Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2003

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_Cambridge         0222
loop_
_publ_author_name

T.K.Paine
T.Weyhermuller
E.Bothe
K.Wieghardt
P.Chaudhuri

_publ_contact_author_name        'Professor Dr Phalguni Chaudhuri'
_publ_contact_author_address     
;
Max-Planck-Institut fur Strahlenchemie 
Stiftstrasse 34-36 
Mulheim an der Ruhr 
D-45470 
GERMANY 
;

_publ_contact_author_email       CHAUDH@MPI-MUELHEIM.MPG.DE

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Manganese Complexes of Mixed O,X, O-Donor Ligands (X=S or Se): 
Synthesis, Characterization and Catalytic Reactivity
;

data_1
_database_code_CSD               208392

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     '[C60 H94 Mn2 O8 Se2], 0.5 MeOH, 0.5 H2O'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C60.50 H97 Mn2 O9 Se2'
_chemical_formula_weight         1236.18
_chemical_melting_point          ?
_chemical_compound_source        ?

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'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   15.798(2)
_cell_length_b                   11.2908(12)
_cell_length_c                   18.644(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.75(2)
_cell_angle_gamma                90.00
_cell_volume                     3243.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19414
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'opaque block'
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1300
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_type   'not measured'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      100(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       'Nonius KappaCCD'
_diffrn_measurement_method       '362 images a 1 deg. in \w and 360 sec.'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19414
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         22.50
_reflns_number_total             4239
_reflns_number_observed          2895
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
Refinement on F^2^ for ALL reflections except for 37 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0842P)^2^+14.9773P] 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    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4202
_refine_ls_number_parameters     330
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_obs          0.0740
_refine_ls_wR_factor_all         0.2044
_refine_ls_wR_factor_obs         0.1737
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.125
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.28717(10) 0.17916(11) 0.18148(8) 0.0589(5) Uani 1 d . .
Se1 Se 0.28407(6) 0.41784(7) 0.16549(4) 0.0448(3) Uani 1 d . .
O1 O 0.2363(5) 0.1840(5) 0.0812(3) 0.062(2) Uani 1 d . .
O2 O 0.3998(4) 0.1964(5) 0.1688(3) 0.058(2) Uani 1 d . .
C1 C 0.2071(6) 0.2788(7) 0.0399(5) 0.050(2) Uani 1 d . .
C2 C 0.2211(5) 0.3937(7) 0.0663(4) 0.042(2) Uani 1 d . .
C3 C 0.1865(5) 0.4897(7) 0.0252(4) 0.041(2) Uani 1 d . .
H3 H 0.1969(5) 0.5668(7) 0.0457(4) 0.049 Uiso 1 calc R .
C4 C 0.1371(5) 0.4777(8) -0.0451(5) 0.047(2) Uani 1 d . .
C5 C 0.1268(6) 0.3639(9) -0.0724(5) 0.053(2) Uani 1 d . .
H5 H 0.0958(6) 0.3542(9) -0.1218(5) 0.064 Uiso 1 calc R .
C6 C 0.1580(6) 0.2624(8) -0.0336(5) 0.057(3) Uani 1 d D .
C7 C 0.1639(12) 0.1295(10) -0.0549(9) 0.037(6) Uiso 0.42(3) d PD 1
C8 C 0.1160(16) 0.1278(25) -0.1356(10) 0.085(9) Uiso 0.42(3) d PD 1
H8A H 0.1464(16) 0.1789(25) -0.1643(10) 0.127 Uiso 0.42(3) calc PR 1
H8B H 0.0566(16) 0.1569(25) -0.1399(10) 0.127 Uiso 0.42(3) calc PR 1
H8C H 0.1142(16) 0.0466(25) -0.1545(10) 0.127 Uiso 0.42(3) calc PR 1
C9 C 0.2537(13) 0.0748(18) -0.0503(12) 0.054(7) Uiso 0.42(3) d PD 1
H9A H 0.2861(13) 0.0747(18) 0.0010(12) 0.081 Uiso 0.42(3) calc PR 1
H9B H 0.2854(13) 0.1215(18) -0.0801(12) 0.081 Uiso 0.42(3) calc PR 1
H9C H 0.2472(13) -0.0067(18) -0.0688(12) 0.081 Uiso 0.42(3) calc PR 1
C10 C 0.1147(14) 0.0490(19) -0.0121(11) 0.057(7) Uiso 0.42(3) d PD 1
H10A H 0.1442(14) 0.0487(19) 0.0400(11) 0.085 Uiso 0.42(3) calc PR 1
H10B H 0.1129(14) -0.0317(19) -0.0317(11) 0.085 Uiso 0.42(3) calc PR 1
H10C H 0.0553(14) 0.0786(19) -0.0171(11) 0.085 Uiso 0.42(3) calc PR 1
C7X C 0.1283(8) 0.1470(10) -0.0767(6) 0.043(4) Uiso 0.58(3) d PD 2
C8X C 0.0751(10) 0.1593(15) -0.1553(7) 0.054(5) Uiso 0.58(3) d PD 2
H8X1 H 0.1062(10) 0.2102(15) -0.1835(7) 0.081 Uiso 0.58(3) calc PR 2
H8X2 H 0.0187(10) 0.1945(15) -0.1546(7) 0.081 Uiso 0.58(3) calc PR 2
H8X3 H 0.0665(10) 0.0809(15) -0.1784(7) 0.081 Uiso 0.58(3) calc PR 2
C9X C 0.2140(9) 0.0875(12) -0.0796(8) 0.040(4) Uiso 0.58(3) d PD 2
H9X1 H 0.2466(9) 0.1380(12) -0.1067(8) 0.060 Uiso 0.58(3) calc PR 2
H9X2 H 0.2025(9) 0.0108(12) -0.1045(8) 0.060 Uiso 0.58(3) calc PR 2
H9X3 H 0.2481(9) 0.0753(12) -0.0294(8) 0.060 Uiso 0.58(3) calc PR 2
C10X C 0.0786(10) 0.0675(14) -0.0344(8) 0.052(5) Uiso 0.58(3) d PD 2
H10D H 0.0233(10) 0.1051(14) -0.0322(8) 0.078 Uiso 0.58(3) calc PR 2
H10E H 0.1130(10) 0.0554(14) 0.0157(8) 0.078 Uiso 0.58(3) calc PR 2
H10F H 0.0674(10) -0.0091(14) -0.0594(8) 0.078 Uiso 0.58(3) calc PR 2
C11 C 0.0957(5) 0.5844(7) -0.0931(4) 0.051(2) Uani 1 d D .
C12 C -0.0030(6) 0.5734(13) -0.1149(7) 0.076(5) Uiso 0.681(14) d PD 1
H12A H -0.0187(6) 0.4976(13) -0.1399(7) 0.114 Uiso 0.681(14) calc PR 1
H12B H -0.0268(6) 0.6385(13) -0.1480(7) 0.114 Uiso 0.681(14) calc PR 1
H12C H -0.0269(6) 0.5770(13) -0.0707(7) 0.114 Uiso 0.681(14) calc PR 1
C13 C 0.1286(8) 0.5896(12) -0.1639(6) 0.061(4) Uiso 0.681(14) d PD 1
H13A H 0.1166(8) 0.5141(12) -0.1902(6) 0.092 Uiso 0.681(14) calc PR 1
H13B H 0.1913(8) 0.6042(12) -0.1521(6) 0.092 Uiso 0.681(14) calc PR 1
H13C H 0.0991(8) 0.6538(12) -0.1951(6) 0.092 Uiso 0.681(14) calc PR 1
C14 C 0.1159(8) 0.7033(9) -0.0547(6) 0.056(4) Uiso 0.681(14) d PD 1
H14A H 0.0955(8) 0.7030(9) -0.0087(6) 0.084 Uiso 0.681(14) calc PR 1
H14B H 0.0865(8) 0.7665(9) -0.0868(6) 0.084 Uiso 0.681(14) calc PR 1
H14C H 0.1787(8) 0.7170(9) -0.0438(6) 0.084 Uiso 0.681(14) calc PR 1
C12X C 0.0232(14) 0.5321(25) -0.1497(13) 0.076(11) Uiso 0.319(14) d PD 2
H12D H -0.0189(14) 0.4948(25) -0.1252(13) 0.114 Uiso 0.319(14) calc PR 2
H12E H 0.0465(14) 0.4725(25) -0.1784(13) 0.114 Uiso 0.319(14) calc PR 2
H12F H -0.0056(14) 0.5948(25) -0.1826(13) 0.114 Uiso 0.319(14) calc PR 2
C13X C 0.1616(22) 0.6424(32) -0.1280(19) 0.185(27) Uiso 0.319(14) d PD 2
H13D H 0.1824(22) 0.5853(32) -0.1598(19) 0.278 Uiso 0.319(14) calc PR 2
H13E H 0.2105(22) 0.6698(32) -0.0897(19) 0.278 Uiso 0.319(14) calc PR 2
H13F H 0.1351(22) 0.7102(32) -0.1575(19) 0.278 Uiso 0.319(14) calc PR 2
C14X C 0.0621(16) 0.6684(21) -0.0440(12) 0.053(8) Uiso 0.319(14) d PD 2
H14D H 0.0191(16) 0.6279(21) -0.0220(12) 0.079 Uiso 0.319(14) calc PR 2
H14E H 0.0348(16) 0.7364(21) -0.0728(12) 0.079 Uiso 0.319(14) calc PR 2
H14F H 0.1102(16) 0.6960(21) -0.0050(12) 0.079 Uiso 0.319(14) calc PR 2
C15 C 0.4411(6) 0.2954(7) 0.1562(4) 0.042(2) Uani 1 d . .
C16 C 0.4001(5) 0.4068(7) 0.1532(4) 0.040(2) Uani 1 d . .
C17 C 0.4445(6) 0.5101(7) 0.1424(4) 0.040(2) Uani 1 d . .
H17 H 0.4157(6) 0.5842(7) 0.1410(4) 0.048 Uiso 1 calc R .
C18 C 0.5275(5) 0.5071(7) 0.1339(4) 0.036(2) Uani 1 d . .
C19 C 0.5665(5) 0.3952(7) 0.1362(4) 0.042(2) Uani 1 d . .
H19 H 0.6249(5) 0.3916(7) 0.1310(4) 0.051 Uiso 1 calc R .
C20 C 0.5258(5) 0.2891(7) 0.1458(4) 0.037(2) Uani 1 d . .
C21 C 0.5710(6) 0.1707(7) 0.1419(5) 0.051(2) Uani 1 d . .
C22 C 0.5770(7) 0.0982(8) 0.2126(5) 0.076(3) Uani 1 d . .
H22A H 0.6093(7) 0.1433(8) 0.2547(5) 0.113 Uiso 1 calc R .
H22B H 0.6072(7) 0.0234(8) 0.2086(5) 0.113 Uiso 1 calc R .
H22C H 0.5184(7) 0.0815(8) 0.2195(5) 0.113 Uiso 1 calc R .
C23 C 0.6644(7) 0.1879(9) 0.1347(8) 0.106(5) Uani 1 d . .
H23A H 0.6965(7) 0.2330(9) 0.1770(8) 0.159 Uiso 1 calc R .
H23B H 0.6650(7) 0.2314(9) 0.0893(8) 0.159 Uiso 1 calc R .
H23C H 0.6919(7) 0.1104(9) 0.1332(8) 0.159 Uiso 1 calc R .
C24 C 0.5212(6) 0.1011(7) 0.0767(4) 0.048(2) Uani 1 d . .
H24A H 0.4612(6) 0.0902(7) 0.0815(4) 0.072 Uiso 1 calc R .
H24B H 0.5486(6) 0.0235(7) 0.0751(4) 0.072 Uiso 1 calc R .
H24C H 0.5216(6) 0.1445(7) 0.0313(4) 0.072 Uiso 1 calc R .
C25 C 0.5788(5) 0.6194(7) 0.1220(4) 0.042(2) Uani 1 d . .
C26 C 0.6603(6) 0.6292(8) 0.1832(5) 0.054(2) Uani 1 d . .
H26A H 0.6952(6) 0.5573(8) 0.1843(5) 0.081 Uiso 1 calc R .
H26B H 0.6437(6) 0.6387(8) 0.2306(5) 0.081 Uiso 1 calc R .
H26C H 0.6942(6) 0.6980(8) 0.1742(5) 0.081 Uiso 1 calc R .
C27 C 0.5259(6) 0.7305(7) 0.1212(5) 0.049(2) Uani 1 d . .
H27A H 0.4733(6) 0.7252(7) 0.0820(5) 0.074 Uiso 1 calc R .
H27B H 0.5603(6) 0.7991(7) 0.1124(5) 0.074 Uiso 1 calc R .
H27C H 0.5098(6) 0.7397(7) 0.1687(5) 0.074 Uiso 1 calc R .
C28 C 0.6050(6) 0.6101(8) 0.0482(4) 0.051(2) Uani 1 d . .
H28A H 0.6396(6) 0.5383(8) 0.0474(4) 0.077 Uiso 1 calc R .
H28B H 0.6395(6) 0.6796(8) 0.0413(4) 0.077 Uiso 1 calc R .
H28C H 0.5528(6) 0.6066(8) 0.0085(4) 0.077 Uiso 1 calc R .
O30 O 0.3231(4) 0.1689(5) 0.2877(3) 0.063(2) Uani 1 d D .
O40 O 0.2940(5) -0.0200(5) 0.1739(4) 0.074(2) Uani 1 d D .
C31 C 0.4050(8) 0.1257(14) 0.3325(7) 0.061(4) Uiso 0.681(14) d PD 1
H31A H 0.4036(8) 0.1317(14) 0.3846(7) 0.091 Uiso 0.681(14) calc PR 1
H31B H 0.4530(8) 0.1735(14) 0.3227(7) 0.091 Uiso 0.681(14) calc PR 1
H31C H 0.4134(8) 0.0427(14) 0.3201(7) 0.091 Uiso 0.681(14) calc PR 1
C41 C 0.3069(13) -0.0809(15) 0.1086(8) 0.091(6) Uiso 0.681(14) d PD 1
H41A H 0.3078(13) -0.1666(15) 0.1171(8) 0.136 Uiso 0.681(14) calc PR 1
H41B H 0.3622(13) -0.0561(15) 0.0978(8) 0.136 Uiso 0.681(14) calc PR 1
H41C H 0.2593(13) -0.0613(15) 0.0669(8) 0.136 Uiso 0.681(14) calc PR 1
C31X C 0.4041(14) 0.2099(35) 0.3307(17) 0.076(11) Uiso 0.319(14) d PD 2
H31D H 0.4065(14) 0.1945(35) 0.3828(17) 0.114 Uiso 0.319(14) calc PR 2
H31E H 0.4096(14) 0.2952(35) 0.3231(17) 0.114 Uiso 0.319(14) calc PR 2
H31F H 0.4518(14) 0.1682(35) 0.3157(17) 0.114 Uiso 0.319(14) calc PR 2
C41X C 0.3582(14) -0.0910(20) 0.1498(14) 0.042(7) Uiso 0.319(14) d PD 2
H41D H 0.3437(14) -0.1750(20) 0.1525(14) 0.062 Uiso 0.319(14) calc PR 2
H41E H 0.4154(14) -0.0758(20) 0.1815(14) 0.062 Uiso 0.319(14) calc PR 2
H41F H 0.3592(14) -0.0706(20) 0.0989(14) 0.062 Uiso 0.319(14) calc PR 2
O50 O 0.3342(11) -0.1464(15) 0.2930(9) 0.023(4) Uiso 0.25 d P .
O50X O 0.2358(20) 0.6931(26) 0.2053(16) 0.089(9) Uiso 0.25 d P .
C51X C 0.1488(19) 0.7275(26) 0.1874(16) 0.034(7) Uiso 0.25 d P .

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 0.0926(12) 0.0297(8) 0.0723(10) 0.0028(7) 0.0564(9) 0.0013(7)
Se1 0.0651(6) 0.0320(5) 0.0461(5) 0.0005(4) 0.0310(4) 0.0037(4)
O1 0.114(6) 0.024(4) 0.068(4) -0.005(3) 0.061(4) -0.008(3)
O2 0.088(5) 0.027(3) 0.077(4) 0.010(3) 0.055(4) 0.008(3)
C1 0.065(6) 0.031(6) 0.068(6) -0.011(5) 0.047(5) -0.013(4)
C2 0.046(5) 0.039(5) 0.050(5) -0.008(4) 0.028(4) -0.007(4)
C3 0.046(5) 0.031(5) 0.054(6) -0.013(4) 0.031(4) -0.008(4)
C4 0.048(6) 0.058(6) 0.044(5) -0.016(5) 0.025(4) -0.008(5)
C5 0.061(6) 0.061(7) 0.045(5) -0.014(5) 0.029(5) -0.025(5)
C6 0.086(7) 0.040(6) 0.058(6) -0.025(5) 0.043(6) -0.021(5)
C11 0.043(5) 0.062(6) 0.055(5) 0.003(5) 0.025(4) -0.010(5)
C15 0.068(6) 0.033(5) 0.025(4) 0.005(4) 0.013(4) 0.001(5)
C16 0.062(6) 0.035(5) 0.026(4) -0.002(3) 0.020(4) 0.000(4)
C17 0.057(6) 0.035(5) 0.027(4) -0.001(4) 0.008(4) 0.007(4)
C18 0.041(5) 0.038(5) 0.024(4) -0.004(3) -0.002(4) 0.008(4)
C19 0.037(5) 0.045(6) 0.039(5) -0.002(4) -0.002(4) 0.008(4)
C20 0.043(5) 0.033(5) 0.033(4) 0.000(4) 0.002(4) 0.006(4)
C21 0.050(6) 0.038(5) 0.062(6) -0.005(4) 0.005(5) 0.004(4)
C22 0.119(9) 0.043(6) 0.044(5) 0.006(5) -0.026(6) 0.018(6)
C23 0.056(7) 0.035(6) 0.225(16) -0.014(8) 0.028(8) 0.014(5)
C24 0.074(6) 0.035(5) 0.038(5) 0.001(4) 0.017(4) 0.005(4)
C25 0.045(5) 0.042(5) 0.037(5) 0.000(4) 0.002(4) 0.001(4)
C26 0.055(6) 0.051(6) 0.049(5) -0.001(4) -0.003(5) -0.014(5)
C27 0.059(6) 0.031(5) 0.061(6) -0.004(4) 0.019(5) -0.004(4)
C28 0.055(6) 0.047(6) 0.050(5) 0.005(4) 0.008(4) -0.007(4)
O30 0.102(5) 0.036(3) 0.070(4) 0.014(3) 0.061(4) 0.016(3)
O40 0.112(6) 0.026(3) 0.106(5) -0.012(3) 0.071(5) 0.001(3)

_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 1.856(6) . ?
Mn1 O1 1.866(7) . ?
Mn1 O30 1.939(6) . ?
Mn1 O30 1.956(6) 2 ?
Mn1 O40 2.257(6) . ?
Mn1 Se1 2.7106(15) . ?
Mn1 Mn1 3.038(3) 2 ?
Se1 C16 1.902(8) . ?
Se1 C2 1.916(8) . ?
O1 C1 1.340(10) . ?
O2 C15 1.341(9) . ?
C1 C2 1.388(11) . ?
C1 C6 1.430(13) . ?
C2 C3 1.370(11) . ?
C3 C4 1.376(11) . ?
C4 C5 1.378(12) . ?
C4 C11 1.556(12) . ?
C5 C6 1.386(13) . ?
C6 C7X 1.548(13) . ?
C6 C7 1.561(14) . ?
C7 C8 1.528(10) . ?
C7 C10 1.530(10) . ?
C7 C9 1.533(10) . ?
C7X C10X 1.522(9) . ?
C7X C9X 1.524(9) . ?
C7X C8X 1.527(9) . ?
C11 C13X 1.494(10) . ?
C11 C14X 1.496(10) . ?
C11 C12X 1.497(10) . ?
C11 C14 1.522(9) . ?
C11 C13 1.523(9) . ?
C11 C12 1.528(9) . ?
C15 C20 1.397(11) . ?
C15 C16 1.410(11) . ?
C16 C17 1.397(11) . ?
C17 C18 1.355(11) . ?
C18 C19 1.402(10) . ?
C18 C25 1.547(11) . ?
C19 C20 1.388(11) . ?
C20 C21 1.525(11) . ?
C21 C24 1.515(11) . ?
C21 C23 1.523(13) . ?
C21 C22 1.536(12) . ?
C25 C27 1.506(11) . ?
C25 C26 1.525(11) . ?
C25 C28 1.526(11) . ?
O30 C31X 1.429(12) . ?
O30 C31 1.460(10) . ?
O30 Mn1 1.956(6) 2 ?
O40 C41X 1.441(11) . ?
O40 C41 1.450(11) . ?
O50 C51X 1.48(3) 2_545 ?
O50X C51X 1.40(4) . ?
O50X O50X 1.63(6) 2 ?
C51X O50 1.48(3) 2_565 ?

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 94.8(3) . . ?
O2 Mn1 O30 93.6(3) . . ?
O1 Mn1 O30 171.6(3) . . ?
O2 Mn1 O30 170.2(3) . 2 ?
O1 Mn1 O30 94.7(3) . 2 ?
O30 Mn1 O30 77.0(3) . 2 ?
O2 Mn1 O40 92.1(2) . . ?
O1 Mn1 O40 89.0(3) . . ?
O30 Mn1 O40 89.9(2) . . ?
O30 Mn1 O40 91.0(2) 2 . ?
O2 Mn1 Se1 82.9(2) . . ?
O1 Mn1 Se1 82.4(2) . . ?
O30 Mn1 Se1 99.5(2) . . ?
O30 Mn1 Se1 95.5(2) 2 . ?
O40 Mn1 Se1 169.6(2) . . ?
O2 Mn1 Mn1 131.8(2) . 2 ?
O1 Mn1 Mn1 133.0(2) . 2 ?
O30 Mn1 Mn1 38.9(2) . 2 ?
O30 Mn1 Mn1 38.5(2) 2 2 ?
O40 Mn1 Mn1 94.9(2) . 2 ?
Se1 Mn1 Mn1 95.25(3) . 2 ?
C16 Se1 C2 100.5(3) . . ?
C16 Se1 Mn1 87.4(2) . . ?
C2 Se1 Mn1 87.6(3) . . ?
C1 O1 Mn1 128.1(5) . . ?
C15 O2 Mn1 128.8(5) . . ?
O1 C1 C2 122.4(8) . . ?
O1 C1 C6 119.6(7) . . ?
C2 C1 C6 118.1(8) . . ?
C3 C2 C1 121.9(8) . . ?
C3 C2 Se1 119.1(6) . . ?
C1 C2 Se1 118.9(7) . . ?
C2 C3 C4 121.8(8) . . ?
C3 C4 C5 116.0(8) . . ?
C3 C4 C11 123.3(7) . . ?
C5 C4 C11 120.6(8) . . ?
C4 C5 C6 125.4(8) . . ?
C5 C6 C1 116.7(8) . . ?
C5 C6 C7X 113.2(9) . . ?
C1 C6 C7X 130.1(9) . . ?
C5 C6 C7 134.2(10) . . ?
C1 C6 C7 108.5(10) . . ?
C8 C7 C10 108.0(8) . . ?
C8 C7 C9 107.6(8) . . ?
C10 C7 C9 107.6(7) . . ?
C8 C7 C6 102.6(14) . . ?
C10 C7 C6 111.9(12) . . ?
C9 C7 C6 118.6(13) . . ?
C10X C7X C9X 108.8(7) . . ?
C10X C7X C8X 108.3(7) . . ?
C9X C7X C8X 108.1(7) . . ?
C10X C7X C6 111.1(9) . . ?
C9X C7X C6 102.7(9) . . ?
C8X C7X C6 117.4(10) . . ?
C13X C11 C14X 111.4(9) . . ?
C13X C11 C12X 111.4(9) . . ?
C14X C11 C12X 111.2(8) . . ?
C14 C11 C13 107.4(6) . . ?
C14 C11 C12 107.0(6) . . ?
C13 C11 C12 107.3(6) . . ?
C13X C11 C4 110.2(19) . . ?
C14X C11 C4 107.4(11) . . ?
C12X C11 C4 105.0(13) . . ?
C14 C11 C4 113.2(8) . . ?
C13 C11 C4 110.4(8) . . ?
C12 C11 C4 111.4(8) . . ?
O2 C15 C20 120.0(7) . . ?
O2 C15 C16 121.0(8) . . ?
C20 C15 C16 119.0(7) . . ?
C17 C16 C15 120.7(8) . . ?
C17 C16 Se1 119.4(6) . . ?
C15 C16 Se1 119.9(6) . . ?
C18 C17 C16 121.6(8) . . ?
C17 C18 C19 116.6(8) . . ?
C17 C18 C25 123.2(7) . . ?
C19 C18 C25 120.2(7) . . ?
C20 C19 C18 124.7(8) . . ?
C19 C20 C15 117.3(7) . . ?
C19 C20 C21 121.0(7) . . ?
C15 C20 C21 121.6(7) . . ?
C24 C21 C23 109.7(8) . . ?
C24 C21 C20 109.1(7) . . ?
C23 C21 C20 111.4(7) . . ?
C24 C21 C22 109.5(7) . . ?
C23 C21 C22 105.4(9) . . ?
C20 C21 C22 111.6(7) . . ?
C27 C25 C26 108.7(7) . . ?
C27 C25 C28 108.0(7) . . ?
C26 C25 C28 109.1(7) . . ?
C27 C25 C18 112.2(7) . . ?
C26 C25 C18 109.6(6) . . ?
C28 C25 C18 109.2(6) . . ?
C31X O30 Mn1 125.3(15) . . ?
C31 O30 Mn1 128.8(7) . . ?
C31X O30 Mn1 124.1(15) . 2 ?
C31 O30 Mn1 125.9(7) . 2 ?
Mn1 O30 Mn1 102.5(3) . 2 ?
C41X O40 Mn1 128.4(11) . . ?
C41 O40 Mn1 122.9(8) . . ?
C51X O50X O50X 106.2(30) . 2 ?
O50X C51X O50 95.4(22) . 2_565 ?

_refine_diff_density_max         0.717
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.101

#===END

data_2
_database_code_CSD               208393

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     '[C56 H80 Mn O4 Se2], [C10 H10 Fe], MeCN'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C68 H93 Fe Mn N O4 Se2'
_chemical_formula_weight         1257.14
_chemical_melting_point          ?
_chemical_compound_source        ?

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'
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'
Se Se -0.0929 2.2259 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   24.410(3)
_cell_length_b                   15.052(2)
_cell_length_c                   18.558(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.21(2)
_cell_angle_gamma                90.00
_cell_volume                     6513.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2098
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2636
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_type   'not corrected'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      100(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       'Siemens SMART CCD-Detector'
_diffrn_measurement_method       '\w, 0.3 deg./frame'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40492
_diffrn_reflns_av_R_equivalents  0.1986
_diffrn_reflns_av_sigmaI/netI    0.1676
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         22.50
_reflns_number_total             8486
_reflns_number_observed          4563
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       'Siemens SAINT'
_computing_cell_refinement       'Siemens SAINT'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
Refinement on F^2^ for ALL reflections except for 33 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.0000P] 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    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8453
_refine_ls_number_parameters     695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_obs          0.0554
_refine_ls_wR_factor_all         0.1450
_refine_ls_wR_factor_obs         0.1154
_refine_ls_goodness_of_fit_all   0.904
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_restrained_S_all      0.944
_refine_ls_restrained_S_obs      1.059
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Se1 Se 0.31028(3) 0.85412(5) -0.06197(4) 0.0149(2) Uani 1 d . .
Se2 Se 0.20627(3) 0.89974(5) 0.03652(4) 0.0139(2) Uani 1 d . .
Mn1 Mn 0.24206(5) 0.97479(8) -0.06000(6) 0.0143(3) Uani 1 d . .
O1 O 0.2660(2) 1.0272(3) -0.1356(3) 0.0144(13) Uani 1 d . .
O2 O 0.3012(2) 1.0243(3) 0.0175(3) 0.0148(13) Uani 1 d . .
O3 O 0.1932(2) 1.0670(3) -0.0569(3) 0.0156(13) Uani 1 d . .
O4 O 0.1856(2) 0.9093(3) -0.1306(3) 0.0162(13) Uani 1 d . .
C1 C 0.2883(3) 0.9796(5) -0.1813(4) 0.016(2) Uani 1 d . .
C2 C 0.3156(3) 0.8979(5) -0.1577(4) 0.015(2) Uani 1 d . .
C3 C 0.3394(3) 0.8459(5) -0.2017(4) 0.019(2) Uani 1 d . .
H3 H 0.3569(3) 0.7907(5) -0.1837(4) 0.023 Uiso 1 calc R .
C4 C 0.3371(3) 0.8764(5) -0.2730(4) 0.020(2) Uani 1 d . .
C5 C 0.3108(3) 0.9575(5) -0.2969(4) 0.020(2) Uani 1 d . .
H5 H 0.3098(3) 0.9778(5) -0.3457(4) 0.024 Uiso 1 calc R .
C6 C 0.2857(3) 1.0108(5) -0.2543(4) 0.018(2) Uani 1 d . .
C7 C 0.2544(4) 1.0979(6) -0.2838(4) 0.023(2) Uani 1 d . .
C8 C 0.2588(4) 1.1209(5) -0.3629(4) 0.034(2) Uani 1 d . .
H8A H 0.2385(4) 1.1767(5) -0.3802(4) 0.050 Uiso 1 calc R .
H8B H 0.2415(4) 1.0732(5) -0.3982(4) 0.050 Uiso 1 calc R .
H8C H 0.2992(4) 1.1275(5) -0.3606(4) 0.050 Uiso 1 calc R .
C9 C 0.2797(4) 1.1771(5) -0.2313(5) 0.028(2) Uani 1 d . .
H9A H 0.2588(4) 1.2314(5) -0.2519(5) 0.042 Uiso 1 calc R .
H9B H 0.3203(4) 1.1843(5) -0.2279(5) 0.042 Uiso 1 calc R .
H9C H 0.2760(4) 1.1657(5) -0.1810(5) 0.042 Uiso 1 calc R .
C10 C 0.1901(3) 1.0876(6) -0.2904(5) 0.028(2) Uani 1 d . .
H10A H 0.1700(3) 1.1431(6) -0.3093(5) 0.042 Uiso 1 calc R .
H10B H 0.1859(3) 1.0740(6) -0.2407(5) 0.042 Uiso 1 calc R .
H10C H 0.1737(3) 1.0392(6) -0.3255(5) 0.042 Uiso 1 calc R .
C11 C 0.3600(4) 0.8214(6) -0.3279(5) 0.030(2) Uani 1 d . .
C12 C 0.3096(4) 0.8000(6) -0.3982(5) 0.047(3) Uani 1 d . .
H12A H 0.3235(4) 0.7648(6) -0.4336(5) 0.071 Uiso 1 calc R .
H12B H 0.2928(4) 0.8555(6) -0.4225(5) 0.071 Uiso 1 calc R .
H12C H 0.2805(4) 0.7662(6) -0.3832(5) 0.071 Uiso 1 calc R .
C13 C 0.3867(4) 0.7327(6) -0.2922(5) 0.048(3) Uani 1 d . .
H13A H 0.4189(4) 0.7449(6) -0.2473(5) 0.072 Uiso 1 calc R .
H13B H 0.4003(4) 0.6992(6) -0.3288(5) 0.072 Uiso 1 calc R .
H13C H 0.3576(4) 0.6977(6) -0.2779(5) 0.072 Uiso 1 calc R .
C14 C 0.4067(4) 0.8744(6) -0.3508(5) 0.039(3) Uani 1 d . .
H14A H 0.4386(4) 0.8877(6) -0.3057(5) 0.058 Uiso 1 calc R .
H14B H 0.3903(4) 0.9301(6) -0.3753(5) 0.058 Uiso 1 calc R .
H14C H 0.4208(4) 0.8390(6) -0.3860(5) 0.058 Uiso 1 calc R .
C15 C 0.3540(3) 0.9928(5) 0.0412(4) 0.015(2) Uani 1 d . .
C16 C 0.3710(3) 0.9142(5) 0.0134(4) 0.015(2) Uani 1 d . .
C17 C 0.4257(3) 0.8784(5) 0.0384(4) 0.017(2) Uani 1 d . .
H17 H 0.4343(3) 0.8244(5) 0.0175(4) 0.021 Uiso 1 calc R .
C18 C 0.4678(3) 0.9217(5) 0.0938(4) 0.018(2) Uani 1 d . .
C19 C 0.4513(3) 1.0024(5) 0.1194(4) 0.022(2) Uani 1 d . .
H19 H 0.4799(3) 1.0336(5) 0.1567(4) 0.027 Uiso 1 calc R .
C20 C 0.3976(3) 1.0405(5) 0.0956(4) 0.017(2) Uani 1 d . .
C21 C 0.3836(4) 1.1291(6) 0.1254(5) 0.033(2) Uani 1 d . .
C22 C 0.3633(4) 1.1958(5) 0.0601(5) 0.039(3) Uani 1 d . .
H22A H 0.3544(4) 1.2527(5) 0.0796(5) 0.058 Uiso 1 calc R .
H22B H 0.3289(4) 1.1727(5) 0.0228(5) 0.058 Uiso 1 calc R .
H22C H 0.3937(4) 1.2044(5) 0.0362(5) 0.058 Uiso 1 calc R .
C23 C 0.3374(4) 1.1180(6) 0.1653(5) 0.044(3) Uani 1 d . .
H23A H 0.3291(4) 1.1758(6) 0.1841(5) 0.066 Uiso 1 calc R .
H23B H 0.3510(4) 1.0768(6) 0.2077(5) 0.066 Uiso 1 calc R .
H23C H 0.3023(4) 1.0944(6) 0.1297(5) 0.066 Uiso 1 calc R .
C24 C 0.4374(5) 1.1698(6) 0.1838(6) 0.063(4) Uani 1 d . .
H24A H 0.4271(5) 1.2266(6) 0.2021(6) 0.095 Uiso 1 calc R .
H24B H 0.4676(5) 1.1794(6) 0.1597(6) 0.095 Uiso 1 calc R .
H24C H 0.4513(5) 1.1288(6) 0.2264(6) 0.095 Uiso 1 calc R .
C25 C 0.5291(3) 0.8873(5) 0.1240(4) 0.019(2) Uani 1 d . .
C26 C 0.5684(3) 0.9456(6) 0.0947(5) 0.035(3) Uani 1 d . .
H26A H 0.5647(3) 1.0075(6) 0.1091(5) 0.053 Uiso 1 calc R .
H26B H 0.5577(3) 0.9412(6) 0.0396(5) 0.053 Uiso 1 calc R .
H26C H 0.6081(3) 0.9261(6) 0.1163(5) 0.053 Uiso 1 calc R .
C27 C 0.5483(4) 0.8911(6) 0.2112(5) 0.038(3) Uani 1 d . .
H27A H 0.5229(4) 0.8536(6) 0.2305(5) 0.058 Uiso 1 calc R .
H27B H 0.5462(4) 0.9525(6) 0.2277(5) 0.058 Uiso 1 calc R .
H27C H 0.5878(4) 0.8695(6) 0.2307(5) 0.058 Uiso 1 calc R .
C28 C 0.5352(4) 0.7921(6) 0.1015(6) 0.045(3) Uani 1 d . .
H28A H 0.5098(4) 0.7540(6) 0.1202(6) 0.068 Uiso 1 calc R .
H28B H 0.5750(4) 0.7727(6) 0.1235(6) 0.068 Uiso 1 calc R .
H28C H 0.5247(4) 0.7878(6) 0.0465(6) 0.068 Uiso 1 calc R .
C31 C 0.1577(3) 1.0688(5) -0.0138(4) 0.013(2) Uani 1 d . .
C32 C 0.1557(3) 0.9991(5) 0.0352(4) 0.011(2) Uani 1 d . .
C33 C 0.1213(3) 1.0004(5) 0.0828(4) 0.012(2) Uani 1 d . .
H33 H 0.1219(3) 0.9523(5) 0.1161(4) 0.015 Uiso 1 calc R .
C34 C 0.0856(3) 1.0739(5) 0.0808(4) 0.013(2) Uani 1 d . .
C35 C 0.0873(3) 1.1425(5) 0.0293(4) 0.018(2) Uani 1 d . .
H35 H 0.0633(3) 1.1927(5) 0.0276(4) 0.021 Uiso 1 calc R .
C36 C 0.1207(3) 1.1418(5) -0.0179(4) 0.017(2) Uani 1 d . .
C37 C 0.1186(3) 1.2155(5) -0.0761(4) 0.018(2) Uani 1 d . .
C38 C 0.1774(4) 1.2597(5) -0.0636(5) 0.031(2) Uani 1 d . .
H38A H 0.2057(4) 1.2146(5) -0.0663(5) 0.047 Uiso 1 calc R .
H38B H 0.1892(4) 1.2880(5) -0.0138(5) 0.047 Uiso 1 calc R .
H38C H 0.1747(4) 1.3047(5) -0.1026(5) 0.047 Uiso 1 calc R .
C39 C 0.0763(4) 1.2895(5) -0.0711(5) 0.031(2) Uani 1 d . .
H39A H 0.0381(4) 1.2639(5) -0.0789(5) 0.046 Uiso 1 calc R .
H39B H 0.0748(4) 1.3342(5) -0.1100(5) 0.046 Uiso 1 calc R .
H39C H 0.0893(4) 1.3173(5) -0.0212(5) 0.046 Uiso 1 calc R .
C40 C 0.0967(4) 1.1753(5) -0.1556(4) 0.024(2) Uani 1 d . .
H40A H 0.1227(4) 1.1277(5) -0.1609(4) 0.036 Uiso 1 calc R .
H40B H 0.0954(4) 1.2215(5) -0.1932(4) 0.036 Uiso 1 calc R .
H40C H 0.0582(4) 1.1510(5) -0.1633(4) 0.036 Uiso 1 calc R .
C41 C 0.0454(3) 1.0801(5) 0.1307(4) 0.018(2) Uani 1 d . .
C42 C 0.0449(4) 0.9972(5) 0.1758(5) 0.031(2) Uani 1 d . .
H42A H 0.0335(4) 0.9464(5) 0.1416(5) 0.046 Uiso 1 calc R .
H42B H 0.0174(4) 1.0043(5) 0.2047(5) 0.046 Uiso 1 calc R .
H42C H 0.0832(4) 0.9868(5) 0.2106(5) 0.046 Uiso 1 calc R .
C43 C 0.0630(4) 1.1601(6) 0.1831(5) 0.035(3) Uani 1 d . .
H43A H 0.0632(4) 1.2136(6) 0.1530(5) 0.053 Uiso 1 calc R .
H43B H 0.1015(4) 1.1503(6) 0.2178(5) 0.053 Uiso 1 calc R .
H43C H 0.0357(4) 1.1678(6) 0.2120(5) 0.053 Uiso 1 calc R .
C44 C -0.0171(3) 1.0950(6) 0.0794(4) 0.028(2) Uani 1 d . .
H44A H -0.0186(3) 1.1486(6) 0.0489(4) 0.041 Uiso 1 calc R .
H44B H -0.0427(3) 1.1021(6) 0.1109(4) 0.041 Uiso 1 calc R .
H44C H -0.0294(3) 1.0436(6) 0.0460(4) 0.041 Uiso 1 calc R .
C45 C 0.1584(3) 0.8394(5) -0.1136(4) 0.015(2) Uani 1 d . .
C46 C 0.1614(3) 0.8199(5) -0.0387(4) 0.012(2) Uani 1 d . .
C47 C 0.1361(3) 0.7457(5) -0.0201(4) 0.013(2) Uani 1 d . .
H47 H 0.1399(3) 0.7340(5) 0.0314(4) 0.016 Uiso 1 calc R .
C48 C 0.1050(3) 0.6872(5) -0.0747(4) 0.014(2) Uani 1 d . .
C49 C 0.1004(3) 0.7097(5) -0.1493(4) 0.014(2) Uani 1 d . .
H49 H 0.0779(3) 0.6720(5) -0.1878(4) 0.016 Uiso 1 calc R .
C50 C 0.1262(3) 0.7835(5) -0.1716(4) 0.013(2) Uani 1 d . .
C51 C 0.1172(3) 0.8046(5) -0.2559(4) 0.018(2) Uani 1 d . .
C52 C 0.0847(4) 0.8928(5) -0.2749(4) 0.029(2) Uani 1 d . .
H52A H 0.1067(4) 0.9399(5) -0.2426(4) 0.043 Uiso 1 calc R .
H52B H 0.0471(4) 0.8871(5) -0.2664(4) 0.043 Uiso 1 calc R .
H52C H 0.0795(4) 0.9077(5) -0.3279(4) 0.043 Uiso 1 calc R .
C53 C 0.1751(3) 0.8113(5) -0.2729(4) 0.021(2) Uani 1 d . .
H53A H 0.1984(3) 0.8583(5) -0.2418(4) 0.032 Uiso 1 calc R .
H53B H 0.1684(3) 0.8255(5) -0.3264(4) 0.032 Uiso 1 calc R .
H53C H 0.1954(3) 0.7545(5) -0.2614(4) 0.032 Uiso 1 calc R .
C54 C 0.0834(4) 0.7304(5) -0.3062(4) 0.029(2) Uani 1 d . .
H54A H 0.1045(4) 0.6744(5) -0.2938(4) 0.043 Uiso 1 calc R .
H54B H 0.0782(4) 0.7451(5) -0.3593(4) 0.043 Uiso 1 calc R .
H54C H 0.0458(4) 0.7243(5) -0.2978(4) 0.043 Uiso 1 calc R .
C55 C 0.0770(3) 0.6037(5) -0.0527(4) 0.018(2) Uani 1 d . .
C56 C 0.0471(4) 0.5462(5) -0.1206(4) 0.026(2) Uani 1 d . .
H56A H 0.0181(4) 0.5817(5) -0.1571(4) 0.038 Uiso 1 calc R .
H56B H 0.0285(4) 0.4958(5) -0.1040(4) 0.038 Uiso 1 calc R .
H56C H 0.0753(4) 0.5243(5) -0.1444(4) 0.038 Uiso 1 calc R .
C57 C 0.0309(4) 0.6332(5) -0.0158(5) 0.032(2) Uani 1 d . .
H57A H 0.0017(4) 0.6689(5) -0.0517(5) 0.048 Uiso 1 calc R .
H57B H 0.0489(4) 0.6688(5) 0.0293(5) 0.048 Uiso 1 calc R .
H57C H 0.0129(4) 0.5806(5) -0.0014(5) 0.048 Uiso 1 calc R .
C58 C 0.1220(4) 0.5485(5) 0.0038(5) 0.031(2) Uani 1 d . .
H58A H 0.1413(4) 0.5853(5) 0.0475(5) 0.046 Uiso 1 calc R .
H58B H 0.1503(4) 0.5268(5) -0.0200(5) 0.046 Uiso 1 calc R .
H58C H 0.1035(4) 0.4979(5) 0.0202(5) 0.046 Uiso 1 calc R .
Fe1 Fe 0.28803(7) 1.49530(10) -0.13978(9) 0.0524(5) Uani 1 d . .
C60 C 0.2204(6) 1.5785(10) -0.1489(8) 0.078(4) Uani 1 d . .
H60 H 0.2105(6) 1.6058(10) -0.1083(8) 0.094 Uiso 1 calc R .
C61 C 0.2573(6) 1.6130(8) -0.1859(9) 0.089(5) Uani 1 d . .
H61 H 0.2764(6) 1.6685(8) -0.1750(9) 0.107 Uiso 1 calc R .
C62 C 0.2621(6) 1.5532(10) -0.2422(8) 0.080(4) Uani 1 d . .
H62 H 0.2848(6) 1.5617(10) -0.2752(8) 0.096 Uiso 1 calc R .
C63 C 0.2267(6) 1.4774(9) -0.2411(7) 0.081(4) Uani 1 d . .
H63 H 0.2219(6) 1.4262(9) -0.2723(7) 0.097 Uiso 1 calc R .
C64 C 0.1998(5) 1.4949(9) -0.1824(8) 0.066(4) Uani 1 d . .
H64 H 0.1732(5) 1.4574(9) -0.1688(8) 0.079 Uiso 1 calc R .
C65 C 0.3422(5) 1.3900(7) -0.1197(7) 0.067(4) Uani 1 d . .
H65 H 0.3418(5) 1.3433(7) -0.1543(7) 0.080 Uiso 1 calc R .
C66 C 0.3126(5) 1.3907(9) -0.0662(7) 0.072(4) Uani 1 d . .
H66 H 0.2887(5) 1.3441(9) -0.0584(7) 0.086 Uiso 1 calc R .
C67 C 0.3232(5) 1.4704(9) -0.0256(7) 0.066(4) Uani 1 d . .
H67 H 0.3080(5) 1.4868(9) 0.0140(7) 0.080 Uiso 1 calc R .
C68 C 0.3610(5) 1.5228(8) -0.0542(6) 0.072(4) Uani 1 d . .
H68 H 0.3749(5) 1.5803(8) -0.0369(6) 0.086 Uiso 1 calc R .
C69 C 0.3745(4) 1.4742(8) -0.1134(6) 0.056(3) Uani 1 d . .
H69 H 0.3988(4) 1.4922(8) -0.1423(6) 0.068 Uiso 1 calc R .
N70 N 0.5544(6) 1.3064(7) 0.0830(7) 0.095(4) Uani 1 d . .
C71 C 0.5166(6) 1.3500(9) 0.0811(6) 0.066(4) Uani 1 d . .
C72 C 0.4689(5) 1.4050(8) 0.0780(7) 0.091(4) Uani 1 d . .
H72A H 0.4509(22) 1.3855(35) 0.1160(32) 0.136 Uiso 1 calc R .
H72B H 0.4410(16) 1.4009(42) 0.0277(17) 0.136 Uiso 1 calc R .
H72C H 0.4817(7) 1.4667(12) 0.0880(46) 0.136 Uiso 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
Se1 0.0143(5) 0.0148(5) 0.0167(5) -0.0014(4) 0.0062(4) -0.0008(4)
Se2 0.0138(5) 0.0143(5) 0.0142(5) -0.0002(4) 0.0051(4) 0.0021(4)
Mn1 0.0138(7) 0.0164(7) 0.0142(7) -0.0002(6) 0.0065(6) 0.0001(6)
O1 0.016(3) 0.015(3) 0.015(3) -0.001(2) 0.009(3) 0.001(2)
O2 0.006(3) 0.022(3) 0.015(3) -0.006(3) 0.001(3) 0.002(3)
O3 0.012(3) 0.016(3) 0.023(3) 0.004(2) 0.010(3) 0.006(2)
O4 0.022(3) 0.015(3) 0.012(3) 0.005(3) 0.006(3) -0.001(3)
C1 0.014(5) 0.022(5) 0.014(5) -0.012(4) 0.007(4) -0.009(4)
C2 0.010(5) 0.018(5) 0.016(5) 0.001(4) 0.001(4) 0.002(4)
C3 0.018(5) 0.018(5) 0.025(5) -0.004(4) 0.012(4) -0.002(4)
C4 0.020(5) 0.023(6) 0.021(5) -0.008(4) 0.012(4) -0.005(4)
C5 0.021(5) 0.029(6) 0.010(5) -0.007(4) 0.004(4) -0.013(4)
C6 0.009(5) 0.024(5) 0.021(5) 0.005(4) 0.005(4) -0.003(4)
C7 0.027(6) 0.030(6) 0.017(5) -0.003(4) 0.012(4) -0.002(5)
C8 0.045(7) 0.023(6) 0.034(6) -0.003(4) 0.015(5) -0.001(5)
C9 0.037(6) 0.019(5) 0.033(6) 0.003(4) 0.017(5) 0.004(4)
C10 0.019(5) 0.036(6) 0.028(5) 0.010(5) 0.005(4) 0.002(4)
C11 0.036(6) 0.034(6) 0.022(5) -0.011(5) 0.009(5) 0.005(5)
C12 0.041(7) 0.053(7) 0.052(7) -0.035(6) 0.021(6) 0.001(6)
C13 0.070(8) 0.054(7) 0.036(6) -0.014(5) 0.040(6) 0.006(6)
C14 0.031(6) 0.057(7) 0.040(6) -0.004(5) 0.030(5) 0.006(5)
C15 0.013(5) 0.017(5) 0.013(5) 0.002(4) 0.002(4) -0.003(4)
C16 0.009(5) 0.025(5) 0.013(5) 0.003(4) 0.006(4) -0.006(4)
C17 0.020(5) 0.014(5) 0.025(5) 0.004(4) 0.017(5) 0.005(4)
C18 0.013(5) 0.020(5) 0.018(5) 0.015(4) 0.002(4) -0.007(4)
C19 0.014(5) 0.030(6) 0.022(5) -0.004(4) 0.003(4) -0.007(4)
C20 0.017(5) 0.009(5) 0.029(5) 0.002(4) 0.012(4) -0.008(4)
C21 0.024(6) 0.033(6) 0.036(6) -0.017(5) -0.002(5) 0.002(5)
C22 0.025(6) 0.015(5) 0.071(8) -0.008(5) 0.008(6) 0.001(5)
C23 0.045(7) 0.053(7) 0.033(6) -0.008(5) 0.009(6) 0.016(5)
C24 0.067(9) 0.035(7) 0.074(8) -0.037(6) -0.001(7) 0.011(6)
C25 0.010(5) 0.020(5) 0.025(5) 0.011(4) 0.003(4) 0.001(4)
C26 0.007(5) 0.042(6) 0.056(7) 0.017(5) 0.005(5) 0.001(4)
C27 0.023(6) 0.048(7) 0.036(6) 0.009(5) -0.005(5) 0.009(5)
C28 0.020(6) 0.034(7) 0.076(8) -0.007(6) 0.004(6) 0.003(5)
C31 0.015(5) 0.017(5) 0.005(4) -0.001(4) -0.002(4) 0.002(4)
C32 0.006(4) 0.010(5) 0.014(5) -0.003(4) -0.001(4) 0.006(4)
C33 0.017(5) 0.010(5) 0.011(4) 0.002(4) 0.006(4) 0.001(4)
C34 0.014(5) 0.018(5) 0.007(4) -0.009(4) 0.002(4) -0.004(4)
C35 0.022(5) 0.012(5) 0.017(5) 0.006(4) 0.004(4) 0.012(4)
C36 0.022(5) 0.012(5) 0.016(5) 0.004(4) 0.005(4) -0.002(4)
C37 0.021(5) 0.017(5) 0.020(5) 0.000(4) 0.009(4) 0.006(4)
C38 0.028(6) 0.030(6) 0.037(6) 0.009(5) 0.010(5) 0.003(5)
C39 0.033(6) 0.026(6) 0.043(6) 0.014(5) 0.025(5) 0.002(5)
C40 0.029(6) 0.021(5) 0.026(5) 0.008(4) 0.015(5) 0.007(4)
C41 0.019(5) 0.015(5) 0.022(5) -0.005(4) 0.010(4) 0.005(4)
C42 0.039(6) 0.021(5) 0.045(6) 0.002(5) 0.031(5) 0.006(5)
C43 0.037(6) 0.037(6) 0.043(6) -0.013(5) 0.027(5) 0.001(5)
C44 0.019(5) 0.039(6) 0.024(5) 0.003(5) 0.006(4) 0.003(5)
C45 0.015(5) 0.010(5) 0.017(5) 0.000(4) 0.001(4) 0.007(4)
C46 0.009(5) 0.017(5) 0.007(5) 0.002(4) -0.003(4) 0.006(4)
C47 0.015(5) 0.015(5) 0.012(5) 0.006(4) 0.010(4) 0.007(4)
C48 0.014(5) 0.013(5) 0.015(5) 0.001(4) 0.003(4) -0.002(4)
C49 0.006(5) 0.016(5) 0.016(5) -0.003(4) -0.001(4) -0.001(4)
C50 0.005(5) 0.018(5) 0.018(5) 0.005(4) 0.006(4) 0.007(4)
C51 0.023(5) 0.016(5) 0.015(5) -0.002(4) 0.006(4) -0.012(4)
C52 0.030(6) 0.040(6) 0.014(5) 0.003(4) 0.002(4) -0.002(5)
C53 0.019(5) 0.032(6) 0.014(5) 0.001(4) 0.006(4) -0.002(4)
C54 0.029(6) 0.042(6) 0.014(5) 0.003(4) 0.004(4) -0.013(5)
C55 0.024(5) 0.018(5) 0.012(5) 0.000(4) 0.004(4) 0.006(4)
C56 0.037(6) 0.021(5) 0.021(5) -0.007(4) 0.013(5) -0.013(4)
C57 0.044(7) 0.025(6) 0.037(6) -0.009(4) 0.028(5) -0.019(5)
C58 0.047(7) 0.011(5) 0.030(6) 0.006(4) 0.006(5) -0.004(5)
Fe1 0.0444(10) 0.0547(11) 0.0561(11) 0.0051(8) 0.0119(9) 0.0055(8)
C60 0.046(9) 0.091(12) 0.113(12) 0.037(10) 0.044(9) 0.035(8)
C61 0.083(11) 0.038(9) 0.149(15) 0.011(9) 0.036(11) 0.028(8)
C62 0.078(11) 0.080(11) 0.081(10) 0.040(9) 0.022(9) 0.031(9)
C63 0.061(10) 0.087(11) 0.062(9) 0.019(8) -0.030(8) -0.008(8)
C64 0.021(7) 0.086(11) 0.084(10) 0.034(8) 0.003(7) 0.003(7)
C65 0.057(9) 0.031(7) 0.096(10) 0.001(7) -0.001(8) 0.017(6)
C66 0.058(9) 0.075(10) 0.080(10) 0.053(8) 0.014(8) 0.003(8)
C67 0.052(8) 0.090(11) 0.069(9) -0.005(8) 0.036(7) -0.011(8)
C68 0.070(9) 0.094(10) 0.039(7) -0.032(7) -0.004(7) -0.017(8)
C69 0.023(6) 0.084(9) 0.056(8) -0.005(7) 0.003(6) -0.002(6)
N70 0.109(11) 0.063(8) 0.107(10) -0.007(7) 0.024(9) 0.030(7)
C71 0.073(10) 0.062(9) 0.040(7) -0.008(7) -0.016(7) 0.012(8)
C72 0.075(10) 0.078(10) 0.115(12) 0.025(9) 0.021(9) 0.017(9)

_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
Se1 C2 1.935(7) . ?
Se1 C16 1.935(7) . ?
Se1 Mn1 2.4717(14) . ?
Se2 C46 1.921(7) . ?
Se2 C32 1.934(7) . ?
Se2 Mn1 2.4848(14) . ?
Mn1 O3 1.841(5) . ?
Mn1 O1 1.848(5) . ?
Mn1 O2 1.866(5) . ?
Mn1 O4 1.876(5) . ?
O1 C1 1.343(8) . ?
O2 C15 1.321(9) . ?
O3 C31 1.342(8) . ?
O4 C45 1.332(8) . ?
C1 C2 1.405(10) . ?
C1 C6 1.417(10) . ?
C2 C3 1.378(10) . ?
C3 C4 1.386(10) . ?
C4 C5 1.389(11) . ?
C4 C11 1.540(10) . ?
C5 C6 1.391(10) . ?
C6 C7 1.534(11) . ?
C7 C10 1.546(11) . ?
C7 C8 1.543(10) . ?
C7 C9 1.547(11) . ?
C11 C12 1.538(12) . ?
C11 C13 1.546(12) . ?
C11 C14 1.551(11) . ?
C15 C16 1.401(10) . ?
C15 C20 1.425(10) . ?
C16 C17 1.388(10) . ?
C17 C18 1.383(11) . ?
C18 C19 1.405(10) . ?
C18 C25 1.525(11) . ?
C19 C20 1.379(11) . ?
C20 C21 1.522(11) . ?
C21 C23 1.531(12) . ?
C21 C22 1.539(12) . ?
C21 C24 1.560(12) . ?
C25 C26 1.515(10) . ?
C25 C28 1.511(11) . ?
C25 C27 1.548(11) . ?
C31 C32 1.399(10) . ?
C31 C36 1.411(10) . ?
C32 C33 1.387(9) . ?
C33 C34 1.401(10) . ?
C34 C35 1.416(10) . ?
C34 C41 1.537(10) . ?
C35 C36 1.364(10) . ?
C36 C37 1.538(10) . ?
C37 C39 1.539(10) . ?
C37 C38 1.536(11) . ?
C37 C40 1.536(10) . ?
C41 C42 1.506(10) . ?
C41 C43 1.527(10) . ?
C41 C44 1.559(11) . ?
C45 C46 1.401(10) . ?
C45 C50 1.409(10) . ?
C46 C47 1.369(10) . ?
C47 C48 1.386(10) . ?
C48 C49 1.396(10) . ?
C48 C55 1.541(10) . ?
C49 C50 1.398(10) . ?
C50 C51 1.548(10) . ?
C51 C54 1.531(10) . ?
C51 C52 1.533(11) . ?
C51 C53 1.539(10) . ?
C55 C58 1.522(11) . ?
C55 C56 1.526(10) . ?
C55 C57 1.546(10) . ?
Fe1 C62 2.015(12) . ?
Fe1 C61 2.013(12) . ?
Fe1 C65 2.027(10) . ?
Fe1 C60 2.039(11) . ?
Fe1 C63 2.045(11) . ?
Fe1 C68 2.047(11) . ?
Fe1 C69 2.045(10) . ?
Fe1 C66 2.053(10) . ?
Fe1 C64 2.063(11) . ?
Fe1 C67 2.071(12) . ?
C60 C61 1.384(15) . ?
C60 C64 1.43(2) . ?
C61 C62 1.41(2) . ?
C62 C63 1.44(2) . ?
C63 C64 1.45(2) . ?
C65 C66 1.390(14) . ?
C65 C69 1.479(14) . ?
C66 C67 1.399(15) . ?
C67 C68 1.430(14) . ?
C68 C69 1.436(13) . ?
N70 C71 1.124(14) . ?
C71 C72 1.42(2) . ?

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
C2 Se1 C16 105.0(3) . . ?
C2 Se1 Mn1 89.5(2) . . ?
C16 Se1 Mn1 91.2(2) . . ?
C46 Se2 C32 104.4(3) . . ?
C46 Se2 Mn1 90.4(2) . . ?
C32 Se2 Mn1 89.9(2) . . ?
O3 Mn1 O1 93.2(2) . . ?
O3 Mn1 O2 92.0(2) . . ?
O1 Mn1 O2 93.9(2) . . ?
O3 Mn1 O4 94.0(2) . . ?
O1 Mn1 O4 91.5(2) . . ?
O2 Mn1 O4 171.7(2) . . ?
O3 Mn1 Se1 178.1(2) . . ?
O1 Mn1 Se1 86.4(2) . . ?
O2 Mn1 Se1 86.2(2) . . ?
O4 Mn1 Se1 87.9(2) . . ?
O3 Mn1 Se2 87.2(2) . . ?
O1 Mn1 Se2 177.0(2) . . ?
O2 Mn1 Se2 89.0(2) . . ?
O4 Mn1 Se2 85.55(15) . . ?
Se1 Mn1 Se2 93.36(5) . . ?
C1 O1 Mn1 122.0(5) . . ?
C15 O2 Mn1 124.7(5) . . ?
C31 O3 Mn1 124.9(5) . . ?
C45 O4 Mn1 124.3(4) . . ?
O1 C1 C2 120.9(7) . . ?
O1 C1 C6 121.0(7) . . ?
C2 C1 C6 118.1(7) . . ?
C3 C2 C1 123.8(7) . . ?
C3 C2 Se1 120.4(6) . . ?
C1 C2 Se1 115.4(6) . . ?
C2 C3 C4 118.2(7) . . ?
C5 C4 C3 118.7(7) . . ?
C5 C4 C11 119.0(7) . . ?
C3 C4 C11 122.2(7) . . ?
C6 C5 C4 124.4(7) . . ?
C5 C6 C1 116.7(7) . . ?
C5 C6 C7 123.1(7) . . ?
C1 C6 C7 120.1(7) . . ?
C6 C7 C10 109.2(7) . . ?
C6 C7 C8 111.4(6) . . ?
C10 C7 C8 107.5(7) . . ?
C6 C7 C9 111.7(7) . . ?
C10 C7 C9 109.5(7) . . ?
C8 C7 C9 107.4(7) . . ?
C12 C11 C4 108.6(7) . . ?
C12 C11 C13 108.2(7) . . ?
C4 C11 C13 111.7(7) . . ?
C12 C11 C14 110.1(7) . . ?
C4 C11 C14 110.2(7) . . ?
C13 C11 C14 108.1(7) . . ?
O2 C15 C16 123.2(7) . . ?
O2 C15 C20 120.3(7) . . ?
C16 C15 C20 116.5(7) . . ?
C17 C16 C15 124.5(7) . . ?
C17 C16 Se1 121.0(6) . . ?
C15 C16 Se1 114.4(6) . . ?
C18 C17 C16 119.6(7) . . ?
C17 C18 C19 115.7(7) . . ?
C17 C18 C25 123.0(7) . . ?
C19 C18 C25 121.2(7) . . ?
C20 C19 C18 126.3(8) . . ?
C19 C20 C15 117.2(7) . . ?
C19 C20 C21 122.8(7) . . ?
C15 C20 C21 119.9(7) . . ?
C20 C21 C23 111.0(7) . . ?
C20 C21 C22 109.8(7) . . ?
C23 C21 C22 110.0(7) . . ?
C20 C21 C24 111.3(7) . . ?
C23 C21 C24 107.3(8) . . ?
C22 C21 C24 107.4(8) . . ?
C26 C25 C28 109.1(7) . . ?
C26 C25 C18 109.1(6) . . ?
C28 C25 C18 112.8(7) . . ?
C26 C25 C27 109.1(7) . . ?
C28 C25 C27 107.4(7) . . ?
C18 C25 C27 109.3(7) . . ?
O3 C31 C32 121.7(7) . . ?
O3 C31 C36 120.0(7) . . ?
C32 C31 C36 118.3(7) . . ?
C33 C32 C31 123.1(7) . . ?
C33 C32 Se2 120.5(6) . . ?
C31 C32 Se2 116.3(5) . . ?
C32 C33 C34 119.0(7) . . ?
C33 C34 C35 116.8(7) . . ?
C33 C34 C41 122.4(7) . . ?
C35 C34 C41 120.8(7) . . ?
C36 C35 C34 124.8(7) . . ?
C35 C36 C31 117.8(7) . . ?
C35 C36 C37 122.9(7) . . ?
C31 C36 C37 119.2(7) . . ?
C39 C37 C38 106.9(7) . . ?
C39 C37 C40 107.2(7) . . ?
C38 C37 C40 111.1(6) . . ?
C39 C37 C36 111.3(6) . . ?
C38 C37 C36 111.7(7) . . ?
C40 C37 C36 108.7(6) . . ?
C42 C41 C43 110.3(7) . . ?
C42 C41 C34 113.4(6) . . ?
C43 C41 C34 108.8(6) . . ?
C42 C41 C44 106.9(7) . . ?
C43 C41 C44 108.4(7) . . ?
C34 C41 C44 108.9(6) . . ?
O4 C45 C46 121.2(7) . . ?
O4 C45 C50 119.7(7) . . ?
C46 C45 C50 119.1(7) . . ?
C47 C46 C45 121.7(7) . . ?
C47 C46 Se2 122.0(6) . . ?
C45 C46 Se2 116.2(6) . . ?
C46 C47 C48 121.6(7) . . ?
C47 C48 C49 115.9(7) . . ?
C47 C48 C55 120.9(7) . . ?
C49 C48 C55 123.2(7) . . ?
C48 C49 C50 125.1(7) . . ?
C49 C50 C45 116.5(7) . . ?
C49 C50 C51 121.5(7) . . ?
C45 C50 C51 122.0(7) . . ?
C54 C51 C52 110.0(7) . . ?
C54 C51 C53 106.6(6) . . ?
C52 C51 C53 109.9(6) . . ?
C54 C51 C50 110.8(6) . . ?
C52 C51 C50 108.6(6) . . ?
C53 C51 C50 110.9(6) . . ?
C58 C55 C56 109.3(7) . . ?
C58 C55 C48 110.0(7) . . ?
C56 C55 C48 112.7(6) . . ?
C58 C55 C57 108.8(6) . . ?
C56 C55 C57 107.2(7) . . ?
C48 C55 C57 108.7(6) . . ?
C62 Fe1 C61 41.0(5) . . ?
C62 Fe1 C65 121.2(6) . . ?
C61 Fe1 C65 155.1(6) . . ?
C62 Fe1 C60 68.6(5) . . ?
C61 Fe1 C60 39.9(4) . . ?
C65 Fe1 C60 164.6(6) . . ?
C62 Fe1 C63 41.4(5) . . ?
C61 Fe1 C63 69.3(5) . . ?
C65 Fe1 C63 109.0(5) . . ?
C60 Fe1 C63 69.5(6) . . ?
C62 Fe1 C68 127.0(6) . . ?
C61 Fe1 C68 106.3(6) . . ?
C65 Fe1 C68 69.2(5) . . ?
C60 Fe1 C68 116.0(6) . . ?
C63 Fe1 C68 166.4(6) . . ?
C62 Fe1 C69 107.9(5) . . ?
C61 Fe1 C69 117.8(5) . . ?
C65 Fe1 C69 42.6(4) . . ?
C60 Fe1 C69 150.2(6) . . ?
C63 Fe1 C69 128.5(6) . . ?
C68 Fe1 C69 41.1(4) . . ?
C62 Fe1 C66 155.1(6) . . ?
C61 Fe1 C66 162.9(7) . . ?
C65 Fe1 C66 39.8(4) . . ?
C60 Fe1 C66 126.6(6) . . ?
C63 Fe1 C66 120.0(6) . . ?
C68 Fe1 C66 67.9(5) . . ?
C69 Fe1 C66 69.2(5) . . ?
C62 Fe1 C64 68.8(5) . . ?
C61 Fe1 C64 67.9(5) . . ?
C65 Fe1 C64 128.2(5) . . ?
C60 Fe1 C64 40.7(4) . . ?
C63 Fe1 C64 41.4(4) . . ?
C68 Fe1 C64 150.2(6) . . ?
C69 Fe1 C64 167.8(6) . . ?
C66 Fe1 C64 108.6(5) . . ?
C62 Fe1 C67 164.3(6) . . ?
C61 Fe1 C67 125.7(6) . . ?
C65 Fe1 C67 67.7(5) . . ?
C60 Fe1 C67 106.1(5) . . ?
C63 Fe1 C67 152.3(6) . . ?
C68 Fe1 C67 40.6(4) . . ?
C69 Fe1 C67 69.0(4) . . ?
C66 Fe1 C67 39.7(4) . . ?
C64 Fe1 C67 117.5(5) . . ?
C61 C60 C64 108.2(12) . . ?
C61 C60 Fe1 69.0(7) . . ?
C64 C60 Fe1 70.5(7) . . ?
C60 C61 C62 109.7(13) . . ?
C60 C61 Fe1 71.0(7) . . ?
C62 C61 Fe1 69.6(7) . . ?
C61 C62 C63 108.3(12) . . ?
C61 C62 Fe1 69.5(7) . . ?
C63 C62 Fe1 70.4(7) . . ?
C62 C63 C64 105.9(12) . . ?
C62 C63 Fe1 68.2(7) . . ?
C64 C63 Fe1 70.0(7) . . ?
C60 C64 C63 107.9(11) . . ?
C60 C64 Fe1 68.7(6) . . ?
C63 C64 Fe1 68.6(6) . . ?
C66 C65 C69 108.3(11) . . ?
C66 C65 Fe1 71.1(7) . . ?
C69 C65 Fe1 69.4(6) . . ?
C65 C66 C67 109.7(11) . . ?
C65 C66 Fe1 69.1(6) . . ?
C67 C66 Fe1 70.8(7) . . ?
C66 C67 C68 108.1(10) . . ?
C66 C67 Fe1 69.5(7) . . ?
C68 C67 Fe1 68.8(6) . . ?
C67 C68 C69 108.8(10) . . ?
C67 C68 Fe1 70.6(7) . . ?
C69 C68 Fe1 69.4(6) . . ?
C68 C69 C65 105.1(10) . . ?
C68 C69 Fe1 69.5(6) . . ?
C65 C69 Fe1 68.1(6) . . ?
N70 C71 C72 179.5(15) . . ?

_refine_diff_density_max         0.532
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.106

#===END

data_3
_database_code_CSD               208394

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C56 H80 Mn O4 S2'
_chemical_formula_weight         936.26
_chemical_melting_point          ?
_chemical_compound_source        ?

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'
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           Orthorhombic
_symmetry_space_group_name_H-M   Pccn
_symmetry_Int_Tables_number      56

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   19.6760(12)
_cell_length_b                   15.4393(8)
_cell_length_c                   17.8833(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5432.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39935
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'opaque needle'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2020
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_type   'Gaussian, face-indexed'
_exptl_absorpt_correction_T_min  0.9313
_exptl_absorpt_correction_T_max  0.9862

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating Mo-anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '377 images at 1 deg in \w and 150 sec.'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39935
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4781
_reflns_number_observed          3281
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
Refinement on F^2^ for ALL reflections except for 36 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+7.4922P] 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    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4745
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_obs          0.0522
_refine_ls_wR_factor_all         0.1016
_refine_ls_wR_factor_obs         0.0866
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.088
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.2500 0.7500 0.04536(3) 0.0196(2) Uani 1 d S .
S1 S 0.33188(4) 0.79767(5) 0.13244(4) 0.0198(2) Uani 1 d . .
O1 O 0.31213(9) 0.78075(12) -0.02682(10) 0.0220(5) Uani 1 d . .
O2 O 0.21088(9) 0.86073(12) 0.05697(10) 0.0215(5) Uani 1 d . .
C1 C 0.37720(14) 0.7989(2) -0.0103(2) 0.0187(6) Uani 1 d . .
C2 C 0.42637(14) 0.8054(2) -0.0676(2) 0.0197(7) Uani 1 d . .
C3 C 0.49142(14) 0.8297(2) -0.0453(2) 0.0205(7) Uani 1 d . .
H3 H 0.52518(14) 0.8348(2) -0.0831(2) 0.025 Uiso 1 calc R .
C4 C 0.51091(14) 0.8472(2) 0.0287(2) 0.0208(7) Uani 1 d . .
C5 C 0.46220(14) 0.8358(2) 0.0837(2) 0.0210(7) Uani 1 d . .
H5 H 0.47354(14) 0.8440(2) 0.1348(2) 0.025 Uiso 1 calc R .
C6 C 0.39681(14) 0.8123(2) 0.06352(15) 0.0185(7) Uani 1 d . .
C7 C 0.40676(14) 0.7856(2) -0.1489(2) 0.0225(7) Uani 1 d . .
C8 C 0.4674(2) 0.7946(2) -0.2019(2) 0.0340(8) Uani 1 d . .
H8A H 0.4529(2) 0.7815(2) -0.2531(2) 0.051 Uiso 1 calc R .
H8B H 0.5032(2) 0.7541(2) -0.1869(2) 0.051 Uiso 1 calc R .
H8C H 0.4849(2) 0.8540(2) -0.1997(2) 0.051 Uiso 1 calc R .
C9 C 0.3509(2) 0.8481(2) -0.1759(2) 0.0275(8) Uani 1 d . .
H9A H 0.3114(2) 0.8437(2) -0.1428(2) 0.041 Uiso 1 calc R .
H9B H 0.3375(2) 0.8329(2) -0.2270(2) 0.041 Uiso 1 calc R .
H9C H 0.3683(2) 0.9076(2) -0.1750(2) 0.041 Uiso 1 calc R .
C10 C 0.3814(2) 0.6916(2) -0.1537(2) 0.0299(8) Uani 1 d . .
H10A H 0.3425(2) 0.6839(2) -0.1201(2) 0.045 Uiso 1 calc R .
H10B H 0.4180(2) 0.6521(2) -0.1388(2) 0.045 Uiso 1 calc R .
H10C H 0.3676(2) 0.6787(2) -0.2051(2) 0.045 Uiso 1 calc R .
C11 C 0.58408(14) 0.8761(2) 0.0464(2) 0.0243(7) Uani 1 d . .
C12 C 0.6326(2) 0.8005(2) 0.0313(2) 0.0349(8) Uani 1 d . .
H12A H 0.6197(2) 0.7510(2) 0.0624(2) 0.052 Uiso 1 calc R .
H12B H 0.6792(2) 0.8181(2) 0.0433(2) 0.052 Uiso 1 calc R .
H12C H 0.6299(2) 0.7842(2) -0.0216(2) 0.052 Uiso 1 calc R .
C13 C 0.5907(2) 0.9037(2) 0.1289(2) 0.0348(8) Uani 1 d . .
H13A H 0.5598(2) 0.9521(2) 0.1389(2) 0.052 Uiso 1 calc R .
H13B H 0.6376(2) 0.9219(2) 0.1388(2) 0.052 Uiso 1 calc R .
H13C H 0.5791(2) 0.8548(2) 0.1613(2) 0.052 Uiso 1 calc R .
C14 C 0.6043(2) 0.9536(2) -0.0024(2) 0.0326(8) Uani 1 d . .
H14A H 0.5733(2) 1.0020(2) 0.0073(2) 0.049 Uiso 1 calc R .
H14B H 0.6017(2) 0.9372(2) -0.0552(2) 0.049 Uiso 1 calc R .
H14C H 0.6509(2) 0.9711(2) 0.0097(2) 0.049 Uiso 1 calc R .
C15 C 0.23474(14) 0.9181(2) 0.10723(15) 0.0197(7) Uani 1 d . .
C16 C 0.29549(14) 0.9017(2) 0.1453(2) 0.0189(7) Uani 1 d . .
C17 C 0.32498(14) 0.9600(2) 0.19469(15) 0.0199(7) Uani 1 d . .
H17 H 0.36623(14) 0.9457(2) 0.21938(15) 0.024 Uiso 1 calc R .
C18 C 0.29423(14) 1.0387(2) 0.2077(2) 0.0203(7) Uani 1 d . .
C19 C 0.23135(14) 1.0534(2) 0.1719(2) 0.0224(7) Uani 1 d . .
H19 H 0.20871(14) 1.1064(2) 0.1823(2) 0.027 Uiso 1 calc R .
C20 C 0.20009(14) 0.9967(2) 0.1228(2) 0.0195(7) Uani 1 d . .
C21 C 0.1310(2) 1.0160(2) 0.0866(2) 0.0247(7) Uani 1 d . .
C22 C 0.1390(2) 1.0229(2) 0.0016(2) 0.0352(9) Uani 1 d . .
H22A H 0.1582(2) 0.9689(2) -0.0179(2) 0.053 Uiso 1 calc R .
H22B H 0.1694(2) 1.0712(2) -0.0104(2) 0.053 Uiso 1 calc R .
H22C H 0.0944(2) 1.0332(2) -0.0213(2) 0.053 Uiso 1 calc R .
C23 C 0.0800(2) 0.9435(2) 0.1061(2) 0.0346(8) Uani 1 d . .
H23A H 0.0752(2) 0.9395(2) 0.1606(2) 0.052 Uiso 1 calc R .
H23B H 0.0967(2) 0.8882(2) 0.0865(2) 0.052 Uiso 1 calc R .
H23C H 0.0358(2) 0.9567(2) 0.0838(2) 0.052 Uiso 1 calc R .
C24 C 0.1009(2) 1.1016(2) 0.1150(2) 0.0347(9) Uani 1 d . .
H24A H 0.0953(2) 1.0988(2) 0.1694(2) 0.052 Uiso 1 calc R .
H24B H 0.0566(2) 1.1113(2) 0.0914(2) 0.052 Uiso 1 calc R .
H24C H 0.1316(2) 1.1493(2) 0.1023(2) 0.052 Uiso 1 calc R .
C25 C 0.32551(15) 1.1069(2) 0.2595(2) 0.0235(7) Uani 1 d . .
C26 C 0.39075(15) 1.0750(2) 0.2966(2) 0.0279(7) Uani 1 d . .
H26A H 0.40893(15) 1.1206(2) 0.3291(2) 0.042 Uiso 1 calc R .
H26B H 0.42430(15) 1.0607(2) 0.2580(2) 0.042 Uiso 1 calc R .
H26C H 0.38090(15) 1.0233(2) 0.3265(2) 0.042 Uiso 1 calc R .
C27 C 0.3416(2) 1.1881(2) 0.2133(2) 0.0276(7) Uani 1 d . .
H27A H 0.3000(2) 1.2091(2) 0.1893(2) 0.041 Uiso 1 calc R .
H27B H 0.3754(2) 1.1738(2) 0.1750(2) 0.041 Uiso 1 calc R .
H27C H 0.3598(2) 1.2333(2) 0.2463(2) 0.041 Uiso 1 calc R .
C28 C 0.2746(2) 1.1302(2) 0.3217(2) 0.0291(8) Uani 1 d . .
H28A H 0.2322(2) 1.1509(2) 0.2992(2) 0.044 Uiso 1 calc R .
H28B H 0.2939(2) 1.1757(2) 0.3534(2) 0.044 Uiso 1 calc R .
H28C H 0.2653(2) 1.0787(2) 0.3521(2) 0.044 Uiso 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 0.0208(3) 0.0216(3) 0.0165(3) 0.000 0.000 -0.0045(3)
S1 0.0233(4) 0.0204(4) 0.0156(4) 0.0006(3) -0.0001(3) -0.0008(4)
O1 0.0221(11) 0.0284(12) 0.0156(11) 0.0008(8) -0.0020(8) -0.0079(9)
O2 0.0225(11) 0.0208(11) 0.0211(11) -0.0005(9) -0.0041(9) -0.0015(9)
C1 0.022(2) 0.015(2) 0.020(2) 0.0017(13) -0.0016(13) -0.0010(14)
C2 0.023(2) 0.016(2) 0.019(2) -0.0003(13) -0.0008(13) -0.0011(14)
C3 0.021(2) 0.019(2) 0.021(2) 0.0002(13) 0.0035(13) 0.0006(14)
C4 0.021(2) 0.016(2) 0.025(2) 0.0002(13) -0.0024(13) 0.0014(14)
C5 0.024(2) 0.017(2) 0.022(2) -0.0016(13) -0.0033(13) 0.0001(15)
C6 0.020(2) 0.017(2) 0.018(2) -0.0001(12) 0.0016(12) 0.0008(14)
C7 0.024(2) 0.027(2) 0.017(2) -0.0019(13) -0.0007(12) -0.0032(14)
C8 0.029(2) 0.051(2) 0.022(2) -0.005(2) 0.0012(14) -0.006(2)
C9 0.032(2) 0.033(2) 0.018(2) 0.0037(14) -0.0046(14) -0.006(2)
C10 0.040(2) 0.029(2) 0.021(2) -0.0057(14) -0.0037(14) -0.002(2)
C11 0.020(2) 0.025(2) 0.028(2) -0.0014(15) -0.0030(14) 0.0003(14)
C12 0.028(2) 0.033(2) 0.044(2) -0.002(2) -0.007(2) 0.004(2)
C13 0.024(2) 0.045(2) 0.036(2) -0.009(2) -0.007(2) -0.004(2)
C14 0.024(2) 0.029(2) 0.044(2) 0.001(2) -0.005(2) -0.005(2)
C15 0.025(2) 0.020(2) 0.015(2) 0.0028(12) 0.0018(12) -0.0063(14)
C16 0.022(2) 0.017(2) 0.018(2) 0.0007(13) 0.0024(13) -0.0003(13)
C17 0.020(2) 0.026(2) 0.014(2) 0.0015(13) 0.0009(12) -0.0007(14)
C18 0.020(2) 0.024(2) 0.017(2) 0.0002(13) 0.0028(13) -0.0038(14)
C19 0.026(2) 0.019(2) 0.022(2) 0.0005(13) 0.0055(13) 0.0000(14)
C20 0.023(2) 0.020(2) 0.015(2) 0.0015(12) 0.0023(12) -0.0011(14)
C21 0.025(2) 0.023(2) 0.026(2) -0.0001(14) -0.0050(14) 0.0030(15)
C22 0.039(2) 0.039(2) 0.028(2) 0.001(2) -0.010(2) 0.006(2)
C23 0.021(2) 0.040(2) 0.042(2) 0.000(2) -0.002(2) 0.000(2)
C24 0.028(2) 0.039(2) 0.037(2) -0.002(2) -0.012(2) 0.008(2)
C25 0.023(2) 0.026(2) 0.022(2) -0.0033(13) 0.0007(13) 0.0001(15)
C26 0.028(2) 0.028(2) 0.027(2) -0.0077(15) -0.0032(15) -0.003(2)
C27 0.025(2) 0.024(2) 0.034(2) -0.0041(14) 0.0008(14) -0.0034(15)
C28 0.032(2) 0.030(2) 0.026(2) -0.0072(14) 0.0001(14) -0.004(2)

_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 O1 1.840(2) 2_565 ?
Mn1 O1 1.840(2) . ?
Mn1 O2 1.886(2) . ?
Mn1 O2 1.886(2) 2_565 ?
Mn1 S1 2.3585(8) 2_565 ?
Mn1 S1 2.3586(8) . ?
S1 C16 1.774(3) . ?
S1 C6 1.789(3) . ?
O1 C1 1.343(3) . ?
O2 C15 1.346(3) . ?
C1 C6 1.391(4) . ?
C1 C2 1.413(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.535(4) . ?
C3 C4 1.406(4) . ?
C4 C5 1.384(4) . ?
C4 C11 1.540(4) . ?
C5 C6 1.385(4) . ?
C7 C8 1.531(4) . ?
C7 C10 1.537(4) . ?
C7 C9 1.540(4) . ?
C11 C12 1.531(4) . ?
C11 C14 1.533(4) . ?
C11 C13 1.541(4) . ?
C15 C16 1.399(4) . ?
C15 C20 1.419(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.376(4) . ?
C18 C19 1.412(4) . ?
C18 C25 1.533(4) . ?
C19 C20 1.384(4) . ?
C20 C21 1.535(4) . ?
C21 C22 1.532(4) . ?
C21 C24 1.534(4) . ?
C21 C23 1.543(4) . ?
C25 C26 1.526(4) . ?
C25 C27 1.534(4) . ?
C25 C28 1.539(4) . ?

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
O1 Mn1 O1 90.91(11) 2_565 . ?
O1 Mn1 O2 92.29(8) 2_565 . ?
O1 Mn1 O2 96.57(8) . . ?
O1 Mn1 O2 96.58(8) 2_565 2_565 ?
O1 Mn1 O2 92.29(8) . 2_565 ?
O2 Mn1 O2 167.36(12) . 2_565 ?
O1 Mn1 S1 85.92(6) 2_565 2_565 ?
O1 Mn1 S1 175.96(6) . 2_565 ?
O2 Mn1 S1 86.06(6) . 2_565 ?
O2 Mn1 S1 85.60(6) 2_565 2_565 ?
O1 Mn1 S1 175.96(6) 2_565 . ?
O1 Mn1 S1 85.92(6) . . ?
O2 Mn1 S1 85.60(6) . . ?
O2 Mn1 S1 86.06(6) 2_565 . ?
S1 Mn1 S1 97.35(4) 2_565 . ?
C16 S1 C6 105.29(13) . . ?
C16 S1 Mn1 95.32(10) . . ?
C6 S1 Mn1 94.14(9) . . ?
C1 O1 Mn1 122.2(2) . . ?
C15 O2 Mn1 121.8(2) . . ?
O1 C1 C6 120.3(2) . . ?
O1 C1 C2 120.5(2) . . ?
C6 C1 C2 119.2(3) . . ?
C3 C2 C1 116.2(3) . . ?
C3 C2 C7 123.7(3) . . ?
C1 C2 C7 120.0(2) . . ?
C2 C3 C4 124.9(3) . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 C11 122.6(3) . . ?
C3 C4 C11 120.3(3) . . ?
C4 C5 C6 119.5(3) . . ?
C5 C6 C1 123.0(3) . . ?
C5 C6 S1 121.1(2) . . ?
C1 C6 S1 115.9(2) . . ?
C8 C7 C2 111.9(2) . . ?
C8 C7 C10 107.7(2) . . ?
C2 C7 C10 108.8(2) . . ?
C8 C7 C9 107.8(2) . . ?
C2 C7 C9 110.6(2) . . ?
C10 C7 C9 110.0(2) . . ?
C12 C11 C14 109.4(3) . . ?
C12 C11 C4 109.0(2) . . ?
C14 C11 C4 110.6(2) . . ?
C12 C11 C13 109.1(3) . . ?
C14 C11 C13 107.8(3) . . ?
C4 C11 C13 110.9(2) . . ?
O2 C15 C16 120.3(3) . . ?
O2 C15 C20 121.7(2) . . ?
C16 C15 C20 118.0(3) . . ?
C17 C16 C15 123.3(3) . . ?
C17 C16 S1 120.1(2) . . ?
C15 C16 S1 116.4(2) . . ?
C18 C17 C16 119.8(3) . . ?
C17 C18 C19 116.8(3) . . ?
C17 C18 C25 122.2(3) . . ?
C19 C18 C25 121.0(3) . . ?
C20 C19 C18 125.1(3) . . ?
C19 C20 C15 116.9(3) . . ?
C19 C20 C21 122.5(3) . . ?
C15 C20 C21 120.6(2) . . ?
C22 C21 C24 107.9(3) . . ?
C22 C21 C20 109.9(2) . . ?
C24 C21 C20 111.7(2) . . ?
C22 C21 C23 110.0(3) . . ?
C24 C21 C23 107.4(3) . . ?
C20 C21 C23 109.8(2) . . ?
C26 C25 C18 112.2(2) . . ?
C26 C25 C27 108.9(2) . . ?
C18 C25 C27 108.6(2) . . ?
C26 C25 C28 108.0(2) . . ?
C18 C25 C28 109.6(2) . . ?
C27 C25 C28 109.4(2) . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.060

#===END