# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1501054'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H30 Cl2 Co N6 O8'
_chemical_formula_weight         684.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3255(14)
_cell_length_b                   13.513(2)
_cell_length_c                   12.0722(15)
_cell_angle_alpha                90
_cell_angle_beta                 106.613(6)
_cell_angle_gamma                90
_cell_volume                     1457.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4539
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      23.7

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             706
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.832
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16026
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2563
_reflns_number_gt                1822
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'

_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)+(0.1112P)²+2.7746P] 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_number_reflns         2563
_refine_ls_number_parameters     306
_refine_ls_number_restraints     455
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.2155
_refine_ls_wR_factor_gt          0.1899
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.060
_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_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
C5 C 0.3694(7) 0.2090(4) 0.4528(6) 0.0563(17) Uani 1 1 d D . . . .
C1 C 0.276(5) 0.113(2) 0.585(4) 0.058(5) Uani 0.414(11) 1 d D U P A 1
H1 H 0.273185 0.051283 0.617494 0.069 Uiso 0.414(11) 1 calc R U P A 1
C2 C 0.196(3) 0.1909(15) 0.615(2) 0.055(4) Uani 0.414(11) 1 d D U P A 1
H2 H 0.143964 0.184156 0.669581 0.067 Uiso 0.414(11) 1 calc R U P A 1
C3 C 0.198(3) 0.2789(16) 0.5559(19) 0.059(4) Uani 0.414(11) 1 d D U P A 1
H3 H 0.146302 0.333698 0.570686 0.070 Uiso 0.414(11) 1 calc R U P A 1
C4 C 0.279(3) 0.2854(13) 0.475(3) 0.057(5) Uani 0.414(11) 1 d D U P A 1
H4 H 0.271868 0.343721 0.432637 0.068 Uiso 0.414(11) 1 calc R U P A 1
C6 C 0.477(3) 0.1910(17) 0.383(2) 0.057(4) Uani 0.414(11) 1 d D U P A 1
H6A H 0.420815 0.165049 0.308239 0.068 Uiso 0.414(11) 1 calc R U P A 1
H6B H 0.518399 0.254205 0.369709 0.068 Uiso 0.414(11) 1 calc R U P A 1
C7 C 0.7211(18) 0.1723(12) 0.5251(14) 0.054(3) Uani 0.414(11) 1 d D U P A 1
H7A H 0.775359 0.216423 0.488064 0.065 Uiso 0.414(11) 1 calc R U P A 1
H7B H 0.673915 0.212659 0.571267 0.065 Uiso 0.414(11) 1 calc R U P A 1
C8 C 0.828(3) 0.1062(18) 0.6019(17) 0.050(5) Uani 0.414(11) 1 d D U P A 1
H8A H 0.920779 0.140834 0.637082 0.060 Uiso 0.414(11) 1 calc R U P A 1
H8B H 0.849094 0.050198 0.558842 0.060 Uiso 0.414(11) 1 calc R U P A 1
N2 N 0.6032(15) 0.1220(9) 0.4348(11) 0.047(3) Uani 0.414(11) 1 d D U P A 1
H2A H 0.645301 0.097850 0.374172 0.056 Uiso 0.414(11) 1 calc R U P A 1
C1' C 0.264(3) 0.1383(14) 0.577(3) 0.054(4) Uani 0.586(11) 1 d D U P A 2
H1' H 0.250771 0.084914 0.621374 0.064 Uiso 0.586(11) 1 calc R U P A 2
C2' C 0.1858(17) 0.2242(11) 0.5817(14) 0.055(4) Uani 0.586(11) 1 d D U P A 2
H2' H 0.122132 0.228387 0.628429 0.066 Uiso 0.586(11) 1 calc R U P A 2
C3' C 0.205(2) 0.3045(11) 0.5150(16) 0.072(5) Uani 0.586(11) 1 d D U P A 2
H3' H 0.150109 0.361780 0.515504 0.086 Uiso 0.586(11) 1 calc R U P A 2
C4' C 0.303(3) 0.3020(10) 0.448(2) 0.078(5) Uani 0.586(11) 1 d D U P A 2
H4' H 0.322691 0.355233 0.405499 0.093 Uiso 0.586(11) 1 calc R U P A 2
C6' C 0.478(2) 0.2200(13) 0.3841(18) 0.062(4) Uani 0.586(11) 1 d D U P A 2
H6'1 H 0.471526 0.285720 0.350793 0.075 Uiso 0.586(11) 1 calc R U P A 2
H6'2 H 0.457671 0.171755 0.321992 0.075 Uiso 0.586(11) 1 calc R U P A 2
C7' C 0.6327(14) 0.2028(7) 0.4677(11) 0.055(3) Uani 0.586(11) 1 d D U P A 2
H7'1 H 0.706236 0.238465 0.440304 0.065 Uiso 0.586(11) 1 calc R U P A 2
H7'2 H 0.634962 0.229401 0.542789 0.065 Uiso 0.586(11) 1 calc R U P A 2
C8' C 0.8030(17) 0.0803(14) 0.5829(9) 0.052(4) Uani 0.586(11) 1 d D U P A 2
H8'1 H 0.872825 0.134778 0.590138 0.062 Uiso 0.586(11) 1 calc R U P A 2
H8'2 H 0.854006 0.020193 0.571708 0.062 Uiso 0.586(11) 1 calc R U P A 2
N2' N 0.6740(11) 0.0969(6) 0.4803(8) 0.046(2) Uani 0.586(11) 1 d D U P A 2
H2B H 0.702387 0.076248 0.411621 0.055 Uiso 0.586(11) 1 calc R U P A 2
C9 C 0.7598(7) 0.0715(5) 0.6927(5) 0.0509(15) Uani 1 1 d D . . . .
C10 C 0.8507(8) 0.0968(6) 0.8002(5) 0.073(2) Uani 1 1 d D . . . .
H10 H 0.943278 0.126123 0.807819 0.087 Uiso 1 1 calc R U . . .
C11 C 0.8040(10) 0.0784(7) 0.8960(7) 0.092(3) Uani 1 1 d D . . . .
H11 H 0.864806 0.093313 0.969726 0.111 Uiso 1 1 calc R U . . .
C12 C 0.6643(10) 0.0374(6) 0.8802(6) 0.083(3) Uani 1 1 d D . . . .
H12 H 0.630228 0.024678 0.944061 0.099 Uiso 1 1 calc R U . . .
C13 C 0.5738(10) 0.0147(5) 0.7705(5) 0.068(2) Uani 1 1 d D . . . .
H13 H 0.479188 -0.012204 0.760602 0.081 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8470(2) 0.09939(12) 0.23214(13) 0.0570(5) Uani 1 1 d D . . . .
O1 O 0.9142(9) 0.0888(8) 0.3513(5) 0.104(3) Uani 0.862(12) 1 d D U P B 3
O2 O 0.7071(8) 0.1478(6) 0.2171(7) 0.100(3) Uani 0.862(12) 1 d D U P B 3
O3 O 0.9343(9) 0.1544(6) 0.1792(7) 0.096(3) Uani 0.862(12) 1 d D U P B 3
O4 O 0.8190(12) 0.0054(5) 0.1817(8) 0.122(3) Uani 0.862(12) 1 d D U P B 3
O1' O 0.878(5) 0.038(3) 0.329(3) 0.100(9) Uani 0.138(12) 1 d D U P B 4
O2' O 0.800(6) 0.1926(18) 0.258(4) 0.114(9) Uani 0.138(12) 1 d D U P B 4
O3' O 0.974(3) 0.109(4) 0.193(4) 0.108(9) Uani 0.138(12) 1 d D U P B 4
O4' O 0.730(4) 0.057(4) 0.143(3) 0.106(9) Uani 0.138(12) 1 d D U P B 4
Co1 Co 0.500000 0.000000 0.500000 0.0368(4) Uani 1 2 d S . P A .
N1 N 0.3581(5) 0.1267(4) 0.5109(4) 0.0494(12) Uani 1 1 d D . . . .
N3 N 0.6260(6) 0.0324(4) 0.6755(4) 0.0464(12) Uani 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
C5 N1 1.334(7) . ?
C5 C4' 1.393(9) . ?
C5 C4 1.406(10) . ?
C5 C6' 1.490(14) . ?
C5 C6 1.502(16) . ?
C1 N1 1.347(15) . ?
C1 C2 1.391(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(10) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C6 N2 1.493(17) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.46(3) . ?
C7 N2 1.475(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.490(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N2 Co1 2.167(12) . ?
N2 H2A 0.9800 . ?
C1' N1 1.351(12) . ?
C1' C2' 1.381(9) . ?
C1' H1' 0.9300 . ?
C2' C3' 1.393(10) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.386(10) . ?
C3' H3' 0.9300 . ?
C4' H4' 0.9300 . ?
C6' C7' 1.52(3) . ?
C6' H6'1 0.9700 . ?
C6' H6'2 0.9700 . ?
C7' N2' 1.478(11) . ?
C7' H7'1 0.9700 . ?
C7' H7'2 0.9700 . ?
C8' N2' 1.477(15) . ?
C8' C9 1.496(11) . ?
C8' H8'1 0.9700 . ?
C8' H8'2 0.9700 . ?
N2' Co1 2.151(9) . ?
N2' H2B 0.9800 . ?
C9 N3 1.316(8) . ?
C9 C10 1.375(6) . ?
C10 C11 1.371(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(7) . ?
C12 H12 0.9300 . ?
C13 N3 1.389(9) . ?
C13 H13 0.9300 . ?
Cl1 O3 1.386(6) . ?
Cl1 O1' 1.392(16) . ?
Cl1 O2' 1.397(16) . ?
Cl1 O3' 1.400(16) . ?
Cl1 O4 1.401(6) . ?
Cl1 O1 1.403(6) . ?
Cl1 O4' 1.418(16) . ?
Cl1 O2 1.424(6) . ?
Co1 N3 2.154(5) . ?
Co1 N3 2.154(5) 3_656 ?
Co1 N1 2.191(5) . ?
Co1 N1 2.191(5) 3_656 ?

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 C5 C4' 132.4(10) . . ?
N1 C5 C4 111.8(9) . . ?
N1 C5 C6' 122.9(8) . . ?
C4' C5 C6' 104.5(12) . . ?
N1 C5 C6 109.0(9) . . ?
C4 C5 C6 139.3(12) . . ?
N1 C1 C2 121(2) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 115(2) . . ?
C3 C2 H2 122.4 . . ?
C1 C2 H2 122.4 . . ?
C2 C3 C4 120.2(19) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 123.9(15) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 H4 118.0 . . ?
N2 C6 C5 116.1(15) . . ?
N2 C6 H6A 108.3 . . ?
C5 C6 H6A 108.3 . . ?
N2 C6 H6B 108.3 . . ?
C5 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C8 C7 N2 114.6(16) . . ?
C8 C7 H7A 108.6 . . ?
N2 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
N2 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 C9 107.7(17) . . ?
C7 C8 H8A 110.2 . . ?
C9 C8 H8A 110.2 . . ?
C7 C8 H8B 110.2 . . ?
C9 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C7 N2 C6 110.7(18) . . ?
C7 N2 Co1 113.4(10) . . ?
C6 N2 Co1 104.3(11) . . ?
C7 N2 H2A 109.4 . . ?
C6 N2 H2A 109.4 . . ?
Co1 N2 H2A 109.4 . . ?
N1 C1' C2' 124.3(14) . . ?
N1 C1' H1' 117.9 . . ?
C2' C1' H1' 117.9 . . ?
C1' C2' C3' 118.1(14) . . ?
C1' C2' H2' 120.9 . . ?
C3' C2' H2' 120.9 . . ?
C4' C3' C2' 122.4(15) . . ?
C4' C3' H3' 118.8 . . ?
C2' C3' H3' 118.8 . . ?
C3' C4' C5 110.8(14) . . ?
C3' C4' H4' 124.6 . . ?
C5 C4' H4' 124.6 . . ?
C5 C6' C7' 106.4(13) . . ?
C5 C6' H6'1 110.5 . . ?
C7' C6' H6'1 110.5 . . ?
C5 C6' H6'2 110.5 . . ?
C7' C6' H6'2 110.5 . . ?
H6'1 C6' H6'2 108.6 . . ?
N2' C7' C6' 112.6(11) . . ?
N2' C7' H7'1 109.1 . . ?
C6' C7' H7'1 109.1 . . ?
N2' C7' H7'2 109.1 . . ?
C6' C7' H7'2 109.1 . . ?
H7'1 C7' H7'2 107.8 . . ?
N2' C8' C9 113.2(11) . . ?
N2' C8' H8'1 108.9 . . ?
C9 C8' H8'1 108.9 . . ?
N2' C8' H8'2 108.9 . . ?
C9 C8' H8'2 108.9 . . ?
H8'1 C8' H8'2 107.7 . . ?
C8' N2' C7' 111.1(11) . . ?
C8' N2' Co1 105.9(7) . . ?
C7' N2' Co1 114.7(7) . . ?
C8' N2' H2B 108.3 . . ?
C7' N2' H2B 108.3 . . ?
Co1 N2' H2B 108.3 . . ?
N3 C9 C10 123.3(6) . . ?
N3 C9 C8 126.4(11) . . ?
C10 C9 C8 109.8(12) . . ?
N3 C9 C8' 112.1(7) . . ?
C10 C9 C8' 124.5(8) . . ?
C11 C10 C9 119.5(7) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 118.2(7) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C11 C12 C13 121.0(8) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 N3 119.3(8) . . ?
C12 C13 H13 120.4 . . ?
N3 C13 H13 120.4 . . ?
O1' Cl1 O2' 110.7(12) . . ?
O1' Cl1 O3' 110.1(12) . . ?
O2' Cl1 O3' 110.0(12) . . ?
O3 Cl1 O4 110.3(5) . . ?
O3 Cl1 O1 112.3(5) . . ?
O4 Cl1 O1 109.0(5) . . ?
O1' Cl1 O4' 109.2(12) . . ?
O2' Cl1 O4' 108.2(12) . . ?
O3' Cl1 O4' 108.7(12) . . ?
O3 Cl1 O2 109.4(4) . . ?
O4 Cl1 O2 108.1(5) . . ?
O1 Cl1 O2 107.6(4) . . ?
N2' Co1 N3 76.6(3) . . ?
N2' Co1 N3 103.4(3) 3_656 . ?
N2' Co1 N3 103.4(3) . 3_656 ?
N2' Co1 N3 76.6(3) 3_656 3_656 ?
N3 Co1 N3 180.0 . 3_656 ?
N3 Co1 N2 91.6(4) . . ?
N3 Co1 N2 88.4(4) 3_656 . ?
N3 Co1 N2 88.4(4) . 3_656 ?
N3 Co1 N2 91.6(4) 3_656 3_656 ?
N2 Co1 N2 180.0(4) . 3_656 ?
N2' Co1 N1 91.0(3) . . ?
N2' Co1 N1 89.0(3) 3_656 . ?
N3 Co1 N1 87.19(18) . . ?
N3 Co1 N1 92.81(18) 3_656 . ?
N2 Co1 N1 76.4(4) . . ?
N2 Co1 N1 103.6(4) 3_656 . ?
N3 Co1 N1 92.81(18) . 3_656 ?
N3 Co1 N1 87.19(18) 3_656 3_656 ?
N2 Co1 N1 103.6(4) . 3_656 ?
N2 Co1 N1 76.4(4) 3_656 3_656 ?
N1 Co1 N1 180.0 . 3_656 ?
C5 N1 C1 127.3(13) . . ?
C5 N1 C1' 112.0(8) . . ?
C5 N1 Co1 118.7(4) . . ?
C1 N1 Co1 113.8(13) . . ?
C1' N1 Co1 129.1(8) . . ?
C9 N3 C13 118.7(6) . . ?
C9 N3 Co1 117.6(4) . . ?
C13 N3 Co1 123.7(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
N1 C1 C2 C3 4(5) . . . . ?
C1 C2 C3 C4 -1(4) . . . . ?
C2 C3 C4 C5 -5(4) . . . . ?
N1 C5 C4 C3 6(3) . . . . ?
C6 C5 C4 C3 -174(2) . . . . ?
N1 C5 C6 N2 -33(2) . . . . ?
C4 C5 C6 N2 147(3) . . . . ?
N2 C7 C8 C9 -82.6(18) . . . . ?
C8 C7 N2 C6 163.8(13) . . . . ?
C8 C7 N2 Co1 46.9(16) . . . . ?
C5 C6 N2 C7 -78(2) . . . . ?
C5 C6 N2 Co1 44(2) . . . . ?
N1 C1' C2' C3' 0(4) . . . . ?
C1' C2' C3' C4' -3(3) . . . . ?
C2' C3' C4' C5 3(3) . . . . ?
N1 C5 C4' C3' -2(3) . . . . ?
C6' C5 C4' C3' -176.3(17) . . . . ?
N1 C5 C6' C7' -58.0(15) . . . . ?
C4' C5 C6' C7' 116.7(16) . . . . ?
C5 C6' C7' N2' 85.9(13) . . . . ?
C9 C8' N2' C7' 83.1(13) . . . . ?
C9 C8' N2' Co1 -42.0(13) . . . . ?
C6' C7' N2' C8' -164.7(9) . . . . ?
C6' C7' N2' Co1 -44.6(12) . . . . ?
C7 C8 C9 N3 51.3(19) . . . . ?
C7 C8 C9 C10 -121.6(14) . . . . ?
N2' C8' C9 N3 31.3(15) . . . . ?
N2' C8' C9 C10 -151.5(9) . . . . ?
N3 C9 C10 C11 2.0(11) . . . . ?
C8 C9 C10 C11 175.2(13) . . . . ?
C8' C9 C10 C11 -174.9(11) . . . . ?
C9 C10 C11 C12 -1.7(12) . . . . ?
C10 C11 C12 C13 0.4(13) . . . . ?
C11 C12 C13 N3 0.9(11) . . . . ?
C4 C5 N1 C1 -2(3) . . . . ?
C6 C5 N1 C1 178(3) . . . . ?
C4' C5 N1 C1' 0(2) . . . . ?
C6' C5 N1 C1' 173(2) . . . . ?
C4' C5 N1 Co1 -175.3(16) . . . . ?
C4 C5 N1 Co1 -176.0(16) . . . . ?
C6' C5 N1 Co1 -2.2(13) . . . . ?
C6 C5 N1 Co1 4.0(15) . . . . ?
C2 C1 N1 C5 -3(6) . . . . ?
C2 C1 N1 Co1 171(3) . . . . ?
C2' C1' N1 C5 1(3) . . . . ?
C2' C1' N1 Co1 176.0(16) . . . . ?
C10 C9 N3 C13 -0.7(9) . . . . ?
C8 C9 N3 C13 -172.7(14) . . . . ?
C8' C9 N3 C13 176.6(9) . . . . ?
C10 C9 N3 Co1 179.2(5) . . . . ?
C8 C9 N3 Co1 7.1(15) . . . . ?
C8' C9 N3 Co1 -3.6(10) . . . . ?
C12 C13 N3 C9 -0.7(9) . . . . ?
C12 C13 N3 Co1 179.4(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A Cl1 0.98 2.88 3.798(13) 155.5 .
N2' H2B Cl1 0.98 2.88 3.787(10) 154.6 .
C12 H12 O4' 0.93 2.35 3.06(3) 133.0 1_556
C13 H13 O2 0.93 2.59 3.453(12) 154.5 3_656
C13 H13 O4' 0.93 2.61 3.43(4) 146.6 3_656
N2 H2A Cl1 0.98 2.88 3.798(13) 155.5 .
N2' H2B Cl1 0.98 2.88 3.787(10) 154.6 .
C12 H12 O4' 0.93 2.35 3.06(3) 133.0 1_556
C13 H13 N2 0.93 2.71 3.152(14) 110.4 3_656
C13 H13 O2 0.93 2.59 3.453(12) 154.5 3_656
C13 H13 O4' 0.93 2.61 3.43(4) 146.6 3_656
N2 H2A Cl1 0.98 2.88 3.798(13) 155.5 .
N2' H2B Cl1 0.98 2.88 3.787(10) 154.6 .
C12 H12 O4' 0.93 2.35 3.06(3) 133.0 1_556
C13 H13 O2 0.93 2.59 3.453(12) 154.5 3_656
C13 H13 O4' 0.93 2.61 3.43(4) 146.6 3_656

_refine_diff_density_max         1.045
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_COMPLEX4
_database_code_depnum_ccdc_archive 'CCDC 1501059'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C24 H26 N6 Co1)+3(ClO4) + 0.5(C2 H3 N) + 0.5( H2 O)'
_chemical_formula_sum            'C25 H28.50 Cl3 Co N6.50 O12.50'
_chemical_formula_weight         785.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

_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, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   9.7799(10)
_cell_length_b                   15.9328(17)
_cell_length_c                   43.470(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6773.5(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3838
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      20.79

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             3216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.813
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_process_details   '(SADABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38909
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.082
_diffrn_reflns_theta_max         25.439
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             6034
_reflns_number_gt                3560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEXII (Bruker, 2012)'
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2012)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'

_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)+(0.0726P)²+52.0302P] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6034
_refine_ls_number_parameters     475
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.1084
_refine_ls_wR_factor_ref         0.2735
_refine_ls_wR_factor_gt          0.2445
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.162
_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_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
C1 C 0.2067(11) 0.6228(7) 0.3413(3) 0.070(3) Uani 1 1 d . . . . .
H1 H 0.124907 0.622842 0.352171 0.084 Uiso 1 1 calc R U . . .
C2 C 0.2237(15) 0.6821(8) 0.3184(3) 0.092(4) Uani 1 1 d . . . . .
H2 H 0.156318 0.721481 0.313996 0.111 Uiso 1 1 calc R U . . .
C3 C 0.3422(17) 0.6800(9) 0.3028(3) 0.101(4) Uani 1 1 d . . . . .
H3 H 0.358218 0.720836 0.287959 0.121 Uiso 1 1 calc R U . . .
C4 C 0.4404(13) 0.6203(8) 0.3079(3) 0.085(4) Uani 1 1 d . . . . .
H4 H 0.519493 0.617946 0.296040 0.102 Uiso 1 1 calc R U . . .
C5 C 0.4169(10) 0.5635(7) 0.3315(3) 0.062(3) Uani 1 1 d . . . . .
C6 C 0.5124(9) 0.4946(6) 0.3396(3) 0.064(3) Uani 1 1 d . . . . .
H6A H 0.574837 0.512726 0.355641 0.077 Uiso 1 1 calc R U . . .
H6B H 0.565387 0.478159 0.321765 0.077 Uiso 1 1 calc R U . . .
C7 C 0.3706(10) 0.3708(7) 0.3257(3) 0.067(3) Uani 1 1 d . . . . .
H7A H 0.386645 0.312019 0.330335 0.080 Uiso 1 1 calc R U . . .
H7B H 0.416840 0.383782 0.306556 0.080 Uiso 1 1 calc R U . . .
C8 C 0.2217(10) 0.3853(6) 0.3220(3) 0.063(3) Uani 1 1 d . . . . .
C9 C 0.1492(13) 0.3573(8) 0.2967(3) 0.086(4) Uani 1 1 d . . . . .
H9 H 0.193262 0.328590 0.280887 0.103 Uiso 1 1 calc R U . . .
C10 C 0.0120(16) 0.3724(10) 0.2952(4) 0.104(5) Uani 1 1 d . . . . .
H10 H -0.038185 0.352801 0.278495 0.125 Uiso 1 1 calc R U . . .
C11 C -0.0521(12) 0.4161(9) 0.3181(3) 0.089(4) Uani 1 1 d . . . . .
H11 H -0.145130 0.427649 0.316917 0.107 Uiso 1 1 calc R U . . .
C12 C 0.0239(9) 0.4430(7) 0.3431(3) 0.069(3) Uani 1 1 d . . . . .
H12 H -0.019308 0.471866 0.358931 0.083 Uiso 1 1 calc R U . . .
C13 C 0.1162(8) 0.3633(6) 0.4104(2) 0.058(3) Uani 1 1 d . . . . .
H13A H 0.057610 0.342825 0.394041 0.069 Uiso 1 1 calc R U . . .
H13B H 0.108829 0.325459 0.427794 0.069 Uiso 1 1 calc R U . . .
C14 C 0.0752(8) 0.4487(6) 0.4195(2) 0.055(3) Uani 1 1 d . . . . .
C15 C -0.0169(11) 0.4670(9) 0.4428(3) 0.084(4) Uani 1 1 d . . . . .
H15 H -0.061782 0.424307 0.453305 0.101 Uiso 1 1 calc R U . . .
C16 C -0.0401(13) 0.5498(9) 0.4500(4) 0.097(4) Uani 1 1 d . . . . .
H16 H -0.103842 0.563052 0.465175 0.116 Uiso 1 1 calc R U . . .
C17 C 0.0287(12) 0.6133(9) 0.4354(3) 0.090(4) Uani 1 1 d . . . . .
H17 H 0.016735 0.669201 0.440977 0.108 Uiso 1 1 calc R U . . .
C18 C 0.1174(10) 0.5901(6) 0.4118(3) 0.064(3) Uani 1 1 d . . . . .
H18 H 0.162660 0.632168 0.401021 0.077 Uiso 1 1 calc R U . . .
C19 C 0.3597(10) 0.3654(6) 0.4253(3) 0.065(3) Uani 1 1 d . . . . .
H19A H 0.428460 0.323108 0.420968 0.078 Uiso 1 1 calc R U . . .
H19B H 0.313243 0.349657 0.444147 0.078 Uiso 1 1 calc R U . . .
C20 C 0.4276(9) 0.4486(6) 0.4296(2) 0.055(3) Uani 1 1 d . . . . .
C21 C 0.5073(11) 0.4663(8) 0.4549(3) 0.075(3) Uani 1 1 d . . . . .
H21 H 0.519197 0.426779 0.470454 0.090 Uiso 1 1 calc R U . . .
C22 C 0.5687(11) 0.5436(8) 0.4568(3) 0.078(3) Uani 1 1 d . . . . .
H22 H 0.623070 0.556664 0.473653 0.094 Uiso 1 1 calc R U . . .
C23 C 0.5506(11) 0.6009(8) 0.4342(3) 0.080(4) Uani 1 1 d . . . . .
H23 H 0.592510 0.653170 0.435333 0.096 Uiso 1 1 calc R U . . .
C24 C 0.4689(9) 0.5802(6) 0.4095(3) 0.064(3) Uani 1 1 d . . . . .
H24 H 0.456118 0.619648 0.394013 0.077 Uiso 1 1 calc R U . . .
N2 N 0.4281(7) 0.4231(5) 0.3506(2) 0.055(2) Uani 1 1 d . . . . .
H2A H 0.485240 0.387414 0.363728 0.066 Uiso 1 1 calc R U . . .
N1 N 0.3012(7) 0.5650(5) 0.34867(19) 0.054(2) Uani 1 1 d . . . . .
N3 N 0.1591(7) 0.4280(5) 0.34488(18) 0.0512(19) Uani 1 1 d . . . . .
N4 N 0.1405(7) 0.5099(4) 0.40386(18) 0.0470(19) Uani 1 1 d . . . . .
N5 N 0.2597(7) 0.3681(5) 0.39971(19) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.277098 0.320084 0.386177 0.064 Uiso 1 1 calc R U . . .
N6 N 0.4069(7) 0.5053(4) 0.40708(18) 0.0472(19) Uani 1 1 d . . . . .
Co1 Co 0.28049(10) 0.46971(8) 0.37583(3) 0.0450(4) Uani 1 1 d . . . . .
Cl1 Cl 0.7145(2) 0.32050(16) 0.39568(7) 0.0665(8) Uani 1 1 d . . . . .
O1 O 0.7084(11) 0.4082(6) 0.3921(3) 0.133(4) Uani 1 1 d . . . . .
O2 O 0.8342(8) 0.2869(7) 0.3843(3) 0.138(4) Uani 1 1 d . . . . .
O3 O 0.5992(8) 0.2845(6) 0.3805(3) 0.118(4) Uani 1 1 d . . . . .
O4 O 0.7053(14) 0.3026(9) 0.4272(3) 0.174(6) Uani 1 1 d . . . . .
Cl2 Cl 0.2045(2) 0.16177(16) 0.35557(8) 0.0677(8) Uani 1 1 d . . . . .
O5 O 0.3198(7) 0.2017(5) 0.3690(2) 0.105(3) Uani 1 1 d . . . . .
O6 O 0.2369(13) 0.1481(9) 0.3240(3) 0.168(5) Uani 1 1 d . . . . .
O7 O 0.1821(11) 0.0832(7) 0.3693(3) 0.151(5) Uani 1 1 d . . . . .
O8 O 0.0906(8) 0.2143(6) 0.3573(3) 0.129(4) Uani 1 1 d . . . . .
Cl3 Cl 0.6042(5) 0.4009(3) 0.250000 0.0855(13) Uani 1 2 d DS T P . .
O9 O 0.535(3) 0.4758(10) 0.250000 0.317(19) Uani 1 2 d DS T P . .
O10 O 0.6687(11) 0.3957(9) 0.2226(3) 0.175(6) Uani 1 1 d D . . . .
O11 O 0.5008(14) 0.3403(12) 0.250000 0.188(9) Uani 1 2 d DS T P . .
Cl4 Cl 0.2105(6) 0.250000 0.500000 0.0939(14) Uani 1 2 d DS TU P . .
O12 O 0.3493(13) 0.250000 0.500000 0.263(11) Uani 1 2 d DS TU P A .
O13 O 0.144(2) 0.2156(14) 0.5227(4) 0.193(12) Uani 0.5 1 d D U P A -1
O14 O 0.1783(19) 0.3328(8) 0.4966(5) 0.196(11) Uani 0.5 1 d D U P A -1
O15 O 0.1869(17) 0.2172(12) 0.4716(3) 0.127(8) Uani 0.5 1 d D U P A -1
C25 C 0.752(3) 0.080(2) 0.4911(8) 0.124(10) Uani 0.5 1 d D U P B -2
H25A H 0.844920 0.061606 0.493549 0.186 Uiso 0.5 1 calc R U P B -2
H25B H 0.721912 0.068100 0.470548 0.186 Uiso 0.5 1 calc R U P B -2
H25C H 0.694779 0.050406 0.505494 0.186 Uiso 0.5 1 calc R U P B -2
C26 C 0.743(5) 0.169(2) 0.4968(13) 0.171(14) Uani 0.5 1 d D U P B -2
N7 N 0.726(4) 0.240(2) 0.4917(14) 0.228(18) Uani 0.5 1 d D U P B -2
O16 O 0.014(7) 0.189(3) 0.250000 0.22(2) Uani 0.5 2 d S TU P C 3
O16' O 0.091(7) 0.118(3) 0.250000 0.23(2) Uani 0.5 2 d S TU P D 4


_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
C1 N1 1.343(11) . ?
C1 C2 1.381(17) . ?
C1 H1 0.9300 . ?
C2 C3 1.342(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(15) . ?
C4 H4 0.9300 . ?
C5 N1 1.355(12) . ?
C5 C6 1.483(14) . ?
C6 N2 1.486(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N2 1.478(12) . ?
C7 C8 1.484(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N3 1.350(13) . ?
C8 C9 1.385(15) . ?
C9 C10 1.364(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(15) . ?
C11 H11 0.9300 . ?
C12 N3 1.347(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.471(13) . ?
C13 N5 1.481(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N4 1.348(11) . ?
C14 C15 1.388(14) . ?
C15 C16 1.375(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.371(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(15) . ?
C17 H17 0.9300 . ?
C18 N4 1.343(11) . ?
C18 H18 0.9300 . ?
C19 N5 1.482(12) . ?
C19 C20 1.495(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N6 1.347(12) . ?
C20 C21 1.379(14) . ?
C21 C22 1.372(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.351(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(15) . ?
C23 H23 0.9300 . ?
C24 N6 1.344(11) . ?
C24 H24 0.9300 . ?
N2 Co1 1.958(7) . ?
N2 H2A 0.9800 . ?
N1 Co1 1.934(8) . ?
N3 Co1 1.913(8) . ?
N4 Co1 1.941(7) . ?
N5 Co1 1.934(8) . ?
N5 H5 0.9800 . ?
N6 Co1 1.922(7) . ?
Cl1 O2 1.380(8) . ?
Cl1 O4 1.402(12) . ?
Cl1 O1 1.408(9) . ?
Cl1 O3 1.426(8) . ?
Cl2 O8 1.395(8) . ?
Cl2 O7 1.404(10) . ?
Cl2 O5 1.421(8) . ?
Cl2 O6 1.424(12) . ?
Cl3 O10 1.349(9) 6_556 ?
Cl3 O10 1.349(9) . ?
Cl3 O9 1.373(13) . ?
Cl3 O11 1.398(13) . ?
Cl4 O13 1.303(11) 4_556 ?
Cl4 O13 1.303(11) . ?
Cl4 O12 1.358(11) . ?
Cl4 O15 1.362(10) . ?
Cl4 O14 1.364(11) . ?
C25 C26 1.441(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N7 1.170(5) . ?

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 C1 C2 123.9(12) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 116.7(12) . . ?
C3 C2 H2 121.6 . . ?
C1 C2 H2 121.6 . . ?
C2 C3 C4 122.8(13) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 117.1(12) . . ?
C3 C4 H4 121.5 . . ?
C5 C4 H4 121.5 . . ?
N1 C5 C4 122.2(10) . . ?
N1 C5 C6 114.1(9) . . ?
C4 C5 C6 123.6(10) . . ?
C5 C6 N2 107.1(7) . . ?
C5 C6 H6A 110.3 . . ?
N2 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
N2 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
N2 C7 C8 111.3(8) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C9 121.1(10) . . ?
N3 C8 C7 116.4(9) . . ?
C9 C8 C7 122.5(11) . . ?
C10 C9 C8 118.9(12) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 120.4(12) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 118.9(12) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 121.2(11) . . ?
N3 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 N5 107.1(7) . . ?
C14 C13 H13A 110.3 . . ?
N5 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
N5 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
N4 C14 C15 121.5(10) . . ?
N4 C14 C13 113.9(8) . . ?
C15 C14 C13 124.5(10) . . ?
C16 C15 C14 118.5(12) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C17 C16 C15 121.3(12) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 116.8(12) . . ?
C16 C17 H17 121.6 . . ?
C18 C17 H17 121.6 . . ?
N4 C18 C17 123.1(11) . . ?
N4 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
N5 C19 C20 111.2(8) . . ?
N5 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
N5 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N6 C20 C21 121.9(10) . . ?
N6 C20 C19 116.0(8) . . ?
C21 C20 C19 122.2(10) . . ?
C22 C21 C20 118.5(11) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C23 C22 C21 120.5(11) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 118.7(11) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N6 C24 C23 122.4(11) . . ?
N6 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C7 N2 C6 114.1(8) . . ?
C7 N2 Co1 110.1(5) . . ?
C6 N2 Co1 107.3(6) . . ?
C7 N2 H2A 108.4 . . ?
C6 N2 H2A 108.4 . . ?
Co1 N2 H2A 108.4 . . ?
C1 N1 C5 117.1(9) . . ?
C1 N1 Co1 127.8(7) . . ?
C5 N1 Co1 114.1(7) . . ?
C12 N3 C8 119.5(9) . . ?
C12 N3 Co1 126.1(7) . . ?
C8 N3 Co1 114.3(6) . . ?
C18 N4 C14 118.6(9) . . ?
C18 N4 Co1 126.4(7) . . ?
C14 N4 Co1 114.3(6) . . ?
C13 N5 C19 112.9(8) . . ?
C13 N5 Co1 108.1(6) . . ?
C19 N5 Co1 111.0(6) . . ?
C13 N5 H5 108.2 . . ?
C19 N5 H5 108.2 . . ?
Co1 N5 H5 108.2 . . ?
C24 N6 C20 118.1(8) . . ?
C24 N6 Co1 127.5(7) . . ?
C20 N6 Co1 114.4(6) . . ?
N3 Co1 N6 176.7(3) . . ?
N3 Co1 N5 91.2(3) . . ?
N6 Co1 N5 86.3(3) . . ?
N3 Co1 N1 84.8(3) . . ?
N6 Co1 N1 97.6(3) . . ?
N5 Co1 N1 174.8(4) . . ?
N3 Co1 N4 96.8(3) . . ?
N6 Co1 N4 85.0(3) . . ?
N5 Co1 N4 82.2(3) . . ?
N1 Co1 N4 101.4(3) . . ?
N3 Co1 N2 86.1(3) . . ?
N6 Co1 N2 91.9(3) . . ?
N5 Co1 N2 93.5(3) . . ?
N1 Co1 N2 83.1(3) . . ?
N4 Co1 N2 174.8(3) . . ?
O2 Cl1 O4 109.0(8) . . ?
O2 Cl1 O1 112.4(7) . . ?
O4 Cl1 O1 107.9(8) . . ?
O2 Cl1 O3 110.4(6) . . ?
O4 Cl1 O3 108.6(8) . . ?
O1 Cl1 O3 108.4(6) . . ?
O8 Cl2 O7 112.7(7) . . ?
O8 Cl2 O5 110.0(6) . . ?
O7 Cl2 O5 110.4(7) . . ?
O8 Cl2 O6 108.8(8) . . ?
O7 Cl2 O6 107.9(9) . . ?
O5 Cl2 O6 106.8(7) . . ?
O10 Cl3 O10 123.8(12) 6_556 . ?
O10 Cl3 O9 106.5(7) 6_556 . ?
O10 Cl3 O9 106.5(7) . . ?
O10 Cl3 O11 107.2(6) 6_556 . ?
O10 Cl3 O11 107.2(6) . . ?
O9 Cl3 O11 104.0(10) . . ?
O13 Cl4 O13 119.9(19) 4_556 . ?
O13 Cl4 O12 120.0(10) 4_556 . ?
O13 Cl4 O12 120.0(10) . . ?
O13 Cl4 O15 52.4(10) 4_556 . ?
O13 Cl4 O15 116.1(9) . . ?
O12 Cl4 O15 99.8(7) . . ?
O13 Cl4 O14 52.9(10) 4_556 . ?
O13 Cl4 O14 111.9(9) . . ?
O12 Cl4 O14 103.4(8) . . ?
O15 Cl4 O14 103.5(8) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 C25 159(6) . . ?

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
N1 C1 C2 C3 1(2) . . . . ?
C1 C2 C3 C4 3(2) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C3 C4 C5 N1 1.3(18) . . . . ?
C3 C4 C5 C6 179.2(11) . . . . ?
N1 C5 C6 N2 31.1(12) . . . . ?
C4 C5 C6 N2 -147.0(11) . . . . ?
N2 C7 C8 N3 -13.1(13) . . . . ?
N2 C7 C8 C9 166.8(10) . . . . ?
N3 C8 C9 C10 -0.9(19) . . . . ?
C7 C8 C9 C10 179.3(12) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C11 C12 N3 1(2) . . . . ?
N5 C13 C14 N4 29.1(11) . . . . ?
N5 C13 C14 C15 -147.9(10) . . . . ?
N4 C14 C15 C16 -0.4(18) . . . . ?
C13 C14 C15 C16 176.3(11) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C16 C17 C18 N4 -2.3(18) . . . . ?
N5 C19 C20 N6 -11.4(12) . . . . ?
N5 C19 C20 C21 168.9(9) . . . . ?
N6 C20 C21 C22 -1.2(16) . . . . ?
C19 C20 C21 C22 178.5(10) . . . . ?
C20 C21 C22 C23 0.2(18) . . . . ?
C21 C22 C23 C24 0.4(19) . . . . ?
C22 C23 C24 N6 -0.2(18) . . . . ?
C8 C7 N2 C6 -106.5(9) . . . . ?
C8 C7 N2 Co1 14.2(10) . . . . ?
C5 C6 N2 C7 82.4(10) . . . . ?
C5 C6 N2 Co1 -39.9(10) . . . . ?
C2 C1 N1 C5 -3.0(16) . . . . ?
C2 C1 N1 Co1 -170.5(10) . . . . ?
C4 C5 N1 C1 2.0(16) . . . . ?
C6 C5 N1 C1 -176.1(9) . . . . ?
C4 C5 N1 Co1 171.2(9) . . . . ?
C6 C5 N1 Co1 -6.9(11) . . . . ?
C11 C12 N3 C8 -0.6(16) . . . . ?
C11 C12 N3 Co1 173.8(9) . . . . ?
C9 C8 N3 C12 0.5(16) . . . . ?
C7 C8 N3 C12 -179.6(9) . . . . ?
C9 C8 N3 Co1 -174.6(9) . . . . ?
C7 C8 N3 Co1 5.3(12) . . . . ?
C17 C18 N4 C14 -0.1(15) . . . . ?
C17 C18 N4 Co1 -170.2(9) . . . . ?
C15 C14 N4 C18 1.5(14) . . . . ?
C13 C14 N4 C18 -175.6(8) . . . . ?
C15 C14 N4 Co1 172.8(8) . . . . ?
C13 C14 N4 Co1 -4.3(10) . . . . ?
C14 C13 N5 C19 82.9(10) . . . . ?
C14 C13 N5 Co1 -40.2(9) . . . . ?
C20 C19 N5 C13 -109.5(9) . . . . ?
C20 C19 N5 Co1 12.0(10) . . . . ?
C23 C24 N6 C20 -0.7(14) . . . . ?
C23 C24 N6 Co1 175.3(8) . . . . ?
C21 C20 N6 C24 1.4(14) . . . . ?
C19 C20 N6 C24 -178.3(8) . . . . ?
C21 C20 N6 Co1 -175.1(8) . . . . ?
C19 C20 N6 Co1 5.2(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O8 0.93 2.57 3.327(14) 138.6 8_565
C6 H6A O1 0.97 2.64 3.282(15) 123.6 .
C6 H6B O10 0.97 2.54 3.485(18) 163.6 6_556
C7 H7A O5 0.97 2.52 3.324(15) 140.3 .
C11 H11 O10 0.93 2.56 3.272(14) 134.1 6_456
C12 H12 N4 0.93 2.57 3.069(13) 113.8 .
C12 H12 O7 0.93 2.43 3.217(16) 142.9 8_565
C13 H13A O2 0.97 2.40 3.222(13) 142.5 1_455
C13 H13A O8 0.97 2.62 3.321(15) 129.7 .
C13 H13B O13 0.97 2.28 3.180(17) 154.8 4_556
C17 H17 O15 0.93 2.51 3.107(17) 121.9 8_565
C18 H18 O2 0.93 2.57 3.389(16) 147.1 8_665
C19 H19A O3 0.97 2.50 3.307(15) 140.3 .
C19 H19B O13 0.97 2.43 3.35(2) 158.6 4_556
C19 H19B O14 0.97 2.65 3.61(2) 170.8 .
C24 H24 N1 0.93 2.63 3.122(13) 113.4 .
N2 H2A Cl1 0.98 2.84 3.789(8) 162.0 .
N2 H2A O1 0.98 2.53 3.290(13) 134.4 .
N2 H2A O3 0.98 2.11 3.061(12) 162.2 .
N5 H5 Cl2 0.98 2.94 3.845(8) 154.1 .
N5 H5 O5 0.98 2.07 3.025(12) 164.2 .
C1 H1 O8 0.93 2.57 3.327(14) 138.6 8_565
C6 H6A O1 0.97 2.64 3.282(15) 123.6 .
C6 H6B O10 0.97 2.54 3.485(18) 163.6 6_556
C7 H7A O5 0.97 2.52 3.324(15) 140.3 .
C11 H11 O10 0.93 2.56 3.272(14) 134.1 6_456
C12 H12 N4 0.93 2.57 3.069(13) 113.8 .
C12 H12 O7 0.93 2.43 3.217(16) 142.9 8_565
C13 H13A O2 0.97 2.40 3.222(13) 142.5 1_455
C13 H13A O8 0.97 2.62 3.321(15) 129.7 .
C13 H13B O13 0.97 2.28 3.180(17) 154.8 4_556
C17 H17 O15 0.93 2.51 3.107(17) 121.9 8_565
C18 H18 O2 0.93 2.57 3.389(16) 147.1 8_665
C19 H19A O3 0.97 2.50 3.307(15) 140.3 .
C19 H19B O13 0.97 2.43 3.35(2) 158.6 4_556
C19 H19B O14 0.97 2.65 3.61(2) 170.8 .
C24 H24 N1 0.93 2.63 3.122(13) 113.4 .
N2 H2A Cl1 0.98 2.84 3.789(8) 162.0 .
N2 H2A O1 0.98 2.53 3.290(13) 134.4 .
N2 H2A O3 0.98 2.11 3.061(12) 162.2 .
N5 H5 Cl2 0.98 2.94 3.845(8) 154.1 .
N5 H5 O5 0.98 2.07 3.025(12) 164.2 .

_refine_diff_density_max         0.782
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_COMPLEX2
_database_code_depnum_ccdc_archive 'CCDC 1501055'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 Cl2 Co N6 O8'
_chemical_formula_weight         680.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6679(3)
_cell_length_b                   17.9049(5)
_cell_length_c                   13.4203(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.127(2)
_cell_angle_gamma                90
_cell_volume                     3039.43(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4836
_cell_measurement_theta_min      1.97
_cell_measurement_theta_max      24.10

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             1396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19129
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.971
_diffrn_reflns_theta_max         24.119
_diffrn_reflns_theta_full        24.119
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4836
_reflns_number_gt                3313
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEXII (Bruker, 2012)'
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2012)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'

_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)+(0.0749P)²+3.4070P] 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_number_reflns         4836
_refine_ls_number_parameters     443
_refine_ls_number_restraints     158
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1600
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.023
_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_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
C1 C 0.1878(4) 0.2027(3) 0.2682(4) 0.0572(13) Uani 1 1 d . . . . .
H1 H 0.224909 0.246932 0.280254 0.069 Uiso 1 1 calc R U . . .
C2 C 0.1446(4) 0.1675(3) 0.3474(4) 0.0670(15) Uani 1 1 d . . . . .
H2 H 0.153611 0.186893 0.411582 0.080 Uiso 1 1 calc R U . . .
C3 C 0.0883(4) 0.1034(3) 0.3300(4) 0.0677(15) Uani 1 1 d . . . . .
H3 H 0.058299 0.078480 0.382271 0.081 Uiso 1 1 calc R U . . .
C4 C 0.0763(4) 0.0761(3) 0.2349(4) 0.0602(14) Uani 1 1 d . . . . .
H4 H 0.037568 0.032805 0.221571 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1224(3) 0.1139(3) 0.1593(4) 0.0474(11) Uani 1 1 d . . . . .
C6 C 0.1195(4) 0.0876(3) 0.0567(4) 0.0522(12) Uani 1 1 d . . . . .
H6 H 0.080069 0.045504 0.038055 0.063 Uiso 1 1 calc R U . . .
C7 C 0.1739(4) 0.0929(3) -0.1086(4) 0.0625(14) Uani 1 1 d . . . . .
H7A H 0.122468 0.118833 -0.152255 0.075 Uiso 1 1 calc R U . . .
H7B H 0.156335 0.040150 -0.109455 0.075 Uiso 1 1 calc R U . . .
C8 C 0.2836(5) 0.1041(3) -0.1451(4) 0.0666(15) Uani 1 1 d . . . . .
H8B H 0.335015 0.088561 -0.092997 0.080 Uiso 1 1 calc R U . . .
8A H 0.292070 0.072028 -0.202386 0.080 Uiso 1 1 calc R U . . .
C9 C 0.3074(4) 0.1830(3) -0.1740(4) 0.0535(12) Uani 1 1 d . . . . .
C10 C 0.3352(5) 0.1998(4) -0.2693(4) 0.0733(17) Uani 1 1 d . . . . .
H10 H 0.342425 0.161725 -0.315665 0.088 Uiso 1 1 calc R U . . .
C11 C 0.3523(5) 0.2725(4) -0.2957(4) 0.0776(18) Uani 1 1 d . . . . .
H11 H 0.372960 0.283812 -0.359366 0.093 Uiso 1 1 calc R U . . .
C12 C 0.3391(4) 0.3279(3) -0.2287(4) 0.0635(14) Uani 1 1 d . . . . .
H12 H 0.348020 0.377655 -0.245960 0.076 Uiso 1 1 calc R U . . .
C13 C 0.3122(4) 0.3084(3) -0.1349(4) 0.0540(12) Uani 1 1 d . . . . .
H13 H 0.303830 0.346364 -0.088753 0.065 Uiso 1 1 calc R U . . .
C14 C 0.0303(5) 0.2846(3) -0.0155(5) 0.0779(18) Uani 1 1 d . . . . .
H14 H 0.016606 0.239969 -0.049164 0.093 Uiso 1 1 calc R U . . .
C15 C -0.0494(6) 0.3374(5) -0.0129(7) 0.115(3) Uani 1 1 d . . . . .
H15 H -0.115727 0.328640 -0.043913 0.138 Uiso 1 1 calc R U . . .
C16 C -0.0277(8) 0.4021(5) 0.0363(9) 0.136(5) Uani 1 1 d . . . . .
H16 H -0.080322 0.438087 0.040204 0.163 Uiso 1 1 calc R U . . .
C17 C 0.0682(9) 0.4151(4) 0.0793(7) 0.126(4) Uani 1 1 d . . . . .
H17 H 0.082980 0.460396 0.111125 0.151 Uiso 1 1 calc R U . . .
C18 C 0.1454(6) 0.3606(3) 0.0760(5) 0.0797(19) Uani 1 1 d . . . . .
C19 C 0.2551(7) 0.3694(4) 0.1188(4) 0.084(2) Uani 1 1 d . . . . .
H19 H 0.276956 0.413370 0.150386 0.100 Uiso 1 1 calc R U . . .
C20 C 0.4274(6) 0.3231(4) 0.1469(5) 0.092(2) Uani 1 1 d . . . . .
H20A H 0.434464 0.309663 0.216980 0.110 Uiso 1 1 calc R U . . .
H20B H 0.448079 0.374953 0.140528 0.110 Uiso 1 1 calc R U . . .
C21 C 0.4981(5) 0.2746(4) 0.0885(6) 0.102(2) Uani 1 1 d D . . . .
H21A H 0.477953 0.278801 0.017988 0.123 Uiso 1 1 calc R U . A 1
H21B H 0.570551 0.291658 0.098678 0.123 Uiso 1 1 calc R U . A 1
C22 C 0.4913(14) 0.1946(6) 0.1196(15) 0.088(4) Uani 0.64(2) 1 d D U P B 1
C23 C 0.5696(12) 0.1557(9) 0.1746(13) 0.113(4) Uani 0.64(2) 1 d D U P B 1
H23 H 0.631443 0.180729 0.194801 0.135 Uiso 0.64(2) 1 calc R U P B 1
C24 C 0.5598(12) 0.0820(9) 0.2002(14) 0.120(4) Uani 0.64(2) 1 d D U P B 1
H24 H 0.613607 0.057317 0.236899 0.143 Uiso 0.64(2) 1 calc R U P B 1
C25 C 0.4686(13) 0.0459(12) 0.1701(11) 0.098(4) Uani 0.64(2) 1 d D U P B 1
H25 H 0.457615 -0.003982 0.185710 0.118 Uiso 0.64(2) 1 calc R U P B 1
C26 C 0.393(2) 0.0868(11) 0.1153(16) 0.070(3) Uani 0.64(2) 1 d D U P B 1
H26 H 0.331376 0.061969 0.094138 0.084 Uiso 0.64(2) 1 calc R U P B 1
N6 N 0.4007(10) 0.1592(11) 0.0898(18) 0.054(4) Uani 0.64(2) 1 d D U P B 1
C22' C 0.484(3) 0.1932(10) 0.107(3) 0.090(6) Uani 0.36(2) 1 d D U P B 2
C23' C 0.582(2) 0.1599(15) 0.1246(19) 0.104(5) Uani 0.36(2) 1 d D U P B 2
H23' H 0.644098 0.187311 0.125060 0.125 Uiso 0.36(2) 1 calc R U P B 2
C24' C 0.582(2) 0.0845(15) 0.142(2) 0.110(5) Uani 0.36(2) 1 d D U P B 2
H24' H 0.645236 0.059164 0.154130 0.132 Uiso 0.36(2) 1 calc R U P B 2
C25' C 0.488(2) 0.047(2) 0.140(2) 0.095(5) Uani 0.36(2) 1 d D U P B 2
H25' H 0.488596 -0.004265 0.151952 0.115 Uiso 0.36(2) 1 calc R U P B 2
C26' C 0.393(4) 0.083(2) 0.122(3) 0.075(6) Uani 0.36(2) 1 d D U P B 2
H26' H 0.330546 0.055682 0.120461 0.090 Uiso 0.36(2) 1 calc R U P B 2
N6' N 0.3910(19) 0.1562(19) 0.105(4) 0.054(7) Uani 0.36(2) 1 d D U P B 2
N1 N 0.1791(3) 0.1768(2) 0.1754(3) 0.0470(9) Uani 1 1 d . . . . .
N2 N 0.1705(3) 0.1220(2) -0.0070(3) 0.0485(10) Uani 1 1 d . . . . .
N3 N 0.2971(3) 0.2380(2) -0.1054(3) 0.0504(10) Uani 1 1 d . . . . .
N4 N 0.1245(4) 0.2954(2) 0.0278(3) 0.0608(11) Uani 1 1 d . . . . .
N5 N 0.3194(4) 0.3140(3) 0.1107(3) 0.0629(12) Uani 1 1 d . . . . .
O1 O 0.1967(4) 0.0940(3) 0.5593(4) 0.1183(18) Uani 1 1 d . . . . .
O2 O 0.1298(4) -0.0256(2) 0.5201(3) 0.1029(15) Uani 1 1 d . . . . .
O3 O 0.2776(3) -0.0096(3) 0.6289(4) 0.1099(16) Uani 1 1 d . . . . .
O4 O 0.1139(4) 0.0251(3) 0.6741(4) 0.130(2) Uani 1 1 d . . . . .
O5 O 0.4050(8) 0.3905(6) 0.3838(8) 0.252(5) Uani 1 1 d . . . . .
O6 O 0.2473(6) 0.4222(5) 0.3714(8) 0.234(5) Uani 1 1 d . . . . .
O7 O 0.3331(10) 0.4155(4) 0.5201(5) 0.258(6) Uani 1 1 d . . . . .
O8 O 0.2806(7) 0.3116(3) 0.4454(5) 0.181(3) Uani 1 1 d . . . . .
Cl1 Cl 0.18106(10) 0.02104(7) 0.59328(10) 0.0582(4) Uani 1 1 d . . . . .
Cl2 Cl 0.31145(15) 0.38387(8) 0.43214(12) 0.0809(5) Uani 1 1 d . . . . .
Co1 Co 0.25375(5) 0.21677(3) 0.04471(4) 0.0444(2) Uani 1 1 d 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
C1 N1 1.329(6) . ?
C1 C2 1.375(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.348(6) . ?
C5 C6 1.454(7) . ?
C6 N2 1.260(6) . ?
C6 H6 0.9300 . ?
C7 N2 1.462(6) . ?
C7 C8 1.513(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.500(7) . ?
C8 H8B 0.9700 . ?
C8 8A 0.9700 . ?
C9 N3 1.359(6) . ?
C9 C10 1.378(7) . ?
C10 C11 1.369(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.355(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(7) . ?
C12 H12 0.9300 . ?
C13 N3 1.338(6) . ?
C13 H13 0.9300 . ?
C14 N4 1.313(7) . ?
C14 C15 1.384(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.355(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.337(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(10) . ?
C17 H17 0.9300 . ?
C18 N4 1.354(7) . ?
C18 C19 1.482(10) . ?
C19 N5 1.291(8) . ?
C19 H19 0.9300 . ?
C20 N5 1.436(7) . ?
C20 C21 1.500(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22' 1.489(17) . ?
C21 C22 1.494(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N6 1.353(11) . ?
C22 C23 1.391(13) . ?
C23 C24 1.371(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(11) . ?
C25 H25 0.9300 . ?
C26 N6 1.345(11) . ?
C26 H26 0.9300 . ?
N6 Co1 2.184(9) . ?
C22' N6' 1.350(16) . ?
C22' C23' 1.384(18) . ?
C23' C24' 1.369(15) . ?
C23' H23' 0.9300 . ?
C24' C25' 1.363(14) . ?
C24' H24' 0.9300 . ?
C25' C26' 1.373(15) . ?
C25' H25' 0.9300 . ?
C26' N6' 1.334(16) . ?
C26' H26' 0.9300 . ?
N6' Co1 2.168(14) . ?
N1 Co1 2.159(4) . ?
N2 Co1 2.096(4) . ?
N3 Co1 2.151(4) . ?
N4 Co1 2.162(4) . ?
N5 Co1 2.103(4) . ?
O1 Cl1 1.402(4) . ?
O2 Cl1 1.420(4) . ?
O3 Cl1 1.401(4) . ?
O4 Cl1 1.416(5) . ?
O5 Cl2 1.388(8) . ?
O6 Cl2 1.313(7) . ?
O7 Cl2 1.325(6) . ?
O8 Cl2 1.366(5) . ?

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 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.4(5) . . ?
N1 C5 C6 114.1(4) . . ?
C4 C5 C6 123.4(5) . . ?
N2 C6 C5 119.8(4) . . ?
N2 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N2 C7 C8 109.2(4) . . ?
N2 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 C7 114.2(4) . . ?
C9 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C9 C8 8A 108.7 . . ?
C7 C8 8A 108.7 . . ?
H8B C8 8A 107.6 . . ?
N3 C9 C10 120.7(5) . . ?
N3 C9 C8 118.6(4) . . ?
C10 C9 C8 120.7(5) . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 118.0(5) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
N3 C13 C12 124.0(5) . . ?
N3 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
N4 C14 C15 122.4(7) . . ?
N4 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 117.8(8) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C17 C16 C15 121.0(8) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.4(9) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
N4 C18 C17 120.2(8) . . ?
N4 C18 C19 115.6(6) . . ?
C17 C18 C19 124.2(8) . . ?
N5 C19 C18 117.9(6) . . ?
N5 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
N5 C20 C21 110.0(5) . . ?
N5 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
N5 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C22' C21 C20 113.7(15) . . ?
C22 C21 C20 111.3(9) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N6 C22 C23 119.4(12) . . ?
N6 C22 C21 115.3(16) . . ?
C23 C22 C21 125.3(13) . . ?
C24 C23 C22 123.0(12) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C25 C24 C23 117.9(14) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C24 C25 C26 117(2) . . ?
C24 C25 H25 121.4 . . ?
C26 C25 H25 121.4 . . ?
N6 C26 C25 126(2) . . ?
N6 C26 H26 117.0 . . ?
C25 C26 H26 117.0 . . ?
C26 N6 C22 116.6(15) . . ?
C26 N6 Co1 117.0(11) . . ?
C22 N6 Co1 123.9(14) . . ?
N6' C22' C23' 124.3(19) . . ?
N6' C22' C21 126(3) . . ?
C23' C22' C21 110(2) . . ?
C24' C23' C22' 117(2) . . ?
C24' C23' H23' 121.7 . . ?
C22' C23' H23' 121.7 . . ?
C25' C24' C23' 119(3) . . ?
C25' C24' H24' 120.3 . . ?
C23' C24' H24' 120.3 . . ?
C24' C25' C26' 122(4) . . ?
C24' C25' H25' 119.2 . . ?
C26' C25' H25' 119.2 . . ?
N6' C26' C25' 120(4) . . ?
N6' C26' H26' 119.9 . . ?
C25' C26' H26' 119.9 . . ?
C26' N6' C22' 118(3) . . ?
C26' N6' Co1 124(2) . . ?
C22' N6' Co1 116(2) . . ?
C1 N1 C5 117.3(4) . . ?
C1 N1 Co1 128.9(3) . . ?
C5 N1 Co1 113.6(3) . . ?
C6 N2 C7 120.0(4) . . ?
C6 N2 Co1 116.0(3) . . ?
C7 N2 Co1 123.9(3) . . ?
C13 N3 C9 117.5(4) . . ?
C13 N3 Co1 119.4(3) . . ?
C9 N3 Co1 123.1(3) . . ?
C14 N4 C18 119.2(6) . . ?
C14 N4 Co1 128.0(4) . . ?
C18 N4 Co1 112.6(4) . . ?
C19 N5 C20 118.5(6) . . ?
C19 N5 Co1 115.7(4) . . ?
C20 N5 Co1 125.7(4) . . ?
O3 Cl1 O1 109.9(3) . . ?
O3 Cl1 O4 108.0(4) . . ?
O1 Cl1 O4 107.6(4) . . ?
O3 Cl1 O2 111.3(3) . . ?
O1 Cl1 O2 113.0(3) . . ?
O4 Cl1 O2 106.8(3) . . ?
O6 Cl2 O7 114.9(7) . . ?
O6 Cl2 O8 113.8(5) . . ?
O7 Cl2 O8 109.6(4) . . ?
O6 Cl2 O5 100.4(6) . . ?
O7 Cl2 O5 103.9(7) . . ?
O8 Cl2 O5 113.5(6) . . ?
N2 Co1 N5 171.68(17) . . ?
N2 Co1 N3 88.97(15) . . ?
N5 Co1 N3 97.65(15) . . ?
N2 Co1 N1 76.47(15) . . ?
N5 Co1 N1 96.48(15) . . ?
N3 Co1 N1 164.75(14) . . ?
N2 Co1 N4 97.34(17) . . ?
N5 Co1 N4 77.6(2) . . ?
N3 Co1 N4 91.00(15) . . ?
N1 Co1 N4 86.42(15) . . ?
N2 Co1 N6' 95.6(10) . . ?
N5 Co1 N6' 88.1(11) . . ?
N3 Co1 N6' 101.4(13) . . ?
N1 Co1 N6' 84.8(12) . . ?
N4 Co1 N6' 162.2(13) . . ?
N2 Co1 N6 96.6(5) . . ?
N5 Co1 N6 87.9(6) . . ?
N3 Co1 N6 94.9(7) . . ?
N1 Co1 N6 91.3(7) . . ?
N4 Co1 N6 164.9(6) . . ?

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
N1 C1 C2 C3 -1.3(8) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C3 C4 C5 N1 0.0(8) . . . . ?
C3 C4 C5 C6 176.5(5) . . . . ?
N1 C5 C6 N2 2.3(6) . . . . ?
C4 C5 C6 N2 -174.4(5) . . . . ?
N2 C7 C8 C9 -75.7(6) . . . . ?
C7 C8 C9 N3 56.4(6) . . . . ?
C7 C8 C9 C10 -121.2(5) . . . . ?
N3 C9 C10 C11 -0.3(9) . . . . ?
C8 C9 C10 C11 177.3(5) . . . . ?
C9 C10 C11 C12 -1.7(9) . . . . ?
C10 C11 C12 C13 2.2(9) . . . . ?
C11 C12 C13 N3 -0.7(8) . . . . ?
N4 C14 C15 C16 0.2(10) . . . . ?
C14 C15 C16 C17 1.2(13) . . . . ?
C15 C16 C17 C18 -2.0(13) . . . . ?
C16 C17 C18 N4 1.4(10) . . . . ?
C16 C17 C18 C19 178.4(7) . . . . ?
N4 C18 C19 N5 -2.9(8) . . . . ?
C17 C18 C19 N5 179.9(6) . . . . ?
N5 C20 C21 C22' -68.5(15) . . . . ?
N5 C20 C21 C22 -76.3(10) . . . . ?
C20 C21 C22 N6 72.7(10) . . . . ?
C20 C21 C22 C23 -107.8(13) . . . . ?
N6 C22 C23 C24 0.2(3) . . . . ?
C21 C22 C23 C24 -179.2(15) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C24 C25 C26 N6 -0.8(9) . . . . ?
C25 C26 N6 C22 0.9(9) . . . . ?
C25 C26 N6 Co1 -161.6(16) . . . . ?
C23 C22 N6 C26 -0.6(6) . . . . ?
C21 C22 N6 C26 178.9(14) . . . . ?
C23 C22 N6 Co1 160.6(17) . . . . ?
C21 C22 N6 Co1 -19.9(13) . . . . ?
C20 C21 C22' N6' 48.4(17) . . . . ?
C20 C21 C22' C23' -132.1(17) . . . . ?
N6' C22' C23' C24' 0.1(3) . . . . ?
C21 C22' C23' C24' -179(2) . . . . ?
C22' C23' C24' C25' 0.0(3) . . . . ?
C23' C24' C25' C26' 0.2(7) . . . . ?
C24' C25' C26' N6' -0.5(9) . . . . ?
C25' C26' N6' C22' 0.6(9) . . . . ?
C25' C26' N6' Co1 166(3) . . . . ?
C23' C22' N6' C26' -0.4(7) . . . . ?
C21 C22' N6' C26' 179(3) . . . . ?
C23' C22' N6' Co1 -167(3) . . . . ?
C21 C22' N6' Co1 12(2) . . . . ?
C2 C1 N1 C5 1.8(8) . . . . ?
C2 C1 N1 Co1 -172.9(4) . . . . ?
C4 C5 N1 C1 -1.2(7) . . . . ?
C6 C5 N1 C1 -178.0(4) . . . . ?
C4 C5 N1 Co1 174.4(4) . . . . ?
C6 C5 N1 Co1 -2.5(5) . . . . ?
C5 C6 N2 C7 175.7(4) . . . . ?
C5 C6 N2 Co1 -0.9(6) . . . . ?
C8 C7 N2 C6 -140.9(5) . . . . ?
C8 C7 N2 Co1 35.5(6) . . . . ?
C12 C13 N3 C9 -1.3(7) . . . . ?
C12 C13 N3 Co1 -179.5(4) . . . . ?
C10 C9 N3 C13 1.7(7) . . . . ?
C8 C9 N3 C13 -175.9(5) . . . . ?
C10 C9 N3 Co1 179.9(4) . . . . ?
C8 C9 N3 Co1 2.3(6) . . . . ?
C15 C14 N4 C18 -0.8(9) . . . . ?
C15 C14 N4 Co1 173.5(4) . . . . ?
C17 C18 N4 C14 0.0(8) . . . . ?
C19 C18 N4 C14 -177.3(5) . . . . ?
C17 C18 N4 Co1 -175.1(5) . . . . ?
C19 C18 N4 Co1 7.6(6) . . . . ?
C18 C19 N5 C20 176.7(5) . . . . ?
C18 C19 N5 Co1 -3.6(7) . . . . ?
C21 C20 N5 C19 -151.1(6) . . . . ?
C21 C20 N5 Co1 29.2(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O8 0.93 2.57 3.245(8) 130.3 .
C2 H2 O1 0.93 2.62 3.170(7) 118.2 .
C4 H4 O4 0.93 2.65 3.301(7) 127.9 3_556
C7 H7B O7 0.97 2.53 3.393(9) 147.8 2_545
C13 H13 O2 0.93 2.59 3.409(7) 146.8 2
C26 H26 N2 0.93 2.62 3.25(2) 125.4 .
C26' H26' O6 0.93 2.59 3.39(5) 143.7 2_545

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.064

