 
data_sl97 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C28 H28 Mn2 O16' 
_chemical_formula_weight          730.38 
 
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   0.0000 
 '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' 
 'Mn'  'Mn'   0.3368   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
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                    15.6884(7) 
_cell_length_b                    12.3732(4) 
_cell_length_c                    7.6713(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.640(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      1479.13(11) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.640 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              748 
_exptl_absorpt_coefficient_mu     0.933 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             24002 
_diffrn_reflns_av_R_equivalents   0.0775 
_diffrn_reflns_av_sigmaI/netI     0.0331 
_diffrn_reflns_limit_h_min        -19 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          2.10 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              2909 
_reflns_number_gt                 2387 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_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)+(0.0693P)²+0.1177P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.019(2) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          2909 
_refine_ls_number_parameters      251 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0547 
_refine_ls_R_factor_gt            0.0402 
_refine_ls_wR_factor_ref          0.1196 
_refine_ls_wR_factor_gt           0.1129 
_refine_ls_goodness_of_fit_ref    1.195 
_refine_ls_restrained_S_all       1.195 
_refine_ls_shift/su_max           0.001 
_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 0.58741(2) 0.10285(3) 0.00737(5) 0.02359(18) Uani 1 1 d . . . 
O1 O 0.57472(16) 0.09578(18) 0.2895(3) 0.0379(5) Uani 1 1 d . . . 
H11 H 0.581(2) 0.034(3) 0.342(5) 0.045 Uiso 1 1 d . . . 
H12 H 0.598(2) 0.137(3) 0.336(5) 0.045 Uiso 1 1 d . . . 
O2 O 0.59688(17) 0.0873(2) -0.2698(3) 0.0403(6) Uani 1 1 d . . . 
H21 H 0.606(2) 0.029(3) -0.312(5) 0.048 Uiso 1 1 d . . . 
H22 H 0.619(3) 0.121(3) -0.312(6) 0.048 Uiso 1 1 d . . . 
O11 O 0.48479(12) 0.22754(15) -0.0193(3) 0.0342(5) Uani 1 1 d . . . 
O12 O 0.42433(14) 0.06912(17) -0.0110(3) 0.0405(5) Uani 1 1 d . . . 
O13 O 0.40016(14) 0.40232(16) 0.0055(3) 0.0402(5) Uani 1 1 d . . . 
H13 H 0.438(2) 0.368(3) -0.005(5) 0.048 Uiso 1 1 d . . . 
C11 C 0.33839(16) 0.2246(2) 0.0334(3) 0.0247(5) Uani 1 1 d . . . 
C12 C 0.33282(17) 0.3376(2) 0.0374(3) 0.0297(6) Uani 1 1 d . . . 
C13 C 0.2572(2) 0.3875(3) 0.0765(4) 0.0420(8) Uani 1 1 d . . . 
H13 H 0.254(2) 0.457(3) 0.086(5) 0.050 Uiso 1 1 d . . . 
C14 C 0.1882(2) 0.3265(3) 0.1093(5) 0.0487(8) Uani 1 1 d . . . 
H14 H 0.139(3) 0.360(3) 0.136(5) 0.058 Uiso 1 1 d . . . 
C15 C 0.1924(2) 0.2137(3) 0.1050(5) 0.0502(9) Uani 1 1 d . . . 
H15 H 0.144(2) 0.162(3) 0.138(5) 0.060 Uiso 1 1 d . . . 
C16 C 0.26713(19) 0.1638(3) 0.0678(4) 0.0372(7) Uani 1 1 d . . . 
H16 H 0.267(2) 0.088(3) 0.058(5) 0.045 Uiso 1 1 d . . . 
C17 C 0.41876(16) 0.1701(2) -0.0016(3) 0.0251(5) Uani 1 1 d . . . 
O21 O 0.67447(13) 0.26006(17) 0.0444(3) 0.0385(5) Uani 1 1 d . . . 
O22 O 0.73068(14) 0.09850(17) 0.0811(3) 0.0440(6) Uani 1 1 d . . . 
O23 O 0.88619(18) 0.0706(2) 0.2225(4) 0.0625(7) Uani 1 1 d . . . 
H23 H 0.833(3) 0.044(4) 0.171(6) 0.075 Uiso 1 1 d . . . 
C21 C 0.82214(17) 0.2472(2) 0.1671(4) 0.0319(6) Uani 1 1 d . . . 
C22 C 0.89107(19) 0.1792(3) 0.2306(4) 0.0404(7) Uani 1 1 d . . . 
C23 C 0.9677(2) 0.2262(4) 0.3052(5) 0.0598(11) Uani 1 1 d . . . 
H23 H 1.006(3) 0.177(4) 0.330(6) 0.072 Uiso 1 1 d . . . 
C24 C 0.9760(2) 0.3368(4) 0.3159(6) 0.0672(13) Uani 1 1 d . . . 
H24 H 1.022(3) 0.370(4) 0.374(6) 0.081 Uiso 1 1 d . . . 
C25 C 0.9106(3) 0.4035(4) 0.2530(7) 0.0678(12) Uani 1 1 d . . . 
H25 H 0.913(3) 0.484(4) 0.257(6) 0.081 Uiso 1 1 d . . . 
C26 C 0.8330(2) 0.3592(3) 0.1795(5) 0.0493(8) Uani 1 1 d . . . 
H26 H 0.781(3) 0.415(3) 0.137(5) 0.059 Uiso 1 1 d . . . 
C27 C 0.73891(16) 0.2003(2) 0.0924(4) 0.0308(6) Uani 1 1 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 
Mn1 O12 2.136(2) 3_655 ? 
Mn1 O2 2.157(2) . ? 
Mn1 O1 2.198(2) . ? 
Mn1 O11 2.2221(19) . ? 
Mn1 O22 2.254(2) . ? 
Mn1 O21 2.375(2) . ? 
Mn1 O12 2.580(2) . ? 
Mn1 C27 2.678(3) . ? 
Mn1 C17 2.767(2) . ? 
Mn1 C17 3.379(3) 3_655 ? 
Mn1 Mn1 3.7339(7) 3_655 ? 
Mn1 O1 4.045(2) 3_655 ? 
Mn1 O1 4.082(2) 4_565 ? 
Mn1 C16 4.090(3) 3_655 ? 
Mn1 C21 4.148(3) . ? 
Mn1 O2 4.193(2) 4_566 ? 
Mn1 C11 4.214(2) . ? 
Mn1 C11 4.238(3) 3_655 ? 
Mn1 O11 4.2458(19) 3_655 ? 
Mn1 O21 4.299(2) 4_565 ? 
O1 Mn1 4.045(2) 3_655 ? 
O1 Mn1 4.082(2) 4_566 ? 
O1 H11 0.86(4) . ? 
O1 H12 0.70(4) . ? 
O2 Mn1 4.193(2) 4_565 ? 
O2 Mn1 4.393(2) 3_655 ? 
O2 H21 0.81(4) . ? 
O2 H22 0.66(4) . ? 
O11 C17 1.276(3) . ? 
O11 Mn1 4.2458(19) 3_655 ? 
O11 Mn1 4.640(2) 4_565 ? 
O11 Mn1 4.671(2) 4_566 ? 
O12 C17 1.255(3) . ? 
O12 Mn1 2.136(2) 3_655 ? 
O13 C12 1.370(3) . ? 
O13 Mn1 4.471(2) 2_655 ? 
O13 Mn1 4.565(2) 4_566 ? 
O13 Mn1 4.675(2) 2_654 ? 
O13 Mn1 5.083(2) 4_565 ? 
O13 H13 0.74(4) . ? 
C11 C16 1.398(4) . ? 
C11 C12 1.400(4) . ? 
C11 C17 1.482(3) . ? 
C11 Mn1 4.238(3) 3_655 ? 
C12 C13 1.400(4) . ? 
C12 Mn1 4.850(3) 2_655 ? 
C12 Mn1 5.115(3) 4_566 ? 
C13 C14 1.367(5) . ? 
C13 Mn1 4.629(4) 2_655 ? 
C13 H13 0.86(4) . ? 
C14 C15 1.398(6) . ? 
C14 H14 0.92(4) . ? 
C15 C16 1.383(5) . ? 
C15 H15 1.05(4) . ? 
C16 Mn1 4.090(3) 3_655 ? 
C16 H16 0.94(4) . ? 
C17 Mn1 3.379(3) 3_655 ? 
C17 Mn1 5.267(3) 4_566 ? 
O21 C27 1.272(3) . ? 
O21 Mn1 4.299(2) 4_566 ? 
O21 Mn1 4.518(2) 4_565 ? 
O22 C27 1.268(4) . ? 
O23 C22 1.347(4) . ? 
O23 H23 0.94(5) . ? 
C21 C26 1.398(5) . ? 
C21 C22 1.411(4) . ? 
C21 C27 1.482(4) . ? 
C21 Mn1 5.103(3) 4_566 ? 
C22 C23 1.397(5) . ? 
C23 C24 1.376(7) . ? 
C23 H23 0.86(5) . ? 
C24 C25 1.361(7) . ? 
C24 H24 0.90(5) . ? 
C25 C26 1.393(5) . ? 
C25 H25 0.99(5) . ? 
C26 Mn1 4.862(4) 4_566 ? 
C26 H26 1.09(4) . ? 
C27 Mn1 4.844(3) 4_566 ? 
 
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 
O12 Mn1 O2 86.56(9) 3_655 . ? 
O12 Mn1 O1 85.98(9) 3_655 . ? 
O2 Mn1 O1 172.51(9) . . ? 
O12 Mn1 O11 129.05(8) 3_655 . ? 
O2 Mn1 O11 95.89(9) . . ? 
O1 Mn1 O11 88.35(8) . . ? 
O12 Mn1 O22 93.32(8) 3_655 . ? 
O2 Mn1 O22 93.72(10) . . ? 
O1 Mn1 O22 87.32(9) . . ? 
O11 Mn1 O22 136.93(7) . . ? 
O12 Mn1 O21 149.72(8) 3_655 . ? 
O2 Mn1 O21 94.96(8) . . ? 
O1 Mn1 O21 91.79(8) . . ? 
O11 Mn1 O21 80.96(7) . . ? 
O22 Mn1 O21 56.40(7) . . ? 
O12 Mn1 O12 75.71(8) 3_655 . ? 
O2 Mn1 O12 96.47(9) . . ? 
O1 Mn1 O12 81.09(8) . . ? 
O11 Mn1 O12 53.41(7) . . ? 
O22 Mn1 O12 164.50(8) . . ? 
O21 Mn1 O12 133.79(7) . . ? 
O12 Mn1 C27 121.39(9) 3_655 . ? 
O2 Mn1 C27 96.89(9) . . ? 
O1 Mn1 C27 87.53(9) . . ? 
O11 Mn1 C27 108.84(8) . . ? 
O22 Mn1 C27 28.16(8) . . ? 
O21 Mn1 C27 28.36(8) . . ? 
O12 Mn1 C27 158.87(8) . . ? 
O12 Mn1 C17 102.49(8) 3_655 . ? 
O2 Mn1 C17 100.20(9) . . ? 
O1 Mn1 C17 80.86(8) . . ? 
O11 Mn1 C17 26.92(7) . . ? 
O22 Mn1 C17 159.45(8) . . ? 
O21 Mn1 C17 106.96(7) . . ? 
O12 Mn1 C17 26.87(7) . . ? 
C27 Mn1 C17 133.61(8) . . ? 
O12 Mn1 C17 3.78(7) 3_655 3_655 ? 
O2 Mn1 C17 84.45(8) . 3_655 ? 
O1 Mn1 C17 88.14(7) . 3_655 ? 
O11 Mn1 C17 132.33(7) . 3_655 ? 
O22 Mn1 C17 90.32(7) . 3_655 ? 
O21 Mn1 C17 146.67(6) . 3_655 ? 
O12 Mn1 C17 79.10(6) . 3_655 ? 
C27 Mn1 C17 118.47(7) . 3_655 ? 
C17 Mn1 C17 105.93(6) . 3_655 ? 
O12 Mn1 Mn1 42.04(6) 3_655 3_655 ? 
O2 Mn1 Mn1 92.50(7) . 3_655 ? 
O1 Mn1 Mn1 81.54(7) . 3_655 ? 
O11 Mn1 Mn1 87.05(5) . 3_655 ? 
O22 Mn1 Mn1 134.35(6) . 3_655 ? 
O21 Mn1 Mn1 166.46(5) . 3_655 ? 
O12 Mn1 Mn1 33.67(5) . 3_655 ? 
C27 Mn1 Mn1 160.48(6) . 3_655 ? 
C17 Mn1 Mn1 60.48(6) . 3_655 ? 
C17 Mn1 Mn1 45.45(4) 3_655 3_655 ? 
O12 Mn1 O1 49.64(7) 3_655 3_655 ? 
O2 Mn1 O1 60.09(7) . 3_655 ? 
O1 Mn1 O1 114.06(6) . 3_655 ? 
O11 Mn1 O1 88.18(6) . 3_655 ? 
O22 Mn1 O1 132.12(7) . 3_655 ? 
O21 Mn1 O1 151.71(6) . 3_655 ? 
O12 Mn1 O1 46.83(6) . 3_655 ? 
C27 Mn1 O1 153.33(7) . 3_655 ? 
C17 Mn1 O1 68.38(6) . 3_655 ? 
C17 Mn1 O1 50.95(5) 3_655 3_655 ? 
Mn1 Mn1 O1 32.52(3) 3_655 3_655 ? 
O12 Mn1 O1 156.22(7) 3_655 4_565 ? 
O2 Mn1 O1 71.54(7) . 4_565 ? 
O1 Mn1 O1 115.71(6) . 4_565 ? 
O11 Mn1 O1 47.74(6) . 4_565 ? 
O22 Mn1 O1 97.15(7) . 4_565 ? 
O21 Mn1 O1 45.64(6) . 4_565 ? 
O12 Mn1 O1 97.14(6) . 4_565 ? 
C27 Mn1 O1 71.83(7) . 4_565 ? 
C17 Mn1 O1 73.37(7) . 4_565 ? 
C17 Mn1 O1 155.20(5) 3_655 4_565 ? 
Mn1 Mn1 O1 127.55(4) 3_655 4_565 ? 
O1 Mn1 O1 109.08(2) 3_655 4_565 ? 
O12 Mn1 C16 41.30(7) 3_655 3_655 ? 
O2 Mn1 C16 71.70(8) . 3_655 ? 
O1 Mn1 C16 102.85(8) . 3_655 ? 
O11 Mn1 C16 163.16(7) . 3_655 ? 
O22 Mn1 C16 57.29(7) . 3_655 ? 
O21 Mn1 C16 110.79(6) . 3_655 ? 
O12 Mn1 C16 115.33(6) . 3_655 ? 
C27 Mn1 C16 84.47(7) . 3_655 ? 
C17 Mn1 C16 141.88(7) . 3_655 ? 
C17 Mn1 C16 37.58(6) 3_655 3_655 ? 
Mn1 Mn1 C16 82.29(4) 3_655 3_655 ? 
O1 Mn1 C16 75.83(5) 3_655 3_655 ? 
O1 Mn1 C16 132.90(6) 4_565 3_655 ? 
O12 Mn1 C21 120.00(7) 3_655 . ? 
O2 Mn1 C21 99.76(8) . . ? 
O1 Mn1 C21 84.53(8) . . ? 
O11 Mn1 C21 109.71(7) . . ? 
O22 Mn1 C21 27.23(6) . . ? 
O21 Mn1 C21 29.94(6) . . ? 
O12 Mn1 C21 157.91(6) . . ? 
C27 Mn1 C21 3.17(7) . . ? 
C17 Mn1 C21 133.74(7) . . ? 
C17 Mn1 C21 117.22(6) 3_655 . ? 
Mn1 Mn1 C21 157.87(4) 3_655 . ? 
O1 Mn1 C21 155.09(5) 3_655 . ? 
O1 Mn1 C21 74.17(5) 4_565 . ? 
C16 Mn1 C21 84.16(6) 3_655 . ? 
O12 Mn1 O2 154.74(7) 3_655 4_566 ? 
O2 Mn1 O2 118.69(6) . 4_566 ? 
O1 Mn1 O2 68.77(7) . 4_566 ? 
O11 Mn1 O2 52.70(6) . 4_566 ? 
O22 Mn1 O2 86.12(6) . 4_566 ? 
O21 Mn1 O2 37.78(6) . 4_566 ? 
O12 Mn1 O2 99.11(6) . 4_566 ? 
C27 Mn1 O2 60.02(7) . 4_566 ? 
C17 Mn1 O2 73.97(7) . 4_566 ? 
C17 Mn1 O2 156.75(5) 3_655 4_566 ? 
Mn1 Mn1 O2 128.82(4) 3_655 4_566 ? 
O1 Mn1 O2 140.85(5) 3_655 4_566 ? 
O1 Mn1 O2 47.89(5) 4_565 4_566 ? 
C16 Mn1 O2 143.22(6) 3_655 4_566 ? 
C21 Mn1 O2 59.84(5) . 4_566 ? 
O12 Mn1 C11 105.89(7) 3_655 . ? 
O2 Mn1 C11 104.39(8) . . ? 
O1 Mn1 C11 77.14(7) . . ? 
O11 Mn1 C11 24.52(6) . . ? 
O22 Mn1 C11 154.13(7) . . ? 
O21 Mn1 C11 103.00(6) . . ? 
O12 Mn1 C11 30.84(6) . . ? 
C27 Mn1 C11 128.98(7) . . ? 
C17 Mn1 C11 5.38(6) . . ? 
C17 Mn1 C11 109.44(5) 3_655 . ? 
Mn1 Mn1 C11 64.11(4) 3_655 . ? 
O1 Mn1 C11 73.61(5) 3_655 . ? 
O1 Mn1 C11 72.01(5) 4_565 . ? 
C16 Mn1 C11 146.17(5) 3_655 . ? 
C21 Mn1 C11 128.92(5) . . ? 
O2 Mn1 C11 69.09(5) 4_566 . ? 
O12 Mn1 C11 22.08(6) 3_655 3_655 ? 
O2 Mn1 C11 77.95(8) . 3_655 ? 
O1 Mn1 C11 95.26(7) . 3_655 ? 
O11 Mn1 C11 149.24(6) . 3_655 ? 
O22 Mn1 C11 73.81(6) . 3_655 ? 
O21 Mn1 C11 129.27(6) . 3_655 ? 
O12 Mn1 C11 96.92(6) . 3_655 ? 
C27 Mn1 C11 101.83(7) . 3_655 ? 
C17 Mn1 C11 123.77(6) . 3_655 ? 
C17 Mn1 C11 18.36(5) 3_655 3_655 ? 
Mn1 Mn1 C11 63.45(4) 3_655 3_655 ? 
O1 Mn1 C11 62.46(5) 3_655 3_655 ? 
O1 Mn1 C11 147.58(5) 4_565 3_655 ? 
C16 Mn1 C11 19.23(5) 3_655 3_655 ? 
C21 Mn1 C11 101.04(5) . 3_655 ? 
O2 Mn1 C11 155.13(5) 4_566 3_655 ? 
C11 Mn1 C11 127.56(3) . 3_655 ? 
O12 Mn1 O11 10.60(6) 3_655 3_655 ? 
O2 Mn1 O11 89.12(7) . 3_655 ? 
O1 Mn1 O11 83.43(7) . 3_655 ? 
O11 Mn1 O11 118.57(5) . 3_655 ? 
O22 Mn1 O11 103.44(6) . 3_655 ? 
O21 Mn1 O11 159.59(6) . 3_655 ? 
O12 Mn1 O11 65.17(5) . 3_655 ? 
C27 Mn1 O11 131.29(7) . 3_655 ? 
C17 Mn1 O11 91.91(6) . 3_655 ? 
C17 Mn1 O11 14.21(5) 3_655 3_655 ? 
Mn1 Mn1 O11 31.51(3) 3_655 3_655 ? 
O1 Mn1 O11 43.54(4) 3_655 3_655 ? 
O1 Mn1 O11 152.62(4) 4_565 3_655 ? 
C16 Mn1 O11 51.76(5) 3_655 3_655 ? 
C21 Mn1 O11 129.65(5) . 3_655 ? 
O2 Mn1 O11 150.27(4) 4_566 3_655 ? 
C11 Mn1 O11 95.29(4) . 3_655 ? 
C11 Mn1 O11 32.56(4) 3_655 3_655 ? 
O12 Mn1 O21 116.09(7) 3_655 4_565 ? 
O2 Mn1 O21 32.44(7) . 4_565 ? 
O1 Mn1 O21 154.54(7) . 4_565 ? 
O11 Mn1 O21 86.90(6) . 4_565 ? 
O22 Mn1 O21 79.27(7) . 4_565 ? 
O21 Mn1 O21 62.76(4) . 4_565 ? 
O12 Mn1 O21 115.25(6) . 4_565 ? 
C27 Mn1 O21 70.48(6) . 4_565 ? 
C17 Mn1 O21 104.78(6) . 4_565 ? 
C17 Mn1 O21 113.26(5) 3_655 4_565 ? 
Mn1 Mn1 O21 123.12(3) 3_655 4_565 ? 
O1 Mn1 O21 90.78(4) 3_655 4_565 ? 
O1 Mn1 O21 46.08(4) 4_565 4_565 ? 
C16 Mn1 O21 88.05(5) 3_655 4_565 ? 
C21 Mn1 O21 73.63(5) . 4_565 ? 
O2 Mn1 O21 88.65(4) 4_566 4_565 ? 
C11 Mn1 O21 106.44(4) . 4_565 ? 
C11 Mn1 O21 101.54(5) 3_655 4_565 ? 
O11 Mn1 O21 120.58(4) 3_655 4_565 ? 
Mn1 O1 Mn1 65.94(6) . 3_655 ? 
Mn1 O1 Mn1 111.17(8) . 4_566 ? 
Mn1 O1 Mn1 141.58(7) 3_655 4_566 ? 
Mn1 O1 H11 118(2) . . ? 
Mn1 O1 H11 76(2) 3_655 . ? 
Mn1 O1 H11 128(2) 4_566 . ? 
Mn1 O1 H12 112(3) . . ? 
Mn1 O1 H12 170(3) 3_655 . ? 
Mn1 O1 H12 29(3) 4_566 . ? 
H11 O1 H12 113(4) . . ? 
Mn1 O2 Mn1 108.50(8) . 4_565 ? 
Mn1 O2 Mn1 58.12(5) . 3_655 ? 
Mn1 O2 Mn1 133.04(7) 4_565 3_655 ? 
Mn1 O2 H21 121(3) . . ? 
Mn1 O2 H21 131(3) 4_565 . ? 
Mn1 O2 H21 82(3) 3_655 . ? 
Mn1 O2 H22 122(4) . . ? 
Mn1 O2 H22 38(4) 4_565 . ? 
Mn1 O2 H22 171(4) 3_655 . ? 
H21 O2 H22 105(4) . . ? 
C17 O11 Mn1 101.07(15) . . ? 
C17 O11 Mn1 40.53(13) . 3_655 ? 
Mn1 O11 Mn1 61.43(5) . 3_655 ? 
C17 O11 Mn1 134.00(16) . 4_565 ? 
Mn1 O11 Mn1 94.18(6) . 4_565 ? 
Mn1 O11 Mn1 124.75(5) 3_655 4_565 ? 
C17 O11 Mn1 111.13(15) . 4_566 ? 
Mn1 O11 Mn1 93.36(6) . 4_566 ? 
Mn1 O11 Mn1 118.69(5) 3_655 4_566 ? 
Mn1 O11 Mn1 110.95(4) 4_565 4_566 ? 
C17 O12 Mn1 169.77(19) . 3_655 ? 
C17 O12 Mn1 84.90(15) . . ? 
Mn1 O12 Mn1 104.29(8) 3_655 . ? 
C12 O13 Mn1 97.78(15) . 2_655 ? 
C12 O13 Mn1 105.99(16) . 4_566 ? 
Mn1 O13 Mn1 48.80(3) 2_655 4_566 ? 
C12 O13 Mn1 124.66(16) . 2_654 ? 
Mn1 O13 Mn1 114.01(4) 2_655 2_654 ? 
Mn1 O13 Mn1 129.19(5) 4_566 2_654 ? 
C12 O13 Mn1 91.88(14) . . ? 
Mn1 O13 Mn1 117.74(5) 2_655 . ? 
Mn1 O13 Mn1 69.36(3) 4_566 . ? 
Mn1 O13 Mn1 109.40(5) 2_654 . ? 
C12 O13 Mn1 130.64(16) . 4_565 ? 
Mn1 O13 Mn1 131.47(5) 2_655 4_565 ? 
Mn1 O13 Mn1 105.21(4) 4_566 4_565 ? 
Mn1 O13 Mn1 44.75(2) 2_654 4_565 ? 
Mn1 O13 Mn1 65.13(3) . 4_565 ? 
C12 O13 H13 109(3) . . ? 
Mn1 O13 H13 116(3) 2_655 . ? 
Mn1 O13 H13 68(3) 4_566 . ? 
Mn1 O13 H13 96(3) 2_654 . ? 
Mn1 O13 H13 18(3) . . ? 
Mn1 O13 H13 51(3) 4_565 . ? 
C16 C11 C12 118.7(2) . . ? 
C16 C11 C17 120.3(2) . . ? 
C12 C11 C17 121.0(2) . . ? 
C16 C11 Mn1 125.61(18) . . ? 
C12 C11 Mn1 114.73(16) . . ? 
C17 C11 Mn1 10.08(12) . . ? 
C16 C11 Mn1 74.41(17) . 3_655 ? 
C12 C11 Mn1 166.90(17) . 3_655 ? 
C17 C11 Mn1 45.93(13) . 3_655 ? 
Mn1 C11 Mn1 52.44(3) . 3_655 ? 
O13 C12 C11 121.9(2) . . ? 
O13 C12 C13 118.0(3) . . ? 
C11 C12 C13 120.1(3) . . ? 
O13 C12 Mn1 65.96(14) . 2_655 ? 
C11 C12 Mn1 132.79(17) . 2_655 ? 
C13 C12 Mn1 72.63(18) . 2_655 ? 
O13 C12 Mn1 72.11(13) . . ? 
C11 C12 Mn1 50.42(14) . . ? 
C13 C12 Mn1 166.9(2) . . ? 
Mn1 C12 Mn1 106.70(5) 2_655 . ? 
O13 C12 Mn1 59.08(14) . 4_566 ? 
C11 C12 Mn1 96.52(15) . 4_566 ? 
C13 C12 Mn1 113.40(19) . 4_566 ? 
Mn1 C12 Mn1 43.91(2) 2_655 4_566 ? 
Mn1 C12 Mn1 63.27(3) . 4_566 ? 
C14 C13 C12 120.2(3) . . ? 
C14 C13 Mn1 123.8(2) . 2_655 ? 
C12 C13 Mn1 90.59(19) . 2_655 ? 
C14 C13 H13 118(2) . . ? 
C12 C13 H13 121(3) . . ? 
Mn1 C13 H13 54(3) 2_655 . ? 
C13 C14 C15 120.5(3) . . ? 
C13 C14 H14 119(2) . . ? 
C15 C14 H14 120(2) . . ? 
C16 C15 C14 119.6(3) . . ? 
C16 C15 H15 115(2) . . ? 
C14 C15 H15 125(2) . . ? 
C15 C16 C11 120.9(3) . . ? 
C15 C16 Mn1 152.8(2) . 3_655 ? 
C11 C16 Mn1 86.36(17) . 3_655 ? 
C15 C16 Mn1 160.4(2) . . ? 
C11 C16 Mn1 41.65(15) . . ? 
Mn1 C16 Mn1 45.88(3) 3_655 . ? 
C15 C16 H16 118(2) . . ? 
C11 C16 H16 121(2) . . ? 
Mn1 C16 H16 35(2) 3_655 . ? 
Mn1 C16 H16 81(2) . . ? 
O12 C17 O11 119.0(2) . . ? 
O12 C17 C11 122.0(2) . . ? 
O11 C17 C11 119.0(2) . . ? 
O12 C17 Mn1 68.24(14) . . ? 
O11 C17 Mn1 52.01(12) . . ? 
C11 C17 Mn1 164.54(18) . . ? 
O12 C17 Mn1 6.45(12) . 3_655 ? 
O11 C17 Mn1 125.26(16) . 3_655 ? 
C11 C17 Mn1 115.71(16) . 3_655 ? 
Mn1 C17 Mn1 74.07(6) . 3_655 ? 
O12 C17 Mn1 122.76(16) . 4_566 ? 
O11 C17 Mn1 55.81(14) . 4_566 ? 
C11 C17 Mn1 89.31(14) . 4_566 ? 
Mn1 C17 Mn1 75.23(5) . 4_566 ? 
Mn1 C17 Mn1 123.64(6) 3_655 4_566 ? 
C27 O21 Mn1 89.16(17) . . ? 
C27 O21 Mn1 107.91(16) . 4_566 ? 
Mn1 O21 Mn1 100.87(6) . 4_566 ? 
C27 O21 Mn1 128.97(17) . 4_565 ? 
Mn1 O21 Mn1 95.14(6) . 4_565 ? 
Mn1 O21 Mn1 120.92(5) 4_566 4_565 ? 
C27 O22 Mn1 94.83(17) . . ? 
C22 O23 Mn1 88.92(17) . . ? 
C22 O23 H23 114(3) . . ? 
Mn1 O23 H23 26(3) . . ? 
C26 C21 C22 119.0(3) . . ? 
C26 C21 C27 120.6(3) . . ? 
C22 C21 C27 120.4(3) . . ? 
C26 C21 Mn1 123.0(2) . . ? 
C22 C21 Mn1 117.6(2) . . ? 
C27 C21 Mn1 5.74(13) . . ? 
C26 C21 Mn1 72.22(19) . 4_566 ? 
C22 C21 Mn1 127.56(19) . 4_566 ? 
C27 C21 Mn1 71.60(15) . 4_566 ? 
Mn1 C21 Mn1 68.85(4) . 4_566 ? 
O23 C22 C23 118.4(3) . . ? 
O23 C22 C21 122.8(3) . . ? 
C23 C22 C21 118.8(3) . . ? 
O23 C22 Mn1 75.34(17) . . ? 
C23 C22 Mn1 165.2(3) . . ? 
C21 C22 Mn1 47.77(16) . . ? 
C24 C23 C22 120.7(4) . . ? 
C24 C23 H23 129(3) . . ? 
C22 C23 H23 110(3) . . ? 
C25 C24 C23 121.2(4) . . ? 
C25 C24 H24 115(3) . . ? 
C23 C24 H24 123(3) . . ? 
C24 C25 C26 119.5(4) . . ? 
C24 C25 H25 125(3) . . ? 
C26 C25 H25 116(3) . . ? 
C25 C26 C21 120.8(4) . . ? 
C25 C26 Mn1 117.4(3) . 4_566 ? 
C21 C26 Mn1 91.89(19) . 4_566 ? 
C25 C26 Mn1 163.3(3) . . ? 
C21 C26 Mn1 43.59(17) . . ? 
Mn1 C26 Mn1 64.48(4) 4_566 . ? 
C25 C26 H26 118(2) . . ? 
C21 C26 H26 122(2) . . ? 
Mn1 C26 H26 59(2) 4_566 . ? 
Mn1 C26 H26 78(2) . . ? 
O22 C27 O21 119.1(3) . . ? 
O22 C27 C21 119.6(2) . . ? 
O21 C27 C21 121.3(3) . . ? 
O22 C27 Mn1 57.01(14) . . ? 
O21 C27 Mn1 62.48(15) . . ? 
C21 C27 Mn1 171.1(2) . . ? 
O22 C27 Mn1 119.39(17) . 4_566 ? 
O21 C27 Mn1 57.62(14) . 4_566 ? 
C21 C27 Mn1 91.52(16) . 4_566 ? 
Mn1 C27 Mn1 84.12(6) . 4_566 ? 
 
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.440 
_refine_diff_density_min   -0.441 
_refine_diff_density_rms    0.121 
