# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Javier Ruiz'
_publ_contact_author_address     
;
Oviedo
SPAIN
;

_publ_contact_author_email       JRUIZ@FQ.UNIOVI.ES

_publ_section_title              
;
New approach to sulfonated diphosphines: synthesis and
amphoteric behaviour of the zwitterionic complex
[Mn+(CO)4{(PPh2)2C(H)SO3-}]
;
loop_
_publ_author_name
'Javier Ruiz'
'Mario Ceroni'
'Santiago Garcia-Granda'
'Marta Gonzalo'
'F.van der Maelen'
;
M.Vivanco
;

data_3
_database_code_depnum_ccdc_archive 'CCDC 274156'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H21 Mn O7 P2 S'
_chemical_formula_weight         630.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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'

_cell_length_a                   10.714(4)
_cell_length_b                   14.256(2)
_cell_length_c                   18.824(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2875.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    638
_cell_measurement_theta_min      1.767
_cell_measurement_theta_max      63.691

_exptl_crystal_description       prysmatic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.066
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    5.854
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7966
_exptl_absorpt_correction_T_max  0.9988

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11310
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_av_sigmaI/netI    0.1545
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.89
_diffrn_reflns_theta_max         63.69
_reflns_number_total             2227
_reflns_number_gt                1478
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius, 1997)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'DIRDIF92 (Beurskens et al, 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'GX (Hall and du Boulay, 1995)'
_computing_publication_material  ?

_refine_special_details          
;
The structure was refined as a racemic twin, giving a value of
0.1048 for the k parameter.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      
'calc w=1/[\s^2^(Fo^2^)+(0.1135P)^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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(2)
_refine_ls_number_reflns         2227
_refine_ls_number_parameters     361
_refine_ls_number_restraints     202
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1779
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.8396(3) 0.84097(18) 0.79821(10) 0.0339(9) Uani 1 d . . .
C1 C 0.8204(17) 0.8240(11) 0.8901(7) 0.053(6) Uani 1 d . . .
O1 O 0.7951(13) 0.8107(9) 0.9513(6) 0.095(6) Uani 1 d . . .
C2 C 0.9383(18) 0.9502(13) 0.8168(7) 0.041(5) Uiso 1 d . . .
O2 O 0.9992(10) 1.0123(9) 0.8258(6) 0.065(4) Uani 1 d . . .
C3 C 0.7450(19) 0.7415(18) 0.7801(9) 0.065(8) Uani 1 d . . .
O3 O 0.6931(14) 0.6730(10) 0.7657(6) 0.075(5) Uani 1 d . . .
C4 C 0.982(2) 0.7590(15) 0.7894(9) 0.050(5) Uiso 1 d . . .
O4 O 1.0606(14) 0.7141(10) 0.7888(8) 0.104(6) Uani 1 d . . .
S1 S 0.5694(5) 0.9780(4) 0.62294(19) 0.0482(15) Uani 1 d U . .
C5 C 0.6923(14) 0.9581(12) 0.6870(6) 0.037(5) Uani 1 d U . .
H5 H 0.7335 1.0195 0.6862 0.02(4) Uiso 1 calc R . .
O5 O 0.6274(12) 0.9694(8) 0.5537(5) 0.075(4) Uani 1 d U . .
O6 O 0.4785(12) 0.9040(11) 0.6372(6) 0.079(4) Uani 1 d U . .
O7 O 0.5186(14) 1.0680(10) 0.6378(6) 0.100(5) Uani 1 d U . .
P1 P 0.8292(5) 0.8802(3) 0.67805(16) 0.0316(13) Uani 1 d U . .
C6 C 0.9542(16) 0.9489(11) 0.6385(7) 0.037(4) Uani 1 d U . .
C7 C 1.0767(19) 0.9415(13) 0.6630(9) 0.055(5) Uani 1 d U . .
H7 H 1.0964 0.9005 0.6998 0.02(4) Uiso 1 calc R . .
C8 C 1.169(2) 0.9965(13) 0.6318(9) 0.063(5) Uani 1 d U . .
H8 H 1.2516 0.9935 0.6468 0.08(2) Uiso 1 calc R . .
C9 C 1.132(2) 1.0563(15) 0.5771(10) 0.066(6) Uani 1 d U . .
H9 H 1.1945 1.0923 0.5563 0.07(6) Uiso 1 calc R . .
C10 C 1.017(2) 1.0674(15) 0.5512(10) 0.073(7) Uani 1 d U . .
H10 H 0.9997 1.1100 0.5151 0.08(2) Uiso 1 calc R . .
C11 C 0.925(2) 1.0124(12) 0.5810(8) 0.060(5) Uani 1 d U . .
H11 H 0.8434 1.0162 0.5641 0.07(6) Uiso 1 calc R . .
C12 C 0.8048(15) 0.7831(11) 0.6182(6) 0.028(4) Uani 1 d U . .
C13 C 0.6895(18) 0.7442(12) 0.6078(7) 0.048(5) Uani 1 d U . .
H13 H 0.6188 0.7723 0.6271 0.08(2) Uiso 1 calc R . .
C14 C 0.679(2) 0.6609(12) 0.5672(8) 0.062(5) Uani 1 d U . .
H14 H 0.6018 0.6330 0.5589 0.08(2) Uiso 1 calc R . .
C15 C 0.791(2) 0.6218(14) 0.5399(8) 0.061(6) Uani 1 d U . .
H15 H 0.7847 0.5670 0.5134 0.06(5) Uiso 1 calc R . .
C16 C 0.906(2) 0.6589(13) 0.5498(9) 0.067(6) Uani 1 d U . .
H16 H 0.9771 0.6317 0.5302 0.08(7) Uiso 1 calc R . .
C17 C 0.9122(18) 0.7379(12) 0.5899(7) 0.051(5) Uani 1 d U . .
H17 H 0.9902 0.7636 0.5993 0.08(2) Uiso 1 calc R . .
P2 P 0.6719(5) 0.9418(3) 0.78509(16) 0.0311(13) Uani 1 d U . .
C18 C 0.6856(14) 1.0614(10) 0.8241(6) 0.023(4) Uiso 1 d . . .
C19 C 0.6638(16) 1.1388(9) 0.7850(6) 0.030(4) Uani 1 d U . .
H19 H 0.6485 1.1334 0.7365 0.03(4) Uiso 1 calc R . .
C20 C 0.6641(18) 1.2272(12) 0.8170(7) 0.049(5) Uani 1 d U . .
H20 H 0.6384 1.2800 0.7920 0.07(6) Uiso 1 calc R . .
C21 C 0.7034(15) 1.2344(13) 0.8869(7) 0.054(5) Uani 1 d U . .
H21 H 0.7130 1.2926 0.9085 0.08(2) Uiso 1 calc R . .
C22 C 0.7278(17) 1.1530(14) 0.9232(8) 0.051(5) Uani 1 d U . .
H22 H 0.7518 1.1565 0.9707 0.08(2) Uiso 1 calc R . .
C23 C 0.7181(15) 1.0679(13) 0.8921(7) 0.047(5) Uani 1 d U . .
H23 H 0.7341 1.0139 0.9183 0.04(5) Uiso 1 calc R . .
C24 C 0.5114(16) 0.9082(13) 0.8094(6) 0.032(4) Uani 1 d U . .
C25 C 0.4874(18) 0.8279(14) 0.8487(6) 0.045(5) Uani 1 d U . .
H25 H 0.5535 0.7869 0.8565 0.04(5) Uiso 1 calc R . .
C26 C 0.3754(18) 0.8048(14) 0.8763(8) 0.056(6) Uani 1 d U . .
H26 H 0.3637 0.7498 0.9020 0.09(7) Uiso 1 calc R . .
C27 C 0.277(2) 0.8682(14) 0.8643(9) 0.064(6) Uani 1 d U . .
H27 H 0.1994 0.8572 0.8843 0.05(5) Uiso 1 calc R . .
C28 C 0.2969(18) 0.9479(14) 0.8224(9) 0.056(5) Uani 1 d U . .
H28 H 0.2310 0.9879 0.8117 0.08(2) Uiso 1 calc R . .
C29 C 0.4167(17) 0.9665(13) 0.7971(8) 0.051(5) Uani 1 d U . .
H29 H 0.4308 1.0209 0.7709 0.08(2) 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 0.033(2) 0.037(2) 0.0324(12) -0.0077(12) -0.0061(13) 0.0052(17)
C1 0.093(17) 0.035(13) 0.031(8) 0.019(8) -0.026(9) -0.024(13)
O1 0.169(17) 0.069(11) 0.047(7) 0.023(7) -0.013(8) 0.026(11)
O2 0.037(10) 0.061(11) 0.096(9) -0.039(7) -0.013(7) -0.010(9)
C3 0.032(18) 0.11(2) 0.056(12) -0.031(13) -0.017(10) -0.008(15)
O3 0.095(14) 0.078(13) 0.052(7) -0.002(7) -0.003(7) -0.039(11)
O4 0.119(16) 0.055(11) 0.138(12) 0.002(9) -0.020(10) 0.063(11)
S1 0.055(4) 0.051(4) 0.039(2) -0.003(2) -0.008(2) 0.012(3)
C5 0.039(13) 0.044(14) 0.029(6) -0.013(7) 0.002(7) 0.016(9)
O5 0.108(12) 0.086(11) 0.032(5) -0.014(6) 0.012(5) 0.019(9)
O6 0.064(12) 0.080(9) 0.093(9) -0.015(8) -0.004(7) -0.030(8)
O7 0.155(16) 0.060(8) 0.085(8) -0.039(7) -0.012(9) 0.051(9)
P1 0.030(4) 0.034(3) 0.0305(18) -0.0089(17) 0.004(2) 0.005(3)
C6 0.047(11) 0.032(11) 0.033(7) -0.011(6) 0.005(7) 0.005(9)
C7 0.050(14) 0.048(14) 0.066(10) 0.006(9) -0.003(9) -0.005(11)
C8 0.060(12) 0.048(14) 0.081(11) -0.026(8) 0.016(10) -0.018(11)
C9 0.070(13) 0.048(14) 0.081(12) -0.014(8) 0.052(11) 0.001(12)
C10 0.074(16) 0.072(15) 0.075(12) 0.024(10) 0.039(11) -0.008(13)
C11 0.061(13) 0.059(15) 0.060(9) 0.016(8) 0.000(10) 0.004(11)
C12 0.027(12) 0.046(11) 0.011(6) -0.004(6) -0.015(6) 0.015(7)
C13 0.065(12) 0.032(11) 0.047(9) -0.006(7) -0.012(9) -0.022(10)
C14 0.096(15) 0.027(11) 0.064(10) 0.005(8) -0.032(11) -0.016(11)
C15 0.117(18) 0.036(13) 0.030(8) -0.003(8) -0.026(10) 0.007(10)
C16 0.104(15) 0.043(14) 0.054(10) -0.032(9) -0.014(11) 0.021(12)
C17 0.070(12) 0.032(12) 0.050(9) -0.009(7) 0.007(9) 0.015(9)
P2 0.029(4) 0.039(3) 0.0258(18) -0.0054(17) -0.0036(18) 0.004(3)
C19 0.037(12) 0.021(9) 0.031(7) 0.005(6) -0.022(7) -0.006(9)
C20 0.071(14) 0.024(10) 0.052(8) -0.004(7) -0.027(10) -0.009(12)
C21 0.068(15) 0.042(10) 0.051(8) -0.010(7) -0.019(9) -0.028(11)
C22 0.062(13) 0.058(12) 0.034(8) -0.016(7) -0.018(8) 0.022(12)
C23 0.081(15) 0.037(10) 0.023(7) 0.004(7) 0.015(8) 0.006(11)
C24 0.025(12) 0.047(12) 0.024(7) -0.002(7) -0.008(7) -0.010(8)
C25 0.053(13) 0.054(12) 0.029(8) 0.004(7) 0.011(8) 0.017(10)
C26 0.067(17) 0.048(13) 0.054(9) -0.010(9) 0.031(10) -0.023(9)
C27 0.058(14) 0.059(15) 0.077(11) -0.045(9) 0.039(11) -0.016(9)
C28 0.026(12) 0.049(14) 0.092(13) -0.034(8) -0.003(9) -0.005(10)
C29 0.030(13) 0.050(12) 0.071(10) 0.001(9) -0.016(10) -0.009(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
Mn1 C1 1.759(13) . yes
Mn1 C3 1.78(2) . yes
Mn1 C2 1.915(19) . yes
Mn1 C4 1.93(2) . yes
Mn1 P2 2.314(6) . yes
Mn1 P1 2.333(4) . yes
C1 O1 1.198(15) . ?
C2 O2 1.113(18) . ?
C3 O3 1.16(2) . ?
C4 O4 1.06(2) . ?
S1 O7 1.422(12) . yes
S1 O5 1.448(10) . yes
S1 O6 1.461(13) . yes
S1 C5 1.807(14) . yes
C5 P1 1.848(15) . yes
C5 P2 1.874(12) . yes
C5 H5 0.9800 . ?
P1 C12 1.804(15) . ?
P1 C6 1.819(16) . ?
C6 C7 1.40(2) . ?
C6 C11 1.44(2) . ?
C7 C8 1.39(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.39(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.34(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.38(2) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.37(2) . ?
C12 C17 1.422(19) . ?
C13 C14 1.42(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.42(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.36(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.36(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
P2 C24 1.843(17) . ?
P2 C18 1.862(14) . ?
C18 C23 1.330(16) . ?
C18 C19 1.348(17) . ?
C19 C20 1.397(18) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(18) . ?
C20 H20 0.9300 . ?
C21 C22 1.37(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.351(19) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.33(2) . ?
C24 C25 1.39(2) . ?
C25 C26 1.35(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.40(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.40(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.40(2) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mn1 C3 90.7(8) . . yes
C1 Mn1 C2 89.8(7) . . yes
C3 Mn1 C2 178.6(9) . . yes
C1 Mn1 C4 95.4(8) . . yes
C3 Mn1 C4 87.1(9) . . yes
C2 Mn1 C4 94.2(8) . . yes
C1 Mn1 P2 95.7(6) . . yes
C3 Mn1 P2 91.9(7) . . yes
C2 Mn1 P2 86.8(6) . . yes
C4 Mn1 P2 168.9(5) . . yes
C1 Mn1 P1 168.9(6) . . yes
C3 Mn1 P1 88.8(6) . . yes
C2 Mn1 P1 90.5(5) . . yes
C4 Mn1 P1 95.7(5) . . yes
P2 Mn1 P1 73.20(15) . . yes
O1 C1 Mn1 173.5(17) . . ?
O2 C2 Mn1 177.2(16) . . ?
O3 C3 Mn1 174(2) . . ?
O4 C4 Mn1 175.6(17) . . ?
O7 S1 O5 114.7(8) . . yes
O7 S1 O6 111.1(9) . . yes
O5 S1 O6 112.9(7) . . yes
O7 S1 C5 106.8(8) . . yes
O5 S1 C5 105.9(7) . . yes
O6 S1 C5 104.5(8) . . yes
S1 C5 P1 127.7(7) . . yes
S1 C5 P2 126.3(8) . . yes
P1 C5 P2 96.2(7) . . yes
S1 C5 H5 100.3 . . ?
P1 C5 H5 100.3 . . ?
P2 C5 H5 100.3 . . ?
C12 P1 C6 105.3(7) . . ?
C12 P1 C5 113.8(7) . . yes
C6 P1 C5 107.3(8) . . yes
C12 P1 Mn1 115.4(5) . . ?
C6 P1 Mn1 119.4(5) . . ?
C5 P1 Mn1 95.3(4) . . yes
C7 C6 C11 120.0(17) . . ?
C7 C6 P1 121.1(13) . . ?
C11 C6 P1 118.9(15) . . ?
C8 C7 C6 119.0(19) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 117(2) . . ?
C7 C8 H8 121.5 . . ?
C9 C8 H8 121.5 . . ?
C10 C9 C8 127(2) . . ?
C10 C9 H9 116.4 . . ?
C8 C9 H9 116.4 . . ?
C9 C10 C11 116(2) . . ?
C9 C10 H10 121.8 . . ?
C11 C10 H10 121.8 . . ?
C10 C11 C6 120(2) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
C13 C12 C17 119.6(16) . . ?
C13 C12 P1 122.1(12) . . ?
C17 C12 P1 117.6(13) . . ?
C12 C13 C14 119.3(19) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 117(2) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 H14 121.4 . . ?
C16 C15 C14 125(2) . . ?
C16 C15 H15 117.7 . . ?
C14 C15 H15 117.7 . . ?
C15 C16 C17 116(2) . . ?
C15 C16 H16 121.9 . . ?
C17 C16 H16 121.9 . . ?
C16 C17 C12 123(2) . . ?
C16 C17 H17 118.5 . . ?
C12 C17 H17 118.5 . . ?
C24 P2 C18 102.3(7) . . ?
C24 P2 C5 112.7(7) . . ?
C18 P2 C5 105.4(7) . . ?
C24 P2 Mn1 122.5(6) . . ?
C18 P2 Mn1 117.7(5) . . ?
C5 P2 Mn1 95.3(5) . . ?
C23 C18 C19 120.9(14) . . ?
C23 C18 P2 117.7(12) . . ?
C19 C18 P2 121.4(9) . . ?
C18 C19 C20 120.2(12) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 118.5(16) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C22 C21 C20 118.0(16) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C23 C22 C21 121.9(14) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C18 C23 C22 120.1(16) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C29 C24 C25 117.9(18) . . ?
C29 C24 P2 120.3(14) . . ?
C25 C24 P2 121.3(15) . . ?
C26 C25 C24 125(2) . . ?
C26 C25 H25 117.6 . . ?
C24 C25 H25 117.6 . . ?
C25 C26 C27 117(2) . . ?
C25 C26 H26 121.7 . . ?
C27 C26 H26 121.7 . . ?
C28 C27 C26 120(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.0(19) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C24 C29 C28 121.4(19) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Mn1 C1 O1 -43(13) . . . . ?
C2 Mn1 C1 O1 136(13) . . . . ?
C4 Mn1 C1 O1 -130(13) . . . . ?
P2 Mn1 C1 O1 49(13) . . . . ?
P1 Mn1 C1 O1 44(15) . . . . ?
C1 Mn1 C2 O2 131(31) . . . . ?
C3 Mn1 C2 O2 -119(43) . . . . ?
C4 Mn1 C2 O2 36(31) . . . . ?
P2 Mn1 C2 O2 -133(31) . . . . ?
P1 Mn1 C2 O2 -60(31) . . . . ?
C1 Mn1 C3 O3 -115(17) . . . . ?
C2 Mn1 C3 O3 134(29) . . . . ?
C4 Mn1 C3 O3 -20(17) . . . . ?
P2 Mn1 C3 O3 149(17) . . . . ?
P1 Mn1 C3 O3 76(17) . . . . ?
C1 Mn1 C4 O4 -16(25) . . . . ?
C3 Mn1 C4 O4 -107(25) . . . . ?
C2 Mn1 C4 O4 74(25) . . . . ?
P2 Mn1 C4 O4 168(23) . . . . ?
P1 Mn1 C4 O4 165(25) . . . . ?
O7 S1 C5 P1 -155.3(12) . . . . ?
O5 S1 C5 P1 -32.5(14) . . . . ?
O6 S1 C5 P1 87.0(12) . . . . ?
O7 S1 C5 P2 67.3(14) . . . . ?
O5 S1 C5 P2 -170.0(10) . . . . ?
O6 S1 C5 P2 -50.5(13) . . . . ?
S1 C5 P1 C12 -26.4(14) . . . . ?
P2 C5 P1 C12 120.4(7) . . . . ?
S1 C5 P1 C6 89.7(13) . . . . ?
P2 C5 P1 C6 -123.5(7) . . . . ?
S1 C5 P1 Mn1 -147.2(11) . . . . ?
P2 C5 P1 Mn1 -0.4(7) . . . . ?
C1 Mn1 P1 C12 -114(3) . . . . ?
C3 Mn1 P1 C12 -26.8(9) . . . . ?
C2 Mn1 P1 C12 154.4(8) . . . . ?
C4 Mn1 P1 C12 60.2(8) . . . . ?
P2 Mn1 P1 C12 -119.1(6) . . . . ?
C1 Mn1 P1 C6 119(3) . . . . ?
C3 Mn1 P1 C6 -154.0(9) . . . . ?
C2 Mn1 P1 C6 27.2(9) . . . . ?
C4 Mn1 P1 C6 -67.0(9) . . . . ?
P2 Mn1 P1 C6 113.7(6) . . . . ?
C1 Mn1 P1 C5 5(3) . . . . ?
C3 Mn1 P1 C5 92.7(9) . . . . ?
C2 Mn1 P1 C5 -86.1(8) . . . . ?
C4 Mn1 P1 C5 179.7(8) . . . . ?
P2 Mn1 P1 C5 0.4(6) . . . . ?
C12 P1 C6 C7 -100.4(13) . . . . ?
C5 P1 C6 C7 138.0(13) . . . . ?
Mn1 P1 C6 C7 31.3(15) . . . . ?
C12 P1 C6 C11 80.0(13) . . . . ?
C5 P1 C6 C11 -41.5(13) . . . . ?
Mn1 P1 C6 C11 -148.3(10) . . . . ?
C11 C6 C7 C8 0(2) . . . . ?
P1 C6 C7 C8 -179.1(12) . . . . ?
C6 C7 C8 C9 0(3) . . . . ?
C7 C8 C9 C10 1(3) . . . . ?
C8 C9 C10 C11 -1(3) . . . . ?
C9 C10 C11 C6 2(3) . . . . ?
C7 C6 C11 C10 -1(2) . . . . ?
P1 C6 C11 C10 178.2(13) . . . . ?
C6 P1 C12 C13 -146.8(13) . . . . ?
C5 P1 C12 C13 -29.6(15) . . . . ?
Mn1 P1 C12 C13 79.2(13) . . . . ?
C6 P1 C12 C17 42.8(13) . . . . ?
C5 P1 C12 C17 160.0(11) . . . . ?
Mn1 P1 C12 C17 -91.2(12) . . . . ?
C17 C12 C13 C14 -2(2) . . . . ?
P1 C12 C13 C14 -172.0(10) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
C14 C15 C16 C17 1(3) . . . . ?
C15 C16 C17 C12 -3(3) . . . . ?
C13 C12 C17 C16 3(2) . . . . ?
P1 C12 C17 C16 173.6(13) . . . . ?
S1 C5 P2 C24 19.4(15) . . . . ?
P1 C5 P2 C24 -128.1(8) . . . . ?
S1 C5 P2 C18 -91.5(12) . . . . ?
P1 C5 P2 C18 121.1(8) . . . . ?
S1 C5 P2 Mn1 147.9(11) . . . . ?
P1 C5 P2 Mn1 0.4(7) . . . . ?
C1 Mn1 P2 C24 -58.2(8) . . . . ?
C3 Mn1 P2 C24 32.7(8) . . . . ?
C2 Mn1 P2 C24 -147.6(7) . . . . ?
C4 Mn1 P2 C24 117(3) . . . . ?
P1 Mn1 P2 C24 120.8(5) . . . . ?
C1 Mn1 P2 C18 70.2(7) . . . . ?
C3 Mn1 P2 C18 161.0(7) . . . . ?
C2 Mn1 P2 C18 -19.3(6) . . . . ?
C4 Mn1 P2 C18 -114(3) . . . . ?
P1 Mn1 P2 C18 -110.8(5) . . . . ?
C1 Mn1 P2 C5 -179.4(8) . . . . ?
C3 Mn1 P2 C5 -88.5(8) . . . . ?
C2 Mn1 P2 C5 91.1(7) . . . . ?
C4 Mn1 P2 C5 -4(3) . . . . ?
P1 Mn1 P2 C5 -0.4(6) . . . . ?
C24 P2 C18 C23 85.0(13) . . . . ?
C5 P2 C18 C23 -157.0(12) . . . . ?
Mn1 P2 C18 C23 -52.4(13) . . . . ?
C24 P2 C18 C19 -95.2(14) . . . . ?
C5 P2 C18 C19 22.8(16) . . . . ?
Mn1 P2 C18 C19 127.5(13) . . . . ?
C23 C18 C19 C20 -6(3) . . . . ?
P2 C18 C19 C20 174.4(14) . . . . ?
C18 C19 C20 C21 9(3) . . . . ?
C19 C20 C21 C22 -7(3) . . . . ?
C20 C21 C22 C23 2(3) . . . . ?
C19 C18 C23 C22 1(3) . . . . ?
P2 C18 C23 C22 -179.2(14) . . . . ?
C21 C22 C23 C18 1(3) . . . . ?
C18 P2 C24 C29 49.3(13) . . . . ?
C5 P2 C24 C29 -63.4(15) . . . . ?
Mn1 P2 C24 C29 -176.0(10) . . . . ?
C18 P2 C24 C25 -122.6(12) . . . . ?
C5 P2 C24 C25 124.7(12) . . . . ?
Mn1 P2 C24 C25 12.1(14) . . . . ?
C29 C24 C25 C26 -1(2) . . . . ?
P2 C24 C25 C26 171.0(13) . . . . ?
C24 C25 C26 C27 -1(3) . . . . ?
C25 C26 C27 C28 3(3) . . . . ?
C26 C27 C28 C29 -4(3) . . . . ?
C25 C24 C29 C28 0(2) . . . . ?
P2 C24 C29 C28 -172.3(12) . . . . ?
C27 C28 C29 C24 3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.652
_diffrn_reflns_theta_full        63.69
_diffrn_measured_fraction_theta_full 0.652
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.110