data_2008src0895r
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C34 H36 Mn3 N3 O19 S2'
_chemical_formula_weight          1019.60
 
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'
 'N'  'N'   0.0061   0.0033
 '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            Triclinic
_symmetry_space_group_name_H-M    P-1
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    12.183
_cell_length_b                    12.325
_cell_length_c                    16.518
_cell_angle_alpha                 96.11
_cell_angle_beta                  106.87
_cell_angle_gamma                 114.86
_cell_volume                      2077.8
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     81173
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        block
_exptl_crystal_colour             black
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.14
_exptl_crystal_size_min           0.06
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.630
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1040
_exptl_absorpt_coefficient_mu     1.079
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8131
_exptl_absorpt_correction_T_max   0.9381
_exptl_absorpt_process_details    'SADABS V2.10 (Sheldrick, G.M., 2003)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker-Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          none
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         negligible
_diffrn_reflns_number             48531
_diffrn_reflns_av_R_equivalents   0.0498
_diffrn_reflns_av_sigmaI/netI     0.0395
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          3.09
_diffrn_reflns_theta_max          27.50
_reflns_number_total              9473
_reflns_number_gt                 7810
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        'DENZO, COLLECT'
_computing_data_reduction         'DENZO, COLLECT'
_computing_structure_solution     'Sheldrick, G.M. (2008). Acta Cryst. A64, 112-1'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 2003)'
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0608P)²+2.8470P] where P=(Fo²+2Fc²)/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          9473
_refine_ls_number_parameters      601
_refine_ls_number_restraints      21
_refine_ls_R_factor_all           0.0568
_refine_ls_R_factor_gt            0.0426
_refine_ls_wR_factor_ref          0.1201
_refine_ls_wR_factor_gt           0.1118
_refine_ls_goodness_of_fit_ref    1.054
_refine_ls_restrained_S_all       1.055
_refine_ls_shift/su_max           0.072
_refine_ls_shift/su_mean          0.004
 
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
C1 C 0.4169(3) 0.9169(3) 0.31059(18) 0.0216(6) Uani 1 1 d . . .
C2 C 0.4787(3) 1.0465(3) 0.32232(19) 0.0262(6) Uani 1 1 d . . .
H2 H 0.5711 1.0916 0.3442 0.031 Uiso 1 1 calc R . .
C3 C 0.4073(3) 1.1090(3) 0.30265(19) 0.0306(7) Uani 1 1 d . . .
H3 H 0.4510 1.1963 0.3113 0.037 Uiso 1 1 calc R . .
C4 C 0.2719(4) 1.0450(3) 0.2703(2) 0.0329(7) Uani 1 1 d . . .
H4 H 0.2229 1.0879 0.2562 0.039 Uiso 1 1 calc R . .
C5 C 0.2091(3) 0.9176(3) 0.2588(2) 0.0284(6) Uani 1 1 d . . .
H5 H 0.1166 0.8740 0.2373 0.034 Uiso 1 1 calc R . .
C6 C 0.2790(3) 0.8520(3) 0.27830(18) 0.0211(6) Uani 1 1 d . . .
C7 C 0.2049(3) 0.7191(3) 0.26422(18) 0.0204(5) Uani 1 1 d . . .
H7 H 0.1126 0.6819 0.2379 0.024 Uiso 1 1 calc R . .
C8 C -0.0019(3) 0.2009(2) 0.31495(18) 0.0194(5) Uani 1 1 d . . .
C9 C -0.1392(3) 0.1360(3) 0.2844(2) 0.0255(6) Uani 1 1 d . . .
H9 H -0.1894 0.1636 0.2451 0.031 Uiso 1 1 calc R . .
C10 C -0.2008(3) 0.0322(3) 0.3115(2) 0.0304(7) Uani 1 1 d . . .
H10 H -0.2932 -0.0101 0.2910 0.036 Uiso 1 1 calc R . .
C11 C -0.1308(3) -0.0115(3) 0.3680(2) 0.0360(8) Uani 1 1 d . . .
H11 H -0.1748 -0.0825 0.3863 0.043 Uiso 1 1 calc R . .
C12 C 0.0029(3) 0.0489(3) 0.3972(2) 0.0315(7) Uani 1 1 d . . .
H12 H 0.0511 0.0181 0.4349 0.038 Uiso 1 1 calc R . .
C13 C 0.0693(3) 0.1560(2) 0.37184(18) 0.0198(5) Uani 1 1 d . . .
C14 C 0.2098(3) 0.2209(2) 0.41166(17) 0.0185(5) Uani 1 1 d . . .
H14 H 0.2517 0.1848 0.4489 0.022 Uiso 1 1 calc R . .
C15 C 0.7493(3) 0.4678(3) 0.42066(17) 0.0199(5) Uani 1 1 d . . .
C16 C 0.8037(3) 0.3877(3) 0.4302(2) 0.0260(6) Uani 1 1 d . . .
H16 H 0.7709 0.3218 0.4561 0.031 Uiso 1 1 calc R . .
C17 C 0.9051(3) 0.4040(3) 0.4021(2) 0.0331(7) Uani 1 1 d . . .
H17 H 0.9419 0.3497 0.4099 0.040 Uiso 1 1 calc R . .
C18 C 0.9534(3) 0.4979(3) 0.3631(2) 0.0363(8) Uani 1 1 d . . .
H18 H 1.0215 0.5069 0.3430 0.044 Uiso 1 1 calc R . .
C19 C 0.9023(3) 0.5782(3) 0.3535(2) 0.0341(7) Uani 1 1 d . . .
H19 H 0.9368 0.6437 0.3277 0.041 Uiso 1 1 calc R . .
C20 C 0.7991(3) 0.5649(3) 0.38155(19) 0.0246(6) Uani 1 1 d . . .
C21 C 0.7541(3) 0.6555(3) 0.3722(2) 0.0248(6) Uani 1 1 d . . .
H21 H 0.8028 0.7264 0.3555 0.030 Uiso 1 1 calc R . .
C22 C 0.3556(3) 0.3348(2) 0.21256(17) 0.0175(5) Uani 1 1 d . . .
C23 C 0.3605(3) 0.2740(3) 0.13352(18) 0.0208(6) Uani 1 1 d . . .
C24 C 0.2656(3) 0.2050(3) 0.05256(18) 0.0228(6) Uani 1 1 d . . .
C25 C 0.0700(3) 0.1361(4) -0.0648(2) 0.0433(9) Uani 1 1 d . . .
H25A H 0.0963 0.2067 -0.0914 0.052 Uiso 1 1 calc R . .
H25B H -0.0249 0.1001 -0.0785 0.052 Uiso 1 1 calc R . .
C26 C 0.0979(3) 0.0414(4) -0.1035(2) 0.0441(9) Uani 1 1 d . . .
H26A H 0.0709 -0.0292 -0.0771 0.053 Uiso 1 1 calc R . .
H26B H 0.0456 0.0100 -0.1673 0.053 Uiso 1 1 calc R . .
C27 C 0.3130(3) 0.1601(3) -0.00478(18) 0.0243(6) Uani 1 1 d . . .
C28 C 0.4436(3) 0.1949(3) 0.03130(18) 0.0246(6) Uani 1 1 d . . .
C29 C 0.5238(3) 0.1662(3) -0.0084(2) 0.0264(6) Uani 1 1 d . . .
C30 C 0.6574(3) 0.2125(3) 0.0280(2) 0.0299(7) Uani 1 1 d . . .
C31 C 0.8717(3) 0.3477(3) 0.1237(2) 0.0388(8) Uani 1 1 d . . .
H31A H 0.9229 0.3881 0.1870 0.047 Uiso 1 1 calc R . .
H31B H 0.8970 0.4114 0.0912 0.047 Uiso 1 1 calc R . .
C32 C 0.9023(3) 0.2473(4) 0.0951(2) 0.0400(8) Uani 1 1 d . . .
H32A H 0.9976 0.2825 0.1108 0.048 Uiso 1 1 calc R . .
H32B H 0.8745 0.1823 0.1261 0.048 Uiso 1 1 calc R . .
C33 C 0.7065(3) 0.1594(3) -0.0238(2) 0.0307(7) Uani 1 1 d . . .
C34 C 0.6117(3) 0.0750(3) -0.0985(2) 0.0332(7) Uani 1 1 d . . .
H34 H 0.6265 0.0306 -0.1412 0.040 Uiso 1 1 calc R . .
O1 O 0.49222(19) 0.86312(18) 0.32972(13) 0.0231(4) Uani 1 1 d . . .
O2 O 0.16832(17) 0.52412(17) 0.26512(13) 0.0193(4) Uani 1 1 d . . .
O3 O 0.05453(18) 0.30287(17) 0.29009(13) 0.0219(4) Uani 1 1 d . . .
O4 O 0.41305(17) 0.37511(16) 0.45145(11) 0.0152(4) Uani 1 1 d . . .
O5 O 0.65533(18) 0.45195(17) 0.45209(12) 0.0182(4) Uani 1 1 d . . .
O6 O 0.62745(18) 0.74501(17) 0.38271(13) 0.0201(4) Uani 1 1 d . . .
O7 O 0.39786(17) 0.54732(16) 0.36739(12) 0.0146(4) Uani 1 1 d . . .
O8 O 0.24982(18) 0.33603(18) 0.20764(12) 0.0214(4) Uani 1 1 d . . .
O9 O 0.45769(18) 0.37977(17) 0.28040(12) 0.0189(4) Uani 1 1 d . . .
O10 O 0.1384(2) 0.1803(2) 0.02897(13) 0.0294(5) Uani 1 1 d . . .
O11 O 0.2351(2) 0.0895(2) -0.09001(13) 0.0315(5) Uani 1 1 d . . .
O12 O 0.8364(2) 0.1927(2) 0.00117(15) 0.0386(6) Uani 1 1 d . . .
O13 O 0.7337(2) 0.2974(2) 0.10758(15) 0.0384(6) Uani 1 1 d . . .
O14 O 0.3311(4) 0.0018(4) 0.4869(2) 0.0799(12) Uani 1 1 d D . .
O15 O 0.2124(3) 0.4678(3) 0.0627(2) 0.0577(8) Uani 1 1 d D . .
O16 O 0.6732(3) 0.7125(3) 0.1820(2) 0.0570(8) Uani 1 1 d D . .
O17 O 0.6362(8) 0.5233(4) 0.0440(4) 0.060(2) Uani 0.50 1 d PD . .
O18 O 0.4396(2) 0.6336(2) 0.20826(15) 0.0354(5) Uani 1 1 d D . .
O19 O 0.9677(7) 0.4075(6) -0.0532(5) 0.0659(18) Uani 0.50 1 d PD . .
O20 O 0.4368(2) 0.76985(19) 0.47333(13) 0.0240(4) Uani 1 1 d D . .
S1 S 0.50886(7) 0.28297(7) 0.13887(4) 0.02269(15) Uani 1 1 d . . .
S2 S 0.46118(8) 0.05793(8) -0.10682(5) 0.03263(19) Uani 1 1 d . . .
N1 N 0.2555(2) 0.6483(2) 0.28496(14) 0.0172(4) Uani 1 1 d . . .
N2 N 0.2815(2) 0.3246(2) 0.39968(14) 0.0153(4) Uani 1 1 d . . .
N3 N 0.6511(2) 0.6455(2) 0.38523(14) 0.0170(4) Uani 1 1 d . . .
Mn1 Mn 0.52608(4) 0.49790(3) 0.40796(2) 0.01325(10) Uani 1 1 d . . .
Mn2 Mn 0.22833(4) 0.41804(3) 0.31757(2) 0.01413(10) Uani 1 1 d . . .
Mn3 Mn 0.44624(4) 0.70103(3) 0.34019(3) 0.01552(10) Uani 1 1 d . . .
H14A H 0.356(3) 0.030(3) 0.5420(13) 0.023 Uiso 1 1 d D . .
H14B H 0.332(4) -0.071(2) 0.489(2) 0.023 Uiso 1 1 d D . .
H15A H 0.199(3) 0.415(3) 0.0959(19) 0.023 Uiso 1 1 d D . .
H15B H 0.272(3) 0.466(3) 0.046(2) 0.023 Uiso 1 1 d D . .
H16A H 0.629(3) 0.653(2) 0.1290(15) 0.023 Uiso 1 1 d D . .
H16B H 0.697(3) 0.784(2) 0.165(2) 0.023 Uiso 1 1 d D . .
H17B H 0.714(3) 0.548(5) 0.077(4) 0.023 Uiso 0.50 1 d PD . .
H17C H 0.607(5) 0.571(4) 0.052(4) 0.023 Uiso 0.50 1 d PD . .
H18A H 0.373(2) 0.589(3) 0.1646(16) 0.023 Uiso 1 1 d D . .
H18B H 0.509(2) 0.657(3) 0.199(2) 0.023 Uiso 1 1 d D . .
H19A H 0.907(4) 0.337(3) -0.054(4) 0.023 Uiso 0.50 1 d PD . .
H19B H 1.036(4) 0.398(6) -0.041(5) 0.023 Uiso 0.50 1 d PD . .
H20A H 0.422(3) 0.716(2) 0.5021(19) 0.023 Uiso 1 1 d D . .
H20B H 0.510(2) 0.832(2) 0.499(2) 0.023 Uiso 1 1 d D . .
 
 
_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
C1 O1 1.330(3) . ?
C1 C2 1.412(4) . ?
C1 C6 1.416(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.391(5) . ?
C4 C5 1.389(4) . ?
C5 C6 1.400(4) . ?
C6 C7 1.450(4) . ?
C7 N1 1.286(4) . ?
C8 O3 1.330(3) . ?
C8 C13 1.408(4) . ?
C8 C9 1.412(4) . ?
C9 C10 1.381(4) . ?
C10 C11 1.385(5) . ?
C11 C12 1.374(5) . ?
C12 C13 1.411(4) . ?
C13 C14 1.444(4) . ?
C14 N2 1.285(3) . ?
C15 O5 1.341(3) . ?
C15 C16 1.399(4) . ?
C15 C20 1.414(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.380(5) . ?
C18 C19 1.374(5) . ?
C19 C20 1.414(4) . ?
C20 C21 1.441(4) . ?
C21 N3 1.292(4) . ?
C22 O9 1.260(3) . ?
C22 O8 1.274(3) . ?
C22 C23 1.464(4) . ?
C23 C24 1.372(4) . ?
C23 S1 1.740(3) . ?
C24 O10 1.369(3) . ?
C24 C27 1.417(4) . ?
C25 O10 1.443(4) . ?
C25 C26 1.479(5) . ?
C26 O11 1.456(4) . ?
C27 C28 1.376(4) . ?
C27 O11 1.382(3) . ?
C28 C29 1.458(4) . ?
C28 S1 1.735(3) . ?
C29 C30 1.383(4) . ?
C29 S2 1.722(3) . ?
C30 O13 1.367(4) . ?
C30 C33 1.423(4) . ?
C31 O13 1.452(4) . ?
C31 C32 1.503(5) . ?
C32 O12 1.451(4) . ?
C33 C34 1.353(5) . ?
C33 O12 1.371(4) . ?
C34 S2 1.717(3) . ?
O1 Mn3 1.8771(19) . ?
O2 N1 1.380(3) . ?
O2 Mn2 1.9162(19) . ?
O3 Mn2 1.8660(19) . ?
O4 N2 1.393(3) . ?
O4 Mn1 1.9380(18) . ?
O4 Mn1 2.3756(18) 2_666 ?
O5 Mn1 1.8717(18) . ?
O6 N3 1.375(3) . ?
O6 Mn3 1.9167(19) . ?
O7 Mn2 1.8571(17) . ?
O7 Mn3 1.8801(18) . ?
O7 Mn1 1.8815(18) . ?
O8 Mn2 2.1201(19) . ?
O9 Mn1 2.1357(18) . ?
O18 Mn3 2.214(2) . ?
O20 Mn3 2.324(2) . ?
N1 Mn3 2.007(2) . ?
N2 Mn2 2.009(2) . ?
N3 Mn1 1.979(2) . ?
Mn1 O4 2.3756(18) 2_666 ?
Mn1 Mn2 3.1462(5) . ?
Mn1 Mn3 3.2374(5) . ?
 
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 C1 C2 117.7(3) . . ?
O1 C1 C6 124.0(2) . . ?
C2 C1 C6 118.3(3) . . ?
C3 C2 C1 121.3(3) . . ?
C2 C3 C4 120.4(3) . . ?
C5 C4 C3 119.3(3) . . ?
C4 C5 C6 121.5(3) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 117.5(3) . . ?
C1 C6 C7 123.3(2) . . ?
N1 C7 C6 124.4(3) . . ?
O3 C8 C13 122.9(2) . . ?
O3 C8 C9 118.6(3) . . ?
C13 C8 C9 118.4(3) . . ?
C10 C9 C8 120.0(3) . . ?
C9 C10 C11 121.5(3) . . ?
C12 C11 C10 119.4(3) . . ?
C11 C12 C13 120.7(3) . . ?
C8 C13 C12 119.8(3) . . ?
C8 C13 C14 122.5(2) . . ?
C12 C13 C14 117.5(3) . . ?
N2 C14 C13 123.8(3) . . ?
O5 C15 C16 118.5(3) . . ?
O5 C15 C20 122.7(2) . . ?
C16 C15 C20 118.8(3) . . ?
C17 C16 C15 120.5(3) . . ?
C18 C17 C16 121.0(3) . . ?
C19 C18 C17 119.6(3) . . ?
C18 C19 C20 121.0(3) . . ?
C15 C20 C19 119.0(3) . . ?
C15 C20 C21 123.2(2) . . ?
C19 C20 C21 117.7(3) . . ?
N3 C21 C20 123.5(3) . . ?
O9 C22 O8 125.9(2) . . ?
O9 C22 C23 116.0(2) . . ?
O8 C22 C23 118.1(2) . . ?
C24 C23 C22 131.6(3) . . ?
C24 C23 S1 110.8(2) . . ?
C22 C23 S1 117.6(2) . . ?
O10 C24 C23 124.3(3) . . ?
O10 C24 C27 123.0(2) . . ?
C23 C24 C27 112.7(3) . . ?
O10 C25 C26 111.4(3) . . ?
O11 C26 C25 112.6(3) . . ?
C28 C27 O11 122.9(3) . . ?
C28 C27 C24 114.2(2) . . ?
O11 C27 C24 122.9(3) . . ?
C27 C28 C29 128.9(3) . . ?
C27 C28 S1 109.9(2) . . ?
C29 C28 S1 121.2(2) . . ?
C30 C29 C28 126.6(3) . . ?
C30 C29 S2 109.6(2) . . ?
C28 C29 S2 123.6(2) . . ?
O13 C30 C29 123.1(3) . . ?
O13 C30 C33 123.4(3) . . ?
C29 C30 C33 113.5(3) . . ?
O13 C31 C32 110.9(3) . . ?
O12 C32 C31 110.8(3) . . ?
C34 C33 O12 125.1(3) . . ?
C34 C33 C30 112.5(3) . . ?
O12 C33 C30 122.4(3) . . ?
C33 C34 S2 111.6(2) . . ?
C1 O1 Mn3 128.81(18) . . ?
N1 O2 Mn2 118.45(15) . . ?
C8 O3 Mn2 132.84(18) . . ?
N2 O4 Mn1 113.04(14) . . ?
N2 O4 Mn1 113.88(13) . 2_666 ?
Mn1 O4 Mn1 98.55(7) . 2_666 ?
C15 O5 Mn1 124.09(17) . . ?
N3 O6 Mn3 114.14(15) . . ?
Mn2 O7 Mn3 122.28(10) . . ?
Mn2 O7 Mn1 114.61(9) . . ?
Mn3 O7 Mn1 118.78(9) . . ?
C22 O8 Mn2 122.04(17) . . ?
C22 O9 Mn1 135.47(17) . . ?
C24 O10 C25 111.9(2) . . ?
C27 O11 C26 110.8(2) . . ?
C33 O12 C32 110.4(2) . . ?
C30 O13 C31 112.2(2) . . ?
C28 S1 C23 92.50(14) . . ?
C34 S2 C29 92.79(15) . . ?
C7 N1 O2 115.5(2) . . ?
C7 N1 Mn3 126.37(19) . . ?
O2 N1 Mn3 118.08(16) . . ?
C14 N2 O4 113.3(2) . . ?
C14 N2 Mn2 128.72(18) . . ?
O4 N2 Mn2 117.97(15) . . ?
C21 N3 O6 117.1(2) . . ?
C21 N3 Mn1 124.7(2) . . ?
O6 N3 Mn1 118.20(15) . . ?
O5 Mn1 O7 178.08(8) . . ?
O5 Mn1 O4 89.84(8) . . ?
O7 Mn1 O4 89.84(8) . . ?
O5 Mn1 N3 90.94(9) . . ?
O7 Mn1 N3 89.01(8) . . ?
O4 Mn1 N3 168.97(8) . . ?
O5 Mn1 O9 91.91(8) . . ?
O7 Mn1 O9 90.01(7) . . ?
O4 Mn1 O9 96.00(8) . . ?
N3 Mn1 O9 94.97(8) . . ?
O5 Mn1 O4 91.09(7) . 2_666 ?
O7 Mn1 O4 86.99(7) . 2_666 ?
O4 Mn1 O4 81.45(7) . 2_666 ?
N3 Mn1 O4 87.54(8) . 2_666 ?
O9 Mn1 O4 176.06(7) . 2_666 ?
O5 Mn1 Mn2 148.47(6) . . ?
O7 Mn1 Mn2 32.46(5) . . ?
O4 Mn1 Mn2 65.50(5) . . ?
N3 Mn1 Mn2 117.10(6) . . ?
O9 Mn1 Mn2 72.64(5) . . ?
O4 Mn1 Mn2 103.51(4) 2_666 . ?
O5 Mn1 Mn3 149.10(6) . . ?
O7 Mn1 Mn3 30.60(5) . . ?
O4 Mn1 Mn3 118.97(5) . . ?
N3 Mn1 Mn3 58.60(6) . . ?
O9 Mn1 Mn3 95.57(5) . . ?
O4 Mn1 Mn3 83.12(4) 2_666 . ?
Mn2 Mn1 Mn3 61.673(12) . . ?
O7 Mn2 O3 167.13(9) . . ?
O7 Mn2 O2 90.95(8) . . ?
O3 Mn2 O2 88.13(8) . . ?
O7 Mn2 N2 88.63(8) . . ?
O3 Mn2 N2 88.83(8) . . ?
O2 Mn2 N2 164.47(9) . . ?
O7 Mn2 O8 96.41(8) . . ?
O3 Mn2 O8 96.44(8) . . ?
O2 Mn2 O8 97.84(8) . . ?
N2 Mn2 O8 97.63(8) . . ?
O7 Mn2 Mn1 32.94(5) . . ?
O3 Mn2 Mn1 149.26(6) . . ?
O2 Mn2 Mn1 122.49(6) . . ?
N2 Mn2 Mn1 61.01(6) . . ?
O8 Mn2 Mn1 82.89(5) . . ?
O1 Mn3 O7 170.89(9) . . ?
O1 Mn3 O6 88.84(8) . . ?
O7 Mn3 O6 92.73(8) . . ?
O1 Mn3 N1 91.87(9) . . ?
O7 Mn3 N1 87.38(8) . . ?
O6 Mn3 N1 174.81(9) . . ?
O1 Mn3 O18 93.67(9) . . ?
O7 Mn3 O18 95.38(9) . . ?
O6 Mn3 O18 86.90(9) . . ?
N1 Mn3 O18 87.92(9) . . ?
O1 Mn3 O20 85.65(8) . . ?
O7 Mn3 O20 85.25(8) . . ?
O6 Mn3 O20 97.56(8) . . ?
N1 Mn3 O20 87.62(8) . . ?
O18 Mn3 O20 175.47(9) . . ?
O1 Mn3 Mn1 150.62(6) . . ?
O7 Mn3 Mn1 30.62(5) . . ?
O6 Mn3 Mn1 62.28(6) . . ?
N1 Mn3 Mn1 117.39(6) . . ?
O18 Mn3 Mn1 90.20(7) . . ?
O20 Mn3 Mn1 92.59(5) . . ?
 
_diffrn_measured_fraction_theta_max    0.994
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.994
_refine_diff_density_max    1.435
_refine_diff_density_min   -0.771
_refine_diff_density_rms    0.100
 
