#Supplementary Material (ESI) for Dalton Transactions
#This journal is (c) The Royal Society of Chemistry 2007

#######################################################################
#
#                 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_fh562
_database_code_depnum_ccdc_archive 'CCDC 646930'

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H25 Co N5 O, 3(Cl O4), H2 O'
_chemical_formula_sum            'C9 H27 Cl3 Co N5 O14'
_chemical_formula_weight         594.64

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.186(3)
_cell_length_b                   19.876(5)
_cell_length_c                   11.545(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.72(3)
_cell_angle_gamma                90.00
_cell_volume                     2105.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    122.0(5)
_cell_measurement_reflns_used    22
_cell_measurement_theta_min      19.36
_cell_measurement_theta_max      20.19

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   '(DeTitta, 1985)'


_diffrn_ambient_temperature      122.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_standards_number         5
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  166.7
_diffrn_standards_decay_%        7.8
_diffrn_reflns_number            8275
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         28.43
_reflns_number_total             5312
_reflns_number_gt                4223
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Enraf-Nonius Express (1994)'
_computing_cell_refinement       'Enraf-Nonius Express (1994)'
_computing_data_reduction        'DREAR (Blessing, 1987)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (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      sigma
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5312
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0587
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.553
_refine_ls_restrained_S_all      1.553
_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
Co Co 0.74599(3) 0.125266(16) 0.25968(2) 0.01106(7) Uani 1 1 d . . .
O1 O 0.58378(16) 0.07925(8) 0.32668(12) 0.0136(3) Uani 1 1 d . . .
N1 N 0.7471(2) 0.04650(11) 0.15716(18) 0.0163(4) Uani 1 1 d . . .
H11A H 0.821(3) 0.0255(14) 0.165(2) 0.034(9) Uiso 1 1 d . . .
H11B H 0.743(3) 0.0587(14) 0.085(2) 0.034(8) Uiso 1 1 d . . .
C1 C 0.6259(3) 0.00003(12) 0.1805(2) 0.0140(5) Uani 1 1 d . . .
H1A H 0.561(3) -0.0057(12) 0.113(2) 0.023(7) Uiso 1 1 d . . .
H1B H 0.659(3) -0.0421(13) 0.200(2) 0.020(7) Uiso 1 1 d . . .
C2 C 0.5442(2) 0.02571(11) 0.27967(19) 0.0137(5) Uani 1 1 d . . .
C3 C 0.4184(3) -0.01192(13) 0.3208(2) 0.0189(5) Uani 1 1 d . . .
H3A H 0.440(3) -0.0591(15) 0.328(2) 0.034(8) Uiso 1 1 d . . .
H3B H 0.392(3) 0.0042(13) 0.393(2) 0.032(8) Uiso 1 1 d . . .
H3C H 0.345(3) -0.0065(15) 0.268(3) 0.047(10) Uiso 1 1 d . . .
N2 N 0.74525(19) 0.20242(9) 0.36482(15) 0.0121(4) Uani 1 1 d . . .
C4 C 0.8286(3) 0.25803(12) 0.3109(2) 0.0155(5) Uani 1 1 d . . .
H4A H 0.764(3) 0.2810(12) 0.253(2) 0.023 Uiso 1 1 d . . .
H4B H 0.856(3) 0.2912(12) 0.366(2) 0.023 Uiso 1 1 d . . .
C5 C 0.9592(3) 0.22768(12) 0.2567(2) 0.0168(5) Uani 1 1 d . . .
H5A H 1.003(3) 0.2606(13) 0.210(2) 0.025 Uiso 1 1 d . . .
H5B H 1.026(3) 0.2102(12) 0.316(2) 0.025 Uiso 1 1 d . . .
N3 N 0.9042(2) 0.16949(10) 0.18596(18) 0.0163(4) Uani 1 1 d . . .
H31A H 0.875(3) 0.1846(13) 0.111(2) 0.024 Uiso 1 1 d . . .
H31B H 0.967(3) 0.1421(13) 0.176(2) 0.024 Uiso 1 1 d . . .
C6 C 0.8159(3) 0.18353(12) 0.4805(2) 0.0184(5) Uani 1 1 d . . .
H6A H 0.765(3) 0.2025(13) 0.543(2) 0.028 Uiso 1 1 d . . .
H6B H 0.914(3) 0.2021(13) 0.485(2) 0.028 Uiso 1 1 d . . .
C7 C 0.8228(3) 0.10796(12) 0.4903(2) 0.0195(5) Uani 1 1 d . . .
H7A H 0.730(3) 0.0899(13) 0.498(2) 0.029 Uiso 1 1 d . . .
H7B H 0.884(3) 0.0933(13) 0.554(2) 0.029 Uiso 1 1 d . . .
N4 N 0.8749(2) 0.08286(10) 0.37800(17) 0.0170(4) Uani 1 1 d . . .
H41A H 0.871(3) 0.0389(14) 0.379(2) 0.025 Uiso 1 1 d . . .
H41B H 0.965(3) 0.0917(13) 0.371(2) 0.025 Uiso 1 1 d . . .
C8 C 0.5889(3) 0.22118(12) 0.3737(2) 0.0170(5) Uani 1 1 d . . .
H8A H 0.582(3) 0.2655(13) 0.408(2) 0.025 Uiso 1 1 d . . .
H8B H 0.545(3) 0.1874(13) 0.424(2) 0.025 Uiso 1 1 d . . .
C9 C 0.5133(3) 0.21990(13) 0.2531(2) 0.0178(5) Uani 1 1 d . . .
H9A H 0.509(3) 0.2642(13) 0.219(2) 0.027 Uiso 1 1 d . . .
H9B H 0.422(3) 0.2022(13) 0.259(2) 0.027 Uiso 1 1 d . . .
N5 N 0.5956(2) 0.17666(10) 0.17149(16) 0.0151(4) Uani 1 1 d . . .
H51A H 0.629(3) 0.2014(13) 0.118(2) 0.023 Uiso 1 1 d . . .
H51B H 0.538(3) 0.1507(13) 0.138(2) 0.023 Uiso 1 1 d . . .
Cl1 Cl 1.24575(6) 0.11967(3) 0.53860(5) 0.01577(11) Uani 1 1 d . . .
O11 O 1.38460(17) 0.15019(8) 0.56574(14) 0.0235(4) Uani 1 1 d . . .
O12 O 1.20513(19) 0.12693(9) 0.41742(13) 0.0272(4) Uani 1 1 d . . .
O13 O 1.13634(18) 0.15124(9) 0.60733(15) 0.0256(4) Uani 1 1 d . . .
O14 O 1.25291(18) 0.04886(8) 0.56727(14) 0.0232(4) Uani 1 1 d . . .
Cl2 Cl 0.73266(6) 0.15001(3) 0.88223(5) 0.01466(11) Uani 1 1 d . . .
O21 O 0.8223(2) 0.09447(10) 0.92280(15) 0.0423(6) Uani 1 1 d . . .
O22 O 0.58411(19) 0.13327(11) 0.89971(16) 0.0408(5) Uani 1 1 d . . .
O23 O 0.7689(2) 0.20888(9) 0.95019(15) 0.0371(5) Uani 1 1 d . . .
O24 O 0.7542(2) 0.16200(8) 0.76239(14) 0.0261(4) Uani 1 1 d . . .
Cl3 Cl 0.22346(6) 0.10504(3) 0.06132(5) 0.01636(12) Uani 1 1 d . . .
O31 O 0.36803(18) 0.07705(9) 0.08202(14) 0.0259(4) Uani 1 1 d . . .
O32 O 0.18291(19) 0.10090(10) -0.05916(14) 0.0329(5) Uani 1 1 d . . .
O33 O 0.22298(19) 0.17426(8) 0.09726(15) 0.0258(4) Uani 1 1 d . . .
O34 O 0.12176(19) 0.06803(9) 0.12819(17) 0.0336(5) Uani 1 1 d . . .
O35 O 0.0119(2) 0.03637(10) 0.74274(16) 0.0211(4) Uani 1 1 d . . .
H35A H 0.041(3) 0.0747(17) 0.730(3) 0.050(11) Uiso 1 1 d . . .
H35B H -0.029(3) 0.0388(16) 0.797(3) 0.042(11) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co 0.01031(13) 0.01069(13) 0.01234(14) -0.00066(12) 0.00217(10) -0.00053(12)
O1 0.0128(8) 0.0130(8) 0.0152(8) -0.0014(6) 0.0035(6) -0.0026(6)
N1 0.0174(11) 0.0154(11) 0.0164(10) -0.0022(8) 0.0049(8) -0.0008(9)
C1 0.0120(11) 0.0126(12) 0.0175(11) -0.0029(9) 0.0001(9) -0.0005(9)
C2 0.0131(12) 0.0124(11) 0.0154(11) 0.0013(9) 0.0001(9) 0.0024(9)
C3 0.0178(13) 0.0157(13) 0.0237(13) -0.0014(10) 0.0050(10) -0.0045(10)
N2 0.0127(9) 0.0110(9) 0.0125(9) -0.0002(7) 0.0013(7) -0.0010(7)
C4 0.0153(12) 0.0123(12) 0.0188(12) 0.0013(9) 0.0014(9) -0.0021(9)
C5 0.0147(12) 0.0164(12) 0.0190(12) 0.0030(9) -0.0005(9) -0.0031(9)
N3 0.0142(10) 0.0162(11) 0.0191(10) -0.0009(8) 0.0052(8) 0.0001(8)
C6 0.0250(14) 0.0170(12) 0.0130(11) -0.0013(9) -0.0007(10) -0.0018(10)
C7 0.0272(14) 0.0169(13) 0.0139(11) 0.0026(9) -0.0029(10) -0.0048(10)
N4 0.0172(10) 0.0105(10) 0.0230(11) 0.0020(8) -0.0017(8) -0.0010(8)
C8 0.0163(12) 0.0163(12) 0.0187(12) -0.0027(10) 0.0046(9) 0.0008(10)
C9 0.0120(12) 0.0170(13) 0.0245(13) -0.0012(10) 0.0027(10) 0.0015(10)
N5 0.0145(10) 0.0171(11) 0.0138(10) 0.0005(8) 0.0009(8) -0.0005(8)
Cl1 0.0161(3) 0.0146(3) 0.0167(3) -0.0005(2) 0.0023(2) -0.0004(2)
O11 0.0157(9) 0.0268(10) 0.0282(9) 0.0005(8) 0.0025(7) -0.0080(7)
O12 0.0334(10) 0.0288(10) 0.0188(9) 0.0023(8) -0.0035(7) 0.0030(9)
O13 0.0190(9) 0.0273(10) 0.0310(10) -0.0101(8) 0.0059(7) 0.0031(8)
O14 0.0268(10) 0.0151(9) 0.0280(9) 0.0036(7) 0.0046(7) -0.0014(7)
Cl2 0.0149(3) 0.0154(3) 0.0139(2) 0.0011(2) 0.0023(2) 0.0004(2)
O21 0.0556(14) 0.0485(13) 0.0233(10) 0.0105(9) 0.0087(9) 0.0367(11)
O22 0.0187(10) 0.0605(15) 0.0441(12) -0.0102(11) 0.0125(8) -0.0131(10)
O23 0.0635(15) 0.0260(11) 0.0221(10) -0.0065(8) 0.0047(9) -0.0179(10)
O24 0.0397(11) 0.0242(10) 0.0146(8) 0.0031(7) 0.0048(7) -0.0015(9)
Cl3 0.0132(3) 0.0166(3) 0.0196(3) -0.0010(2) 0.0034(2) 0.0001(2)
O31 0.0144(9) 0.0314(10) 0.0316(10) 0.0018(8) -0.0008(7) 0.0044(8)
O32 0.0246(10) 0.0498(13) 0.0237(10) -0.0130(9) -0.0057(8) 0.0093(9)
O33 0.0305(10) 0.0144(9) 0.0322(10) -0.0020(8) -0.0006(8) -0.0010(8)
O34 0.0263(10) 0.0201(10) 0.0565(13) 0.0114(9) 0.0230(9) 0.0020(8)
O35 0.0210(10) 0.0219(11) 0.0210(10) -0.0004(8) 0.0053(8) 0.0023(8)

_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
Co N3 1.931(2) . ?
Co O1 1.9402(15) . ?
Co N4 1.956(2) . ?
Co N2 1.9559(18) . ?
Co N1 1.963(2) . ?
Co N5 1.963(2) . ?
O1 C2 1.241(3) . ?
N1 C1 1.481(3) . ?
N1 H11A 0.80(3) . ?
N1 H11B 0.86(3) . ?
C1 C2 1.488(3) . ?
C1 H1A 0.97(2) . ?
C1 H1B 0.92(2) . ?
C2 C3 1.474(3) . ?
C3 H3A 0.96(3) . ?
C3 H3B 0.94(3) . ?
C3 H3C 0.89(3) . ?
N2 C8 1.492(3) . ?
N2 C4 1.497(3) . ?
N2 C6 1.504(3) . ?
C4 C5 1.505(3) . ?
C4 H4A 0.98(2) . ?
C4 H4B 0.95(2) . ?
C5 N3 1.490(3) . ?
C5 H5A 0.95(2) . ?
C5 H5B 0.97(2) . ?
N3 H31A 0.94(2) . ?
N3 H31B 0.80(3) . ?
C6 C7 1.507(3) . ?
C6 H6A 0.95(2) . ?
C6 H6B 0.97(3) . ?
C7 N4 1.489(3) . ?
C7 H7A 0.93(3) . ?
C7 H7B 0.95(3) . ?
N4 H41A 0.88(3) . ?
N4 H41B 0.86(3) . ?
C8 C9 1.526(3) . ?
C8 H8A 0.97(3) . ?
C8 H8B 0.99(2) . ?
C9 N5 1.506(3) . ?
C9 H9A 0.96(3) . ?
C9 H9B 0.92(3) . ?
N5 H51A 0.86(2) . ?
N5 H51B 0.82(3) . ?
Cl1 O11 1.4335(17) . ?
Cl1 O12 1.4380(16) . ?
Cl1 O14 1.4468(17) . ?
Cl1 O13 1.4523(17) . ?
Cl2 O24 1.4270(17) . ?
Cl2 O22 1.4281(18) . ?
Cl2 O23 1.4390(18) . ?
Cl2 O21 1.4421(18) . ?
Cl3 O32 1.4252(17) . ?
Cl3 O33 1.4371(18) . ?
Cl3 O34 1.4416(17) . ?
Cl3 O31 1.4492(17) . ?
O35 H35A 0.82(3) . ?
O35 H35B 0.74(3) . ?

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
N3 Co O1 177.31(8) . . ?
N3 Co N4 93.48(9) . . ?
O1 Co N4 88.24(8) . . ?
N3 Co N2 86.65(8) . . ?
O1 Co N2 95.55(7) . . ?
N4 Co N2 85.66(8) . . ?
N3 Co N1 94.12(9) . . ?
O1 Co N1 83.71(8) . . ?
N4 Co N1 93.28(9) . . ?
N2 Co N1 178.73(9) . . ?
N3 Co N5 93.45(9) . . ?
O1 Co N5 85.26(8) . . ?
N4 Co N5 166.95(8) . . ?
N2 Co N5 83.74(8) . . ?
N1 Co N5 97.23(9) . . ?
C2 O1 Co 116.38(14) . . ?
C1 N1 Co 111.24(14) . . ?
C1 N1 H11A 107(2) . . ?
Co N1 H11A 112(2) . . ?
C1 N1 H11B 110.3(18) . . ?
Co N1 H11B 110.8(18) . . ?
H11A N1 H11B 105(3) . . ?
N1 C1 C2 109.67(19) . . ?
N1 C1 H1A 111.4(15) . . ?
C2 C1 H1A 110.5(15) . . ?
N1 C1 H1B 112.0(15) . . ?
C2 C1 H1B 107.1(15) . . ?
H1A C1 H1B 106(2) . . ?
O1 C2 C3 120.8(2) . . ?
O1 C2 C1 118.9(2) . . ?
C3 C2 C1 120.4(2) . . ?
C2 C3 H3A 111.2(16) . . ?
C2 C3 H3B 110.8(16) . . ?
H3A C3 H3B 108(2) . . ?
C2 C3 H3C 107.1(19) . . ?
H3A C3 H3C 109(2) . . ?
H3B C3 H3C 110(2) . . ?
C8 N2 C4 110.89(17) . . ?
C8 N2 C6 112.17(17) . . ?
C4 N2 C6 110.26(18) . . ?
C8 N2 Co 105.68(13) . . ?
C4 N2 Co 107.69(13) . . ?
C6 N2 Co 109.95(14) . . ?
N2 C4 C5 108.07(19) . . ?
N2 C4 H4A 108.7(14) . . ?
C5 C4 H4A 111.8(14) . . ?
N2 C4 H4B 111.0(15) . . ?
C5 C4 H4B 111.7(15) . . ?
H4A C4 H4B 106(2) . . ?
N3 C5 C4 106.42(19) . . ?
N3 C5 H5A 111.2(15) . . ?
C4 C5 H5A 109.3(15) . . ?
N3 C5 H5B 107.4(15) . . ?
C4 C5 H5B 109.9(15) . . ?
H5A C5 H5B 112(2) . . ?
C5 N3 Co 110.75(14) . . ?
C5 N3 H31A 109.3(15) . . ?
Co N3 H31A 111.1(15) . . ?
C5 N3 H31B 112.0(19) . . ?
Co N3 H31B 108.1(19) . . ?
H31A N3 H31B 106(2) . . ?
N2 C6 C7 109.26(18) . . ?
N2 C6 H6A 111.4(15) . . ?
C7 C6 H6A 111.0(15) . . ?
N2 C6 H6B 108.0(14) . . ?
C7 C6 H6B 109.8(15) . . ?
H6A C6 H6B 107(2) . . ?
N4 C7 C6 106.43(19) . . ?
N4 C7 H7A 106.6(16) . . ?
C6 C7 H7A 110.8(16) . . ?
N4 C7 H7B 111.8(15) . . ?
C6 C7 H7B 112.6(16) . . ?
H7A C7 H7B 108(2) . . ?
C7 N4 Co 104.76(15) . . ?
C7 N4 H41A 108.3(17) . . ?
Co N4 H41A 114.5(17) . . ?
C7 N4 H41B 111.2(17) . . ?
Co N4 H41B 114.0(17) . . ?
H41A N4 H41B 104(2) . . ?
N2 C8 C9 109.37(18) . . ?
N2 C8 H8A 109.8(14) . . ?
C9 C8 H8A 110.8(14) . . ?
N2 C8 H8B 106.9(14) . . ?
C9 C8 H8B 110.3(14) . . ?
H8A C8 H8B 110(2) . . ?
N5 C9 C8 111.08(19) . . ?
N5 C9 H9A 106.3(15) . . ?
C8 C9 H9A 111.4(15) . . ?
N5 C9 H9B 108.2(16) . . ?
C8 C9 H9B 108.9(15) . . ?
H9A C9 H9B 111(2) . . ?
C9 N5 Co 109.53(14) . . ?
C9 N5 H51A 109.2(17) . . ?
Co N5 H51A 114.2(17) . . ?
C9 N5 H51B 109.0(18) . . ?
Co N5 H51B 109.8(18) . . ?
H51A N5 H51B 105(2) . . ?
O11 Cl1 O12 110.93(11) . . ?
O11 Cl1 O14 109.35(10) . . ?
O12 Cl1 O14 109.09(10) . . ?
O11 Cl1 O13 109.23(10) . . ?
O12 Cl1 O13 109.51(11) . . ?
O14 Cl1 O13 108.69(10) . . ?
O24 Cl2 O22 110.69(12) . . ?
O24 Cl2 O23 110.71(11) . . ?
O22 Cl2 O23 108.06(12) . . ?
O24 Cl2 O21 109.85(11) . . ?
O22 Cl2 O21 108.08(13) . . ?
O23 Cl2 O21 109.38(12) . . ?
O32 Cl3 O33 109.44(11) . . ?
O32 Cl3 O34 110.32(12) . . ?
O33 Cl3 O34 108.84(11) . . ?
O32 Cl3 O31 109.50(10) . . ?
O33 Cl3 O31 109.59(11) . . ?
O34 Cl3 O31 109.14(11) . . ?
H35A O35 H35B 106(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Co O1 C2 -96.71(16) . . . . ?
N2 Co O1 C2 177.83(16) . . . . ?
N1 Co O1 C2 -3.21(16) . . . . ?
N5 Co O1 C2 94.61(16) . . . . ?
N3 Co N1 C1 -175.11(17) . . . . ?
O1 Co N1 C1 3.29(16) . . . . ?
N4 Co N1 C1 91.15(17) . . . . ?
N5 Co N1 C1 -81.10(17) . . . . ?
Co N1 C1 C2 -3.0(2) . . . . ?
Co O1 C2 C3 -177.59(17) . . . . ?
Co O1 C2 C1 2.3(3) . . . . ?
N1 C1 C2 O1 0.6(3) . . . . ?
N1 C1 C2 C3 -179.6(2) . . . . ?
N3 Co N2 C8 134.99(15) . . . . ?
O1 Co N2 C8 -43.46(14) . . . . ?
N4 Co N2 C8 -131.26(15) . . . . ?
N5 Co N2 C8 41.14(14) . . . . ?
N3 Co N2 C4 16.41(14) . . . . ?
O1 Co N2 C4 -162.03(13) . . . . ?
N4 Co N2 C4 110.17(15) . . . . ?
N5 Co N2 C4 -77.44(14) . . . . ?
N3 Co N2 C6 -103.75(16) . . . . ?
O1 Co N2 C6 77.80(15) . . . . ?
N4 Co N2 C6 -10.00(15) . . . . ?
N5 Co N2 C6 162.40(16) . . . . ?
C8 N2 C4 C5 -155.31(18) . . . . ?
C6 N2 C4 C5 79.8(2) . . . . ?
Co N2 C4 C5 -40.1(2) . . . . ?
N2 C4 C5 N3 48.9(2) . . . . ?
C4 C5 N3 Co -35.3(2) . . . . ?
N4 Co N3 C5 -74.59(16) . . . . ?
N2 Co N3 C5 10.85(16) . . . . ?
N1 Co N3 C5 -168.13(16) . . . . ?
N5 Co N3 C5 94.36(16) . . . . ?
C8 N2 C6 C7 100.3(2) . . . . ?
C4 N2 C6 C7 -135.6(2) . . . . ?
Co N2 C6 C7 -17.0(2) . . . . ?
N2 C6 C7 N4 45.1(3) . . . . ?
C6 C7 N4 Co -51.6(2) . . . . ?
N3 Co N4 C7 120.89(15) . . . . ?
O1 Co N4 C7 -61.18(15) . . . . ?
N2 Co N4 C7 34.53(15) . . . . ?
N1 Co N4 C7 -144.78(15) . . . . ?
N5 Co N4 C7 -1.1(5) . . . . ?
C4 N2 C8 C9 72.5(2) . . . . ?
C6 N2 C8 C9 -163.78(19) . . . . ?
Co N2 C8 C9 -44.0(2) . . . . ?
N2 C8 C9 N5 21.5(3) . . . . ?
C8 C9 N5 Co 10.9(2) . . . . ?
N3 Co N5 C9 -115.64(16) . . . . ?
O1 Co N5 C9 66.73(15) . . . . ?
N4 Co N5 C9 6.4(5) . . . . ?
N2 Co N5 C9 -29.40(15) . . . . ?
N1 Co N5 C9 149.76(15) . . . . ?


_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.43
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.082
#===END