# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_16243_z
_database_code_depnum_ccdc_archive 'CCDC 1524704'
_audit_update_record             
;
2016-12-28 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        CoCoOPh
_chemical_name_common            CoCoOPh
_chemical_melting_point          '600 K'
_chemical_formula_moiety         'C27 H29 Co2 N7 O'
_chemical_formula_sum            'C27 H29 Co2 N7 O'
_chemical_formula_weight         585.43

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.717(2)
_cell_length_b                   15.289(3)
_cell_length_c                   15.415(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2525.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8807
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.22

_exptl_crystal_description       cuboidal
_exptl_crystal_colour            'purple green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   0.6254
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_absorpt_coefficient_mu    1.349
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   normal
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28977
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.876
_diffrn_reflns_theta_max         27.236
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5625
_reflns_number_gt                5079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+0.6266P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 x determined using 2070 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5625
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.26180(4) 0.49412(3) 0.96192(3) 0.02024(10) Uani 1 1 d . . . . .
Co2 Co 0.08168(4) 0.41558(3) 1.03153(3) 0.02296(11) Uani 1 1 d . . . . .
O1 O 0.4011(2) 0.56153(14) 0.90988(15) 0.0278(5) Uani 1 1 d . . . . .
N1 N 0.0554(3) 0.34449(19) 0.93328(19) 0.0315(7) Uani 1 1 d . . . . .
N2 N -0.0630(3) 0.35355(19) 1.0887(2) 0.0320(7) Uani 1 1 d . . . . .
N3 N 0.1825(3) 0.37316(19) 1.12351(19) 0.0285(7) Uani 1 1 d . . . . .
N4 N 0.3452(2) 0.45961(18) 1.07831(17) 0.0227(6) Uani 1 1 d . . . . .
N5 N -0.0083(3) 0.52128(18) 1.0453(2) 0.0317(7) Uani 1 1 d . . . . .
N6 N 0.1422(2) 0.59958(16) 0.97332(18) 0.0219(6) Uani 1 1 d . . . . .
N7 N 0.2171(2) 0.41129(17) 0.86099(17) 0.0235(6) Uani 1 1 d . . . . .
C1 C -0.0429(4) 0.2787(2) 0.9450(3) 0.0392(10) Uani 1 1 d . . . . .
H20 H -0.0063 0.2231 0.9615 0.047 Uiso 1 1 calc R U . . .
H19 H -0.0884 0.2707 0.8912 0.047 Uiso 1 1 calc R U . . .
C2 C -0.1320(4) 0.3113(3) 1.0169(3) 0.0432(10) Uani 1 1 d . . . . .
H17 H -0.1906 0.3528 0.9923 0.052 Uiso 1 1 calc R U . . .
H18 H -0.1792 0.2622 1.0394 0.052 Uiso 1 1 calc R U . . .
C3 C -0.0051(4) 0.2895(3) 1.1486(3) 0.0393(10) Uani 1 1 d . . . . .
H8 H 0.0169 0.2370 1.1167 0.047 Uiso 1 1 calc R U . . .
H1 H -0.0647 0.2734 1.1931 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1116(4) 0.3274(2) 1.1911(2) 0.0331(8) Uani 1 1 d . . . . .
H7 H 0.0886 0.3677 1.2369 0.040 Uiso 1 1 calc R U . . .
H6 H 0.1617 0.2809 1.2161 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2933(3) 0.4084(2) 1.1417(2) 0.0230(7) Uani 1 1 d . . . . .
C6 C 0.4557(3) 0.4993(2) 1.0959(2) 0.0299(7) Uani 1 1 d . . . . .
H2 H 0.4911 0.5340 1.0529 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5187(3) 0.4914(3) 1.1732(2) 0.0356(9) Uani 1 1 d . . . . .
H3 H 0.5936 0.5206 1.1825 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4665(3) 0.4383(3) 1.2372(2) 0.0356(9) Uani 1 1 d . . . . .
H5 H 0.5072 0.4309 1.2900 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3566(3) 0.3974(2) 1.2224(2) 0.0308(8) Uani 1 1 d . . . . .
H4 H 0.3220 0.3619 1.2651 0.037 Uiso 1 1 calc R U . . .
C10 C -0.1329(4) 0.4229(3) 1.1345(3) 0.0408(10) Uani 1 1 d . . . . .
H9 H -0.0950 0.4332 1.1908 0.049 Uiso 1 1 calc R U . . .
H16 H -0.2181 0.4037 1.1439 0.049 Uiso 1 1 calc R U . . .
C11 C -0.1335(3) 0.5086(3) 1.0823(3) 0.0380(9) Uani 1 1 d . . . . .
H14 H -0.1950 0.5055 1.0362 0.046 Uiso 1 1 calc R U . . .
H15 H -0.1546 0.5574 1.1198 0.046 Uiso 1 1 calc R U . . .
C12 C 0.0249(3) 0.5969(2) 1.0098(2) 0.0240(7) Uani 1 1 d . . . . .
C13 C 0.1825(3) 0.6759(2) 0.9396(2) 0.0256(7) Uani 1 1 d . . . . .
H13 H 0.2624 0.6775 0.9160 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1135(4) 0.7511(2) 0.9378(2) 0.0320(8) Uani 1 1 d . . . . .
H12 H 0.1453 0.8021 0.9133 0.038 Uiso 1 1 calc R U . . .
C15 C -0.0060(3) 0.7493(2) 0.9737(2) 0.0332(8) Uani 1 1 d . . . . .
H11 H -0.0552 0.7994 0.9738 0.040 Uiso 1 1 calc R U . . .
C16 C -0.0500(3) 0.6733(2) 1.0086(2) 0.0309(8) Uani 1 1 d . . . . .
H10 H -0.1300 0.6717 1.0320 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1266(3) 0.3472(2) 0.8626(2) 0.0274(8) Uani 1 1 d . . . . .
C18 C 0.2840(3) 0.4224(2) 0.7871(2) 0.0277(7) Uani 1 1 d . . . . .
H24 H 0.3421 0.4675 0.7858 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2719(4) 0.3719(2) 0.7147(2) 0.0352(9) Uani 1 1 d . . . . .
H23 H 0.3187 0.3829 0.6650 0.042 Uiso 1 1 calc R U . . .
C20 C 0.1863(4) 0.3029(3) 0.7181(3) 0.0409(10) Uani 1 1 d . . . . .
H22 H 0.1779 0.2655 0.6708 0.049 Uiso 1 1 calc R U . . .
C21 C 0.1154(4) 0.2903(2) 0.7897(3) 0.0373(9) Uani 1 1 d . . . . .
H21 H 0.0590 0.2442 0.7914 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5094(3) 0.5354(2) 0.8919(2) 0.0216(7) Uani 1 1 d . . . . .
C23 C 0.6087(3) 0.5949(2) 0.8744(2) 0.0297(8) Uani 1 1 d . . . . .
H25 H 0.5920 0.6546 0.8758 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7289(4) 0.5679(3) 0.8554(2) 0.0359(9) Uani 1 1 d . . . . .
H26 H 0.7905 0.6096 0.8456 0.043 Uiso 1 1 calc R U . . .
C25 C 0.7590(3) 0.4804(3) 0.8508(2) 0.0373(9) Uani 1 1 d . . . . .
H27 H 0.8396 0.4626 0.8370 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6663(3) 0.4199(3) 0.8672(3) 0.0360(9) Uani 1 1 d . . . . .
H28 H 0.6846 0.3606 0.8639 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5463(3) 0.4461(2) 0.8884(3) 0.0321(8) Uani 1 1 d . . . . .
H29 H 0.4872 0.4034 0.9010 0.039 Uiso 1 1 calc R U . . .


_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 1.983(2) . ?
Co1 N7 2.062(3) . ?
Co1 N6 2.067(3) . ?
Co1 N4 2.073(3) . ?
Co1 Co2 2.5139(7) . ?
Co2 N1 1.885(3) . ?
Co2 N5 1.894(3) . ?
Co2 N3 1.897(3) . ?
Co2 N2 2.020(3) . ?
O1 C22 1.259(4) . ?
N1 C17 1.331(5) . ?
N1 C1 1.467(4) . ?
N2 C10 1.478(5) . ?
N2 C2 1.479(5) . ?
N2 C3 1.483(5) . ?
N3 C5 1.334(4) . ?
N3 C4 1.467(4) . ?
N4 C6 1.358(4) . ?
N4 C5 1.369(4) . ?
N5 C12 1.328(4) . ?
N5 C11 1.470(4) . ?
N6 C13 1.349(4) . ?
N6 C12 1.378(4) . ?
N7 C18 1.356(4) . ?
N7 C17 1.379(4) . ?
C1 C2 1.545(5) . ?
C1 H20 0.9700 . ?
C1 H19 0.9700 . ?
C2 H17 0.9700 . ?
C2 H18 0.9700 . ?
C3 C4 1.526(5) . ?
C3 H8 0.9700 . ?
C3 H1 0.9700 . ?
C4 H7 0.9700 . ?
C4 H6 0.9700 . ?
C5 C9 1.427(5) . ?
C6 C7 1.374(5) . ?
C6 H2 0.9300 . ?
C7 C8 1.395(5) . ?
C7 H3 0.9300 . ?
C8 C9 1.353(5) . ?
C8 H5 0.9300 . ?
C9 H4 0.9300 . ?
C10 C11 1.539(5) . ?
C10 H9 0.9700 . ?
C10 H16 0.9700 . ?
C11 H14 0.9700 . ?
C11 H15 0.9700 . ?
C12 C16 1.417(4) . ?
C13 C14 1.368(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(5) . ?
C14 H12 0.9300 . ?
C15 C16 1.364(5) . ?
C15 H11 0.9300 . ?
C16 H10 0.9300 . ?
C17 C21 1.426(5) . ?
C18 C19 1.364(5) . ?
C18 H24 0.9300 . ?
C19 C20 1.400(6) . ?
C19 H23 0.9300 . ?
C20 C21 1.354(6) . ?
C20 H22 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.422(5) . ?
C22 C23 1.426(5) . ?
C23 C24 1.384(5) . ?
C23 H25 0.9300 . ?
C24 C25 1.378(5) . ?
C24 H26 0.9300 . ?
C25 C26 1.381(5) . ?
C25 H27 0.9300 . ?
C26 C27 1.387(5) . ?
C26 H28 0.9300 . ?
C27 H29 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
O1 Co1 N7 100.89(10) . . ?
O1 Co1 N6 95.48(10) . . ?
N7 Co1 N6 113.52(11) . . ?
O1 Co1 N4 99.09(10) . . ?
N7 Co1 N4 126.64(10) . . ?
N6 Co1 N4 113.09(11) . . ?
O1 Co1 Co2 177.13(7) . . ?
N7 Co1 Co2 81.39(8) . . ?
N6 Co1 Co2 81.97(7) . . ?
N4 Co1 Co2 80.79(8) . . ?
N1 Co2 N5 120.37(14) . . ?
N1 Co2 N3 119.24(13) . . ?
N5 Co2 N3 119.89(14) . . ?
N1 Co2 N2 87.99(13) . . ?
N5 Co2 N2 87.76(12) . . ?
N3 Co2 N2 87.19(12) . . ?
N1 Co2 Co1 92.71(9) . . ?
N5 Co2 Co1 91.79(9) . . ?
N3 Co2 Co1 92.58(9) . . ?
N2 Co2 Co1 179.29(9) . . ?
C22 O1 Co1 128.2(2) . . ?
C17 N1 C1 122.3(3) . . ?
C17 N1 Co2 123.6(2) . . ?
C1 N1 Co2 113.8(2) . . ?
C10 N2 C2 114.7(3) . . ?
C10 N2 C3 112.9(3) . . ?
C2 N2 C3 112.7(3) . . ?
C10 N2 Co2 105.1(2) . . ?
C2 N2 Co2 105.2(2) . . ?
C3 N2 Co2 105.1(2) . . ?
C5 N3 C4 120.3(3) . . ?
C5 N3 Co2 121.7(2) . . ?
C4 N3 Co2 113.5(2) . . ?
C6 N4 C5 117.8(3) . . ?
C6 N4 Co1 115.8(2) . . ?
C5 N4 Co1 126.0(2) . . ?
C12 N5 C11 121.2(3) . . ?
C12 N5 Co2 124.1(2) . . ?
C11 N5 Co2 113.3(2) . . ?
C13 N6 C12 118.4(3) . . ?
C13 N6 Co1 116.3(2) . . ?
C12 N6 Co1 125.3(2) . . ?
C18 N7 C17 118.4(3) . . ?
C18 N7 Co1 115.7(2) . . ?
C17 N7 Co1 125.9(2) . . ?
N1 C1 C2 108.1(3) . . ?
N1 C1 H20 110.1 . . ?
C2 C1 H20 110.1 . . ?
N1 C1 H19 110.1 . . ?
C2 C1 H19 110.1 . . ?
H20 C1 H19 108.4 . . ?
N2 C2 C1 111.6(3) . . ?
N2 C2 H17 109.3 . . ?
C1 C2 H17 109.3 . . ?
N2 C2 H18 109.3 . . ?
C1 C2 H18 109.3 . . ?
H17 C2 H18 108.0 . . ?
N2 C3 C4 111.1(3) . . ?
N2 C3 H8 109.4 . . ?
C4 C3 H8 109.4 . . ?
N2 C3 H1 109.4 . . ?
C4 C3 H1 109.4 . . ?
H8 C3 H1 108.0 . . ?
N3 C4 C3 107.5(3) . . ?
N3 C4 H7 110.2 . . ?
C3 C4 H7 110.2 . . ?
N3 C4 H6 110.2 . . ?
C3 C4 H6 110.2 . . ?
H7 C4 H6 108.5 . . ?
N3 C5 N4 116.3(3) . . ?
N3 C5 C9 123.9(3) . . ?
N4 C5 C9 119.8(3) . . ?
N4 C6 C7 124.3(3) . . ?
N4 C6 H2 117.9 . . ?
C7 C6 H2 117.9 . . ?
C6 C7 C8 117.8(3) . . ?
C6 C7 H3 121.1 . . ?
C8 C7 H3 121.1 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H5 120.0 . . ?
C7 C8 H5 120.0 . . ?
C8 C9 C5 120.4(3) . . ?
C8 C9 H4 119.8 . . ?
C5 C9 H4 119.8 . . ?
N2 C10 C11 111.3(3) . . ?
N2 C10 H9 109.4 . . ?
C11 C10 H9 109.4 . . ?
N2 C10 H16 109.4 . . ?
C11 C10 H16 109.4 . . ?
H9 C10 H16 108.0 . . ?
N5 C11 C10 108.1(3) . . ?
N5 C11 H14 110.1 . . ?
C10 C11 H14 110.1 . . ?
N5 C11 H15 110.1 . . ?
C10 C11 H15 110.1 . . ?
H14 C11 H15 108.4 . . ?
N5 C12 N6 116.0(3) . . ?
N5 C12 C16 124.9(3) . . ?
N6 C12 C16 119.2(3) . . ?
N6 C13 C14 124.2(3) . . ?
N6 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C13 C14 C15 118.1(3) . . ?
C13 C14 H12 120.9 . . ?
C15 C14 H12 120.9 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H11 120.3 . . ?
C14 C15 H11 120.3 . . ?
C15 C16 C12 120.7(3) . . ?
C15 C16 H10 119.6 . . ?
C12 C16 H10 119.6 . . ?
N1 C17 N7 116.1(3) . . ?
N1 C17 C21 125.3(3) . . ?
N7 C17 C21 118.6(3) . . ?
N7 C18 C19 124.5(3) . . ?
N7 C18 H24 117.7 . . ?
C19 C18 H24 117.7 . . ?
C18 C19 C20 117.3(4) . . ?
C18 C19 H23 121.4 . . ?
C20 C19 H23 121.4 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H22 119.8 . . ?
C19 C20 H22 119.8 . . ?
C20 C21 C17 120.6(4) . . ?
C20 C21 H21 119.7 . . ?
C17 C21 H21 119.7 . . ?
O1 C22 C27 124.7(3) . . ?
O1 C22 C23 121.9(3) . . ?
C27 C22 C23 113.4(3) . . ?
C24 C23 C22 123.0(3) . . ?
C24 C23 H25 118.5 . . ?
C22 C23 H25 118.5 . . ?
C25 C24 C23 121.2(4) . . ?
C25 C24 H26 119.4 . . ?
C23 C24 H26 119.4 . . ?
C24 C25 C26 118.2(4) . . ?
C24 C25 H27 120.9 . . ?
C26 C25 H27 120.9 . . ?
C25 C26 C27 121.2(4) . . ?
C25 C26 H28 119.4 . . ?
C27 C26 H28 119.4 . . ?
C26 C27 C22 123.0(3) . . ?
C26 C27 H29 118.5 . . ?
C22 C27 H29 118.5 . . ?

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
N5 Co2 N1 C17 96.2(3) . . . . ?
N3 Co2 N1 C17 -92.0(3) . . . . ?
N2 Co2 N1 C17 -177.6(3) . . . . ?
Co1 Co2 N1 C17 2.5(3) . . . . ?
N5 Co2 N1 C1 -90.1(3) . . . . ?
N3 Co2 N1 C1 81.7(3) . . . . ?
N2 Co2 N1 C1 -3.9(2) . . . . ?
Co1 Co2 N1 C1 176.2(2) . . . . ?
N1 Co2 N3 C5 112.0(3) . . . . ?
N5 Co2 N3 C5 -76.1(3) . . . . ?
N2 Co2 N3 C5 -161.9(3) . . . . ?
Co1 Co2 N3 C5 17.4(3) . . . . ?
N1 Co2 N3 C4 -91.6(3) . . . . ?
N5 Co2 N3 C4 80.3(3) . . . . ?
N2 Co2 N3 C4 -5.5(2) . . . . ?
Co1 Co2 N3 C4 173.8(2) . . . . ?
N1 Co2 N5 C12 -84.2(3) . . . . ?
N3 Co2 N5 C12 104.0(3) . . . . ?
N2 Co2 N5 C12 -170.6(3) . . . . ?
Co1 Co2 N5 C12 10.0(3) . . . . ?
N1 Co2 N5 C11 82.7(3) . . . . ?
N3 Co2 N5 C11 -89.1(3) . . . . ?
N2 Co2 N5 C11 -3.7(3) . . . . ?
Co1 Co2 N5 C11 176.9(2) . . . . ?
C17 N1 C1 C2 -162.2(3) . . . . ?
Co2 N1 C1 C2 23.9(4) . . . . ?
C10 N2 C2 C1 150.2(3) . . . . ?
C3 N2 C2 C1 -78.7(4) . . . . ?
Co2 N2 C2 C1 35.2(4) . . . . ?
N1 C1 C2 N2 -39.6(4) . . . . ?
C10 N2 C3 C4 -76.4(4) . . . . ?
C2 N2 C3 C4 151.6(3) . . . . ?
Co2 N2 C3 C4 37.6(4) . . . . ?
C5 N3 C4 C3 -176.1(3) . . . . ?
Co2 N3 C4 C3 27.2(4) . . . . ?
N2 C3 C4 N3 -43.2(4) . . . . ?
C4 N3 C5 N4 -171.7(3) . . . . ?
Co2 N3 C5 N4 -16.9(4) . . . . ?
C4 N3 C5 C9 6.7(5) . . . . ?
Co2 N3 C5 C9 161.5(3) . . . . ?
C6 N4 C5 N3 177.5(3) . . . . ?
Co1 N4 C5 N3 4.8(4) . . . . ?
C6 N4 C5 C9 -0.9(5) . . . . ?
Co1 N4 C5 C9 -173.6(2) . . . . ?
C5 N4 C6 C7 -0.1(5) . . . . ?
Co1 N4 C6 C7 173.4(3) . . . . ?
N4 C6 C7 C8 0.9(6) . . . . ?
C6 C7 C8 C9 -0.8(6) . . . . ?
C7 C8 C9 C5 -0.1(5) . . . . ?
N3 C5 C9 C8 -177.3(3) . . . . ?
N4 C5 C9 C8 1.0(5) . . . . ?
C2 N2 C10 C11 -78.2(4) . . . . ?
C3 N2 C10 C11 150.8(3) . . . . ?
Co2 N2 C10 C11 36.9(4) . . . . ?
C12 N5 C11 C10 -168.1(3) . . . . ?
Co2 N5 C11 C10 24.6(4) . . . . ?
N2 C10 C11 N5 -41.2(4) . . . . ?
C11 N5 C12 N6 -176.8(3) . . . . ?
Co2 N5 C12 N6 -10.9(4) . . . . ?
C11 N5 C12 C16 4.4(5) . . . . ?
Co2 N5 C12 C16 170.3(3) . . . . ?
C13 N6 C12 N5 -177.3(3) . . . . ?
Co1 N6 C12 N5 4.8(4) . . . . ?
C13 N6 C12 C16 1.6(4) . . . . ?
Co1 N6 C12 C16 -176.3(2) . . . . ?
C12 N6 C13 C14 -1.2(5) . . . . ?
Co1 N6 C13 C14 176.9(3) . . . . ?
N6 C13 C14 C15 0.5(5) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C12 0.8(5) . . . . ?
N5 C12 C16 C15 177.3(3) . . . . ?
N6 C12 C16 C15 -1.5(5) . . . . ?
C1 N1 C17 N7 -178.6(3) . . . . ?
Co2 N1 C17 N7 -5.4(4) . . . . ?
C1 N1 C17 C21 2.0(5) . . . . ?
Co2 N1 C17 C21 175.2(3) . . . . ?
C18 N7 C17 N1 -173.7(3) . . . . ?
Co1 N7 C17 N1 6.2(4) . . . . ?
C18 N7 C17 C21 5.8(4) . . . . ?
Co1 N7 C17 C21 -174.4(2) . . . . ?
C17 N7 C18 C19 -2.9(5) . . . . ?
Co1 N7 C18 C19 177.2(3) . . . . ?
N7 C18 C19 C20 -1.4(5) . . . . ?
C18 C19 C20 C21 2.7(6) . . . . ?
C19 C20 C21 C17 0.2(6) . . . . ?
N1 C17 C21 C20 174.8(4) . . . . ?
N7 C17 C21 C20 -4.6(5) . . . . ?
Co1 O1 C22 C27 14.2(5) . . . . ?
Co1 O1 C22 C23 -164.6(2) . . . . ?
O1 C22 C23 C24 179.3(3) . . . . ?
C27 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C23 C24 C25 C26 -1.1(6) . . . . ?
C24 C25 C26 C27 -0.5(6) . . . . ?
C25 C26 C27 C22 2.2(6) . . . . ?
O1 C22 C27 C26 179.1(3) . . . . ?
C23 C22 C27 C26 -2.1(5) . . . . ?

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.052



_exptl_crystal_recrystallization_method Layering
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
