# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b1251a
_database_code_depnum_ccdc_archive 'CCDC 1029550'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H19 Cl2 Co N6 O, C H4 O'
_chemical_formula_sum            'C26 H23 Cl2 Co N6 O2'
_chemical_formula_weight         581.33

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'
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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   8.924(3)
_cell_length_b                   10.108(3)
_cell_length_c                   14.354(5)
_cell_angle_alpha                91.53(3)
_cell_angle_beta                 103.39(3)
_cell_angle_gamma                100.48(3)
_cell_volume                     1235.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8374
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      35.08

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'KM4 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19511
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         35.08
_reflns_number_total             8790
_reflns_number_gt                5594
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Agilent Technologies, 2010'
_computing_cell_refinement       'CrysAlis RED, Agilent Technologies, 2010'
_computing_data_reduction        'CrysAlis RED, Agilent Technologies, 2010'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0570P)²] where P=(Fo²+2Fc²)/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         8790
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.37433(3) 0.65747(3) 0.81871(2) 0.01384(7) Uani 1 1 d . . .
Cl1 Cl 0.30847(6) 0.47832(5) 0.90078(4) 0.01803(11) Uani 1 1 d . . .
Cl2 Cl 0.44667(6) 0.83495(5) 0.73730(4) 0.01802(11) Uani 1 1 d . . .
C11 C 0.6375(3) 0.5545(2) 0.79962(15) 0.0173(4) Uani 1 1 d . . .
N1 N 0.6026(2) 0.64591(17) 0.85906(13) 0.0166(4) Uani 1 1 d . . .
C31 C 0.7184(3) 0.7124(2) 0.92911(15) 0.0189(4) Uani 1 1 d . . .
H31 H 0.6958 0.7797 0.9683 0.023 Uiso 1 1 calc R . .
C41 C 0.8705(3) 0.6890(2) 0.94824(16) 0.0204(4) Uani 1 1 d . . .
H41 H 0.9489 0.7375 1.0004 0.024 Uiso 1 1 calc R . .
C51 C 0.9063(3) 0.5939(2) 0.89023(16) 0.0207(4) Uani 1 1 d . . .
H51 H 1.0092 0.5748 0.9022 0.025 Uiso 1 1 calc R . .
C61 C 0.7885(3) 0.5269(2) 0.81398(16) 0.0203(4) Uani 1 1 d . . .
H61 H 0.8105 0.4628 0.7720 0.024 Uiso 1 1 calc R . .
C12 C 0.2334(2) 0.85506(19) 0.89932(15) 0.0150(4) Uani 1 1 d . . .
N2 N 0.3418(2) 0.77426(17) 0.91851(13) 0.0156(3) Uani 1 1 d . . .
C32 C 0.4193(3) 0.7666(2) 1.01016(15) 0.0186(4) Uani 1 1 d . . .
H32 H 0.4882 0.7044 1.0231 0.022 Uiso 1 1 calc R . .
C42 C 0.4031(3) 0.8451(2) 1.08617(16) 0.0211(4) Uani 1 1 d . . .
H42 H 0.4628 0.8395 1.1495 0.025 Uiso 1 1 calc R . .
C52 C 0.2977(3) 0.9323(2) 1.06817(16) 0.0215(5) Uani 1 1 d . . .
H52 H 0.2852 0.9889 1.1186 0.026 Uiso 1 1 calc R . .
C62 C 0.2115(3) 0.9347(2) 0.97530(15) 0.0184(4) Uani 1 1 d . . .
H62 H 0.1360 0.9912 0.9623 0.022 Uiso 1 1 calc R . .
C13 C 0.5153(3) 0.3818(2) 0.65237(15) 0.0166(4) Uani 1 1 d . . .
C23 C 0.4303(3) 0.2513(2) 0.65194(16) 0.0194(4) Uani 1 1 d . . .
H23 H 0.3706 0.2303 0.6983 0.023 Uiso 1 1 calc R . .
C33 C 0.4328(3) 0.1523(2) 0.58382(17) 0.0238(5) Uani 1 1 d . . .
H33 H 0.3756 0.0633 0.5836 0.029 Uiso 1 1 calc R . .
C43 C 0.5192(3) 0.1840(2) 0.51639(17) 0.0248(5) Uani 1 1 d . . .
H43 H 0.5198 0.1166 0.4691 0.030 Uiso 1 1 calc R . .
C53 C 0.6052(3) 0.3132(2) 0.51681(16) 0.0238(5) Uani 1 1 d . . .
H53 H 0.6649 0.3336 0.4704 0.029 Uiso 1 1 calc R . .
C63 C 0.6040(3) 0.4126(2) 0.58506(16) 0.0211(4) Uani 1 1 d . . .
H63 H 0.6632 0.5010 0.5858 0.025 Uiso 1 1 calc R . .
C14 C 0.0339(3) 0.9570(2) 0.77799(15) 0.0159(4) Uani 1 1 d . . .
C24 C -0.1232(3) 0.9255(2) 0.72865(16) 0.0188(4) Uani 1 1 d . . .
H24 H -0.1744 0.8336 0.7155 0.023 Uiso 1 1 calc R . .
C34 C -0.2062(3) 1.0268(2) 0.69832(16) 0.0210(4) Uani 1 1 d . . .
H34 H -0.3133 1.0040 0.6644 0.025 Uiso 1 1 calc R . .
C44 C -0.1321(3) 1.1620(2) 0.71778(16) 0.0220(5) Uani 1 1 d . . .
H44 H -0.1885 1.2313 0.6969 0.026 Uiso 1 1 calc R . .
C54 C 0.0227(3) 1.1946(2) 0.76718(16) 0.0232(5) Uani 1 1 d . . .
H54 H 0.0727 1.2866 0.7810 0.028 Uiso 1 1 calc R . .
C64 C 0.1073(3) 1.0935(2) 0.79720(15) 0.0189(4) Uani 1 1 d . . .
H64 H 0.2146 1.1171 0.8307 0.023 Uiso 1 1 calc R . .
C1 C 0.5060(3) 0.4881(2) 0.72207(15) 0.0169(4) Uani 1 1 d . . .
N3 N 0.3780(2) 0.53166(17) 0.72223(12) 0.0156(3) Uani 1 1 d . . .
N4 N 0.2361(2) 0.48428(17) 0.66190(13) 0.0175(4) Uani 1 1 d . . .
H4 H 0.2209 0.4169 0.6185 0.021 Uiso 1 1 calc R . .
C2 C 0.1163(3) 0.5489(2) 0.67293(15) 0.0158(4) Uani 1 1 d . . .
O1 O -0.01447(18) 0.51795(15) 0.61954(11) 0.0202(3) Uani 1 1 d . . .
N5 N 0.1663(2) 0.64485(17) 0.75045(12) 0.0156(3) Uani 1 1 d . . .
N6 N 0.0844(2) 0.74524(17) 0.74028(12) 0.0162(4) Uani 1 1 d . . .
C3 C 0.1241(2) 0.8476(2) 0.80394(15) 0.0158(4) Uani 1 1 d . . .
O2 O -0.1476(2) 0.68854(16) 0.49888(11) 0.0242(3) Uani 1 1 d . . .
H2 H -0.1159 0.6471 0.5473 0.036 Uiso 1 1 calc R . .
C4 C -0.0343(3) 0.8068(3) 0.49725(19) 0.0338(6) Uani 1 1 d . . .
H4A H -0.0118 0.8613 0.5581 0.051 Uiso 1 1 calc R . .
H4B H -0.0754 0.8594 0.4442 0.051 Uiso 1 1 calc R . .
H4C H 0.0625 0.7811 0.4883 0.051 Uiso 1 1 calc R . .


_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 1.8652(18) . ?
Co N5 1.868(2) . ?
Co N2 1.9381(18) . ?
Co N1 2.011(2) . ?
Co Cl2 2.2450(9) . ?
Co Cl1 2.2495(9) . ?
C11 N1 1.366(3) . ?
C11 C61 1.395(3) . ?
C11 C1 1.461(3) . ?
N1 C31 1.327(3) . ?
C31 C41 1.387(3) . ?
C31 H31 0.9500 . ?
C41 C51 1.383(3) . ?
C41 H41 0.9500 . ?
C51 C61 1.390(3) . ?
C51 H51 0.9500 . ?
C61 H61 0.9500 . ?
C12 N2 1.362(3) . ?
C12 C62 1.409(3) . ?
C12 C3 1.477(3) . ?
N2 C32 1.348(3) . ?
C32 C42 1.382(3) . ?
C32 H32 0.9500 . ?
C42 C52 1.389(3) . ?
C42 H42 0.9500 . ?
C52 C62 1.379(3) . ?
C52 H52 0.9500 . ?
C62 H62 0.9500 . ?
C13 C63 1.392(3) . ?
C13 C23 1.396(3) . ?
C13 C1 1.475(3) . ?
C23 C33 1.388(3) . ?
C23 H23 0.9500 . ?
C33 C43 1.380(3) . ?
C33 H33 0.9500 . ?
C43 C53 1.389(3) . ?
C43 H43 0.9500 . ?
C53 C63 1.388(3) . ?
C53 H53 0.9500 . ?
C63 H63 0.9500 . ?
C14 C24 1.390(3) . ?
C14 C64 1.405(3) . ?
C14 C3 1.489(3) . ?
C24 C34 1.393(3) . ?
C24 H24 0.9500 . ?
C34 C44 1.396(3) . ?
C34 H34 0.9500 . ?
C44 C54 1.374(4) . ?
C44 H44 0.9500 . ?
C54 C64 1.397(3) . ?
C54 H54 0.9500 . ?
C64 H64 0.9500 . ?
C1 N3 1.297(3) . ?
N3 N4 1.354(3) . ?
N4 C2 1.387(3) . ?
N4 H4 0.8800 . ?
C2 O1 1.219(3) . ?
C2 N5 1.390(3) . ?
N5 N6 1.347(2) . ?
N6 C3 1.303(3) . ?
O2 C4 1.423(3) . ?
O2 H2 0.8400 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co N5 83.36(8) . . ?
N3 Co N2 172.10(8) . . ?
N5 Co N2 90.60(8) . . ?
N3 Co N1 81.56(8) . . ?
N5 Co N1 164.40(7) . . ?
N2 Co N1 104.76(8) . . ?
N3 Co Cl2 93.57(6) . . ?
N5 Co Cl2 89.66(6) . . ?
N2 Co Cl2 91.47(6) . . ?
N1 Co Cl2 87.32(6) . . ?
N3 Co Cl1 85.87(6) . . ?
N5 Co Cl1 91.74(6) . . ?
N2 Co Cl1 89.25(6) . . ?
N1 Co Cl1 91.14(6) . . ?
Cl2 Co Cl1 178.43(2) . . ?
N1 C11 C61 121.4(2) . . ?
N1 C11 C1 115.22(18) . . ?
C61 C11 C1 123.32(19) . . ?
C31 N1 C11 117.98(18) . . ?
C31 N1 Co 131.31(14) . . ?
C11 N1 Co 110.68(15) . . ?
N1 C31 C41 123.6(2) . . ?
N1 C31 H31 118.2 . . ?
C41 C31 H31 118.2 . . ?
C51 C41 C31 118.9(2) . . ?
C51 C41 H41 120.5 . . ?
C31 C41 H41 120.5 . . ?
C41 C51 C61 118.5(2) . . ?
C41 C51 H51 120.8 . . ?
C61 C51 H51 120.8 . . ?
C51 C61 C11 119.5(2) . . ?
C51 C61 H61 120.3 . . ?
C11 C61 H61 120.3 . . ?
N2 C12 C62 119.02(19) . . ?
N2 C12 C3 121.53(18) . . ?
C62 C12 C3 118.94(18) . . ?
C32 N2 C12 119.37(18) . . ?
C32 N2 Co 118.85(14) . . ?
C12 N2 Co 121.54(14) . . ?
N2 C32 C42 123.06(19) . . ?
N2 C32 H32 118.5 . . ?
C42 C32 H32 118.5 . . ?
C32 C42 C52 118.7(2) . . ?
C32 C42 H42 120.7 . . ?
C52 C42 H42 120.7 . . ?
C62 C52 C42 118.4(2) . . ?
C62 C52 H52 120.8 . . ?
C42 C52 H52 120.8 . . ?
C52 C62 C12 121.27(19) . . ?
C52 C62 H62 119.4 . . ?
C12 C62 H62 119.4 . . ?
C63 C13 C23 120.14(19) . . ?
C63 C13 C1 120.12(19) . . ?
C23 C13 C1 119.70(19) . . ?
C33 C23 C13 120.0(2) . . ?
C33 C23 H23 120.0 . . ?
C13 C23 H23 120.0 . . ?
C43 C33 C23 119.6(2) . . ?
C43 C33 H33 120.2 . . ?
C23 C33 H33 120.2 . . ?
C33 C43 C53 120.8(2) . . ?
C33 C43 H43 119.6 . . ?
C53 C43 H43 119.6 . . ?
C63 C53 C43 120.0(2) . . ?
C63 C53 H53 120.0 . . ?
C43 C53 H53 120.0 . . ?
C53 C63 C13 119.5(2) . . ?
C53 C63 H63 120.3 . . ?
C13 C63 H63 120.3 . . ?
C24 C14 C64 118.70(18) . . ?
C24 C14 C3 120.13(19) . . ?
C64 C14 C3 121.05(19) . . ?
C14 C24 C34 120.8(2) . . ?
C14 C24 H24 119.6 . . ?
C34 C24 H24 119.6 . . ?
C24 C34 C44 120.0(2) . . ?
C24 C34 H34 120.0 . . ?
C44 C34 H34 120.0 . . ?
C54 C44 C34 119.8(2) . . ?
C54 C44 H44 120.1 . . ?
C34 C44 H44 120.1 . . ?
C44 C54 C64 120.6(2) . . ?
C44 C54 H54 119.7 . . ?
C64 C54 H54 119.7 . . ?
C54 C64 C14 120.1(2) . . ?
C54 C64 H64 119.9 . . ?
C14 C64 H64 119.9 . . ?
N3 C1 C11 112.21(18) . . ?
N3 C1 C13 123.4(2) . . ?
C11 C1 C13 124.37(18) . . ?
C1 N3 N4 125.42(18) . . ?
C1 N3 Co 120.22(16) . . ?
N4 N3 Co 114.06(13) . . ?
N3 N4 C2 115.60(17) . . ?
N3 N4 H4 122.2 . . ?
C2 N4 H4 122.2 . . ?
O1 C2 N4 120.86(18) . . ?
O1 C2 N5 127.72(18) . . ?
N4 C2 N5 111.41(18) . . ?
N6 N5 C2 112.59(17) . . ?
N6 N5 Co 126.42(14) . . ?
C2 N5 Co 114.97(13) . . ?
C3 N6 N5 119.97(18) . . ?
N6 C3 C12 125.86(18) . . ?
N6 C3 C14 113.83(19) . . ?
C12 C3 C14 119.95(18) . . ?
C4 O2 H2 109.5 . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

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
C61 C11 N1 C31 2.7(3) . . . . ?
C1 C11 N1 C31 -178.02(18) . . . . ?
C61 C11 N1 Co -178.92(16) . . . . ?
C1 C11 N1 Co 0.4(2) . . . . ?
N3 Co N1 C31 176.51(19) . . . . ?
N5 Co N1 C31 161.6(2) . . . . ?
N2 Co N1 C31 -8.3(2) . . . . ?
Cl2 Co N1 C31 82.50(19) . . . . ?
Cl1 Co N1 C31 -97.84(19) . . . . ?
N3 Co N1 C11 -1.60(14) . . . . ?
N5 Co N1 C11 -16.5(3) . . . . ?
N2 Co N1 C11 173.57(13) . . . . ?
Cl2 Co N1 C11 -95.61(14) . . . . ?
Cl1 Co N1 C11 84.05(14) . . . . ?
C11 N1 C31 C41 -3.5(3) . . . . ?
Co N1 C31 C41 178.48(15) . . . . ?
N1 C31 C41 C51 1.7(3) . . . . ?
C31 C41 C51 C61 0.9(3) . . . . ?
C41 C51 C61 C11 -1.7(3) . . . . ?
N1 C11 C61 C51 -0.1(3) . . . . ?
C1 C11 C61 C51 -179.4(2) . . . . ?
C62 C12 N2 C32 3.7(3) . . . . ?
C3 C12 N2 C32 -168.0(2) . . . . ?
C62 C12 N2 Co 178.06(15) . . . . ?
C3 C12 N2 Co 6.4(3) . . . . ?
N5 Co N2 C32 146.28(17) . . . . ?
N1 Co N2 C32 -36.42(18) . . . . ?
Cl2 Co N2 C32 -124.04(16) . . . . ?
Cl1 Co N2 C32 54.56(16) . . . . ?
N5 Co N2 C12 -28.12(16) . . . . ?
N1 Co N2 C12 149.17(16) . . . . ?
Cl2 Co N2 C12 61.55(16) . . . . ?
Cl1 Co N2 C12 -119.85(16) . . . . ?
C12 N2 C32 C42 -5.1(3) . . . . ?
Co N2 C32 C42 -179.62(17) . . . . ?
N2 C32 C42 C52 2.6(3) . . . . ?
C32 C42 C52 C62 1.2(3) . . . . ?
C42 C52 C62 C12 -2.5(3) . . . . ?
N2 C12 C62 C52 0.0(3) . . . . ?
C3 C12 C62 C52 171.9(2) . . . . ?
C63 C13 C23 C33 -0.6(3) . . . . ?
C1 C13 C23 C33 177.1(2) . . . . ?
C13 C23 C33 C43 -0.4(3) . . . . ?
C23 C33 C43 C53 0.9(3) . . . . ?
C33 C43 C53 C63 -0.5(3) . . . . ?
C43 C53 C63 C13 -0.4(3) . . . . ?
C23 C13 C63 C53 0.9(3) . . . . ?
C1 C13 C63 C53 -176.7(2) . . . . ?
C64 C14 C24 C34 0.3(3) . . . . ?
C3 C14 C24 C34 -175.73(19) . . . . ?
C14 C24 C34 C44 -0.3(3) . . . . ?
C24 C34 C44 C54 -0.2(3) . . . . ?
C34 C44 C54 C64 0.7(3) . . . . ?
C44 C54 C64 C14 -0.7(3) . . . . ?
C24 C14 C64 C54 0.2(3) . . . . ?
C3 C14 C64 C54 176.2(2) . . . . ?
N1 C11 C1 N3 1.8(3) . . . . ?
C61 C11 C1 N3 -179.0(2) . . . . ?
N1 C11 C1 C13 -177.11(19) . . . . ?
C61 C11 C1 C13 2.2(3) . . . . ?
C63 C13 C1 N3 113.2(3) . . . . ?
C23 C13 C1 N3 -64.5(3) . . . . ?
C23 C13 C1 C11 114.3(2) . . . . ?
C11 C1 N3 N4 -176.66(18) . . . . ?
C13 C1 N3 N4 2.2(3) . . . . ?
C11 C1 N3 Co -3.4(2) . . . . ?
C13 C1 N3 Co 175.53(15) . . . . ?
N5 Co N3 C1 178.88(17) . . . . ?
N1 Co N3 C1 2.89(16) . . . . ?
Cl2 Co N3 C1 89.64(16) . . . . ?
Cl1 Co N3 C1 -88.88(16) . . . . ?
N5 Co N3 N4 -7.09(14) . . . . ?
N1 Co N3 N4 176.92(14) . . . . ?
Cl2 Co N3 N4 -96.33(14) . . . . ?
Cl1 Co N3 N4 85.15(14) . . . . ?
C1 N3 N4 C2 -177.98(19) . . . . ?
Co N3 N4 C2 8.3(2) . . . . ?
N3 N4 C2 O1 176.83(18) . . . . ?
N3 N4 C2 N5 -4.5(2) . . . . ?
O1 C2 N5 N6 -28.2(3) . . . . ?
N4 C2 N5 N6 153.20(17) . . . . ?
O1 C2 N5 Co 177.20(17) . . . . ?
N4 C2 N5 Co -1.4(2) . . . . ?
N3 Co N5 N6 -145.83(17) . . . . ?
N2 Co N5 N6 39.27(17) . . . . ?
N1 Co N5 N6 -130.9(2) . . . . ?
Cl2 Co N5 N6 -52.20(16) . . . . ?
Cl1 Co N5 N6 128.53(16) . . . . ?
N3 Co N5 C2 4.64(14) . . . . ?
N2 Co N5 C2 -170.25(15) . . . . ?
N1 Co N5 C2 19.5(4) . . . . ?
Cl2 Co N5 C2 98.28(14) . . . . ?
Cl1 Co N5 C2 -80.99(14) . . . . ?
C2 N5 N6 C3 -175.45(18) . . . . ?
Co N5 N6 C3 -24.4(3) . . . . ?
N5 N6 C3 C12 -13.0(3) . . . . ?
N5 N6 C3 C14 173.95(17) . . . . ?
N2 C12 C3 N6 21.7(3) . . . . ?
C62 C12 C3 N6 -150.0(2) . . . . ?
N2 C12 C3 C14 -165.63(19) . . . . ?
C62 C12 C3 C14 22.7(3) . . . . ?
C24 C14 C3 N6 35.0(3) . . . . ?
C64 C14 C3 N6 -141.0(2) . . . . ?
C24 C14 C3 C12 -138.5(2) . . . . ?
C64 C14 C3 C12 45.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O2 0.88 1.88 2.728(3) 160.4 2_566
O2 H2 O1 0.84 1.91 2.709(2) 157.2 .
C54 H54 Cl1 0.95 2.79 3.632(3) 147.7 1_565

_diffrn_measured_fraction_theta_max 0.802
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.314
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.112
