# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 660955'

_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 Co N8'
_chemical_formula_sum            'C24 H22 Co N8'
_chemical_formula_weight         481.43

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   10.528(2)
_cell_length_b                   8.7391(17)
_cell_length_c                   24.244(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.870(4)
_cell_angle_gamma                90.00
_cell_volume                     2214.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12244
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      28.14

_exptl_crystal_description       Block
_exptl_crystal_colour            Pink
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9390
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19654
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5067
_reflns_number_gt                3174
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        "CrystalStructure (Rigaku/MSC'2004)"
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL

_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)+(0.0483P)²+0.8278P] 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         5067
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1088
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.25108(3) -0.00482(5) 0.004611(13) 0.03243(14) Uani 1 1 d . . .
N1 N 0.1180(3) 0.1021(3) 0.05220(11) 0.0503(7) Uani 1 1 d . . .
N2 N 0.0081(3) 0.0930(3) 0.05339(8) 0.0317(6) Uani 1 1 d . . .
N3 N -0.1012(3) 0.0883(3) 0.05583(10) 0.0478(7) Uani 1 1 d . . .
N4 N 0.4055(2) 0.0787(3) 0.06290(10) 0.0446(7) Uani 1 1 d . . .
N5 N 0.5100(2) 0.0936(3) 0.05191(8) 0.0298(5) Uani 1 1 d . . .
N6 N 0.6142(3) 0.1130(3) 0.04270(11) 0.0459(7) Uani 1 1 d . . .
N7 N 0.2416(2) -0.2106(3) 0.05136(9) 0.0384(6) Uani 1 1 d . . .
N8 N 0.2586(2) 0.2000(3) -0.04262(9) 0.0379(6) Uani 1 1 d . . .
C1 C 0.1318(3) -0.2753(4) 0.05980(13) 0.0501(9) Uani 1 1 d . . .
H1A H 0.0560 -0.2288 0.0448 0.060 Uiso 1 1 calc R . .
C2 C 0.1247(3) -0.4074(4) 0.08956(14) 0.0533(9) Uani 1 1 d . . .
H2A H 0.0451 -0.4490 0.0938 0.064 Uiso 1 1 calc R . .
C3 C 0.2331(3) -0.4788(4) 0.11301(12) 0.0445(8) Uani 1 1 d . . .
C4 C 0.3471(3) -0.4109(4) 0.10445(13) 0.0496(9) Uani 1 1 d . . .
H4A H 0.4240 -0.4542 0.1197 0.060 Uiso 1 1 calc R . .
C5 C 0.3475(3) -0.2799(4) 0.07364(12) 0.0422(8) Uani 1 1 d . . .
H5A H 0.4259 -0.2374 0.0680 0.051 Uiso 1 1 calc R . .
C6 C 0.2290(4) -0.6249(4) 0.14620(14) 0.0567(10) Uani 1 1 d . . .
H6A H 0.1409 -0.6481 0.1509 0.068 Uiso 1 1 calc R . .
H6B H 0.2617 -0.7084 0.1256 0.068 Uiso 1 1 calc R . .
C7 C 0.3060(3) -0.6137(4) 0.20217(12) 0.0432(8) Uani 1 1 d . . .
C8 C 0.2752(4) -0.5090(4) 0.24064(14) 0.0528(9) Uani 1 1 d . . .
H8A H 0.2050 -0.4451 0.2321 0.063 Uiso 1 1 calc R . .
C9 C 0.3469(4) -0.4977(4) 0.29152(14) 0.0596(10) Uani 1 1 d . . .
H9A H 0.3259 -0.4252 0.3170 0.072 Uiso 1 1 calc R . .
C10 C 0.4482(4) -0.5920(5) 0.30478(15) 0.0628(11) Uani 1 1 d . . .
H10A H 0.4962 -0.5845 0.3395 0.075 Uiso 1 1 calc R . .
C11 C 0.4798(4) -0.6979(5) 0.26737(16) 0.0627(10) Uani 1 1 d . . .
H11A H 0.5494 -0.7625 0.2764 0.075 Uiso 1 1 calc R . .
C12 C 0.4086(3) -0.7085(4) 0.21634(14) 0.0522(9) Uani 1 1 d . . .
H12A H 0.4302 -0.7809 0.1910 0.063 Uiso 1 1 calc R . .
C13 C 0.2812(4) 0.3370(4) -0.02003(14) 0.0701(12) Uani 1 1 d . . .
H13A H 0.2931 0.3440 0.0185 0.084 Uiso 1 1 calc R . .
C14 C 0.2882(4) 0.4686(4) -0.05010(14) 0.0686(12) Uani 1 1 d . . .
H14A H 0.3043 0.5615 -0.0318 0.082 Uiso 1 1 calc R . .
C15 C 0.2717(3) 0.4642(3) -0.10648(13) 0.0418(8) Uani 1 1 d . . .
C16 C 0.2479(3) 0.3238(4) -0.12993(13) 0.0525(9) Uani 1 1 d . . .
H16A H 0.2351 0.3143 -0.1684 0.063 Uiso 1 1 calc R . .
C17 C 0.2426(3) 0.1970(4) -0.09734(12) 0.0467(8) Uani 1 1 d . . .
H17A H 0.2269 0.1031 -0.1148 0.056 Uiso 1 1 calc R . .
C18 C 0.2842(4) 0.6098(4) -0.13961(14) 0.0593(10) Uani 1 1 d . . .
H18A H 0.2609 0.6960 -0.1177 0.071 Uiso 1 1 calc R . .
H18B H 0.3733 0.6225 -0.1453 0.071 Uiso 1 1 calc R . .
C19 C 0.2043(3) 0.6148(4) -0.19504(13) 0.0441(8) Uani 1 1 d . . .
C20 C 0.0919(4) 0.6953(4) -0.20124(16) 0.0603(10) Uani 1 1 d . . .
H20A H 0.0647 0.7448 -0.1708 0.072 Uiso 1 1 calc R . .
C21 C 0.0198(4) 0.7036(5) -0.2516(2) 0.0757(12) Uani 1 1 d . . .
H21A H -0.0562 0.7589 -0.2552 0.091 Uiso 1 1 calc R . .
C22 C 0.0574(5) 0.6317(5) -0.29684(19) 0.0794(14) Uani 1 1 d . . .
H22A H 0.0068 0.6366 -0.3310 0.095 Uiso 1 1 calc R . .
C23 C 0.1689(5) 0.5534(5) -0.29163(16) 0.0697(12) Uani 1 1 d . . .
H23A H 0.1960 0.5055 -0.3224 0.084 Uiso 1 1 calc R . .
C24 C 0.2423(4) 0.5444(4) -0.24091(15) 0.0549(9) Uani 1 1 d . . .
H24A H 0.3187 0.4899 -0.2376 0.066 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
Co1 N8 2.131(2) . ?
Co1 N1 2.134(3) . ?
Co1 N7 2.135(2) . ?
Co1 N6 2.148(3) 3_655 ?
Co1 N3 2.148(3) 3 ?
Co1 N4 2.150(2) . ?
N1 N2 1.163(3) . ?
N2 N3 1.161(3) . ?
N3 Co1 2.148(3) 3 ?
N4 N5 1.170(3) . ?
N5 N6 1.157(3) . ?
N6 Co1 2.148(3) 3_655 ?
N7 C1 1.325(4) . ?
N7 C5 1.326(4) . ?
N8 C17 1.317(3) . ?
N8 C13 1.327(4) . ?
C1 C2 1.368(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.364(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.376(4) . ?
C3 C6 1.513(4) . ?
C4 C5 1.367(4) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.498(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.372(4) . ?
C7 C8 1.373(4) . ?
C8 C9 1.370(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.356(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.365(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.371(5) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.369(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.358(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.363(4) . ?
C15 C18 1.519(4) . ?
C16 C17 1.366(4) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.498(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.370(5) . ?
C19 C24 1.371(5) . ?
C20 C21 1.360(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.364(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.351(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.374(5) . ?
C23 H23A 0.9300 . ?
C24 H24A 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
N8 Co1 N1 89.53(10) . . ?
N8 Co1 N7 179.34(9) . . ?
N1 Co1 N7 90.36(11) . . ?
N8 Co1 N6 90.77(10) . 3_655 ?
N1 Co1 N6 179.56(10) . 3_655 ?
N7 Co1 N6 89.34(10) . 3_655 ?
N8 Co1 N3 89.43(10) . 3 ?
N1 Co1 N3 92.38(10) . 3 ?
N7 Co1 N3 89.92(10) . 3 ?
N6 Co1 N3 87.95(10) 3_655 3 ?
N8 Co1 N4 89.68(10) . . ?
N1 Co1 N4 89.40(10) . . ?
N7 Co1 N4 90.97(10) . . ?
N6 Co1 N4 90.27(10) 3_655 . ?
N3 Co1 N4 178.00(10) 3 . ?
N2 N1 Co1 134.6(2) . . ?
N3 N2 N1 177.6(3) . . ?
N2 N3 Co1 129.0(2) . 3 ?
N5 N4 Co1 123.1(2) . . ?
N6 N5 N4 177.1(3) . . ?
N5 N6 Co1 137.7(2) . 3_655 ?
C1 N7 C5 116.7(3) . . ?
C1 N7 Co1 122.6(2) . . ?
C5 N7 Co1 120.7(2) . . ?
C17 N8 C13 115.3(3) . . ?
C17 N8 Co1 121.1(2) . . ?
C13 N8 Co1 123.5(2) . . ?
N7 C1 C2 123.1(3) . . ?
N7 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 116.2(3) . . ?
C2 C3 C6 122.1(3) . . ?
C4 C3 C6 121.7(3) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
N7 C5 C4 123.2(3) . . ?
N7 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
C7 C6 C3 112.3(3) . . ?
C7 C6 H6A 109.1 . . ?
C3 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C3 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C12 C7 C8 118.4(3) . . ?
C12 C7 C6 120.8(3) . . ?
C8 C7 C6 120.8(3) . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 H12A 119.5 . . ?
C7 C12 H12A 119.5 . . ?
N8 C13 C14 123.9(3) . . ?
N8 C13 H13A 118.1 . . ?
C14 C13 H13A 118.1 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 116.2(3) . . ?
C14 C15 C18 120.0(3) . . ?
C16 C15 C18 123.8(3) . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
N8 C17 C16 123.9(3) . . ?
N8 C17 H17A 118.0 . . ?
C16 C17 H17A 118.0 . . ?
C19 C18 C15 115.1(3) . . ?
C19 C18 H18A 108.5 . . ?
C15 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C15 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C20 C19 C24 118.2(3) . . ?
C20 C19 C18 119.9(3) . . ?
C24 C19 C18 121.9(3) . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
C23 C22 C21 119.4(4) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C19 C24 C23 120.9(4) . . ?
C19 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 660956'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H8 Co N8'
_chemical_formula_sum            'C10 H8 Co N8'
_chemical_formula_weight         299.17

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P4(1)2(1)2
_symmetry_space_group_name_Hall  'P 4abw 2nw '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   8.1172(11)
_cell_length_b                   8.1172(11)
_cell_length_c                   16.652(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1097.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11073
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      27.48

_exptl_crystal_description       cubic
_exptl_crystal_colour            'Black Red'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9846
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_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  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11628
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         27.47
_reflns_number_total             1261
_reflns_number_gt                1179
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        "CrystalStructure (Rigaku/MSC'2004)"
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL

_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)+(0.0254P)²+0.1711P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_number_reflns         1261
_refine_ls_number_parameters     89
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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 -0.28838(3) 1.28838(3) 0.2500 0.01641(11) Uani 1 2 d S . .
N1 N -0.1581(3) 1.4199(3) 0.34065(13) 0.0375(5) Uani 1 1 d . . .
N2 N -0.0401(2) 1.3784(2) 0.37630(10) 0.0234(4) Uani 1 1 d . . .
N3 N 0.0801(3) 1.3465(3) 0.41060(13) 0.0410(6) Uani 1 1 d . . .
N4 N -0.09652(18) 1.09652(18) 0.2500 0.0191(5) Uani 1 2 d S . .
N5 N 0.52407(18) 0.47593(18) 0.2500 0.0201(5) Uani 1 2 d S . .
C1 C -0.1187(3) 0.9505(2) 0.28695(14) 0.0226(5) Uani 1 1 d . . .
H1A H -0.2178 0.9322 0.3135 0.027 Uiso 1 1 calc R . .
C2 C -0.0021(3) 0.8262(3) 0.28751(13) 0.0226(5) Uani 1 1 d . . .
H2A H -0.0247 0.7267 0.3129 0.027 Uiso 1 1 calc R . .
C3 C 0.1493(2) 0.8507(2) 0.2500 0.0182(5) Uani 1 2 d S . .
C4 C 0.2794(2) 0.7206(2) 0.2500 0.0206(5) Uani 1 2 d S . .
C5 C 0.2380(2) 0.5538(2) 0.24990(15) 0.0226(4) Uani 1 1 d . . .
H5A H 0.1282 0.5211 0.2499 0.027 Uiso 1 1 calc R . .
C6 C 0.3630(2) 0.4373(2) 0.24981(16) 0.0236(4) Uani 1 1 d . . .
H6A H 0.3338 0.3265 0.2496 0.028 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
Co1 N1 2.1299(19) . ?
Co1 N1 2.1299(19) 8_665 ?
Co1 N3 2.134(2) 6_475 ?
Co1 N3 2.134(2) 4_364 ?
Co1 N5 2.153(2) 1_465 ?
Co1 N4 2.202(2) . ?
N1 N2 1.176(3) . ?
N2 N3 1.159(3) . ?
N3 Co1 2.134(2) 3_665 ?
N4 C1 1.348(2) . ?
N4 C1 1.348(2) 8_665 ?
N5 C6 1.345(2) 8_665 ?
N5 C6 1.345(2) . ?
N5 Co1 2.153(2) 1_645 ?
C1 C2 1.383(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.393(2) . ?
C2 H2A 0.9300 . ?
C3 C2 1.393(2) 8_665 ?
C3 C4 1.493(4) . ?
C4 C5 1.395(2) . ?
C4 C5 1.395(2) 8_665 ?
C5 C6 1.387(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 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
N1 Co1 N1 179.60(12) . 8_665 ?
N1 Co1 N3 90.64(9) . 6_475 ?
N1 Co1 N3 89.36(9) 8_665 6_475 ?
N1 Co1 N3 89.36(9) . 4_364 ?
N1 Co1 N3 90.64(9) 8_665 4_364 ?
N3 Co1 N3 178.97(12) 6_475 4_364 ?
N1 Co1 N5 89.80(6) . 1_465 ?
N1 Co1 N5 89.80(6) 8_665 1_465 ?
N3 Co1 N5 90.51(6) 6_475 1_465 ?
N3 Co1 N5 90.51(6) 4_364 1_465 ?
N1 Co1 N4 90.20(6) . . ?
N1 Co1 N4 90.20(6) 8_665 . ?
N3 Co1 N4 89.49(6) 6_475 . ?
N3 Co1 N4 89.49(6) 4_364 . ?
N5 Co1 N4 180.0 1_465 . ?
N2 N1 Co1 128.17(18) . . ?
N3 N2 N1 176.0(2) . . ?
N2 N3 Co1 151.5(2) . 3_665 ?
C1 N4 C1 116.3(2) . 8_665 ?
C1 N4 Co1 121.85(12) . . ?
C1 N4 Co1 121.85(12) 8_665 . ?
C6 N5 C6 117.0(2) 8_665 . ?
C6 N5 Co1 121.51(11) 8_665 1_645 ?
C6 N5 Co1 121.51(11) . 1_645 ?
N4 C1 C2 123.6(2) . . ?
N4 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C1 C2 C3 119.8(2) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C2 C3 C2 116.9(3) . 8_665 ?
C2 C3 C4 121.55(13) . . ?
C2 C3 C4 121.55(13) 8_665 . ?
C5 C4 C5 117.8(3) . 8_665 ?
C5 C4 C3 121.08(13) . . ?
C5 C4 C3 121.08(13) 8_665 . ?
C6 C5 C4 119.06(19) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
N5 C6 C5 123.53(17) . . ?
N5 C6 H6A 118.2 . . ?
C5 C6 H6A 118.2 . . ?

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
N3 Co1 N1 N2 82.8(2) 6_475 . . . ?
N3 Co1 N1 N2 -96.2(2) 4_364 . . . ?
N5 Co1 N1 N2 173.3(2) 1_465 . . . ?
N4 Co1 N1 N2 -6.7(2) . . . . ?
N1 Co1 N4 C1 102.36(13) . . . . ?
N1 Co1 N4 C1 -77.64(13) 8_665 . . . ?
N3 Co1 N4 C1 11.72(13) 6_475 . . . ?
N3 Co1 N4 C1 -168.28(13) 4_364 . . . ?
N1 Co1 N4 C1 -77.64(13) . . . 8_665 ?
N1 Co1 N4 C1 102.36(13) 8_665 . . 8_665 ?
N3 Co1 N4 C1 -168.28(13) 6_475 . . 8_665 ?
N3 Co1 N4 C1 11.72(13) 4_364 . . 8_665 ?
C1 N4 C1 C2 -0.79(17) 8_665 . . . ?
Co1 N4 C1 C2 179.21(17) . . . . ?
N4 C1 C2 C3 1.6(3) . . . . ?
C1 C2 C3 C2 -0.73(16) . . . 8_665 ?
C1 C2 C3 C4 179.27(16) . . . . ?
C2 C3 C4 C5 31.83(17) . . . . ?
C2 C3 C4 C5 -148.17(17) 8_665 . . . ?
C2 C3 C4 C5 -148.17(17) . . . 8_665 ?
C2 C3 C4 C5 31.83(17) 8_665 . . 8_665 ?
C5 C4 C5 C6 -0.07(18) 8_665 . . . ?
C3 C4 C5 C6 179.93(18) . . . . ?
C6 N5 C6 C5 -0.08(19) 8_665 . . . ?
Co1 N5 C6 C5 179.92(19) 1_645 . . . ?
C4 C5 C6 N5 0.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1047944'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Co2 N16'
_chemical_formula_sum            'C28 H28 Co2 N16'
_chemical_formula_weight         706.52

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'
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   Cc
_symmetry_space_group_name_Hall  'C -2yc'

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'

_cell_length_a                   8.1809(16)
_cell_length_b                   22.356(5)
_cell_length_c                   17.634(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.57(3)
_cell_angle_gamma                90.00
_cell_volume                     3214.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13843
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.6

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13643
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5620
_reflns_number_gt                4296
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        "CrystalStructure (Rigaku/MSC'2004)"
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL

_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)+(0.0325P)²+2.2917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         5620
_refine_ls_number_parameters     415
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.074
_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
N13 N -0.1658(6) 0.3136(2) 0.3254(3) 0.0566(15) Uani 1 1 d . . .
N12 N -0.0381(7) 0.3349(2) 0.3113(3) 0.0436(13) Uani 1 1 d . . .
N11 N 0.0856(7) 0.3541(3) 0.2966(3) 0.0576(15) Uani 1 1 d . . .
Co1 Co 0.27519(7) 0.37727(3) 0.38463(5) 0.0425(2) Uani 1 1 d . . .
Co2 Co 0.67383(7) 0.35722(3) 0.39844(4) 0.0433(2) Uani 1 1 d . . .
N4 N 0.7224(6) 0.4399(2) 0.3388(3) 0.0495(13) Uani 1 1 d . . .
N14 N 0.8629(7) 0.3829(3) 0.4840(3) 0.0576(15) Uani 1 1 d . . .
N1 N 0.2222(6) 0.2925(2) 0.4375(3) 0.0462(13) Uani 1 1 d . . .
N3 N 0.2931(6) 0.4626(2) 0.3297(3) 0.0494(14) Uani 1 1 d . . .
N15 N 0.9926(6) 0.4015(3) 0.4712(3) 0.0470(14) Uani 1 1 d . . .
N8 N 0.4872(6) 0.3954(3) 0.4599(3) 0.0463(13) Uani 1 1 d . . .
N5 N 0.4635(6) 0.3391(3) 0.3227(3) 0.0494(15) Uani 1 1 d . . .
N2 N 0.6522(6) 0.2747(2) 0.4587(3) 0.0535(14) Uani 1 1 d . . .
N9 N 0.5070(6) 0.4305(2) 0.5091(3) 0.0526(14) Uani 1 1 d . . .
N6 N 0.4523(6) 0.3038(3) 0.2726(3) 0.0531(14) Uani 1 1 d . . .
C8 C 0.6270(9) 0.2232(3) 0.4224(4) 0.0562(19) Uani 1 1 d . . .
H13 H 0.6279 0.2231 0.3697 0.067 Uiso 1 1 calc R . .
C1 C 0.1962(8) 0.2432(3) 0.3954(5) 0.0597(19) Uani 1 1 d . . .
H14 H 0.2122 0.2453 0.3439 0.072 Uiso 1 1 calc R . .
C21 C 0.3093(9) 0.5140(4) 0.3672(5) 0.070(2) Uani 1 1 d . . .
H1 H 0.3049 0.5136 0.4197 0.084 Uiso 1 1 calc R . .
C10 C 0.5913(9) 0.1697(3) 0.5387(4) 0.064(2) Uani 1 1 d D . .
C2 C 0.1476(9) 0.1905(3) 0.4237(5) 0.064(2) Uani 1 1 d . . .
H16 H 0.1296 0.1579 0.3914 0.077 Uiso 1 1 calc R . .
C7 C 0.1978(9) 0.2879(3) 0.5110(4) 0.0612(19) Uani 1 1 d . . .
H17 H 0.2152 0.3212 0.5422 0.073 Uiso 1 1 calc R . .
C3 C 0.1250(9) 0.1846(3) 0.4989(5) 0.063(2) Uani 1 1 d D . .
C28 C 0.7622(10) 0.4899(3) 0.3767(5) 0.071(2) Uani 1 1 d . . .
H2 H 0.7598 0.4902 0.4294 0.086 Uiso 1 1 calc R . .
C4 C 0.0742(10) 0.1258(4) 0.5283(5) 0.091(3) Uani 1 1 d D . .
H24 H 0.0963 0.0924 0.4993 0.109 Uiso 1 1 calc R . .
C15 C 0.2959(10) 0.4657(4) 0.2545(5) 0.073(2) Uani 1 1 d . . .
H3 H 0.2834 0.4304 0.2267 0.087 Uiso 1 1 calc R . .
C13 C 0.6213(10) 0.2217(4) 0.5743(5) 0.078(2) Uani 1 1 d . . .
H20 H 0.6237 0.2235 0.6271 0.094 Uiso 1 1 calc R . .
C9 C 0.5993(9) 0.1694(3) 0.4586(4) 0.073(2) Uani 1 1 d . . .
H21 H 0.5863 0.1340 0.4310 0.087 Uiso 1 1 calc R . .
C6 C 0.1467(9) 0.2342(4) 0.5426(4) 0.071(2) Uani 1 1 d . . .
H22 H 0.1276 0.2326 0.5938 0.085 Uiso 1 1 calc R . .
N7 N 0.4387(9) 0.2698(4) 0.2238(4) 0.104(3) Uani 1 1 d . . .
C17 C 0.3366(10) 0.5701(5) 0.2543(6) 0.084(3) Uani 1 1 d DU . .
C20 C 0.3322(10) 0.5675(3) 0.3319(5) 0.079(3) Uani 1 1 d . . .
H5 H 0.3449 0.6023 0.3606 0.095 Uiso 1 1 calc R . .
C22 C 0.7238(9) 0.4421(4) 0.2650(5) 0.073(2) Uani 1 1 d . . .
H6 H 0.6939 0.4081 0.2370 0.088 Uiso 1 1 calc R . .
C14 C 0.6490(10) 0.2731(4) 0.5333(5) 0.067(2) Uani 1 1 d . . .
H23 H 0.6663 0.3087 0.5601 0.080 Uiso 1 1 calc R . .
C27 C 0.8070(11) 0.5414(4) 0.3407(7) 0.101(4) Uani 1 1 d . . .
H7 H 0.8337 0.5751 0.3699 0.121 Uiso 1 1 calc R . .
C24 C 0.8136(10) 0.5447(5) 0.2645(8) 0.110(4) Uani 1 1 d DU . .
N10 N 0.5251(10) 0.4659(3) 0.5558(4) 0.108(3) Uani 1 1 d . . .
C18 C 0.3688(15) 0.6240(4) 0.2064(7) 0.132(5) Uani 1 1 d DU . .
H2A H 0.3834 0.6186 0.1550 0.158 Uiso 1 1 calc R . .
C19 C 0.3766(15) 0.6754(5) 0.2330(8) 0.144(5) Uani 1 1 d D . .
H27A H 0.3623 0.6816 0.2842 0.173 Uiso 1 1 calc R . .
H27B H 0.3967 0.7077 0.2019 0.173 Uiso 1 1 calc R . .
C16 C 0.3161(11) 0.5176(4) 0.2158(5) 0.090(3) Uani 1 1 d . . .
H10 H 0.3159 0.5172 0.1631 0.108 Uiso 1 1 calc R . .
N16 N 1.1192(6) 0.4199(2) 0.4613(3) 0.0584(15) Uani 1 1 d . . .
C11 C 0.5549(11) 0.1148(4) 0.5802(5) 0.094(3) Uani 1 1 d D . .
H23A H 0.5351 0.1205 0.6310 0.113 Uiso 1 1 calc R . .
C12 C 0.5464(13) 0.0616(4) 0.5577(7) 0.126(4) Uani 1 1 d D . .
H26A H 0.5648 0.0524 0.5077 0.151 Uiso 1 1 calc R . .
H26B H 0.5218 0.0312 0.5911 0.151 Uiso 1 1 calc R . .
C5 C 0.0044(12) 0.1164(5) 0.5881(5) 0.120(4) Uani 1 1 d D . .
H25A H -0.0205 0.1482 0.6191 0.145 Uiso 1 1 calc R . .
H25B H -0.0223 0.0775 0.6014 0.145 Uiso 1 1 calc R . .
C23 C 0.7674(11) 0.4925(5) 0.2266(5) 0.090(3) Uani 1 1 d . . .
H12 H 0.7658 0.4914 0.1739 0.108 Uiso 1 1 calc R . .
C26 C 0.8867(17) 0.6109(7) 0.1739(6) 0.168(6) Uani 1 1 d D . .
H28A H 0.8714 0.5777 0.1424 0.202 Uiso 1 1 calc R . .
H28B H 0.9186 0.6473 0.1540 0.202 Uiso 1 1 calc R . .
C25 C 0.8650(14) 0.6069(5) 0.2418(7) 0.131(5) Uani 1 1 d DU . .
H1A H 0.8786 0.6386 0.2758 0.157 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
N13 N12 1.192(7) . ?
N13 Co2 2.144(5) 1_455 ?
N12 N11 1.148(7) . ?
N11 Co1 2.168(6) . ?
Co1 N5 2.135(5) . ?
Co1 N8 2.137(5) . ?
Co1 N3 2.150(5) . ?
Co1 N16 2.154(5) 1_455 ?
Co1 N1 2.170(5) . ?
Co2 N8 2.121(5) . ?
Co2 N5 2.131(6) . ?
Co2 N13 2.144(5) 1_655 ?
Co2 N2 2.143(6) . ?
Co2 N14 2.152(6) . ?
Co2 N4 2.180(5) . ?
N4 C22 1.302(8) . ?
N4 C28 1.330(8) . ?
N14 N15 1.178(7) . ?
N1 C7 1.331(8) . ?
N1 C1 1.336(8) . ?
N3 C21 1.326(8) . ?
N3 C15 1.331(9) . ?
N15 N16 1.141(7) . ?
N8 N9 1.170(7) . ?
N5 N6 1.183(7) . ?
N2 C14 1.319(9) . ?
N2 C8 1.324(8) . ?
N9 N10 1.143(7) . ?
N6 N7 1.148(8) . ?
C8 C9 1.389(9) . ?
C1 C2 1.353(9) . ?
C21 C20 1.369(10) . ?
C10 C13 1.335(10) . ?
C10 C9 1.419(10) . ?
C10 C11 1.471(8) . ?
C2 C3 1.359(10) . ?
C7 C6 1.400(10) . ?
C3 C6 1.354(11) . ?
C3 C4 1.484(7) . ?
C28 C27 1.378(11) . ?
C4 C5 1.256(8) . ?
C15 C16 1.364(10) . ?
C13 C14 1.386(10) . ?
C17 C16 1.358(12) . ?
C17 C20 1.374(12) . ?
C17 C18 1.508(8) . ?
C22 C23 1.376(11) . ?
C27 C24 1.351(15) . ?
C24 C23 1.382(13) . ?
C24 C25 1.514(9) . ?
C18 C19 1.241(8) . ?
N16 Co1 2.154(5) 1_655 ?
C11 C12 1.255(8) . ?
C26 C25 1.229(9) . ?

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
N12 N13 Co2 122.1(4) . 1_455 ?
N11 N12 N13 178.2(7) . . ?
N12 N11 Co1 121.4(5) . . ?
N5 Co1 N8 79.1(2) . . ?
N5 Co1 N3 92.6(2) . . ?
N8 Co1 N3 91.7(2) . . ?
N5 Co1 N16 170.1(2) . 1_455 ?
N8 Co1 N16 91.0(2) . 1_455 ?
N3 Co1 N16 87.4(2) . 1_455 ?
N5 Co1 N11 92.5(2) . . ?
N8 Co1 N11 171.5(2) . . ?
N3 Co1 N11 87.7(2) . . ?
N16 Co1 N11 97.4(2) 1_455 . ?
N5 Co1 N1 92.7(2) . . ?
N8 Co1 N1 94.5(2) . . ?
N3 Co1 N1 172.42(18) . . ?
N16 Co1 N1 88.2(2) 1_455 . ?
N11 Co1 N1 86.8(2) . . ?
N8 Co2 N5 79.54(19) . . ?
N8 Co2 N13 171.7(2) . 1_655 ?
N5 Co2 N13 92.3(2) . 1_655 ?
N8 Co2 N2 90.1(2) . . ?
N5 Co2 N2 93.0(2) . . ?
N13 Co2 N2 89.1(2) 1_655 . ?
N8 Co2 N14 92.3(2) . . ?
N5 Co2 N14 171.8(2) . . ?
N13 Co2 N14 95.9(2) 1_655 . ?
N2 Co2 N14 88.0(2) . . ?
N8 Co2 N4 94.1(2) . . ?
N5 Co2 N4 91.6(2) . . ?
N13 Co2 N4 87.3(2) 1_655 . ?
N2 Co2 N4 174.23(19) . . ?
N14 Co2 N4 87.9(2) . . ?
C22 N4 C28 116.7(7) . . ?
C22 N4 Co2 122.0(5) . . ?
C28 N4 Co2 121.1(5) . . ?
N15 N14 Co2 124.6(5) . . ?
C7 N1 C1 116.5(6) . . ?
C7 N1 Co1 122.5(5) . . ?
C1 N1 Co1 120.7(5) . . ?
C21 N3 C15 116.3(7) . . ?
C21 N3 Co1 123.5(5) . . ?
C15 N3 Co1 120.1(5) . . ?
N16 N15 N14 177.7(7) . . ?
N9 N8 Co2 125.8(4) . . ?
N9 N8 Co1 130.2(4) . . ?
Co2 N8 Co1 100.8(2) . . ?
N6 N5 Co2 127.2(4) . . ?
N6 N5 Co1 129.2(5) . . ?
Co2 N5 Co1 100.6(3) . . ?
C14 N2 C8 116.3(7) . . ?
C14 N2 Co2 121.8(5) . . ?
C8 N2 Co2 121.6(5) . . ?
N10 N9 N8 178.2(7) . . ?
N7 N6 N5 178.8(7) . . ?
N2 C8 C9 123.7(7) . . ?
N1 C1 C2 123.6(7) . . ?
N3 C21 C20 122.9(8) . . ?
C13 C10 C9 116.8(7) . . ?
C13 C10 C11 121.9(8) . . ?
C9 C10 C11 121.3(8) . . ?
C1 C2 C3 120.7(7) . . ?
N1 C7 C6 121.8(7) . . ?
C6 C3 C2 117.0(7) . . ?
C6 C3 C4 123.6(8) . . ?
C2 C3 C4 119.3(8) . . ?
N4 C28 C27 122.1(9) . . ?
C5 C4 C3 126.9(10) . . ?
N3 C15 C16 123.6(8) . . ?
C10 C13 C14 120.5(8) . . ?
C8 C9 C10 118.5(7) . . ?
C3 C6 C7 120.3(7) . . ?
C16 C17 C20 116.7(8) . . ?
C16 C17 C18 115.5(10) . . ?
C20 C17 C18 127.7(10) . . ?
C21 C20 C17 120.3(8) . . ?
N4 C22 C23 123.0(8) . . ?
N2 C14 C13 124.1(8) . . ?
C24 C27 C28 122.6(10) . . ?
C27 C24 C23 113.7(9) . . ?
C27 C24 C25 110.3(12) . . ?
C23 C24 C25 135.9(12) . . ?
C19 C18 C17 122.3(13) . . ?
C17 C16 C15 120.1(9) . . ?
N15 N16 Co1 121.8(5) . 1_655 ?
C12 C11 C10 129.9(10) . . ?
C22 C23 C24 121.7(9) . . ?
C26 C25 C24 113.0(14) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.055
