Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2001

data_global

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Coppel, Yannick'
'Lugan, Noel'
'Mathieu, R.'
'McGlinchey, Michael J.'
'Ortin, Yannick'

_publ_contact_author_name     	'Dr Noel Lugan'  
_publ_contact_author_address 
;
Laboratoire de Chimie de Coordination
CNRS
205, route de Narbonne
Toulouse
31077
FRANCE
;

_publ_contact_author_email       'LUGAN@LCC-TOULOUSE.FR'

_publ_section_title		
;
New insight into the dynamic behaviour of manganese ketene
complexes: evidence for the scrambling of a carbene moiety over carbonyl
ligands
;

data_yo3

_database_code_CSD	172720


_audit_creation_date            2001-05-30T10:38:09-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic
;
?
;
_chemical_formula_sum                   'C28 H17 Co2 Mn O7'
_chemical_formula_weight                638.22


#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name              P21/n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                          10.283(1)
_cell_length_b                          18.334(3)
_cell_length_c                          14.535(2)
_cell_angle_alpha                       90
_cell_angle_beta                        109.42(2)
_cell_angle_gamma                       90
_cell_volume                            2585(1)
_cell_formula_units_Z                   4
_cell_measurement_temperature           160(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn           1.64
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1280
_exptl_special_details
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           1.795

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature             293(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_reflns_av_unetI/netI            0.0942
_diffrn_reflns_number                   3814
_diffrn_reflns_limit_h_min              0
_diffrn_reflns_limit_h_max              11
_diffrn_reflns_limit_k_min              0
_diffrn_reflns_limit_k_max              20
_diffrn_reflns_limit_l_min              -15
_diffrn_reflns_limit_l_max              15
_diffrn_reflns_theta_min                2.13
_diffrn_reflns_theta_max                22.97
_diffrn_reflns_theta_full               22.97
_diffrn_measured_fraction_theta_full	0.963
_diffrn_measured_fraction_theta_max	0.963
_reflns_number_total                    3587
_reflns_number_gt                       2016
_reflns_threshold_expression            >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution           'SIR-92 (Giacovazzo et al' 1993)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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^)+(0.0377P)^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           noref
_refine_ls_extinction_method            none
_refine_ls_number_reflns                3587
_refine_ls_number_parameters            344
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.1175
_refine_ls_R_factor_gt                  0.0293
_refine_ls_wR_factor_ref                0.0809
_refine_ls_wR_factor_gt                 0.0646
_refine_ls_goodness_of_fit_ref          0.952
_refine_ls_restrained_S_all             0.952
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.43
_refine_diff_density_min                -0.312
_refine_diff_density_rms                0.079

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Co1 Co -0.74550(6) -0.19813(3) -0.88468(4) 0.03388(19) Uani 1 d . . . 
Co2 Co -0.82894(6) -0.31751(3) -0.95631(5) 0.03553(19) Uani 1 d . . . 
Mn1 Mn -0.60168(7) -0.26508(4) -0.97812(5) 0.0378(2) Uani 1 d . . . 
O1 O -0.8345(4) -0.2761(2) -1.1626(3) 0.0727(12) Uani 1 d . . . 
O2 O -0.6216(4) -0.10717(19) -1.0132(3) 0.0660(11) Uani 1 d . . . 
O3 O -0.8735(6) -0.4632(2) -1.0440(3) 0.124(2) Uani 1 d . . . 
O4 O -1.1023(4) -0.2553(2) -1.0533(3) 0.0906(16) Uani 1 d . . . 
O5 O -0.5882(4) -0.1198(2) -0.7097(3) 0.0691(12) Uani 1 d . . . 
O6 O -0.9594(4) -0.0886(2) -0.9780(3) 0.0781(13) Uani 1 d . . . 
O7 O -0.9431(3) -0.22097(17) -0.7887(2) 0.0497(9) Uani 1 d . . . 
C1 C -0.7613(6) -0.2767(3) -1.0818(4) 0.0494(14) Uani 1 d . . . 
C2 C -0.6288(5) -0.1668(3) -0.9885(4) 0.0451(13) Uani 1 d . . . 
C3 C -0.8561(6) -0.4077(3) -1.0093(4) 0.0584(16) Uani 1 d . . . 
C4 C -0.9959(6) -0.2777(3) -1.0159(4) 0.0545(15) Uani 1 d . . . 
C5 C -0.6474(5) -0.1500(3) -0.7789(4) 0.0406(12) Uani 1 d . . . 
C6 C -0.8746(5) -0.1296(3) -0.9439(3) 0.0436(13) Uani 1 d . . . 
C7 C -0.8542(5) -0.2488(2) -0.8146(3) 0.0359(12) Uani 1 d . . . 
C8 C -0.8157(4) -0.3266(2) -0.8022(3) 0.0319(11) Uani 1 d . . . 
C9 C -0.6887(4) -0.3426(2) -0.8158(3) 0.0315(11) Uani 1 d . . . 
C10 C -0.6507(4) -0.2855(2) -0.8675(3) 0.0309(11) Uani 1 d . . . 
C11 C -0.6116(5) -0.4126(2) -0.7853(3) 0.0324(11) Uani 1 d . . . 
C12 C -0.6680(5) -0.4809(3) -0.8095(3) 0.0398(12) Uani 1 d . . . 
H12 H -0.7604 -0.4848 -0.8476 0.048 Uiso 1 calc R . . 
C13 C -0.5926(6) -0.5431(3) -0.7794(4) 0.0505(14) Uani 1 d . . . 
H13 H -0.6322 -0.5884 -0.7998 0.061 Uiso 1 calc R . .
C14 C -0.4584(6) -0.5384(3) -0.7192(4) 0.0577(15) Uani 1 d . . . 
H14 H -0.4072 -0.5806 -0.6975 0.069 Uiso 1 calc R . . 
C15 C -0.3996(5) -0.4709(3) -0.6908(4) 0.0540(15) Uani 1 d . . . 
H15 H -0.3089 -0.4674 -0.6493 0.065 Uiso 1 calc R . . 
C16 C -0.4757(5) -0.4087(3) -0.7241(4) 0.0426(12) Uani 1 d . . . 
H16 H -0.4352 -0.3633 -0.7053 0.051 Uiso 1 calc R . . 
C41 C -0.3869(5) -0.2462(3) -0.9513(4) 0.0534(15) Uani 1 d . . . 
C42 C -0.4536(6) -0.2564(4) -1.0511(4) 0.0633(17) Uani 1 d . . . 
H42 H -0.4598 -0.2222 -1.0996 0.076 Uiso 1 calc R . . 
C44 C -0.4771(6) -0.3592(3) -0.9752(6) 0.075(2) Uani 1 d . . . 
H44 H -0.5023 -0.4061 -0.9637 0.09 Uiso 1 calc R . . 
C45 C -0.4004(5) -0.3097(3) -0.9041(5) 0.0609(16) Uani 1 d . . . 
H45 H -0.365 -0.3181 -0.8372 0.073 Uiso 1 calc R . . 
C46 C -0.3047(7) -0.1824(4) -0.9048(5) 0.099(2) Uani 1 d . . . 
H46A H -0.3153 -0.174 -0.8425 0.149 Uiso 1 calc R . . 
H46B H -0.3357 -0.1404 -0.9455 0.149 Uiso 1 calc R . . 
H46C H -0.2093 -0.1913 -0.896 0.149 Uiso 1 calc R . . 
C43 C -0.5087(7) -0.3258(5) -1.0654(6) 0.086(2) Uani 1 d . . . 
H43 H -0.5583 -0.3465 -1.1252 0.103 Uiso 1 calc R . . 
C31 C -0.8906(5) -0.3783(2) -0.7574(3) 0.0360(12) Uani 1 d . . . 
C32 C -0.8209(5) -0.4104(3) -0.6688(4) 0.0468(13) Uani 1 d . . .  
H32 H -0.7286 -0.3988 -0.6376 0.056 Uiso 1 calc R . . 
C33 C -0.8842(7) -0.4591(3) -0.6253(4) 0.0574(16) Uani 1 d . . . 
H33 H -0.8358 -0.4809 -0.5661 0.069 Uiso 1 calc R . . 
C34 C -1.0213(7) -0.4745(3) -0.6720(5) 0.0663(18) Uani 1 d . . . 
H34 H -1.0654 -0.5079 -0.6442 0.08 Uiso 1 calc R . . 
C35 C -1.0941(6) -0.4420(3) -0.7584(5) 0.0633(17) Uani 1 d . . . 
H35 H -1.187 -0.4527 -0.7888 0.076 Uiso 1 calc R . . 
C36 C -1.0278(5) -0.3930(3) -0.8003(4) 0.0521(14) Uani 1 d . . . 
H36 H -1.0774 -0.3698 -0.8582 0.063 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
Co1 0.0407(4) 0.0295(4) 0.0336(4) 0.0003(3) 0.0152(3) 0.0024(3)
Co2 0.0380(4) 0.0340(4) 0.0345(4) -0.0036(3) 0.0120(3) -0.0005(3)
Mn1 0.0426(5) 0.0372(4) 0.0403(5) -0.0008(4) 0.0226(4) 0.0006(4)
O1 0.074(3) 0.101(3) 0.036(2) 0.002(2) 0.009(2) -0.018(3)
O2 0.095(3) 0.045(2) 0.081(3) 0.015(2) 0.060(3) 0.000(2)
O3 0.209(6) 0.044(3) 0.070(3) -0.022(2) -0.016(3) -0.003(3)
O4 0.051(3) 0.112(4) 0.087(3) -0.009(3) -0.006(3) 0.029(3)
O5 0.072(3) 0.062(3) 0.057(3) -0.013(2) -0.001(2) -0.004(2)
O6 0.091(3) 0.079(3) 0.065(3) 0.021(2) 0.027(2) 0.047(3)
O7 0.057(2) 0.036(2) 0.069(2) -0.0004(18) 0.039(2) 0.0074(18)
C1 0.062(4) 0.043(3) 0.049(3) -0.004(3) 0.028(3) -0.002(3)
C2 0.052(3) 0.050(4) 0.042(3) 0.004(3) 0.026(3) -0.001(3)
C3 0.073(4) 0.049(4) 0.040(3) -0.001(3) 0.002(3) 0.001(3)
C4 0.054(4) 0.061(4) 0.046(3) -0.011(3) 0.014(3) -0.001(3)
C5 0.046(3) 0.035(3) 0.044(3) 0.003(3) 0.020(3) 0.004(3)
C6 0.053(4) 0.045(3) 0.039(3) 0.003(3) 0.023(3) 0.006(3)
C7 0.034(3) 0.035(3) 0.037(3) -0.007(2) 0.010(2) -0.003(2)
C8 0.032(3) 0.032(3) 0.031(3) 0.001(2) 0.010(2) 0.002(2)
C9 0.031(3) 0.029(3) 0.032(3) -0.002(2) 0.007(2) 0.002(2)
C10 0.032(3) 0.029(3) 0.032(3) -0.001(2) 0.011(2) 0.004(2)
C11 0.037(3) 0.032(3) 0.032(3) 0.005(2) 0.017(2) 0.005(2)
C12 0.037(3) 0.039(3) 0.047(3) 0.003(3) 0.019(3) -0.004(3)
C13 0.068(4) 0.028(3) 0.067(4) 0.004(3) 0.038(4) 0.003(3)
C14 0.062(4) 0.049(4) 0.073(4) 0.017(3) 0.037(4) 0.021(3)
C15 0.042(3) 0.072(4) 0.047(4) 0.015(3) 0.014(3) 0.015(3)
C16 0.043(3) 0.040(3) 0.046(3) 0.002(3) 0.016(3) 0.002(3)
C41 0.046(3) 0.056(4) 0.065(4) -0.005(3) 0.028(3) -0.005(3)
C42 0.049(4) 0.100(5) 0.054(4) 0.014(4) 0.035(3) 0.010(4)
C44 0.068(5) 0.057(4) 0.122(6) -0.010(4) 0.059(5) 0.016(4)
C45 0.044(4) 0.072(4) 0.078(4) 0.018(4) 0.036(3) 0.018(3)
C46 0.075(5) 0.107(6) 0.118(6) -0.013(5) 0.034(4) 0.000(5)
C43 0.061(4) 0.126(7) 0.084(6) -0.055(5) 0.042(4) -0.004(5)
C31 0.049(3) 0.028(3) 0.039(3) -0.001(2) 0.026(3) 0.000(2)
C32 0.058(4) 0.040(3) 0.049(3) -0.001(3) 0.028(3) -0.004(3)
C33 0.080(5) 0.042(3) 0.065(4) 0.013(3) 0.044(4) 0.008(3)
C34 0.095(5) 0.045(4) 0.087(5) 0.005(4) 0.067(4) -0.004(4)
C35 0.057(4) 0.066(4) 0.078(5) -0.005(4) 0.038(4) -0.022(3)
C36 0.044(3) 0.058(4) 0.058(4) 0.005(3) 0.023(3) -0.005(3)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Co1 C5 1.769(5) . ?
Co1 C6 1.823(5) . ?
Co1 C10 1.849(4) . ?
Co1 C7 1.977(5) . ?
Co1 C2 2.292(5) . ?
Co1 Co2 2.4531(9) . ?
Co1 Mn1 2.6218(9) . ?
Co2 C4 1.801(6) . ?
Co2 C3 1.806(6) . ?
Co2 C10 1.949(4) . ?
Co2 C9 2.122(4) . ?
Co2 C8 2.205(4) . ?
Co2 C1 2.284(5) . ?
Co2 C7 2.500(5) . ?
Co2 Mn1 2.6418(9) . ?
Mn1 C2 1.821(5) . ?
Mn1 C1 1.835(6) . ?
Mn1 C10 1.876(4) . ?
Mn1 C42 2.131(5) . ?
Mn1 C43 2.138(6) . ?
Mn1 C41 2.139(5) . ?
Mn1 C44 2.141(6) . ?
Mn1 C45 2.152(5) . ?
O1 C1 1.164(6) . ?
O2 C2 1.161(5) . ?
O3 C3 1.123(6) . ?
O4 C4 1.125(6) . ?
O5 C5 1.132(5) . ?
O6 C6 1.133(5) . ?
O7 C7 1.212(5) . ?
C7 C8 1.475(6) . ?
C8 C9 1.415(6) . ?
C8 C31 1.499(6) . ?
C9 C10 1.416(6) . ?
C9 C11 1.497(6) . ?
C11 C12 1.375(6) . ?
C11 C16 1.387(6) . ?
C12 C13 1.367(6) . ?
C13 C14 1.369(7) . ?
C14 C15 1.379(7) . ?
C15 C16 1.377(6) . ?
C41 C45 1.381(7) . ?
C41 C42 1.396(7) . ?
C41 C46 1.469(7) . ?
C42 C43 1.381(8) . ?
C44 C43 1.385(9) . ?
C44 C45 1.405(8) . ?
C31 C36 1.367(6) . ?
C31 C32 1.381(6) . ?
C32 C33 1.376(7) . ?
C33 C34 1.375(7) . ?
C34 C35 1.367(7) . ?
C35 C36 1.384(7) . ?

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
C5 Co1 C6 100.5(2) . . . . ?
C5 Co1 C10 101.1(2) . . . . ?
C6 Co1 C10 158.4(2) . . . . ?
C5 Co1 C7 92.5(2) . . . . ?
C6 Co1 C7 96.9(2) . . . . ?
C10 Co1 C7 83.44(19) . . . . ?
C5 Co1 C2 100.11(19) . . . . ?
C6 Co1 C2 88.60(19) . . . . ?
C10 Co1 C2 86.44(18) . . . . ?
C7 Co1 C2 165.16(18) . . . . ?
C5 Co1 Co2 146.32(16) . . . . ?
C6 Co1 Co2 108.50(16) . . . . ?
C10 Co1 Co2 51.56(13) . . . . ?
C7 Co1 Co2 67.73(13) . . . . ?
C2 Co1 Co2 97.46(13) . . . . ?
C5 Co1 Mn1 115.29(15) . . . . ?
C6 Co1 Mn1 121.74(14) . . . . ?
C10 Co1 Mn1 45.68(13) . . . . ?
C7 Co1 Mn1 124.02(14) . . . . ?
C2 Co1 Mn1 42.86(13) . . . . ?
Co2 Co1 Mn1 62.64(2) . . . . ?
C4 Co2 C3 100.3(2) . . . . ?
C4 Co2 C10 137.2(2) . . . . ?
C3 Co2 C10 122.4(2) . . . . ?
C4 Co2 C9 141.7(2) . . . . ?
C3 Co2 C9 99.9(2) . . . . ?
C10 Co2 C9 40.43(16) . . . . ?
C4 Co2 C8 104.3(2) . . . . ?
C3 Co2 C8 108.2(2) . . . . ?
C10 Co2 C8 67.85(17) . . . . ?
C9 Co2 C8 38.13(16) . . . . ?
C4 Co2 C1 88.7(2) . . . . ?
C3 Co2 C1 90.2(2) . . . . ?
C10 Co2 C1 87.79(19) . . . . ?
C9 Co2 C1 123.33(18) . . . . ?
C8 Co2 C1 154.70(18) . . . . ?
C4 Co2 Co1 89.18(17) . . . . ?
C3 Co2 Co1 168.67(19) . . . . ?
C10 Co2 Co1 48.00(12) . . . . ?
C9 Co2 Co1 75.80(11) . . . . ?
C8 Co2 Co1 75.03(11) . . . . ?
C1 Co2 Co1 83.70(13) . . . . ?
C4 Co2 C7 81.30(19) . . . . ?
C3 Co2 C7 140.3(2) . . . . ?
C10 Co2 C7 68.59(16) . . . . ?
C9 Co2 C7 62.60(16) . . . . ?
C8 Co2 C7 35.85(14) . . . . ?
C1 Co2 C7 129.47(16) . . . . ?
Co1 Co2 C7 47.03(10) . . . . ?
C4 Co2 Mn1 122.34(18) . . . . ?
C3 Co2 Mn1 107.42(19) . . . . ?
C10 Co2 Mn1 45.18(12) . . . . ?
C9 Co2 Mn1 81.29(12) . . . . ?
C8 Co2 Mn1 113.02(11) . . . . ?
C1 Co2 Mn1 42.99(14) . . . . ?
Co1 Co2 Mn1 61.81(2) . . . . ?
C7 Co2 Mn1 104.70(11) . . . . ?
C2 Mn1 C1 88.6(2) . . . . ?
C2 Mn1 C10 101.0(2) . . . . ?
C1 Mn1 C10 105.0(2) . . . . ?
C2 Mn1 C42 90.0(2) . . . . ?
C1 Mn1 C42 101.1(2) . . . . ?
C10 Mn1 C42 151.8(2) . . . . ?
C2 Mn1 C43 123.5(3) . . . . ?
C1 Mn1 C43 84.6(2) . . . . ?
C10 Mn1 C43 134.9(3) . . . . ?
C42 Mn1 C43 37.7(2) . . . . ?
C2 Mn1 C41 88.6(2) . . . . ?
C1 Mn1 C41 139.1(2) . . . . ?
C10 Mn1 C41 115.6(2) . . . . ?
C42 Mn1 C41 38.14(19) . . . . ?
C43 Mn1 C41 63.5(2) . . . . ?
C2 Mn1 C44 150.8(2) . . . . ?
C1 Mn1 C44 106.8(3) . . . . ?
C10 Mn1 C44 98.7(2) . . . . ?
C42 Mn1 C44 63.2(2) . . . . ?
C43 Mn1 C44 37.8(2) . . . . ?
C41 Mn1 C44 63.4(2) . . . . ?
C2 Mn1 C45 120.8(2) . . . . ?
C1 Mn1 C45 144.7(2) . . . . ?
C10 Mn1 C45 89.1(2) . . . . ?
C42 Mn1 C45 63.2(2) . . . . ?
C43 Mn1 C45 63.5(2) . . . . ?
C41 Mn1 C45 37.55(19) . . . . ?
C44 Mn1 C45 38.2(2) . . . . ?
C2 Mn1 Co1 58.87(15) . . . . ?
C1 Mn1 Co1 88.58(16) . . . . ?
C10 Mn1 Co1 44.84(13) . . . . ?
C42 Mn1 Co1 147.36(19) . . . . ?
C43 Mn1 Co1 172.69(18) . . . . ?
C41 Mn1 Co1 123.75(15) . . . . ?
C44 Mn1 Co1 143.5(2) . . . . ?
C45 Mn1 Co1 122.23(16) . . . . ?
C2 Mn1 Co2 104.65(16) . . . . ?
C1 Mn1 Co2 58.05(16) . . . . ?
C10 Mn1 Co2 47.46(13) . . . . ?
C42 Mn1 Co2 153.37(19) . . . . ?
C43 Mn1 Co2 118.0(2) . . . . ?
C41 Mn1 Co2 159.69(16) . . . . ?
C44 Mn1 Co2 104.57(18) . . . . ?
C45 Mn1 Co2 122.96(15) . . . . ?
Co1 Mn1 Co2 55.55(2) . . . . ?
O1 C1 Mn1 158.2(5) . . . . ?
O1 C1 Co2 122.8(4) . . . . ?
Mn1 C1 Co2 79.0(2) . . . . ?
O2 C2 Mn1 159.1(4) . . . . ?
O2 C2 Co1 122.7(4) . . . . ?
Mn1 C2 Co1 78.27(18) . . . . ?
O3 C3 Co2 178.7(5) . . . . ?
O4 C4 Co2 177.5(5) . . . . ?
O5 C5 Co1 177.5(5) . . . . ?
O6 C6 Co1 176.2(4) . . . . ?
O7 C7 C8 124.7(4) . . . . ?
O7 C7 Co1 125.2(4) . . . . ?
C8 C7 Co1 110.1(3) . . . . ?
O7 C7 Co2 139.8(3) . . . . ?
C8 C7 Co2 61.1(2) . . . . ?
Co1 C7 Co2 65.23(13) . . . . ?
C9 C8 C7 113.9(4) . . . . ?
C9 C8 C31 124.2(4) . . . . ?
C7 C8 C31 120.6(4) . . . . ?
C9 C8 Co2 67.7(2) . . . . ?
C7 C8 Co2 83.0(3) . . . . ?
C31 C8 Co2 128.4(3) . . . . ?
C8 C9 C10 110.6(4) . . . . ?
C8 C9 C11 123.9(4) . . . . ?
C10 C9 C11 125.4(4) . . . . ?
C8 C9 Co2 74.1(2) . . . . ?
C10 C9 Co2 63.2(2) . . . . ?
C11 C9 Co2 126.5(3) . . . . ?
C9 C10 Co1 119.1(3) . . . . ?
C9 C10 Mn1 143.3(3) . . . . ?
Co1 C10 Mn1 89.48(18) . . . . ?
C9 C10 Co2 76.4(3) . . . . ?
Co1 C10 Co2 80.44(17) . . . . ?
Mn1 C10 Co2 87.36(17) . . . . ?
C12 C11 C16 117.5(4) . . . . ?
C12 C11 C9 124.6(4) . . . . ?
C16 C11 C9 117.8(4) . . . . ?
C13 C12 C11 122.1(5) . . . . ?
C12 C13 C14 119.8(5) . . . . ?
C13 C14 C15 119.7(5) . . . . ?
C16 C15 C14 119.8(5) . . . . ?
C15 C16 C11 121.1(5) . . . . ?
C45 C41 C42 107.9(5) . . . . ?
C45 C41 C46 125.4(6) . . . . ?
C42 C41 C46 126.4(6) . . . . ?
C45 C41 Mn1 71.7(3) . . . . ?
C42 C41 Mn1 70.6(3) . . . . ?
C46 C41 Mn1 127.9(4) . . . . ?
C43 C42 C41 108.4(6) . . . . ?
C43 C42 Mn1 71.4(3) . . . . ?
C41 C42 Mn1 71.2(3) . . . . ?
C43 C44 C45 108.0(6) . . . . ?
C43 C44 Mn1 71.0(4) . . . . ?
C45 C44 Mn1 71.3(3) . . . . ?
C41 C45 C44 107.7(6) . . . . ?
C41 C45 Mn1 70.7(3) . . . . ?
C44 C45 Mn1 70.5(3) . . . . ?
C42 C43 C44 108.0(6) . . . . ?
C42 C43 Mn1 70.9(3) . . . . ?
C44 C43 Mn1 71.2(3) . . . . ?
C36 C31 C32 118.5(4) . . . . ?
C36 C31 C8 121.9(4) . . . . ?
C32 C31 C8 119.5(4) . . . . ?
C33 C32 C31 121.8(5) . . . . ?
C34 C33 C32 118.1(5) . . . . ?
C35 C34 C33 121.5(5) . . . . ?
C34 C35 C36 119.2(5) . . . . ?
C31 C36 C35 120.8(5) . . . . ?

data_yo2

_database_code_CSD	172721


_audit_creation_date            2001-05-30T09:45:49-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic
;
?
;
_chemical_formula_sum                   'C30 H17 Co2 Mn O9'
_chemical_formula_weight                694.24

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_symmetry_cell_setting                  triclinic
_symmetry_space_group_name              'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                          9.464(1)
_cell_length_b                          10.214(2)
_cell_length_c                          14.691(2)
_cell_angle_alpha                       81.41(1)
_cell_angle_beta                        90.00(1)
_cell_angle_gamma                       82.70(1)
_cell_volume                            1392.6(6)
_cell_formula_units_Z                   2
_cell_measurement_temperature           298(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn           1.656
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    696
_exptl_special_details
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           1.679

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature             298(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_reflns_av_unetI/netI            0.0334
_diffrn_reflns_number                   4596
_diffrn_reflns_limit_h_min              0
_diffrn_reflns_limit_h_max              10
_diffrn_reflns_limit_k_min              -11
_diffrn_reflns_limit_k_max              11
_diffrn_reflns_limit_l_min              -16
_diffrn_reflns_limit_l_max              16
_diffrn_reflns_theta_min                2.03
_diffrn_reflns_theta_max                22.98
_diffrn_reflns_theta_full               22.98
_diffrn_measured_fraction_theta_full	0.997
_diffrn_measured_fraction_theta_max	0.997
_reflns_number_total                    3863
_reflns_number_gt                       2988
_reflns_threshold_expression            >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution           'SIR-92 (Giacovazzo et al 1993)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(00509P)^2^+0.1208P] 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           noref
_refine_ls_extinction_method            none
_refine_ls_number_reflns                3863
_refine_ls_number_parameters            380
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0565
_refine_ls_R_factor_gt                  0.0352
_refine_ls_wR_factor_ref                0.0947
_refine_ls_wR_factor_gt                 0.0885
_refine_ls_goodness_of_fit_ref          1.209
_refine_ls_restrained_S_all             1.209
_refine_ls_shift/su_max                 0.27
_refine_ls_shift/su_mean                0.04
_refine_diff_density_max                0.759
_refine_diff_density_min                -0.335
_refine_diff_density_rms                0.087

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 .International Tables Vol C Tables 4.2.6.8 and 6.1.1.4.
O O 0.0106 0.006 .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.
Co Co 0.3494 0.9721 .International Tables Vol C Tables 4.2.6.8 and 6.1.1.4.

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
Co1 Co 0.41971(5) -0.37623(5) 0.29814(3) 0.03546(16) Uani 1 1 d . . .
Co2 Co 0.18820(5) -0.45643(5) 0.33511(3) 0.03575(16) Uani 1 1 d . . .
Mn1 Mn -0.05047(6) -0.06895(6) 0.28556(4) 0.03852(18) Uani 1 1 d . . .
O1 O -0.1455(4) -0.2672(4) 0.4292(3) 0.0929(13) Uani 1 1 d . . .
O2 O -0.0739(3) -0.2318(3) 0.1380(2) 0.0648(9) Uani 1 1 d . . .
O3 O 0.1873(3) -0.0890(3) 0.42024(19) 0.0569(8) Uani 1 1 d . . .
O4 O 0.5951(3) -0.2024(3) 0.1839(3) 0.0744(10) Uani 1 1 d . . .
O5 O 0.5967(4) -0.6300(3) 0.2809(3) 0.0819(11) Uani 1 1 d . . .
O6 O 0.4894(4) -0.3107(4) 0.4797(3) 0.0918(12) Uani 1 1 d . . .
O7 O -0.1032(3) -0.4864(4) 0.2826(2) 0.0742(10) Uani 1 1 d . . .
O8 O 0.1602(4) -0.3941(4) 0.5246(2) 0.0855(11) Uani 1 1 d . . .
O9 O 0.2977(4) -0.7423(3) 0.3684(2) 0.0714(9) Uani 1 1 d . . .
C1 C -0.1034(5) -0.1929(4) 0.3714(3) 0.0563(11) Uani 1 1 d . . .
C2 C -0.0658(4) -0.1700(4) 0.1966(3) 0.0468(10) Uani 1 1 d . . .
C3 C 0.1354(4) -0.1033(4) 0.3491(3) 0.0384(9) Uani 1 1 d . . .
C4 C 0.5256(4) -0.2670(4) 0.2284(3) 0.0480(10) Uani 1 1 d . . .
C5 C 0.5304(4) -0.5330(4) 0.2897(3) 0.0471(10) Uani 1 1 d . . .
C6 C 0.4619(4) -0.3347(4) 0.4097(3) 0.0520(11) Uani 1 1 d . . .
C7 C 0.0088(5) -0.4740(4) 0.3049(3) 0.0482(10) Uani 1 1 d . . .
C8 C 0.1689(5) -0.4181(4) 0.4523(3) 0.0533(11) Uani 1 1 d . . .
C9 C 0.2561(4) -0.6321(4) 0.3559(3) 0.0452(10) Uani 1 1 d . . .
C10 C 0.1736(3) -0.1444(3) 0.2624(2) 0.0307(8) Uani 1 1 d . . .
C11 C 0.2216(3) -0.2857(3) 0.2639(2) 0.0307(8) Uani 1 1 d . . .
C12 C 0.2586(4) -0.3849(3) 0.2142(2) 0.0328(8) Uani 1 1 d . . .
C21 C -0.2338(4) 0.0632(4) 0.3230(3) 0.0498(11) Uani 1 1 d . . .
C22 C -0.1067(5) 0.1026(4) 0.3526(3) 0.0556(12) Uani 1 1 d . . .
H22 H -0.0809 0.1052 0.4133 0.067 Uiso 1 1 calc R . .
C23 C -0.0250(5) 0.1372(4) 0.2748(4) 0.0622(13) Uani 1 1 d . . .
H23 H 0.0631 0.1683 0.2753 0.075 Uiso 1 1 calc R . .
C24 C -0.0971(5) 0.1174(4) 0.1978(4) 0.0645(13) Uani 1 1 d . . .
H24 H -0.0661 0.1316 0.1375 0.077 Uiso 1 1 calc R . .
C25 C -0.2271(5) 0.0716(4) 0.2271(3) 0.0568(12) Uani 1 1 d . . .
H25 H -0.2966 0.0506 0.1889 0.068 Uiso 1 1 calc R . .
C26 C -0.3542(5) 0.0271(5) 0.3840(4) 0.0752(15) Uani 1 1 d . . .
H26A H -0.4037 -0.0357 0.3582 0.113 Uiso 1 1 calc R . .
H26B H -0.4189 0.106 0.3888 0.113 Uiso 1 1 calc R . .
H26C H -0.3172 -0.0123 0.4441 0.113 Uiso 1 1 calc R . .
C31 C 0.2414(4) -0.0490(3) 0.1933(2) 0.0350(8) Uani 1 1 d . . .
C32 C 0.3218(4) 0.0416(4) 0.2218(3) 0.0450(10) Uani 1 1 d . . .
H32 H 0.3327 0.0446 0.2843 0.054 Uiso 1 1 calc R . .
C33 C 0.3864(5) 0.1282(4) 0.1580(4) 0.0626(13) Uani 1 1 d . . .
H33 H 0.4388 0.19 0.1781 0.075 Uiso 1 1 calc R . .
C34 C 0.3736(6) 0.1235(5) 0.0662(4) 0.0743(15) Uani 1 1 d . . .
H34 H 0.4181 0.1809 0.0237 0.089 Uiso 1 1 calc R . .
C35 C 0.2948(5) 0.0337(5) 0.0369(3) 0.0704(14) Uani 1 1 d . . .
H35 H 0.2862 0.0304 -0.0258 0.084 Uiso 1 1 calc R . .
C36 C 0.2279(4) -0.0521(4) 0.0992(3) 0.0506(11) Uani 1 1 d . . .
H36 H 0.1738 -0.1119 0.0784 0.061 Uiso 1 1 calc R . .
C41 C 0.2572(4) -0.4251(3) 0.1221(2) 0.0358(8) Uani 1 1 d . . .
C42 C 0.1818(5) -0.5238(5) 0.1035(3) 0.0577(11) Uani 1 1 d . . .
H42 H 0.1317 -0.5685 0.1502 0.069 Uiso 1 1 calc R . .
C43 C 0.1792(5) -0.5578(5) 0.0157(4) 0.0715(14) Uani 1 1 d . . .
H43 H 0.1268 -0.6249 0.0041 0.086 Uiso 1 1 calc R . .
C44 C 0.2520(6) -0.4948(6) -0.0538(3) 0.0712(14) Uani 1 1 d . . .
H44 H 0.2493 -0.5176 -0.1127 0.085 Uiso 1 1 calc R . .
C45 C 0.3282(7) -0.3986(6) -0.0358(3) 0.0893(18) Uani 1 1 d . . .
H45 H 0.379 -0.355 -0.0826 0.107 Uiso 1 1 calc R . .
C46 C 0.3319(6) -0.3640(5) 0.0514(3) 0.0692(14) Uani 1 1 d . . .
H46 H 0.386 -0.298 0.0625 0.083 Uiso 1 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
Co1 0.0311(3) 0.0399(3) 0.0340(3) -0.0040(2) -0.0017(2) -0.0008(2)
Co2 0.0388(3) 0.0366(3) 0.0308(3) -0.0012(2) 0.0042(2) -0.0055(2)
Mn1 0.0331(3) 0.0394(3) 0.0416(4) -0.0072(3) 0.0047(3) 0.0021(2)
O1 0.094(3) 0.071(2) 0.101(3) 0.015(2) 0.058(2) 0.003(2)
O2 0.0563(19) 0.074(2) 0.067(2) -0.0301(18) -0.0152(16) 0.0006(16)
O3 0.0629(19) 0.075(2) 0.0337(16) -0.0180(15) -0.0078(14) 0.0002(16)
O4 0.052(2) 0.077(2) 0.092(3) 0.003(2) 0.0213(18) -0.0203(17)
O5 0.074(2) 0.060(2) 0.105(3) -0.012(2) 0.014(2) 0.0166(19)
O6 0.090(3) 0.135(3) 0.056(2) -0.034(2) -0.0201(19) -0.016(2)
O7 0.050(2) 0.099(3) 0.075(2) 0.0006(19) -0.0027(17) -0.0279(19)
O8 0.135(3) 0.087(3) 0.0375(19) -0.0135(18) 0.022(2) -0.020(2)
O9 0.087(2) 0.0408(19) 0.084(2) -0.0094(17) -0.0081(19) 0.0017(17)
C1 0.047(2) 0.054(3) 0.064(3) -0.008(2) 0.019(2) 0.007(2)
C2 0.028(2) 0.053(3) 0.056(3) -0.003(2) -0.0058(19) 0.0014(18)
C3 0.045(2) 0.035(2) 0.034(2) -0.0033(17) 0.0020(18) -0.0037(17)
C4 0.034(2) 0.054(3) 0.054(3) -0.006(2) -0.004(2) 0.000(2)
C5 0.039(2) 0.046(3) 0.053(3) -0.004(2) 0.0051(19) 0.001(2)
C6 0.041(2) 0.062(3) 0.053(3) -0.012(2) -0.005(2) -0.002(2)
C7 0.049(3) 0.051(2) 0.043(2) -0.0017(19) 0.011(2) -0.010(2)
C8 0.068(3) 0.046(3) 0.043(3) 0.002(2) 0.008(2) -0.009(2)
C9 0.055(3) 0.043(3) 0.039(2) -0.0043(19) 0.0011(19) -0.011(2)
C10 0.0290(18) 0.035(2) 0.0275(19) -0.0049(15) 0.0000(15) -0.0027(15)
C11 0.0301(18) 0.036(2) 0.0258(19) -0.0022(16) 0.0004(15) -0.0054(15)
C12 0.0311(19) 0.036(2) 0.0301(19) -0.0028(16) 0.0022(15) -0.0036(16)
C21 0.040(2) 0.048(2) 0.060(3) -0.016(2) 0.002(2) 0.0109(19)
C22 0.054(3) 0.048(3) 0.065(3) -0.024(2) -0.002(2) 0.012(2)
C23 0.049(3) 0.033(2) 0.103(4) -0.014(2) 0.006(3) 0.0010(19)
C24 0.065(3) 0.050(3) 0.068(3) 0.007(2) 0.017(3) 0.016(2)
C25 0.051(3) 0.054(3) 0.060(3) -0.011(2) -0.009(2) 0.017(2)
C26 0.058(3) 0.082(4) 0.081(4) -0.017(3) 0.013(3) 0.012(3)
C31 0.0300(19) 0.036(2) 0.037(2) -0.0032(17) 0.0032(16) 0.0036(16)
C32 0.042(2) 0.041(2) 0.052(2) -0.0065(19) 0.0043(19) -0.0031(18)
C33 0.049(3) 0.043(3) 0.095(4) -0.005(3) 0.019(3) -0.010(2)
C34 0.078(4) 0.056(3) 0.080(4) 0.016(3) 0.032(3) -0.009(3)
C35 0.083(4) 0.079(4) 0.040(3) 0.014(2) 0.016(2) -0.003(3)
C36 0.053(3) 0.060(3) 0.037(2) -0.001(2) 0.0050(19) -0.008(2)
C41 0.038(2) 0.036(2) 0.032(2) -0.0084(16) 0.0000(16) 0.0036(17)
C42 0.065(3) 0.066(3) 0.049(3) -0.023(2) 0.004(2) -0.017(2)
C43 0.074(3) 0.082(4) 0.066(3) -0.039(3) -0.011(3) -0.008(3)
C44 0.081(3) 0.090(4) 0.045(3) -0.031(3) -0.006(3) 0.009(3)
C45 0.131(5) 0.107(5) 0.041(3) -0.028(3) 0.029(3) -0.038(4)
C46 0.094(4) 0.082(3) 0.043(3) -0.023(2) 0.020(3) -0.038(3)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Co1 C4 1.801(5) . ?
Co1 C6 1.810(5) . ?
Co1 C5 1.819(4) . ?
Co1 C12 1.980(3) . ?
Co1 C11 2.011(3) . ?
Co1 Co2 2.4678(7) . ?
Co2 C7 1.792(5) . ?
Co2 C9 1.808(4) . ?
Co2 C8 1.826(5) . ?
Co2 C11 1.957(3) . ?
Co2 C12 1.967(3) . ?
Mn1 C1 1.769(5) . ?
Mn1 C2 1.799(5) . ?
Mn1 C3 1.958(4) . ?
Mn1 C24 2.129(4) . ?
Mn1 C23 2.132(4) . ?
Mn1 C22 2.145(4) . ?
Mn1 C25 2.149(4) . ?
Mn1 C21 2.182(4) . ?
Mn1 C10 2.207(3) . ?
O1 C1 1.157(5) . ?
O2 C2 1.148(5) . ?
O3 C3 1.192(4) . ?
O4 C4 1.129(5) . ?
O5 C5 1.128(5) . ?
O6 C6 1.131(5) . ?
O7 C7 1.137(5) . ?
O8 C8 1.125(5) . ?
O9 C9 1.132(5) . ?
C3 C10 1.431(5) . ?
C10 C11 1.454(5) . ?
C10 C31 1.502(5) . ?
C11 C12 1.346(5) . ?
C12 C41 1.473(5) . ?
C21 C25 1.401(6) . ?
C21 C22 1.405(6) . ?
C21 C26 1.499(6) . ?
C22 C23 1.407(7) . ?
C23 C24 1.374(7) . ?
C24 C25 1.416(6) . ?
C31 C32 1.379(5) . ?
C31 C36 1.394(5) . ?
C32 C33 1.387(6) . ?
C33 C34 1.363(7) . ?
C34 C35 1.369(7) . ?
C35 C36 1.382(6) . ?
C41 C42 1.365(5) . ?
C41 C46 1.373(6) . ?
C42 C43 1.387(6) . ?
C43 C44 1.360(7) . ?
C44 C45 1.347(7) . ?
C45 C46 1.379(6) . ?

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 Co1 C6 98.60(19) . . . . ?
C4 Co1 C5 97.75(18) . . . . ?
C6 Co1 C5 105.65(19) . . . . ?
C4 Co1 C12 102.68(16) . . . . ?
C6 Co1 C12 142.78(16) . . . . ?
C5 Co1 C12 101.33(17) . . . . ?
C4 Co1 C11 101.22(16) . . . . ?
C6 Co1 C11 106.62(16) . . . . ?
C5 Co1 C11 139.31(16) . . . . ?
C12 Co1 C11 39.41(14) . . . . ?
C4 Co1 Co2 150.43(13) . . . . ?
C6 Co1 Co2 98.48(13) . . . . ?
C5 Co1 Co2 100.63(13) . . . . ?
C12 Co1 Co2 51.05(10) . . . . ?
C11 Co1 Co2 50.56(10) . . . . ?
C7 Co2 C9 97.49(18) . . . . ?
C7 Co2 C8 101.96(19) . . . . ?
C9 Co2 C8 101.59(18) . . . . ?
C7 Co2 C11 104.11(16) . . . . ?
C9 Co2 C11 142.71(16) . . . . ?
C8 Co2 C11 103.16(16) . . . . ?
C7 Co2 C12 100.56(16) . . . . ?
C9 Co2 C12 106.48(16) . . . . ?
C8 Co2 C12 141.05(17) . . . . ?
C11 Co2 C12 40.13(14) . . . . ?
C7 Co2 Co1 151.62(13) . . . . ?
C9 Co2 Co1 96.13(13) . . . . ?
C8 Co2 Co1 99.51(14) . . . . ?
C11 Co2 Co1 52.53(10) . . . . ?
C12 Co2 Co1 51.54(10) . . . . ?
C1 Mn1 C2 92.3(2) . . . . ?
C1 Mn1 C3 86.10(18) . . . . ?
C2 Mn1 C3 113.64(16) . . . . ?
C1 Mn1 C24 150.03(18) . . . . ?
C2 Mn1 C24 95.48(19) . . . . ?
C3 Mn1 C24 116.62(18) . . . . ?
C1 Mn1 C23 136.4(2) . . . . ?
C2 Mn1 C23 129.9(2) . . . . ?
C3 Mn1 C23 85.88(17) . . . . ?
C24 Mn1 C23 37.62(18) . . . . ?
C1 Mn1 C22 98.96(19) . . . . ?
C2 Mn1 C22 154.23(17) . . . . ?
C3 Mn1 C22 90.31(16) . . . . ?
C24 Mn1 C22 63.81(18) . . . . ?
C23 Mn1 C22 38.40(18) . . . . ?
C1 Mn1 C25 112.48(19) . . . . ?
C2 Mn1 C25 91.05(17) . . . . ?
C3 Mn1 C25 148.99(17) . . . . ?
C24 Mn1 C25 38.65(17) . . . . ?
C23 Mn1 C25 63.44(18) . . . . ?
C22 Mn1 C25 63.24(17) . . . . ?
C1 Mn1 C21 87.06(17) . . . . ?
C2 Mn1 C21 120.71(16) . . . . ?
C3 Mn1 C21 125.41(16) . . . . ?
C24 Mn1 C21 64.13(17) . . . . ?
C23 Mn1 C21 63.80(16) . . . . ?
C22 Mn1 C21 37.90(15) . . . . ?
C25 Mn1 C21 37.73(16) . . . . ?
C1 Mn1 C10 103.16(16) . . . . ?
C2 Mn1 C10 77.33(14) . . . . ?
C3 Mn1 C10 39.63(14) . . . . ?
C24 Mn1 C10 106.78(15) . . . . ?
C23 Mn1 C10 97.36(15) . . . . ?
C22 Mn1 C10 121.75(15) . . . . ?
C25 Mn1 C10 142.93(16) . . . . ?
C21 Mn1 C10 159.33(15) . . . . ?
O1 C1 Mn1 175.1(4) . . . . ?
O2 C2 Mn1 178.0(4) . . . . ?
O3 C3 C10 141.1(4) . . . . ?
O3 C3 Mn1 139.2(3) . . . . ?
C10 C3 Mn1 79.6(2) . . . . ?
O4 C4 Co1 177.5(4) . . . . ?
O5 C5 Co1 177.1(4) . . . . ?
O6 C6 Co1 178.9(4) . . . . ?
O7 C7 Co2 177.5(4) . . . . ?
O8 C8 Co2 178.5(4) . . . . ?
O9 C9 Co2 179.4(4) . . . . ?
C3 C10 C11 116.4(3) . . . . ?
C3 C10 C31 117.8(3) . . . . ?
C11 C10 C31 116.5(3) . . . . ?
C3 C10 Mn1 60.77(19) . . . . ?
C11 C10 Mn1 122.1(2) . . . . ?
C31 C10 Mn1 111.7(2) . . . . ?
C12 C11 C10 146.7(3) . . . . ?
C12 C11 Co2 70.3(2) . . . . ?
C10 C11 Co2 138.2(2) . . . . ?
C12 C11 Co1 69.1(2) . . . . ?
C10 C11 Co1 125.3(2) . . . . ?
Co2 C11 Co1 76.90(12) . . . . ?
C11 C12 C41 145.4(3) . . . . ?
C11 C12 Co2 69.5(2) . . . . ?
C41 C12 Co2 134.3(3) . . . . ?
C11 C12 Co1 71.5(2) . . . . ?
C41 C12 Co1 130.6(2) . . . . ?
Co2 C12 Co1 77.41(13) . . . . ?
C25 C21 C22 106.7(4) . . . . ?
C25 C21 C26 128.0(4) . . . . ?
C22 C21 C26 125.2(4) . . . . ?
C25 C21 Mn1 69.8(2) . . . . ?
C22 C21 Mn1 69.6(2) . . . . ?
C26 C21 Mn1 127.9(3) . . . . ?
C21 C22 C23 108.4(4) . . . . ?
C21 C22 Mn1 72.5(2) . . . . ?
C23 C22 Mn1 70.3(2) . . . . ?
C24 C23 C22 108.7(4) . . . . ?
C24 C23 Mn1 71.1(3) . . . . ?
C22 C23 Mn1 71.3(2) . . . . ?
C23 C24 C25 107.5(4) . . . . ?
C23 C24 Mn1 71.3(3) . . . . ?
C25 C24 Mn1 71.4(2) . . . . ?
C21 C25 C24 108.7(4) . . . . ?
C21 C25 Mn1 72.4(2) . . . . ?
C24 C25 Mn1 69.9(2) . . . . ?
C32 C31 C36 118.4(4) . . . . ?
C32 C31 C10 120.6(3) . . . . ?
C36 C31 C10 120.9(3) . . . . ?
C31 C32 C33 120.7(4) . . . . ?
C34 C33 C32 120.4(4) . . . . ?
C33 C34 C35 119.6(4) . . . . ?
C34 C35 C36 120.8(4) . . . . ?
C35 C36 C31 120.0(4) . . . . ?
C42 C41 C46 117.5(4) . . . . ?
C42 C41 C12 121.5(3) . . . . ?
C46 C41 C12 121.0(3) . . . . ?
C41 C42 C43 120.6(4) . . . . ?
C44 C43 C42 121.1(5) . . . . ?
C45 C44 C43 118.7(4) . . . . ?
C44 C45 C46 120.8(5) . . . . ?
C41 C46 C45 121.4(5) . . . . ?