# 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_1127-5
_database_code_depnum_ccdc_archive 'CCDC 1821186'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;
_audit_creation_date             2013-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H30 Co2 N22'
_chemical_formula_sum            'C26 H0 Co2 N22'
_chemical_formula_weight         738.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.2785(8)
_cell_length_b                   12.5927(7)
_cell_length_c                   12.8176(6)
_cell_angle_alpha                78.651(4)
_cell_angle_beta                 76.368(5)
_cell_angle_gamma                75.469(5)
_cell_volume                     1694.13(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4973
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3970
_cell_measurement_theta_min      3.5930
_exptl_absorpt_coefficient_mu    8.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12613
_diffrn_reflns_theta_full        70.76
_diffrn_reflns_theta_max         70.76
_diffrn_reflns_theta_min         3.59
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9737
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0171834000
_diffrn_orient_matrix_UB_12      0.1061181000
_diffrn_orient_matrix_UB_13      -0.0834923000
_diffrn_orient_matrix_UB_21      0.1378389000
_diffrn_orient_matrix_UB_22      0.0039674000
_diffrn_orient_matrix_UB_23      -0.0107438000
_diffrn_orient_matrix_UB_31      0.0377063000
_diffrn_orient_matrix_UB_32      -0.0710545000
_diffrn_orient_matrix_UB_33      -0.0924338000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5051
_reflns_number_total             6372
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.00074(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0570P)²+2.0878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1420
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B), C24(H24A,H24B),
 C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C8(H8), C9(H9), C4(H4), C16(H16), C17(H17), C3(H3),
 C18(H18), C5(H5), C15(H15), C2(H2)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Co1 Co 0.47884(5) 0.41197(5) 0.19935(4) 0.03388(17) Uani 1 1 d . . .
Co2 Co 0.54414(5) 0.52191(5) 0.36836(4) 0.03262(16) Uani 1 1 d . . .
N2 N 0.7009(3) 0.5704(3) 0.3562(3) 0.0430(7) Uani 1 1 d . . .
C22 C 0.8014(4) 0.5041(4) 0.3975(3) 0.0475(9) Uani 1 1 d . . .
H22 H 0.8025 0.4343 0.4386 0.057 Uiso 1 1 calc . . R
N5 N 0.4160(3) 0.6648(3) -0.0778(3) 0.0521(9) Uani 1 1 d . . .
N7 N 0.5643(3) 0.3809(3) 0.5266(3) 0.0467(8) Uani 1 1 d . . .
N9 N 0.4954(5) 0.2280(4) 0.5002(4) 0.0829(14) Uani 1 1 d . . .
N12 N 0.3201(3) 0.3869(3) 0.1789(3) 0.0440(7) Uani 1 1 d . . .
N14 N 0.5282(3) 0.3022(3) 0.5147(3) 0.0506(8) Uani 1 1 d . . .
N16 N 0.8568(3) 0.6554(3) 0.3079(3) 0.0459(8) Uani 1 1 d . . .
C21 C 0.8972(4) 0.5557(4) 0.3694(4) 0.0529(10) Uani 1 1 d . . .
H21 H 0.9755 0.5294 0.3878 0.064 Uiso 1 1 calc . . R
N19 N 0.8218(4) 0.4314(4) 0.1390(3) 0.0731(12) Uani 1 1 d . . .
C8 C 0.1425(4) 0.4086(4) 0.1224(4) 0.0531(10) Uani 1 1 d . . .
H8 H 0.0766 0.4360 0.0857 0.064 Uiso 1 1 calc . . R
N23 N 0.1556(3) 0.3173(3) 0.2013(3) 0.0453(8) Uani 1 1 d . . .
C9 C 0.2449(4) 0.4501(4) 0.1094(4) 0.0533(10) Uani 1 1 d . . .
H9 H 0.2621 0.5121 0.0607 0.064 Uiso 1 1 calc . . R
N27 N 0.4393(3) 0.6289(3) 0.0107(3) 0.0458(8) Uani 1 1 d . . .
N30 N 0.1961(4) 0.5872(4) 0.3454(4) 0.0781(13) Uani 1 1 d . . .
N32 N 0.6273(3) 0.4228(3) 0.2525(3) 0.0451(8) Uani 1 1 d . . .
C26 C 0.5935(7) 0.8376(6) 0.0614(5) 0.116(3) Uani 1 1 d . . .
H26A H 0.6010 0.8236 -0.0111 0.174 Uiso 1 1 calc . . GR
H26B H 0.6216 0.9042 0.0587 0.174 Uiso 1 1 calc . . GR
H26C H 0.5077 0.8462 0.0980 0.174 Uiso 1 1 calc . . GR
C4 C 0.2187(5) -0.1289(4) 0.2640(4) 0.0692(13) Uani 1 1 d . . .
H4 H 0.2482 -0.1789 0.3207 0.083 Uiso 1 1 calc . . R
N37 N 0.9093(3) 0.8212(3) 0.3324(3) 0.0481(8) Uani 1 1 d . . .
N39 N 0.4580(4) 0.5957(3) 0.0975(3) 0.0618(10) Uani 1 1 d . . .
N41 N 0.7274(3) 0.4282(3) 0.1930(3) 0.0464(8) Uani 1 1 d . . .
N43 N 0.0881(3) 0.1617(3) 0.1698(3) 0.0510(8) Uani 1 1 d . . .
C16 C 0.7844(5) 1.1527(4) 0.3333(4) 0.0650(13) Uani 1 1 d . . .
H16 H 0.7561 1.2279 0.3385 0.078 Uiso 1 1 calc . . R
C23 C 0.7367(4) 0.6617(3) 0.3014(3) 0.0426(9) Uani 1 1 d . . .
C13 C 0.4649(6) 0.0345(4) 0.3520(5) 0.0833(17) Uani 1 1 d . . .
H13A H 0.5345 -0.0170 0.3180 0.125 Uiso 1 1 calc . . GR
H13B H 0.3985 -0.0029 0.3874 0.125 Uiso 1 1 calc . . GR
H13C H 0.4903 0.0643 0.4046 0.125 Uiso 1 1 calc . . GR
C17 C 0.7800(5) 1.1146(4) 0.2399(4) 0.0647(13) Uani 1 1 d . . .
H17 H 0.7480 1.1651 0.1845 0.078 Uiso 1 1 calc . . R
N1 N 0.2940(3) 0.5351(3) 0.3415(3) 0.0478(8) Uani 1 1 d . . .
N3 N 0.3977(3) 0.4773(3) 0.3376(3) 0.0428(7) Uani 1 1 d . . .
N4 N 0.9410(4) 0.7916(3) 0.4316(3) 0.0558(9) Uani 1 1 d . . .
C7 C 0.0656(4) 0.2459(4) 0.2390(3) 0.0502(10) Uani 1 1 d . . .
H7A H 0.0710 0.2103 0.3126 0.060 Uiso 1 1 calc . . R
H7B H -0.0182 0.2907 0.2400 0.060 Uiso 1 1 calc . . R
C3 C 0.2199(5) -0.1678(5) 0.1682(5) 0.0757(16) Uani 1 1 d . . .
H3 H 0.2495 -0.2429 0.1632 0.091 Uiso 1 1 calc . . R
N18 N 0.0893(4) 0.1027(4) 0.0221(3) 0.0691(11) Uani 1 1 d . . .
C11 C 0.3160(4) 0.2172(3) 0.3158(3) 0.0499(10) Uani 1 1 d . . .
H11A H 0.2490 0.1832 0.3600 0.060 Uiso 1 1 calc . . R
H11B H 0.3479 0.2497 0.3632 0.060 Uiso 1 1 calc . . R
C19 C 0.8636(4) 0.9335(3) 0.3138(3) 0.0454(9) Uani 1 1 d . . .
C6 C 0.1354(4) 0.0507(4) 0.1879(3) 0.0494(10) Uani 1 1 d . . .
C12 C 0.4196(5) 0.1279(4) 0.2668(4) 0.0732(15) Uani 1 1 d . . .
H12A H 0.3895 0.0980 0.2162 0.088 Uiso 1 1 calc . . R
H12B H 0.4891 0.1608 0.2264 0.088 Uiso 1 1 calc . . R
C18 C 0.8214(4) 1.0045(4) 0.2265(4) 0.0555(11) Uani 1 1 d . . .
H18 H 0.8212 0.9795 0.1629 0.067 Uiso 1 1 calc . . R
C5 C 0.1753(4) -0.0194(4) 0.2762(4) 0.0587(11) Uani 1 1 d . . .
H5 H 0.1728 0.0063 0.3401 0.070 Uiso 1 1 calc . . R
C10 C 0.2644(4) 0.3066(3) 0.2342(3) 0.0407(8) Uani 1 1 d . . .
C1 C 0.1356(5) 0.0140(4) 0.0932(4) 0.0585(12) Uani 1 1 d . . .
N6 N 0.9167(4) 0.8805(3) 0.4781(3) 0.0583(10) Uani 1 1 d . . .
C20 C 0.9316(4) 0.7382(4) 0.2624(3) 0.0497(10) Uani 1 1 d . . .
H20A H 1.0193 0.7019 0.2510 0.060 Uiso 1 1 calc . . R
H20B H 0.9121 0.7740 0.1924 0.060 Uiso 1 1 calc . . R
C24 C 0.6612(4) 0.7548(4) 0.2384(4) 0.0549(11) Uani 1 1 d . . .
H24A H 0.6863 0.8228 0.2392 0.066 Uiso 1 1 calc . . R
H24B H 0.5740 0.7629 0.2738 0.066 Uiso 1 1 calc . . R
N42 N 0.0598(4) 0.1920(4) 0.0692(3) 0.0646(11) Uani 1 1 d . . .
C14 C 0.8692(4) 0.9700(4) 0.4073(3) 0.0492(10) Uani 1 1 d . . .
C15 C 0.8293(5) 1.0821(4) 0.4180(4) 0.0636(12) Uani 1 1 d . . .
H15 H 0.8330 1.1080 0.4801 0.076 Uiso 1 1 calc . . R
C2 C 0.1786(5) -0.0978(5) 0.0827(4) 0.0735(15) Uani 1 1 d . . .
H2 H 0.1790 -0.1238 0.0194 0.088 Uiso 1 1 calc . . R
C25 C 0.6741(6) 0.7393(5) 0.1232(4) 0.0813(16) Uani 1 1 d . . .
H25A H 0.6490 0.6714 0.1219 0.098 Uiso 1 1 calc . . R
H25B H 0.7610 0.7321 0.0871 0.098 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 N5 1.978(4) 2_665 ?
Co1 N12 1.978(3) . ?
Co1 N32 1.994(3) . ?
Co1 N39 2.408(4) . ?
Co1 N3 2.021(3) . ?
Co2 N2 1.974(3) . ?
Co2 N7 2.432(3) . ?
Co2 N7 1.982(3) 2_666 ?
Co2 N32 2.032(3) . ?
Co2 N3 2.015(3) . ?
N2 C22 1.377(5) . ?
N2 C23 1.327(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.341(6) . ?
N5 Co1 1.978(4) 2_665 ?
N5 N27 1.199(5) . ?
N7 Co2 1.982(3) 2_666 ?
N7 N14 1.209(5) . ?
N9 N14 1.148(5) . ?
N12 C9 1.372(5) . ?
N12 C10 1.322(5) . ?
N16 C21 1.378(5) . ?
N16 C23 1.358(5) . ?
N16 C20 1.452(5) . ?
C21 H21 0.9300 . ?
N19 N41 1.130(5) . ?
C8 H8 0.9300 . ?
C8 N23 1.377(5) . ?
C8 C9 1.346(6) . ?
N23 C7 1.459(5) . ?
N23 C10 1.357(5) . ?
C9 H9 0.9300 . ?
N27 N39 1.158(5) . ?
N30 N1 1.129(5) . ?
N32 N41 1.214(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C25 1.541(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.405(7) . ?
C4 C5 1.369(7) . ?
N37 N4 1.358(5) . ?
N37 C19 1.371(5) . ?
N37 C20 1.448(5) . ?
N43 C7 1.451(5) . ?
N43 C6 1.359(6) . ?
N43 N42 1.361(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(7) . ?
C16 C15 1.371(7) . ?
C23 C24 1.484(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C12 1.514(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(7) . ?
N1 N3 1.208(5) . ?
N4 N6 1.309(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C2 1.360(8) . ?
N18 C1 1.372(6) . ?
N18 N42 1.313(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.515(6) . ?
C11 C10 1.481(5) . ?
C19 C18 1.387(6) . ?
C19 C14 1.385(6) . ?
C6 C5 1.382(6) . ?
C6 C1 1.381(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C18 H18 0.9300 . ?
C5 H5 0.9300 . ?
C1 C2 1.392(7) . ?
N6 C14 1.380(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.496(7) . ?
C14 C15 1.393(6) . ?
C15 H15 0.9300 . ?
C2 H2 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?

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
N5 Co1 N32 92.45(14) 2_665 . ?
N5 Co1 N39 95.72(14) 2_665 . ?
N5 Co1 N3 169.52(14) 2_665 . ?
N12 Co1 N5 94.97(15) . 2_665 ?
N12 Co1 N32 167.79(13) . . ?
N12 Co1 N39 95.54(14) . . ?
N12 Co1 N3 93.25(13) . . ?
N32 Co1 N39 93.35(14) . . ?
N32 Co1 N3 78.39(13) . . ?
N3 Co1 N39 89.94(13) . . ?
N2 Co2 N7 97.93(14) . 2_666 ?
N2 Co2 N7 97.38(12) . . ?
N2 Co2 N32 91.05(13) . . ?
N2 Co2 N3 164.76(13) . . ?
N7 Co2 N7 85.24(14) 2_666 . ?
N7 Co2 N32 170.03(14) 2_666 . ?
N7 Co2 N3 92.69(14) 2_666 . ?
N32 Co2 N7 97.94(13) . . ?
N3 Co2 N7 94.35(12) . . ?
N3 Co2 N32 77.68(13) . . ?
C22 N2 Co2 123.1(3) . . ?
C23 N2 Co2 129.6(3) . . ?
C23 N2 C22 107.0(3) . . ?
N2 C22 H22 125.2 . . ?
C21 C22 N2 109.5(4) . . ?
C21 C22 H22 125.2 . . ?
N27 N5 Co1 116.9(3) . 2_665 ?
Co2 N7 Co2 94.76(14) 2_666 . ?
N14 N7 Co2 118.0(3) . 2_666 ?
N14 N7 Co2 108.6(3) . . ?
C9 N12 Co1 127.5(3) . . ?
C10 N12 Co1 125.3(3) . . ?
C10 N12 C9 107.2(3) . . ?
N9 N14 N7 178.0(5) . . ?
C21 N16 C20 124.4(3) . . ?
C23 N16 C21 107.9(3) . . ?
C23 N16 C20 127.7(4) . . ?
C22 C21 N16 106.4(4) . . ?
C22 C21 H21 126.8 . . ?
N16 C21 H21 126.8 . . ?
N23 C8 H8 127.2 . . ?
C9 C8 H8 127.2 . . ?
C9 C8 N23 105.7(4) . . ?
C8 N23 C7 123.8(3) . . ?
C10 N23 C8 108.4(3) . . ?
C10 N23 C7 127.8(3) . . ?
N12 C9 H9 125.1 . . ?
C8 C9 N12 109.7(4) . . ?
C8 C9 H9 125.1 . . ?
N39 N27 N5 177.9(5) . . ?
Co1 N32 Co2 100.61(14) . . ?
N41 N32 Co1 123.0(3) . . ?
N41 N32 Co2 123.9(3) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C5 C4 C3 121.8(5) . . ?
N4 N37 C19 110.2(3) . . ?
N4 N37 C20 119.7(4) . . ?
C19 N37 C20 130.0(4) . . ?
N27 N39 Co1 131.2(3) . . ?
N19 N41 N32 178.6(5) . . ?
C6 N43 C7 130.5(4) . . ?
C6 N43 N42 110.5(4) . . ?
N42 N43 C7 119.1(4) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.5(5) . . ?
N2 C23 N16 109.3(3) . . ?
N2 C23 C24 126.2(4) . . ?
N16 C23 C24 124.5(4) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.2(5) . . ?
C18 C17 H17 118.9 . . ?
N30 N1 N3 178.6(5) . . ?
Co2 N3 Co1 100.27(14) . . ?
N1 N3 Co1 117.1(3) . . ?
N1 N3 Co2 125.0(3) . . ?
N6 N4 N37 108.7(4) . . ?
N23 C7 H7A 109.3 . . ?
N23 C7 H7B 109.3 . . ?
N43 C7 N23 111.5(3) . . ?
N43 C7 H7A 109.3 . . ?
N43 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.3(5) . . ?
C2 C3 H3 119.3 . . ?
N42 N18 C1 108.3(4) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C10 C11 C12 113.7(4) . . ?
N37 C19 C18 133.2(4) . . ?
N37 C19 C14 103.9(4) . . ?
C14 C19 C18 122.9(4) . . ?
N43 C6 C5 132.8(4) . . ?
N43 C6 C1 104.3(4) . . ?
C1 C6 C5 122.9(4) . . ?
C13 C12 C11 112.4(5) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C17 C18 C19 115.7(4) . . ?
C17 C18 H18 122.2 . . ?
C19 C18 H18 122.2 . . ?
C4 C5 C6 116.1(5) . . ?
C4 C5 H5 122.0 . . ?
C6 C5 H5 122.0 . . ?
N12 C10 N23 109.1(3) . . ?
N12 C10 C11 125.0(4) . . ?
N23 C10 C11 125.9(3) . . ?
N18 C1 C6 109.0(4) . . ?
N18 C1 C2 130.8(5) . . ?
C6 C1 C2 120.3(5) . . ?
N4 N6 C14 108.0(3) . . ?
N16 C20 H20A 109.2 . . ?
N16 C20 H20B 109.2 . . ?
N37 C20 N16 112.0(3) . . ?
N37 C20 H20A 109.2 . . ?
N37 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
C23 C24 C25 113.5(4) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
N18 N42 N43 107.9(4) . . ?
C19 C14 C15 120.3(4) . . ?
N6 C14 C19 109.2(4) . . ?
N6 C14 C15 130.5(4) . . ?
C16 C15 C14 117.3(5) . . ?
C16 C15 H15 121.4 . . ?
C14 C15 H15 121.4 . . ?
C3 C2 C1 117.6(5) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 C26 111.6(5) . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?

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
Co1 N5 N27 N39 -155(11) 2_665 . . . ?
Co1 N12 C9 C8 -177.5(3) . . . . ?
Co1 N12 C10 N23 177.8(3) . . . . ?
Co1 N12 C10 C11 -4.3(6) . . . . ?
Co1 N32 N41 N19 -132(20) . . . . ?
Co2 N2 C22 C21 175.1(3) . . . . ?
Co2 N2 C23 N16 -174.2(3) . . . . ?
Co2 N2 C23 C24 3.3(6) . . . . ?
Co2 N7 N14 N9 142(15) 2_666 . . . ?
Co2 N7 N14 N9 36(15) . . . . ?
Co2 N32 N41 N19 94(20) . . . . ?
N2 Co2 N7 Co2 97.40(14) . . . 2_666 ?
N2 Co2 N7 N14 -140.9(3) . . . . ?
N2 Co2 N32 Co1 -156.29(15) . . . . ?
N2 Co2 N32 N41 -13.9(3) . . . . ?
N2 Co2 N3 Co1 29.9(6) . . . . ?
N2 Co2 N3 N1 -103.8(6) . . . . ?
N2 C22 C21 N16 -0.9(5) . . . . ?
N2 C23 C24 C25 -88.3(5) . . . . ?
C22 N2 C23 N16 -0.6(4) . . . . ?
C22 N2 C23 C24 176.9(4) . . . . ?
N5 Co1 N12 C9 -85.0(4) 2_665 . . . ?
N5 Co1 N12 C10 97.7(3) 2_665 . . . ?
N5 Co1 N32 Co2 171.85(15) 2_665 . . . ?
N5 Co1 N32 N41 29.0(4) 2_665 . . . ?
N5 Co1 N39 N27 43.0(5) 2_665 . . . ?
N5 Co1 N3 Co2 42.8(8) 2_665 . . . ?
N5 Co1 N3 N1 -178.9(7) 2_665 . . . ?
N5 N27 N39 Co1 104(11) . . . . ?
N7 Co2 N2 C22 109.9(3) 2_666 . . . ?
N7 Co2 N2 C22 23.7(3) . . . . ?
N7 Co2 N2 C23 -163.6(3) . . . . ?
N7 Co2 N2 C23 -77.4(4) 2_666 . . . ?
N7 Co2 N7 Co2 0.000(2) 2_666 . . 2_666 ?
N7 Co2 N7 N14 121.7(3) 2_666 . . . ?
N7 Co2 N32 Co1 106.11(14) . . . . ?
N7 Co2 N32 Co1 -1.9(9) 2_666 . . . ?
N7 Co2 N32 N41 140.5(7) 2_666 . . . ?
N7 Co2 N32 N41 -111.5(3) . . . . ?
N7 Co2 N3 Co1 -110.36(14) . . . . ?
N7 Co2 N3 Co1 164.22(15) 2_666 . . . ?
N7 Co2 N3 N1 30.5(3) 2_666 . . . ?
N7 Co2 N3 N1 115.9(3) . . . . ?
N12 Co1 N32 Co2 -60.7(7) . . . . ?
N12 Co1 N32 N41 156.4(6) . . . . ?
N12 Co1 N39 N27 -52.6(5) . . . . ?
N12 Co1 N3 Co2 -175.60(14) . . . . ?
N12 Co1 N3 N1 -37.3(3) . . . . ?
N16 C23 C24 C25 88.9(5) . . . . ?
C21 N16 C23 N2 0.0(5) . . . . ?
C21 N16 C23 C24 -177.5(4) . . . . ?
C21 N16 C20 N37 -94.1(5) . . . . ?
C8 N23 C7 N43 84.7(5) . . . . ?
C8 N23 C10 N12 -0.3(5) . . . . ?
C8 N23 C10 C11 -178.1(4) . . . . ?
N23 C8 C9 N12 -0.4(5) . . . . ?
C9 N12 C10 N23 0.0(5) . . . . ?
C9 N12 C10 C11 177.9(4) . . . . ?
C9 C8 N23 C7 -178.8(4) . . . . ?
C9 C8 N23 C10 0.4(5) . . . . ?
N30 N1 N3 Co1 74(18) . . . . ?
N30 N1 N3 Co2 -159(18) . . . . ?
N32 Co1 N12 C9 147.8(6) . . . . ?
N32 Co1 N12 C10 -29.5(9) . . . . ?
N32 Co1 N39 N27 135.8(5) . . . . ?
N32 Co1 N3 Co2 13.38(14) . . . . ?
N32 Co1 N3 N1 151.7(3) . . . . ?
N32 Co2 N2 C22 -74.5(3) . . . . ?
N32 Co2 N2 C23 98.3(4) . . . . ?
N32 Co2 N7 Co2 -170.49(13) . . . 2_666 ?
N32 Co2 N7 N14 -48.8(3) . . . . ?
N32 Co2 N3 Co1 -13.16(14) . . . . ?
N32 Co2 N3 N1 -146.9(3) . . . . ?
C4 C3 C2 C1 0.3(8) . . . . ?
N37 N4 N6 C14 -0.5(5) . . . . ?
N37 C19 C18 C17 179.0(4) . . . . ?
N37 C19 C14 N6 -0.2(5) . . . . ?
N37 C19 C14 C15 -179.9(4) . . . . ?
N39 Co1 N12 C9 11.3(4) . . . . ?
N39 Co1 N12 C10 -166.0(3) . . . . ?
N39 Co1 N32 Co2 75.97(15) . . . . ?
N39 Co1 N32 N41 -66.9(3) . . . . ?
N39 Co1 N3 Co2 -80.05(16) . . . . ?
N39 Co1 N3 N1 58.3(3) . . . . ?
N43 C6 C5 C4 -179.6(5) . . . . ?
N43 C6 C1 N18 0.1(5) . . . . ?
N43 C6 C1 C2 -179.9(4) . . . . ?
C16 C17 C18 C19 2.3(7) . . . . ?
C23 N2 C22 C21 1.0(5) . . . . ?
C23 N16 C21 C22 0.6(5) . . . . ?
C23 N16 C20 N37 83.9(5) . . . . ?
C23 C24 C25 C26 179.7(5) . . . . ?
C17 C16 C15 C14 -0.8(7) . . . . ?
N3 Co1 N12 C9 101.5(4) . . . . ?
N3 Co1 N12 C10 -75.8(3) . . . . ?
N3 Co1 N32 Co2 -13.28(14) . . . . ?
N3 Co1 N32 N41 -156.1(4) . . . . ?
N3 Co1 N39 N27 -145.9(5) . . . . ?
N3 Co2 N2 C22 -116.3(5) . . . . ?
N3 Co2 N2 C23 56.4(7) . . . . ?
N3 Co2 N7 Co2 -92.35(14) . . . 2_666 ?
N3 Co2 N7 N14 29.4(3) . . . . ?
N3 Co2 N32 Co1 13.36(14) . . . . ?
N3 Co2 N32 N41 155.8(4) . . . . ?
N4 N37 C19 C18 178.5(4) . . . . ?
N4 N37 C19 C14 -0.1(4) . . . . ?
N4 N37 C20 N16 64.9(5) . . . . ?
N4 N6 C14 C19 0.5(5) . . . . ?
N4 N6 C14 C15 -179.9(5) . . . . ?
C7 N23 C10 N12 178.8(4) . . . . ?
C7 N23 C10 C11 1.0(7) . . . . ?
C7 N43 C6 C5 1.3(8) . . . . ?
C7 N43 C6 C1 -179.7(4) . . . . ?
C7 N43 N42 N18 179.4(4) . . . . ?
C3 C4 C5 C6 -1.4(7) . . . . ?
N18 C1 C2 C3 179.9(5) . . . . ?
C19 N37 N4 N6 0.4(5) . . . . ?
C19 N37 C20 N16 -118.5(4) . . . . ?
C19 C14 C15 C16 0.4(7) . . . . ?
C6 N43 C7 N23 107.5(5) . . . . ?
C6 N43 N42 N18 -0.6(5) . . . . ?
C6 C1 C2 C3 -0.2(7) . . . . ?
C12 C11 C10 N12 -75.9(5) . . . . ?
C12 C11 C10 N23 101.6(5) . . . . ?
C18 C19 C14 N6 -179.0(4) . . . . ?
C18 C19 C14 C15 1.4(6) . . . . ?
C5 C4 C3 C2 0.5(8) . . . . ?
C5 C6 C1 N18 179.2(4) . . . . ?
C5 C6 C1 C2 -0.8(7) . . . . ?
C10 N12 C9 C8 0.2(5) . . . . ?
C10 N23 C7 N43 -94.3(5) . . . . ?
C10 C11 C12 C13 -176.6(4) . . . . ?
C1 N18 N42 N43 0.7(5) . . . . ?
C1 C6 C5 C4 1.5(7) . . . . ?
N6 C14 C15 C16 -179.1(5) . . . . ?
C20 N16 C21 C22 178.9(4) . . . . ?
C20 N16 C23 N2 -178.3(4) . . . . ?
C20 N16 C23 C24 4.2(7) . . . . ?
C20 N37 N4 N6 177.6(4) . . . . ?
C20 N37 C19 C18 1.6(7) . . . . ?
C20 N37 C19 C14 -177.0(4) . . . . ?
N42 N43 C7 N23 -72.5(5) . . . . ?
N42 N43 C6 C5 -178.7(5) . . . . ?
N42 N43 C6 C1 0.3(5) . . . . ?
N42 N18 C1 C6 -0.5(5) . . . . ?
N42 N18 C1 C2 179.5(5) . . . . ?
C14 C19 C18 C17 -2.6(6) . . . . ?
C15 C16 C17 C18 -0.6(8) . . . . ?
