# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Thomas D McGrath'
_publ_contact_author_email       'TOM MCGRATH@BAYLOR.EDU'

_publ_section_title              
;
Ten Vertex {closo-2,1,10-FeC2B7} Clusters with
Intramolecular Imidate Linkages: Anchors for Supramolecular Construction
;
loop_
_publ_author_name
'Thomas D McGrath'
'Andreas Franken'
'F Gordon A Stone'

# Attachment 'B910146B.cif'

#==============================================================================
data_3
_database_code_depnum_ccdc_archive 'CCDC 733948'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H12 B7 Fe N O3'
_chemical_formula_weight         277.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   9.4771(4)
_cell_length_b                   11.8796(5)
_cell_length_c                   11.4239(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.450(2)
_cell_angle_gamma                90.00
_cell_volume                     1220.04(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      25.88

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7258
_exptl_absorpt_correction_T_max  0.8191
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(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  'Bruker-Nonius X8 APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20574
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         34.64
_reflns_number_total             4568
_reflns_number_gt                3556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 (Bruker, 2003)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2003)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2003)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2001)'

_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^)+(0.0312P)^2^+0.5526P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4568
_refine_ls_number_parameters     168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
O1 O 0.44271(11) 0.17569(8) 0.63260(9) 0.0184(2) Uani 1 1 d . . .
N1 N 0.43512(15) 0.00548(11) 0.71171(12) 0.0204(3) Uani 1 1 d . . .
C1 C 0.59633(15) 0.15936(11) 0.69683(13) 0.0157(3) Uani 1 1 d . . .
Fe2 Fe 0.65303(2) 0.018087(17) 0.781234(18) 0.01529(6) Uani 1 1 d . . .
C2 C 0.36313(16) 0.08737(12) 0.64727(13) 0.0182(3) Uani 1 1 d . . .
C3 C 0.20014(17) 0.09734(14) 0.58538(15) 0.0252(3) Uani 1 1 d . . .
H3A H 0.1498 0.0323 0.6069 0.038 Uiso 1 1 calc R . .
H3B H 0.1795 0.0998 0.4958 0.038 Uiso 1 1 calc R . .
H3C H 0.1637 0.1666 0.6126 0.038 Uiso 1 1 calc R . .
B3 B 0.71452(18) 0.11110(13) 0.63573(15) 0.0181(3) Uani 1 1 d . . .
H3 H 0.6844 0.0799 0.5384 0.022 Uiso 1 1 calc R . .
B4 B 0.71043(18) 0.25675(14) 0.69592(15) 0.0182(3) Uani 1 1 d . . .
H4 H 0.6759 0.3383 0.6458 0.022 Uiso 1 1 calc R . .
B5 B 0.67550(19) 0.19862(13) 0.83740(15) 0.0185(3) Uani 1 1 d . . .
H5 H 0.6150 0.2361 0.8978 0.022 Uiso 1 1 calc R . .
B6 B 0.86993(19) 0.04809(14) 0.75813(16) 0.0209(3) Uani 1 1 d . . .
H6 H 0.9247 -0.0312 0.7416 0.025 Uiso 1 1 calc R . .
B7 B 0.88290(19) 0.19193(15) 0.70187(17) 0.0220(3) Uani 1 1 d . . .
H7 H 0.9469 0.2237 0.6413 0.026 Uiso 1 1 calc R . .
B8 B 0.85522(19) 0.25242(15) 0.84245(16) 0.0222(3) Uani 1 1 d . . .
H8 H 0.8971 0.3324 0.8934 0.027 Uiso 1 1 calc R . .
B9 B 0.84119(19) 0.11079(14) 0.90322(16) 0.0213(3) Uani 1 1 d . . .
H9 H 0.8731 0.0807 1.0011 0.026 Uiso 1 1 calc R . .
C10 C 0.96284(17) 0.14951(13) 0.84050(15) 0.0247(3) Uani 1 1 d . . .
H10 H 1.0803 0.1478 0.8861 0.030 Uiso 1 1 calc R . .
O20 O 0.71496(14) -0.20007(9) 0.68894(12) 0.0307(3) Uani 1 1 d . . .
C20 C 0.68859(17) -0.11606(13) 0.72635(14) 0.0217(3) Uani 1 1 d . . .
O21 O 0.65987(14) -0.06972(11) 1.02262(10) 0.0307(3) Uani 1 1 d . . .
C21 C 0.65718(17) -0.03738(13) 0.92809(14) 0.0219(3) Uani 1 1 d . . .
H1 H 0.384(2) -0.047(2) 0.7217(19) 0.037(6) Uiso 1 1 d . . .

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
O1 0.0144(5) 0.0190(5) 0.0202(5) 0.0014(4) 0.0030(4) 0.0024(4)
N1 0.0189(6) 0.0201(6) 0.0219(6) 0.0007(5) 0.0059(5) -0.0028(5)
C1 0.0143(6) 0.0158(6) 0.0159(6) 0.0010(5) 0.0034(5) 0.0032(5)
Fe2 0.01644(11) 0.01448(9) 0.01478(11) 0.00126(7) 0.00469(8) 0.00211(7)
C2 0.0170(7) 0.0200(6) 0.0176(6) -0.0037(5) 0.0057(5) 0.0006(5)
C3 0.0157(7) 0.0284(8) 0.0302(8) -0.0056(6) 0.0051(6) 0.0010(6)
B3 0.0194(7) 0.0167(7) 0.0189(7) 0.0001(6) 0.0073(6) 0.0024(6)
B4 0.0180(7) 0.0182(7) 0.0187(7) 0.0009(6) 0.0064(6) 0.0012(6)
B5 0.0204(8) 0.0182(7) 0.0164(7) -0.0020(6) 0.0052(6) 0.0004(6)
B6 0.0190(8) 0.0205(7) 0.0233(8) 0.0020(6) 0.0070(6) 0.0037(6)
B7 0.0187(8) 0.0218(8) 0.0272(8) 0.0025(6) 0.0098(6) 0.0015(6)
B8 0.0180(8) 0.0216(7) 0.0241(8) -0.0003(6) 0.0027(6) -0.0005(6)
B9 0.0193(8) 0.0223(8) 0.0189(8) 0.0002(6) 0.0011(6) 0.0017(6)
C10 0.0153(7) 0.0255(7) 0.0296(8) 0.0020(6) 0.0019(6) 0.0015(5)
O20 0.0369(7) 0.0196(5) 0.0410(7) -0.0039(5) 0.0202(6) 0.0013(5)
C20 0.0232(7) 0.0203(7) 0.0229(7) 0.0028(5) 0.0090(6) 0.0003(5)
O21 0.0322(7) 0.0372(7) 0.0230(6) 0.0104(5) 0.0093(5) 0.0021(5)
C21 0.0199(7) 0.0228(7) 0.0219(7) 0.0017(6) 0.0051(6) 0.0016(5)

_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
O1 C2 1.3334(17) . ?
O1 C1 1.4210(16) . ?
N1 C2 1.2790(19) . ?
N1 Fe2 1.9698(13) . ?
N1 H1 0.82(2) . ?
C1 B4 1.586(2) . ?
C1 B3 1.602(2) . ?
C1 B5 1.611(2) . ?
C1 Fe2 1.9254(13) . ?
Fe2 C20 1.7833(15) . ?
Fe2 C21 1.7913(16) . ?
Fe2 B9 2.1821(17) . ?
Fe2 B6 2.1830(18) . ?
Fe2 B3 2.2218(17) . ?
Fe2 B5 2.2294(16) . ?
C2 C3 1.486(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
B3 B7 1.810(2) . ?
B3 B6 1.839(2) . ?
B3 B4 1.867(2) . ?
B3 H3 1.1200 . ?
B4 B7 1.788(2) . ?
B4 B8 1.798(2) . ?
B4 B5 1.881(2) . ?
B4 H4 1.1200 . ?
B5 B8 1.803(2) . ?
B5 B9 1.836(2) . ?
B5 H5 1.1200 . ?
B6 C10 1.609(2) . ?
B6 B7 1.843(2) . ?
B6 B9 1.914(3) . ?
B6 H6 1.1200 . ?
B7 C10 1.605(2) . ?
B7 B8 1.852(3) . ?
B7 H7 1.1200 . ?
B8 C10 1.597(2) . ?
B8 B9 1.841(2) . ?
B8 H8 1.1200 . ?
B9 C10 1.605(2) . ?
B9 H9 1.1200 . ?
C10 H10 1.0699 . ?
O20 C20 1.1440(18) . ?
O21 C21 1.1389(19) . ?

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
C2 O1 C1 110.82(11) . . ?
C2 N1 Fe2 118.32(11) . . ?
C2 N1 H1 115.7(16) . . ?
Fe2 N1 H1 126.0(15) . . ?
O1 C1 B4 119.10(11) . . ?
O1 C1 B3 124.57(12) . . ?
B4 C1 B3 71.69(10) . . ?
O1 C1 B5 123.56(12) . . ?
B4 C1 B5 72.06(10) . . ?
B3 C1 B5 111.63(12) . . ?
O1 C1 Fe2 117.10(9) . . ?
B4 C1 Fe2 123.80(10) . . ?
B3 C1 Fe2 77.49(8) . . ?
B5 C1 Fe2 77.59(8) . . ?
C20 Fe2 C21 92.87(7) . . ?
C20 Fe2 C1 131.05(6) . . ?
C21 Fe2 C1 135.20(7) . . ?
C20 Fe2 N1 94.64(6) . . ?
C21 Fe2 N1 93.39(6) . . ?
C1 Fe2 N1 76.91(6) . . ?
C20 Fe2 B9 117.93(7) . . ?
C21 Fe2 B9 79.41(7) . . ?
C1 Fe2 B9 85.53(6) . . ?
N1 Fe2 B9 146.77(6) . . ?
C20 Fe2 B6 79.25(7) . . ?
C21 Fe2 B6 115.53(7) . . ?
C1 Fe2 B6 85.49(6) . . ?
N1 Fe2 B6 150.56(6) . . ?
B9 Fe2 B6 52.00(7) . . ?
C20 Fe2 B3 93.32(6) . . ?
C21 Fe2 B3 161.88(7) . . ?
C1 Fe2 B3 44.73(6) . . ?
N1 Fe2 B3 103.06(6) . . ?
B9 Fe2 B3 82.65(6) . . ?
B6 Fe2 B3 49.34(6) . . ?
C20 Fe2 B5 161.70(7) . . ?
C21 Fe2 B5 96.46(7) . . ?
C1 Fe2 B5 44.90(6) . . ?
N1 Fe2 B5 100.46(6) . . ?
B9 Fe2 B5 49.19(6) . . ?
B6 Fe2 B5 82.53(6) . . ?
B3 Fe2 B5 73.33(6) . . ?
N1 C2 O1 116.80(13) . . ?
N1 C2 C3 128.26(14) . . ?
O1 C2 C3 114.93(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 B3 B7 105.90(12) . . ?
C1 B3 B6 108.46(12) . . ?
B7 B3 B6 60.68(9) . . ?
C1 B3 B4 53.76(8) . . ?
B7 B3 B4 58.19(9) . . ?
B6 B3 B4 101.67(11) . . ?
C1 B3 Fe2 57.78(7) . . ?
B7 B3 Fe2 110.91(10) . . ?
B6 B3 Fe2 64.23(7) . . ?
B4 B3 Fe2 98.31(9) . . ?
C1 B3 H3 123.9 . . ?
B7 B3 H3 120.3 . . ?
B6 B3 H3 120.7 . . ?
B4 B3 H3 130.1 . . ?
Fe2 B3 H3 122.2 . . ?
C1 B4 B7 107.61(12) . . ?
C1 B4 B8 107.10(12) . . ?
B7 B4 B8 62.18(10) . . ?
C1 B4 B3 54.55(9) . . ?
B7 B4 B3 59.32(9) . . ?
B8 B4 B3 102.57(11) . . ?
C1 B4 B5 54.60(9) . . ?
B7 B4 B5 102.51(11) . . ?
B8 B4 B5 58.64(9) . . ?
B3 B4 B5 90.35(10) . . ?
C1 B4 H4 123.0 . . ?
B7 B4 H4 120.5 . . ?
B8 B4 H4 120.9 . . ?
B3 B4 H4 130.6 . . ?
B5 B4 H4 130.8 . . ?
C1 B5 B8 105.77(12) . . ?
C1 B5 B9 108.16(11) . . ?
B8 B5 B9 60.76(9) . . ?
C1 B5 B4 53.34(9) . . ?
B8 B5 B4 58.40(9) . . ?
B9 B5 B4 101.55(11) . . ?
C1 B5 Fe2 57.51(7) . . ?
B8 B5 Fe2 110.69(10) . . ?
B9 B5 Fe2 64.06(7) . . ?
B4 B5 Fe2 97.62(8) . . ?
C1 B5 H5 124.2 . . ?
B8 B5 H5 120.2 . . ?
B9 B5 H5 120.8 . . ?
B4 B5 H5 130.4 . . ?
Fe2 B5 H5 122.6 . . ?
C10 B6 B3 107.36(12) . . ?
C10 B6 B7 54.91(10) . . ?
B3 B6 B7 58.88(9) . . ?
C10 B6 B9 53.37(10) . . ?
B3 B6 B9 101.59(11) . . ?
B7 B6 B9 89.12(11) . . ?
C10 B6 Fe2 114.43(11) . . ?
B3 B6 Fe2 66.43(8) . . ?
B7 B6 Fe2 111.27(10) . . ?
B9 B6 Fe2 63.98(7) . . ?
C10 B6 H6 122.1 . . ?
B3 B6 H6 121.1 . . ?
B7 B6 H6 129.5 . . ?
B9 B6 H6 132.4 . . ?
Fe2 B6 H6 112.8 . . ?
C10 B7 B4 108.24(13) . . ?
C10 B7 B3 108.89(12) . . ?
B4 B7 B3 62.49(9) . . ?
C10 B7 B6 55.09(9) . . ?
B4 B7 B6 104.56(12) . . ?
B3 B7 B6 60.43(9) . . ?
C10 B7 B8 54.44(10) . . ?
B4 B7 B8 59.17(9) . . ?
B3 B7 B8 102.69(12) . . ?
B6 B7 B8 90.80(11) . . ?
C10 B7 H7 122.4 . . ?
B4 B7 H7 119.9 . . ?
B3 B7 H7 119.9 . . ?
B6 B7 H7 129.5 . . ?
B8 B7 H7 131.1 . . ?
C10 B8 B4 108.15(12) . . ?
C10 B8 B5 109.23(12) . . ?
B4 B8 B5 62.97(9) . . ?
C10 B8 B9 55.12(10) . . ?
B4 B8 B9 104.61(11) . . ?
B5 B8 B9 60.52(9) . . ?
C10 B8 B7 54.87(10) . . ?
B4 B8 B7 58.65(9) . . ?
B5 B8 B7 103.08(11) . . ?
B9 B8 B7 91.11(11) . . ?
C10 B8 H8 122.3 . . ?
B4 B8 H8 120.0 . . ?
B5 B8 H8 119.6 . . ?
B9 B8 H8 129.5 . . ?
B7 B8 H8 131.0 . . ?
C10 B9 B5 107.23(12) . . ?
C10 B9 B8 54.69(10) . . ?
B5 B9 B8 58.72(9) . . ?
C10 B9 B6 53.54(9) . . ?
B5 B9 B6 101.78(11) . . ?
B8 B9 B6 88.97(11) . . ?
C10 B9 Fe2 114.63(11) . . ?
B5 B9 Fe2 66.75(7) . . ?
B8 B9 Fe2 111.24(9) . . ?
B6 B9 Fe2 64.02(7) . . ?
C10 B9 H9 122.1 . . ?
B5 B9 H9 121.0 . . ?
B8 B9 H9 129.7 . . ?
B6 B9 H9 132.3 . . ?
Fe2 B9 H9 112.6 . . ?
B8 C10 B9 70.19(11) . . ?
B8 C10 B7 70.69(11) . . ?
B9 C10 B7 110.42(12) . . ?
B8 C10 B6 110.35(12) . . ?
B9 C10 B6 73.09(11) . . ?
B7 C10 B6 70.00(11) . . ?
B8 C10 H10 125.4 . . ?
B9 C10 H10 124.1 . . ?
B7 C10 H10 125.4 . . ?
B6 C10 H10 124.3 . . ?
O20 C20 Fe2 177.30(14) . . ?
O21 C21 Fe2 178.13(14) . . ?

_diffrn_measured_fraction_theta_max 0.873
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.080

#==============================================================================

data_6
_database_code_depnum_ccdc_archive 'CCDC 733949'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C38 H26 B14 Co4 Fe2 N2 O18, 2(C4 H10 O)
;
_chemical_formula_sum            'C46 H46 B14 Co4 Fe2 N2 O20'
_chemical_formula_weight         1445.6

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 '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

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                   9.5889(14)
_cell_length_b                   27.343(4)
_cell_length_c                   23.776(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.028(2)
_cell_angle_gamma                90.00
_cell_volume                     6138.7(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    2352
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      23.41

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2904
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_T_max  0.9039
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(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  'Bruker-Nonius X8 APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23290
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5603
_reflns_number_gt                3600
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 (Bruker, 2003)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2003)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2003)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2001)'

_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^)+(0.0403P)^2^+6.5749P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5603
_refine_ls_number_parameters     410
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.014
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.73424(6) 0.23280(2) 0.22167(3) 0.02477(17) Uani 1 1 d . . .
C1 C 0.7586(4) -0.05929(16) 0.04038(19) 0.0277(10) Uani 1 1 d . . .
Co2 Co 0.88505(6) 0.26148(2) 0.15465(3) 0.02659(17) Uani 1 1 d . . .
Fe2 Fe 0.93393(7) -0.09395(2) 0.06465(3) 0.02655(18) Uani 1 1 d . . .
O2 O 0.7526(3) -0.01051(10) 0.06012(13) 0.0302(7) Uani 1 1 d . . .
C2 C 0.8753(4) 0.00293(15) 0.09184(18) 0.0241(10) Uani 1 1 d . . .
C3 C 0.8749(4) 0.05280(15) 0.11530(18) 0.0229(10) Uani 1 1 d . . .
B3 B 0.8039(6) -0.0740(2) -0.0192(2) 0.0365(14) Uani 1 1 d . . .
H3 H 0.8412 -0.0473 -0.0491 0.044 Uiso 1 1 calc R . .
N4 N 0.9738(4) -0.02890(12) 0.09913(15) 0.0265(9) Uani 1 1 d . . .
H4 H 1.0577 -0.0220 0.1191 0.032 Uiso 1 1 calc R . .
C4 C 0.7561(5) 0.08211(17) 0.1021(2) 0.0369(12) Uani 1 1 d . . .
H4A H 0.6752 0.0701 0.0771 0.044 Uiso 1 1 calc R . .
B4 B 0.6245(6) -0.0821(2) 0.0013(2) 0.0367(14) Uani 1 1 d . . .
H4B H 0.5234 -0.0615 -0.0122 0.044 Uiso 1 1 calc R . .
C5 C 0.7536(5) 0.12828(17) 0.1247(2) 0.0366(12) Uani 1 1 d . . .
H5 H 0.6708 0.1477 0.1150 0.044 Uiso 1 1 calc R . .
B5 B 0.7082(6) -0.10593(19) 0.0729(2) 0.0317(13) Uani 1 1 d . . .
H5A H 0.6709 -0.1041 0.1149 0.038 Uiso 1 1 calc R . .
C6 C 0.8693(4) 0.14692(14) 0.16114(17) 0.0220(10) Uani 1 1 d . . .
B6 B 0.8723(7) -0.1367(2) -0.0131(3) 0.0411(15) Uani 1 1 d . . .
H6 H 0.9652 -0.1475 -0.0331 0.049 Uiso 1 1 calc R . .
C7 C 0.9885(5) 0.11751(17) 0.1740(2) 0.0421(14) Uani 1 1 d . . .
H7 H 1.0692 0.1295 0.1992 0.051 Uiso 1 1 calc R . .
B7 B 0.6879(7) -0.1241(2) -0.0468(2) 0.0410(15) Uani 1 1 d . . .
H7A H 0.6380 -0.1247 -0.0930 0.049 Uiso 1 1 calc R . .
C8 C 0.9926(5) 0.07136(17) 0.1512(2) 0.0418(13) Uani 1 1 d . . .
H8 H 1.0761 0.0522 0.1601 0.050 Uiso 1 1 calc R . .
B8 B 0.6228(6) -0.1463(2) 0.0173(2) 0.0388(14) Uani 1 1 d . . .
H8A H 0.5213 -0.1648 0.0220 0.047 Uiso 1 1 calc R . .
C9 C 0.8684(4) 0.19568(15) 0.18537(19) 0.0246(10) Uani 1 1 d . . .
B9 B 0.8034(6) -0.15958(19) 0.0530(3) 0.0355(14) Uani 1 1 d . . .
H9 H 0.8423 -0.1886 0.0852 0.043 Uiso 1 1 calc R . .
C10 C 0.7389(5) -0.17233(17) -0.0124(2) 0.0402(13) Uani 1 1 d . . .
H10 H 0.7307 -0.2085 -0.0298 0.048 Uiso 1 1 calc R . .
C11 C 0.9414(4) 0.22473(14) 0.22682(18) 0.0223(10) Uani 1 1 d . . .
O21 O 1.0462(4) -0.14685(12) 0.16927(15) 0.0488(10) Uani 1 1 d . . .
C21 C 1.0017(5) -0.12611(17) 0.1286(2) 0.0349(12) Uani 1 1 d . . .
O22 O 1.2070(4) -0.10290(17) 0.02668(19) 0.0740(13) Uani 1 1 d . . .
C22 C 1.0991(6) -0.09902(19) 0.0413(2) 0.0436(13) Uani 1 1 d . . .
O31 O 0.6560(3) 0.15209(13) 0.29148(15) 0.0453(9) Uani 1 1 d . . .
C31 C 0.6877(5) 0.18448(18) 0.2661(2) 0.0308(11) Uani 1 1 d . . .
O32 O 0.4703(3) 0.23272(11) 0.13656(15) 0.0391(8) Uani 1 1 d . . .
C32 C 0.5709(5) 0.23361(15) 0.1699(2) 0.0277(10) Uani 1 1 d . . .
O33 O 0.7307(4) 0.32330(13) 0.29036(15) 0.0439(9) Uani 1 1 d . . .
C33 C 0.7282(5) 0.28819(18) 0.2647(2) 0.0329(11) Uani 1 1 d . . .
O41 O 1.1391(4) 0.24027(12) 0.10593(16) 0.0435(9) Uani 1 1 d . . .
C41 C 1.0409(6) 0.25004(16) 0.1238(2) 0.0317(12) Uani 1 1 d . . .
O42 O 0.9253(4) 0.36515(13) 0.18777(18) 0.0606(11) Uani 1 1 d . . .
C42 C 0.9111(5) 0.32585(19) 0.1745(2) 0.0394(13) Uani 1 1 d . . .
O43 O 0.6716(4) 0.26590(16) 0.04803(17) 0.0656(12) Uani 1 1 d . . .
C43 C 0.7545(6) 0.26474(19) 0.0885(2) 0.0420(13) Uani 1 1 d . . .
O1A O 1.2455(4) -0.01728(15) 0.17627(16) 0.0550(10) Uani 1 1 d . A .
C1A C 1.1566(17) -0.0475(5) 0.2577(5) 0.096(6) Uani 0.586(17) 1 d PD A 1
H1A1 H 1.1942 -0.0574 0.2971 0.144 Uiso 0.586(17) 1 calc PR A 1
H1A2 H 1.1120 -0.0756 0.2363 0.144 Uiso 0.586(17) 1 calc PR A 1
H1A3 H 1.0863 -0.0215 0.2580 0.144 Uiso 0.586(17) 1 calc PR A 1
C1X C 1.2359(18) -0.0036(8) 0.2732(11) 0.121(11) Uani 0.414(17) 1 d PD A 2
H1X1 H 1.1391 0.0090 0.2633 0.182 Uiso 0.414(17) 1 calc PR A 2
H1X2 H 1.3028 0.0238 0.2789 0.182 Uiso 0.414(17) 1 calc PR A 2
H1X3 H 1.2449 -0.0228 0.3085 0.182 Uiso 0.414(17) 1 calc PR A 2
C2A C 1.2632(9) -0.0308(4) 0.2328(3) 0.109(3) Uani 1 1 d D . .
H2A1 H 1.3374 -0.0564 0.2384 0.131 Uiso 1 1 calc R A 1
H2A2 H 1.3033 -0.0021 0.2553 0.131 Uiso 1 1 calc R A 1
C3A C 1.3667(8) 0.0057(4) 0.1627(3) 0.112(3) Uani 1 1 d . . .
H3A1 H 1.3430 0.0398 0.1508 0.134 Uiso 1 1 calc R A .
H3A2 H 1.4413 0.0067 0.1972 0.134 Uiso 1 1 calc R . .
C4A C 1.4185(10) -0.0182(3) 0.1195(5) 0.138(4) Uani 1 1 d . A .
H4A1 H 1.4463 -0.0515 0.1318 0.207 Uiso 1 1 calc R . .
H4A2 H 1.5010 -0.0005 0.1107 0.207 Uiso 1 1 calc R . .
H4A3 H 1.3448 -0.0195 0.0853 0.207 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 0.0213(3) 0.0228(3) 0.0291(3) 0.0021(3) 0.0014(3) 0.0028(2)
C1 0.027(3) 0.024(3) 0.029(3) -0.003(2) -0.003(2) -0.0002(19)
Co2 0.0271(4) 0.0214(3) 0.0305(4) 0.0040(3) 0.0029(3) 0.0016(3)
Fe2 0.0260(4) 0.0261(4) 0.0258(4) -0.0006(3) -0.0003(3) 0.0009(3)
O2 0.0261(18) 0.0216(17) 0.0377(19) -0.0068(14) -0.0086(15) 0.0015(13)
C2 0.024(3) 0.024(2) 0.022(2) 0.0025(18) -0.001(2) -0.0022(18)
C3 0.022(2) 0.022(2) 0.023(2) -0.0007(18) -0.0020(19) 0.0013(18)
B3 0.036(3) 0.043(4) 0.026(3) 0.004(3) -0.005(3) 0.001(3)
N4 0.021(2) 0.023(2) 0.034(2) -0.0017(16) 0.0003(17) -0.0012(15)
C4 0.025(3) 0.033(3) 0.044(3) -0.008(2) -0.015(2) 0.001(2)
B4 0.038(3) 0.034(3) 0.031(3) -0.003(2) -0.013(3) -0.001(2)
C5 0.024(3) 0.032(3) 0.049(3) -0.012(2) -0.008(2) 0.006(2)
B5 0.030(3) 0.030(3) 0.032(3) 0.001(2) -0.001(3) 0.001(2)
C6 0.025(2) 0.019(2) 0.022(2) 0.0022(18) 0.0022(19) 0.0015(18)
B6 0.046(4) 0.038(4) 0.037(3) -0.011(3) 0.001(3) 0.000(3)
C7 0.023(3) 0.028(3) 0.066(4) -0.015(3) -0.016(3) 0.001(2)
B7 0.056(4) 0.031(3) 0.031(3) -0.010(3) -0.005(3) -0.003(3)
C8 0.026(3) 0.029(3) 0.061(4) -0.013(2) -0.019(2) 0.007(2)
B8 0.038(4) 0.036(3) 0.038(3) -0.003(3) -0.006(3) -0.002(3)
C9 0.020(2) 0.021(2) 0.031(3) 0.0058(19) 0.002(2) -0.0006(17)
B9 0.039(4) 0.023(3) 0.042(3) 0.000(2) 0.000(3) -0.004(2)
C10 0.048(3) 0.025(3) 0.044(3) -0.009(2) 0.000(3) -0.002(2)
C11 0.020(2) 0.016(2) 0.031(3) 0.0040(19) 0.0040(19) -0.0021(16)
O21 0.055(2) 0.041(2) 0.042(2) 0.0111(18) -0.0154(19) 0.0024(17)
C21 0.029(3) 0.028(3) 0.044(3) -0.008(2) -0.002(2) 0.003(2)
O22 0.043(3) 0.112(4) 0.072(3) -0.012(3) 0.024(2) 0.005(2)
C22 0.043(4) 0.049(3) 0.038(3) -0.005(3) 0.004(3) 0.001(3)
O31 0.040(2) 0.043(2) 0.054(2) 0.0199(19) 0.0130(19) 0.0037(17)
C31 0.019(3) 0.036(3) 0.036(3) 0.004(2) 0.002(2) 0.006(2)
O32 0.027(2) 0.042(2) 0.045(2) 0.0044(17) -0.0042(17) 0.0043(15)
C32 0.028(3) 0.022(3) 0.035(3) -0.002(2) 0.011(2) 0.000(2)
O33 0.050(2) 0.036(2) 0.044(2) -0.0079(18) 0.0024(18) 0.0120(17)
C33 0.026(3) 0.038(3) 0.033(3) 0.008(2) 0.000(2) 0.011(2)
O41 0.037(2) 0.040(2) 0.057(2) -0.0112(18) 0.019(2) -0.0067(16)
C41 0.038(3) 0.022(3) 0.033(3) 0.001(2) 0.000(2) -0.007(2)
O42 0.085(3) 0.023(2) 0.077(3) -0.001(2) 0.024(2) -0.0048(19)
C42 0.043(3) 0.031(3) 0.047(3) 0.008(2) 0.013(3) 0.005(2)
O43 0.046(3) 0.107(4) 0.039(2) 0.017(2) -0.005(2) 0.005(2)
C43 0.037(3) 0.046(3) 0.043(3) 0.012(3) 0.007(3) 0.002(2)
O1A 0.028(2) 0.083(3) 0.049(3) 0.007(2) -0.0078(18) -0.0065(19)
C1A 0.155(16) 0.078(11) 0.064(9) 0.010(7) 0.041(10) -0.007(9)
C1X 0.043(12) 0.12(2) 0.21(3) -0.085(18) 0.062(14) 0.007(10)
C2A 0.088(7) 0.166(10) 0.065(6) -0.002(6) -0.009(5) -0.031(7)
C3A 0.044(5) 0.215(11) 0.070(5) 0.030(6) -0.012(4) 0.000(6)
C4A 0.137(9) 0.111(7) 0.186(10) 0.070(7) 0.084(8) 0.069(6)

_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 C31 1.796(5) . ?
Co1 C32 1.816(5) . ?
Co1 C33 1.834(5) . ?
Co1 C9 1.954(4) . ?
Co1 C11 1.981(4) . ?
Co1 Co2 2.4594(9) . ?
C1 O2 1.419(5) . ?
C1 B4 1.578(7) . ?
C1 B3 1.604(7) . ?
C1 B5 1.608(7) . ?
C1 Fe2 1.929(4) . ?
Co2 C41 1.803(6) . ?
Co2 C42 1.828(5) . ?
Co2 C43 1.834(6) . ?
Co2 C9 1.959(4) . ?
Co2 C11 1.981(4) . ?
Fe2 C22 1.772(6) . ?
Fe2 C21 1.779(5) . ?
Fe2 N4 1.968(3) . ?
Fe2 B9 2.178(5) . ?
Fe2 B6 2.179(6) . ?
Fe2 B3 2.227(5) . ?
Fe2 B5 2.231(6) . ?
O2 C2 1.334(5) . ?
C2 N4 1.274(5) . ?
C2 C3 1.474(6) . ?
C3 C4 1.383(6) . ?
C3 C8 1.388(6) . ?
B3 B7 1.814(8) . ?
B3 B6 1.831(8) . ?
B3 B4 1.881(8) . ?
B3 H3 1.1200 . ?
N4 H4 0.8800 . ?
C4 C5 1.373(6) . ?
C4 H4A 0.9500 . ?
B4 B8 1.797(8) . ?
B4 B7 1.798(8) . ?
B4 B5 1.869(8) . ?
B4 H4B 1.1200 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9500 . ?
B5 B8 1.807(8) . ?
B5 B9 1.833(8) . ?
B5 H5A 1.1200 . ?
C6 C7 1.387(6) . ?
C6 C9 1.453(6) . ?
B6 C10 1.610(8) . ?
B6 B7 1.842(9) . ?
B6 B9 1.912(9) . ?
B6 H6 1.1200 . ?
C7 C8 1.377(6) . ?
C7 H7 0.9500 . ?
B7 C10 1.585(7) . ?
B7 B8 1.847(9) . ?
B7 H7A 1.1200 . ?
C8 H8 0.9500 . ?
B8 C10 1.586(8) . ?
B8 B9 1.827(8) . ?
B8 H8A 1.1200 . ?
C9 C11 1.361(6) . ?
B9 C10 1.607(7) . ?
B9 H9 1.1200 . ?
C10 H10 1.0699 . ?
C11 C11 1.430(8) 2_755 ?
O21 C21 1.137(5) . ?
O22 C22 1.152(6) . ?
O31 C31 1.142(5) . ?
O32 C32 1.138(5) . ?
O33 C33 1.136(5) . ?
O41 C41 1.130(5) . ?
O42 C42 1.121(5) . ?
O43 C43 1.137(6) . ?
O1A C2A 1.375(8) . ?
O1A C3A 1.407(8) . ?
C1A C2A 1.347(14) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C1X C2A 1.277(18) . ?
C1X H1X1 0.9800 . ?
C1X H1X2 0.9800 . ?
C1X H1X3 0.9800 . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.380(10) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?

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
C31 Co1 C32 97.7(2) . . ?
C31 Co1 C33 104.1(2) . . ?
C32 Co1 C33 105.11(19) . . ?
C31 Co1 C9 97.36(19) . . ?
C32 Co1 C9 105.29(19) . . ?
C33 Co1 C9 139.68(19) . . ?
C31 Co1 C11 103.37(18) . . ?
C32 Co1 C11 141.31(19) . . ?
C33 Co1 C11 100.73(19) . . ?
C9 Co1 C11 40.46(17) . . ?
C31 Co1 Co2 148.24(14) . . ?
C32 Co1 Co2 95.29(14) . . ?
C33 Co1 Co2 100.21(15) . . ?
C9 Co1 Co2 51.14(12) . . ?
C11 Co1 Co2 51.62(12) . . ?
O2 C1 B4 119.4(4) . . ?
O2 C1 B3 124.1(4) . . ?
B4 C1 B3 72.5(4) . . ?
O2 C1 B5 123.6(4) . . ?
B4 C1 B5 71.8(3) . . ?
B3 C1 B5 112.1(4) . . ?
O2 C1 Fe2 116.5(3) . . ?
B4 C1 Fe2 124.0(3) . . ?
B3 C1 Fe2 77.6(3) . . ?
B5 C1 Fe2 77.6(3) . . ?
C41 Co2 C42 100.7(2) . . ?
C41 Co2 C43 98.6(2) . . ?
C42 Co2 C43 102.6(2) . . ?
C41 Co2 C9 96.86(19) . . ?
C42 Co2 C9 143.5(2) . . ?
C43 Co2 C9 106.1(2) . . ?
C41 Co2 C11 98.27(19) . . ?
C42 Co2 C11 105.1(2) . . ?
C43 Co2 C11 144.1(2) . . ?
C9 Co2 C11 40.41(16) . . ?
C41 Co2 Co1 146.18(15) . . ?
C42 Co2 Co1 102.06(16) . . ?
C43 Co2 Co1 100.39(16) . . ?
C9 Co2 Co1 50.96(13) . . ?
C11 Co2 Co1 51.64(12) . . ?
C22 Fe2 C21 90.9(2) . . ?
C22 Fe2 C1 136.4(2) . . ?
C21 Fe2 C1 131.9(2) . . ?
C22 Fe2 N4 94.7(2) . . ?
C21 Fe2 N4 94.29(18) . . ?
C1 Fe2 N4 77.09(16) . . ?
C22 Fe2 B9 114.9(2) . . ?
C21 Fe2 B9 79.5(2) . . ?
C1 Fe2 B9 85.1(2) . . ?
N4 Fe2 B9 149.72(19) . . ?
C22 Fe2 B6 79.5(2) . . ?
C21 Fe2 B6 117.7(2) . . ?
C1 Fe2 B6 85.2(2) . . ?
N4 Fe2 B6 147.36(19) . . ?
B9 Fe2 B6 52.1(2) . . ?
C22 Fe2 B3 97.5(2) . . ?
C21 Fe2 B3 161.9(2) . . ?
C1 Fe2 B3 44.7(2) . . ?
N4 Fe2 B3 100.91(18) . . ?
B9 Fe2 B3 82.4(2) . . ?
B6 Fe2 B3 49.1(2) . . ?
C22 Fe2 B5 161.7(2) . . ?
C21 Fe2 B5 93.9(2) . . ?
C1 Fe2 B5 44.76(18) . . ?
N4 Fe2 B5 102.54(17) . . ?
B9 Fe2 B5 49.1(2) . . ?
B6 Fe2 B5 82.6(2) . . ?
B3 Fe2 B5 73.4(2) . . ?
C2 O2 C1 111.3(3) . . ?
N4 C2 O2 116.7(4) . . ?
N4 C2 C3 129.2(4) . . ?
O2 C2 C3 114.1(3) . . ?
C4 C3 C8 118.5(4) . . ?
C4 C3 C2 120.4(4) . . ?
C8 C3 C2 121.1(4) . . ?
C1 B3 B7 105.4(4) . . ?
C1 B3 B6 108.2(4) . . ?
B7 B3 B6 60.7(3) . . ?
C1 B3 B4 53.2(3) . . ?
B7 B3 B4 58.2(3) . . ?
B6 B3 B4 101.5(4) . . ?
C1 B3 Fe2 57.7(2) . . ?
B7 B3 Fe2 110.6(3) . . ?
B6 B3 Fe2 64.1(2) . . ?
B4 B3 Fe2 97.7(3) . . ?
C1 B3 H3 124.2 . . ?
B7 B3 H3 120.4 . . ?
B6 B3 H3 120.8 . . ?
B4 B3 H3 130.4 . . ?
Fe2 B3 H3 122.5 . . ?
C2 N4 Fe2 118.4(3) . . ?
C2 N4 H4 120.8 . . ?
Fe2 N4 H4 120.8 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C1 B4 B8 107.4(4) . . ?
C1 B4 B7 107.2(4) . . ?
B8 B4 B7 61.8(3) . . ?
C1 B4 B5 54.8(3) . . ?
B8 B4 B5 59.0(3) . . ?
B7 B4 B5 102.6(4) . . ?
C1 B4 B3 54.4(3) . . ?
B8 B4 B3 102.3(4) . . ?
B7 B4 B3 59.0(3) . . ?
B5 B4 B3 90.6(3) . . ?
C1 B4 H4B 123.0 . . ?
B8 B4 H4B 120.9 . . ?
B7 B4 H4B 120.8 . . ?
B5 B4 H4B 130.4 . . ?
B3 B4 H4B 130.7 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 B5 B8 105.6(4) . . ?
C1 B5 B9 107.8(4) . . ?
B8 B5 B9 60.3(3) . . ?
C1 B5 B4 53.4(3) . . ?
B8 B5 B4 58.5(3) . . ?
B9 B5 B4 101.4(4) . . ?
C1 B5 Fe2 57.6(2) . . ?
B8 B5 Fe2 110.4(3) . . ?
B9 B5 Fe2 63.9(2) . . ?
B4 B5 Fe2 97.9(3) . . ?
C1 B5 H5A 124.3 . . ?
B8 B5 H5A 120.4 . . ?
B9 B5 H5A 121.2 . . ?
B4 B5 H5A 130.1 . . ?
Fe2 B5 H5A 122.5 . . ?
C5 C6 C7 117.7(4) . . ?
C5 C6 C9 121.9(4) . . ?
C7 C6 C9 120.4(4) . . ?
C10 B6 B3 107.1(4) . . ?
C10 B6 B7 54.1(3) . . ?
B3 B6 B7 59.2(3) . . ?
C10 B6 B9 53.5(3) . . ?
B3 B6 B9 101.7(4) . . ?
B7 B6 B9 88.6(4) . . ?
C10 B6 Fe2 114.5(4) . . ?
B3 B6 Fe2 66.8(2) . . ?
B7 B6 Fe2 111.5(3) . . ?
B9 B6 Fe2 63.9(2) . . ?
C10 B6 H6 122.4 . . ?
B3 B6 H6 120.9 . . ?
B7 B6 H6 129.7 . . ?
B9 B6 H6 132.5 . . ?
Fe2 B6 H6 112.5 . . ?
C8 C7 C6 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C10 B7 B4 108.1(4) . . ?
C10 B7 B3 109.1(4) . . ?
B4 B7 B3 62.8(3) . . ?
C10 B7 B6 55.4(3) . . ?
B4 B7 B6 104.3(4) . . ?
B3 B7 B6 60.1(3) . . ?
C10 B7 B8 54.4(3) . . ?
B4 B7 B8 59.1(3) . . ?
B3 B7 B8 103.0(4) . . ?
B6 B7 B8 90.9(4) . . ?
C10 B7 H7A 122.3 . . ?
B4 B7 H7A 120.0 . . ?
B3 B7 H7A 119.8 . . ?
B6 B7 H7A 129.6 . . ?
B8 B7 H7A 131.0 . . ?
C7 C8 C3 120.1(4) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C10 B8 B4 108.1(4) . . ?
C10 B8 B5 109.6(4) . . ?
B4 B8 B5 62.5(3) . . ?
C10 B8 B9 55.6(3) . . ?
B4 B8 B9 104.4(4) . . ?
B5 B8 B9 60.6(3) . . ?
C10 B8 B7 54.3(3) . . ?
B4 B8 B7 59.1(3) . . ?
B5 B8 B7 103.1(4) . . ?
B9 B8 B7 91.1(4) . . ?
C10 B8 H8A 122.2 . . ?
B4 B8 H8A 120.2 . . ?
B5 B8 H8A 119.6 . . ?
B9 B8 H8A 129.3 . . ?
B7 B8 H8A 131.0 . . ?
C11 C9 C6 141.7(4) . . ?
C11 C9 Co1 70.9(3) . . ?
C6 C9 Co1 134.6(3) . . ?
C11 C9 Co2 70.7(2) . . ?
C6 C9 Co2 133.5(3) . . ?
Co1 C9 Co2 77.90(15) . . ?
C10 B9 B8 54.5(3) . . ?
C10 B9 B5 107.4(4) . . ?
B8 B9 B5 59.2(3) . . ?
C10 B9 B6 53.6(3) . . ?
B8 B9 B6 89.3(4) . . ?
B5 B9 B6 102.1(4) . . ?
C10 B9 Fe2 114.7(3) . . ?
B8 B9 Fe2 111.9(3) . . ?
B5 B9 Fe2 67.0(2) . . ?
B6 B9 Fe2 64.0(2) . . ?
C10 B9 H9 122.2 . . ?
B8 B9 H9 129.3 . . ?
B5 B9 H9 120.8 . . ?
B6 B9 H9 132.2 . . ?
Fe2 B9 H9 112.4 . . ?
B7 C10 B8 71.3(4) . . ?
B7 C10 B9 110.5(4) . . ?
B8 C10 B9 69.8(4) . . ?
B7 C10 B6 70.4(4) . . ?
B8 C10 B6 110.7(4) . . ?
B9 C10 B6 72.9(4) . . ?
B7 C10 H10 125.0 . . ?
B8 C10 H10 125.2 . . ?
B9 C10 H10 124.5 . . ?
B6 C10 H10 124.1 . . ?
C9 C11 C11 142.6(3) . 2_755 ?
C9 C11 Co2 68.9(2) . . ?
C11 C11 Co2 136.6(3) 2_755 . ?
C9 C11 Co1 68.7(2) . . ?
C11 C11 Co1 133.8(4) 2_755 . ?
Co2 C11 Co1 76.74(15) . . ?
O21 C21 Fe2 179.2(5) . . ?
O22 C22 Fe2 178.9(5) . . ?
O31 C31 Co1 175.9(4) . . ?
O32 C32 Co1 177.6(4) . . ?
O33 C33 Co1 176.4(4) . . ?
O41 C41 Co2 176.0(4) . . ?
O42 C42 Co2 178.3(5) . . ?
O43 C43 Co2 178.3(5) . . ?
C2A O1A C3A 112.2(5) . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
C2A C1X H1X1 109.5 . . ?
C2A C1X H1X2 109.5 . . ?
H1X1 C1X H1X2 109.5 . . ?
C2A C1X H1X3 109.5 . . ?
H1X1 C1X H1X3 109.5 . . ?
H1X2 C1X H1X3 109.5 . . ?
C1X C2A C1A 66.1(11) . . ?
C1X C2A O1A 124.9(17) . . ?
C1A C2A O1A 123.2(9) . . ?
C1X C2A H2A1 123.1 . . ?
C1A C2A H2A1 106.5 . . ?
O1A C2A H2A1 106.5 . . ?
C1X C2A H2A2 40.8 . . ?
C1A C2A H2A2 106.5 . . ?
O1A C2A H2A2 106.5 . . ?
H2A1 C2A H2A2 106.5 . . ?
C4A C3A O1A 112.2(9) . . ?
C4A C3A H3A1 109.2 . . ?
O1A C3A H3A1 109.2 . . ?
C4A C3A H3A2 109.2 . . ?
O1A C3A H3A2 109.2 . . ?
H3A1 C3A H3A2 107.9 . . ?
C3A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.089

#(END)=======================================