# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
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#                                CCDC 
# 
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# 
#  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.
#
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#  fide research purposes only. It may contain copyright material
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data_kp23

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H27 Co N12 O3'
_chemical_formula_sum            'C36 H27 Co N12 O3'
_chemical_formula_weight         734.63

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           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   11.2383(7)
_cell_length_b                   11.5516(7)
_cell_length_c                   13.2395(8)
_cell_angle_alpha                82.504(3)
_cell_angle_beta                 85.045(3)
_cell_angle_gamma                83.943(3)
_cell_volume                     1689.95(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7793
_cell_measurement_theta_min      3.8
_cell_measurement_theta_max      27.1

_exptl_crystal_description       parallelopiped
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_process_details   SADABAS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26943
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         27.54
_reflns_number_total             7793
_reflns_number_gt                5699
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

_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^)+(0.1321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7680
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1908
_refine_ls_wR_factor_gt          0.1719
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
Co Co 0.27629(3) 0.23070(3) 0.24918(3) 0.03613(15) Uani 1 1 d . . .
O1 O 0.29541(17) 0.38958(17) 0.38943(15) 0.0472(5) Uani 1 1 d . . .
O2 O 0.33317(19) 0.08124(17) 0.43114(15) 0.0510(5) Uani 1 1 d . . .
O3 O 0.10171(17) 0.37847(18) 0.14333(17) 0.0556(5) Uani 1 1 d . . .
N1 N 0.0945(2) 0.0691(2) 0.1619(2) 0.0585(7) Uani 1 1 d . . .
N2 N 0.12299(19) 0.17337(19) 0.29399(17) 0.0393(5) Uani 1 1 d . . .
N3 N 0.0729(2) 0.2086(2) 0.37725(18) 0.0449(5) Uani 1 1 d . . .
N4 N 0.23387(19) 0.31546(18) 0.36329(17) 0.0388(5) Uani 1 1 d . . .
N5 N 0.3191(3) 0.2580(2) 0.0000(2) 0.0633(8) Uani 1 1 d . . .
N6 N 0.32735(19) 0.12688(18) 0.14715(16) 0.0370(5) Uani 1 1 d . . .
N7 N 0.36378(19) 0.02110(19) 0.18151(17) 0.0402(5) Uani 1 1 d . . .
N8 N 0.33561(19) 0.09149(19) 0.33560(17) 0.0393(5) Uani 1 1 d . . .
N9 N 0.5592(2) 0.1744(2) 0.2844(2) 0.0505(6) Uani 1 1 d . . .
N10 N 0.41501(18) 0.31366(18) 0.21580(16) 0.0372(5) Uani 1 1 d . . .
N11 N 0.39855(19) 0.41549(19) 0.16478(17) 0.0412(5) Uani 1 1 d . . .
N12 N 0.20916(18) 0.36370(19) 0.16449(17) 0.0395(5) Uani 1 1 d . . .
C1 C 0.0680(2) 0.0813(2) 0.2591(2) 0.0450(6) Uani 1 1 d . . .
C2 C -0.0013(3) 0.0085(3) 0.3260(3) 0.0646(9) Uani 1 1 d . . .
H2A H -0.0167 0.0192 0.3944 0.078 Uiso 1 1 calc R . .
C3 C -0.0467(4) -0.0816(3) 0.2851(4) 0.0872(13) Uani 1 1 d . . .
H3A H -0.0956 -0.1318 0.3259 0.105 Uiso 1 1 calc R . .
C4 C -0.0187(4) -0.0956(4) 0.1845(4) 0.0859(13) Uani 1 1 d . . .
H4A H -0.0475 -0.1558 0.1562 0.103 Uiso 1 1 calc R . .
C5 C 0.0507(3) -0.0211(4) 0.1275(3) 0.0746(11) Uani 1 1 d . . .
H5A H 0.0699 -0.0325 0.0595 0.090 Uiso 1 1 calc R . .
C6 C 0.1314(2) 0.2875(2) 0.4162(2) 0.0430(6) Uani 1 1 d . . .
C7 C 0.0818(3) 0.3325(3) 0.5110(2) 0.0482(7) Uani 1 1 d . . .
C8 C -0.0415(3) 0.3424(3) 0.5331(3) 0.0673(9) Uani 1 1 d . . .
H8A H -0.0915 0.3230 0.4867 0.081 Uiso 1 1 calc R . .
C9 C -0.0905(4) 0.3810(4) 0.6234(4) 0.0906(14) Uani 1 1 d . . .
H9A H -0.1734 0.3880 0.6371 0.109 Uiso 1 1 calc R . .
C10 C -0.0185(5) 0.4088(3) 0.6924(3) 0.0892(14) Uani 1 1 d . . .
H10A H -0.0522 0.4341 0.7533 0.107 Uiso 1 1 calc R . .
C11 C 0.1019(5) 0.3997(3) 0.6725(3) 0.0785(12) Uani 1 1 d . . .
H11A H 0.1505 0.4188 0.7201 0.094 Uiso 1 1 calc R . .
C12 C 0.1539(3) 0.3623(3) 0.5823(2) 0.0619(9) Uani 1 1 d . . .
H12A H 0.2369 0.3571 0.5693 0.074 Uiso 1 1 calc R . .
C13 C 0.3301(2) 0.1475(2) 0.0379(2) 0.0394(6) Uani 1 1 d . . .
C14 C 0.3446(3) 0.0574(3) -0.0218(2) 0.0555(8) Uani 1 1 d . . .
H14A H 0.3523 -0.0203 0.0077 0.067 Uiso 1 1 calc R . .
C15 C 0.3475(3) 0.0848(3) -0.1259(2) 0.0631(9) Uani 1 1 d . . .
H15A H 0.3577 0.0255 -0.1680 0.076 Uiso 1 1 calc R . .
C16 C 0.3356(3) 0.1984(3) -0.1671(2) 0.0613(8) Uani 1 1 d . . .
H16A H 0.3355 0.2189 -0.2374 0.074 Uiso 1 1 calc R . .
C17 C 0.3237(4) 0.2818(3) -0.1019(3) 0.0744(11) Uani 1 1 d . . .
H17A H 0.3183 0.3601 -0.1300 0.089 Uiso 1 1 calc R . .
C18 C 0.3651(2) -0.0015(2) 0.2830(2) 0.0391(6) Uani 1 1 d . . .
C19 C 0.4011(2) -0.1229(2) 0.3274(2) 0.0413(6) Uani 1 1 d . . .
C20 C 0.4651(3) -0.1479(3) 0.4130(2) 0.0540(8) Uani 1 1 d . . .
H20A H 0.4843 -0.0876 0.4470 0.065 Uiso 1 1 calc R . .
C21 C 0.5004(3) -0.2636(3) 0.4480(3) 0.0696(10) Uani 1 1 d . . .
H21A H 0.5436 -0.2805 0.5059 0.084 Uiso 1 1 calc R . .
C22 C 0.4732(4) -0.3529(3) 0.3994(3) 0.0702(10) Uani 1 1 d . . .
H22A H 0.4980 -0.4301 0.4237 0.084 Uiso 1 1 calc R . .
C23 C 0.4093(3) -0.3287(3) 0.3146(3) 0.0625(9) Uani 1 1 d . . .
H23A H 0.3901 -0.3897 0.2814 0.075 Uiso 1 1 calc R . .
C24 C 0.3732(3) -0.2140(2) 0.2782(2) 0.0520(7) Uani 1 1 d . . .
H24A H 0.3300 -0.1980 0.2204 0.062 Uiso 1 1 calc R . .
C25 C 0.5294(2) 0.2869(2) 0.2576(2) 0.0404(6) Uani 1 1 d . . .
C26 C 0.6006(3) 0.3740(3) 0.2699(3) 0.0668(10) Uani 1 1 d . . .
H26A H 0.5765 0.4526 0.2498 0.080 Uiso 1 1 calc R . .
C27 C 0.7072(3) 0.3409(4) 0.3124(4) 0.0904(14) Uani 1 1 d . . .
H27A H 0.7576 0.3973 0.3210 0.109 Uiso 1 1 calc R . .
C28 C 0.7402(3) 0.2247(4) 0.3423(3) 0.0803(12) Uani 1 1 d . . .
H28A H 0.8123 0.2009 0.3718 0.096 Uiso 1 1 calc R . .
C29 C 0.6641(3) 0.1450(3) 0.3276(3) 0.0625(9) Uani 1 1 d . . .
H29A H 0.6857 0.0661 0.3486 0.075 Uiso 1 1 calc R . .
C30 C 0.2874(2) 0.4454(2) 0.1325(2) 0.0400(6) Uani 1 1 d . . .
C31 C 0.2634(3) 0.5563(2) 0.0660(2) 0.0432(6) Uani 1 1 d . . .
C32 C 0.1534(3) 0.5928(3) 0.0259(3) 0.0583(8) Uani 1 1 d . . .
H32A H 0.0906 0.5453 0.0401 0.070 Uiso 1 1 calc R . .
C33 C 0.1366(3) 0.7000(3) -0.0354(3) 0.0699(10) Uani 1 1 d . . .
H33A H 0.0626 0.7240 -0.0616 0.084 Uiso 1 1 calc R . .
C34 C 0.2282(4) 0.7696(3) -0.0570(3) 0.0671(9) Uani 1 1 d . . .
H34A H 0.2162 0.8418 -0.0967 0.081 Uiso 1 1 calc R . .
C35 C 0.3383(3) 0.7335(3) -0.0202(3) 0.0618(9) Uani 1 1 d . . .
H35A H 0.4012 0.7805 -0.0368 0.074 Uiso 1 1 calc R . .
C36 C 0.3563(3) 0.6285(2) 0.0411(2) 0.0519(7) Uani 1 1 d . . .
H36A H 0.4311 0.6053 0.0661 0.062 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
Co 0.0405(2) 0.0335(2) 0.0347(3) -0.00128(16) -0.00886(15) -0.00342(14)
O1 0.0508(11) 0.0458(11) 0.0474(12) -0.0100(9) -0.0048(9) -0.0099(8)
O2 0.0726(13) 0.0463(11) 0.0334(11) -0.0037(9) -0.0138(9) 0.0046(9)
O3 0.0441(11) 0.0537(12) 0.0682(15) 0.0073(11) -0.0205(10) -0.0066(9)
N1 0.0631(16) 0.0630(17) 0.0548(17) -0.0122(14) -0.0175(13) -0.0138(13)
N2 0.0437(12) 0.0362(11) 0.0384(13) -0.0006(10) -0.0093(10) -0.0058(9)
N3 0.0441(12) 0.0418(12) 0.0473(15) -0.0006(11) -0.0031(10) -0.0031(9)
N4 0.0408(11) 0.0354(11) 0.0403(13) -0.0026(10) -0.0083(9) -0.0017(9)
N5 0.110(2) 0.0426(14) 0.0364(15) 0.0011(11) -0.0133(14) -0.0064(14)
N6 0.0445(11) 0.0357(11) 0.0311(12) 0.0004(9) -0.0095(9) -0.0054(9)
N7 0.0477(12) 0.0360(11) 0.0362(13) 0.0005(10) -0.0087(10) -0.0019(9)
N8 0.0453(12) 0.0397(12) 0.0325(12) -0.0001(10) -0.0089(9) -0.0018(9)
N9 0.0465(13) 0.0463(13) 0.0585(17) -0.0023(12) -0.0147(11) 0.0006(10)
N10 0.0387(11) 0.0368(11) 0.0360(13) -0.0016(9) -0.0073(9) -0.0036(9)
N11 0.0465(12) 0.0389(12) 0.0384(13) -0.0033(10) -0.0048(10) -0.0050(9)
N12 0.0395(11) 0.0393(12) 0.0404(13) -0.0034(10) -0.0098(9) -0.0033(9)
C1 0.0453(14) 0.0383(14) 0.0516(18) 0.0015(13) -0.0142(13) -0.0050(11)
C2 0.078(2) 0.0508(19) 0.066(2) 0.0029(16) -0.0106(18) -0.0209(16)
C3 0.100(3) 0.057(2) 0.107(4) 0.004(2) -0.004(3) -0.038(2)
C4 0.086(3) 0.074(3) 0.110(4) -0.022(3) -0.032(3) -0.028(2)
C5 0.075(2) 0.078(3) 0.080(3) -0.028(2) -0.025(2) -0.011(2)
C6 0.0456(14) 0.0420(14) 0.0404(16) -0.0012(12) -0.0035(12) -0.0033(11)
C7 0.0548(16) 0.0428(15) 0.0445(18) -0.0017(13) 0.0028(13) -0.0028(12)
C8 0.0591(19) 0.072(2) 0.066(2) -0.0067(18) 0.0052(17) 0.0080(16)
C9 0.079(3) 0.095(3) 0.087(3) -0.012(3) 0.027(2) 0.018(2)
C10 0.134(4) 0.064(2) 0.059(3) -0.009(2) 0.029(3) 0.010(2)
C11 0.124(4) 0.066(2) 0.047(2) -0.0111(18) 0.001(2) -0.019(2)
C12 0.080(2) 0.063(2) 0.0450(19) -0.0092(16) 0.0014(17) -0.0162(17)
C13 0.0457(14) 0.0416(14) 0.0313(14) -0.0013(11) -0.0072(11) -0.0067(11)
C14 0.082(2) 0.0450(16) 0.0385(17) -0.0012(13) -0.0093(15) -0.0024(15)
C15 0.084(2) 0.068(2) 0.0380(18) -0.0123(16) -0.0074(16) -0.0014(18)
C16 0.076(2) 0.075(2) 0.0318(17) 0.0020(16) -0.0056(15) -0.0112(18)
C17 0.120(3) 0.058(2) 0.042(2) 0.0116(16) -0.014(2) -0.013(2)
C18 0.0462(14) 0.0353(13) 0.0361(15) -0.0010(11) -0.0116(11) -0.0021(10)
C19 0.0485(14) 0.0381(14) 0.0354(15) 0.0012(11) -0.0069(11) 0.0003(11)
C20 0.0676(19) 0.0520(17) 0.0425(17) -0.0052(14) -0.0206(14) 0.0073(14)
C21 0.091(3) 0.068(2) 0.0421(19) 0.0087(16) -0.0190(17) 0.0246(18)
C22 0.102(3) 0.0445(18) 0.053(2) 0.0112(16) 0.000(2) 0.0179(17)
C23 0.084(2) 0.0351(15) 0.068(2) -0.0009(15) -0.0078(18) -0.0054(15)
C24 0.0657(18) 0.0405(15) 0.0504(18) 0.0000(13) -0.0163(14) -0.0047(13)
C25 0.0395(13) 0.0426(14) 0.0395(16) -0.0051(12) -0.0080(11) -0.0010(10)
C26 0.0599(19) 0.0476(18) 0.097(3) -0.0087(18) -0.0280(18) -0.0063(14)
C27 0.068(2) 0.072(3) 0.142(4) -0.019(3) -0.051(2) -0.0120(18)
C28 0.059(2) 0.076(3) 0.112(3) -0.021(2) -0.042(2) 0.0052(18)
C29 0.0563(18) 0.0585(19) 0.072(2) -0.0023(17) -0.0236(16) 0.0074(15)
C30 0.0481(14) 0.0345(13) 0.0375(15) -0.0019(11) -0.0092(11) -0.0035(11)
C31 0.0548(15) 0.0372(14) 0.0367(15) -0.0003(11) -0.0076(12) -0.0030(11)
C32 0.0638(19) 0.0507(18) 0.060(2) 0.0115(15) -0.0231(16) -0.0123(14)
C33 0.079(2) 0.061(2) 0.065(2) 0.0182(18) -0.0258(19) 0.0007(17)
C34 0.091(3) 0.0453(18) 0.060(2) 0.0143(16) -0.0120(19) -0.0037(17)
C35 0.074(2) 0.0443(17) 0.064(2) 0.0063(15) 0.0006(17) -0.0137(15)
C36 0.0597(17) 0.0435(16) 0.0516(19) 0.0005(14) -0.0069(14) -0.0058(13)

_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 N10 1.905(2) . ?
Co N4 1.906(2) . ?
Co N12 1.908(2) . ?
Co N2 1.929(2) . ?
Co N6 1.933(2) . ?
Co N8 1.940(2) . ?
O1 N4 1.255(3) . ?
O2 N8 1.253(3) . ?
O3 N12 1.252(3) . ?
N1 C1 1.318(4) . ?
N1 C5 1.345(4) . ?
N2 N3 1.288(3) . ?
N2 C1 1.429(3) . ?
N3 C6 1.355(3) . ?
N4 C6 1.342(3) . ?
N5 C13 1.306(4) . ?
N5 C17 1.339(4) . ?
N6 N7 1.284(3) . ?
N6 C13 1.433(3) . ?
N7 C18 1.336(3) . ?
N8 C18 1.353(3) . ?
N9 C25 1.317(3) . ?
N9 C29 1.347(4) . ?
N10 N11 1.282(3) . ?
N10 C25 1.431(3) . ?
N11 C30 1.351(3) . ?
N12 C30 1.360(3) . ?
C1 C2 1.386(4) . ?
C2 C3 1.393(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.369(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.337(6) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.465(4) . ?
C7 C8 1.387(4) . ?
C7 C12 1.393(5) . ?
C8 C9 1.380(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.361(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.352(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.384(5) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.375(4) . ?
C14 C15 1.372(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.351(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.365(5) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.477(4) . ?
C19 C20 1.378(4) . ?
C19 C24 1.384(4) . ?
C20 C21 1.385(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.359(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.367(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.380(4) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.384(4) . ?
C26 C27 1.365(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.371(6) . ?
C27 H27A 0.9300 . ?
C28 C29 1.364(5) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C31 1.471(4) . ?
C31 C32 1.391(4) . ?
C31 C36 1.395(4) . ?
C32 C33 1.394(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.361(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.373(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.375(4) . ?
C35 H35A 0.9300 . ?
C36 H36A 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
N10 Co N4 90.09(9) . . ?
N10 Co N12 80.22(9) . . ?
N4 Co N12 88.08(9) . . ?
N10 Co N2 169.04(9) . . ?
N4 Co N2 80.28(9) . . ?
N12 Co N2 94.14(9) . . ?
N10 Co N6 91.56(9) . . ?
N4 Co N6 172.00(8) . . ?
N12 Co N6 99.92(9) . . ?
N2 Co N6 98.69(9) . . ?
N10 Co N8 103.14(9) . . ?
N4 Co N8 92.25(9) . . ?
N12 Co N8 176.62(9) . . ?
N2 Co N8 82.61(9) . . ?
N6 Co N8 79.75(9) . . ?
C1 N1 C5 116.4(3) . . ?
N3 N2 C1 114.8(2) . . ?
N3 N2 Co 115.32(17) . . ?
C1 N2 Co 128.77(18) . . ?
N2 N3 C6 115.1(2) . . ?
O1 N4 C6 121.8(2) . . ?
O1 N4 Co 124.33(17) . . ?
C6 N4 Co 113.87(18) . . ?
C13 N5 C17 117.0(3) . . ?
N7 N6 C13 113.6(2) . . ?
N7 N6 Co 115.76(17) . . ?
C13 N6 Co 130.66(17) . . ?
N6 N7 C18 115.6(2) . . ?
O2 N8 C18 121.8(2) . . ?
O2 N8 Co 125.23(17) . . ?
C18 N8 Co 112.35(17) . . ?
C25 N9 C29 117.0(3) . . ?
N11 N10 C25 115.2(2) . . ?
N11 N10 Co 116.15(16) . . ?
C25 N10 Co 127.38(18) . . ?
N10 N11 C30 115.6(2) . . ?
O3 N12 C30 122.2(2) . . ?
O3 N12 Co 123.89(18) . . ?
C30 N12 Co 113.85(16) . . ?
N1 C1 C2 124.4(3) . . ?
N1 C1 N2 114.4(2) . . ?
C2 C1 N2 121.0(3) . . ?
C1 C2 C3 116.5(4) . . ?
C1 C2 H2A 121.8 . . ?
C3 C2 H2A 121.8 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C4 C5 N1 124.3(4) . . ?
C4 C5 H5A 117.8 . . ?
N1 C5 H5A 117.8 . . ?
N4 C6 N3 115.2(2) . . ?
N4 C6 C7 125.6(3) . . ?
N3 C6 C7 119.2(2) . . ?
C8 C7 C12 118.2(3) . . ?
C8 C7 C6 119.1(3) . . ?
C12 C7 C6 122.6(3) . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C11 C12 C7 119.9(4) . . ?
C11 C12 H12A 120.1 . . ?
C7 C12 H12A 120.1 . . ?
N5 C13 C14 123.0(3) . . ?
N5 C13 N6 114.8(2) . . ?
C14 C13 N6 122.2(2) . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C17 117.6(3) . . ?
C15 C16 H16A 121.2 . . ?
C17 C16 H16A 121.2 . . ?
N5 C17 C16 124.1(3) . . ?
N5 C17 H17A 117.9 . . ?
C16 C17 H17A 117.9 . . ?
N7 C18 N8 115.9(2) . . ?
N7 C18 C19 118.2(2) . . ?
N8 C18 C19 126.0(2) . . ?
C20 C19 C24 119.2(3) . . ?
C20 C19 C18 122.4(3) . . ?
C24 C19 C18 118.3(2) . . ?
C19 C20 C21 119.4(3) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C19 120.3(3) . . ?
C23 C24 H24A 119.9 . . ?
C19 C24 H24A 119.9 . . ?
N9 C25 C26 123.6(3) . . ?
N9 C25 N10 114.7(2) . . ?
C26 C25 N10 121.7(2) . . ?
C27 C26 C25 117.8(3) . . ?
C27 C26 H26A 121.1 . . ?
C25 C26 H26A 121.1 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C29 C28 C27 118.0(3) . . ?
C29 C28 H28A 121.0 . . ?
C27 C28 H28A 121.0 . . ?
N9 C29 C28 123.5(3) . . ?
N9 C29 H29A 118.3 . . ?
C28 C29 H29A 118.3 . . ?
N11 C30 N12 113.8(2) . . ?
N11 C30 C31 119.2(2) . . ?
N12 C30 C31 126.9(2) . . ?
C32 C31 C36 118.2(3) . . ?
C32 C31 C30 123.5(3) . . ?
C36 C31 C30 118.3(2) . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36A 119.7 . . ?
C31 C36 H36A 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 964213'
#######################################################################
#
#                 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_kp30

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 Co N8 O2, Cl O4'
_chemical_formula_sum            'C24 H18 Cl Co N8 O6'
_chemical_formula_weight         608.84

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'
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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

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                   35.6180(12)
_cell_length_b                   8.8888(3)
_cell_length_c                   17.5969(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.657(4)
_cell_angle_gamma                90.00
_cell_volume                     5177.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    38325
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.00

_exptl_crystal_description       parallelopiped
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2480
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_process_details   'Sadabs(Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38325
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4570
_reflns_number_gt                2802
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

_refine_special_details          
; 
 The structure is [Co(L)2](ClO4).

 The data was solved by direct methods. Hydrogen atoms were included in 
 calculated positions. Although one perchlorate counter anion is present 
 chemically, two crystallographically different perchlorate anions 
 (Cl1 O3A O3B O4 and Cl2 O5 O6A O6B)are located, each having half occupancy,
 from the difference Fourier map. Both are refined anisotropically. The
 oxygen atoms viz. O4 and O5 attached to Cl1 and Cl2 respectively are appeared
 with full occupancy. While the O3 and O6 atoms are found to be disordered over
 two sites and these two are split into O3A and O3B (65:35) and O6A and O6B 
 (45:55) respectively by applying PART instruction.

 Since the Cl2 is located on a crystallographic inversion center and O6 is 
 found to be disordered. Accordingly, attachment of O5 (occupancy 100%) and
 O6A (occupancy 45%) and O6B (occupancy 55%) makes the whole anion as a 
 distorted octahedral instead of tetrahedral geometry. For Cl1, it resides on
 a special position having a 2-fold axis as local symmetry and hence generates
 a disordered tetrahedron. Attempts to obtain a better data set are impeded
 by the weakly diffracting nature of the crystals.

 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^)+(0.1182P)^2^+6.5143P] 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         4569
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.2186
_refine_ls_wR_factor_gt          0.1903
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.36144(2) 0.28273(7) 0.26957(5) 0.0553(3) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.5549(3) 0.2500 0.0893(8) Uani 1 2 d S . .
Cl2 Cl 0.5000 0.0000 0.5000 0.1088(11) Uani 1 2 d S . .
O1 O 0.32187(13) 0.2555(4) 0.1639(3) 0.0731(12) Uani 1 1 d . . .
O2 O 0.31975(13) 0.3128(4) 0.3103(3) 0.0728(12) Uani 1 1 d . . .
O6A O 0.4898(6) 0.1335(19) 0.4369(14) 0.175(3) Uani 0.450(9) 1 d P A 1
O6B O 0.5005(5) -0.1096(16) 0.4418(11) 0.175(3) Uani 0.550(9) 1 d P A 2
O3A O 0.5435(4) 0.6000(11) 0.2975(7) 0.132(3) Uani 0.647(9) 1 d P B 1
O3B O 0.5119(7) 0.691(2) 0.2871(11) 0.132(3) Uani 0.353(9) 1 d P . 2
O4 O 0.5075(2) 0.4581(7) 0.1922(4) 0.126(2) Uani 1 1 d . B .
O5 O 0.4588(3) -0.0240(8) 0.4885(6) 0.175(3) Uani 1 1 d . A .
N1 N 0.40096(14) 0.3737(4) 0.3665(3) 0.0569(12) Uani 1 1 d . . .
N2 N 0.31197(17) 0.3840(6) 0.1212(3) 0.0766(15) Uani 1 1 d . . .
N3 N 0.36062(15) 0.4776(5) 0.2335(3) 0.0606(12) Uani 1 1 d . . .
N4 N 0.38326(16) 0.5819(5) 0.2772(3) 0.0651(13) Uani 1 1 d . . .
N5 N 0.40115(14) 0.1888(4) 0.2331(3) 0.0552(12) Uani 1 1 d . . .
N6 N 0.30961(17) 0.1858(6) 0.3393(4) 0.0751(15) Uani 1 1 d . . .
N7 N 0.35942(14) 0.0881(5) 0.3025(3) 0.0581(12) Uani 1 1 d . . .
N8 N 0.38065(15) -0.0175(5) 0.2918(3) 0.0600(12) Uani 1 1 d . . .
C1 C 0.4205(2) 0.3164(7) 0.4407(4) 0.0738(18) Uani 1 1 d . . .
H1 H 0.4164 0.2161 0.4508 0.089 Uiso 1 1 calc R . .
C2 C 0.4469(2) 0.4045(8) 0.5038(4) 0.084(2) Uani 1 1 d . . .
H2 H 0.4602 0.3638 0.5555 0.100 Uiso 1 1 calc R . .
C3 C 0.4530(2) 0.5518(8) 0.4880(5) 0.0797(19) Uani 1 1 d . . .
H3 H 0.4709 0.6106 0.5291 0.096 Uiso 1 1 calc R . .
C4 C 0.43291(19) 0.6132(7) 0.4126(4) 0.0707(17) Uani 1 1 d . . .
H4 H 0.4369 0.7130 0.4017 0.085 Uiso 1 1 calc R . .
C5 C 0.40708(18) 0.5234(6) 0.3544(4) 0.0593(15) Uani 1 1 d . . .
C6 C 0.3321(2) 0.5043(6) 0.1562(4) 0.0681(16) Uani 1 1 d . . .
C7 C 0.3238(2) 0.6545(7) 0.1201(4) 0.0778(19) Uani 1 1 d . . .
C8 C 0.3502(3) 0.7230(10) 0.0922(6) 0.114(3) Uani 1 1 d . . .
H8 H 0.3739 0.6735 0.0968 0.137 Uiso 1 1 calc R . .
C9 C 0.3428(4) 0.8632(13) 0.0576(6) 0.142(4) Uani 1 1 d . . .
H9 H 0.3609 0.9061 0.0370 0.170 Uiso 1 1 calc R . .
C10 C 0.3092(5) 0.9390(11) 0.0535(7) 0.146(5) Uani 1 1 d . . .
H10 H 0.3043 1.0352 0.0311 0.175 Uiso 1 1 calc R . .
C11 C 0.2838(6) 0.8757(16) 0.0812(11) 0.207(8) Uani 1 1 d . . .
H11 H 0.2607 0.9280 0.0781 0.248 Uiso 1 1 calc R . .
C12 C 0.2904(4) 0.7285(12) 0.1163(9) 0.170(6) Uani 1 1 d . . .
H12 H 0.2721 0.6853 0.1361 0.204 Uiso 1 1 calc R . .
C13 C 0.4226(2) 0.2454(7) 0.1919(4) 0.0733(18) Uani 1 1 d . . .
H13 H 0.4208 0.3475 0.1797 0.088 Uiso 1 1 calc R . .
C14 C 0.4478(2) 0.1548(8) 0.1668(5) 0.086(2) Uani 1 1 d . . .
H14 H 0.4621 0.1960 0.1372 0.103 Uiso 1 1 calc R . .
C15 C 0.4512(2) 0.0050(7) 0.1859(5) 0.082(2) Uani 1 1 d . . .
H15 H 0.4684 -0.0555 0.1703 0.099 Uiso 1 1 calc R . .
C16 C 0.4292(2) -0.0560(7) 0.2280(4) 0.0719(17) Uani 1 1 d . . .
H16 H 0.4308 -0.1580 0.2408 0.086 Uiso 1 1 calc R . .
C17 C 0.40473(18) 0.0390(6) 0.2506(4) 0.0597(15) Uani 1 1 d . . .
C18 C 0.32997(18) 0.0650(6) 0.3363(4) 0.0628(15) Uani 1 1 d . . .
C19 C 0.32241(18) -0.0836(6) 0.3657(4) 0.0599(15) Uani 1 1 d . . .
C20 C 0.2839(2) -0.1397(8) 0.3382(5) 0.087(2) Uani 1 1 d . . .
H20 H 0.2628 -0.0854 0.3010 0.105 Uiso 1 1 calc R . .
C21 C 0.2768(3) -0.2789(9) 0.3666(6) 0.111(3) Uani 1 1 d . . .
H21 H 0.2506 -0.3167 0.3492 0.133 Uiso 1 1 calc R . .
C22 C 0.3080(3) -0.3604(8) 0.4199(5) 0.096(2) Uani 1 1 d . . .
H22 H 0.3033 -0.4550 0.4370 0.115 Uiso 1 1 calc R . .
C23 C 0.3456(2) -0.3035(8) 0.4474(5) 0.089(2) Uani 1 1 d . . .
H23 H 0.3665 -0.3575 0.4853 0.107 Uiso 1 1 calc R . .
C24 C 0.3534(2) -0.1665(7) 0.4205(4) 0.0739(18) Uani 1 1 d . . .
H24 H 0.3797 -0.1294 0.4391 0.089 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 0.0578(5) 0.0339(4) 0.0713(6) -0.0036(3) 0.0206(4) 0.0008(3)
Cl1 0.116(2) 0.0549(12) 0.0874(18) 0.000 0.0264(16) 0.000
Cl2 0.104(2) 0.0625(15) 0.182(3) -0.0254(18) 0.078(2) -0.0096(15)
O1 0.073(3) 0.053(2) 0.082(3) -0.009(2) 0.015(2) -0.008(2)
O2 0.073(3) 0.051(2) 0.098(3) -0.003(2) 0.035(2) 0.011(2)
O6A 0.190(7) 0.117(5) 0.228(8) 0.017(5) 0.087(6) 0.001(4)
O6B 0.190(7) 0.117(5) 0.228(8) 0.017(5) 0.087(6) 0.001(4)
O3A 0.130(9) 0.099(7) 0.140(7) -0.010(6) 0.020(7) -0.044(5)
O3B 0.130(9) 0.099(7) 0.140(7) -0.010(6) 0.020(7) -0.044(5)
O4 0.162(6) 0.119(5) 0.106(4) 0.000(3) 0.059(4) 0.019(4)
O5 0.190(7) 0.117(5) 0.228(8) 0.017(5) 0.087(6) 0.001(4)
N1 0.057(3) 0.040(2) 0.070(3) 0.000(2) 0.019(2) 0.003(2)
N2 0.082(4) 0.057(3) 0.080(4) -0.001(3) 0.018(3) 0.005(3)
N3 0.065(3) 0.042(2) 0.072(3) -0.003(2) 0.023(3) 0.004(2)
N4 0.078(3) 0.037(2) 0.077(3) -0.004(2) 0.027(3) -0.004(2)
N5 0.059(3) 0.040(2) 0.067(3) -0.004(2) 0.023(2) -0.005(2)
N6 0.071(4) 0.059(3) 0.100(4) 0.000(3) 0.037(3) 0.002(3)
N7 0.056(3) 0.042(2) 0.075(3) -0.002(2) 0.023(3) 0.001(2)
N8 0.066(3) 0.042(2) 0.078(3) -0.001(2) 0.034(3) 0.001(2)
C1 0.079(5) 0.050(3) 0.083(5) 0.006(3) 0.018(4) 0.010(3)
C2 0.079(5) 0.082(5) 0.074(5) -0.001(4) 0.010(4) 0.014(4)
C3 0.063(4) 0.077(4) 0.089(5) -0.028(4) 0.016(4) 0.004(3)
C4 0.066(4) 0.050(3) 0.092(5) -0.016(3) 0.025(4) -0.006(3)
C5 0.066(4) 0.042(3) 0.072(4) -0.010(3) 0.028(3) -0.002(3)
C6 0.077(4) 0.044(3) 0.081(5) 0.002(3) 0.026(4) 0.009(3)
C7 0.099(5) 0.050(3) 0.077(4) 0.004(3) 0.024(4) 0.008(4)
C8 0.123(8) 0.091(6) 0.124(7) 0.037(5) 0.039(6) 0.016(5)
C9 0.185(12) 0.108(8) 0.103(7) 0.039(6) 0.019(7) -0.028(8)
C10 0.234(16) 0.060(5) 0.107(8) 0.002(5) 0.020(9) 0.022(8)
C11 0.245(18) 0.125(11) 0.28(2) 0.076(12) 0.137(16) 0.106(11)
C12 0.188(12) 0.116(8) 0.259(15) 0.074(9) 0.147(12) 0.093(8)
C13 0.085(5) 0.047(3) 0.095(5) -0.004(3) 0.042(4) -0.011(3)
C14 0.091(5) 0.076(4) 0.111(6) -0.006(4) 0.061(5) -0.017(4)
C15 0.086(5) 0.068(4) 0.107(6) -0.009(4) 0.053(4) 0.005(4)
C16 0.084(5) 0.055(3) 0.089(5) -0.003(3) 0.046(4) 0.004(3)
C17 0.070(4) 0.039(3) 0.072(4) -0.001(3) 0.029(3) 0.002(3)
C18 0.053(3) 0.052(3) 0.084(4) 0.000(3) 0.027(3) -0.001(3)
C19 0.060(4) 0.055(3) 0.073(4) -0.002(3) 0.035(3) -0.002(3)
C20 0.065(5) 0.079(5) 0.115(6) 0.013(4) 0.029(4) 0.000(4)
C21 0.083(6) 0.087(5) 0.161(8) 0.019(6) 0.045(6) -0.023(5)
C22 0.097(6) 0.069(5) 0.132(7) 0.020(4) 0.054(5) -0.008(4)
C23 0.078(5) 0.083(5) 0.114(6) 0.032(4) 0.044(5) 0.011(4)
C24 0.066(4) 0.065(4) 0.095(5) 0.008(3) 0.034(4) 0.000(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 N7 1.835(4) . ?
Co1 N3 1.841(4) . ?
Co1 O1 1.890(4) . ?
Co1 O2 1.891(4) . ?
Co1 N1 1.942(5) . ?
Co1 N5 1.943(5) . ?
Cl1 O3B 1.368(16) 2_655 ?
Cl1 O3B 1.368(16) . ?
Cl1 O4 1.430(6) 2_655 ?
Cl1 O4 1.430(6) . ?
Cl1 O3A 1.517(10) 2_655 ?
Cl1 O3A 1.517(10) . ?
Cl2 O6B 1.419(18) . ?
Cl2 O6B 1.419(18) 5_656 ?
Cl2 O5 1.423(10) . ?
Cl2 O5 1.423(10) 5_656 ?
Cl2 O6A 1.573(19) 5_656 ?
Cl2 O6A 1.573(19) . ?
O1 N2 1.341(6) . ?
O2 N6 1.343(6) . ?
O3B O3B 1.27(4) 2_655 ?
N1 C1 1.334(8) . ?
N1 C5 1.377(7) . ?
N2 C6 1.308(7) . ?
N3 N4 1.282(6) . ?
N3 C6 1.385(8) . ?
N4 C5 1.409(8) . ?
N5 C13 1.332(8) . ?
N5 C17 1.362(6) . ?
N6 C18 1.308(7) . ?
N7 N8 1.262(6) . ?
N7 C18 1.398(7) . ?
N8 C17 1.405(7) . ?
C1 C2 1.400(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.356(8) . ?
C4 H4 0.9300 . ?
C6 C7 1.461(8) . ?
C7 C12 1.338(11) . ?
C7 C8 1.354(11) . ?
C8 C9 1.369(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.352(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.304(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.429(15) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.392(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(8) . ?
C16 H16 0.9300 . ?
C18 C19 1.479(8) . ?
C19 C20 1.368(8) . ?
C19 C24 1.381(8) . ?
C20 C21 1.393(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.342(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(9) . ?
C23 H23 0.9300 . ?
C24 H24 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
N7 Co1 N3 177.0(2) . . ?
N7 Co1 O1 95.07(19) . . ?
N3 Co1 O1 82.5(2) . . ?
N7 Co1 O2 83.42(19) . . ?
N3 Co1 O2 94.76(19) . . ?
O1 Co1 O2 89.2(2) . . ?
N7 Co1 N1 102.4(2) . . ?
N3 Co1 N1 79.9(2) . . ?
O1 Co1 N1 162.45(18) . . ?
O2 Co1 N1 91.4(2) . . ?
N7 Co1 N5 79.49(19) . . ?
N3 Co1 N5 102.2(2) . . ?
O1 Co1 N5 89.39(19) . . ?
O2 Co1 N5 162.66(17) . . ?
N1 Co1 N5 95.08(19) . . ?
O3B Cl1 O3B 55.3(16) 2_655 . ?
O3B Cl1 O4 140.0(10) 2_655 2_655 ?
O3B Cl1 O4 107.4(9) . 2_655 ?
O3B Cl1 O4 107.4(9) 2_655 . ?
O3B Cl1 O4 140.0(10) . . ?
O4 Cl1 O4 106.0(5) 2_655 . ?
O3B Cl1 O3A 55.2(9) 2_655 2_655 ?
O3B Cl1 O3A 95.9(12) . 2_655 ?
O4 Cl1 O3A 97.6(6) 2_655 2_655 ?
O4 Cl1 O3A 100.8(5) . 2_655 ?
O3B Cl1 O3A 95.9(12) 2_655 . ?
O3B Cl1 O3A 55.2(9) . . ?
O4 Cl1 O3A 100.8(5) 2_655 . ?
O4 Cl1 O3A 97.5(6) . . ?
O3A Cl1 O3A 149.4(9) 2_655 . ?
O6B Cl2 O6B 180.0(14) . 5_656 ?
O6B Cl2 O5 94.6(7) . . ?
O6B Cl2 O5 85.4(7) 5_656 . ?
O6B Cl2 O5 85.4(7) . 5_656 ?
O6B Cl2 O5 94.6(7) 5_656 5_656 ?
O5 Cl2 O5 180.00(17) . 5_656 ?
O6B Cl2 O6A 86.0(10) . 5_656 ?
O6B Cl2 O6A 94.0(10) 5_656 5_656 ?
O5 Cl2 O6A 86.9(8) . 5_656 ?
O5 Cl2 O6A 93.1(8) 5_656 5_656 ?
O6B Cl2 O6A 94.0(9) . . ?
O6B Cl2 O6A 86.0(10) 5_656 . ?
O5 Cl2 O6A 93.1(8) . . ?
O5 Cl2 O6A 86.9(8) 5_656 . ?
O6A Cl2 O6A 180.0(8) 5_656 . ?
N2 O1 Co1 112.8(3) . . ?
N6 O2 Co1 112.6(3) . . ?
O3B O3B Cl1 62.4(8) 2_655 . ?
C1 N1 C5 117.7(5) . . ?
C1 N1 Co1 130.4(4) . . ?
C5 N1 Co1 111.8(4) . . ?
C6 N2 O1 116.7(5) . . ?
N4 N3 C6 122.4(5) . . ?
N4 N3 Co1 123.2(4) . . ?
C6 N3 Co1 114.4(4) . . ?
N3 N4 C5 109.4(4) . . ?
C13 N5 C17 117.8(5) . . ?
C13 N5 Co1 130.7(4) . . ?
C17 N5 Co1 111.4(4) . . ?
C18 N6 O2 116.4(5) . . ?
N8 N7 C18 122.6(5) . . ?
N8 N7 Co1 123.9(4) . . ?
C18 N7 Co1 113.3(4) . . ?
N7 N8 C17 109.0(4) . . ?
N1 C1 C2 121.2(6) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 118.9(6) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 117.7(6) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
C4 C5 N1 123.6(6) . . ?
C4 C5 N4 120.7(5) . . ?
N1 C5 N4 115.6(5) . . ?
N2 C6 N3 113.4(5) . . ?
N2 C6 C7 123.7(6) . . ?
N3 C6 C7 122.8(5) . . ?
C12 C7 C8 118.9(8) . . ?
C12 C7 C6 120.2(8) . . ?
C8 C7 C6 120.9(7) . . ?
C7 C8 C9 121.8(10) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 119.8(12) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 119.2(11) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 122.1(13) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C7 C12 C11 118.2(11) . . ?
C7 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
N5 C13 C14 121.4(6) . . ?
N5 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.0(6) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 117.5(6) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
N5 C17 C16 123.5(6) . . ?
N5 C17 N8 116.2(5) . . ?
C16 C17 N8 120.2(5) . . ?
N6 C18 N7 114.3(5) . . ?
N6 C18 C19 122.9(5) . . ?
N7 C18 C19 122.8(5) . . ?
C20 C19 C24 119.4(6) . . ?
C20 C19 C18 119.3(6) . . ?
C24 C19 C18 121.2(5) . . ?
C19 C20 C21 119.3(7) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.3(7) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.9(7) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.9(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 120.1(6) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?

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
N7 Co1 O1 N2 174.3(4) . . . . ?
N3 Co1 O1 N2 -3.9(4) . . . . ?
O2 Co1 O1 N2 91.0(4) . . . . ?
N1 Co1 O1 N2 -1.2(9) . . . . ?
N5 Co1 O1 N2 -106.3(4) . . . . ?
N7 Co1 O2 N6 -1.2(4) . . . . ?
N3 Co1 O2 N6 176.5(4) . . . . ?
O1 Co1 O2 N6 94.0(4) . . . . ?
N1 Co1 O2 N6 -103.5(4) . . . . ?
N5 Co1 O2 N6 8.6(9) . . . . ?
O4 Cl1 O3B O3B -139.4(18) 2_655 . . 2_655 ?
O4 Cl1 O3B O3B 75(3) . . . 2_655 ?
O3A Cl1 O3B O3B -40(2) 2_655 . . 2_655 ?
O3A Cl1 O3B O3B 129(3) . . . 2_655 ?
N7 Co1 N1 C1 -3.8(6) . . . . ?
N3 Co1 N1 C1 174.4(6) . . . . ?
O1 Co1 N1 C1 171.6(6) . . . . ?
O2 Co1 N1 C1 79.8(5) . . . . ?
N5 Co1 N1 C1 -84.1(6) . . . . ?
N7 Co1 N1 C5 180.0(4) . . . . ?
N3 Co1 N1 C5 -1.9(4) . . . . ?
O1 Co1 N1 C5 -4.6(9) . . . . ?
O2 Co1 N1 C5 -96.4(4) . . . . ?
N5 Co1 N1 C5 99.6(4) . . . . ?
Co1 O1 N2 C6 3.5(7) . . . . ?
N7 Co1 N3 N4 145(4) . . . . ?
O1 Co1 N3 N4 -179.1(5) . . . . ?
O2 Co1 N3 N4 92.3(5) . . . . ?
N1 Co1 N3 N4 1.7(5) . . . . ?
N5 Co1 N3 N4 -91.4(5) . . . . ?
N7 Co1 N3 C6 -32(4) . . . . ?
O1 Co1 N3 C6 3.7(4) . . . . ?
O2 Co1 N3 C6 -84.8(4) . . . . ?
N1 Co1 N3 C6 -175.4(5) . . . . ?
N5 Co1 N3 C6 91.5(4) . . . . ?
C6 N3 N4 C5 175.9(5) . . . . ?
Co1 N3 N4 C5 -1.0(7) . . . . ?
N7 Co1 N5 C13 176.8(6) . . . . ?
N3 Co1 N5 C13 -0.6(6) . . . . ?
O1 Co1 N5 C13 81.6(5) . . . . ?
O2 Co1 N5 C13 167.0(6) . . . . ?
N1 Co1 N5 C13 -81.4(5) . . . . ?
N7 Co1 N5 C17 0.7(4) . . . . ?
N3 Co1 N5 C17 -176.8(4) . . . . ?
O1 Co1 N5 C17 -94.6(4) . . . . ?
O2 Co1 N5 C17 -9.2(9) . . . . ?
N1 Co1 N5 C17 102.4(4) . . . . ?
Co1 O2 N6 C18 1.0(7) . . . . ?
N3 Co1 N7 N8 124(4) . . . . ?
O1 Co1 N7 N8 88.5(5) . . . . ?
O2 Co1 N7 N8 177.1(5) . . . . ?
N1 Co1 N7 N8 -92.9(5) . . . . ?
N5 Co1 N7 N8 0.1(4) . . . . ?
N3 Co1 N7 C18 -52(4) . . . . ?
O1 Co1 N7 C18 -87.5(4) . . . . ?
O2 Co1 N7 C18 1.1(4) . . . . ?
N1 Co1 N7 C18 91.1(4) . . . . ?
N5 Co1 N7 C18 -176.0(4) . . . . ?
C18 N7 N8 C17 174.9(5) . . . . ?
Co1 N7 N8 C17 -0.8(7) . . . . ?
C5 N1 C1 C2 -1.3(9) . . . . ?
Co1 N1 C1 C2 -177.4(5) . . . . ?
N1 C1 C2 C3 -0.6(10) . . . . ?
C1 C2 C3 C4 1.4(10) . . . . ?
C2 C3 C4 C5 -0.2(10) . . . . ?
C3 C4 C5 N1 -1.9(9) . . . . ?
C3 C4 C5 N4 175.4(6) . . . . ?
C1 N1 C5 C4 2.7(9) . . . . ?
Co1 N1 C5 C4 179.4(5) . . . . ?
C1 N1 C5 N4 -174.8(5) . . . . ?
Co1 N1 C5 N4 1.9(6) . . . . ?
N3 N4 C5 C4 -178.3(5) . . . . ?
N3 N4 C5 N1 -0.7(7) . . . . ?
O1 N2 C6 N3 -0.5(8) . . . . ?
O1 N2 C6 C7 -176.9(6) . . . . ?
N4 N3 C6 N2 180.0(6) . . . . ?
Co1 N3 C6 N2 -2.9(7) . . . . ?
N4 N3 C6 C7 -3.6(10) . . . . ?
Co1 N3 C6 C7 173.6(5) . . . . ?
N2 C6 C7 C12 72.0(12) . . . . ?
N3 C6 C7 C12 -104.1(11) . . . . ?
N2 C6 C7 C8 -110.1(9) . . . . ?
N3 C6 C7 C8 73.8(10) . . . . ?
C12 C7 C8 C9 -2.6(15) . . . . ?
C6 C7 C8 C9 179.5(8) . . . . ?
C7 C8 C9 C10 2.6(16) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C8 C7 C12 C11 1.4(18) . . . . ?
C6 C7 C12 C11 179.3(11) . . . . ?
C10 C11 C12 C7 0(2) . . . . ?
C17 N5 C13 C14 0.5(9) . . . . ?
Co1 N5 C13 C14 -175.5(5) . . . . ?
N5 C13 C14 C15 -1.2(11) . . . . ?
C13 C14 C15 C16 1.5(12) . . . . ?
C14 C15 C16 C17 -1.0(11) . . . . ?
C13 N5 C17 C16 0.0(9) . . . . ?
Co1 N5 C17 C16 176.7(5) . . . . ?
C13 N5 C17 N8 -178.0(5) . . . . ?
Co1 N5 C17 N8 -1.3(6) . . . . ?
C15 C16 C17 N5 0.3(10) . . . . ?
C15 C16 C17 N8 178.2(6) . . . . ?
N7 N8 C17 N5 1.3(7) . . . . ?
N7 N8 C17 C16 -176.7(5) . . . . ?
O2 N6 C18 N7 -0.2(8) . . . . ?
O2 N6 C18 C19 -179.9(5) . . . . ?
N8 N7 C18 N6 -176.9(5) . . . . ?
Co1 N7 C18 N6 -0.8(7) . . . . ?
N8 N7 C18 C19 2.8(9) . . . . ?
Co1 N7 C18 C19 178.9(5) . . . . ?
N6 C18 C19 C20 51.9(9) . . . . ?
N7 C18 C19 C20 -127.8(7) . . . . ?
N6 C18 C19 C24 -127.9(7) . . . . ?
N7 C18 C19 C24 52.4(9) . . . . ?
C24 C19 C20 C21 0.5(11) . . . . ?
C18 C19 C20 C21 -179.3(7) . . . . ?
C19 C20 C21 C22 -1.5(13) . . . . ?
C20 C21 C22 C23 2.5(14) . . . . ?
C21 C22 C23 C24 -2.5(13) . . . . ?
C22 C23 C24 C19 1.4(11) . . . . ?
C20 C19 C24 C23 -0.4(10) . . . . ?
C18 C19 C24 C23 179.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 964214'