# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_FO6338
_database_code_depnum_ccdc_archive 'CCDC 1811673'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28 Co N2 O2'
_chemical_formula_sum            'C38 H28 Co N2 O2'
_chemical_formula_weight         603.55

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           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'

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

_cell_length_a                   20.2152(4)
_cell_length_b                   8.9592(2)
_cell_length_c                   15.8327(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2867.49(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    19230
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-brown
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1252
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19230
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3290
_reflns_number_gt                2674
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0479P)²+5.7406P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3290
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.25778(6) 0.2500 0.01586(16) Uani 1 2 d S . .
O1 O 0.42541(9) 0.1297(2) 0.24834(12) 0.0198(4) Uani 1 1 d . . .
N1 N 0.46519(10) 0.3884(2) 0.34319(14) 0.0145(5) Uani 1 1 d . . .
C1 C 0.37709(13) 0.1254(3) 0.30296(17) 0.0167(5) Uani 1 1 d . . .
C2 C 0.32900(15) 0.0117(4) 0.2944(2) 0.0241(6) Uani 1 1 d . . .
H2 H 0.3350(18) -0.051(4) 0.254(2) 0.036(10) Uiso 1 1 d . . .
C3 C 0.27684(15) 0.0001(4) 0.3487(2) 0.0260(7) Uani 1 1 d . . .
H3 H 0.2480(19) -0.072(4) 0.338(2) 0.034(10) Uiso 1 1 d . . .
C4 C 0.26859(15) 0.1004(3) 0.41553(19) 0.0238(6) Uani 1 1 d . . .
H4 H 0.2319(18) 0.094(4) 0.453(2) 0.040(10) Uiso 1 1 d . . .
C5 C 0.31414(14) 0.2124(3) 0.42568(18) 0.0199(6) Uani 1 1 d . . .
H5 H 0.3106(15) 0.281(3) 0.468(2) 0.014(7) Uiso 1 1 d . . .
C6 C 0.36928(13) 0.2287(3) 0.37048(17) 0.0154(5) Uani 1 1 d . . .
C7 C 0.41099(13) 0.3564(3) 0.38365(16) 0.0152(5) Uani 1 1 d . . .
H7 H 0.3992(15) 0.423(3) 0.428(2) 0.020(8) Uiso 1 1 d . . .
C8 C 0.49403(14) 0.5328(3) 0.35746(15) 0.0157(5) Uani 1 1 d . . .
C9 C 0.45483(15) 0.6598(3) 0.34757(17) 0.0191(6) Uani 1 1 d . . .
H9 H 0.4099(16) 0.652(4) 0.334(2) 0.021(8) Uiso 1 1 d . . .
C10 C 0.48288(16) 0.8006(3) 0.35374(19) 0.0235(6) Uani 1 1 d . . .
H10 H 0.4581(17) 0.879(4) 0.345(2) 0.027(9) Uiso 1 1 d . . .
C11 C 0.54960(16) 0.8161(3) 0.37027(19) 0.0251(7) Uani 1 1 d . . .
H11 H 0.5680(16) 0.905(4) 0.372(2) 0.021(8) Uiso 1 1 d . . .
C12 C 0.58834(15) 0.6904(3) 0.38017(18) 0.0212(6) Uani 1 1 d . . .
H12 H 0.6324(17) 0.702(4) 0.394(2) 0.020(8) Uiso 1 1 d . . .
C13 C 0.56181(13) 0.5464(3) 0.37440(16) 0.0161(5) Uani 1 1 d . . .
C14 C 0.60581(13) 0.4145(3) 0.38711(16) 0.0165(5) Uani 1 1 d . . .
C15 C 0.66633(14) 0.4059(3) 0.34429(19) 0.0221(6) Uani 1 1 d . . .
H15 H 0.6760(16) 0.479(4) 0.301(2) 0.028(9) Uiso 1 1 d . . .
C16 C 0.70818(15) 0.2853(4) 0.3568(2) 0.0254(6) Uani 1 1 d . . .
H16 H 0.7463(18) 0.285(4) 0.325(2) 0.024(8) Uiso 1 1 d . . .
C17 C 0.69088(15) 0.1731(4) 0.4127(2) 0.0253(6) Uani 1 1 d . . .
H17 H 0.7187(16) 0.095(4) 0.422(2) 0.026(9) Uiso 1 1 d . . .
C18 C 0.63135(15) 0.1810(3) 0.45637(19) 0.0223(6) Uani 1 1 d . . .
H18 H 0.6196(17) 0.112(4) 0.495(2) 0.028(9) Uiso 1 1 d . . .
C19 C 0.58916(14) 0.3001(3) 0.44317(17) 0.0185(6) Uani 1 1 d . . .
H19 H 0.5514(18) 0.302(4) 0.471(2) 0.028(9) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.8951(19) 3_655 ?
Co1 O1 1.8951(19) . ?
Co1 N1 2.010(2) 3_655 ?
Co1 N1 2.010(2) . ?
O1 C1 1.305(3) . ?
N1 C7 1.301(3) . ?
N1 C8 1.437(3) . ?
C1 C2 1.415(4) . ?
C1 C6 1.423(4) . ?
C2 C3 1.364(4) . ?
C2 H2 0.86(4) . ?
C3 C4 1.399(5) . ?
C3 H3 0.88(4) . ?
C4 C5 1.371(4) . ?
C4 H4 0.95(4) . ?
C5 C6 1.424(4) . ?
C5 H5 0.91(3) . ?
C6 C7 1.437(4) . ?
C7 H7 0.96(3) . ?
C8 C9 1.396(4) . ?
C8 C13 1.402(4) . ?
C9 C10 1.386(4) . ?
C9 H9 0.94(3) . ?
C10 C11 1.381(5) . ?
C10 H10 0.87(3) . ?
C11 C12 1.381(4) . ?
C11 H11 0.88(3) . ?
C12 C13 1.400(4) . ?
C12 H12 0.92(3) . ?
C13 C14 1.493(4) . ?
C14 C19 1.397(4) . ?
C14 C15 1.401(4) . ?
C15 C16 1.386(4) . ?
C15 H15 0.97(3) . ?
C16 C17 1.384(5) . ?
C16 H16 0.92(4) . ?
C17 C18 1.390(4) . ?
C17 H17 0.91(3) . ?
C18 C19 1.382(4) . ?
C18 H18 0.90(4) . ?
C19 H19 0.88(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 105.45(12) 3_655 . ?
O1 Co1 N1 94.83(8) 3_655 3_655 ?
O1 Co1 N1 128.37(9) . 3_655 ?
O1 Co1 N1 128.37(9) 3_655 . ?
O1 Co1 N1 94.83(8) . . ?
N1 Co1 N1 108.81(12) 3_655 . ?
C1 O1 Co1 127.15(18) . . ?
C7 N1 C8 117.5(2) . . ?
C7 N1 Co1 121.88(18) . . ?
C8 N1 Co1 119.83(17) . . ?
O1 C1 C2 118.1(3) . . ?
O1 C1 C6 124.2(2) . . ?
C2 C1 C6 117.7(3) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 122(2) . . ?
C1 C2 H2 117(2) . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 116(2) . . ?
C4 C3 H3 122(2) . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120(2) . . ?
C3 C4 H4 122(2) . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 121.6(19) . . ?
C6 C5 H5 116.5(19) . . ?
C1 C6 C5 118.8(2) . . ?
C1 C6 C7 124.2(2) . . ?
C5 C6 C7 116.9(2) . . ?
N1 C7 C6 126.7(2) . . ?
N1 C7 H7 115.9(18) . . ?
C6 C7 H7 117.3(18) . . ?
C9 C8 C13 120.4(2) . . ?
C9 C8 N1 119.1(2) . . ?
C13 C8 N1 120.3(2) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119(2) . . ?
C8 C9 H9 121(2) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 121(2) . . ?
C9 C10 H10 119(2) . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120(2) . . ?
C10 C11 H11 121(2) . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 H12 119(2) . . ?
C13 C12 H12 119(2) . . ?
C12 C13 C8 117.8(3) . . ?
C12 C13 C14 119.5(2) . . ?
C8 C13 C14 122.7(2) . . ?
C19 C14 C15 118.5(3) . . ?
C19 C14 C13 121.5(2) . . ?
C15 C14 C13 119.9(2) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 120(2) . . ?
C14 C15 H15 119(2) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 124(2) . . ?
C15 C16 H16 116(2) . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120(2) . . ?
C18 C17 H17 120(2) . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 118(2) . . ?
C17 C18 H18 122(2) . . ?
C18 C19 C14 120.9(3) . . ?
C18 C19 H19 118(2) . . ?
C14 C19 H19 121(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_FO5740
_database_code_depnum_ccdc_archive 'CCDC 1811674'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H32 Co N2 O2'
_chemical_formula_sum            'C46 H32 Co N2 O2'
_chemical_formula_weight         703.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_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'
'-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                   25.3489(7)
_cell_length_b                   8.8126(2)
_cell_length_c                   16.0215(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.217(1)
_cell_angle_gamma                90
_cell_volume                     3436.63(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    11933
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.45

_exptl_crystal_description       prism
_exptl_crystal_colour            vine-red
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1460
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7228
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11933
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         27.45
_reflns_number_total             3903
_reflns_number_gt                3677
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0155P)²+5.4655P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3903
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 0.5000 0.71907(3) 0.7500 0.01400(8) Uani 1 2 d S . .
O1 O 0.56128(4) 0.85412(11) 0.77084(6) 0.0175(2) Uani 1 1 d . . .
N1 N 0.52971(5) 0.58364(13) 0.67421(7) 0.0140(2) Uani 1 1 d . . .
C1 C 0.60294(5) 0.84981(16) 0.73879(9) 0.0158(3) Uani 1 1 d . . .
C2 C 0.63881(6) 0.97909(17) 0.75570(10) 0.0200(3) Uani 1 1 d . . .
H2 H 0.6294(7) 1.059(2) 0.7892(11) 0.025(5) Uiso 1 1 d . . .
C3 C 0.68377(6) 0.98647(18) 0.72622(10) 0.0221(3) Uani 1 1 d . . .
H3 H 0.7057(7) 1.075(2) 0.7359(11) 0.025(5) Uiso 1 1 d . . .
C4 C 0.69899(6) 0.86352(17) 0.67992(9) 0.0192(3) Uani 1 1 d . . .
C5 C 0.74811(6) 0.87090(19) 0.65400(10) 0.0232(3) Uani 1 1 d . . .
H5 H 0.7699(8) 0.960(2) 0.6684(12) 0.029(5) Uiso 1 1 d . . .
C6 C 0.76360(6) 0.7536(2) 0.61041(10) 0.0250(3) Uani 1 1 d . . .
H6 H 0.7970(8) 0.761(2) 0.5926(13) 0.037(5) Uiso 1 1 d . . .
C7 C 0.73055(6) 0.62385(19) 0.59137(10) 0.0236(3) Uani 1 1 d . . .
H7 H 0.7412(7) 0.541(2) 0.5622(12) 0.027(5) Uiso 1 1 d . . .
C8 C 0.68269(6) 0.61292(18) 0.61615(9) 0.0201(3) Uani 1 1 d . . .
H8 H 0.6619(7) 0.520(2) 0.6016(11) 0.022(4) Uiso 1 1 d . . .
C9 C 0.66493(5) 0.73292(17) 0.66072(8) 0.0165(3) Uani 1 1 d . . .
C10 C 0.61459(5) 0.72883(16) 0.68786(8) 0.0151(3) Uani 1 1 d . . .
C11 C 0.57795(5) 0.60386(16) 0.66088(9) 0.0155(3) Uani 1 1 d . . .
H11 H 0.5890(7) 0.524(2) 0.6259(11) 0.020(4) Uiso 1 1 d . . .
C12 C 0.50335(5) 0.44135(15) 0.64645(8) 0.0144(3) Uani 1 1 d . . .
C13 C 0.53234(6) 0.30625(16) 0.67030(9) 0.0180(3) Uani 1 1 d . . .
H13 H 0.5704(8) 0.309(2) 0.7061(12) 0.028(5) Uiso 1 1 d . . .
C14 C 0.50661(6) 0.16690(17) 0.64912(10) 0.0214(3) Uani 1 1 d . . .
H14 H 0.5254(7) 0.077(2) 0.6680(11) 0.020(4) Uiso 1 1 d . . .
C15 C 0.45124(6) 0.16142(17) 0.60399(10) 0.0217(3) Uani 1 1 d . . .
H15 H 0.4322(7) 0.066(2) 0.5901(12) 0.027(5) Uiso 1 1 d . . .
C16 C 0.42227(6) 0.29515(17) 0.58019(9) 0.0198(3) Uani 1 1 d . . .
H16 H 0.3849(7) 0.293(2) 0.5471(11) 0.025(4) Uiso 1 1 d . . .
C17 C 0.44717(6) 0.43742(16) 0.60101(9) 0.0156(3) Uani 1 1 d . . .
C18 C 0.41349(6) 0.57663(16) 0.57262(9) 0.0166(3) Uani 1 1 d . . .
C19 C 0.36319(6) 0.59229(18) 0.59145(10) 0.0208(3) Uani 1 1 d . . .
H19 H 0.3526(7) 0.518(2) 0.6283(11) 0.021(4) Uiso 1 1 d . . .
C20 C 0.32897(6) 0.71510(19) 0.56012(11) 0.0258(3) Uani 1 1 d . . .
H20 H 0.2959(8) 0.725(2) 0.5745(13) 0.037(5) Uiso 1 1 d . . .
C21 C 0.34422(7) 0.82286(19) 0.50824(11) 0.0275(3) Uani 1 1 d . . .
H21 H 0.3206(8) 0.908(2) 0.4856(13) 0.036(5) Uiso 1 1 d . . .
C22 C 0.39426(7) 0.80936(18) 0.48919(10) 0.0240(3) Uani 1 1 d . . .
H22 H 0.4059(8) 0.883(2) 0.4524(13) 0.035(5) Uiso 1 1 d . . .
C23 C 0.42912(6) 0.68818(16) 0.52199(9) 0.0187(3) Uani 1 1 d . . .
H23 H 0.4644(7) 0.6808(19) 0.5081(11) 0.019(4) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9108(10) 2_656 ?
Co1 O1 1.9108(10) . ?
Co1 N1 1.9941(11) 2_656 ?
Co1 N1 1.9941(11) . ?
O1 C1 1.2974(16) . ?
N1 C11 1.3111(17) . ?
N1 C12 1.4320(17) . ?
C1 C10 1.4228(19) . ?
C1 C2 1.4355(19) . ?
C2 C3 1.352(2) . ?
C2 H2 0.954(18) . ?
C3 C4 1.426(2) . ?
C3 H3 0.941(19) . ?
C4 C5 1.4198(19) . ?
C4 C9 1.420(2) . ?
C5 C6 1.365(2) . ?
C5 H5 0.952(19) . ?
C6 C7 1.400(2) . ?
C6 H6 0.97(2) . ?
C7 C8 1.3811(19) . ?
C7 H7 0.946(19) . ?
C8 C9 1.418(2) . ?
C8 H8 0.964(18) . ?
C9 C10 1.4588(18) . ?
C10 C11 1.4277(19) . ?
C11 H11 0.990(17) . ?
C12 C13 1.3953(19) . ?
C12 C17 1.4073(19) . ?
C13 C14 1.387(2) . ?
C13 H13 0.975(18) . ?
C14 C15 1.389(2) . ?
C14 H14 0.932(18) . ?
C15 C16 1.385(2) . ?
C15 H15 0.963(19) . ?
C16 C17 1.4015(19) . ?
C16 H16 0.948(18) . ?
C17 C18 1.4912(19) . ?
C18 C19 1.3968(19) . ?
C18 C23 1.400(2) . ?
C19 C20 1.390(2) . ?
C19 H19 0.968(17) . ?
C20 C21 1.386(2) . ?
C20 H20 0.93(2) . ?
C21 C22 1.390(2) . ?
C21 H21 0.96(2) . ?
C22 C23 1.392(2) . ?
C22 H22 0.98(2) . ?
C23 H23 0.983(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 102.95(6) 2_656 . ?
O1 Co1 N1 93.00(4) 2_656 2_656 ?
O1 Co1 N1 133.88(4) . 2_656 ?
O1 Co1 N1 133.88(4) 2_656 . ?
O1 Co1 N1 93.00(4) . . ?
N1 Co1 N1 106.47(7) 2_656 . ?
C1 O1 Co1 128.64(9) . . ?
C11 N1 C12 116.35(11) . . ?
C11 N1 Co1 123.09(9) . . ?
C12 N1 Co1 119.37(8) . . ?
O1 C1 C10 124.84(12) . . ?
O1 C1 C2 116.40(12) . . ?
C10 C1 C2 118.75(12) . . ?
C3 C2 C1 121.58(14) . . ?
C3 C2 H2 122.0(11) . . ?
C1 C2 H2 116.5(11) . . ?
C2 C3 C4 121.50(14) . . ?
C2 C3 H3 119.8(11) . . ?
C4 C3 H3 118.7(11) . . ?
C5 C4 C9 120.25(14) . . ?
C5 C4 C3 120.29(14) . . ?
C9 C4 C3 119.47(13) . . ?
C6 C5 C4 121.06(14) . . ?
C6 C5 H5 121.3(11) . . ?
C4 C5 H5 117.6(11) . . ?
C5 C6 C7 119.34(14) . . ?
C5 C6 H6 119.8(12) . . ?
C7 C6 H6 120.8(12) . . ?
C8 C7 C6 120.96(15) . . ?
C8 C7 H7 118.8(11) . . ?
C6 C7 H7 120.2(11) . . ?
C7 C8 C9 121.38(14) . . ?
C7 C8 H8 117.0(10) . . ?
C9 C8 H8 121.6(10) . . ?
C8 C9 C4 117.00(12) . . ?
C8 C9 C10 123.98(13) . . ?
C4 C9 C10 119.02(13) . . ?
C1 C10 C11 122.00(12) . . ?
C1 C10 C9 119.43(12) . . ?
C11 C10 C9 118.56(12) . . ?
N1 C11 C10 127.81(13) . . ?
N1 C11 H11 114.8(10) . . ?
C10 C11 H11 117.3(10) . . ?
C13 C12 C17 120.01(13) . . ?
C13 C12 N1 119.86(12) . . ?
C17 C12 N1 119.95(12) . . ?
C14 C13 C12 120.84(13) . . ?
C14 C13 H13 119.3(11) . . ?
C12 C13 H13 119.7(11) . . ?
C13 C14 C15 119.73(14) . . ?
C13 C14 H14 120.9(11) . . ?
C15 C14 H14 119.3(11) . . ?
C16 C15 C14 119.67(14) . . ?
C16 C15 H15 119.1(11) . . ?
C14 C15 H15 121.2(11) . . ?
C15 C16 C17 121.79(13) . . ?
C15 C16 H16 120.4(11) . . ?
C17 C16 H16 117.8(11) . . ?
C16 C17 C12 117.95(13) . . ?
C16 C17 C18 118.81(12) . . ?
C12 C17 C18 123.23(12) . . ?
C19 C18 C23 118.61(13) . . ?
C19 C18 C17 119.66(13) . . ?
C23 C18 C17 121.58(12) . . ?
C20 C19 C18 120.94(14) . . ?
C20 C19 H19 119.6(10) . . ?
C18 C19 H19 119.4(10) . . ?
C21 C20 C19 119.97(14) . . ?
C21 C20 H20 120.2(13) . . ?
C19 C20 H20 119.9(13) . . ?
C20 C21 C22 119.83(15) . . ?
C20 C21 H21 120.6(12) . . ?
C22 C21 H21 119.6(12) . . ?
C21 C22 C23 120.32(15) . . ?
C21 C22 H22 121.4(12) . . ?
C23 C22 H22 118.2(12) . . ?
C22 C23 C18 120.30(14) . . ?
C22 C23 H23 119.2(10) . . ?
C18 C23 H23 120.5(10) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.047
