 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C50 H72 Br2 Fe2 Mn2 O6 P4'
_chemical_formula_weight          1274.36
 
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'
 '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'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br'  'Br'  -0.2901   2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 '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'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    C2/c
_symmetry_space_group_name_hall   '-C 2yc'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    19.220(7)
_cell_length_b                    9.315(3)
_cell_length_c                    29.605(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  99.710(9)
_cell_angle_gamma                 90.00
_cell_volume                      5224(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        unknown
_exptl_crystal_colour             unknown
_exptl_crystal_size_max           0.3
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.620
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2608
_exptl_absorpt_coefficient_mu     2.716
_exptl_absorpt_correction_type    none
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
 'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'
_diffrn_reflns_number             8281
_diffrn_reflns_av_R_equivalents   0.1188
_diffrn_reflns_av_sigmaI/netI     0.1888
_diffrn_reflns_limit_h_min        -21
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -35
_diffrn_reflns_limit_l_max        27
_diffrn_reflns_theta_min          3.09
_diffrn_reflns_theta_max          25.02
_reflns_number_total              3675
_reflns_number_gt                 2054
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material   SHELXL97

 
_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 > 2σ(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)+(0.1822P)²+0.0000P] 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          3675
_refine_ls_number_parameters      306
_refine_ls_number_restraints      156
_refine_ls_R_factor_all           0.1477
_refine_ls_R_factor_gt            0.1044
_refine_ls_wR_factor_ref          0.2982
_refine_ls_wR_factor_gt           0.2713
_refine_ls_goodness_of_fit_ref    0.948
_refine_ls_restrained_S_all       0.936
_refine_ls_shift/su_max           0.003
_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
Fe1 Fe 0.70966(10) 0.04290(19) 0.56303(6) 0.0212(5) Uani 1 1 d . . .
Mn1 Mn 0.73203(10) -0.3613(2) 0.64564(6) 0.0221(6) Uani 1 1 d . . .
P1 P 0.82125(18) -0.1807(4) 0.64060(12) 0.0270(9) Uani 1 1 d . . .
P2 P 0.62971(18) -0.2171(4) 0.61980(11) 0.0222(8) Uani 1 1 d . . .
Br1 Br 0.74271(18) -0.4070(3) 0.56704(10) 0.1111(11) Uani 1 1 d . . .
C6 C 0.8005(7) -0.0277(13) 0.6026(4) 0.021(3) Uani 1 1 d U . .
O2 O 0.6378(6) -0.6097(11) 0.6473(4) 0.056(3) Uani 1 1 d . . .
C7 C 0.7838(7) 0.1137(14) 0.6150(5) 0.025(3) Uani 1 1 d U . .
H7 H 0.7762 0.1420 0.6439 0.030 Uiso 1 1 calc R . .
O1 O 0.8350(6) -0.5857(12) 0.6810(4) 0.052(3) Uani 1 1 d . . .
C2 C 0.6156(7) 0.1300(15) 0.5357(4) 0.027(3) Uani 1 1 d U . .
H2 H 0.6074 0.2266 0.5288 0.032 Uiso 1 1 calc R . .
C4 C 0.6429(7) -0.1052(15) 0.5311(4) 0.026(3) Uani 1 1 d U . .
H4 H 0.6551 -0.1929 0.5197 0.031 Uiso 1 1 calc R . .
C5 C 0.6294(7) -0.0823(13) 0.5754(4) 0.020(3) Uani 1 1 d U . .
C8 C 0.7804(8) 0.2055(17) 0.5762(5) 0.039(4) Uani 1 1 d U . .
H8 H 0.7703 0.3032 0.5751 0.047 Uiso 1 1 calc R . .
C10 C 0.8069(7) -0.0229(16) 0.5558(5) 0.034(3) Uani 1 1 d U . .
H10 H 0.8170 -0.1007 0.5383 0.040 Uiso 1 1 calc R . .
C9 C 0.7954(8) 0.1209(17) 0.5398(5) 0.040(4) Uani 1 1 d U . .
H9 H 0.7975 0.1531 0.5103 0.048 Uiso 1 1 calc R . .
O3 O 0.7280(6) -0.3183(14) 0.7427(4) 0.055(3) Uani 1 1 d . . .
C12 C 0.8002(7) -0.4934(15) 0.6655(4) 0.027(3) Uani 1 1 d U . .
C3 C 0.6349(7) 0.0273(15) 0.5057(5) 0.029(3) Uani 1 1 d U . .
H3 H 0.6413 0.0416 0.4756 0.034 Uiso 1 1 calc R . .
C1 C 0.6104(7) 0.0648(14) 0.5778(4) 0.026(3) Uani 1 1 d U . .
H1 H 0.5969 0.1101 0.6030 0.032 Uiso 1 1 calc R . .
C13 C 0.7292(8) -0.3260(16) 0.7046(5) 0.035(4) Uani 1 1 d U . .
C11 C 0.6716(9) -0.5121(17) 0.6455(5) 0.042(4) Uani 1 1 d U . .
C20 C 0.5954(7) -0.1141(14) 0.6647(4) 0.027(3) Uani 1 1 d U . .
H20 H 0.5572 -0.0537 0.6489 0.032 Uiso 1 1 calc R . .
C21 C 0.6511(7) -0.0116(15) 0.6910(4) 0.030(3) Uani 1 1 d U . .
H21A H 0.6294 0.0470 0.7114 0.045 Uiso 1 1 calc R . .
H21B H 0.6698 0.0485 0.6696 0.045 Uiso 1 1 calc R . .
H21C H 0.6886 -0.0667 0.7083 0.045 Uiso 1 1 calc R . .
C23 C 0.5504(7) -0.3247(15) 0.5940(4) 0.028(3) Uani 1 1 d U . .
H23 H 0.5429 -0.3963 0.6169 0.033 Uiso 1 1 calc R . .
C22 C 0.5623(8) -0.2114(16) 0.6990(5) 0.033(3) Uani 1 1 d U . .
H22A H 0.5944 -0.2880 0.7096 0.050 Uiso 1 1 calc R . .
H22B H 0.5185 -0.2509 0.6837 0.050 Uiso 1 1 calc R . .
H22C H 0.5539 -0.1547 0.7246 0.050 Uiso 1 1 calc R . .
C25 C 0.5612(8) -0.4065(16) 0.5520(5) 0.040(4) Uani 1 1 d U . .
H25A H 0.5564 -0.3424 0.5262 0.060 Uiso 1 1 calc R . .
H25B H 0.5265 -0.4813 0.5460 0.060 Uiso 1 1 calc R . .
H25C H 0.6076 -0.4480 0.5569 0.060 Uiso 1 1 calc R . .
C26 C 0.8577(9) -0.0902(19) 0.6945(5) 0.045(4) Uani 1 1 d U . .
H26 H 0.8192 -0.0535 0.7092 0.053 Uiso 1 1 calc R . .
C27 C 0.9119(8) 0.0238(17) 0.6938(5) 0.044(4) Uani 1 1 d U . .
H27A H 0.9246 0.0643 0.7238 0.066 Uiso 1 1 calc R . .
H27B H 0.8931 0.0977 0.6726 0.066 Uiso 1 1 calc R . .
H27C H 0.9530 -0.0171 0.6843 0.066 Uiso 1 1 calc R . .
C24 C 0.4821(9) -0.2383(18) 0.5829(6) 0.048(4) Uani 1 1 d U . .
H24A H 0.4704 -0.1991 0.6107 0.072 Uiso 1 1 calc R . .
H24B H 0.4446 -0.2998 0.5688 0.072 Uiso 1 1 calc R . .
H24C H 0.4884 -0.1615 0.5623 0.072 Uiso 1 1 calc R . .
C29 C 0.8944(10) -0.258(2) 0.6116(8) 0.065(5) Uani 1 1 d U . .
H29 H 0.8699 -0.2644 0.5798 0.078 Uiso 1 1 calc R . .
C30 C 0.9509(8) -0.1645(18) 0.6061(6) 0.047(4) Uani 1 1 d U . .
H30A H 0.9858 -0.1661 0.6335 0.070 Uiso 1 1 calc R . .
H30B H 0.9333 -0.0685 0.6006 0.070 Uiso 1 1 calc R . .
H30C H 0.9718 -0.1960 0.5806 0.070 Uiso 1 1 calc R . .
C28 C 0.8982(12) -0.225(3) 0.7252(8) 0.088(7) Uani 1 1 d U . .
H28A H 0.8926 -0.2143 0.7566 0.132 Uiso 1 1 calc R . .
H28B H 0.9475 -0.2236 0.7232 0.132 Uiso 1 1 calc R . .
H28C H 0.8779 -0.3143 0.7135 0.132 Uiso 1 1 calc R . .
C31 C 0.9190(12) -0.403(2) 0.6193(8) 0.078(6) Uani 1 1 d U . .
H31A H 0.9470 -0.4103 0.6493 0.118 Uiso 1 1 calc R . .
H31B H 0.9470 -0.4289 0.5967 0.118 Uiso 1 1 calc R . .
H31C H 0.8792 -0.4664 0.6172 0.118 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Fe1 C4 2.009(13) . ?
Fe1 C10 2.012(14) . ?
Fe1 C5 2.015(13) . ?
Fe1 C7 2.023(14) . ?
Fe1 C9 2.025(14) . ?
Fe1 C2 2.023(14) . ?
Fe1 C1 2.038(13) . ?
Fe1 C3 2.035(14) . ?
Fe1 C8 2.029(15) . ?
Fe1 C6 2.039(13) . ?
Mn1 C13 1.787(15) . ?
Mn1 C12 1.821(15) . ?
Mn1 C11 1.822(17) . ?
Mn1 P2 2.398(4) . ?
Mn1 Br1 2.408(3) . ?
Mn1 P1 2.425(4) . ?
P1 C6 1.819(13) . ?
P1 C26 1.837(16) . ?
P1 C29 1.907(17) . ?
P2 C5 1.818(13) . ?
P2 C20 1.847(13) . ?
P2 C23 1.876(13) . ?
C6 C7 1.419(18) . ?
C6 C10 1.412(18) . ?
O2 C11 1.124(18) . ?
C7 C8 1.426(19) . ?
C7 H7 0.9300 . ?
O1 C12 1.138(17) . ?
C2 C1 1.406(17) . ?
C2 C3 1.396(19) . ?
C2 H2 0.9300 . ?
C4 C5 1.394(17) . ?
C4 C3 1.439(18) . ?
C4 H4 0.9300 . ?
C5 C1 1.423(18) . ?
C8 C9 1.40(2) . ?
C8 H8 0.9300 . ?
C10 C9 1.43(2) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
O3 C13 1.135(16) . ?
C3 H3 0.9300 . ?
C1 H1 0.9300 . ?
C20 C21 1.543(19) . ?
C20 C22 1.574(17) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 C25 1.502(19) . ?
C23 C24 1.53(2) . ?
C23 H23 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.49(2) . ?
C26 C28 1.66(3) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C29 C30 1.42(2) . ?
C29 C31 1.44(3) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
 
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
C4 Fe1 C10 105.8(6) . . ?
C4 Fe1 C5 40.5(5) . . ?
C10 Fe1 C5 126.6(6) . . ?
C4 Fe1 C7 153.4(5) . . ?
C10 Fe1 C7 68.5(6) . . ?
C5 Fe1 C7 120.9(5) . . ?
C4 Fe1 C9 125.3(6) . . ?
C10 Fe1 C9 41.3(6) . . ?
C5 Fe1 C9 163.9(6) . . ?
C7 Fe1 C9 68.4(6) . . ?
C4 Fe1 C2 68.3(6) . . ?
C10 Fe1 C2 149.7(5) . . ?
C5 Fe1 C2 69.2(5) . . ?
C7 Fe1 C2 129.9(6) . . ?
C9 Fe1 C2 116.4(6) . . ?
C4 Fe1 C1 67.8(5) . . ?
C10 Fe1 C1 166.7(6) . . ?
C5 Fe1 C1 41.1(5) . . ?
C7 Fe1 C1 111.6(5) . . ?
C9 Fe1 C1 151.9(6) . . ?
C2 Fe1 C1 40.5(5) . . ?
C4 Fe1 C3 41.7(5) . . ?
C10 Fe1 C3 115.3(5) . . ?
C5 Fe1 C3 69.8(5) . . ?
C7 Fe1 C3 164.8(5) . . ?
C9 Fe1 C3 104.1(6) . . ?
C2 Fe1 C3 40.2(5) . . ?
C1 Fe1 C3 68.3(5) . . ?
C4 Fe1 C8 163.2(6) . . ?
C10 Fe1 C8 69.1(6) . . ?
C5 Fe1 C8 155.0(6) . . ?
C7 Fe1 C8 41.2(5) . . ?
C9 Fe1 C8 40.5(6) . . ?
C2 Fe1 C8 107.6(6) . . ?
C1 Fe1 C8 120.4(6) . . ?
C3 Fe1 C8 124.7(6) . . ?
C4 Fe1 C6 117.8(5) . . ?
C10 Fe1 C6 40.8(5) . . ?
C5 Fe1 C6 108.4(5) . . ?
C7 Fe1 C6 40.9(5) . . ?
C9 Fe1 C6 69.1(5) . . ?
C2 Fe1 C6 168.5(5) . . ?
C1 Fe1 C6 130.6(5) . . ?
C3 Fe1 C6 150.6(5) . . ?
C8 Fe1 C6 69.5(6) . . ?
C13 Mn1 C12 87.0(6) . . ?
C13 Mn1 C11 91.1(7) . . ?
C12 Mn1 C11 84.5(7) . . ?
C13 Mn1 P2 92.9(5) . . ?
C12 Mn1 P2 171.2(4) . . ?
C11 Mn1 P2 86.7(5) . . ?
C13 Mn1 Br1 176.9(5) . . ?
C12 Mn1 Br1 91.0(4) . . ?
C11 Mn1 Br1 91.1(5) . . ?
P2 Mn1 Br1 89.41(13) . . ?
C13 Mn1 P1 94.1(5) . . ?
C12 Mn1 P1 90.6(4) . . ?
C11 Mn1 P1 172.7(5) . . ?
P2 Mn1 P1 98.18(14) . . ?
Br1 Mn1 P1 83.49(14) . . ?
C6 P1 C26 101.0(7) . . ?
C6 P1 C29 96.7(7) . . ?
C26 P1 C29 111.2(9) . . ?
C6 P1 Mn1 119.9(4) . . ?
C26 P1 Mn1 115.8(5) . . ?
C29 P1 Mn1 110.5(6) . . ?
C5 P2 C20 101.8(6) . . ?
C5 P2 C23 99.9(6) . . ?
C20 P2 C23 101.9(6) . . ?
C5 P2 Mn1 121.3(4) . . ?
C20 P2 Mn1 115.7(5) . . ?
C23 P2 Mn1 113.4(5) . . ?
C7 C6 C10 106.6(12) . . ?
C7 C6 P1 127.1(9) . . ?
C10 C6 P1 125.8(10) . . ?
C7 C6 Fe1 68.9(7) . . ?
C10 C6 Fe1 68.6(8) . . ?
P1 C6 Fe1 133.3(7) . . ?
C8 C7 C6 109.2(12) . . ?
C8 C7 Fe1 69.7(8) . . ?
C6 C7 Fe1 70.2(7) . . ?
C8 C7 H7 125.4 . . ?
C6 C7 H7 125.4 . . ?
Fe1 C7 H7 126.3 . . ?
C1 C2 C3 109.5(12) . . ?
C1 C2 Fe1 70.3(8) . . ?
C3 C2 Fe1 70.3(8) . . ?
C1 C2 H2 125.3 . . ?
C3 C2 H2 125.3 . . ?
Fe1 C2 H2 125.6 . . ?
C5 C4 C3 109.8(12) . . ?
C5 C4 Fe1 70.0(8) . . ?
C3 C4 Fe1 70.1(8) . . ?
C5 C4 H4 125.1 . . ?
C3 C4 H4 125.1 . . ?
Fe1 C4 H4 126.4 . . ?
C4 C5 C1 106.5(11) . . ?
C4 C5 P2 126.6(10) . . ?
C1 C5 P2 126.7(9) . . ?
C4 C5 Fe1 69.5(7) . . ?
C1 C5 Fe1 70.3(7) . . ?
P2 C5 Fe1 128.5(7) . . ?
C9 C8 C7 107.2(13) . . ?
C9 C8 Fe1 69.6(9) . . ?
C7 C8 Fe1 69.1(8) . . ?
C9 C8 H8 126.4 . . ?
C7 C8 H8 126.4 . . ?
Fe1 C8 H8 126.4 . . ?
C6 C10 C9 108.7(13) . . ?
C6 C10 Fe1 70.6(7) . . ?
C9 C10 Fe1 69.8(8) . . ?
C6 C10 H10 125.6 . . ?
C9 C10 H10 125.6 . . ?
Fe1 C10 H10 125.5 . . ?
C8 C9 C10 108.3(12) . . ?
C8 C9 Fe1 69.9(8) . . ?
C10 C9 Fe1 68.9(8) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.9 . . ?
O1 C12 Mn1 169.4(12) . . ?
C2 C3 C4 105.8(11) . . ?
C2 C3 Fe1 69.4(8) . . ?
C4 C3 Fe1 68.2(8) . . ?
C2 C3 H3 127.1 . . ?
C4 C3 H3 127.1 . . ?
Fe1 C3 H3 126.8 . . ?
C2 C1 C5 108.3(11) . . ?
C2 C1 Fe1 69.2(7) . . ?
C5 C1 Fe1 68.6(7) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 H1 125.9 . . ?
Fe1 C1 H1 128.0 . . ?
O3 C13 Mn1 173.0(14) . . ?
O2 C11 Mn1 175.3(15) . . ?
C21 C20 C22 110.6(11) . . ?
C21 C20 P2 112.6(9) . . ?
C22 C20 P2 113.4(9) . . ?
C21 C20 H20 106.6 . . ?
C22 C20 H20 106.6 . . ?
P2 C20 H20 106.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C23 C24 108.9(12) . . ?
C25 C23 P2 113.1(9) . . ?
C24 C23 P2 114.5(10) . . ?
C25 C23 H23 106.6 . . ?
C24 C23 H23 106.6 . . ?
P2 C23 H23 106.6 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 106.4(14) . . ?
C27 C26 P1 118.6(10) . . ?
C28 C26 P1 101.7(13) . . ?
C27 C26 H26 109.9 . . ?
C28 C26 H26 109.9 . . ?
P1 C26 H26 109.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C29 C31 110.8(17) . . ?
C30 C29 P1 117.3(13) . . ?
C31 C29 P1 121.9(15) . . ?
C30 C29 H29 100.6 . . ?
C31 C29 H29 100.6 . . ?
P1 C29 H29 100.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
 
_diffrn_measured_fraction_theta_max    0.798
_diffrn_reflns_theta_full              25.02
_diffrn_measured_fraction_theta_full   0.798
_refine_diff_density_max    1.603
_refine_diff_density_min   -2.507
_refine_diff_density_rms    0.246
