# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_am7
_audit_creation_date             2013-06-06
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H9 Co0.84 Mn0.16 N O5'
_chemical_formula_sum            'C13 H9 Co0.84 Mn0.16 N O5'
_chemical_formula_weight         317.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 Cl Co'
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'
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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   20.400(9)
_cell_length_b                   9.284(9)
_cell_length_c                   7.130(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.70(4)
_cell_angle_gamma                90
_cell_volume                     1279.1(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.1987
_cell_measurement_theta_min      2.9957
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             643
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6085
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        29.500
_diffrn_reflns_theta_max         30.446
_diffrn_reflns_theta_min         3.604
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    2.00   30.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       11.0058  -57.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   31.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       11.0058  -38.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega   16.00   80.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       11.0058   57.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
  4 omega  -58.00   38.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       11.0058  -57.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   28.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9433  -99.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega  -98.00  -72.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9433  178.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  -98.00  -69.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9433  178.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
  8 omega  -79.00  -53.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9433  178.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   35.00   98.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       11.0058  178.0000  120.0000 63

#__ type_ start__ end____ width___ exp.time_
 10 omega  -12.00   84.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       11.0058   38.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
 11 omega  -59.00   38.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       11.0058  -57.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
 12 omega  -20.00   85.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       11.0058   77.0000 -120.0000 105

#__ type_ start__ end____ width___ exp.time_
 13 omega  -59.00  -26.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9433  111.0000 -109.0000 33
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0109112000
_diffrn_orient_matrix_UB_12      0.0757085000
_diffrn_orient_matrix_UB_13      0.0047503000
_diffrn_orient_matrix_UB_21      0.0941831000
_diffrn_orient_matrix_UB_22      -0.0051815000
_diffrn_orient_matrix_UB_23      -0.0102884000
_diffrn_orient_matrix_UB_31      -0.0286702000
_diffrn_orient_matrix_UB_32      0.0118316000
_diffrn_orient_matrix_UB_33      -0.0350416000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5936 7577 7936
2 0.4064 7579 7936

_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4176
_reflns_number_total             6085
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2\s(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.562
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         6085
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[\s^2^(Fo^2^)+(0.0739P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1448
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Co1, Mn1}
3. Uiso/Uaniso restraints and constraints
Uanis(Co1) = Uanis(Mn1)
4. Others
 Fixed Sof: Co1(0.42) Mn1(0.08)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.0000 0.0000 0.0121(2) Uani 0.84 2 d S . P A 1
Mn1 Mn 0.0000 0.0000 0.0000 0.0121(2) Uani 0.16 2 d S . P A 2
O1 O 0.0000 0.1180(4) 0.2500 0.0200(8) Uani 1 2 d S T P . .
N2 N 0.0000 0.2605(5) 0.2500 0.0240(10) Uani 1 2 d S T P A .
C3 C -0.0597(3) 0.3298(5) 0.1716(7) 0.0355(11) Uani 1 1 d . . . . .
H3 H -0.1015 0.2774 0.1171 0.043 Uiso 1 1 calc R U . A .
C4 C -0.0604(3) 0.4795(5) 0.1702(8) 0.0410(12) Uani 1 1 d . . . . .
H4 H -0.1025 0.5305 0.1140 0.049 Uiso 1 1 calc R U . . .
C5 C 0.0000 0.5519(8) 0.2500 0.0398(17) Uani 1 2 d S T P . .
H5 H 0.0000 0.6542 0.2500 0.048 Uiso 1 2 calc R U P . .
O6 O 0.07385(16) 0.1453(3) -0.0317(4) 0.0195(6) Uani 1 1 d . . . . .
O7 O 0.08434(14) 0.1207(3) -0.3317(4) 0.0201(7) Uani 1 1 d . . . . .
C7 C 0.10695(19) 0.1502(4) -0.1514(6) 0.0174(8) Uani 1 1 d . . . . .
C8 C 0.18134(19) 0.2018(4) -0.0735(6) 0.0186(8) Uani 1 1 d . . . . .
C9 C 0.2107(3) 0.2421(7) 0.1221(7) 0.0354(13) Uani 1 1 d . . . . .
H9 H 0.1840 0.2365 0.2092 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2214(3) 0.2095(7) -0.1937(7) 0.0374(13) Uani 1 1 d . . . . .
H10 H 0.2026 0.1814 -0.3284 0.045 Uiso 1 1 calc R U . . .

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 0.0095(3) 0.0130(3) 0.0127(3) 0.0005(3) 0.0021(2) -0.0002(4)
Mn1 0.0095(3) 0.0130(3) 0.0127(3) 0.0005(3) 0.0021(2) -0.0002(4)
O1 0.026(2) 0.0182(19) 0.0168(19) 0.000 0.0082(17) 0.000
N2 0.036(3) 0.017(2) 0.022(3) 0.000 0.014(2) 0.000
C3 0.037(3) 0.033(2) 0.038(3) -0.002(2) 0.014(2) -0.001(2)
C4 0.046(3) 0.028(3) 0.049(3) 0.002(2) 0.015(3) 0.012(2)
C5 0.055(5) 0.020(3) 0.044(4) 0.000 0.016(4) 0.000
O6 0.0165(14) 0.0202(16) 0.0228(14) -0.0012(11) 0.0075(11) -0.0018(13)
O7 0.0161(14) 0.0239(16) 0.0191(14) -0.0047(11) 0.0041(11) -0.0076(13)
C7 0.0158(17) 0.0140(17) 0.022(2) 0.0019(15) 0.0053(16) 0.0000(13)
C8 0.0152(18) 0.0204(19) 0.0184(19) -0.0009(16) 0.0032(15) -0.0052(14)
C9 0.019(2) 0.068(4) 0.021(2) -0.008(2) 0.0083(18) -0.013(3)
C10 0.023(3) 0.069(4) 0.019(2) -0.011(2) 0.0064(19) -0.013(3)

_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 O1 2.092(2) 5 ?
Co1 O1 2.092(2) . ?
Co1 O6 2.088(3) . ?
Co1 O6 2.088(3) 5 ?
Co1 O7 2.081(3) 2_554 ?
Co1 O7 2.081(3) 6_556 ?
O1 Co1 2.092(2) 2 ?
O1 Mn1 2.092(2) 2 ?
O1 N2 1.323(6) . ?
N2 C3 1.331(6) . ?
N2 C3 1.331(6) 2 ?
C3 H3 0.9500 . ?
C3 C4 1.390(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(7) . ?
C5 C4 1.357(7) 2 ?
C5 H5 0.9500 . ?
O6 C7 1.247(5) . ?
O7 Co1 2.081(3) 2_554 ?
O7 Mn1 2.081(3) 2_554 ?
O7 C7 1.249(5) . ?
C7 C8 1.517(5) . ?
C8 C9 1.381(6) . ?
C8 C10 1.362(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(6) 7 ?
C10 C9 1.388(6) 7 ?
C10 H10 0.9500 . ?

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
O1 Co1 O1 180.0 . 5 ?
O6 Co1 O1 87.20(11) 5 5 ?
O6 Co1 O1 92.80(11) . 5 ?
O6 Co1 O1 92.80(11) 5 . ?
O6 Co1 O1 87.20(11) . . ?
O6 Co1 O6 180.0 . 5 ?
O7 Co1 O1 89.07(11) 2_554 . ?
O7 Co1 O1 90.93(11) 6_556 . ?
O7 Co1 O1 89.07(11) 6_556 5 ?
O7 Co1 O1 90.93(11) 2_554 5 ?
O7 Co1 O6 94.69(12) 6_556 5 ?
O7 Co1 O6 85.31(12) 2_554 5 ?
O7 Co1 O6 85.31(12) 6_556 . ?
O7 Co1 O6 94.69(12) 2_554 . ?
O7 Co1 O7 180.00(18) 6_556 2_554 ?
Co1 O1 Co1 116.87(18) . 2 ?
N2 O1 Co1 121.57(9) . . ?
N2 O1 Co1 121.57(9) . 2 ?
N2 O1 Mn1 121.57(9) . 2 ?
O1 N2 C3 118.9(3) . . ?
O1 N2 C3 118.9(3) . 2 ?
C3 N2 C3 122.1(6) . 2 ?
N2 C3 H3 120.2 . . ?
N2 C3 C4 119.5(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C4 120.7(7) . 2 ?
C4 C5 H5 119.7 . . ?
C4 C5 H5 119.7 2 . ?
C7 O6 Co1 131.7(3) . . ?
C7 O7 Co1 132.5(2) . 2_554 ?
C7 O7 Mn1 132.5(2) . 2_554 ?
O6 C7 O7 126.4(4) . . ?
O6 C7 C8 117.3(3) . . ?
O7 C7 C8 116.2(3) . . ?
C9 C8 C7 121.0(4) . . ?
C10 C8 C7 121.2(4) . . ?
C10 C8 C9 117.8(4) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(4) . 7 ?
C10 C9 H9 119.4 7 . ?
C8 C10 C9 121.0(4) . 7 ?
C8 C10 H10 119.5 . . ?
C9 C10 H10 119.5 7 . ?

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_scale_group_code
-9 0 -9 26.4947 82.445 1
-9 0 -7 118.168 81.8633 1
-9 0 -5 39.7218 79.7107 1
-9 0 -3 -4.76388 85.934 1
-9 0 -1 43.3162 45.9538 1
-9 0 1 -2.33239 49.3378 1
-9 0 3 27.7145 53.1109 1
-9 0 5 -33.387 57.6298 1
-9 0 7 20.4017 59.5505 1
-9 0 9 -65.0981 78.2269 1
-9 -1 -10 7.30989 84.5893 1
-9 -1 -8 46.0551 45.2479 1
-9 1 -6 122.713 51.4372 1
-9 1 -4 88.8305 47.7744 1
-9 -1 -2 65.4551 46.4891 1
-9 1 0 117.763 31.6334 1
-9 1 2 24.4909 32.2914 1
-9 1 4 117.035 33.2731 1
-9 -1 6 14.8383 32.2549 1
-9 1 8 -3.48276 45.8871 1
-9 -1 10 -4.52235 56.1095 1
-9 -2 -11 116.426 89.9956 1
-9 -2 -9 86.3756 52.1173 1
-9 -2 -7 23.3291 50.0833 1
-9 2 -5 99.1241 50.143 1
-9 2 -3 33.07 49.2864 1
-9 -2 -1 71.7517 46.2803 1
-9 -2 1 17.3217 37.2357 1
-9 2 3 123.271 39.1948 1
-9 -2 5 71.1021 38.7177 1
-9 2 7 44.3342 37.0386 1
-9 2 9 -85.7428 61.5689 1
-9 -3 -10 -32.5986 56.5015 1
-9 -3 -8 -40.4687 53.4894 1
-9 -3 -6 100.121 52.1072 1
-9 -3 -4 59.5973 42.7927 1
-9 -3 -2 15.8584 60.4616 1
-9 3 0 72.5411 50.4657 1
-9 3 2 113.01 39.2663 1
-9 3 4 -72.5196 55.3771 1
-9 3 6 -19.3842 50.623 1
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7 -6 7 0.12654 51.0148 2
7 -6 9 118.369 55.2818 2
7 -6 11 40.7971 47.4717 2
7 -6 13 41.6205 83.4368 2
7 -7 -10 80.9233 81.6543 2
7 -7 -8 30.1308 49.6104 2
7 -7 -6 121.67 49.144 2
7 -7 -4 48.3444 47.6408 2
7 -7 -2 83.4318 48.9437 2
7 -7 0 -1.48137 50.377 2
7 -7 2 28.5631 48.6948 2
7 -7 4 42.2963 52.0186 2
7 -7 6 44.7169 51.172 2
7 -7 8 9.70554 54.6433 2
7 -7 10 100.771 84.278 2
7 -8 -7 108.131 83.5682 2
7 -8 -5 61.3677 51.7088 2
7 -8 -3 0.35961 48.6278 2
7 -8 -1 -16.7986 51.7648 2
7 -8 1 121.279 53.4668 2
7 -8 3 -25.0436 52.8454 2
7 -8 5 14.9002 55 2
7 -9 -6 -85.4126 83.0063 2
7 -9 -4 30.1786 80.1398 2
7 -9 -2 19.3527 53.0604 2
7 -9 0 46.9069 51.8968 2
7 9 2 -7.23013 72.736 2
8 0 -14 216.471 91.3331 2
8 0 -12 698.445 98.9298 2
8 0 -10 461.909 86.8909 2
8 0 -8 174.04 81.3892 2
8 0 -6 210.228 82.3217 2
8 0 -4 174.373 81.1058 2
8 0 -2 676.955 88.9855 2
8 0 0 862.424 93.3182 2
8 0 2 767.076 95.4714 2
8 0 4 443.66 83.7265 2
8 0 6 860.68 95.3258 2
8 0 8 468.278 88.2814 2
8 0 10 177.327 76.865 2
8 0 12 258.963 85.5663 2
8 0 14 -3.30259 78.0145 2
8 1 -15 126.575 79.3017 2
8 1 -13 167.259 58.5233 2
8 1 -11 224.237 60.3188 2
8 1 -9 251.018 57.906 2
8 1 -7 241.815 52.8212 2
8 1 -5 324.535 55.1883 2
8 1 -3 382.305 60.3495 2
8 1 -1 439.117 57.3354 2
8 1 1 230.423 53.9557 2
8 1 3 88.122 51.6704 2
8 -1 5 271.016 58.3584 2
8 -1 7 275.548 39.5959 2
8 1 9 345.281 59.1092 2
8 1 11 245.38 55.9692 2
8 1 13 148.258 58.8314 2
8 -1 15 142.107 88.3575 2
8 2 -14 179.981 82.5954 2
8 2 -12 63.6719 58.061 2
8 2 -10 115.981 54.7048 2
8 2 -8 219.468 58.2418 2
8 2 -6 196.032 55.6368 2
8 2 -4 422.832 58.2415 2
8 2 -2 251.171 53.9957 2
8 2 0 132.626 52.6971 2
8 2 2 183.329 43.0049 2
8 -2 4 341.478 58.9841 2
8 2 6 97.2448 72.4497 2
8 -2 8 245.599 40.1966 2
8 2 10 187.778 58.1325 2
8 2 12 129.075 55.9988 2
8 -2 14 94.165 76.3512 2
8 3 -15 149.302 81.9761 2
8 3 -13 122.117 75.6446 2
8 3 -11 86.9968 54.9785 2
8 3 -9 239.236 58.0659 2
8 3 -7 222.204 54.4928 2
8 3 -5 350.881 57.8422 2
8 3 -3 373.283 59.4513 2
8 3 -1 55.5266 49.758 2
8 -3 1 217.18 53.3348 2
8 -3 3 258.696 56.7793 2
8 -3 5 198.691 58.3253 2
8 -3 7 158.008 50.5524 2
8 -3 9 124.527 41.3787 2
8 -3 11 128.341 80.6795 2
8 -3 13 386.034 87.2734 2
8 4 -14 -28.6404 71.5636 2
8 4 -12 85.083 72.9833 2
8 4 -10 162.188 57.2574 2
8 4 -8 197.539 56.9472 2
8 4 -6 265.931 58.1227 2
8 4 -4 150.696 57.8384 2
8 4 -2 155.776 41.6036 2
8 -4 0 139.722 55.5925 2
8 -4 2 209.034 55.7097 2
8 -4 4 214.224 57.4272 2
8 -4 6 249.664 58.5108 2
8 -4 8 44.657 51.2215 2
8 -4 10 124.531 53.6367 2
8 -4 12 176.079 84.2641 2
8 5 -9 79.2654 55.4855 2
8 5 -7 239.813 46.7752 2
8 5 -5 186.624 44.1742 2
8 -5 -3 17.0746 51.6412 2
8 -5 -1 274.48 56.4925 2
8 -5 1 123.565 51.269 2
8 -5 3 124.214 54.1297 2
8 -5 5 99.6797 53.3088 2
8 -5 7 84.0029 53.2446 2
8 -5 9 54.8326 53.999 2
8 -5 11 212.183 59.0542 2
8 6 -10 217.209 72.5574 2
8 6 -8 48.1641 48.4131 2
8 -6 -6 10.0779 52.3943 2
8 -6 -4 -15.8258 53.5725 2
8 -6 -2 75.1328 55.2255 2
8 -6 0 247.018 58.4884 2
8 -6 2 177.09 56.4839 2
8 -6 4 191.71 59.1008 2
8 -6 6 30.8682 77.0711 2
8 -6 8 120.556 80.6811 2
8 -6 10 103.656 81.9196 2
8 7 -7 110.531 72.117 2
8 7 -5 233.309 75.9155 2
8 -7 -3 233.458 58.9065 2
8 -7 -1 237.347 63.6727 2
8 -7 1 276.011 62.6581 2
8 -7 3 -39.7046 80.6016 2
8 -7 5 116.479 86.1566 2
8 -8 0 131.379 83.8066 2
8 -8 2 60.4323 88.7882 2
9 0 -7 21.7959 76.8862 2
9 0 -5 9.38641 75.3674 2
9 0 -3 26.1501 83.0674 2
9 0 -1 -22.4146 81.975 2
9 0 1 120.809 81.7663 2
9 0 3 54.1382 82.4614 2
9 0 5 10.1294 73.8508 2
9 0 7 31.0495 76.5189 2
9 1 -6 88.1863 60.1444 2
9 1 -4 124.546 59.5223 2
9 1 -2 80.6171 53.348 2
9 1 0 131.532 57.6544 2
9 1 2 42.63 59.3451 2
9 -1 4 101.322 56.8653 2
9 1 6 27.7117 55.1983 2
9 2 -5 95.4386 57.8102 2
9 2 -3 157.111 55.6497 2
9 2 -1 37.384 52.2286 2
9 2 1 32.0214 46.6666 2
9 -2 3 19.3615 56.1607 2
9 -2 5 44.5814 76.9582 2
9 -2 7 65.2854 82.3923 2
9 3 -4 56.9474 84.5223 2
9 3 -2 91.5534 58.284 2
9 -3 0 16.7277 57.0941 2
9 -3 2 26.8272 57.4927 2
9 -3 4 -58.1819 92.174 2
9 -3 8 56.8597 78.8515 2
9 4 -5 106.126 84.4923 2
9 4 -3 -10.5416 54.8434 2
9 5 -6 1.83047 80.5449 2

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_res_file                  
;
TITL am7 in Ia #9 New: C2/c
CELL 0.71073 20.4 9.284 7.13 90 108.7 90
ZERR 4 0.00857 0.00942 0.00705 0 0.036 0
LATT 7
SYMM -X,+Y,0.5-Z
 
SFAC C H N O Co Mn
UNIT 52 36 4 20 3.36 0.64
EADP Co1 Mn1
EXYZ Co1 Mn1
 
L.S. 8
PLAN  20
TEMP -123
BOND $H
REM colourless block 0.04 0.01 0.01 3022refs 2.99 30.20
fmap 2
acta 59
OMIT -10 6 -2
OMIT 1 -5 0
OMIT -1 -5 0
REM <HKL>/Users/guyclarkson/Desktop/Xray/Walton/am7/HKLF5/am7.hkl</HKL>
 
WGHT    0.073900
BASF   0.39087
FVAR       0.76843
PART 1
CO1   5    0.000000    0.000000    0.000000    10.42000    0.00949    0.01296 =
         0.01272    0.00046    0.00211   -0.00019
PART 0
PART 2
MN1   6    0.000000    0.000000    0.000000    10.08000    0.00949    0.01296 =
         0.01272    0.00046    0.00211   -0.00019
PART 0
O1    4    0.000000    0.117965    0.250000    10.50000    0.02593    0.01824 =
         0.01684    0.00000    0.00818    0.00000
N2    3    0.000000    0.260452    0.250000    10.50000    0.03608    0.01678 =
         0.02226    0.00000    0.01385    0.00000
C3    1   -0.059672    0.329831    0.171637    11.00000    0.03721    0.03296 =
         0.03760   -0.00219    0.01380   -0.00096
AFIX  43
H3    2   -0.101469    0.277401    0.117141    11.00000   -1.20000
AFIX   0
C4    1   -0.060359    0.479521    0.170155    11.00000    0.04620    0.02808 =
         0.04861    0.00242    0.01516    0.01182
AFIX  43
H4    2   -0.102499    0.530495    0.114026    11.00000   -1.20000
AFIX   0
C5    1    0.000000    0.551876    0.250000    10.50000    0.05533    0.02024 =
         0.04396    0.00000    0.01597    0.00000
AFIX  43
H5    2   -0.000001    0.654203    0.250001    10.50000   -1.20000
AFIX   0
O6    4    0.073847    0.145271   -0.031689    11.00000    0.01648    0.02019 =
         0.02285   -0.00122    0.00755   -0.00179
O7    4    0.084345    0.120664   -0.331669    11.00000    0.01614    0.02389 =
         0.01908   -0.00475    0.00405   -0.00759
C7    1    0.106948    0.150195   -0.151405    11.00000    0.01584    0.01399 =
         0.02176    0.00187    0.00533   -0.00003
C8    1    0.181339    0.201815   -0.073534    11.00000    0.01523    0.02045 =
         0.01842   -0.00086    0.00322   -0.00517
C9    1    0.210748    0.242076    0.122063    11.00000    0.01858    0.06784 =
         0.02120   -0.00753    0.00832   -0.01260
AFIX  43
H9    2    0.184026    0.236533    0.209157    11.00000   -1.20000
AFIX   0
C10   1    0.221402    0.209531   -0.193673    11.00000    0.02346    0.06921 =
         0.01911   -0.01088    0.00642   -0.01323
AFIX  43
H10   2    0.202611    0.181370   -0.328447    11.00000   -1.20000
AFIX   0
HKLF 5 1 -1 0 -1 0 1 0 1 0 0
 
REM  am7 in Ia #9 New: C2/c
REM R1 =  0.0630 for    4176 Fo > 4sig(Fo)  and  0.1090 for all    6085 data
REM     95 parameters refined using      0 restraints
 
END  
     
WGHT      0.0739      0.0000 

REM Highest difference peak  1.562,  deepest hole -0.995,  1-sigma level  0.127
Q1    1   0.0000  0.3905  0.2500  10.50000  0.05    1.56
Q2    1   0.0000  0.5974  0.2500  10.50000  0.05    0.63
Q3    1  -0.0465  0.0167 -0.0063  11.00000  0.05    0.46
Q4    1   0.1491  0.1378 -0.1017  11.00000  0.05    0.43
Q5    1   0.0430 -0.0065  0.1158  11.00000  0.05    0.41
Q6    1   0.0630  0.1883 -0.1425  11.00000  0.05    0.37
Q7    1   0.0287  0.1982 -0.0679  11.00000  0.05    0.37
Q8    1   0.0449  0.1261 -0.3811  11.00000  0.05    0.37
Q9    1  -0.0160 -0.0143  0.0971  11.00000  0.05    0.36
Q10   1   0.2107  0.1630 -0.1190  11.00000  0.05    0.36
Q11   1   0.0921  0.1105  0.0785  11.00000  0.05    0.35
Q12   1   0.0336  0.1309 -0.1832  11.00000  0.05    0.34
Q13   1   0.2080  0.1598  0.2504  11.00000  0.05    0.34
Q14   1   0.0170  0.6401  0.1259  11.00000  0.05    0.32
Q15   1   0.2179  0.1067 -0.2728  11.00000  0.05    0.32
Q16   1   0.2517  0.0038 -0.4609  11.00000  0.05    0.32
Q17   1  -0.0408  0.7590  0.2033  11.00000  0.05    0.32
Q18   1   0.0323  0.1426  0.2012  11.00000  0.05    0.31
Q19   1   0.1974  0.2628 -0.3083  11.00000  0.05    0.31
Q20   1  -0.0208  0.0768  0.0944  11.00000  0.05    0.31

REM The information below was added by Olex2.
REM
REM R1 = 0.0630 for 4176 Fo > 4sig(Fo) and 0.1090 for all 6448 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.56, deepest hole -1.00
REM Mean Shift 0, Max Shift 0.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.1090
REM R1_gt = 0.0630
REM wR_ref = 0.1448
REM GOOF = 1.036
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 6448
REM Reflections_gt = 4176
REM Parameters = n/a
REM Hole = 1.56
REM Peak = -1.00
REM Flack = n/a

;
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
_database_code_depnum_ccdc_archive 'CCDC 947942'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_am29
_audit_creation_date             2013-06-06
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H9 Co0.84 Mn0.16 N O5'
_chemical_formula_sum            'C13 H9 Co0.84 Mn0.16 N O5'
_chemical_formula_weight         317.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 Co'
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'
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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y, z+1/2'

_cell_length_a                   19.2638(11)
_cell_length_b                   7.1952(5)
_cell_length_c                   9.2847(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1286.92(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1056
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.2777
_cell_measurement_theta_min      3.0161
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             643
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3231
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.345
_diffrn_reflns_theta_min         3.582
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9783
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   36.00   94.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       14.1593  178.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
  2 omega  -89.00   13.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.0968  -57.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00   26.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.0968  -99.0000    0.0000 29
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0299154000
_diffrn_orient_matrix_UB_12      -0.0406571000
_diffrn_orient_matrix_UB_13      0.0234653000
_diffrn_orient_matrix_UB_21      0.0202717000
_diffrn_orient_matrix_UB_22      -0.0433986000
_diffrn_orient_matrix_UB_23      0.0602949000
_diffrn_orient_matrix_UB_31      -0.0070225000
_diffrn_orient_matrix_UB_32      0.0479634000
_diffrn_orient_matrix_UB_33      0.0743948000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                755
_reflns_number_total             973
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.02
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2\s(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+4.1840P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1213
_refine_special_details          
;
There is disorder of the terephthalate ring  by rotation about the carboxylate-carboxylate axis.
Not able to form an appropriate model for the diorded so the structure was refined with an ISOR restarint on C4
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Co1, Mn1}
3. Uiso/Uaniso restraints and constraints
Uanis(Co1) = Uanis(Mn1)
Uvol(C3) \\sim Uvol(C4): with sigma of 0.1
4. Others
 Fixed Sof: Co1(0.21) Mn1(0.04)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.0196(3) Uani 0.84 4 d S T P . .
Mn1 Mn 0.5000 0.5000 0.5000 0.0196(3) Uani 0.16 4 d S T P . .
O1 O 0.57900(11) 0.5953(3) 0.6332(3) 0.0363(6) Uani 1 1 d . . . . .
C2 C 0.6068(2) 0.7500 0.6504(5) 0.0272(10) Uani 1 2 d S T P . .
C3 C 0.6812(2) 0.7500 0.7030(5) 0.0286(11) Uani 1 2 d S T P . .
C4 C 0.7160(2) 0.5884(6) 0.7260(6) 0.0661(15) Uani 1 1 d . . . . .
H4 H 0.6937 0.4758 0.7091 0.079 Uiso 1 1 calc R U . . .
O5 O 0.5000 0.7500 0.3829(5) 0.0335(12) Uani 1 4 d S T P . .
N6 N 0.5000 0.7500 0.2421(7) 0.0393(15) Uani 1 4 d S T P . .
C7 C 0.4397(4) 0.7500 0.1703(7) 0.0611(18) Uani 1 2 d S T P . .
H7 H 0.3981 0.7500 0.2211 0.073 Uiso 1 2 calc R U P . .
C8 C 0.4388(4) 0.7500 0.0245(8) 0.074(2) Uani 1 2 d S T P . .
H8 H 0.3968 0.7500 -0.0247 0.088 Uiso 1 2 calc R U P . .
C9 C 0.5000 0.7500 -0.0497(11) 0.073(3) Uani 1 4 d S T P . .
H9 H 0.5000 0.7500 -0.1499 0.088 Uiso 1 4 calc R U P . .

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 0.0108(4) 0.0255(4) 0.0223(4) -0.0007(4) 0.000 0.000
Mn1 0.0108(4) 0.0255(4) 0.0223(4) -0.0007(4) 0.000 0.000
O1 0.0243(11) 0.0381(14) 0.0466(15) 0.0011(13) -0.0154(11) -0.0038(11)
C2 0.018(2) 0.039(3) 0.024(2) 0.000 -0.0050(19) 0.000
C3 0.019(2) 0.037(3) 0.030(3) 0.000 -0.012(2) 0.000
C4 0.030(2) 0.034(2) 0.134(5) -0.001(3) -0.032(3) -0.0036(17)
O5 0.047(3) 0.027(2) 0.026(3) 0.000 0.000 0.000
N6 0.051(4) 0.034(3) 0.033(3) 0.000 0.000 0.000
C7 0.056(4) 0.075(5) 0.052(4) 0.000 -0.010(4) 0.000
C8 0.081(5) 0.089(6) 0.051(5) 0.000 -0.022(4) 0.000
C9 0.087(9) 0.094(9) 0.037(5) 0.000 0.000 0.000

_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 O1 2.077(2) 9_666 ?
Co1 O1 2.077(2) . ?
Co1 O1 2.077(2) 3_566 ?
Co1 O1 2.077(2) 11_655 ?
Co1 O5 2.102(2) 9_666 ?
Co1 O5 2.102(2) . ?
O1 C2 1.246(3) . ?
C2 O1 1.246(3) 12_575 ?
C2 C3 1.514(6) . ?
C3 C4 1.359(4) . ?
C3 C4 1.359(4) 12_575 ?
C4 C4 1.384(7) 8_646 ?
C4 H4 0.9300 . ?
O5 Co1 2.102(2) 2_665 ?
O5 Mn1 2.102(2) 2_665 ?
O5 N6 1.307(8) . ?
N6 C7 1.339(8) 2_665 ?
N6 C7 1.339(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.354(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.365(10) . ?
C9 C8 1.365(10) 2_665 ?
C9 H9 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
O1 Co1 O1 180.0 . 9_666 ?
O1 Co1 O1 94.22(14) . 11_655 ?
O1 Co1 O1 85.78(14) 9_666 11_655 ?
O1 Co1 O1 85.78(14) . 3_566 ?
O1 Co1 O1 94.22(14) 9_666 3_566 ?
O1 Co1 O1 180.0 11_655 3_566 ?
O1 Co1 O5 91.46(10) 9_666 9_666 ?
O1 Co1 O5 88.54(10) . 9_666 ?
O1 Co1 O5 88.54(10) 11_655 9_666 ?
O1 Co1 O5 91.46(10) 3_566 9_666 ?
O1 Co1 O5 88.54(10) 9_666 . ?
O1 Co1 O5 91.46(10) . . ?
O1 Co1 O5 88.54(10) 3_566 . ?
O1 Co1 O5 91.46(10) 11_655 . ?
O5 Co1 O5 180.0 9_666 . ?
C2 O1 Co1 133.4(3) . . ?
O1 C2 O1 126.6(4) 12_575 . ?
O1 C2 C3 116.7(2) 12_575 . ?
O1 C2 C3 116.7(2) . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 C2 121.1(2) 12_575 . ?
C4 C3 C4 117.7(5) . 12_575 ?
C3 C4 C4 121.1(2) . 8_646 ?
C3 C4 H4 119.4 . . ?
C4 C4 H4 119.4 8_646 . ?
Co1 O5 Co1 117.7(2) 2_665 . ?
Mn1 O5 Co1 117.7(2) 2_665 . ?
Mn1 O5 Co1 0.0 2_665 2_665 ?
N6 O5 Co1 121.15(11) . 2_665 ?
N6 O5 Co1 121.15(11) . . ?
N6 O5 Mn1 121.15(11) . 2_665 ?
O5 N6 C7 119.9(4) . 2_665 ?
O5 N6 C7 119.9(4) . . ?
C7 N6 C7 120.3(8) 2_665 . ?
N6 C7 H7 119.7 . . ?
N6 C7 C8 120.6(7) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(8) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C8 119.3(10) . 2_665 ?
C8 C9 H9 120.3 . . ?
C8 C9 H9 120.3 2_665 . ?

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_scale_group_code
0 0 -8 1041.06 98.2347 3
0 0 -6 907.734 60.9286 2
0 0 -4 4348.04 106.36 2
0 0 -4 4312.35 119.599 1
0 0 2 495.609 30.4576 1
0 0 4 4353.67 124.267 1
0 0 6 880.153 72.3303 1
0 0 8 910.187 86.4158 1
0 0 10 103.76 38.7154 1
0 -1 -9 131.558 45.9601 3
0 1 -9 142.262 45.0837 3
0 1 -7 285.424 49.5965 3
0 -1 -5 62.6059 24.8967 1
0 1 -5 38.4069 18.9341 2
0 -1 -5 30.9203 12.2692 2
0 1 -3 4603.63 105.819 2
0 -1 -3 5033.22 116.827 1
0 -1 -1 3061.66 44.1999 2
0 1 -1 3012.08 59.3157 2
0 -1 3 4831.43 114.317 1
0 1 3 4759.37 114.41 1
0 -1 5 50.9481 21.6543 1
0 1 5 -4.2671 15.6706 1
0 -1 7 247.917 44.813 1
0 1 7 262.528 46.4606 1
0 1 9 72.9024 27.7066 1
0 -1 9 86.9378 35.2997 1
0 2 -10 96.5372 36.3434 3
0 -2 -8 185.322 48.2339 3
0 2 -8 164.528 44.3412 3
0 -2 -6 1762.44 77.1987 2
0 2 -4 1507.75 76.2967 2
0 -2 -4 1522.82 77.5496 1
0 2 -2 2898.69 83.1424 2
0 -2 -2 2774.56 61.3953 2
0 2 0 357.218 22.9742 2
0 -2 4 1602.95 78.9605 1
0 2 4 1527.55 78.9762 1
0 -2 6 1945.92 106.418 1
0 2 6 2007.39 109.918 1
0 -2 8 144.811 38.7894 1
0 3 -9 52.0543 31.1581 3
0 -3 -9 0.35446 28.9141 3
0 3 -7 9.37554 20.4996 3
0 -3 -7 19.558 14.3859 2
0 -3 -5 31.7624 14.0246 2
0 3 -5 26.0076 13.9614 3
0 -3 -3 74.9902 14.7333 2
0 3 -3 89.7328 22.1414 2
0 -3 -1 2.52719 11.8122 2
0 3 -1 -0.81415 11.3291 2
0 3 1 2.89158 9.71274 2
0 -3 5 73.408 26.79 1
0 -3 7 -15.2755 24.4859 1
0 -3 9 50.1352 31.8389 1
0 4 -8 104.554 31.9243 3
0 -4 -8 197.71 53.4678 3
0 4 -6 845.285 64.5305 3
0 -4 -6 842.704 52.2048 2
0 -4 -4 1776.37 68.7591 2
0 4 -4 1854.77 69.923 3
0 -4 -2 1702.6 67.7503 2
0 4 -2 1730.87 81.6405 2
0 -4 0 489.151 39.292 2
0 4 0 502.288 39.2974 2
0 4 2 1592.44 62.2751 2
0 -4 4 2009.06 102.397 2
0 -4 6 809.688 75.5638 1
0 -4 8 93.8035 36.7234 1
0 5 -7 85.4309 27.551 3
0 -5 -7 64.2986 32.3487 3
0 5 -5 19.833 13.8159 3
0 -5 -5 5.87769 12.5324 2
0 -5 -3 66.1489 18.6862 2
0 5 -1 431.311 42.5675 2
0 -5 -1 409.014 38.4791 2
0 5 1 391.231 36.4833 2
0 -5 3 73.6072 24.2615 2
0 -5 5 31.1038 25.4414 2
0 -5 7 113.339 39.5818 1
0 -5 9 -2.25706 27.0892 1
0 -6 -8 304.168 63.2958 3
0 -6 -6 237.034 31.9715 2
0 6 -6 195.276 27.7809 3
0 -6 -4 874.18 59.196 2
0 -6 -2 532.922 47.8708 2
0 6 0 3227.72 120.265 2
0 -6 0 2925.58 114.896 2
0 -6 0 2911.46 63.8152 3
0 -6 2 527.455 55.683 2
0 6 2 506.116 46.0387 2
0 -6 4 1082.86 87.2112 2
0 -6 8 239.723 55.0305 1
0 -7 -7 7.03028 26.8873 3
0 -7 -5 36.9687 17.1346 2
0 -7 -5 45.9172 27.2259 3
0 -7 -3 307.642 39.5221 2
0 -7 -1 14.4611 19.3529 2
0 -7 -1 25.4211 12.7372 3
0 -7 1 31.2828 23.6347 2
0 7 3 230.722 32.5433 2
0 -7 3 382.025 55.2888 2
0 -7 5 68.3012 36.5239 2
0 -7 7 77.8412 35.8076 1
0 -8 -6 96.4821 39.0766 3
0 -8 -4 138.911 35.7295 3
0 -8 -4 215.78 36.5185 2
0 -8 -2 707.108 65.412 2
0 -8 -2 753.51 59.3264 3
0 -8 0 1792.01 107.852 2
0 -8 2 738.348 76.7823 2
0 -8 4 271.398 55.9388 2
0 -8 6 71.8202 40.9443 2
0 -8 8 161.288 51.7 1
0 -9 -7 57.8906 40.128 3
0 -9 -5 -11.6723 26.031 3
0 -9 -3 163.251 35.3379 2
0 -9 -3 151.947 33.3387 3
0 -9 -1 -3.11206 10.7623 3
0 -9 -1 -13.6883 24.6919 2
0 -9 1 -42.2136 30.4692 2
0 -9 3 162.927 42.2315 2
0 -9 5 6.92305 28.7521 2
0 -10 -6 135.62 43.0665 3
0 -10 -4 231.472 42.5226 3
0 -10 -4 255.639 45.4026 2
0 -10 -2 382.146 57.3484 2
0 -10 -2 401.152 46.9592 3
0 -10 0 181.281 43.0966 2
0 -10 2 331.511 61.2065 2
0 -10 4 219.203 56.6892 2
0 -11 -3 49.3295 30.4731 2
0 -11 -1 14.1918 21.8943 2
0 -11 1 11.6373 26.1622 2
0 -11 3 67.4088 40.7951 2
0 -12 -2 48.2669 30.8286 2
0 -12 0 178.241 47.9673 2
0 -12 2 228.277 66.1317 2
0 -13 -1 102.865 42.4217 2
1 0 -9 -15.1493 29.6202 3
-1 0 -9 -7.20271 26.9726 3
1 0 -7 15.3886 21.8593 3
1 0 -5 31.5676 21.8174 1
-1 0 -5 -2.31335 10.627 2
1 0 -5 51.0907 17.9498 2
-1 0 -5 54.4638 21.2816 1
-1 0 -3 3.98087 9.45546 2
-1 0 -3 27.4465 15.519 1
1 0 1 4.67508 4.57524 1
-1 0 3 9.3319 12.6827 1
1 0 3 11.8783 12.895 1
1 0 5 24.6296 19.9641 1
-1 0 5 22.8072 20.189 1
1 0 7 -20.454 19.2677 1
-1 0 7 11.3511 17.5803 1
-1 0 9 -7.04309 21.9302 1
1 0 9 30.1191 29.5803 1
1 -1 -8 406.447 66.8769 3
1 1 -8 403.075 65.5001 3
-1 1 -8 397.243 61.8042 3
1 -1 -6 293.543 37.0763 2
-1 -1 -6 277.401 31.4113 2
-1 1 -6 283.767 38.4013 2
1 1 -6 293.062 44.4193 3
-1 1 -4 505.343 40.17 2
1 1 -4 447.914 39.8175 2
-1 -1 -4 473.258 31.6734 2
-1 -1 -4 420.29 38.9503 1
1 -1 -4 531.53 45.4491 1
1 1 -2 8071.02 122.354 2
-1 1 -2 7600.07 111.528 2
-1 -1 2 7994.38 125.935 1
-1 1 2 8099.07 128.547 1
1 1 2 7873.32 120.957 1
1 -1 4 493.704 40.2509 1
1 1 4 410.484 39.3522 1
-1 1 4 463.518 43.6373 1
-1 -1 4 436.042 42.1042 1
1 1 6 230.736 40.8958 1
-1 -1 6 378.189 49.8391 1
1 -1 6 235.923 40.5844 1
-1 1 6 252.351 40.8337 1
1 1 8 272.374 47.5148 1
-1 -1 8 184.566 41.9876 1
-1 1 8 327.761 56.8679 1
1 -1 8 312.043 52.0927 1
-1 -1 10 121.77 47.887 1
1 2 -9 17.7818 27.4795 3
1 -2 -9 82.1259 40.9903 3
-1 2 -9 32.5476 28.398 3
-1 -2 -9 90.9828 38.1576 3
1 -2 -7 168.304 42.8635 3
1 2 -7 156.691 36.9185 3
-1 2 -5 124.13 26.7926 2
-1 -2 -5 39.9517 12.3485 2
1 2 -5 87.2107 24.2052 2
1 2 -5 48.6186 20.139 3
-1 -2 -5 93.6797 25.8106 1
-1 -2 -3 755.786 47.8423 1
1 2 -3 736.383 49.5837 2
-1 2 -3 665.456 45.0743 2
1 2 -3 716.434 42.4464 3
-1 -2 -1 3694.44 62.2034 2
1 2 -1 3840.2 84.4539 2
-1 2 -1 3686.35 81.5587 2
1 -2 -1 3662.49 73.3801 2
-1 -2 1 3501.82 43.9926 3
-1 2 1 3626.76 71.4373 2
1 2 1 3617.19 60.5912 2
-1 2 3 734.215 50.3583 1
1 -2 3 688.555 47.4729 2
-1 -2 5 25.0965 22.0072 1
-1 2 5 108.61 26.9773 1
1 -2 5 74.8834 23.3757 1
-1 2 7 124.106 33.6086 1
-1 -2 7 127.145 35.1427 1
1 -2 7 139.823 36.6869 1
1 -2 9 17.9022 23.9956 1
-1 -2 9 21.0007 26.3942 1
1 -3 -8 103.966 42.9304 3
-1 3 -8 146.64 38.1413 3
1 3 -8 161.491 38.089 3
1 3 -6 2017.49 103.33 3
-1 -3 -6 1614.47 65.5184 2
-1 -3 -6 1674.82 67.0889 2
-1 3 -4 1388.47 78.5682 2
1 -3 -4 1344.31 60.6771 2
1 3 -4 1492.67 82.7429 2
1 3 -4 1459.03 66.8179 3
-1 -3 -4 1352.77 50.8406 2
-1 -3 -4 1293.45 74.2714 1
1 -3 -4 1453.17 80.8408 1
-1 3 -2 3955.18 108.076 2
1 -3 -2 3805.57 90.8361 2
-1 -3 -2 4008.91 82.9585 2
1 3 -2 3894.21 62.4609 3
1 3 -2 3858.22 111.172 2
1 3 0 634.635 35.691 2
-1 -3 0 643.652 37.3647 2
-1 3 0 636.334 39.1135 2
1 -3 0 598.468 22.6716 3
1 3 2 3716.93 75.2246 2
1 -3 4 1561.42 82.7833 2
1 -3 6 1562.3 97.01 1
-1 -3 6 1753.26 106.174 1
1 -3 8 117.774 34.8397 1
-1 -3 8 114.477 38.9432 1
-1 4 -7 59.1391 24.4671 3
1 -4 -7 81.3325 34.6722 3
1 -4 -7 67.8365 18.3833 2
1 4 -7 69.1141 23.986 3
-1 4 -5 131.981 25.0539 3
-1 -4 -5 125.403 19.1792 2
1 -4 -5 124.902 22.9642 2
1 4 -5 118.219 23.1642 3
-1 -4 -3 152.971 21.0368 2
1 4 -3 177.489 31.7843 2
1 4 -3 160.074 17.5278 3
1 -4 -3 142.393 22.7491 2
-1 4 -3 167.975 29.6849 2
-1 -4 -3 138.761 25.6252 1
1 -4 -1 1193.65 59.3564 2
1 -4 -1 1157.41 49.1208 3
1 4 -1 1269.8 63.8823 2
-1 4 -1 1242.1 64.6288 2
-1 -4 -1 1148.45 54.2601 2
-1 4 1 1258.65 58.1889 2
1 4 1 1252.87 55.5725 2
1 -4 5 148.163 34.8315 2
-1 -4 5 230.191 42.0709 1
1 -4 7 63.4042 30.3571 1
-1 -4 7 40.8789 24.7968 1
-1 -4 9 -31.4596 26.5557 1
1 -4 9 13.4533 28.4625 1
1 -5 -8 118.975 41.901 3
-1 -5 -8 132.448 47.2611 3
1 5 -6 917.476 63.534 3
-1 -5 -6 798.478 48.6369 2
1 -5 -6 847.526 82.4216 3
1 -5 -6 755.411 54.7111 2
-1 5 -6 891.774 62.3628 3
-1 5 -4 715.193 38.246 3
1 -5 -4 682.953 50.7201 2
-1 -5 -4 630.334 43.022 2
1 -5 -2 2579.19 95.9184 2
-1 5 -2 2698.44 110.736 2
1 5 -2 2653.46 108.944 2
-1 -5 -2 2492.4 86.4665 2
1 5 0 121.096 23.5704 2
1 -5 0 141.411 26.6628 2
1 -5 0 118.263 13.4302 3
-1 5 0 137.503 27.0462 2
-1 -5 0 146.463 28.6691 2
-1 5 2 2431.62 89.0018 2
1 5 2 2471.9 83.6977 2
1 -5 4 721.672 66.3823 2
-1 -5 4 772.421 70.7347 2
1 -5 6 878.679 79.3659 1
-1 -5 6 777.001 77.6632 1
-1 -5 8 100.398 39.9956 1
1 -5 8 95.0858 37.0442 1
1 -6 -7 -12.6425 21.0396 3
1 -6 -5 14.3341 17.2739 3
-1 -6 -5 28.3449 13.1541 2
-1 6 -5 22.1707 10.8744 3
1 -6 -5 33.2446 18.3222 2
-1 -6 -3 533.034 45.259 2
1 -6 -3 525.896 48.2338 2
1 -6 -3 551.484 53.0262 3
1 -6 -1 38.6529 20.4274 2
1 6 -1 24.644 19.2107 2
-1 -6 -1 -1.68996 14.0261 2
1 -6 -1 6.10397 9.84259 3
1 -6 1 13.1557 19.2423 2
-1 6 1 11.9376 17.89 2
-1 -6 1 4.30064 16.2069 2
1 6 1 18.7795 17.6994 2
1 6 3 511.71 41.8959 2
-1 -6 3 559.713 64.0358 2
1 -6 3 551.678 60.2791 2
1 -6 5 60.33 34.4692 2
-1 -6 5 46.2053 30.8213 2
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18 -4 -2 943.547 95.084 2
18 -4 0 1264.33 102.299 2
-18 -4 2 1128.21 93.9899 1
18 -4 2 1035.8 92.1343 2
18 -4 4 105.295 32.8086 2
-18 -4 4 72.5603 35.9379 1
-18 -4 6 2.37336 31.7355 1
18 -5 -5 -7.50614 25.4842 2
18 -5 -3 125.698 42.529 2
18 -5 -1 37.959 25.4505 2
18 -5 1 40.8926 35.7912 2
-18 -5 3 156.241 47.4304 1
18 -5 3 91.8274 32.6786 2
18 -5 5 43.8245 28.0504 2
-18 -5 5 8.58943 29.5576 1
18 -6 -4 253.504 58.9712 2
18 -6 -2 273.906 59.1863 2
18 -6 0 496.808 69.7608 2
18 -6 2 244.428 53.7156 2
-18 -6 4 356.171 68.1651 1
18 -6 4 258.302 52.0312 2
18 -7 -3 94.9948 46.0825 2
18 -7 -1 87.5878 41.2103 2
18 -7 1 42.5781 30.9 2
18 -7 3 3.87964 24.6212 2
18 -7 5 31.5513 31.3818 2
18 -8 -2 96.5473 41.6642 2
18 -8 0 215.046 53.8348 2
18 -8 2 165.155 56.5467 2
-19 0 -1 4.49909 11.0534 1
-19 0 1 19.1419 16.0736 1
19 0 1 34.0361 24.497 2
19 0 3 8.67384 17.1914 2
-19 0 3 22.3346 21.811 1
-19 0 5 -9.45914 24.0307 1
-19 1 0 291.013 34.8141 1
-19 -1 0 339.921 40.1241 1
19 -1 0 300.435 48.2598 2
-19 -1 2 435.739 56.2226 1
19 1 2 448.985 50.7963 2
19 -1 2 391.457 51.7231 2
-19 1 2 360.138 48.5583 1
-19 1 4 671.3 76.9153 1
-19 -1 4 634.93 79.4825 1
19 -1 4 691.788 60.6817 2
-19 -1 6 323.633 67.0181 1
-19 1 6 350.754 66.4785 1
-19 -2 -1 48.7331 17.9666 1
19 -2 -1 48.996 34.2376 2
19 -2 1 63.4547 23.4239 2
-19 -2 1 54.8193 23.2071 1
-19 2 1 51.7809 21.1632 1
19 2 3 146.584 26.804 2
19 -2 3 157.476 36.2827 2
-19 2 3 139.87 36.3071 1
-19 -2 3 71.4542 27.4778 1
-19 -2 5 18.8769 25.2748 1
-19 2 5 15.3918 23.4038 1
19 -3 -4 142.446 39.3286 2
19 -3 -2 817.098 87.7944 2
-19 -3 0 1002.11 74.0182 1
19 -3 0 1098.54 96.2763 2
-19 -3 2 768.243 76.4831 1
19 3 2 799.478 63.2293 2
19 -3 2 740.789 75.8369 2
-19 3 4 53.1033 31.2976 1
-19 -3 4 110.041 43.2194 1
19 -3 4 169.502 39.115 2
-19 3 6 96.6098 48.3674 1
-19 -3 6 154.627 54.3065 1
19 -4 -5 35.3242 28.4858 2
19 -4 -3 70.7834 37.2755 2
19 -4 -1 29.2016 28.8232 2
19 -4 1 13.6509 24.6521 2
-19 -4 1 29.1612 22.1153 1
-19 -4 3 83.9911 37.3787 1
19 -4 3 45.5982 28.0453 2
-19 -4 5 9.07653 26.7236 1
19 -4 5 17.7429 23.8896 2
19 -5 -4 32.7261 31.7052 2
19 -5 -2 818.698 90.3349 2
19 -5 0 438.23 65.4841 2
-19 -5 2 864.19 89.6986 1
19 -5 2 972.519 96.9021 2
-19 -5 4 117.354 45.9248 1
19 -5 4 41.91 32.5813 2
19 -6 -3 233.997 57.7655 2
19 -6 -1 40.5411 35.9237 2
19 -6 1 -29.4858 36.0392 2
19 -6 3 127.704 41.5506 2
-19 -6 3 234.387 60.4199 1
19 -6 5 58.0383 35.6669 2
19 -7 -2 9.23164 24.2682 2
19 -7 0 218.561 56.8284 2
19 -7 2 151.874 48.2183 2
19 -7 4 572.751 82.7974 2
19 -8 1 96.3651 45.6944 2
20 0 0 317.564 50.8072 2
-20 0 0 231.914 32.2423 1
20 0 2 224.243 38.7829 2
-20 0 2 146.637 34.0795 1
-20 0 4 940.332 92.2453 1
-20 0 6 331.351 64.7543 1
-20 -1 -1 112.195 20.9523 1
20 -1 -1 196.54 44.0406 2
-20 -1 1 159.944 33.2785 1
-20 1 1 132.031 30.6221 1
20 1 1 132.799 36.1161 2
20 -1 1 146.559 39.4618 2
20 1 3 57.5453 24.5016 2
20 -1 3 52.1774 26.2661 2
-20 -1 3 101.542 42.0403 1
-20 1 3 14.5376 18.9882 1
-20 -1 5 50 33.1518 1
-20 1 5 30.9453 22.4055 1
20 -2 -2 590.958 77.5167 2
-20 -2 0 885.776 67.2616 1
20 -2 0 788.581 82.301 2
-20 2 2 555.925 61.4199 1
-20 -2 2 586.533 64.381 1
20 2 2 593.386 59.1322 2
20 -2 2 588.316 65.9308 2
20 -2 4 279.903 45.7771 2
-20 -2 4 265.071 53.0618 1
-20 2 4 251.036 48.4868 1
-20 2 6 132.748 50.7067 1
20 -3 -5 6.82794 24.4892 2
20 -3 -3 130.271 41.6602 2
-20 -3 -1 14.7452 15.1702 1
20 -3 -1 13.3389 27.5427 2
20 -3 1 1.66747 22.5142 2
-20 -3 1 3.69114 17.5011 1
20 -3 3 44.329 28.8833 2
-20 -3 3 4.21093 23.7741 1
-20 3 5 42.8618 32.7307 1
-20 -3 5 5.57518 24.2016 1
20 -4 -4 18.9896 32.506 2
20 -4 -2 794.275 91.4143 2
-20 -4 0 683.839 67.0439 1
20 -4 0 785.692 86.9234 2
-20 -4 2 670.154 77.0399 1
20 -4 2 716.644 82.0371 2
20 -4 4 79.9179 34.7355 2
-20 -4 4 39.5139 32.4251 1
20 -5 -3 174.816 50.1908 2
20 -5 -1 40.8452 27.572 2
20 -5 1 14.693 30.6736 2
-20 -5 1 20.4976 27.8819 1
20 -5 3 161.346 45.0595 2
-20 -5 3 183.64 49.0927 1
20 -6 -2 137.599 47.4633 2
20 -6 0 289.597 61.8816 2
20 -6 2 160.709 50.9233 2
-20 -6 2 208.65 53.0402 1
-20 -6 4 361.434 68.3769 1
20 -6 4 379.35 65.5308 2
20 -7 -1 75.7667 43.8298 2
20 -7 1 41.6817 38.3348 2
-20 -7 3 54.6861 39.5731 1
20 -7 3 59.7237 35.6977 2
-21 0 1 25.2741 20.3129 1
21 0 1 15.3204 20.4296 2
21 0 3 35.5512 27.1483 2
-21 0 3 -1.37142 21.149 1
-21 0 5 36.8523 33.0667 1
-21 -1 0 495.833 49.5895 1
21 -1 0 496.921 66.5799 2
21 -1 2 309.429 48.5661 2
-21 1 2 392.056 53.1753 1
-21 -1 2 427.959 57.6083 1
21 1 2 402.456 53.0384 2
-21 -1 4 454.075 71.8609 1
-21 1 4 416.353 62.8811 1
21 -2 -3 20.8619 28.6712 2
21 -2 -1 67.4395 29.6474 2
21 -2 1 63.4636 31.4589 2
-21 -2 1 47.1204 23.1351 1
21 -2 3 32.333 28.6109 2
-21 2 3 22.4858 22.4117 1
-21 -2 3 115.029 42.2042 1
-21 -2 5 65.9786 40.286 1
-21 2 5 5.67992 24.8639 1
21 -3 -4 134.346 46.1464 2
21 -3 -2 705.774 88.8178 2
-21 -3 0 637.235 63.2677 1
21 -3 0 792.998 87.1534 2
-21 -3 2 668.071 73.9939 1
21 3 2 742.227 66.0085 2
21 -3 2 737.622 81.4068 2
21 -3 4 113.062 33.8899 2
-21 -3 4 30.1309 31.0303 1
21 -4 -3 91.0189 41.0846 2
21 -4 -1 108.27 43.3125 2
21 -4 1 7.35946 31.6095 2
-21 -4 1 28.4383 26.7377 1
21 -4 3 94.6243 35.7253 2
-21 -4 3 89.0353 40.4042 1
-21 -4 5 13.5352 32.0827 1
21 -5 -2 237.034 57.5408 2
21 -5 0 299.032 60.3614 2
-21 -5 0 360.937 56.9297 1
21 -5 2 168.425 46.1055 2
-21 -5 2 171.934 45.1191 1
21 -5 4 237.889 50.2582 2
-21 -5 4 241.051 58.1008 1
21 -6 -1 9.11768 26.2153 2
21 -6 1 31.9334 36.2924 2
-21 -6 1 109.918 43.5162 1
21 -6 3 46.9991 38.2159 2
-21 -6 3 7.29734 31.634 1
21 -7 0 250.401 63.2886 2
21 -7 2 200.831 54.718 2
-21 -7 2 271.183 64.0943 1
22 0 0 643.222 73.8302 2
22 0 2 315.953 48.3611 2
-22 0 2 303.68 48.5781 1
-22 0 4 339.666 59.8357 1
22 -1 -1 11.2331 29.5947 2
-22 -1 1 37.346 24.4388 1
-22 1 1 3.05752 14.3091 1
22 1 1 -9.81446 23.9232 2
22 -1 1 12.233 24.6226 2
22 -1 3 7.21027 23.1954 2
-22 -1 3 -26.8285 28.1351 1
-22 1 3 39.1884 30.7767 1
-22 -1 5 24.7532 29.3698 1
-22 1 5 -57.603 36.437 1
22 -2 -4 158.608 48.716 2
22 -2 -2 641.381 86.1178 2
22 -2 0 381.785 63.4769 2
-22 -2 2 650.058 73.9125 1
22 2 2 636.905 65.6075 2
22 -2 2 668.693 74.4505 2
-22 2 2 684.864 69.4157 1
-22 -2 4 85.9132 38.4305 1
-22 2 4 80.2218 29.1159 1
22 -3 -3 4.40997 30.4804 2
22 -3 -1 99.369 41.6315 2
22 -3 1 0.65821 22.7993 2
-22 -3 1 21.2003 26.258 1
22 -3 3 -6.00795 23.8585 2
-22 -3 3 55.7125 34.652 1
-22 -3 5 16.3301 34.4797 1
22 -4 -2 228.144 57.4084 2
22 -4 0 480.583 74.9525 2
22 -4 2 160.436 47.1431 2
-22 -4 2 101.87 39.3719 1
-22 -4 4 269.818 58.8488 1
22 -4 4 391.936 62.9919 2
22 -5 -1 37.6766 37.186 2
22 -5 1 59.5689 40.6409 2
-22 -5 1 44.4124 32.0577 1
22 -5 3 26.5349 30.1624 2
-22 -5 3 24.9195 30.9657 1
22 -6 0 144.128 50.2133 2
22 -6 2 379.218 71.246 2
-22 -6 2 352.394 65.5121 1
23 0 -1 108.252 40.1174 2
23 0 1 -11.1464 22.2011 2
-23 0 3 -16.5819 25.0083 1
-23 0 5 81.853 41.9093 1
23 -1 -2 422.329 70.8237 2
23 1 0 751.411 82.7816 2
23 -1 0 685.275 82.6315 2
23 -1 2 474.777 64.3715 2
-23 -1 2 414.728 57.8963 1
-23 1 2 424.19 57.7743 1
23 1 2 396.755 53.815 2
-23 -1 4 269.517 55.2904 1
-23 1 4 177.197 48.7897 1
23 -2 -3 187.029 52.8422 2
23 -2 -1 50.2821 33.8596 2
23 -2 1 60.8976 33.848 2
23 2 1 8.98565 22.2822 2
23 -2 3 164.574 40.5454 2
-23 -2 3 161.993 47.2294 1
-23 2 3 123.39 36.5471 1
-23 2 5 3.23346 26.4113 1
23 -3 -2 222.897 58.963 2
23 -3 0 262.673 59.1513 2
23 -3 2 212.887 51.8237 2
-23 -3 2 160.295 40.9186 1
-23 -3 4 389.761 72.3569 1
23 -4 -1 -11.9721 22.9552 2
23 -4 1 -11.8807 30.4146 2
-23 -4 1 1.39268 20.9289 1
-23 -4 3 -37.9609 31.2526 1
23 -4 3 -13.4075 26.4214 2
23 -5 0 295.5 65.1185 2
23 -5 2 235.395 59.6991 2
-23 -5 2 133.888 42.0414 1
-23 -6 3 14.0957 30.2376 1
24 0 0 471.026 72.5667 2
24 0 2 838.861 85.0214 2
-24 0 4 35.366 34.0748 1
24 -1 -3 206.107 51.7817 2
24 -1 -1 -7.06641 24.1529 2
24 -1 1 6.9724 22.4688 2
24 1 1 -18.9226 24.1087 2
-24 -1 3 90.7339 32.5648 1
-24 1 3 137.377 37.0636 1
24 -2 -2 195.959 48.5409 2
24 -2 0 327.471 62.2214 2
24 -2 2 169.934 47.9734 2
-24 -2 4 290.784 62.7445 1
-24 2 4 338.235 62.8601 1
24 -3 -1 41.8714 31.9904 2
24 -3 1 19.3926 27.5797 2
24 -3 3 65.6031 43.6094 2
-24 -3 3 -23.1809 30.3062 1
24 -4 0 270.818 57.6259 2
-24 -4 2 142.085 39.5373 1
24 -4 2 222.049 56.5934 2
24 -5 1 4.9499 31.2778 2
25 0 -1 55.2423 38.8869 2
25 0 1 27.7126 31.2409 2
25 -1 -2 438.882 77.1147 2
25 1 0 558.222 77.7401 2
25 -1 0 387.644 65.5147 2
25 -1 2 223.903 51.1563 2
25 -2 -1 55.1669 31.25 2
25 -2 1 -3.04005 25.3868 2
25 -3 0 447.286 75.3802 2
25 -3 2 179.512 52.0539 2
25 -4 1 92.8053 44.5004 2
26 0 0 488.527 77.7254 2
26 1 -1 9.4765 28.3229 2
26 -1 -1 33.0039 37.3909 2
26 -1 1 13.9776 25.0686 2
26 -2 0 508.713 81.0798 2
26 2 0 389.481 64.9689 2
26 -3 1 129.803 50.9385 2
27 1 0 663.038 89.3849 2
27 -1 0 564.06 84.6081 2

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_res_file                  
;
TITL am29 in Ima2 #46 New: Imma (Platon)
CELL 0.71073 19.2638 7.1952 9.2847 90 90 90
ZERR 4 0.0011 0.0005 0.0007 0 0 0
LATT 2
SYMM -X,0.5-Y,+Z
SYMM +X,-Y,-Z
SYMM -X,0.5+Y,-Z
 
SFAC C H N O Co Mn
UNIT 52 36 4 20 3.36 0.64
EADP Co1 Mn1
EXYZ Co1 Mn1
 
REM <olex2.extras>
REM <restraints
REM  <item "olex2.restraint.adp_volume_similar C3 C4" >
REM >
REM </olex2.extras>
 
L.S. 5
PLAN  20
TEMP 23
BOND $H
REM pink block0.12 0.06 0.04 1056refs 3.02 30.28 0.87 1.00
REM SIMU C2 C3 C4 0.008
REM DELU C2 C3 C4 C4 0.008
fmap 2
acta
REM <HKL>/Users/guyclarkson/Desktop/Xray/Walton/am29/am29.hkl</HKL>
 
WGHT    0.040700    4.184000
FVAR       0.66346
CO1   5    0.500000    0.500000    0.500000    10.21000    0.01084    0.02553 =
         0.02230   -0.00066    0.00000    0.00000
MN1   6    0.500000    0.500000    0.500000    10.04000    0.01084    0.02553 =
         0.02230   -0.00066    0.00000    0.00000
O1    4    0.579003    0.595274    0.633171    11.00000    0.02428    0.03810 =
         0.04659    0.00106   -0.01543   -0.00385
C2    1    0.606849    0.750000    0.650381    10.50000    0.01776    0.03929 =
         0.02449    0.00000   -0.00504    0.00000
C3    1    0.681240    0.750000    0.703006    10.50000    0.01889    0.03713 =
         0.02966    0.00000   -0.01247    0.00000
C4    1    0.716000    0.588372    0.725973    11.00000    0.03034    0.03373 =
         0.13427   -0.00131   -0.03200   -0.00357
AFIX  43
H4    2    0.693708    0.475809    0.709103    11.00000   -1.20000
AFIX   0
O5    4    0.500000    0.750000    0.382877    10.25000    0.04725    0.02744 =
         0.02568    0.00000    0.00000    0.00000
N6    3    0.500000    0.750000    0.242128    10.25000    0.05098    0.03424 =
         0.03270    0.00000    0.00000    0.00000
C7    1    0.439746    0.750000    0.170326    10.50000    0.05576    0.07495 =
         0.05245    0.00000   -0.00977    0.00000
AFIX  43
H7    2    0.398123    0.750000    0.221071    10.50000   -1.20000
AFIX   0
C8    1    0.438828    0.750000    0.024530    10.50000    0.08100    0.08864 =
         0.05100    0.00000   -0.02215    0.00000
AFIX  43
H8    2    0.396793    0.750000   -0.024731    10.50000   -1.20000
AFIX   0
C9    1    0.500000    0.750000   -0.049734    10.25000    0.08731    0.09428 =
         0.03720    0.00000    0.00000    0.00000
AFIX  43
H9    2    0.499999    0.750000   -0.149899    10.25000   -1.20000
AFIX   0
HKLF 4 1 1 0 0 0 0 1 0 -1 0
 
REM  am29 in Ima2 #46 New: Imma (Platon)
REM R1 =  0.0568 for     755 Fo > 4sig(Fo)  and  0.0865 for all     973 data
REM     59 parameters refined using      0 restraints
 
END  
     
WGHT      0.0407      4.1839 

REM Highest difference peak  0.951,  deepest hole -0.587,  1-sigma level  0.096
Q1    1   0.5000  0.3763  0.4966  10.50000  0.05    0.95
Q2    1   0.5000  0.7500  0.1010  10.25000  0.05    0.81
Q3    1   0.6439  0.7500  0.6906  10.50000  0.05    0.43
Q4    1   0.5346  0.7500  0.5127  10.50000  0.05    0.34
Q5    1   0.5566  0.4858  0.6477  11.00000  0.05    0.30
Q6    1   0.5000  0.4945  0.5905  10.50000  0.05    0.30
Q7    1   0.7212  0.6715  0.6621  11.00000  0.05    0.28
Q8    1   0.4075  0.7500  0.2788  10.50000  0.05    0.27
Q9    1   0.7355  0.5000  0.5000  10.50000  0.05    0.26
Q10   1   0.6629  0.4975  0.9099  11.00000  0.05    0.25
Q11   1   0.5000  0.6794 -0.1375  10.50000  0.05    0.25
Q12   1   0.6168  0.5037  0.5771  11.00000  0.05    0.24
Q13   1   0.5705  0.6971  0.5787  11.00000  0.05    0.24
Q14   1   0.5000  0.7500 -0.3270  10.25000  0.05    0.23
Q15   1   0.6800  0.6304  0.6950  11.00000  0.05    0.23
Q16   1   0.5980  0.5778  0.7010  11.00000  0.05    0.23
Q17   1   0.3525  0.7500  0.3273  10.50000  0.05    0.23
Q18   1   0.7337  0.6172  0.7954  11.00000  0.05    0.22
Q19   1   0.5611  0.7500 -0.1766  10.50000  0.05    0.22
Q20   1   0.4800  0.9905  0.0377  11.00000  0.05    0.21

REM The information below was added by Olex2.
REM
REM R1 = 0.0568 for 755 Fo > 4sig(Fo) and 0.0865 for all 3355 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.95, deepest hole -0.59
REM Mean Shift 0, Max Shift 0.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0865
REM R1_gt = 0.0568
REM wR_ref = 0.1213
REM GOOF = 1.083
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 3355
REM Reflections_gt = 755
REM Parameters = n/a
REM Hole = 0.95
REM Peak = -0.59
REM Flack = n/a

;
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
_database_code_depnum_ccdc_archive 'CCDC 947943'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_am1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H9 Co N O5'
_chemical_formula_weight         318.14

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'
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'
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                   20.4094(13)
_cell_length_b                   9.1206(5)
_cell_length_c                   7.1342(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.377(5)
_cell_angle_gamma                90.00
_cell_volume                     1252.78(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    45842
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
; 
We are grateful to the EPSRC Crystallographic Service for recording 
the data for am1.
  
The temperature of the crystal was controlled using the Oxford 
Cryosystem Cryostream Cobra. 
The data collection nominally covered over a hemisphere of 
Reciprocal space, by a combination of seven sets of exposures with 
different \f angles for the crystal; each 52 s exposure covered 
0.8\% in \w. 
The crystal-to-detector distance was 3.1 cm. 
Crystal decay was found to be negligible by by repeating the initial 
frames at the end of data collection and analyzing the duplicate 
reflections. 
  
Hydrogen atoms were added at calculated positions and refined using 
a riding model.  Anisotropic displacement parameters were used for all 
non-H atoms; H-atoms were given isotropic displacement parameter equal 
to 1.2 times the equivalent isotropic displacement parameter of the 
atom to which they are attached. 
Some of the thermal parameters of the carbons of the terephthalate were rather
ovalised and SIMU restraints were used to make them similar to the other atoms 
in this part of the structure.

A small twin component was not taken into consideration during the refinement
but is probably responsible for the value of the residual electron density 
which raises a C Alert in the cif checker.

Largest Q peak

Q1    2.64 eAngstroms cubed  
Distance to nearest atoms (ANgstroms)
1.20 N7  1.30 C8  1.44 C9  1.46 C10
(appears in the centre of the pyridine N-oxide ring)

 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  
'Bruker-Nonius APEX II CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        nil
_diffrn_reflns_number            2764
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         27.52
_reflns_number_total             1428
_reflns_number_gt                1084
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_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^)+(0.0959P)^2^+9.0740P] 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         1428
_refine_ls_number_parameters     94
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.1964
_refine_ls_wR_factor_gt          0.1834
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.065
_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
Co1 Co 0.0000 0.0000 0.0000 0.0118(3) Uani 1 2 d S . .
O1 O 0.08175(19) -0.1276(5) 0.1662(5) 0.0232(9) Uani 1 1 d . . .
O2 O 0.0757(2) -0.1424(5) 0.4733(5) 0.0224(9) Uani 1 1 d . . .
C2 C 0.1065(2) -0.1502(6) 0.3493(7) 0.0150(10) Uani 1 1 d U . .
C3 C 0.1811(3) -0.2023(7) 0.4270(7) 0.0217(11) Uani 1 1 d U . .
C4 C 0.2191(3) -0.2185(9) 0.3027(8) 0.0386(16) Uani 1 1 d U . .
H4A H 0.1987 -0.1957 0.1656 0.046 Uiso 1 1 calc R . .
C5 C 0.2132(3) -0.2326(9) 0.6264(8) 0.0360(15) Uani 1 1 d U . .
H5A H 0.1881 -0.2195 0.7161 0.043 Uiso 1 1 calc R . .
O6 O 0.0000 0.1216(7) 0.2500 0.0224(12) Uani 1 2 d S . .
N7 N 0.0000 0.2590(9) 0.2500 0.037(2) Uani 1 2 d S . .
C8 C -0.0615(5) 0.3319(10) 0.1761(12) 0.053(2) Uani 1 1 d . . .
H8A H -0.1040 0.2797 0.1247 0.064 Uiso 1 1 calc R . .
C9 C -0.0608(6) 0.4817(10) 0.1775(14) 0.059(2) Uani 1 1 d . . .
H9A H -0.1028 0.5359 0.1278 0.071 Uiso 1 1 calc R . .
C10 C 0.0000 0.5496(14) 0.2500 0.052(3) Uani 1 2 d S . .
H10A H 0.0000 0.6537 0.2500 0.063 Uiso 1 2 calc SR . .

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 0.0033(5) 0.0198(6) 0.0117(5) 0.0005(3) 0.0017(3) -0.0004(4)
O1 0.0151(19) 0.037(2) 0.0173(16) 0.0043(16) 0.0045(14) 0.0105(17)
O2 0.0178(19) 0.033(2) 0.0183(16) 0.0044(16) 0.0083(14) 0.0118(17)
C2 0.005(2) 0.022(3) 0.016(2) 0.0003(19) 0.0015(17) 0.0015(19)
C3 0.008(2) 0.038(3) 0.017(2) 0.003(2) 0.0011(17) 0.007(2)
C4 0.021(3) 0.079(5) 0.016(2) 0.012(3) 0.006(2) 0.018(3)
C5 0.020(3) 0.073(4) 0.018(2) 0.007(3) 0.010(2) 0.016(3)
O6 0.022(3) 0.034(3) 0.014(2) 0.000 0.010(2) 0.000
N7 0.066(6) 0.024(4) 0.028(3) 0.000 0.025(4) 0.000
C8 0.056(5) 0.055(5) 0.051(4) -0.002(4) 0.022(4) -0.016(4)
C9 0.062(6) 0.060(6) 0.055(5) 0.008(4) 0.021(4) 0.022(5)
C10 0.068(9) 0.030(6) 0.062(7) 0.000 0.027(6) 0.000

_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 O1 2.057(4) 5 ?
Co1 O1 2.057(4) . ?
Co1 O2 2.074(4) 2 ?
Co1 O2 2.074(4) 6 ?
Co1 O6 2.100(3) . ?
Co1 O6 2.100(3) 5 ?
O1 C2 1.251(6) . ?
O2 C2 1.247(6) . ?
O2 Co1 2.074(4) 2 ?
C2 C3 1.513(7) . ?
C3 C4 1.367(8) . ?
C3 C5 1.382(7) . ?
C4 C5 1.378(8) 7_546 ?
C4 H4A 0.9500 . ?
C5 C4 1.378(8) 7_546 ?
C5 H5A 0.9500 . ?
O6 N7 1.253(10) . ?
O6 Co1 2.100(3) 2 ?
N7 C8 1.362(10) . ?
N7 C8 1.362(10) 2 ?
C8 C9 1.366(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.328(12) . ?
C9 H9A 0.9500 . ?
C10 C9 1.328(12) 2 ?
C10 H10A 0.9500 . ?

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
O1 Co1 O1 179.997(2) 5 . ?
O1 Co1 O2 85.47(16) 5 2 ?
O1 Co1 O2 94.53(16) . 2 ?
O1 Co1 O2 94.53(16) 5 6 ?
O1 Co1 O2 85.47(16) . 6 ?
O2 Co1 O2 180.0 2 6 ?
O1 Co1 O6 87.84(13) 5 . ?
O1 Co1 O6 92.16(13) . . ?
O2 Co1 O6 92.45(14) 2 . ?
O2 Co1 O6 87.55(14) 6 . ?
O1 Co1 O6 92.16(13) 5 5 ?
O1 Co1 O6 87.84(13) . 5 ?
O2 Co1 O6 87.55(14) 2 5 ?
O2 Co1 O6 92.45(14) 6 5 ?
O6 Co1 O6 180.0 . 5 ?
C2 O1 Co1 131.7(3) . . ?
C2 O2 Co1 131.9(4) . 2 ?
O2 C2 O1 127.3(5) . . ?
O2 C2 C3 116.2(4) . . ?
O1 C2 C3 116.3(4) . . ?
C4 C3 C5 118.0(5) . . ?
C4 C3 C2 121.0(5) . . ?
C5 C3 C2 121.0(5) . . ?
C3 C4 C5 120.8(5) . 7_546 ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 7_546 . ?
C4 C5 C3 121.2(5) 7_546 . ?
C4 C5 H5A 119.4 7_546 . ?
C3 C5 H5A 119.4 . . ?
N7 O6 Co1 121.88(14) . . ?
N7 O6 Co1 121.88(14) . 2 ?
Co1 O6 Co1 116.2(3) . 2 ?
O6 N7 C8 119.2(5) . . ?
O6 N7 C8 119.2(5) . 2 ?
C8 N7 C8 121.5(9) . 2 ?
N7 C8 C9 118.7(9) . . ?
N7 C8 H8A 120.7 . . ?
C9 C8 H8A 120.7 . . ?
C10 C9 C8 118.3(10) . . ?
C10 C9 H9A 120.8 . . ?
C8 C9 H9A 120.8 . . ?
C9 C10 C9 124.4(12) . 2 ?
C9 C10 H10A 117.8 . . ?
C9 C10 H10A 117.8 2 . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.638
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.172
_database_code_depnum_ccdc_archive 'CCDC 947944'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_am5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H9 Co N O5'
_chemical_formula_sum            'C13 H9 Co N O5'
_chemical_formula_weight         318.14

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'
N N 0.0311 0.0180 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Imma
_symmetry_space_group_name_Hall  '-I 2b 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   19.2841(15)
_cell_length_b                   7.1837(7)
_cell_length_c                   9.2835(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1286.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    566(2)
_cell_measurement_reflns_used    1251
_cell_measurement_theta_min      4.58
_cell_measurement_theta_max      70.21

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    10.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'

_exptl_special_details           
; 
  The temperature of the crystal was controlled using the Oxford 
Cryosystem Cryostream Cobra. 
The data collection nominally covered over a hemisphere of 
Reciprocal space, by a combination of 17 sets of exposures with 
different \f angles for the crystal; each 20 s low angle and 80 s 
high angle exposure covered 1.0\% in \w. 
The crystal-to-detector distance was 5.5 cm. 
Crystal decay was found to be negligible by by repeating the initial 
frames at the end of data collection and analyzing the duplicate 
reflections. 
  
Hydrogen atoms were added at calculated positions and refined using 
a riding model.  Anisotropic displacement parameters were used for all 
non-H atoms; H-atoms were given isotropic displacement parameter equal 
to 1.2 times the equivalent isotropic displacement parameter of the 
atom to which they are attached. 

The data for this crystal was original recorded at 100K. The crystal was 
allowed to warm to room temperature over an hour, then stood overnight 
before the data was re-recorded at RT.
There are two other twin components (same cell) comprising about a third 
of the reflection total (1218 uniq refs in total) but due to the extent 
of the overlap of the spots they could not be separarted for a successful 
twin refinement. The data here is only from the major domain.
;

_diffrn_ambient_temperature      566(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        nil
_diffrn_reflns_number            2249
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.59
_diffrn_reflns_theta_max         70.40
_reflns_number_total             660
_reflns_number_gt                529
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_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^)+(0.0292P)^2^+11.6842P] 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         660
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_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 0.5000 0.0000 0.5000 0.0201(4) Uani 1 4 d S . .
O1 O 0.5000 0.2500 0.6175(7) 0.0293(16) Uani 1 4 d S . .
N2 N 0.5000 0.2500 0.7583(9) 0.0314(19) Uani 1 4 d S . .
C3 C 0.4395(5) 0.2500 0.8287(10) 0.046(2) Uani 1 2 d S . .
H3 H 0.3981 0.2500 0.7775 0.055 Uiso 1 2 calc SR . .
C4 C 0.4387(5) 0.2500 0.9761(10) 0.057(3) Uani 1 2 d S . .
H4 H 0.3969 0.2500 1.0260 0.069 Uiso 1 2 calc SR . .
C5 C 0.5000 0.2500 1.0485(14) 0.063(4) Uani 1 4 d S . .
H5 H 0.5000 0.2500 1.1487 0.076 Uiso 1 4 calc SR . .
O7 O 0.42101(16) 0.0942(4) 0.3664(4) 0.0332(9) Uani 1 1 d . . .
C8 C 0.3933(3) 0.2500 0.3503(7) 0.0252(14) Uani 1 2 d S . .
C9 C 0.3187(3) 0.2500 0.2986(8) 0.0303(17) Uani 1 2 d S . .
C10 C 0.2837(3) 0.0872(7) 0.2741(9) 0.066(2) Uani 1 1 d . . .
H10 H 0.3060 -0.0256 0.2902 0.079 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 0.0177(7) 0.0165(6) 0.0261(8) -0.0005(6) 0.000 0.000
O1 0.041(4) 0.020(3) 0.027(4) 0.000 0.000 0.000
N2 0.045(5) 0.023(4) 0.026(4) 0.000 0.000 0.000
C3 0.048(5) 0.041(4) 0.049(5) 0.000 0.004(4) 0.000
C4 0.065(6) 0.061(6) 0.046(6) 0.000 0.016(5) 0.000
C5 0.084(11) 0.079(10) 0.027(6) 0.000 0.000 0.000
O7 0.0270(17) 0.0237(17) 0.049(2) -0.0008(16) -0.0149(16) 0.0015(15)
C8 0.029(4) 0.026(3) 0.020(3) 0.000 0.000(3) 0.000
C9 0.025(3) 0.020(3) 0.046(5) 0.000 0.001(3) 0.000
C10 0.036(3) 0.019(2) 0.143(7) 0.005(4) -0.030(4) -0.001(2)

_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 O7 2.078(3) 9_656 ?
Co1 O7 2.078(3) . ?
Co1 O7 2.078(3) 4_556 ?
Co1 O7 2.078(3) 12_655 ?
Co1 O1 2.101(3) . ?
Co1 O1 2.101(3) 9_656 ?
O1 N2 1.308(11) . ?
O1 Co1 2.101(3) 2_655 ?
N2 C3 1.336(9) 2_655 ?
N2 C3 1.336(9) . ?
C3 C4 1.369(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(11) . ?
C4 H4 0.9300 . ?
C5 C4 1.360(11) 2_655 ?
C5 H5 0.9300 . ?
O7 C8 1.249(4) . ?
C8 O7 1.249(4) 11_565 ?
C8 C9 1.517(9) . ?
C9 C10 1.369(6) . ?
C9 C10 1.369(6) 11_565 ?
C10 C10 1.375(10) 7_545 ?
C10 H10 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
O7 Co1 O7 180.0 9_656 . ?
O7 Co1 O7 94.29(19) 9_656 4_556 ?
O7 Co1 O7 85.71(19) . 4_556 ?
O7 Co1 O7 85.71(19) 9_656 12_655 ?
O7 Co1 O7 94.29(19) . 12_655 ?
O7 Co1 O7 180.00(12) 4_556 12_655 ?
O7 Co1 O1 88.20(14) 9_656 . ?
O7 Co1 O1 91.80(14) . . ?
O7 Co1 O1 88.20(14) 4_556 . ?
O7 Co1 O1 91.80(14) 12_655 . ?
O7 Co1 O1 91.80(14) 9_656 9_656 ?
O7 Co1 O1 88.20(14) . 9_656 ?
O7 Co1 O1 91.80(14) 4_556 9_656 ?
O7 Co1 O1 88.20(14) 12_655 9_656 ?
O1 Co1 O1 180.0 . 9_656 ?
N2 O1 Co1 121.26(16) . . ?
N2 O1 Co1 121.26(16) . 2_655 ?
Co1 O1 Co1 117.5(3) . 2_655 ?
O1 N2 C3 119.3(5) . 2_655 ?
O1 N2 C3 119.3(5) . . ?
C3 N2 C3 121.5(11) 2_655 . ?
N2 C3 C4 119.9(9) . . ?
N2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.9(10) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C4 120.8(13) . 2_655 ?
C4 C5 H5 119.6 . . ?
C4 C5 H5 119.6 2_655 . ?
C8 O7 Co1 132.6(4) . . ?
O7 C8 O7 127.2(6) 11_565 . ?
O7 C8 C9 116.3(3) 11_565 . ?
O7 C8 C9 116.3(3) . . ?
C10 C9 C10 117.4(7) . 11_565 ?
C10 C9 C8 121.3(3) . . ?
C10 C9 C8 121.3(3) 11_565 . ?
C9 C10 C10 121.3(3) . 7_545 ?
C9 C10 H10 119.3 . . ?
C10 C10 H10 119.3 7_545 . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.118
_database_code_depnum_ccdc_archive 'CCDC 947945'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_am2
_audit_creation_date             2013-06-06
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H9 Co0.35 Mn0.65 N O5'
_chemical_formula_sum            'C13 H9 Co0.35 Mn0.65 N O5'
_chemical_formula_weight         315.55
_chemical_melting_point          ?
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'
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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y, z+1/2'

_cell_length_a                   19.4519(9)
_cell_length_b                   7.3237(4)
_cell_length_c                   9.3260(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1328.58(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             639
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3486
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.057
_diffrn_reflns_theta_min         3.537
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                731
_reflns_number_total             913
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2\s(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         913
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+2.3328P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1030
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Mn1, Co1}
3. Uiso/Uaniso restraints and constraints
Uanis(Mn1) = Uanis(Co1)
4. Others
 Fixed Sof: Co1(0.0875) Mn1(0.1625)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 0.5000 0.0209(2) Uani 0.35 4 d S T P . .
O6 O 0.41983(8) 0.0977(3) 0.3649(2) 0.0395(5) Uani 1 1 d . . . . .
C7 C 0.39209(17) 0.2500 0.3483(4) 0.0294(8) Uani 1 2 d S T P . .
O1 O 0.5000 0.2500 0.6234(4) 0.0348(8) Uani 1 4 d S T P . .
C8 C 0.31805(17) 0.2500 0.2971(4) 0.0311(8) Uani 1 2 d S T P . .
N2 N 0.5000 0.2500 0.7625(5) 0.0430(12) Uani 1 4 d S T P . .
C9 C 0.28376(14) 0.0897(4) 0.2739(5) 0.0646(11) Uani 1 1 d . . . . .
H9 H 0.3065 -0.0231 0.2908 0.077 Uiso 1 1 calc R U . . .
C3 C 0.4403(3) 0.2500 0.8338(5) 0.0629(13) Uani 1 2 d S T P . .
H3 H 0.3981 0.2500 0.7825 0.075 Uiso 1 2 calc R U P . .
C4 C 0.4400(3) 0.2500 0.9800(6) 0.0753(17) Uani 1 2 d S T P . .
H4 H 0.3977 0.2500 1.0310 0.090 Uiso 1 2 calc R U P . .
C5 C 0.5000 0.2500 1.0516(8) 0.074(2) Uani 1 4 d S T P . .
H5 H 0.5000 0.2500 1.1535 0.089 Uiso 1 4 calc R U P . .
Mn1 Mn 0.5000 0.0000 0.5000 0.0209(2) Uani 0.65 4 d S T P . .

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 0.0156(3) 0.0223(4) 0.0247(4) 0.0007(3) 0.000 0.000
O6 0.0280(9) 0.0385(11) 0.0520(12) -0.0003(9) -0.0171(8) 0.0050(8)
C7 0.0227(16) 0.041(2) 0.0248(17) 0.000 -0.0067(13) 0.000
O1 0.052(2) 0.0260(18) 0.0263(19) 0.000 0.000 0.000
C8 0.0227(16) 0.036(2) 0.035(2) 0.000 -0.0088(14) 0.000
N2 0.063(3) 0.033(3) 0.033(2) 0.000 0.000 0.000
C9 0.0336(15) 0.0307(17) 0.129(3) 0.0061(19) -0.0338(18) 0.0044(13)
C3 0.062(3) 0.073(4) 0.054(3) 0.000 0.002(3) 0.000
C4 0.079(4) 0.093(5) 0.054(3) 0.000 0.020(3) 0.000
C5 0.096(6) 0.094(7) 0.033(3) 0.000 0.000 0.000
Mn1 0.0156(3) 0.0223(4) 0.0247(4) 0.0007(3) 0.000 0.000

_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 O6 2.1285(16) 9_656 ?
Co1 O6 2.1285(16) . ?
Co1 O6 2.1285(16) 3_556 ?
Co1 O6 2.1285(16) 11_655 ?
Co1 O1 2.1628(18) . ?
Co1 O1 2.1628(18) 9_656 ?
O6 C7 1.249(2) . ?
C7 O6 1.249(2) 12_565 ?
C7 C8 1.517(4) . ?
O1 Co1 2.1628(18) 2_655 ?
O1 N2 1.297(6) . ?
O1 Mn1 2.1628(18) 2_655 ?
C8 C9 1.367(3) . ?
C8 C9 1.367(3) 12_565 ?
N2 C3 1.339(6) 2_655 ?
N2 C3 1.339(6) . ?
C9 C9 1.387(5) 8_545 ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.364(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.345(7) . ?
C5 C4 1.345(7) 2_655 ?
C5 H5 0.9500 . ?

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
O6 Co1 O6 180.0 . 9_656 ?
O6 Co1 O6 94.22(10) . 11_655 ?
O6 Co1 O6 85.78(10) 9_656 11_655 ?
O6 Co1 O6 85.78(10) . 3_556 ?
O6 Co1 O6 94.22(10) 9_656 3_556 ?
O6 Co1 O6 180.00(6) 11_655 3_556 ?
O6 Co1 O1 88.25(7) 9_656 . ?
O6 Co1 O1 91.75(7) . . ?
O6 Co1 O1 88.25(7) 3_556 . ?
O6 Co1 O1 91.75(7) 11_655 . ?
O6 Co1 O1 91.75(7) 9_656 9_656 ?
O6 Co1 O1 88.25(7) . 9_656 ?
O6 Co1 O1 91.75(7) 3_556 9_656 ?
O6 Co1 O1 88.25(7) 11_655 9_656 ?
O1 Co1 O1 180.0 . 9_656 ?
C7 O6 Co1 133.67(19) . . ?
O6 C7 O6 126.6(3) 12_565 . ?
O6 C7 C8 116.70(16) 12_565 . ?
O6 C7 C8 116.70(16) . . ?
Co1 O1 Co1 115.68(15) . 2_655 ?
Co1 O1 Mn1 115.68(15) . 2_655 ?
N2 O1 Co1 122.16(8) . 2_655 ?
N2 O1 Co1 122.16(8) . . ?
N2 O1 Mn1 122.16(8) . 2_655 ?
Mn1 O1 Co1 0.0 2_655 2_655 ?
C9 C8 C7 120.85(17) . . ?
C9 C8 C7 120.85(17) 12_565 . ?
C9 C8 C9 118.3(3) . 12_565 ?
O1 N2 C3 119.8(3) . 2_655 ?
O1 N2 C3 119.8(3) . . ?
C3 N2 C3 120.4(6) 2_655 . ?
C8 C9 C9 120.85(17) . 8_545 ?
C8 C9 H9 119.6 . . ?
C9 C9 H9 119.6 8_545 . ?
N2 C3 H3 120.0 . . ?
N2 C3 C4 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C4 120.5(7) 2_655 . ?
C4 C5 H5 119.8 2_655 . ?
C4 C5 H5 119.8 . . ?

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
0 0 -2 303.77 9.6
0 0 -4 143.55 9.6
0 0 4 163.29 10.2
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9 6 7 33.17 9.02
9 -6 -7 27.96 10.74
-9 -6 -7 30.69 7.29
9 -6 7 21.22 8.51
9 -6 9 83.14 14.91
9 -7 0 -5.86 5.65
9 -7 -2 6.14 5.99
-9 -7 -2 6.01 5.4
9 -7 2 -1.58 4.77
9 -7 -4 -0.98 5.53
-9 -7 -4 3.15 4.87
9 -7 -6 0.55 5.32
-9 -7 -6 2.59 3.33
9 -7 6 -6.27 5.7
9 -8 1 133.68 19.34
9 -8 -1 151.01 20.07
9 -8 3 51.28 12.35
-9 -8 -3 60.65 12.45
9 -8 -3 54.85 13.31
-9 -8 -5 54.71 11.51
-9 -9 -2 0.04 6.23
10 0 0 5172.26 49.89
-10 0 0 5190.52 64.79
-10 0 0 5136.03 49.43
-10 0 -2 102.22 10.1
10 0 -2 104 9.42
10 0 2 92.14 9.6
-10 0 2 110.43 9.71
10 0 4 291.47 18.57
10 0 -4 294.54 18.38
-10 0 4 302.86 18.47
-10 0 -4 289.89 19.09
10 0 4 288.53 18.88
10 0 -6 145.22 15.2
10 0 6 127.21 14.62
10 0 6 128.15 6.11
10 0 -8 319.21 25.46
10 0 8 349.27 27.14
10 0 -10 56.06 12.74
10 0 10 72.51 15.38
10 1 -1 200.93 11.57
10 -1 1 208.81 14.29
10 -1 1 178.63 8.98
-10 -1 1 191.66 11.58
-10 -1 1 196.34 12.03
10 1 1 194.9 12.38
-10 -1 -1 178.6 7.84
10 -1 -1 193.59 11.84
-10 -1 -1 210.12 12.92
-10 1 1 199.78 11.99
-10 -1 -3 11.79 4.37
10 -1 3 9.59 1.9
10 -1 3 6.88 3.61
-10 -1 -3 11.87 4.36
-10 1 3 9.96 3.87
10 1 -3 10.71 3.87
10 -1 -3 9.87 3.78
-10 -1 3 8.22 3.8
10 -1 3 14.01 4.65
10 1 3 8.08 3.58
10 1 5 18.92 5.82
10 1 -5 20.7 6.01
10 -1 5 16.84 2.78
10 -1 -5 9.54 4.94
10 -1 5 14.06 5.61
10 1 5 23.01 6.23
10 1 7 62.7 5.29
10 1 -7 59.41 10.69
10 -1 -7 91.74 13.43
10 -1 7 75.71 7.35
10 -1 7 64.06 11.98
10 1 7 70.62 12.11
10 1 -9 6.06 6.1
10 -1 -9 -3.27 5.89
10 -1 9 6.71 6.57
10 1 9 -0.74 4.94
-10 2 0 411.37 17.78
-10 2 0 418.39 20.05
-10 -2 0 413.36 16.33
-10 -2 0 401.79 16.04
10 -2 0 376.53 16.77
-10 -2 -2 886.92 18.14
-10 -2 -2 949.55 29.81
10 -2 2 1012.86 33.51
-10 -2 2 1009.12 30.63
10 -2 2 899.99 31.78
10 2 2 970.58 27.69
10 -2 -2 965.36 30.41
-10 -2 -2 998.89 28.44
-10 2 2 993.03 31.01
10 -2 2 916.09 23.19
10 -2 4 790.79 33.2
10 -2 -4 786.35 31.97
10 -2 4 724.14 31.57
-10 -2 4 778.44 31.12
10 2 4 739.83 28.62
-10 2 -4 780.08 32.47
-10 2 4 747.19 31.11
-10 -2 -6 347.66 12.05
10 -2 6 356.02 16.14
10 -2 6 385.57 25.91
10 2 6 341.62 23.01
10 -2 -6 391.91 25.75
-10 -2 -8 172.63 11.06
10 -2 -8 153.45 18.42
10 -2 8 173.48 19.59
10 2 8 170.01 19.15
10 -2 -10 121.09 18.88
10 -2 10 128.69 19.75
10 2 10 152.87 20.69
-10 -3 1 37.55 6.36
-10 3 1 38.51 6.65
10 -3 1 36.76 7.19
-10 3 1 41.88 6.71
-10 -3 1 36 4.46
10 -3 1 31.75 5.76
-10 -3 -1 41.16 5.33
10 -3 -1 37.07 6.52
-10 3 1 40.71 7.28
10 3 1 38.03 4.91
-10 3 -1 31.39 6.46
-10 3 3 3.09 3.74
-10 -3 -3 8.26 2.54
-10 -3 3 9.14 4.43
-10 -3 -3 9.43 3.57
10 -3 3 4.68 3.06
10 -3 3 11.87 4.84
10 -3 -3 3.59 3.47
-10 3 3 3.27 3
10 -3 3 2.97 3.79
10 3 3 7.62 3.24
-10 3 -3 9.07 4.1
-10 -3 -5 22.7 4.01
10 -3 5 29.27 7.56
10 -3 -5 19.85 6.61
10 3 5 18.94 5.54
10 -3 7 152.31 13.25
10 -3 -7 163.5 18.75
10 -3 7 189.09 19.6
10 3 7 181.4 18.17
-10 -3 -7 181.04 11.57
10 3 9 11.96 7.5
10 -3 -9 5.39 6.07
10 -3 9 23.76 8.79
-10 4 0 665.96 29.05
10 -4 0 691 28.63
-10 -4 2 327.23 20.67
10 -4 2 330.73 21.1
10 -4 2 296.26 20.22
10 4 2 300.98 13.55
-10 -4 2 280.27 10.07
-10 4 -2 327.45 21.09
10 -4 -2 304.32 20.59
10 -4 2 290.07 18.24
-10 4 2 312.87 16.84
-10 -4 -4 189.49 13.36
-10 4 4 216.45 13.96
10 -4 4 175.07 16.74
10 4 4 194.77 14.32
10 -4 -4 187.78 17.79
-10 -4 -4 190.02 12.47
10 -4 6 203.27 19.99
10 -4 -6 201.54 20.36
-10 -4 -6 231.52 14.29
10 4 6 197.97 17.61
10 4 8 112.39 16.18
10 -4 -8 96.87 16.52
10 -4 8 131.32 17.78
10 4 10 20.71 11.29
10 -5 1 14.98 5.4
10 -5 1 19.34 6.19
10 -5 -1 6.1 5.43
10 -5 3 -2.16 3.41
-10 -5 -3 5.81 3.81
-10 -5 -3 2.01 2.7
10 -5 -3 -4.85 4.41
10 -5 3 -0.83 3.34
10 5 3 0.79 2.05
-10 -5 5 11.69 3.25
10 -5 -5 6.99 6.85
-10 5 5 11.25 3.85
10 -5 5 10.93 6.23
-10 -5 -5 7.64 3.92
10 5 5 11.95 4.52
-10 -5 -7 28.16 6.22
10 -5 7 27.83 9.39
10 -5 -7 21.49 8.72
10 5 7 21.36 7.55
10 -5 9 1.1 5.22
10 5 9 -7.58 6.82
10 -6 0 2.9 4.43
10 -6 -2 391.6 27.48
10 -6 2 451.14 28.48
-10 -6 -4 237.15 13.55
10 -6 4 247.99 21.07
10 6 4 232.15 13.99
10 -6 -4 273.19 24.49
-10 -6 -4 208.5 17.43
10 -6 6 152.8 18.39
10 6 6 179.01 16.18
10 -6 -6 199.93 22.81
-10 -6 -6 145.93 14.58
10 -6 8 16.36 8.13
10 -7 1 20.16 7.74
10 -7 -1 20.39 7.88
10 -7 3 -8.59 5.86
10 -7 -3 -3.34 5.73
-10 -7 -3 -6.11 4.78
-10 -7 -5 1.24 3.96
10 -7 -5 10.77 8.63
10 -7 7 10.06 6.23
10 -8 0 230.88 25.97
10 -8 -2 59.57 13.22
10 -8 2 65.81 14.27
-10 -8 -2 74.77 13.81
-10 -8 -4 55.07 11.08
10 -8 4 48.52 13.13
-10 -9 -1 4.8 6.13
11 0 1 2286.71 27.81
11 0 -1 2362.38 40.47
11 0 1 2241.02 45.83
-11 0 1 2287.56 45.23
-11 0 -1 2351.23 46.99
-11 0 1 2353.04 40.45
-11 0 -1 2268.65 28.04
-11 0 -3 49.87 7.81
-11 0 3 39.31 6.66
11 0 -3 45.83 7.63
-11 0 -3 34.14 6.54
11 0 3 47.31 7.96
11 0 -5 211.8 17.59
11 0 5 193.31 16.73
11 0 5 241.04 19
11 0 -7 760.83 37.34
11 0 7 709.3 36.7
11 0 7 665.08 14.09
11 0 -9 160.27 19.71
11 0 9 162.03 21.07
-11 1 0 0.12 1.69
-11 -1 0 2.84 2.03
-11 -1 0 1.38 2.37
11 -1 0 -0.9 1.8
11 1 -2 36.92 5.96
-11 -1 -2 41.69 7.11
11 -1 2 28.99 3.42
-11 1 2 37.44 6.19
11 -1 -2 34.21 5.94
-11 -1 2 33.14 5.77
11 -1 2 32.29 6.61
11 1 2 27.48 5.45
-11 -1 -2 31 5.74
-11 1 -4 53.77 9.21
-11 -1 -4 44.47 7.66
11 1 -4 70.9 9.55
11 -1 4 29.86 2.68
11 -1 4 40.39 7.96
-11 1 4 44 7.93
11 -1 -4 43.69 8
-11 -1 4 51.44 8.42
11 -1 4 34.76 2.84
11 -1 4 37.07 7.99
11 1 4 33.92 7.3
11 1 -6 1.33 3.49
11 -1 -6 2.12 3.74
11 -1 6 -0.72 1.54
11 -1 6 5.32 4.15
11 1 6 4.49 4.34
11 1 -8 3 5
11 -1 -8 20.53 8
11 -1 8 3.22 4.52
11 1 8 12.18 6.85
11 1 -10 2.86 6.7
11 -1 -10 0.19 6.61
11 -1 10 10.34 8.17
11 1 10 -6.2 7.08
-11 2 -1 496.55 23.34
-11 -2 -1 457.56 15.54
-11 -2 1 469.44 19.71
11 -2 1 456.69 22.68
-11 -2 1 467.56 18.26
-11 -2 -1 474.51 19.24
11 -2 -1 464.23 20.28
11 -2 1 445.53 17.45
11 2 1 457.52 18.71
-11 2 1 443.39 21.74
-11 2 1 480.59 21.05
11 -2 3 965.67 35.66
-11 -2 -3 924.37 31.36
11 -2 3 939.62 35.04
11 -2 -3 972.84 34.18
11 2 3 937.96 30.67
-11 2 -3 947.55 35.03
-11 -2 -3 1011.94 32.39
-11 -2 3 1042.97 34.26
-11 2 3 1041.43 34.88
11 -2 3 898.38 22.82
11 -2 5 102.37 7.97
11 -2 -5 108.88 13.14
11 -2 5 100.33 13.08
11 2 5 112.43 12.75
11 -2 -7 207.43 20.14
11 -2 7 209.59 20.8
11 -2 7 209.35 12.95
11 2 7 197.72 19.3
11 -2 -9 109.03 17.26
11 -2 9 102.11 16.68
11 2 9 81.26 15.12
-11 -3 0 2 2.35
-11 3 0 -0.2 2.78
-11 3 0 -2.9 3.13
11 -3 0 0.83 2.55
-11 -3 0 2.28 2.42
11 -3 2 106.22 12.23
-11 3 2 89.38 9.79
-11 -3 2 114.49 11.63
-11 3 2 119.2 12.67
11 -3 2 91.72 11.48
-11 -3 2 103.74 8.11
11 -3 -2 89.62 10.85
11 3 2 103.51 9.09
-11 -3 -2 105.86 9.65
-11 3 -2 97.95 11.85
11 -3 2 87.38 8.92
-11 3 2 105.4 11.74
-11 -3 -4 81.94 9.57
11 -3 4 94.06 12.26
11 -3 -4 79.06 11.04
11 3 4 93.73 10.45
-11 -3 -4 84.58 6.51
11 -3 6 189.79 13.71
-11 -3 -6 206.9 10.54
11 -3 -6 193.86 19.32
11 -3 6 203.28 19.65
11 3 6 183.26 17.09
11 -3 -8 32.69 9.79
11 -3 8 22.99 8.14
11 3 8 21.32 8.27
11 3 10 10.75 8.38
-11 -4 1 468.2 23.71
11 -4 1 449.94 24.29
-11 -4 1 379.34 12.13
11 -4 -1 437.43 24.06
11 -4 1 432.84 22.67
11 -4 3 174.62 14.2
-11 -4 -3 187.75 14.08
-11 4 3 189.89 14.07
-11 -4 3 180.98 10.19
11 -4 3 178.37 16.84
11 4 3 196.99 13.1
11 -4 -3 183.82 17.18
-11 -4 -3 171.61 12.01
-11 4 5 577.65 24.08
11 -4 5 548.09 31.43
11 -4 -5 583.7 32.61
11 4 5 590.17 27.48
-11 -4 -5 600.96 21.58
11 -4 -7 110.06 16.45
11 -4 7 113.09 16.14
11 4 7 99.4 14.2
11 -4 -9 89.69 16.9
11 -4 9 103.78 17.25
11 4 9 73.47 14.57
11 -5 0 -5.38 3.9
11 -5 2 -6.78 3.88
11 5 2 0.05 1.4
11 -5 -2 2.36 4.93
11 -5 4 5.19 3.19
11 -5 -4 15.17 6.59
-11 -5 -4 29.04 6.14
11 -5 4 15.41 6.24
11 5 4 19.45 4.88
-11 -5 -4 20.28 4.96
11 -5 -6 1.73 5.71
-11 -5 -6 -1.26 2.36
11 -5 6 4.4 4.77
11 5 6 9.22 6.22
11 -5 -8 -5.67 7.13
11 -5 8 -15.24 7.64
11 5 8 0 6.17
11 -6 -1 52.87 10.91
11 -6 1 86.59 12.98
11 -6 3 376.98 26.29
-11 -6 -3 400.59 20.1
11 -6 -3 419.18 29.65
-11 -6 -3 385.15 23.26
11 -6 5 178.62 19.77
11 -6 -5 184.09 21.18
-11 -6 -5 160.35 15.07
11 -6 -7 19.7 8.98
11 -6 7 26.01 9.07
11 -7 0 -2.08 4.76
11 -7 2 1.83 3.92
-11 -7 -2 4.83 4.08
11 -7 -2 -5.29 5.78
11 -7 -4 14.17 8.15
-11 -7 -4 4.43 4.85
11 -7 4 -4.35 5.59
11 -7 6 -18.43 7.44
11 -8 -1 162.68 21.14
11 -8 1 121.91 18.11
-11 -8 -3 14.77 7.19
11 -8 3 31.47 10.64
11 -8 5 71.35 15.22
12 0 0 2407.07 37.2
-12 0 0 2393.15 49.11
-12 0 0 2417.58 37.49
12 0 -2 862.59 27.91
-12 0 2 800.26 28.51
12 0 2 831.15 30.66
-12 0 -2 896.63 31.61
-12 0 2 889.07 28.67
-12 0 -4 1.07 3.74
-12 0 4 5.84 3.28
12 0 -4 -0.87 3.4
12 0 4 3.35 4.06
12 0 -6 334.42 23.7
12 0 6 329.35 24.32
12 0 -8 311.51 25.98
12 0 8 308.48 26.4
12 0 -10 67.35 14.89
12 0 10 76.92 16.43
-12 -1 -1 2.43 1.46
-12 1 1 4.02 2.62
12 1 -1 0.8 2.34
12 -1 1 4.66 3.53
12 1 1 3.44 3.2
-12 1 1 -2.11 2.58
12 -1 -1 2.5 2.22
-12 -1 1 1.26 2.55
-12 -1 1 1.37 2.27
12 -1 1 1.85 1.66
-12 -1 -1 0.92 2.36
-12 -1 -3 86.91 10.73
12 1 -3 85.38 9.93
12 -1 -3 72.52 9.31
-12 -1 3 80.64 9.67
12 -1 3 76.39 10.48
12 1 3 69.67 9.8
12 -1 3 52.6 3.61
-12 -1 -3 70.31 9.53
-12 1 3 75.36 9.66
-12 1 -3 68.16 9.99
12 1 -5 27.81 7.35
12 -1 -5 38.41 8.14
12 -1 5 15.4 6.49
12 1 5 33.87 8.18
12 1 -7 6.41 5.57
12 -1 -7 3.07 5.31
12 -1 7 22.53 7.97
12 1 7 14.33 6.09
12 1 -9 0.49 5.34
12 -1 -9 -0.67 5.37
12 -1 9 6.52 7.08
12 1 9 7.74 6.97
-12 2 0 343.16 17.32
-12 2 0 313.19 19.2
-12 -2 0 304.37 14.83
-12 -2 0 283.52 15.29
12 -2 0 291.54 15.46
-12 -2 -2 923.26 32.44
-12 -2 -2 788.05 16.73
-12 2 2 862.19 32.85
-12 -2 2 900.64 27.37
12 -2 2 858.15 33.86
12 2 2 869.54 28.37
12 -2 -2 847.47 29.97
-12 2 -2 945.93 35
-12 -2 2 956.04 31.1
-12 -2 -2 913.83 29.73
12 -2 2 842.57 22.83
-12 2 2 915.47 31.61
-12 -2 -4 128.24 12.7
12 -2 -4 149.91 15.01
12 -2 4 158.48 15.88
12 2 4 137.64 13.44
12 -2 4 137.37 8.64
12 -2 6 542.75 18.19
12 -2 -6 509.24 30.26
12 -2 6 511.44 31.3
12 2 6 522.9 29.44
12 -2 -8 185.69 20.65
12 -2 8 158.37 20.04
12 2 8 145.63 18.64
12 2 10 85.69 15.93
-12 -3 -1 38.38 5.64
-12 -3 1 38.97 6.79
-12 3 1 39.72 7.55
12 3 1 43.82 6.03
12 -3 -1 39.52 7.26
-12 -3 1 49.02 6.18
-12 -3 -1 52.49 6.65
-12 3 1 48.37 8.03
12 -3 1 45.78 6.99
-12 3 3 241.55 16.62
-12 -3 -3 232.69 16.59
-12 -3 3 261.71 18.9
-12 -3 3 225.09 13.41
12 -3 3 222.55 18.51
12 3 3 232.22 15.36
12 -3 -3 268.88 19.37
12 -3 3 227.53 14.08
-12 -3 -3 232.97 10.72
-12 -3 -5 175.56 8.22
12 -3 5 236.34 20.77
12 -3 -5 228.69 20.14
12 3 5 206.62 17.05
12 -3 -7 15.37 8.43
12 -3 7 10.25 6.69
12 3 7 25.9 8.06
12 -3 -9 41.09 11.63
12 -3 9 33.03 11.73
12 3 9 30.62 10.65
-12 -4 0 412.35 21.46
-12 -4 0 379.07 14.37
12 -4 0 421.85 23.17
-12 -4 2 160.87 15.02
-12 4 2 168.21 14.14
12 4 2 159.19 10.91
-12 -4 2 163.88 9.51
12 -4 -2 164.02 15.85
12 -4 2 154.17 13.5
12 -4 4 761.85 29.65
-12 4 4 742.95 28.75
-12 -4 -4 705.29 28.37
12 -4 4 751.41 36.08
12 4 4 803.76 29.73
12 -4 -4 756.87 36.2
-12 -4 -4 705.8 22.5
-12 4 6 36.12 7.33
12 -4 6 45.96 10.56
12 -4 -6 43.46 10.71
-12 -4 -6 45.27 5.76
12 4 6 34.16 8.79
12 -4 -8 73.8 14.84
12 -4 8 42.95 11.44
12 4 8 56.4 12.09
12 4 10 71.05 15.95
12 -5 -1 7.47 5.05
12 -5 1 7.12 5.22
-12 -5 -3 2.84 2.71
-12 -5 -3 1.04 2.97
12 -5 -3 0.13 3.45
12 -5 3 -5.89 4.24
12 5 3 5.02 2.96
-12 -5 3 1.21 0.84
12 -5 -5 4.29 5.13
-12 5 5 3.44 4.04
-12 -5 -5 4.08 2.83
12 -5 5 -5.64 5.34
12 5 5 -3.79 3.9
12 -5 7 12.03 7.26
12 -5 -7 6.94 6.92
12 5 7 12.98 6.56
12 5 9 12.62 8.51
12 -6 0 54.77 10.79
12 -6 -2 122.27 16.25
12 -6 2 116.23 15.19
12 -6 4 359.78 25.8
-12 -6 -4 364.03 19.56
12 -6 -4 328.35 27.84
-12 -6 -4 399.4 23.05
12 -6 -6 66.05 14.03
12 -6 6 64.96 13.67
12 -7 -1 4.67 5.78
12 -7 1 1.29 5.08
12 -7 3 1.13 4.66
12 -7 -3 14.38 7.45
-12 -7 -3 13.63 5.86
12 -7 5 -0.33 4.71
12 -7 7 -8.2 7.36
12 -8 0 171.67 21.28
-12 -8 -2 49.98 10.63
12 -8 -2 64.54 14.11
12 -8 2 57.05 13.44
12 -8 4 66.35 14.03
13 0 1 1206.69 22.41
13 0 -1 1135.61 30.39
13 0 1 1119.71 35.29
-13 0 1 1141.8 35.18
-13 0 -1 1215.41 37.14
-13 0 1 1208.37 31.29
-13 0 -1 1150.51 22.1
13 0 -3 126.74 12.3
-13 0 -3 112.6 12.62
13 0 3 136.61 13.7
-13 0 3 126 12.3
-13 0 -3 140.97 13.95
13 0 -5 145.38 15.17
13 0 5 120.06 14.44
13 0 -7 495.62 31.18
13 0 7 453.67 30.71
13 0 -9 220.48 23.74
13 0 9 196.31 22.87
-13 1 0 3.87 4.05
13 -1 0 0.48 1.84
-13 1 0 -0.81 2.11
-13 1 0 5.59 3.58
-13 -1 0 0.16 3
-13 -1 0 0.67 1.49
13 1 -2 7.28 3.59
-13 -1 -2 9.15 4.97
-13 1 -2 6.28 4.39
13 -1 -2 3.97 3.51
-13 1 2 4.65 3.43
-13 -1 2 11.14 3.94
13 -1 2 4.53 3.48
13 1 2 5.14 3.68
13 -1 2 4.78 1.67
-13 1 2 5.38 2.97
-13 -1 2 7.4 3.48
-13 1 -2 6.27 4.54
-13 -1 -2 4.67 3.29
13 1 -4 -3.36 4.08
13 -1 -4 -0.91 2.88
13 -1 4 8.09 4.69
13 1 4 2.16 3.87
13 1 -6 0.13 3.37
13 -1 6 -2.07 4.06
13 1 6 -2.02 4.23
13 1 -8 4.5 5.7
13 -1 -8 5.85 6.25
13 -1 8 -1.87 5.56
13 1 8 2.06 5.65
13 1 10 -3.31 6.17
-13 2 1 929.05 34.07
-13 2 -1 950.88 35.68
-13 -2 -1 935.77 22.66
-13 -2 1 966.26 29.53
13 2 1 938.19 29.07
-13 2 1 949.83 35.43
-13 -2 1 940.59 29.23
-13 2 -1 992.2 36.45
13 -2 -1 950.92 30.66
-13 -2 -1 935.93 30
13 -2 1 929.14 26.23
-13 2 1 985.52 31.79
-13 -2 3 133.55 13.5
13 -2 3 118.31 13.81
13 -2 -3 122.9 13.23
13 2 3 111.64 11.72
-13 -2 -3 114.51 12.26
13 -2 3 102.14 7.68
-13 -2 -3 91.98 11.32
-13 2 3 127.93 13.32
13 -2 5 420.51 14.42
13 -2 -5 482.17 28.66
13 -2 5 448.34 28.73
13 2 5 481.58 26.91
13 -2 5 427.97 14.66
13 -2 -7 182.74 19.76
13 -2 7 171.33 19.97
13 2 7 181.27 19.18
13 -2 -9 65.84 14.1
13 -2 9 70.78 14.85
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13 -3 2 529.36 28.39
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13 -3 -2 555.29 26.81
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13 -3 2 542.89 22.05
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13 -4 3 832.95 30.97
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13 -4 -5 132.01 16.53
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13 -4 -7 73.36 14.91
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14 -1 -1 32.62 6
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14 2 8 98.04 16.02
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14 -3 -7 5.66 6.1
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15 -4 -3 326.48 24.1
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15 -4 5 107.31 16.44
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15 -5 -4 0.06 6.1
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15 -7 -2 -3.3 6
15 -7 4 1.87 6.18
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16 1 -3 2.68 4.12
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16 -1 -3 5.79 4.33
16 -1 3 1.61 4.14
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16 1 -5 -3.09 4.46
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16 -1 5 6.3 5.14
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16 1 -7 6.02 5.69
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18 1 7 3.38 6.39
-18 -2 0 26.81 5.33
-18 2 0 28.56 8.98
18 -2 0 30.68 6.54
-18 2 2 218.23 20.75
-18 -2 -2 225.61 20.77
-18 2 -2 228.31 21.4
18 -2 -2 231.67 18.43
18 -2 2 224.83 13.13
-18 -2 2 250.03 18.62
-18 -2 -4 375.27 27.09
18 -2 -4 453.26 28.69
18 -2 4 413.82 30.27
18 2 4 424.71 27.49
18 -2 -6 66.01 13.28
18 -2 6 60.26 13.51
18 2 6 59.65 12.12
18 2 8 16.66 8.93
-18 3 1 -0.91 4.56
-18 -3 1 10.19 3.74
18 -3 -1 2.85 3.22
-18 -3 1 -2.69 3.32
18 -3 1 0.25 3.2
-18 3 3 68.2 11.78
-18 -3 -3 82.36 12.71
18 -3 3 69.22 8
18 3 3 62.14 10.05
18 -3 -3 81.24 12.88
-18 3 5 51.48 11.09
18 -3 -5 50.16 11.88
18 -3 5 26.11 10.3
18 3 5 39.6 9.44
18 -3 -7 11.1 8.5
18 3 7 -0.13 5.16
18 -4 0 593.18 29.9
-18 -4 -2 198.98 19.42
-18 4 2 153.99 18.18
18 -4 -2 216.86 20.11
18 -4 2 173.69 15.39
-18 4 4 10.97 6.62
-18 -4 -4 19.07 7.79
18 -4 4 14.69 8.65
18 4 4 9.76 5.38
18 -4 -4 20.67 8.52
-18 4 6 125.89 16.54
18 -4 -6 183.62 22.97
18 -4 6 147.12 21.96
18 4 6 120.98 16.43
18 -5 -1 -7.19 5.56
18 -5 1 3.46 4.68
18 -5 -3 7.01 6.07
-18 -5 -3 1.88 4.12
-18 5 3 1.03 4.31
18 -5 5 -0.04 7.19
18 -5 -5 8.7 8.28
18 -6 0 37.87 9.88
-18 -6 -2 146.43 17.71
18 -6 -2 186.27 21.77
18 -6 2 193.86 19.91
18 -6 -4 25.41 9.74
18 -7 -1 3.27 6.56
18 -7 1 -0.24 5.23
-19 0 1 85.03 13.86
19 0 -1 105.33 11.16
-19 0 -1 81.04 13.31
-19 0 1 113.75 11.37
-19 0 -1 102.94 7.85
19 0 -3 428.18 25.96
-19 0 -3 334.12 26.53
19 0 3 376.26 26.9
19 0 -5 154.96 17.73
19 0 5 109.41 16.54
19 0 -7 89.02 15.61
19 0 7 88.08 17.03
-19 -1 0 -3.8 5.03
-19 1 0 -0.75 5.41
19 -1 0 -1.46 2.82
-19 -1 0 -3.33 2.63
-19 1 0 -3.15 2.68
19 -1 2 14.25 2.93
-19 1 2 5.01 5.44
-19 -1 2 6.5 4.57
-19 -1 -2 24.14 7.84
-19 1 -2 8.7 7.06
19 -1 -2 14.63 5.8
19 1 -4 -5.38 4.76
19 -1 -4 -3.4 4.82
-19 -1 -4 2 4.31
19 -1 4 5.42 5.3
19 1 4 3.34 4.16
19 1 -6 -1.6 5.72
19 -1 -6 -0.69 4.94
19 -1 6 11.19 6.94
19 1 6 2.67 6.44
-19 -2 -1 166.93 18.55
-19 2 1 167.05 18.97
-19 2 -1 171.37 19.49
19 -2 -1 199.19 16.59
19 -2 1 161.98 12.82
-19 -2 1 201.03 15.3
-19 2 3 273.39 24.13
-19 -2 -3 270.99 23.67
19 -2 -3 297.87 22.56
19 -2 3 265.66 23.85
19 2 3 241.93 20.25
19 -2 -5 335.97 26.89
19 -2 5 292.16 27.26
19 2 5 267.83 23.5
19 -2 -7 7.14 7.19
19 2 7 23.48 8.67
-19 3 0 9.18 6.68
19 -3 0 1.64 3.75
-19 -3 -2 59.24 12.11
-19 3 2 42.3 10.87
19 -3 -2 56.06 10.77
19 -3 2 59.18 8.22
-19 3 4 -3.86 5.71
-19 -3 -4 8.33 5.96
19 -3 -4 9.07 6.14
19 -3 4 -3.72 5.17
19 3 4 7.68 5.94
19 -3 -6 60.07 13.9
19 -3 6 60.49 13.49
19 3 6 46.93 11.36
19 3 8 39.08 12.05
-19 4 1 284.16 24.21
19 -4 -1 275.65 21.72
19 -4 1 246.19 19.14
-19 -4 -3 46.85 10.31
-19 4 3 53.81 11.67
19 -4 -3 63.45 12.51
-19 4 5 17.72 8.19
19 -4 5 1.97 6.72
19 -4 -5 18.51 8.2
19 4 5 13.16 6.89
19 -5 0 -3.46 4.49
19 -5 -2 16.6 7.21
-19 -5 -2 9.4 6.2
19 -5 2 4.25 4.43
-19 -5 -4 0.58 4.97
-19 5 4 -7.37 6.92
19 -5 -4 -0.57 5.15
19 -6 -1 127.77 17.76
19 -6 1 141.86 17.33
19 -6 -3 54.07 13.22
-20 0 0 95.33 15.06
20 0 -2 369.86 23.08
-20 0 -2 336.36 27.49
20 0 -4 244.2 21.58
20 0 4 194.21 21.07
20 0 -6 69.44 13.52
20 0 6 66.86 13.96
20 -1 1 43.36 6.55
-20 1 1 59.49 12.21
-20 -1 -1 55.32 11.37
20 -1 -1 51.02 8.82
-20 1 -1 50.36 11.46
20 -1 -3 8.32 5.12
-20 -1 -3 -0.86 4.58
20 -1 3 -1.25 4.21
20 1 3 -0.98 4.41
20 -1 -5 8.39 6.18
20 -1 5 5.61 6.51
20 1 5 -7.25 5.99
20 -1 -7 8.99 7.79
20 1 7 5.09 7.11
-20 2 0 72.21 13.89
20 -2 0 68.3 9.51
-20 2 2 206.39 21.78
-20 -2 -2 204.39 21.05
-20 2 -2 210.96 22.1
20 -2 -2 261.55 20.36
-20 2 4 215.32 22.87
-20 -2 -4 212.18 21.75
20 -2 -4 262.94 23.06
20 -2 4 236.32 24.22
20 2 4 208.75 20.58
20 -2 -6 75.21 14.78
20 -2 6 50.49 12.88
20 2 6 19.18 8.32
-20 -3 -1 8.83 6.72
-20 3 1 12.05 6.9
20 -3 -1 13.36 5.75
20 -3 1 12.61 4.87
-20 3 3 11.28 7.39
-20 -3 -3 5.81 6.38
20 -3 -3 8.7 6.46
-20 3 5 23.74 9.85
20 -3 -5 29.3 11.07
20 -3 5 23 9.79
20 3 5 22.07 7.95
20 3 7 8.06 8.31
20 -4 0 403.55 25.61
-20 -4 -2 79.68 13.7
-20 4 2 110.26 16.54
20 -4 -2 116.66 15.96
-20 4 4 22.12 9.32
-20 -4 -4 20.18 7.72
20 -4 -4 36.27 11.02
-20 4 6 128.3 18.83
20 -5 -1 9.08 6.62
20 -5 1 13.31 6.4
-20 -5 -3 0.83 4.68
-20 5 3 -5.4 6.37
20 -5 -3 11.71 7.81
20 -6 0 166.23 20.19
20 -6 -2 48.83 13.51
-20 -6 -2 43.22 11.56
21 0 -1 162.11 14.28
-21 0 1 165.23 19.93
-21 0 -1 118.75 17.35
21 0 -3 291.11 22.53
-21 0 -3 262.23 24.95
21 0 -5 99.36 15.66
21 0 5 69.37 13.94
21 0 -7 66.02 14.47
21 -1 0 -0.02 3.19
-21 -1 0 -1.61 4.47
-21 1 0 -7.15 6.32
21 -1 -2 14.16 5.31
-21 1 2 17.59 8.37
-21 -1 -2 12.9 7.03
-21 1 -2 11.76 7.43
21 -1 -4 -1.18 4.88
-21 -1 -4 -9.07 6.53
21 -1 4 -1.06 4.67
21 1 4 -0.56 4.71
21 -1 -6 8.51 6.18
21 -1 6 -9.06 7.85
21 1 6 0.62 5.36
-21 -2 -1 139.04 18.19
-21 2 -1 133.62 18.59
-21 2 1 123.95 17.51
21 -2 -1 137.65 14.46
-21 2 3 214.14 23.05
-21 -2 -3 211.25 22.62
21 -2 -3 238.62 21.67
21 -2 -5 83.48 14.5
21 -2 5 79.16 15.85
21 2 5 48.2 11.56
21 2 7 56.05 13.51
-21 3 0 4.25 6.25
21 -3 0 10.09 5.49
-21 -3 -2 14.3 8.21
-21 3 2 6.43 6.29
21 -3 -2 2.01 5.43
-21 3 4 35.7 10.79
-21 -3 -4 35.65 10.69
21 -3 -4 30.43 9.61
21 3 4 32.73 9.45
-21 3 6 9.18 8.34
21 -3 -6 0.08 6.19
21 3 6 1.97 5.96
-21 -4 -1 175.76 20.74
-21 4 1 184.49 21.17
21 -4 -1 191.07 19.27
-21 -4 -3 42.63 10.97
-21 4 3 33.62 10.77
21 -4 -3 43.87 11.17
-21 4 5 104.03 16.81
21 -4 -5 143.13 20.62
-21 -5 -2 -3.28 4.88
21 -5 -2 -1.24 5.06
-21 -5 -4 7.3 5.56
-21 5 4 -6.65 7.73
21 -5 -4 5.4 8.27
-21 -6 -1 77.67 14.29
-22 0 0 259.44 25.6
22 0 -2 149.14 15.44
-22 0 2 109.75 17.33
-22 0 -2 82.82 15.15
22 0 -4 129.01 17.38
22 0 4 133.48 17.94
22 0 -6 30.41 10.56
-22 -1 1 -1.51 5.31
22 -1 -1 3.49 3.5
-22 1 1 -3.6 7.46
-22 -1 -1 -0.91 5.14
-22 1 -1 -2.27 7.28
-22 1 3 15.71 8.55
22 -1 -3 2.56 4.76
-22 -1 -3 -1.3 5.1
22 -1 -5 4.11 5.76
22 -1 5 -1.55 4.99
22 1 5 7.05 5.69
-22 -2 0 117.76 17.33
-22 2 0 129.96 18.64
-22 2 2 226.62 24.24
-22 -2 -2 199.81 22.38
22 -2 -2 227.01 19.84
-22 2 4 39.32 11.14
-22 -2 -4 60.26 13.32
22 -2 -4 60.6 12.51
22 2 4 53.38 11.58
22 -2 -6 131.07 19.79
22 2 6 105.6 18.19
-22 -3 -1 -2.5 5.8
-22 3 1 2.14 6.1
22 -3 -1 7.36 5.73
-22 3 3 -4.01 6.66
-22 -3 -3 10.19 6.84
-22 3 5 9.49 8.35
22 -3 -5 2.27 7.43
22 3 5 5.84 6.96
-22 -4 -2 47.03 11.66
-22 4 2 51.28 12.88
22 -4 -2 56.52 11.89
-22 4 4 148.97 19.98
-22 -4 -4 136.84 18.86
22 -4 -4 172.07 22.12
-22 -5 -1 -2.69 6.42
-22 -5 -3 -19.27 8.29
22 -5 -3 17.9 9.65
-23 0 1 241.57 25.96
-23 0 -1 230.48 24.97
23 0 -3 78.74 13.22
-23 0 -3 73.61 14.61
23 0 -5 148.85 19.4
-23 -1 0 -0.11 5.14
-23 1 0 -1.52 5.76
23 -1 -2 1.75 4.35
-23 1 2 3.58 7.11
-23 -1 -2 7.84 6.21
-23 1 -2 12.96 8.86
23 -1 -4 3.63 6.15
23 -1 -6 23.6 10.31
-23 2 -1 204.27 24.01
-23 -2 -1 152.93 20.46
-23 2 1 136.6 20
-23 2 3 60.13 14.13
-23 -2 -3 59.63 14.06
23 -2 -3 55.94 12.08
23 -2 -5 73.25 14.69
23 2 5 42.73 13.16
-23 -3 0 -5.08 6.19
-23 3 0 -6.48 6.88
-23 -3 -2 57.99 13.23
-23 3 2 69.65 14.8
-23 3 4 -3.3 7.62
23 -3 -4 -13.09 8.06
-23 -4 -1 37.88 11.67
-23 4 1 57.37 14.08
-23 -4 -3 123.42 18.78
-23 4 3 163.69 22.01
23 -4 -3 147.05 19.83
-24 0 0 190.12 23.78
-24 0 2 125.92 19.58
-24 0 -2 99.25 17.29
24 0 -4 93.04 15.21
-24 -1 1 8.59 7.18
-24 1 1 2.95 6.44
-24 -1 -1 -0.24 4.68
-24 1 -1 8.8 7.75
24 -1 -5 -8.19 7.99
-24 -2 0 291.19 29.11
-24 2 0 312.21 30.61
-24 2 2 53.23 13.39
-24 -2 -2 62.79 14.43
24 -2 -4 60.39 13.35

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_res_file                  
;
TITL am2 in Imma #74
CELL 0.71073 19.4519 7.3237 9.326 90 90 90
ZERR 4 0.0009 0.0004 0.0005 0 0 0
LATT 2
SYMM -X,0.5-Y,+Z
SYMM +X,-Y,-Z
SYMM -X,0.5+Y,-Z
 
SFAC C H N O Mn Co
UNIT 52 36 4 20 2.6 1.4
EADP Mn1 Co1
EXYZ Mn1 Co1
 
L.S. 12
PLAN  20
TEMP -123
REM reset to Imma #74
BOND $H
ACTA
fmap 2
REM <HKL>/Users/guyclarkson/Desktop/Xray/Walton/am2/am2.hkl</HKL>
 
WGHT    0.045600    2.332800
FVAR       0.45415
CO1   6    0.500000    0.000000    0.500000    10.08750    0.01563    0.02233 =
         0.02474    0.00070    0.00000    0.00000
O6    4    0.419829    0.097697    0.364927    11.00000    0.02804    0.03855 =
         0.05200   -0.00034   -0.01714    0.00505
C7    1    0.392091    0.250000    0.348262    10.50000    0.02265    0.04079 =
         0.02475    0.00000   -0.00666    0.00000
O1    4    0.500000    0.250000    0.623449    10.25000    0.05206    0.02601 =
         0.02627    0.00000    0.00000    0.00000
C8    1    0.318046    0.250000    0.297109    10.50000    0.02265    0.03601 =
         0.03470    0.00000   -0.00884    0.00000
N2    3    0.500000    0.250000    0.762489    10.25000    0.06255    0.03327 =
         0.03315    0.00000    0.00000    0.00000
C9    1    0.283763    0.089736    0.273911    11.00000    0.03361    0.03068 =
         0.12944    0.00608   -0.03377    0.00437
AFIX  43
H9    2    0.306478   -0.023073    0.290760    11.00000   -1.20000
AFIX   0
C3    1    0.440263    0.250000    0.833811    10.50000    0.06209    0.07277 =
         0.05371    0.00000    0.00215    0.00000
AFIX  43
H3    2    0.398065    0.250000    0.782529    10.50000   -1.20000
AFIX   0
C4    1    0.439968    0.250000    0.980038    10.50000    0.07902    0.09256 =
         0.05417    0.00000    0.01974    0.00000
AFIX  43
H4    2    0.397672    0.250000    1.030968    10.50000   -1.20000
AFIX   0
C5    1    0.500000    0.250000    1.051637    10.25000    0.09608    0.09359 =
         0.03287    0.00000    0.00000    0.00000
AFIX  43
H5    2    0.500000    0.250000    1.153503    10.25000   -1.20000
AFIX   0
MN1   5    0.500000    0.000000    0.500000    10.16250    0.01563    0.02233 =
         0.02474    0.00070    0.00000    0.00000
HKLF 4
 
REM  am2 in Imma #74
REM R1 =  0.0405 for     731 Fo > 4sig(Fo)  and  0.0548 for all     913 data
REM     59 parameters refined using      0 restraints
 
END  
     
WGHT      0.0456      2.3328 

REM Highest difference peak  1.418,  deepest hole -0.384,  1-sigma level  0.081
Q1    1   0.5000  0.2500  0.8912  10.25000  0.05    1.42
Q2    1   0.3580  0.2500  0.3195  10.50000  0.05    0.30
Q3    1   0.4082  0.1392  0.4314  11.00000  0.05    0.29
Q4    1   0.2948 -0.0077  0.3722  11.00000  0.05    0.23
Q5    1   0.3036  0.1407  0.2077  11.00000  0.05    0.23
Q6    1   0.3278 -0.0026  0.2076  11.00000  0.05    0.22
Q7    1   0.4467  0.1184  0.3601  11.00000  0.05    0.22
Q8    1   0.2953  0.1786  0.3213  11.00000  0.05    0.22
Q9    1   0.4130  0.1093  0.2967  11.00000  0.05    0.20
Q10   1   0.4016  0.3827  1.0032  11.00000  0.05    0.20
Q11   1   0.3283  0.2500  0.2621  10.50000  0.05    0.20
Q12   1   0.5000  0.4728  0.9531  10.50000  0.05    0.20
Q13   1   0.2587  0.0930  0.2043  11.00000  0.05    0.20
Q14   1   0.5000  0.2500  0.4349  10.25000  0.05    0.19
Q15   1   0.4603  0.2500  0.7880  10.50000  0.05    0.19
Q16   1   0.3740  0.2500  1.1392  10.50000  0.05    0.18
Q17   1   0.4750  0.2500  0.5840  10.50000  0.05    0.17
Q18   1   0.3927  0.2500  0.6040  10.50000  0.05    0.17
Q19   1   0.5000  0.3854  0.9136  10.50000  0.05    0.17
Q20   1   0.3599  0.0000  0.1293  11.00000  0.05    0.17

REM The information below was added by Olex2.
REM
REM R1 = 0.0405 for 731 Fo > 4sig(Fo) and 0.0548 for all 3603 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.42, deepest hole -0.38
REM Mean Shift 0, Max Shift 0.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0548
REM R1_gt = 0.0405
REM wR_ref = 0.1030
REM GOOF = 1.055
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 3603
REM Reflections_gt = 731
REM Parameters = n/a
REM Hole = 1.42
REM Peak = -0.38
REM Flack = n/a

;
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
_database_code_depnum_ccdc_archive 'CCDC 947946'