# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_akara12

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H37 Co Cu2 N10 O7'
_chemical_formula_weight         691.59

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   9.2863(4)
_cell_length_b                   20.6105(10)
_cell_length_c                   16.7211(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.179(3)
_cell_angle_gamma                90.00
_cell_volume                     2872.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      27.32

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  0.4977
_exptl_absorpt_process_details   0.6313

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       rotation
_diffrn_detector_area_resol_mean 6.67
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14715
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5606
_reflns_number_gt                4667
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0449P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5606
_refine_ls_number_parameters     373
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6218(4) 0.60387(15) 0.8019(2) 0.0518(8) Uani 1 1 d . . .
H1A H 0.7320 0.5892 0.8339 0.062 Uiso 1 1 calc R . .
H1B H 0.5925 0.6261 0.8437 0.062 Uiso 1 1 calc R . .
C2 C 0.6084(4) 0.64932(13) 0.7301(2) 0.0480(7) Uani 1 1 d . . .
H2A H 0.6901 0.6826 0.7551 0.058 Uiso 1 1 calc R . .
H2B H 0.5044 0.6704 0.7064 0.058 Uiso 1 1 calc R . .
C3 C 0.8005(3) 0.59962(13) 0.6844(2) 0.0456(7) Uani 1 1 d . . .
H3A H 0.8511 0.6342 0.6666 0.055 Uiso 1 1 calc R . .
H3B H 0.8560 0.5954 0.7487 0.055 Uiso 1 1 calc R . .
C4 C 0.8120(3) 0.53756(12) 0.6418(2) 0.0380(6) Uani 1 1 d . . .
H4A H 0.7748 0.5441 0.5783 0.046 Uiso 1 1 calc R . .
H4B H 0.9229 0.5234 0.6669 0.046 Uiso 1 1 calc R . .
C5 C 0.3788(4) 0.65040(13) 0.5303(2) 0.0488(7) Uani 1 1 d . . .
H5A H 0.3363 0.6750 0.5645 0.059 Uiso 1 1 calc R . .
H5B H 0.3357 0.6685 0.4707 0.059 Uiso 1 1 calc R . .
C6 C 0.5589(4) 0.65454(13) 0.5737(2) 0.0479(7) Uani 1 1 d . . .
H6A H 0.5993 0.6386 0.5329 0.057 Uiso 1 1 calc R . .
H6B H 0.5917 0.6995 0.5874 0.057 Uiso 1 1 calc R . .
C7 C 0.7755(4) 0.41316(14) 0.8983(2) 0.0448(7) Uani 1 1 d . . .
H7A H 0.7024 0.4066 0.9249 0.054 Uiso 1 1 calc R . .
H7B H 0.8446 0.4497 0.9276 0.054 Uiso 1 1 calc R . .
C8 C 0.8749(4) 0.35265(14) 0.9087(2) 0.0455(7) Uani 1 1 d . . .
H8A H 0.9547 0.3487 0.9702 0.055 Uiso 1 1 calc R . .
H8B H 0.8060 0.3147 0.8940 0.055 Uiso 1 1 calc R . .
C9 C 0.9590(4) 0.28951(13) 0.8125(2) 0.0467(7) Uani 1 1 d . . .
H9A H 1.0235 0.2914 0.7801 0.056 Uiso 1 1 calc R . .
H9B H 1.0102 0.2593 0.8616 0.056 Uiso 1 1 calc R . .
C10 C 0.7961(5) 0.26438(14) 0.7518(3) 0.0579(9) Uani 1 1 d . . .
H10A H 0.8060 0.2257 0.7216 0.069 Uiso 1 1 calc R . .
H10B H 0.7387 0.2530 0.7862 0.069 Uiso 1 1 calc R . .
C11 C 1.1259(3) 0.37744(14) 0.8991(2) 0.0466(7) Uani 1 1 d . . .
H11A H 1.1770 0.3755 0.8596 0.056 Uiso 1 1 calc R . .
H11B H 1.1824 0.3478 0.9481 0.056 Uiso 1 1 calc R . .
C12 C 1.1418(4) 0.44501(16) 0.9355(2) 0.0570(9) Uani 1 1 d . . .
H12A H 1.1132 0.4455 0.9847 0.068 Uiso 1 1 calc R . .
H12B H 1.2521 0.4595 0.9575 0.068 Uiso 1 1 calc R . .
C13 C 1.0574(3) 0.38271(11) 0.66120(18) 0.0312(5) Uani 1 1 d . . .
C14 C 0.0424(3) 0.35045(12) 0.5012(2) 0.0353(6) Uani 1 1 d . . .
C15 C 0.3174(3) 0.28209(12) 0.58824(19) 0.0333(5) Uani 1 1 d . . .
C16 C 0.3387(3) 0.32448(11) 0.7430(2) 0.0341(6) Uani 1 1 d . . .
C17 C 0.0754(3) 0.26051(12) 0.62417(19) 0.0339(6) Uani 1 1 d . . .
C18 C 0.3066(3) 0.40964(11) 0.61672(17) 0.0303(5) Uani 1 1 d . . .
N1 N 0.6273(3) 0.61579(9) 0.65635(16) 0.0344(5) Uani 1 1 d . . .
N2 N 0.3319(3) 0.58129(10) 0.52609(18) 0.0416(6) Uani 1 1 d . . .
H2C H 0.3168 0.5642 0.4734 0.050 Uiso 1 1 calc R . .
H2D H 0.2391 0.5781 0.5306 0.050 Uiso 1 1 calc R . .
N3 N 0.3825(3) 0.45246(10) 0.61363(16) 0.0360(5) Uani 1 1 d . . .
N4 N 0.6847(3) 0.42580(10) 0.80208(17) 0.0371(5) Uani 1 1 d . . .
H4C H 0.6393 0.4654 0.7933 0.044 Uiso 1 1 calc R . .
H4D H 0.6062 0.3962 0.7773 0.044 Uiso 1 1 calc R . .
N5 N 0.9561(3) 0.35540(10) 0.84953(16) 0.0360(5) Uani 1 1 d . . .
N6 N 0.9752(3) 0.40461(10) 0.68885(16) 0.0344(5) Uani 1 1 d . . .
N7 N -0.0466(3) 0.36086(14) 0.42837(19) 0.0537(7) Uani 1 1 d . . .
N8 N 0.3982(3) 0.24818(11) 0.57119(19) 0.0467(6) Uani 1 1 d . . .
N9 N 0.4305(3) 0.31864(13) 0.81602(19) 0.0502(6) Uani 1 1 d . . .
N10 N 0.0096(3) 0.21431(12) 0.6262(2) 0.0503(6) Uani 1 1 d . . .
O1 O 0.5191(3) 0.54933(9) 0.76523(15) 0.0439(5) Uani 1 1 d . . .
O2 O 0.7161(2) 0.48905(8) 0.65661(13) 0.0318(4) Uani 1 1 d . . .
O3 O 0.7100(3) 0.31262(11) 0.68834(18) 0.0579(6) Uani 1 1 d . . .
O4 O 1.0384(3) 0.48738(11) 0.86669(18) 0.0573(6) Uani 1 1 d . . .
O5 O 0.5293(3) 0.35124(14) 1.00207(19) 0.0707(8) Uani 1 1 d D . .
H5C H 0.517(6) 0.338(2) 0.9513(19) 0.106 Uiso 1 1 d D . .
H5D H 0.501(6) 0.3214(17) 1.027(3) 0.106 Uiso 1 1 d D . .
O6 O 0.2359(3) 0.58280(17) 0.7382(2) 0.0782(9) Uani 1 1 d D . .
H6C H 0.208(6) 0.589(2) 0.778(2) 0.117 Uiso 1 1 d D . .
H6D H 0.182(5) 0.602(2) 0.6908(19) 0.117 Uiso 1 1 d D . .
O7 O 0.1762(2) 0.60652(9) 0.88257(15) 0.0433(5) Uani 1 1 d D . .
H7C H 0.116(3) 0.6386(13) 0.876(3) 0.065 Uiso 1 1 d D . .
H7D H 0.270(2) 0.6151(16) 0.922(2) 0.065 Uiso 1 1 d D . .
Co3 Co 0.18917(4) 0.336017(14) 0.62160(2) 0.02643(9) Uani 1 1 d . . .
Cu1 Cu 0.50694(3) 0.531458(13) 0.62711(2) 0.02917(9) Uani 1 1 d . . .
Cu2 Cu 0.83251(4) 0.421214(13) 0.74577(2) 0.02962(9) Uani 1 1 d . . .
H1E H 0.431(5) 0.558(2) 0.759(3) 0.077(14) Uiso 1 1 d . . .
H3E H 0.623(5) 0.2975(19) 0.659(3) 0.066(12) Uiso 1 1 d . . .
H4E H 1.083(5) 0.5200(18) 0.877(3) 0.058(11) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.426(4) . ?
C1 C2 1.483(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.491(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.490(4) . ?
C3 N1 1.501(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.431(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N2 1.482(3) . ?
C5 C6 1.503(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.476(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N4 1.474(4) . ?
C7 C8 1.515(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N5 1.486(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.494(5) . ?
C9 N5 1.498(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O3 1.416(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N5 1.492(4) . ?
C11 C12 1.500(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O4 1.426(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N6 1.146(3) . ?
C13 Co3 1.891(3) 1_655 ?
C14 N7 1.151(4) . ?
C14 Co3 1.891(3) . ?
C15 N8 1.150(3) . ?
C15 Co3 1.885(3) . ?
C16 N9 1.146(4) . ?
C16 Co3 1.903(3) . ?
C17 N10 1.140(3) . ?
C17 Co3 1.892(3) . ?
C18 N3 1.145(3) . ?
C18 Co3 1.891(2) . ?
N1 Cu1 2.007(2) . ?
N2 Cu1 2.032(2) . ?
N2 H2C 0.9000 . ?
N2 H2D 0.9000 . ?
N3 Cu1 1.951(2) . ?
N4 Cu2 1.980(2) . ?
N4 H4C 0.9000 . ?
N4 H4D 0.9000 . ?
N5 Cu2 2.100(2) . ?
N6 Cu2 1.973(2) . ?
O1 Cu1 2.292(2) . ?
O1 H1E 0.80(4) . ?
O2 Cu2 1.9809(17) . ?
O2 Cu1 1.9835(16) . ?
O3 H3E 0.80(4) . ?
O4 H4E 0.77(4) . ?
O5 H5C 0.848(19) . ?
O5 H5D 0.846(19) . ?
O6 H6C 0.822(18) . ?
O6 H6D 0.827(19) . ?
O7 H7C 0.840(17) . ?
O7 H7D 0.843(18) . ?
Co3 C13 1.891(3) 1_455 ?

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 C1 C2 110.4(3) . . ?
O1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 N1 112.2(2) . . ?
C1 C2 H2A 109.2 . . ?
N1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
N1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 N1 109.5(2) . . ?
C4 C3 H3A 109.8 . . ?
N1 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N1 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
O2 C4 C3 109.6(2) . . ?
O2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 C6 108.6(2) . . ?
N2 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
N1 C6 C5 110.5(2) . . ?
N1 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N4 C7 C8 107.2(2) . . ?
N4 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
N4 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
N5 C8 C7 110.8(2) . . ?
N5 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 N5 113.4(2) . . ?
C10 C9 H9A 108.9 . . ?
N5 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N5 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
O3 C10 C9 109.5(2) . . ?
O3 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
O3 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N5 C11 C12 113.5(2) . . ?
N5 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N5 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
O4 C12 C11 109.3(3) . . ?
O4 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
O4 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N6 C13 Co3 172.4(2) . 1_655 ?
N7 C14 Co3 178.3(3) . . ?
N8 C15 Co3 177.3(3) . . ?
N9 C16 Co3 178.5(2) . . ?
N10 C17 Co3 178.6(2) . . ?
N3 C18 Co3 177.1(2) . . ?
C6 N1 C2 111.4(2) . . ?
C6 N1 C3 111.9(2) . . ?
C2 N1 C3 110.2(2) . . ?
C6 N1 Cu1 106.08(17) . . ?
C2 N1 Cu1 110.28(17) . . ?
C3 N1 Cu1 106.79(15) . . ?
C5 N2 Cu1 109.62(18) . . ?
C5 N2 H2C 109.7 . . ?
Cu1 N2 H2C 109.7 . . ?
C5 N2 H2D 109.7 . . ?
Cu1 N2 H2D 109.7 . . ?
H2C N2 H2D 108.2 . . ?
C18 N3 Cu1 169.5(2) . . ?
C7 N4 Cu2 109.20(17) . . ?
C7 N4 H4C 109.8 . . ?
Cu2 N4 H4C 109.8 . . ?
C7 N4 H4D 109.8 . . ?
Cu2 N4 H4D 109.8 . . ?
H4C N4 H4D 108.3 . . ?
C8 N5 C11 111.3(3) . . ?
C8 N5 C9 110.4(2) . . ?
C11 N5 C9 107.3(2) . . ?
C8 N5 Cu2 108.78(16) . . ?
C11 N5 Cu2 108.71(16) . . ?
C9 N5 Cu2 110.32(18) . . ?
C13 N6 Cu2 166.5(2) . . ?
C1 O1 Cu1 106.63(18) . . ?
C1 O1 H1E 110(3) . . ?
Cu1 O1 H1E 109(3) . . ?
C4 O2 Cu2 116.66(15) . . ?
C4 O2 Cu1 105.36(14) . . ?
Cu2 O2 Cu1 130.36(9) . . ?
C10 O3 H3E 106(3) . . ?
C12 O4 H4E 105(3) . . ?
H5C O5 H5D 109(3) . . ?
H6C O6 H6D 115(3) . . ?
H7C O7 H7D 109(3) . . ?
C15 Co3 C13 174.15(10) . 1_455 ?
C15 Co3 C14 91.76(12) . . ?
C13 Co3 C14 91.08(11) 1_455 . ?
C15 Co3 C18 90.49(10) . . ?
C13 Co3 C18 94.66(10) 1_455 . ?
C14 Co3 C18 89.23(11) . . ?
C15 Co3 C17 87.36(11) . . ?
C13 Co3 C17 87.51(10) 1_455 . ?
C14 Co3 C17 90.34(12) . . ?
C18 Co3 C17 177.79(11) . . ?
C15 Co3 C16 89.05(11) . . ?
C13 Co3 C16 88.28(11) 1_455 . ?
C14 Co3 C16 178.10(11) . . ?
C18 Co3 C16 89.04(11) . . ?
C17 Co3 C16 91.42(11) . . ?
N3 Cu1 O2 97.24(8) . . ?
N3 Cu1 N1 171.38(10) . . ?
O2 Cu1 N1 86.67(8) . . ?
N3 Cu1 N2 96.31(9) . . ?
O2 Cu1 N2 140.00(9) . . ?
N1 Cu1 N2 85.42(9) . . ?
N3 Cu1 O1 90.80(9) . . ?
O2 Cu1 O1 102.27(8) . . ?
N1 Cu1 O1 80.84(9) . . ?
N2 Cu1 O1 114.98(9) . . ?
N6 Cu2 N4 172.70(9) . . ?
N6 Cu2 O2 91.09(8) . . ?
N4 Cu2 O2 93.53(8) . . ?
N6 Cu2 N5 92.76(9) . . ?
N4 Cu2 N5 83.03(9) . . ?
O2 Cu2 N5 174.58(8) . . ?

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
O1 C1 C2 N1 -50.5(4) . . . . ?
N1 C3 C4 O2 -50.4(3) . . . . ?
N2 C5 C6 N1 -48.3(3) . . . . ?
N4 C7 C8 N5 45.5(3) . . . . ?
N5 C9 C10 O3 49.1(4) . . . . ?
N5 C11 C12 O4 -49.3(4) . . . . ?
C5 C6 N1 C2 -75.8(3) . . . . ?
C5 C6 N1 C3 160.3(2) . . . . ?
C5 C6 N1 Cu1 44.2(3) . . . . ?
C1 C2 N1 C6 159.8(3) . . . . ?
C1 C2 N1 C3 -75.3(3) . . . . ?
C1 C2 N1 Cu1 42.3(3) . . . . ?
C4 C3 N1 C6 -89.0(3) . . . . ?
C4 C3 N1 C2 146.5(2) . . . . ?
C4 C3 N1 Cu1 26.6(3) . . . . ?
C6 C5 N2 Cu1 27.6(3) . . . . ?
Co3 C18 N3 Cu1 -130(4) . . . . ?
C8 C7 N4 Cu2 -48.5(3) . . . . ?
C7 C8 N5 C11 98.3(3) . . . . ?
C7 C8 N5 C9 -142.7(3) . . . . ?
C7 C8 N5 Cu2 -21.5(3) . . . . ?
C12 C11 N5 C8 -62.8(3) . . . . ?
C12 C11 N5 C9 176.4(3) . . . . ?
C12 C11 N5 Cu2 57.0(3) . . . . ?
C10 C9 N5 C8 65.4(3) . . . . ?
C10 C9 N5 C11 -173.1(3) . . . . ?
C10 C9 N5 Cu2 -54.8(3) . . . . ?
Co3 C13 N6 Cu2 0(3) 1_655 . . . ?
C2 C1 O1 Cu1 31.9(3) . . . . ?
C3 C4 O2 Cu2 -105.6(2) . . . . ?
C3 C4 O2 Cu1 47.2(3) . . . . ?
N8 C15 Co3 C13 -41(6) . . . 1_455 ?
N8 C15 Co3 C14 -160(5) . . . . ?
N8 C15 Co3 C18 111(5) . . . . ?
N8 C15 Co3 C17 -70(5) . . . . ?
N8 C15 Co3 C16 22(5) . . . . ?
N7 C14 Co3 C15 -129(8) . . . . ?
N7 C14 Co3 C13 56(8) . . . 1_455 ?
N7 C14 Co3 C18 -38(8) . . . . ?
N7 C14 Co3 C17 144(8) . . . . ?
N7 C14 Co3 C16 -14(11) . . . . ?
N3 C18 Co3 C15 -13(5) . . . . ?
N3 C18 Co3 C13 164(5) . . . 1_455 ?
N3 C18 Co3 C14 -105(5) . . . . ?
N3 C18 Co3 C17 -26(7) . . . . ?
N3 C18 Co3 C16 76(5) . . . . ?
N10 C17 Co3 C15 32(11) . . . . ?
N10 C17 Co3 C13 -145(11) . . . 1_455 ?
N10 C17 Co3 C14 124(11) . . . . ?
N10 C17 Co3 C18 45(13) . . . . ?
N10 C17 Co3 C16 -57(11) . . . . ?
N9 C16 Co3 C15 88(11) . . . . ?
N9 C16 Co3 C13 -97(11) . . . 1_455 ?
N9 C16 Co3 C14 -27(13) . . . . ?
N9 C16 Co3 C18 -2(11) . . . . ?
N9 C16 Co3 C17 176(100) . . . . ?
C18 N3 Cu1 O2 116.2(12) . . . . ?
C18 N3 Cu1 N1 -0.3(16) . . . . ?
C18 N3 Cu1 N2 -101.5(12) . . . . ?
C18 N3 Cu1 O1 13.7(12) . . . . ?
C4 O2 Cu1 N3 162.34(17) . . . . ?
Cu2 O2 Cu1 N3 -50.10(14) . . . . ?
C4 O2 Cu1 N1 -25.38(17) . . . . ?
Cu2 O2 Cu1 N1 122.18(14) . . . . ?
C4 O2 Cu1 N2 53.4(2) . . . . ?
Cu2 O2 Cu1 N2 -158.99(12) . . . . ?
C4 O2 Cu1 O1 -105.24(17) . . . . ?
Cu2 O2 Cu1 O1 42.32(13) . . . . ?
C6 N1 Cu1 N3 -124.3(6) . . . . ?
C2 N1 Cu1 N3 -3.5(7) . . . . ?
C3 N1 Cu1 N3 116.3(6) . . . . ?
C6 N1 Cu1 O2 118.49(18) . . . . ?
C2 N1 Cu1 O2 -120.75(19) . . . . ?
C3 N1 Cu1 O2 -1.0(2) . . . . ?
C6 N1 Cu1 N2 -22.27(18) . . . . ?
C2 N1 Cu1 N2 98.5(2) . . . . ?
C3 N1 Cu1 N2 -141.7(2) . . . . ?
C6 N1 Cu1 O1 -138.50(18) . . . . ?
C2 N1 Cu1 O1 -17.74(19) . . . . ?
C3 N1 Cu1 O1 102.0(2) . . . . ?
C5 N2 Cu1 N3 168.5(2) . . . . ?
C5 N2 Cu1 O2 -82.3(2) . . . . ?
C5 N2 Cu1 N1 -3.1(2) . . . . ?
C5 N2 Cu1 O1 74.6(2) . . . . ?
C1 O1 Cu1 N3 174.24(19) . . . . ?
C1 O1 Cu1 O2 76.65(19) . . . . ?
C1 O1 Cu1 N1 -7.87(19) . . . . ?
C1 O1 Cu1 N2 -88.4(2) . . . . ?
C13 N6 Cu2 N4 -17.7(15) . . . . ?
C13 N6 Cu2 O2 -147.0(10) . . . . ?
C13 N6 Cu2 N5 36.9(10) . . . . ?
C7 N4 Cu2 N6 84.4(8) . . . . ?
C7 N4 Cu2 O2 -146.47(18) . . . . ?
C7 N4 Cu2 N5 29.32(18) . . . . ?
C4 O2 Cu2 N6 -50.18(18) . . . . ?
Cu1 O2 Cu2 N6 165.19(13) . . . . ?
C4 O2 Cu2 N4 135.48(18) . . . . ?
Cu1 O2 Cu2 N4 -9.16(14) . . . . ?
C4 O2 Cu2 N5 85.0(8) . . . . ?
Cu1 O2 Cu2 N5 -59.6(9) . . . . ?
C8 N5 Cu2 N6 -178.03(19) . . . . ?
C11 N5 Cu2 N6 60.6(2) . . . . ?
C9 N5 Cu2 N6 -56.85(18) . . . . ?
C8 N5 Cu2 N4 -4.01(19) . . . . ?
C11 N5 Cu2 N4 -125.4(2) . . . . ?
C9 N5 Cu2 N4 117.16(19) . . . . ?
C8 N5 Cu2 O2 46.9(9) . . . . ?
C11 N5 Cu2 O2 -74.5(9) . . . . ?
C9 N5 Cu2 O2 168.0(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
N2 H2C O2 0.90 2.33 3.230(3) 174.9 3_666
N2 H2D N7 0.90 2.52 3.286(4) 144.0 3_566
N4 H4C O1 0.90 2.00 2.897(3) 174.6 .
N4 H4D N9 0.90 2.56 3.316(3) 141.6 .
O1 H1E O6 0.80(4) 1.76(4) 2.560(3) 174(5) .
O3 H3E N8 0.80(4) 2.20(4) 2.997(4) 173(4) .
O4 H4E O7 0.77(4) 1.97(4) 2.727(3) 171(4) 1_655
O5 H5C N9 0.848(19) 2.08(2) 2.907(4) 165(5) .
O5 H5D N8 0.846(19) 2.04(2) 2.873(3) 171(5) 4_566
O6 H6C O7 0.822(18) 1.932(19) 2.748(4) 172(5) .
O6 H6D N7 0.827(19) 1.982(19) 2.807(4) 174(6) 3_566
O7 H7C N10 0.840(17) 1.940(19) 2.776(3) 174(4) 2_556
O7 H7D O5 0.843(18) 1.87(2) 2.703(3) 170(4) 3_667

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.059
_database_code_depnum_ccdc_archive 'CCDC 983075'
