# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_copyc1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H24 Cl Co N6 O7'
_chemical_formula_weight         506.79

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9393(3)
_cell_length_b                   11.3829(4)
_cell_length_c                   13.7720(6)
_cell_angle_alpha                111.729(4)
_cell_angle_beta                 101.772(3)
_cell_angle_gamma                99.800(3)
_cell_volume                     1089.74(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(13)
_cell_measurement_reflns_used    10997
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies ,Version 1.171.36.28'
_exptl_absorpt_correction_T_min  .794
_exptl_absorpt_correction_T_max  .866

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.00(13)
_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  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19536
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3842
_reflns_number_gt                3459
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies ,Version 1.171.36.28'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies ,Version 1.171.36.28'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies ,Version 1.171.36.28'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_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)+(0.0233P)²+2.7827P] 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         3842
_refine_ls_number_parameters     312
_refine_ls_number_restraints     4
_refine_ls_R_factor_ref          0.0464
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.57902(5) 0.82971(4) 0.67580(3) 0.01208(12) Uani 1 1 d . . .
Cl1 Cl 0.38669(10) 0.63041(7) 0.59515(6) 0.02078(18) Uani 1 1 d . . .
O2 O 0.5299(3) 0.8496(2) 0.87833(17) 0.0194(5) Uani 1 1 d D . .
O3 O 0.3768(3) 0.8906(2) 0.51584(17) 0.0211(5) Uani 1 1 d D . .
O4 O 0.6263(3) 0.8017(2) 0.46833(17) 0.0217(5) Uani 1 1 d D . .
N4 N 0.6828(3) 0.7807(2) 0.5585(2) 0.0157(5) Uani 1 1 d . . .
O1 O 0.7773(3) 0.7512(2) 0.83044(18) 0.0212(5) Uani 1 1 d D . .
N3 N 0.4009(3) 0.8941(2) 0.6158(2) 0.0150(5) Uani 1 1 d . . .
N2 N 0.4730(3) 0.8733(2) 0.7907(2) 0.0154(5) Uani 1 1 d . . .
N5 N 0.7422(3) 1.0079(2) 0.7472(2) 0.0133(5) Uani 1 1 d . . .
N1 N 0.7562(3) 0.7584(2) 0.7321(2) 0.0162(5) Uani 1 1 d . . .
C1 C 0.8488(4) 0.7066(3) 0.6694(3) 0.0178(6) Uani 1 1 d . . .
C3 C 0.3041(4) 0.9436(3) 0.6772(3) 0.0165(6) Uani 1 1 d . . .
C7 C 0.1650(4) 1.0056(3) 0.6443(3) 0.0235(7) Uani 1 1 d . . .
H2A H 0.1614 1.0028 0.5734 0.035 Uiso 1 1 calc R . .
H2B H 0.1934 1.0953 0.6964 0.035 Uiso 1 1 calc R . .
H2C H 0.0505 0.9586 0.6419 0.035 Uiso 1 1 calc R . .
C5 C 0.9752(5) 0.6315(4) 0.6942(3) 0.0282(8) Uani 1 1 d . . .
H1A H 0.9817 0.6332 0.7651 0.042 Uiso 1 1 calc R . .
H1B H 1.0916 0.6707 0.6934 0.042 Uiso 1 1 calc R . .
H1C H 0.9336 0.5422 0.6402 0.042 Uiso 1 1 calc R . .
C4 C 0.8086(4) 0.7231(3) 0.5666(3) 0.0174(6) Uani 1 1 d . . .
C2 C 0.3471(4) 0.9313(3) 0.7811(3) 0.0170(6) Uani 1 1 d . . .
C8 C 0.9014(4) 0.6755(3) 0.4808(3) 0.0248(7) Uani 1 1 d . . .
H18A H 0.8547 0.6964 0.4210 0.037 Uiso 1 1 calc R . .
H18B H 0.8816 0.5821 0.4548 0.037 Uiso 1 1 calc R . .
H18C H 1.0273 0.7176 0.5115 0.037 Uiso 1 1 calc R . .
C6 C 0.2539(4) 0.9781(4) 0.8662(3) 0.0248(7) Uani 1 1 d . . .
H17A H 0.3031 0.9598 0.9270 0.037 Uiso 1 1 calc R . .
H17B H 0.1287 0.9336 0.8357 0.037 Uiso 1 1 calc R . .
H17C H 0.2700 1.0710 0.8905 0.037 Uiso 1 1 calc R . .
C10 C 0.8752(4) 1.2057(3) 0.7357(3) 0.0176(6) Uani 1 1 d . . .
H16A H 0.8875 1.2523 0.6934 0.021 Uiso 1 1 calc R . .
C9 C 0.7646(4) 1.0788(3) 0.6891(2) 0.0161(6) Uani 1 1 d . . .
H15A H 0.7035 1.0413 0.6150 0.019 Uiso 1 1 calc R . .
C12 C 0.9427(4) 1.1898(3) 0.9064(3) 0.0181(6) Uani 1 1 d . . .
H14A H 1.0019 1.2255 0.9808 0.022 Uiso 1 1 calc R . .
C13 C 0.8292(4) 1.0635(3) 0.8550(2) 0.0157(6) Uani 1 1 d . . .
H13A H 0.8127 1.0158 0.8960 0.019 Uiso 1 1 calc R . .
C11 C 0.9674(4) 1.2624(3) 0.8464(3) 0.0167(6) Uani 1 1 d . . .
C14 C 1.0935(4) 1.3989(3) 0.9028(3) 0.0221(7) Uani 1 1 d . . .
O5 O 1.1061(3) 1.4554(2) 0.8358(2) 0.0282(6) Uani 1 1 d . . .
O7 O 0.3144(4) 0.6946(3) 0.9423(2) 0.0312(6) Uani 1 1 d . . .
O6 O 1.1727(3) 1.4476(2) 0.9990(2) 0.0334(6) Uani 1 1 d . . .
N6 N 0.5217(5) 0.7324(4) 1.1615(3) 0.0464(9) Uani 1 1 d . . .
C16 C 0.4917(5) 0.6528(4) 1.1912(3) 0.0339(9) Uani 1 1 d . . .
C15 C 0.4525(7) 0.5507(4) 1.2291(4) 0.0447(11) Uani 1 1 d . . .
H22A H 0.457(7) 0.585(5) 1.296(5) 0.065(17) Uiso 1 1 d . . .
H22C H 0.536(10) 0.499(7) 1.222(6) 0.12(3) Uiso 1 1 d . . .
H22B H 0.335(9) 0.491(6) 1.186(5) 0.09(2) Uiso 1 1 d . . .
H100 H 0.375(6) 0.735(5) 0.917(4) 0.041(13) Uiso 1 1 d . . .
H101 H 0.376(7) 0.708(5) 1.003(5) 0.060(16) Uiso 1 1 d . . .
H102 H 1.178(6) 1.531(4) 0.872(3) 0.037(12) Uiso 1 1 d . . .
H103 H 0.501(5) 0.848(5) 0.487(4) 0.082(18) Uiso 1 1 d D . .
H104 H 0.654(5) 0.799(5) 0.857(4) 0.073(16) Uiso 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
Co1 N3 1.882(2) . ?
Co1 N2 1.887(2) . ?
Co1 N4 1.906(2) . ?
Co1 N1 1.910(2) . ?
Co1 N5 1.967(3) . ?
Co1 Cl1 2.2304(9) . ?
O2 N2 1.340(3) . ?
O2 H104 1.257(8) . ?
O3 N3 1.336(3) . ?
O3 H103 1.239(8) . ?
O4 N4 1.353(3) . ?
O4 H103 1.235(8) . ?
N4 C4 1.292(4) . ?
O1 N1 1.365(3) . ?
O1 H104 1.251(8) . ?
N3 C3 1.297(4) . ?
N2 C2 1.299(4) . ?
N5 C9 1.345(4) . ?
N5 C13 1.349(4) . ?
N1 C1 1.290(4) . ?
C1 C4 1.474(5) . ?
C1 C5 1.491(4) . ?
C3 C2 1.465(4) . ?
C3 C7 1.491(4) . ?
C7 H2A 0.9600 . ?
C7 H2B 0.9600 . ?
C7 H2C 0.9600 . ?
C5 H1A 0.9600 . ?
C5 H1B 0.9600 . ?
C5 H1C 0.9600 . ?
C4 C8 1.500(4) . ?
C2 C6 1.493(4) . ?
C8 H18A 0.9600 . ?
C8 H18B 0.9600 . ?
C8 H18C 0.9600 . ?
C6 H17A 0.9600 . ?
C6 H17B 0.9600 . ?
C6 H17C 0.9600 . ?
C10 C9 1.386(4) . ?
C10 C11 1.389(4) . ?
C10 H16A 0.9300 . ?
C9 H15A 0.9300 . ?
C12 C13 1.387(4) . ?
C12 C11 1.387(4) . ?
C12 H14A 0.9300 . ?
C13 H13A 0.9300 . ?
C11 C14 1.509(4) . ?
C14 O6 1.207(4) . ?
C14 O5 1.315(4) . ?
O5 H102 0.84(5) . ?
O7 H100 0.82(5) . ?
O7 H101 0.82(6) . ?
N6 C16 1.133(5) . ?
C16 C15 1.454(6) . ?
C15 H22A 0.85(6) . ?
C15 H22C 0.95(7) . ?
C15 H22B 0.97(7) . ?

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
N3 Co1 N2 81.75(11) . . ?
N3 Co1 N4 98.62(11) . . ?
N2 Co1 N4 178.42(11) . . ?
N3 Co1 N1 177.92(11) . . ?
N2 Co1 N1 99.32(11) . . ?
N4 Co1 N1 80.26(11) . . ?
N3 Co1 N5 89.62(10) . . ?
N2 Co1 N5 89.45(10) . . ?
N4 Co1 N5 92.09(10) . . ?
N1 Co1 N5 92.17(10) . . ?
N3 Co1 Cl1 88.79(8) . . ?
N2 Co1 Cl1 89.45(8) . . ?
N4 Co1 Cl1 89.02(8) . . ?
N1 Co1 Cl1 89.44(8) . . ?
N5 Co1 Cl1 178.18(7) . . ?
N2 O2 H104 102(2) . . ?
N3 O3 H103 103(2) . . ?
N4 O4 H103 101(2) . . ?
C4 N4 O4 120.3(2) . . ?
C4 N4 Co1 117.5(2) . . ?
O4 N4 Co1 122.21(18) . . ?
N1 O1 H104 99(2) . . ?
C3 N3 O3 121.7(2) . . ?
C3 N3 Co1 116.5(2) . . ?
O3 N3 Co1 121.80(18) . . ?
C2 N2 O2 122.5(2) . . ?
C2 N2 Co1 116.1(2) . . ?
O2 N2 Co1 121.36(18) . . ?
C9 N5 C13 118.5(3) . . ?
C9 N5 Co1 120.1(2) . . ?
C13 N5 Co1 121.5(2) . . ?
C1 N1 O1 119.8(2) . . ?
C1 N1 Co1 117.2(2) . . ?
O1 N1 Co1 122.75(18) . . ?
N1 C1 C4 112.6(3) . . ?
N1 C1 C5 124.1(3) . . ?
C4 C1 C5 123.2(3) . . ?
N3 C3 C2 112.5(3) . . ?
N3 C3 C7 123.1(3) . . ?
C2 C3 C7 124.4(3) . . ?
C3 C7 H2A 109.5 . . ?
C3 C7 H2B 109.5 . . ?
H2A C7 H2B 109.5 . . ?
C3 C7 H2C 109.5 . . ?
H2A C7 H2C 109.5 . . ?
H2B C7 H2C 109.5 . . ?
C1 C5 H1A 109.5 . . ?
C1 C5 H1B 109.5 . . ?
H1A C5 H1B 109.5 . . ?
C1 C5 H1C 109.5 . . ?
H1A C5 H1C 109.5 . . ?
H1B C5 H1C 109.5 . . ?
N4 C4 C1 112.3(3) . . ?
N4 C4 C8 124.3(3) . . ?
C1 C4 C8 123.4(3) . . ?
N2 C2 C3 112.9(3) . . ?
N2 C2 C6 123.4(3) . . ?
C3 C2 C6 123.7(3) . . ?
C4 C8 H18A 109.5 . . ?
C4 C8 H18B 109.5 . . ?
H18A C8 H18B 109.5 . . ?
C4 C8 H18C 109.5 . . ?
H18A C8 H18C 109.5 . . ?
H18B C8 H18C 109.5 . . ?
C2 C6 H17A 109.5 . . ?
C2 C6 H17B 109.5 . . ?
H17A C6 H17B 109.5 . . ?
C2 C6 H17C 109.5 . . ?
H17A C6 H17C 109.5 . . ?
H17B C6 H17C 109.5 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H16A 120.4 . . ?
C11 C10 H16A 120.4 . . ?
N5 C9 C10 122.4(3) . . ?
N5 C9 H15A 118.8 . . ?
C10 C9 H15A 118.8 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H14A 120.2 . . ?
C11 C12 H14A 120.2 . . ?
N5 C13 C12 121.9(3) . . ?
N5 C13 H13A 119.0 . . ?
C12 C13 H13A 119.0 . . ?
C10 C11 C12 118.3(3) . . ?
C10 C11 C14 122.5(3) . . ?
C12 C11 C14 119.2(3) . . ?
O6 C14 O5 125.2(3) . . ?
O6 C14 C11 122.1(3) . . ?
O5 C14 C11 112.6(3) . . ?
C14 O5 H102 108(3) . . ?
H100 O7 H101 108(5) . . ?
N6 C16 C15 179.8(5) . . ?
C16 C15 H22A 110(4) . . ?
C16 C15 H22C 112(5) . . ?
H22A C15 H22C 108(5) . . ?
C16 C15 H22B 111(4) . . ?
H22A C15 H22B 110(5) . . ?
H22C C15 H22B 107(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 955344'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_exp_5018

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H70 Cl4 Co2 N12 O13'
_chemical_formula_weight         1474.98

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'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5141(4)
_cell_length_b                   17.4267(9)
_cell_length_c                   20.3947(10)
_cell_angle_alpha                75.820(5)
_cell_angle_beta                 87.861(4)
_cell_angle_gamma                74.763(4)
_cell_volume                     3161.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    5787
_cell_measurement_theta_min      3.91
_cell_measurement_theta_max      70.50

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    6.299
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28'
_exptl_absorpt_correction_T_min  .493
_exptl_absorpt_correction_T_max  .730

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            30466
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.91
_diffrn_reflns_theta_max         70.50
_reflns_number_total             12066
_reflns_number_gt                8780
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 '
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 '
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 '
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_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_details     
'calc w=1/[σ²(Fo²)+(0.1128P)²+2.1244P] 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         12066
_refine_ls_number_parameters     893
_refine_ls_number_restraints     15
_refine_ls_R_factor_ref          0.0996
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2068
_refine_ls_wR_factor_gt          0.1824
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.73110(8) 0.58622(4) 0.85135(4) 0.01785(18) Uani 1 1 d . . .
Co2 Co 0.82357(8) 0.24882(4) 0.41046(4) 0.01749(18) Uani 1 1 d . . .
Cl1 Cl 0.93051(11) 0.48834(6) 0.84339(5) 0.0210(2) Uani 1 1 d . . .
Cl2 Cl 0.63029(12) 0.31589(7) 0.45896(5) 0.0229(2) Uani 1 1 d . . .
Cl3 Cl 0.1761(2) 0.43462(14) 0.50714(10) 0.0633(5) Uani 1 1 d . . .
Cl4 Cl 0.4252(2) 0.42868(12) 0.58804(10) 0.0583(4) Uani 1 1 d . . .
O1 O 0.8338(4) 0.6933(2) 0.74040(17) 0.0241(7) Uani 1 1 d D . .
O2 O 0.5652(4) 0.4733(2) 0.84531(18) 0.0253(7) Uani 1 1 d D . .
H2 H 0.597(6) 0.465(4) 0.9057(13) 0.030 Uiso 1 1 d D . .
H1 H 0.887(6) 0.689(4) 0.7966(14) 0.030 Uiso 1 1 d D . .
O3 O 0.6489(4) 0.4709(2) 0.95966(18) 0.0246(7) Uani 1 1 d D . .
O4 O 0.9092(4) 0.6931(2) 0.85561(17) 0.0233(7) Uani 1 1 d D . .
O5 O 0.6681(3) 0.2939(2) 0.28203(17) 0.0219(7) Uani 1 1 d D . .
H5 H 0.647(6) 0.228(2) 0.317(2) 0.026 Uiso 1 1 d D . .
O6 O 0.9837(4) 0.3404(2) 0.46097(17) 0.0244(7) Uani 1 1 d D . .
H6 H 1.000(6) 0.2695(18) 0.497(3) 0.029 Uiso 1 1 d D . .
O7 O 0.9814(4) 0.2047(2) 0.53511(17) 0.0247(7) Uani 1 1 d D . .
O8 O 0.6383(3) 0.1680(2) 0.36435(17) 0.0222(7) Uani 1 1 d D . .
O9 O 0.0967(4) 0.8536(3) 0.9247(2) 0.0355(9) Uani 1 1 d . . .
O10 O 1.4733(4) 0.0048(2) 0.33709(19) 0.0255(7) Uani 1 1 d . . .
O11 O 0.2538(4) 0.9623(2) 0.6915(2) 0.0307(8) Uani 1 1 d D . .
H100 H 0.278(5) 0.921(2) 0.674(3) 0.025(15) Uiso 1 1 d D . .
H101 H 0.322(4) 0.986(3) 0.687(3) 0.030 Uiso 1 1 d D . .
O12 O 0.1746(4) 0.1481(2) 0.12704(19) 0.0293(8) Uani 1 1 d D . .
H102 H 0.168(6) 0.1977(12) 0.126(3) 0.034(17) Uiso 1 1 d D . .
H103 H 0.103(4) 0.143(3) 0.106(3) 0.030(16) Uiso 1 1 d D . .
O13 O 0.5902(6) 0.8136(3) 0.5115(3) 0.0572(13) Uani 1 1 d . . .
H13A H 0.5329 0.7849 0.5204 0.086 Uiso 1 1 calc R . .
N1 N 0.7540(4) 0.6375(2) 0.7597(2) 0.0201(8) Uani 1 1 d . . .
N2 N 0.6228(4) 0.5324(2) 0.8098(2) 0.0207(8) Uani 1 1 d . . .
N3 N 0.7153(4) 0.5309(2) 0.9421(2) 0.0204(8) Uani 1 1 d . . .
N4 N 0.8426(4) 0.6385(2) 0.8924(2) 0.0190(7) Uani 1 1 d . . .
N5 N 0.7552(4) 0.3146(2) 0.3224(2) 0.0209(8) Uani 1 1 d . . .
N6 N 0.9111(4) 0.3361(2) 0.4069(2) 0.0199(8) Uani 1 1 d . . .
N7 N 0.8948(4) 0.1834(2) 0.4973(2) 0.0217(8) Uani 1 1 d . . .
N8 N 0.7310(4) 0.1644(2) 0.4137(2) 0.0202(8) Uani 1 1 d . . .
N9 N 0.5533(4) 0.6729(2) 0.85759(19) 0.0192(8) Uani 1 1 d . . .
N10 N 0.9965(4) 0.1904(2) 0.37009(19) 0.0181(7) Uani 1 1 d . . .
N11 N 0.1412(5) 0.9328(3) 0.8229(2) 0.0284(9) Uani 1 1 d . . .
H11 H 0.1912 0.9326 0.7869 0.034 Uiso 1 1 calc R . .
N12 N 1.3728(4) 0.0398(2) 0.2305(2) 0.0216(8) Uani 1 1 d . . .
H12 H 1.3055 0.0744 0.2033 0.026 Uiso 1 1 calc R . .
C1 C 0.6916(5) 0.6163(3) 0.7143(3) 0.0223(9) Uani 1 1 d . . .
C2 C 0.6167(5) 0.5514(3) 0.7440(3) 0.0224(9) Uani 1 1 d . . .
C3 C 0.7773(5) 0.5535(3) 0.9876(2) 0.0205(9) Uani 1 1 d . . .
C4 C 0.8542(5) 0.6166(3) 0.9580(2) 0.0222(9) Uani 1 1 d . . .
C5 C 0.6951(5) 0.6521(3) 0.6402(3) 0.0289(11) Uani 1 1 d . . .
H5A H 0.6141 0.6995 0.6269 0.043 Uiso 1 1 calc R . .
H5B H 0.6888 0.6121 0.6161 0.043 Uiso 1 1 calc R . .
H5C H 0.7845 0.6676 0.6298 0.043 Uiso 1 1 calc R . .
C6 C 0.5516(5) 0.5109(3) 0.7019(3) 0.0275(10) Uani 1 1 d . . .
H6A H 0.6273 0.4795 0.6793 0.041 Uiso 1 1 calc R . .
H6B H 0.4850 0.5517 0.6689 0.041 Uiso 1 1 calc R . .
H6C H 0.5003 0.4751 0.7301 0.041 Uiso 1 1 calc R . .
C7 C 0.7688(5) 0.5163(3) 1.0613(2) 0.0275(10) Uani 1 1 d . . .
H7A H 0.6693 0.5176 1.0723 0.041 Uiso 1 1 calc R . .
H7B H 0.8047 0.5469 1.0871 0.041 Uiso 1 1 calc R . .
H7C H 0.8269 0.4605 1.0720 0.041 Uiso 1 1 calc R . .
C8 C 0.9421(5) 0.6489(3) 0.9990(3) 0.0254(10) Uani 1 1 d . . .
H8A H 1.0277 0.6066 1.0176 0.038 Uiso 1 1 calc R . .
H8B H 0.8846 0.6660 1.0351 0.038 Uiso 1 1 calc R . .
H8C H 0.9701 0.6948 0.9706 0.038 Uiso 1 1 calc R . .
C9 C 0.4392(5) 0.6561(3) 0.8948(3) 0.0251(10) Uani 1 1 d . . .
H9 H 0.4446 0.6023 0.9178 0.030 Uiso 1 1 calc R . .
C10 C 0.3147(5) 0.7170(3) 0.8996(3) 0.0282(10) Uani 1 1 d . . .
H10 H 0.2381 0.7036 0.9255 0.034 Uiso 1 1 calc R . .
C11 C 0.3042(5) 0.7977(3) 0.8659(2) 0.0233(10) Uani 1 1 d . . .
C12 C 0.4230(5) 0.8147(3) 0.8279(3) 0.0247(10) Uani 1 1 d . . .
H12A H 0.4204 0.8682 0.8047 0.030 Uiso 1 1 calc R . .
C13 C 0.5437(5) 0.7515(3) 0.8252(3) 0.0253(10) Uani 1 1 d . . .
H13 H 0.6220 0.7635 0.7999 0.030 Uiso 1 1 calc R . .
C14 C 0.1711(5) 0.8646(3) 0.8736(3) 0.0283(11) Uani 1 1 d . . .
C15 C 0.0283(6) 1.0075(3) 0.8254(3) 0.0366(13) Uani 1 1 d . . .
H15A H -0.0064 1.0037 0.8711 0.044 Uiso 1 1 calc R . .
H15B H -0.0535 1.0137 0.7958 0.044 Uiso 1 1 calc R . .
C16 C 0.0926(6) 1.0835(4) 0.8026(3) 0.0395(13) Uani 1 1 d . . .
C17 C 0.0912(7) 1.1239(4) 0.7349(3) 0.0417(14) Uani 1 1 d . . .
H17 H 0.0439 1.1066 0.7044 0.050 Uiso 1 1 calc R . .
C18 C 0.1540(6) 1.1876(3) 0.7090(3) 0.0341(12) Uani 1 1 d . . .
H18 H 0.1513 1.2101 0.6625 0.041 Uiso 1 1 calc R . .
C19 C 0.2218(6) 1.2183(4) 0.7530(3) 0.0413(14) Uani 1 1 d . . .
C20 C 0.2858(7) 1.2839(4) 0.7284(5) 0.0546(18) Uani 1 1 d U . .
H20 H 0.2844 1.3076 0.6823 0.065 Uiso 1 1 calc R . .
C21 C 0.3519(7) 1.3129(4) 0.7747(4) 0.0531(16) Uani 1 1 d U . .
H21 H 0.3938 1.3565 0.7598 0.064 Uiso 1 1 calc R . .
C22 C 0.3528(6) 1.2737(4) 0.8452(4) 0.0432(15) Uani 1 1 d . . .
C23 C 0.4249(7) 1.3010(5) 0.8921(5) 0.0549(19) Uani 1 1 d . . .
H23 H 0.4675 1.3441 0.8763 0.066 Uiso 1 1 calc R . .
C24 C 0.4320(8) 1.2642(5) 0.9602(5) 0.058(2) Uani 1 1 d . . .
H24 H 0.4802 1.2824 0.9898 0.070 Uiso 1 1 calc R . .
C25 C 0.3673(8) 1.1997(5) 0.9855(4) 0.0557(19) Uani 1 1 d . . .
H25 H 0.3717 1.1754 1.0317 0.067 Uiso 1 1 calc R . .
C26 C 0.2986(6) 1.1732(4) 0.9424(3) 0.0399(14) Uani 1 1 d . . .
C27 C 0.2310(7) 1.1048(4) 0.9628(4) 0.0471(15) Uani 1 1 d . . .
H27 H 0.2327 1.0799 1.0088 0.057 Uiso 1 1 calc R . .
C28 C 0.1675(7) 1.0752(4) 0.9214(4) 0.0448(15) Uani 1 1 d . . .
H28 H 0.1276 1.0315 0.9392 0.054 Uiso 1 1 calc R . .
C29 C 0.1587(6) 1.1109(3) 0.8464(3) 0.0371(13) Uani 1 1 d . . .
C30 C 0.2224(6) 1.1768(3) 0.8270(3) 0.0345(12) Uani 1 1 d . . .
C31 C 0.2906(6) 1.2085(4) 0.8708(4) 0.0405(14) Uani 1 1 d . . .
C32 C 0.8029(5) 0.3780(3) 0.2998(2) 0.0181(9) Uani 1 1 d . . .
C33 C 0.8921(5) 0.3927(3) 0.3516(2) 0.0205(9) Uani 1 1 d . . .
C34 C 0.8581(5) 0.1144(3) 0.5163(2) 0.0235(9) Uani 1 1 d . . .
C35 C 0.7576(5) 0.1044(3) 0.4676(2) 0.0227(9) Uani 1 1 d . . .
C36 C 0.7793(5) 0.4298(3) 0.2295(2) 0.0264(10) Uani 1 1 d . . .
H36A H 0.8590 0.4102 0.2024 0.040 Uiso 1 1 calc R . .
H36B H 0.7735 0.4855 0.2297 0.040 Uiso 1 1 calc R . .
H36C H 0.6900 0.4270 0.2109 0.040 Uiso 1 1 calc R . .
C37 C 0.9442(5) 0.4683(3) 0.3406(3) 0.0255(10) Uani 1 1 d . . .
H37A H 0.8621 0.5156 0.3319 0.038 Uiso 1 1 calc R . .
H37B H 1.0068 0.4712 0.3026 0.038 Uiso 1 1 calc R . .
H37C H 0.9972 0.4667 0.3803 0.038 Uiso 1 1 calc R . .
C38 C 0.9105(6) 0.0545(3) 0.5815(3) 0.0281(10) Uani 1 1 d . . .
H38A H 0.9991 0.0626 0.5962 0.042 Uiso 1 1 calc R . .
H38B H 0.9285 -0.0002 0.5756 0.042 Uiso 1 1 calc R . .
H38C H 0.8379 0.0623 0.6150 0.042 Uiso 1 1 calc R . .
C39 C 0.6899(5) 0.0335(3) 0.4818(3) 0.0266(10) Uani 1 1 d . . .
H39A H 0.6186 0.0419 0.4469 0.040 Uiso 1 1 calc R . .
H39B H 0.6436 0.0295 0.5247 0.040 Uiso 1 1 calc R . .
H39C H 0.7641 -0.0163 0.4829 0.040 Uiso 1 1 calc R . .
C40 C 0.9842(5) 0.1613(3) 0.3161(2) 0.0203(9) Uani 1 1 d . . .
H40 H 0.8922 0.1716 0.2966 0.024 Uiso 1 1 calc R . .
C41 C 1.1025(5) 0.1168(3) 0.2882(2) 0.0214(9) Uani 1 1 d . . .
H41 H 1.0897 0.0973 0.2509 0.026 Uiso 1 1 calc R . .
C42 C 1.2424(5) 0.1010(3) 0.3166(2) 0.0203(9) Uani 1 1 d . . .
C43 C 1.2553(5) 0.1330(3) 0.3713(2) 0.0219(9) Uani 1 1 d . . .
H43 H 1.3466 0.1248 0.3908 0.026 Uiso 1 1 calc R . .
C44 C 1.1323(5) 0.1770(3) 0.3968(2) 0.0220(9) Uani 1 1 d . . .
H44 H 1.1426 0.1982 0.4335 0.026 Uiso 1 1 calc R . .
C45 C 1.3745(5) 0.0450(3) 0.2953(2) 0.0208(9) Uani 1 1 d . . .
C46 C 1.4803(5) -0.0222(3) 0.2035(3) 0.0245(10) Uani 1 1 d . . .
H46A H 1.5532 -0.0548 0.2383 0.029 Uiso 1 1 calc R . .
H46B H 1.5292 0.0049 0.1658 0.029 Uiso 1 1 calc R . .
C47 C 1.4046(5) -0.0769(3) 0.1802(3) 0.0226(9) Uani 1 1 d . . .
C48 C 1.3797(5) -0.0650(3) 0.1111(3) 0.0246(10) Uani 1 1 d . . .
H48 H 1.4131 -0.0248 0.0808 0.029 Uiso 1 1 calc R . .
C49 C 1.3061(5) -0.1118(3) 0.0860(3) 0.0258(10) Uani 1 1 d . . .
H49 H 1.2895 -0.1018 0.0397 0.031 Uiso 1 1 calc R . .
C50 C 1.2569(5) -0.1740(3) 0.1308(2) 0.0226(9) Uani 1 1 d . . .
C51 C 1.1825(5) -0.2244(3) 0.1067(3) 0.0266(10) Uani 1 1 d . . .
H51 H 1.1655 -0.2154 0.0605 0.032 Uiso 1 1 calc R . .
C52 C 1.1374(5) -0.2844(3) 0.1504(3) 0.0256(10) Uani 1 1 d . . .
H52 H 1.0926 -0.3174 0.1335 0.031 Uiso 1 1 calc R . .
C53 C 1.1569(5) -0.2985(3) 0.2223(3) 0.0233(10) Uani 1 1 d . . .
C54 C 1.1046(5) -0.3575(3) 0.2683(3) 0.0244(10) Uani 1 1 d . . .
H54 H 1.0573 -0.3901 0.2525 0.029 Uiso 1 1 calc R . .
C55 C 1.1221(5) -0.3681(3) 0.3374(3) 0.0274(10) Uani 1 1 d . . .
H55 H 1.0828 -0.4061 0.3672 0.033 Uiso 1 1 calc R . .
C56 C 1.1975(5) -0.3230(3) 0.3628(3) 0.0239(9) Uani 1 1 d . . .
H56 H 1.2115 -0.3322 0.4093 0.029 Uiso 1 1 calc R . .
C57 C 1.2523(5) -0.2637(3) 0.3180(3) 0.0217(9) Uani 1 1 d . . .
C58 C 1.3279(5) -0.2141(3) 0.3421(2) 0.0244(10) Uani 1 1 d . . .
H58 H 1.3436 -0.2228 0.3884 0.029 Uiso 1 1 calc R . .
C59 C 1.3769(5) -0.1548(3) 0.2987(2) 0.0229(9) Uani 1 1 d . . .
H59 H 1.4259 -0.1240 0.3160 0.027 Uiso 1 1 calc R . .
C60 C 1.3548(5) -0.1382(3) 0.2263(2) 0.0206(9) Uani 1 1 d . . .
C61 C 1.2815(5) -0.1874(3) 0.2013(2) 0.0201(9) Uani 1 1 d . . .
C62 C 1.2330(5) -0.2507(3) 0.2471(2) 0.0204(9) Uani 1 1 d . . .
C63 C 0.6478(8) 0.8097(5) 0.4489(3) 0.0508(17) Uani 1 1 d . . .
H63A H 0.5712 0.8151 0.4175 0.076 Uiso 1 1 calc R . .
H63B H 0.7183 0.7580 0.4526 0.076 Uiso 1 1 calc R . .
H63C H 0.6941 0.8534 0.4332 0.076 Uiso 1 1 calc R . .
C64 C 0.3068(8) 0.4843(4) 0.5175(4) 0.0520(17) Uani 1 1 d . . .
H64A H 0.2588 0.5384 0.5237 0.062 Uiso 1 1 calc R . .
H64B H 0.3634 0.4911 0.4769 0.062 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 N3 1.887(4) . ?
Co1 N1 1.895(4) . ?
Co1 N4 1.898(4) . ?
Co1 N2 1.904(4) . ?
Co1 N9 1.973(4) . ?
Co1 Cl1 2.2241(13) . ?
Co2 N8 1.891(4) . ?
Co2 N7 1.894(4) . ?
Co2 N6 1.903(4) . ?
Co2 N5 1.910(4) . ?
Co2 N10 1.962(4) . ?
Co2 Cl2 2.2423(13) . ?
Cl3 C64 1.737(7) . ?
Cl4 C64 1.773(7) . ?
O1 N1 1.362(5) . ?
O2 N2 1.337(5) . ?
O3 N3 1.329(5) . ?
O4 N4 1.342(5) . ?
O5 N5 1.360(5) . ?
O6 N6 1.350(5) . ?
O7 N7 1.327(5) . ?
O8 N8 1.342(5) . ?
O9 C14 1.242(7) . ?
O10 C45 1.234(6) . ?
O13 C63 1.379(8) . ?
N1 C1 1.294(6) . ?
N2 C2 1.300(6) . ?
N3 C3 1.306(6) . ?
N4 C4 1.300(6) . ?
N5 C32 1.280(6) . ?
N6 C33 1.286(6) . ?
N7 C34 1.304(6) . ?
N8 C35 1.297(6) . ?
N9 C13 1.347(6) . ?
N9 C9 1.356(6) . ?
N10 C40 1.341(6) . ?
N10 C44 1.361(6) . ?
N11 C14 1.344(7) . ?
N11 C15 1.464(6) . ?
N12 C45 1.348(6) . ?
N12 C46 1.478(6) . ?
C1 C2 1.487(6) . ?
C1 C5 1.489(7) . ?
C2 C6 1.479(6) . ?
C3 C4 1.473(6) . ?
C3 C7 1.493(7) . ?
C4 C8 1.498(6) . ?
C9 C10 1.385(7) . ?
C10 C11 1.385(7) . ?
C11 C12 1.402(7) . ?
C11 C14 1.512(7) . ?
C12 C13 1.377(7) . ?
C15 C16 1.565(8) . ?
C16 C29 1.352(9) . ?
C16 C17 1.385(9) . ?
C17 C18 1.382(9) . ?
C18 C19 1.403(8) . ?
C19 C20 1.411(10) . ?
C19 C30 1.504(9) . ?
C20 C21 1.409(11) . ?
C21 C22 1.432(11) . ?
C22 C31 1.398(9) . ?
C22 C23 1.434(10) . ?
C23 C24 1.377(12) . ?
C24 C25 1.402(11) . ?
C25 C26 1.347(9) . ?
C26 C31 1.435(9) . ?
C26 C27 1.467(10) . ?
C27 C28 1.326(10) . ?
C28 C29 1.500(10) . ?
C29 C30 1.403(8) . ?
C30 C31 1.414(8) . ?
C32 C36 1.486(6) . ?
C32 C33 1.488(6) . ?
C33 C37 1.490(6) . ?
C34 C35 1.475(7) . ?
C34 C38 1.484(7) . ?
C35 C39 1.502(6) . ?
C40 C41 1.379(7) . ?
C41 C42 1.403(7) . ?
C42 C43 1.387(7) . ?
C42 C45 1.498(7) . ?
C43 C44 1.381(7) . ?
C46 C47 1.504(6) . ?
C47 C48 1.393(7) . ?
C47 C60 1.410(7) . ?
C48 C49 1.395(7) . ?
C49 C50 1.407(7) . ?
C50 C61 1.416(7) . ?
C50 C51 1.442(7) . ?
C51 C52 1.350(7) . ?
C52 C53 1.438(7) . ?
C53 C54 1.395(7) . ?
C53 C62 1.424(6) . ?
C54 C55 1.386(7) . ?
C55 C56 1.387(7) . ?
C56 C57 1.401(7) . ?
C57 C62 1.419(7) . ?
C57 C58 1.437(6) . ?
C58 C59 1.358(7) . ?
C59 C60 1.446(7) . ?
C60 C61 1.426(6) . ?
C61 C62 1.426(7) . ?

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
N3 Co1 N1 177.36(18) . . ?
N3 Co1 N4 82.12(17) . . ?
N1 Co1 N4 98.27(17) . . ?
N3 Co1 N2 98.07(17) . . ?
N1 Co1 N2 81.49(17) . . ?
N4 Co1 N2 178.85(17) . . ?
N3 Co1 N9 90.92(17) . . ?
N1 Co1 N9 91.69(17) . . ?
N4 Co1 N9 90.07(15) . . ?
N2 Co1 N9 91.07(16) . . ?
N3 Co1 Cl1 89.44(13) . . ?
N1 Co1 Cl1 87.96(12) . . ?
N4 Co1 Cl1 90.42(12) . . ?
N2 Co1 Cl1 88.44(12) . . ?
N9 Co1 Cl1 179.43(12) . . ?
N8 Co2 N7 82.18(17) . . ?
N8 Co2 N6 178.26(17) . . ?
N7 Co2 N6 98.66(17) . . ?
N8 Co2 N5 98.35(17) . . ?
N7 Co2 N5 179.02(17) . . ?
N6 Co2 N5 80.84(17) . . ?
N8 Co2 N10 91.47(16) . . ?
N7 Co2 N10 89.71(17) . . ?
N6 Co2 N10 90.06(16) . . ?
N5 Co2 N10 89.45(16) . . ?
N8 Co2 Cl2 89.57(12) . . ?
N7 Co2 Cl2 89.09(13) . . ?
N6 Co2 Cl2 88.92(12) . . ?
N5 Co2 Cl2 91.74(12) . . ?
N10 Co2 Cl2 178.29(12) . . ?
C1 N1 O1 119.7(4) . . ?
C1 N1 Co1 117.0(3) . . ?
O1 N1 Co1 123.3(3) . . ?
C2 N2 O2 120.8(4) . . ?
C2 N2 Co1 116.5(3) . . ?
O2 N2 Co1 122.5(3) . . ?
C3 N3 O3 121.1(4) . . ?
C3 N3 Co1 116.0(3) . . ?
O3 N3 Co1 122.9(3) . . ?
C4 N4 O4 121.9(4) . . ?
C4 N4 Co1 116.1(3) . . ?
O4 N4 Co1 121.9(3) . . ?
C32 N5 O5 119.7(4) . . ?
C32 N5 Co2 117.0(3) . . ?
O5 N5 Co2 123.1(3) . . ?
C33 N6 O6 121.6(4) . . ?
C33 N6 Co2 116.8(3) . . ?
O6 N6 Co2 121.6(3) . . ?
C34 N7 O7 122.1(4) . . ?
C34 N7 Co2 115.6(3) . . ?
O7 N7 Co2 122.2(3) . . ?
C35 N8 O8 122.0(4) . . ?
C35 N8 Co2 116.2(3) . . ?
O8 N8 Co2 121.8(3) . . ?
C13 N9 C9 118.1(4) . . ?
C13 N9 Co1 120.1(3) . . ?
C9 N9 Co1 121.8(3) . . ?
C40 N10 C44 118.1(4) . . ?
C40 N10 Co2 121.0(3) . . ?
C44 N10 Co2 120.9(3) . . ?
C14 N11 C15 123.8(5) . . ?
C45 N12 C46 123.6(4) . . ?
N1 C1 C2 112.5(4) . . ?
N1 C1 C5 124.1(4) . . ?
C2 C1 C5 123.4(4) . . ?
N2 C2 C6 125.1(5) . . ?
N2 C2 C1 112.4(4) . . ?
C6 C2 C1 122.4(4) . . ?
N3 C3 C4 113.1(4) . . ?
N3 C3 C7 121.2(4) . . ?
C4 C3 C7 125.7(4) . . ?
N4 C4 C3 112.7(4) . . ?
N4 C4 C8 123.7(4) . . ?
C3 C4 C8 123.6(4) . . ?
N9 C9 C10 121.9(5) . . ?
C9 C10 C11 120.1(5) . . ?
C10 C11 C12 117.8(5) . . ?
C10 C11 C14 120.0(5) . . ?
C12 C11 C14 122.1(5) . . ?
C13 C12 C11 119.3(5) . . ?
N9 C13 C12 122.9(5) . . ?
O9 C14 N11 124.4(5) . . ?
O9 C14 C11 119.4(5) . . ?
N11 C14 C11 116.2(5) . . ?
N11 C15 C16 109.6(5) . . ?
C29 C16 C17 116.3(6) . . ?
C29 C16 C15 122.6(6) . . ?
C17 C16 C15 121.0(6) . . ?
C18 C17 C16 125.6(6) . . ?
C17 C18 C19 119.6(6) . . ?
C18 C19 C20 121.3(7) . . ?
C18 C19 C30 116.0(6) . . ?
C20 C19 C30 122.8(6) . . ?
C21 C20 C19 119.2(8) . . ?
C20 C21 C22 118.3(7) . . ?
C31 C22 C21 123.7(7) . . ?
C31 C22 C23 117.9(7) . . ?
C21 C22 C23 118.5(6) . . ?
C24 C23 C22 121.0(7) . . ?
C23 C24 C25 120.7(7) . . ?
C26 C25 C24 119.4(8) . . ?
C25 C26 C31 122.0(7) . . ?
C25 C26 C27 124.2(7) . . ?
C31 C26 C27 113.8(6) . . ?
C28 C27 C26 125.6(7) . . ?
C27 C28 C29 121.5(6) . . ?
C16 C29 C30 123.9(6) . . ?
C16 C29 C28 123.3(6) . . ?
C30 C29 C28 112.8(6) . . ?
C29 C30 C31 126.0(6) . . ?
C29 C30 C19 118.5(5) . . ?
C31 C30 C19 115.4(6) . . ?
C22 C31 C30 120.6(7) . . ?
C22 C31 C26 119.1(6) . . ?
C30 C31 C26 120.3(6) . . ?
N5 C32 C36 124.9(4) . . ?
N5 C32 C33 112.2(4) . . ?
C36 C32 C33 122.8(4) . . ?
N6 C33 C32 112.8(4) . . ?
N6 C33 C37 124.7(4) . . ?
C32 C33 C37 122.4(4) . . ?
N7 C34 C35 113.0(4) . . ?
N7 C34 C38 122.3(5) . . ?
C35 C34 C38 124.6(4) . . ?
N8 C35 C34 112.8(4) . . ?
N8 C35 C39 124.7(4) . . ?
C34 C35 C39 122.4(4) . . ?
N10 C40 C41 122.6(4) . . ?
C40 C41 C42 119.6(4) . . ?
C43 C42 C41 117.7(4) . . ?
C43 C42 C45 118.7(4) . . ?
C41 C42 C45 123.3(4) . . ?
C44 C43 C42 119.8(4) . . ?
N10 C44 C43 122.2(4) . . ?
O10 C45 N12 124.3(4) . . ?
O10 C45 C42 119.8(4) . . ?
N12 C45 C42 115.8(4) . . ?
N12 C46 C47 109.8(4) . . ?
C48 C47 C60 119.3(4) . . ?
C48 C47 C46 118.8(4) . . ?
C60 C47 C46 121.9(4) . . ?
C47 C48 C49 121.9(5) . . ?
C48 C49 C50 120.0(5) . . ?
C49 C50 C61 119.0(4) . . ?
C49 C50 C51 121.5(5) . . ?
C61 C50 C51 119.4(5) . . ?
C52 C51 C50 120.8(5) . . ?
C51 C52 C53 121.5(4) . . ?
C54 C53 C62 119.1(4) . . ?
C54 C53 C52 122.3(4) . . ?
C62 C53 C52 118.5(5) . . ?
C55 C54 C53 120.8(4) . . ?
C54 C55 C56 121.1(5) . . ?
C55 C56 C57 119.5(5) . . ?
C56 C57 C62 120.3(4) . . ?
C56 C57 C58 121.4(4) . . ?
C62 C57 C58 118.3(4) . . ?
C59 C58 C57 121.4(4) . . ?
C58 C59 C60 121.6(4) . . ?
C47 C60 C61 119.4(4) . . ?
C47 C60 C59 122.7(4) . . ?
C61 C60 C59 117.9(4) . . ?
C50 C61 C60 120.4(4) . . ?
C50 C61 C62 119.5(4) . . ?
C60 C61 C62 120.2(4) . . ?
C57 C62 C53 119.1(4) . . ?
C57 C62 C61 120.6(4) . . ?
C53 C62 C61 120.2(4) . . ?
Cl3 C64 Cl4 111.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        70.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.474
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.115
_database_code_depnum_ccdc_archive 'CCDC 982938'
