# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Liya Wang'
_publ_contact_author_email       WLYA@LYNU.EDU.CN

_publ_section_title              
;
A novel 3D Mn(II) coordination polymer
involving 4,4-dipyridylsulfide and 4,4-dipyridyltrisulfide
obtained by in situ ligand formation from 4,4-dipyridyldisulfide
;
loop_
_publ_author_name
'Liya Wang.'
'Miao Du.'
'Lu-Fang Ma.'

# Attachment 'B.cif'

data_b

_database_code_depnum_ccdc_archive 'CCDC 726834'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H36 Mn2 N6 O8 S5'
_chemical_formula_weight         1095.01
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'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
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'
_cell_length_a                   15.442(3)
_cell_length_b                   13.224(3)
_cell_length_c                   23.711(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.445(2)
_cell_angle_gamma                90.00
_cell_volume                     4619.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    7697
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.19
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_T_max  0.7997
_exptl_absorpt_process_details   sadabs
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17263
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4310
_reflns_number_gt                3771
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+16.6685P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4310
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1490
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.36251(3) -0.00712(3) 0.47432(2) 0.02952(18) Uani 1 1 d . . .
S1 S 0.35675(12) 0.25737(9) 0.72049(5) 0.0786(5) Uani 1 1 d . . .
O1 O 0.38736(15) 0.13660(17) 0.43919(11) 0.0375(5) Uani 1 1 d . . .
O2 O 0.53364(17) 0.10428(18) 0.47637(12) 0.0453(6) Uani 1 1 d . . .
O3 O 0.75700(16) 0.3856(2) 0.48329(14) 0.0530(7) Uani 1 1 d . . .
O4 O 0.70727(18) 0.5302(2) 0.44198(14) 0.0541(7) Uani 1 1 d . . .
N1 N 0.37296(19) 0.0780(2) 0.56022(13) 0.0367(6) Uani 1 1 d . . .
N2 N 0.3711(2) 0.0834(2) 0.88909(13) 0.0399(7) Uani 1 1 d . . .
C1 C 0.4905(2) 0.2730(2) 0.44690(14) 0.0287(6) Uani 1 1 d . . .
C2 C 0.5796(2) 0.3066(2) 0.45822(14) 0.0307(7) Uani 1 1 d . . .
H2 H 0.6277 0.2616 0.4716 0.037 Uiso 1 1 calc R . .
C3 C 0.5964(2) 0.4084(2) 0.44938(15) 0.0334(7) Uani 1 1 d . . .
C4 C 0.5242(2) 0.4759(3) 0.43069(17) 0.0393(8) Uani 1 1 d . . .
H4 H 0.5359 0.5436 0.4252 0.047 Uiso 1 1 calc R . .
C5 C 0.4346(2) 0.4440(3) 0.42003(16) 0.0371(7) Uani 1 1 d . . .
C6 C 0.4190(2) 0.3420(2) 0.42810(15) 0.0338(7) Uani 1 1 d . . .
H6 H 0.3597 0.3193 0.4208 0.041 Uiso 1 1 calc R . .
C7 C 0.4692(2) 0.1636(2) 0.45465(13) 0.0282(6) Uani 1 1 d . . .
C8 C 0.6924(2) 0.4444(3) 0.45896(16) 0.0375(8) Uani 1 1 d . . .
C9 C 0.3563(3) 0.5169(3) 0.3986(2) 0.0520(10) Uani 1 1 d . . .
H9A H 0.3736 0.5819 0.4164 0.078 Uiso 1 1 calc R . .
H9B H 0.3050 0.4921 0.4094 0.078 Uiso 1 1 calc R . .
H9C H 0.3404 0.5231 0.3564 0.078 Uiso 1 1 calc R . .
C10 C 0.3412(2) 0.1734(3) 0.55782(16) 0.0427(8) Uani 1 1 d . . .
H10 H 0.3221 0.2050 0.5211 0.051 Uiso 1 1 calc R . .
C11 C 0.3354(3) 0.2271(3) 0.60621(17) 0.0437(8) Uani 1 1 d . . .
H11 H 0.3130 0.2929 0.6022 0.052 Uiso 1 1 calc R . .
C12 C 0.3638(3) 0.1806(3) 0.66145(16) 0.0433(8) Uani 1 1 d . . .
C13 C 0.3991(3) 0.0830(3) 0.66496(17) 0.0452(9) Uani 1 1 d . . .
H13 H 0.4208 0.0503 0.7012 0.054 Uiso 1 1 calc R . .
C14 C 0.4010(2) 0.0361(3) 0.61363(16) 0.0402(8) Uani 1 1 d . . .
H14 H 0.4234 -0.0296 0.6164 0.048 Uiso 1 1 calc R . .
C15 C 0.3386(3) 0.0376(3) 0.83662(17) 0.0465(9) Uani 1 1 d . . .
H15 H 0.3178 -0.0285 0.8361 0.056 Uiso 1 1 calc R . .
C16 C 0.3338(3) 0.0824(3) 0.78320(18) 0.0519(10) Uani 1 1 d . . .
H16 H 0.3087 0.0480 0.7478 0.062 Uiso 1 1 calc R . .
C17 C 0.3675(3) 0.1803(3) 0.78345(17) 0.0481(9) Uani 1 1 d . . .
C18 C 0.4036(3) 0.2266(3) 0.83728(18) 0.0483(9) Uani 1 1 d . . .
H18 H 0.4279 0.2913 0.8392 0.058 Uiso 1 1 calc R . .
C19 C 0.4036(3) 0.1777(3) 0.88801(17) 0.0444(8) Uani 1 1 d . . .
H19 H 0.4274 0.2113 0.9238 0.053 Uiso 1 1 calc R . .
S3 S 0.4951(2) 0.4890(2) 0.70982(15) 0.0764(8) Uani 0.50 1 d P . .
S2 S 0.38984(16) 0.51823(13) 0.72677(12) 0.1326(10) Uani 1 1 d . . .
N3 N 0.3567(5) 0.8602(4) 0.7235(3) 0.109(2) Uani 1 1 d . . .
C20 C 0.3312(4) 0.8047(5) 0.6752(3) 0.0855(17) Uani 1 1 d . . .
H20 H 0.3048 0.8377 0.6396 0.103 Uiso 1 1 calc R . .
C21 C 0.3406(3) 0.7026(4) 0.6739(2) 0.0677(13) Uani 1 1 d . . .
H21 H 0.3212 0.6675 0.6383 0.081 Uiso 1 1 calc R . .
C22 C 0.3798(4) 0.6521(4) 0.7264(2) 0.0704(13) Uani 1 1 d . . .
C23 C 0.4070(4) 0.7071(4) 0.7781(3) 0.0831(16) Uani 1 1 d . . .
H23 H 0.4314 0.6756 0.8145 0.100 Uiso 1 1 calc R . .
C24 C 0.3966(6) 0.8104(5) 0.7740(3) 0.104(2) Uani 1 1 d . . .
H24 H 0.4186 0.8482 0.8084 0.125 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0241(3) 0.0240(3) 0.0396(3) 0.00346(19) 0.0083(2) -0.00653(18)
S1 0.1568(15) 0.0349(6) 0.0568(7) -0.0019(5) 0.0511(8) -0.0033(7)
O1 0.0287(12) 0.0290(12) 0.0539(14) 0.0062(10) 0.0111(10) -0.0106(9)
O2 0.0379(13) 0.0298(13) 0.0630(16) 0.0111(11) 0.0069(12) 0.0027(10)
O3 0.0240(12) 0.0399(14) 0.093(2) 0.0144(14) 0.0150(13) -0.0059(11)
O4 0.0346(14) 0.0413(15) 0.082(2) 0.0201(14) 0.0106(13) -0.0151(11)
N1 0.0318(14) 0.0374(16) 0.0409(16) 0.0035(12) 0.0107(12) 0.0013(12)
N2 0.0413(17) 0.0346(15) 0.0449(17) -0.0032(12) 0.0144(13) 0.0053(12)
C1 0.0254(15) 0.0256(15) 0.0356(16) 0.0024(12) 0.0102(12) -0.0048(12)
C2 0.0241(15) 0.0277(15) 0.0402(17) 0.0037(13) 0.0093(13) -0.0033(12)
C3 0.0265(16) 0.0293(16) 0.0445(18) 0.0034(13) 0.0107(14) -0.0073(13)
C4 0.0373(19) 0.0258(16) 0.055(2) 0.0046(15) 0.0138(16) -0.0077(14)
C5 0.0306(17) 0.0291(17) 0.051(2) 0.0047(14) 0.0113(15) -0.0002(13)
C6 0.0212(14) 0.0319(17) 0.0472(19) 0.0053(14) 0.0084(13) -0.0057(12)
C7 0.0309(16) 0.0241(15) 0.0305(15) 0.0024(12) 0.0104(12) -0.0053(12)
C8 0.0318(17) 0.0336(18) 0.049(2) -0.0003(15) 0.0142(15) -0.0117(14)
C9 0.037(2) 0.037(2) 0.079(3) 0.0110(19) 0.0135(19) 0.0039(16)
C10 0.0414(19) 0.042(2) 0.0435(19) 0.0084(16) 0.0108(16) 0.0071(16)
C11 0.045(2) 0.0371(19) 0.052(2) 0.0036(16) 0.0193(17) 0.0052(16)
C12 0.050(2) 0.0384(19) 0.044(2) -0.0006(15) 0.0181(17) -0.0086(16)
C13 0.053(2) 0.043(2) 0.0401(19) 0.0063(16) 0.0135(17) -0.0024(17)
C14 0.0429(19) 0.0328(18) 0.047(2) 0.0073(15) 0.0158(16) 0.0030(15)
C15 0.056(2) 0.0346(19) 0.052(2) -0.0043(16) 0.0204(18) -0.0070(17)
C16 0.070(3) 0.042(2) 0.046(2) -0.0084(17) 0.022(2) -0.0085(19)
C17 0.066(3) 0.037(2) 0.046(2) -0.0019(16) 0.0258(19) 0.0011(18)
C18 0.058(2) 0.0349(19) 0.055(2) -0.0033(17) 0.0209(19) -0.0023(17)
C19 0.050(2) 0.0360(19) 0.046(2) -0.0059(16) 0.0117(17) 0.0023(16)
S3 0.0842(19) 0.0521(14) 0.096(2) -0.0097(13) 0.0310(16) 0.0010(12)
S2 0.1109(14) 0.0491(8) 0.197(2) -0.0167(11) -0.0148(14) 0.0117(9)
N3 0.161(6) 0.053(3) 0.108(4) -0.003(3) 0.032(4) 0.010(3)
C20 0.085(4) 0.067(4) 0.102(4) 0.016(3) 0.025(3) 0.000(3)
C21 0.059(3) 0.066(3) 0.076(3) -0.009(3) 0.018(2) -0.002(2)
C22 0.071(3) 0.048(3) 0.091(4) -0.003(2) 0.021(3) 0.004(2)
C23 0.110(5) 0.070(3) 0.070(3) -0.003(3) 0.028(3) 0.014(3)
C24 0.146(6) 0.066(4) 0.097(5) -0.018(3) 0.031(4) 0.019(4)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 2.113(2) 5_656 ?
Mn1 O1 2.155(2) . ?
Mn1 O3 2.218(2) 3_445 ?
Mn1 N1 2.290(3) . ?
Mn1 N2 2.298(3) 6 ?
Mn1 O4 2.340(3) 3_445 ?
Mn1 C8 2.621(3) 3_445 ?
S1 C12 1.759(4) . ?
S1 C17 1.774(4) . ?
O1 C7 1.258(4) . ?
O2 C7 1.250(4) . ?
O2 Mn1 2.113(2) 5_656 ?
O3 C8 1.260(4) . ?
O3 Mn1 2.218(2) 3 ?
O4 C8 1.248(4) . ?
O4 Mn1 2.340(3) 3 ?
N1 C14 1.330(4) . ?
N1 C10 1.349(5) . ?
N2 C15 1.339(5) . ?
N2 C19 1.347(5) . ?
N2 Mn1 2.298(3) 6_556 ?
C1 C2 1.394(4) . ?
C1 C6 1.398(4) . ?
C1 C7 1.507(4) . ?
C2 C3 1.398(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(5) . ?
C3 C8 1.508(4) . ?
C4 C5 1.395(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(5) . ?
C5 C9 1.510(5) . ?
C6 H6 0.9300 . ?
C8 Mn1 2.620(3) 3 ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.375(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(6) . ?
C13 C14 1.374(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.380(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(6) . ?
C18 C19 1.365(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
S3 S2 1.829(4) . ?
S3 S3 1.865(7) 2_656 ?
S3 S2 1.992(4) 2_656 ?
S2 C22 1.777(5) . ?
S2 S3 1.991(4) 2_656 ?
N3 C20 1.316(8) . ?
N3 C24 1.343(8) . ?
C20 C21 1.359(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(7) . ?
C23 C24 1.374(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 123.82(9) 5_656 . ?
O2 Mn1 O3 90.90(10) 5_656 3_445 ?
O1 Mn1 O3 145.28(9) . 3_445 ?
O2 Mn1 N1 88.12(11) 5_656 . ?
O1 Mn1 N1 86.40(10) . . ?
O3 Mn1 N1 94.98(11) 3_445 . ?
O2 Mn1 N2 89.15(11) 5_656 6 ?
O1 Mn1 N2 89.05(10) . 6 ?
O3 Mn1 N2 92.36(11) 3_445 6 ?
N1 Mn1 N2 172.21(10) . 6 ?
O2 Mn1 O4 147.41(10) 5_656 3_445 ?
O1 Mn1 O4 88.33(9) . 3_445 ?
O3 Mn1 O4 57.08(9) 3_445 3_445 ?
N1 Mn1 O4 88.85(11) . 3_445 ?
N2 Mn1 O4 97.35(11) 6 3_445 ?
O2 Mn1 C8 119.40(10) 5_656 3_445 ?
O1 Mn1 C8 116.68(10) . 3_445 ?
O3 Mn1 C8 28.66(10) 3_445 3_445 ?
N1 Mn1 C8 92.53(11) . 3_445 ?
N2 Mn1 C8 95.16(11) 6 3_445 ?
O4 Mn1 C8 28.42(10) 3_445 3_445 ?
C12 S1 C17 109.00(19) . . ?
C7 O1 Mn1 114.7(2) . . ?
C7 O2 Mn1 171.0(2) . 5_656 ?
C8 O3 Mn1 93.7(2) . 3 ?
C8 O4 Mn1 88.4(2) . 3 ?
C14 N1 C10 116.1(3) . . ?
C14 N1 Mn1 123.9(2) . . ?
C10 N1 Mn1 119.6(2) . . ?
C15 N2 C19 116.0(3) . . ?
C15 N2 Mn1 120.9(2) . 6_556 ?
C19 N2 Mn1 122.9(2) . 6_556 ?
C2 C1 C6 119.5(3) . . ?
C2 C1 C7 121.4(3) . . ?
C6 C1 C7 119.1(3) . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 C8 120.2(3) . . ?
C2 C3 C8 120.0(3) . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C9 120.7(3) . . ?
C4 C5 C9 121.3(3) . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
O2 C7 O1 123.3(3) . . ?
O2 C7 C1 118.5(3) . . ?
O1 C7 C1 118.2(3) . . ?
O4 C8 O3 120.8(3) . . ?
O4 C8 C3 120.4(3) . . ?
O3 C8 C3 118.8(3) . . ?
O4 C8 Mn1 63.21(18) . 3 ?
O3 C8 Mn1 57.63(17) . 3 ?
C3 C8 Mn1 175.7(3) . 3 ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 124.2(3) . . ?
N1 C10 H10 117.9 . . ?
C11 C10 H10 117.9 . . ?
C10 C11 C12 118.4(3) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 S1 127.1(3) . . ?
C11 C12 S1 114.6(3) . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
N1 C14 C13 124.6(3) . . ?
N1 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
N2 C15 C16 124.1(4) . . ?
N2 C15 H15 117.9 . . ?
C16 C15 H15 117.9 . . ?
C15 C16 C17 118.5(4) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 117.7(4) . . ?
C18 C17 S1 115.8(3) . . ?
C16 C17 S1 126.1(3) . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N2 C19 C18 123.6(4) . . ?
N2 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
S2 S3 S3 65.24(19) . 2_656 ?
S2 S3 S2 116.33(18) . 2_656 ?
S3 S3 S2 56.49(19) 2_656 2_656 ?
C22 S2 S3 107.0(2) . . ?
C22 S2 S3 104.7(2) . 2_656 ?
S3 S2 S3 58.27(19) . 2_656 ?
C20 N3 C24 116.1(6) . . ?
N3 C20 C21 124.6(6) . . ?
N3 C20 H20 117.7 . . ?
C21 C20 H20 117.7 . . ?
C20 C21 C22 118.6(5) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 118.7(5) . . ?
C23 C22 S2 121.3(4) . . ?
C21 C22 S2 120.0(4) . . ?
C24 C23 C22 117.6(6) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
N3 C24 C23 124.3(6) . . ?
N3 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Mn1 O1 C7 -6.1(3) 5_656 . . . ?
O3 Mn1 O1 C7 172.8(2) 3_445 . . . ?
N1 Mn1 O1 C7 79.2(2) . . . . ?
N2 Mn1 O1 C7 -94.4(2) 6 . . . ?
O4 Mn1 O1 C7 168.2(2) 3_445 . . . ?
C8 Mn1 O1 C7 170.3(2) 3_445 . . . ?
O2 Mn1 N1 C14 -27.1(3) 5_656 . . . ?
O1 Mn1 N1 C14 -151.2(3) . . . . ?
O3 Mn1 N1 C14 63.6(3) 3_445 . . . ?
N2 Mn1 N1 C14 -96.8(8) 6 . . . ?
O4 Mn1 N1 C14 120.4(3) 3_445 . . . ?
C8 Mn1 N1 C14 92.2(3) 3_445 . . . ?
O2 Mn1 N1 C10 159.6(3) 5_656 . . . ?
O1 Mn1 N1 C10 35.5(3) . . . . ?
O3 Mn1 N1 C10 -109.7(3) 3_445 . . . ?
N2 Mn1 N1 C10 90.0(8) 6 . . . ?
O4 Mn1 N1 C10 -52.9(3) 3_445 . . . ?
C8 Mn1 N1 C10 -81.0(3) 3_445 . . . ?
C6 C1 C2 C3 -1.4(5) . . . . ?
C7 C1 C2 C3 178.7(3) . . . . ?
C1 C2 C3 C4 1.5(5) . . . . ?
C1 C2 C3 C8 -177.3(3) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C8 C3 C4 C5 178.3(3) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C3 C4 C5 C9 -178.8(4) . . . . ?
C4 C5 C6 C1 0.7(5) . . . . ?
C9 C5 C6 C1 178.9(4) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
C7 C1 C6 C5 -179.8(3) . . . . ?
Mn1 O2 C7 O1 -79.9(15) 5_656 . . . ?
Mn1 O2 C7 C1 99.7(14) 5_656 . . . ?
Mn1 O1 C7 O2 16.3(4) . . . . ?
Mn1 O1 C7 C1 -163.3(2) . . . . ?
C2 C1 C7 O2 6.0(5) . . . . ?
C6 C1 C7 O2 -173.8(3) . . . . ?
C2 C1 C7 O1 -174.4(3) . . . . ?
C6 C1 C7 O1 5.8(4) . . . . ?
Mn1 O4 C8 O3 1.3(4) 3 . . . ?
Mn1 O4 C8 C3 -177.2(3) 3 . . . ?
Mn1 O3 C8 O4 -1.4(4) 3 . . . ?
Mn1 O3 C8 C3 177.2(3) 3 . . . ?
C4 C3 C8 O4 -10.8(5) . . . . ?
C2 C3 C8 O4 168.0(3) . . . . ?
C4 C3 C8 O3 170.6(4) . . . . ?
C2 C3 C8 O3 -10.6(5) . . . . ?
C4 C3 C8 Mn1 -156(3) . . . 3 ?
C2 C3 C8 Mn1 23(4) . . . 3 ?
C14 N1 C10 C11 -1.0(5) . . . . ?
Mn1 N1 C10 C11 172.8(3) . . . . ?
N1 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 C13 1.8(6) . . . . ?
C10 C11 C12 S1 178.1(3) . . . . ?
C17 S1 C12 C13 -18.5(4) . . . . ?
C17 S1 C12 C11 165.7(3) . . . . ?
C11 C12 C13 C14 -2.4(6) . . . . ?
S1 C12 C13 C14 -178.1(3) . . . . ?
C10 N1 C14 C13 0.3(5) . . . . ?
Mn1 N1 C14 C13 -173.2(3) . . . . ?
C12 C13 C14 N1 1.4(6) . . . . ?
C19 N2 C15 C16 -2.5(6) . . . . ?
Mn1 N2 C15 C16 173.8(3) 6_556 . . . ?
N2 C15 C16 C17 2.1(7) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C15 C16 C17 S1 -172.3(3) . . . . ?
C12 S1 C17 C18 151.8(3) . . . . ?
C12 S1 C17 C16 -35.8(5) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
S1 C17 C18 C19 171.5(3) . . . . ?
C15 N2 C19 C18 0.8(6) . . . . ?
Mn1 N2 C19 C18 -175.4(3) 6_556 . . . ?
C17 C18 C19 N2 1.2(6) . . . . ?
S3 S3 S2 C22 97.1(2) 2_656 . . . ?
S2 S3 S2 C22 72.1(3) 2_656 . . . ?
S2 S3 S2 S3 -24.9(2) 2_656 . . 2_656 ?
C24 N3 C20 C21 1.7(11) . . . . ?
N3 C20 C21 C22 -0.1(10) . . . . ?
C20 C21 C22 C23 0.5(8) . . . . ?
C20 C21 C22 S2 177.9(5) . . . . ?
S3 S2 C22 C23 -97.1(5) . . . . ?
S3 S2 C22 C23 -36.4(6) 2_656 . . . ?
S3 S2 C22 C21 85.5(5) . . . . ?
S3 S2 C22 C21 146.3(4) 2_656 . . . ?
C21 C22 C23 C24 -2.4(9) . . . . ?
S2 C22 C23 C24 -179.8(6) . . . . ?
C20 N3 C24 C23 -3.9(12) . . . . ?
C22 C23 C24 N3 4.3(12) . . . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.866
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.084