2461(3) 0.7976(2) 0.0489(8) Uani d . 1 . .
C C42 0.4041(3) 0.1390(3) 0.7961(2) 0.0469(8) Uani d . 1 . .
C C43 0.3942(3) 0.1036(3) 0.8722(2) 0.0603(10) Uani d . 1 . .
C C44 0.3718(3) 0.0017(3) 0.8659(3) 0.0687(11) Uani d . 1 . .
C C45 0.3576(3) -0.0629(3) 0.7856(3) 0.0675(11) Uani d . 1 . .
C C46 0.3654(3) -0.0226(3) 0.7124(3) 0.0628(10) Uani d . 1 . .
Cl Cl1 0.55665(8) 0.29282(7) 0.09891(6) 0.0576(2) Uani d . 1 . .
Cl Cl2 0.81938(9) 0.43090(8) 0.63234(7) 0.0635(3) Uani d . 1 . .
O O5 0.4477(2) 0.3230(2) 0.08365(18) 0.0736(8) Uani d . 1 . .
O O6 0.5608(3) 0.1882(2) 0.0577(2) 0.0859(9) Uani d . 1 . .
O O7 0.6353(3) 0.3516(2) 0.0625(2) 0.0992(11) Uani d . 1 . .
O O8 0.5816(3) 0.3050(3) 0.19051(19) 0.0975(10) Uani d . 1 . .
O O9 0.7915(4) 0.3273(3) 0.6220(3) 0.1298(16) Uani d . 1 . .
O O10 0.8648(3) 0.4539(3) 0.5569(2) 0.0994(11) Uani d . 1 . .
O O11 0.9012(3) 0.4606(3) 0.7031(2) 0.1141(13) Uani d . 1 . .
O O12 0.7260(4) 0.4848(4) 0.6470(3) 0.1559(19) Uani d . 1 . .
H H1 -0.2455 0.1229 -0.0366 0.066 Uiso calc R 1 . .
H H2 -0.3504 0.1286 -0.1617 0.075 Uiso calc R 1 . .
H H3 -0.2897 0.2384 -0.2467 0.081 Uiso calc R 1 . .
H H4 -0.1264 0.3410 -0.2022 0.069 Uiso calc R 1 . .
H H7 0.0189 0.4401 -0.1487 0.080 Uiso calc R 1 . .
H H8 0.1859 0.5313 -0.0913 0.098 Uiso calc R 1 . .
H H9 0.2777 0.4959 0.0303 0.092 Uiso calc R 1 . .
H H10 0.2072 0.3641 0.0866 0.075 Uiso calc R 1 . .
H H11 -0.1757 0.3105 0.1489 0.068 Uiso calc R 1 . .
H H12 -0.2165 0.3832 0.2887 0.084 Uiso calc R 1 . .
H H13 -0.0899 0.3802 0.4046 0.095 Uiso calc R 1 . .
H H14 0.0774 0.3088 0.3758 0.084 Uiso calc R 1 . .
H H17 0.2443 0.2656 0.3347 0.096 Uiso calc R 1 . .
H H18 0.3989 0.1832 0.2891 0.103 Uiso calc R 1 . .
H H19 0.3989 0.0926 0.1462 0.083 Uiso calc R 1 . .
H H20 0.2454 0.0908 0.0525 0.072 Uiso calc R 1 . .
H H22A -0.0738 0.0858 0.2249 0.066 Uiso calc R 1 . .
H H22B -0.1462 -0.0146 0.2238 0.066 Uiso calc R 1 . .
H H23A 0.0870 0.0025 0.2312 0.083 Uiso calc R 1 . .
H H23B 0.0150 -0.0989 0.2289 0.083 Uiso calc R 1 . .
H H24A 0.1354 -0.0397 0.4657 0.102 Uiso calc R 1 . .
H H24B 0.1404 -0.1107 0.3729 0.102 Uiso calc R 1 . .
H H25A 0.2417 0.0850 0.4192 0.089 Uiso calc R 1 . .
H H25B 0.2528 0.0072 0.3304 0.089 Uiso calc R 1 . .
H H27 0.1841 0.1615 0.6474 0.090 Uiso calc R 1 . .
H H28 0.0466 0.2738 0.6474 0.113 Uiso calc R 1 . .
H H29 0.0755 0.4063 0.5781 0.116 Uiso calc R 1 . .
H H30 0.2389 0.4253 0.5124 0.094 Uiso calc R 1 . .
H H33 0.3835 0.4212 0.4353 0.083 Uiso calc R 1 . .
H H34 0.5518 0.4173 0.3700 0.100 Uiso calc R 1 . .
H H35 0.6777 0.3059 0.3969 0.097 Uiso calc R 1 . .
H H36 0.6341 0.1984 0.4863 0.074 Uiso calc R 1 . .
H H37 0.5456 0.3708 0.6720 0.068 Uiso calc R 1 . .
H H38 0.5437 0.5029 0.7905 0.086 Uiso calc R 1 . .
H H39 0.4717 0.4734 0.9164 0.106 Uiso calc R 1 . .
H H40 0.4062 0.3111 0.9215 0.090 Uiso calc R 1 . .
H H43 0.4027 0.1483 0.9269 0.072 Uiso calc R 1 . .
H H44 0.3664 -0.0233 0.9164 0.082 Uiso calc R 1 . .
H H45 0.3430 -0.1322 0.7803 0.081 Uiso calc R 1 . .
H H46 0.3536 -0.0662 0.6574 0.075 Uiso calc 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'
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'
Cl Cl 0.1484 0.1585 '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 Mn1 O1 2 . 97.97(9) n
O2 Mn1 N1 2 . 87.09(10) n
O1 Mn1 N1 . . 93.10(9) n
O2 Mn1 N4 2 . 95.09(10) n
O1 Mn1 N4 . . 98.77(9) n
N1 Mn1 N4 . . 167.49(10) n
O2 Mn1 N3 2 . 166.07(11) n
O1 Mn1 N3 . . 90.46(10) n
N1 Mn1 N3 . . 103.58(10) n
N4 Mn1 N3 . . 72.57(10) n
O2 Mn1 N2 2 . 84.63(10) n
O1 Mn1 N2 . . 165.16(9) n
N1 Mn1 N2 . . 72.37(10) n
N4 Mn1 N2 . . 95.54(10) n
N3 Mn1 N2 . . 90.06(10) n
O4 Mn2 O3 2_656 . 98.49(9) n
O4 Mn2 N8 2_656 . 91.21(10) n
O3 Mn2 N8 . . 90.14(10) n
O4 Mn2 N6 2_656 . 96.47(11) n
O3 Mn2 N6 . . 104.81(10) n
N8 Mn2 N6 . . 161.91(10) n
O4 Mn2 N5 2_656 . 165.22(11) n
O3 Mn2 N5 . . 92.96(10) n
N8 Mn2 N5 . . 98.12(11) n
N6 Mn2 N5 . . 71.43(11) n
O4 Mn2 N7 2_656 . 90.41(10) n
O3 Mn2 N7 . . 160.35(10) n
N8 Mn2 N7 . . 72.09(10) n
N6 Mn2 N7 . . 91.45(10) n
N5 Mn2 N7 . . 81.66(10) n
C23 S1 C24 . . 102.7(2) n
C21 O1 Mn1 . . 135.9(2) n
C21 O2 Mn1 . 2 131.8(2) n
C26 O3 Mn2 . . 137.2(2) n
C26 O4 Mn2 . 2_656 130.1(2) n
C1 N1 C5 . . 118.4(3) n
C1 N1 Mn1 . . 122.8(2) n
C5 N1 Mn1 . . 115.7(2) n
C10 N2 C6 . . 119.2(3) n
C10 N2 Mn1 . . 125.3(2) n
C6 N2 Mn1 . . 114.9(2) n
C11 N3 C15 . . 118.8(3) n
C11 N3 Mn1 . . 123.2(2) n
C15 N3 Mn1 . . 117.3(2) n
C20 N4 C16 . . 118.6(3) n
C20 N4 Mn1 . . 123.6(2) n
C16 N4 Mn1 . . 117.7(2) n
C27 N5 C31 . . 118.7(3) n
C27 N5 Mn2 . . 123.7(3) n
C31 N5 Mn2 . . 116.7(2) n
C36 N6 C32 . . 119.0(3) n
C36 N6 Mn2 . . 122.4(2) n
C32 N6 Mn2 . . 118.6(2) n
C37 N7 C41 . . 118.6(3) n
C37 N7 Mn2 . . 124.6(2) n
C41 N7 Mn2 . . 115.8(2) n
C46 N8 C42 . . 118.2(3) n
C46 N8 Mn2 . . 122.5(2) n
C42 N8 Mn2 . . 117.8(2) n
N1 C1 C2 . . 123.5(3) n
C3 C2 C1 . . 118.2(4) n
C2 C3 C4 . . 119.6(3) n
C3 C4 C5 . . 119.4(3) n
N1 C5 C4 . . 121.0(3) n
N1 C5 C6 . . 116.4(3) n
C4 C5 C6 . . 122.6(3) n
N2 C6 C7 . . 120.6(3) n
N2 C6 C5 . . 116.3(3) n
C7 C6 C5 . . 123.1(3) n
C8 C7 C6 . . 119.3(4) n
C9 C8 C7 . . 119.6(4) n
C8 C9 C10 . . 118.5(4) n
N2 C10 C9 . . 122.7(4) n
N3 C11 C12 . . 122.7(4) n
C13 C12 C11 . . 118.8(4) n
C12 C13 C14 . . 119.1(4) n
C13 C14 C15 . . 119.6(4) n
N3 C15 C14 . . 121.0(4) n
N3 C15 C16 . . 115.7(3) n
C14 C15 C16 . . 123.4(3) n
N4 C16 C17 . . 120.1(4) n
N4 C16 C15 . . 116.1(3) n
C17 C16 C15 . . 123.7(3) n
C18 C17 C16 . . 120.2(4) n
C19 C18 C17 . . 119.7(4) n
C18 C19 C20 . . 118.0(4) n
N4 C20 C19 . . 123.4(4) n
O2 C21 O1 . . 124.7(3) n
O2 C21 C22 . . 116.0(3) n
O1 C21 C22 . . 119.2(3) n
C23 C22 C21 . . 114.5(3) n
C22 C23 S1 . . 110.6(3) n
C25 C24 S1 . . 115.8(3) n
C24 C25 C26 . . 111.4(4) n
O4 C26 O3 . . 124.4(3) n
O4 C26 C25 . . 116.0(3) n
O3 C26 C25 . . 119.6(3) n
N5 C27 C28 . . 122.4(4) n
C29 C28 C27 . . 118.1(5) n
C30 C29 C28 . . 120.1(4) n
C29 C30 C31 . . 119.4(5) n
N5 C31 C30 . . 121.2(4) n
N5 C31 C32 . . 116.2(3) n
C30 C31 C32 . . 122.5(4) n
N6 C32 C33 . . 120.5(4) n
N6 C32 C31 . . 116.0(3) n
C33 C32 C31 . . 123.5(4) n
C34 C33 C32 . . 119.0(4) n
C35 C34 C33 . . 119.7(4) n
C34 C35 C36 . . 119.0(5) n
N6 C36 C35 . . 122.8(4) n
N7 C37 C38 . . 123.3(4) n
C39 C38 C37 . . 118.3(4) n
C38 C39 C40 . . 119.9(4) n
C39 C40 C41 . . 119.4(4) n
N7 C41 C40 . . 120.6(3) n
N7 C41 C42 . . 116.0(3) n
C40 C41 C42 . . 123.4(3) n
N8 C42 C43 . . 121.4(3) n
N8 C42 C41 . . 116.2(3) n
C43 C42 C41 . . 122.3(3) n
C44 C43 C42 . . 119.0(4) n
C45 C44 C43 . . 120.0(4) n
C44 C45 C46 . . 118.1(4) n
N8 C46 C45 . . 123.2(4) n
O8 Cl1 O5 . . 109.5(2) n
O8 Cl1 O7 . . 110.9(2) n
O5 Cl1 O7 . . 109.49(19) n
O8 Cl1 O6 . . 108.53(19) n
O5 Cl1 O6 . . 109.31(19) n
O7 Cl1 O6 . . 109.0(2) n
O12 Cl2 O9 . . 110.6(3) n
O12 Cl2 O11 . . 111.5(3) n
O9 Cl2 O11 . . 107.7(2) n
O12 Cl2 O10 . . 106.9(2) n
O9 Cl2 O10 . . 112.1(2) n
O11 Cl2 O10 . . 108.0(2) n
N1 C1 H1 . . 118.2 n
C2 C1 H1 . . 118.2 n
C3 C2 H2 . . 120.9 n
C1 C2 H2 . . 120.9 n
C2 C3 H3 . . 120.2 n
C4 C3 H3 . . 120.2 n
C3 C4 H4 . . 120.3 n
C5 C4 H4 . . 120.3 n
C8 C7 H7 . . 120.3 n
C6 C7 H7 . . 120.3 n
C9 C8 H8 . . 120.2 n
C7 C8 H8 . . 120.2 n
C8 C9 H9 . . 120.8 n
C10 C9 H9 . . 120.8 n
N2 C10 H10 . . 118.6 n
C9 C10 H10 . . 118.6 n
N3 C11 H11 . . 118.6 n
C12 C11 H11 . . 118.6 n
C13 C12 H12 . . 120.6 n
C11 C12 H12 . . 120.6 n
C12 C13 H13 . . 120.5 n
C14 C13 H13 . . 120.5 n
C13 C14 H14 . . 120.2 n
C15 C14 H14 . . 120.2 n
C18 C17 H17 . . 119.9 n
C16 C17 H17 . . 119.9 n
C19 C18 H18 . . 120.2 n
C17 C18 H18 . . 120.2 n
C18 C19 H19 . . 121.0 n
C20 C19 H19 . . 121.0 n
N4 C20 H20 . . 118.3 n
C19 C20 H20 . . 118.3 n
C23 C22 H22A . . 108.6 n
C21 C22 H22A . . 108.6 n
C23 C22 H22B . . 108.6 n
C21 C22 H22B . . 108.6 n
H22A C22 H22B . . 107.6 n
C22 C23 H23A . . 109.5 n
S1 C23 H23A . . 109.5 n
C22 C23 H23B . . 109.5 n
S1 C23 H23B . . 109.5 n
H23A C23 H23B . . 108.1 n
C25 C24 H24A . . 108.3 n
S1 C24 H24A . . 108.3 n
C25 C24 H24B . . 108.3 n
S1 C24 H24B . . 108.3 n
H24A C24 H24B . . 107.4 n
C24 C25 H25A . . 109.4 n
C26 C25 H25A . . 109.4 n
C24 C25 H25B . . 109.4 n
C26 C25 H25B . . 109.4 n
H25A C25 H25B . . 108.0 n
N5 C27 H27 . . 118.8 n
C28 C27 H27 . . 118.8 n
C29 C28 H28 . . 121.0 n
C27 C28 H28 . . 121.0 n
C30 C29 H29 . . 119.9 n
C28 C29 H29 . . 119.9 n
C29 C30 H30 . . 120.3 n
C31 C30 H30 . . 120.3 n
C34 C33 H33 . . 120.5 n
C32 C33 H33 . . 120.5 n
C35 C34 H34 . . 120.2 n
C33 C34 H34 . . 120.2 n
C34 C35 H35 . . 120.5 n
C36 C35 H35 . . 120.5 n
N6 C36 H36 . . 118.6 n
C35 C36 H36 . . 118.6 n
N7 C37 H37 . . 118.4 n
C38 C37 H37 . . 118.4 n
C39 C38 H38 . . 120.9 n
C37 C38 H38 . . 120.9 n
C38 C39 H39 . . 120.1 n
C40 C39 H39 . . 120.1 n
C39 C40 H40 . . 120.3 n
C41 C40 H40 . . 120.3 n
C44 C43 H43 . . 120.5 n
C42 C43 H43 . . 120.5 n
C45 C44 H44 . . 120.0 n
C43 C44 H44 . . 120.0 n
C44 C45 H45 . . 120.9 n
C46 C45 H45 . . 121.0 n
N8 C46 H46 . . 118.4 n
C45 C46 H46 . . 118.4 n
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 O2 2 2.121(2) y
Mn1 O1 . 2.124(2) y
Mn1 N1 . 2.234(3) y
Mn1 N4 . 2.236(3) y
Mn1 N3 . 2.254(3) y
Mn1 N2 . 2.293(3) y
Mn2 O4 2_656 2.110(2) y
Mn2 O3 . 2.112(2) y
Mn2 N8 . 2.255(3) y
Mn2 N6 . 2.263(3) y
Mn2 N5 . 2.298(3) y
Mn2 N7 . 2.301(3) y
S1 C23 . 1.807(4) n
S1 C24 . 1.808(4) n
O1 C21 . 1.246(4) n
O2 C21 . 1.245(4) n
O2 Mn1 2 2.121(2) n
O3 C26 . 1.251(4) n
O4 C26 . 1.235(4) n
O4 Mn2 2_656 2.110(2) n
N1 C1 . 1.336(4) n
N1 C5 . 1.348(4) n
N2 C10 . 1.335(4) n
N2 C6 . 1.341(4) n
N3 C11 . 1.332(4) n
N3 C15 . 1.340(4) n
N4 C20 . 1.336(4) n
N4 C16 . 1.342(4) n
N5 C27 . 1.333(5) n
N5 C31 . 1.347(4) n
N6 C36 . 1.328(5) n
N6 C32 . 1.344(4) n
N7 C37 . 1.336(4) n
N7 C41 . 1.344(4) n
N8 C46 . 1.335(4) n
N8 C42 . 1.341(4) n
C1 C2 . 1.370(5) n
C2 C3 . 1.368(5) n
C3 C4 . 1.379(5) n
C4 C5 . 1.384(4) n
C5 C6 . 1.475(5) n
C6 C7 . 1.385(5) n
C7 C8 . 1.381(6) n
C8 C9 . 1.359(6) n
C9 C10 . 1.373(5) n
C11 C12 . 1.370(5) n
C12 C13 . 1.365(6) n
C13 C14 . 1.372(6) n
C14 C15 . 1.381(5) n
C15 C16 . 1.479(5) n
C16 C17 . 1.380(5) n
C17 C18 . 1.365(6) n
C18 C19 . 1.358(6) n
C19 C20 . 1.368(5) n
C21 C22 . 1.519(4) n
C22 C23 . 1.475(5) n
C24 C25 . 1.456(6) n
C25 C26 . 1.526(5) n
C27 C28 . 1.390(6) n
C28 C29 . 1.368(7) n
C29 C30 . 1.361(7) n
C30 C31 . 1.382(5) n
C31 C32 . 1.475(5) n
C32 C33 . 1.391(5) n
C33 C34 . 1.378(6) n
C34 C35 . 1.349(6) n
C35 C36 . 1.369(5) n
C37 C38 . 1.362(5) n
C38 C39 . 1.356(6) n
C39 C40 . 1.373(6) n
C40 C41 . 1.380(5) n
C41 C42 . 1.479(5) n
C42 C43 . 1.387(5) n
C43 C44 . 1.370(5) n
C44 C45 . 1.360(6) n
C45 C46 . 1.378(5) n
Cl1 O8 . 1.420(3) n
Cl1 O5 . 1.420(3) n
Cl1 O7 . 1.421(3) n
Cl1 O6 . 1.428(3) n
Cl2 O12 . 1.381(4) n
Cl2 O9 . 1.395(3) n
Cl2 O11 . 1.411(3) n
Cl2 O10 . 1.415(3) n
C1 H1 . 0.9300 n
C2 H2 . 0.9300 n
C3 H3 . 0.9300 n
C4 H4 . 0.9300 n
C7 H7 . 0.9300 n
C8 H8 . 0.9300 n
C9 H9 . 0.9300 n
C10 H10 . 0.9300 n
C11 H11 . 0.9300 n
C12 H12 . 0.9300 n
C13 H13 . 0.9300 n
C14 H14 . 0.9300 n
C17 H17 . 0.9300 n
C18 H18 . 0.9300 n
C19 H19 . 0.9300 n
C20 H20 . 0.9300 n
C22 H22A . 0.9700 n
C22 H22B . 0.9700 n
C23 H23A . 0.9700 n
C23 H23B . 0.9700 n
C24 H24A . 0.9700 n
C24 H24B . 0.9700 n
C25 H25A . 0.9700 n
C25 H25B . 0.9700 n
C27 H27 . 0.9300 n
C28 H28 . 0.9300 n
C29 H29 . 0.9300 n
C30 H30 . 0.9300 n
C33 H33 . 0.9300 n
C34 H34 . 0.9300 n
C35 H35 . 0.9300 n
C36 H36 . 0.9300 n
C37 H37 . 0.9300 n
C38 H38 . 0.9300 n
C39 H39 . 0.9300 n
C40 H40 . 0.9300 n
C43 H43 . 0.9300 n
C44 H44 . 0.9300 n
C45 H45 . 0.9300 n
C46 H46 . 0.9300 n
