# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_jmb1806
_database_code_depnum_ccdc_archive 'CCDC 1954971'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;University of Alberta
Canada
;
_audit_update_record             
;
2019-09-20 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT260_jmb1806             
;
PROBLEM: Large Average Ueq of Residue Including       N1S      0.156 Check 
RESPONSE: This alert relates to atoms of the co-crystallized
acetonitrile solvent and may be due to some unresolvable disorder.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
'2,6-Bis[1-(4-carboxyphenylimino)ethyl] pyridine cobalt chloride, 2,6-Bis[1-(4-carboxyphenylimino)ethyl] pyridine cobalt, acetonitrile solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C46 H38 Co N6 O8), C46 H36 Co N6 O8, 6(C2 H3 N), 4(Cl)'
_chemical_formula_sum            'C150 H130 Cl4 Co3 N24 O24'
_chemical_formula_weight         2971.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

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

_cell_length_a                   13.2673(3)
_cell_length_b                   66.3212(15)
_cell_length_c                   19.2434(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16932.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9459
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      72.55

_exptl_crystal_description       fragments
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             6156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.625
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.244
_exptl_absorpt_coefficient_mu    3.406
_shelx_estimated_absorpt_T_min   0.225
_shelx_estimated_absorpt_T_max   0.490
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0152
_exptl_absorpt_correction_T_max  0.1042
_exptl_absorpt_process_details   'SADABS (version 2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95826
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -80
_diffrn_reflns_limit_k_max       82
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.332
_diffrn_reflns_theta_max         78.960
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             15815
_reflns_number_gt                13322
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_max     0.928
_reflns_Friedel_fraction_full    0.988

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (version 2014/5)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+34.3199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.240(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15815
_refine_ls_number_parameters     937
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.51811(7) 0.66045(2) 0.70395(5) 0.0413(2) Uani 1 1 d . . . . .
Co2 Co 0.000000 0.500000 0.06733(7) 0.0368(3) Uani 1 2 d S T P . .
O21 O 0.0989(5) 0.71749(9) 0.8795(3) 0.088(2) Uani 1 1 d . . . . .
H21O H 0.061178 0.727283 0.888961 0.132 Uiso 1 1 calc R U . . .
O22 O 0.0605(7) 0.72586(10) 0.7718(3) 0.115(3) Uani 1 1 d . . . . .
O31 O 0.8857(5) 0.72570(8) 0.5133(3) 0.0778(16) Uani 1 1 d . . . . .
H31O H 0.924665 0.734986 0.500584 0.117 Uiso 1 1 calc R U . . .
O32 O 0.9445(7) 0.73340(10) 0.6159(3) 0.119(3) Uani 1 1 d . . . . .
O51 O 0.4145(5) 0.59096(7) 0.4011(3) 0.0806(17) Uani 1 1 d . . . . .
O52 O 0.2625(4) 0.60548(7) 0.3974(3) 0.0724(14) Uani 1 1 d . . . . .
H52O H 0.250001 0.596267 0.368692 0.109 Uiso 1 1 calc R U . . .
O61 O 0.7686(4) 0.60990(7) 1.0335(3) 0.0707(14) Uani 1 1 d . . . . .
O62 O 0.6170(5) 0.59594(8) 1.0263(3) 0.0862(18) Uani 1 1 d . . . . .
H62O H 0.640980 0.587978 1.055933 0.129 Uiso 1 1 calc R U . . .
O81 O -0.3968(4) 0.54960(9) -0.1641(4) 0.0886(18) Uani 1 1 d . . . . .
O82 O -0.4822(4) 0.54290(9) -0.0663(3) 0.0796(16) Uani 1 1 d . . . . .
H82O H -0.527359 0.549856 -0.085311 0.119 Uiso 1 1 calc R U . . .
O91 O 0.1340(4) 0.56328(7) 0.3927(3) 0.0646(13) Uani 1 1 d . . . . .
O92 O 0.2222(4) 0.57817(6) 0.3113(2) 0.0621(13) Uani 1 1 d . . . . .
N1 N 0.5273(4) 0.63243(6) 0.7061(3) 0.0431(11) Uani 1 1 d . . . . .
N2 N 0.3747(4) 0.65324(7) 0.7275(3) 0.0461(12) Uani 1 1 d . . . . .
N3 N 0.6639(4) 0.65689(7) 0.6804(3) 0.0445(12) Uani 1 1 d . . . . .
N4 N 0.5100(4) 0.68927(6) 0.7067(3) 0.0412(10) Uani 1 1 d . . . . .
N5 N 0.4780(4) 0.66736(7) 0.5990(3) 0.0425(11) Uani 1 1 d . . . . .
N6 N 0.5506(4) 0.66717(7) 0.8115(3) 0.0489(12) Uani 1 1 d . . . . .
N7 N 0.0385(3) 0.47252(6) 0.0633(3) 0.0406(10) Uani 1 1 d . . . . .
N8 N -0.1000(4) 0.48909(6) -0.0045(3) 0.0412(11) Uani 1 1 d . . . . .
N9 N 0.1106(4) 0.49820(6) 0.1453(3) 0.0417(11) Uani 1 1 d . . . . .
C11 C 0.6190(5) 0.62358(8) 0.6995(4) 0.0467(13) Uani 1 1 d . . . . .
C12 C 0.6277(6) 0.60305(9) 0.7054(4) 0.0590(16) Uani 1 1 d . . . . .
H12 H 0.691910 0.596820 0.701424 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5426(6) 0.59140(9) 0.7171(5) 0.068(2) Uani 1 1 d . . . . .
H13 H 0.547826 0.577185 0.722156 0.082 Uiso 1 1 calc R U . . .
C14 C 0.4505(6) 0.60086(9) 0.7214(4) 0.0608(19) Uani 1 1 d . . . . .
H14 H 0.391178 0.593072 0.727989 0.073 Uiso 1 1 calc R U . . .
C15 C 0.4437(5) 0.62135(8) 0.7162(3) 0.0471(14) Uani 1 1 d . . . . .
C16 C 0.8043(5) 0.63265(10) 0.6733(5) 0.069(2) Uani 1 1 d . . . . .
H16A H 0.829653 0.638969 0.630742 0.104 Uiso 1 1 calc R U . . .
H16B H 0.808642 0.617953 0.668950 0.104 Uiso 1 1 calc R U . . .
H16C H 0.845104 0.637083 0.712963 0.104 Uiso 1 1 calc R U . . .
C17 C 0.6971(5) 0.63866(8) 0.6846(3) 0.0454(14) Uani 1 1 d . . . . .
C18 C 0.3545(5) 0.63459(9) 0.7263(4) 0.0551(16) Uani 1 1 d . . . . .
C19 C 0.2514(6) 0.62556(11) 0.7345(5) 0.075(2) Uani 1 1 d . . . . .
H19A H 0.200393 0.636163 0.729878 0.113 Uiso 1 1 calc R U . . .
H19B H 0.245744 0.619278 0.780395 0.113 Uiso 1 1 calc R U . . .
H19C H 0.240729 0.615334 0.698423 0.113 Uiso 1 1 calc R U . . .
C21 C 0.3018(5) 0.66821(9) 0.7469(3) 0.0487(15) Uani 1 1 d . . . . .
C22 C 0.2895(5) 0.67214(10) 0.8180(3) 0.0571(17) Uani 1 1 d . . . . .
H22 H 0.324342 0.664272 0.851526 0.069 Uiso 1 1 calc R U . . .
C23 C 0.2266(6) 0.68746(10) 0.8388(4) 0.0620(18) Uani 1 1 d . . . . .
H23 H 0.219281 0.690242 0.886920 0.074 Uiso 1 1 calc R U . . .
C24 C 0.1737(6) 0.69894(10) 0.7909(4) 0.0563(17) Uani 1 1 d . . . . .
C25 C 0.1862(6) 0.69458(11) 0.7205(4) 0.067(2) Uani 1 1 d . . . . .
H25 H 0.149621 0.702079 0.686860 0.081 Uiso 1 1 calc R U . . .
C26 C 0.2510(6) 0.67952(9) 0.6990(4) 0.0619(17) Uani 1 1 d . . . . .
H26 H 0.260272 0.677024 0.650766 0.074 Uiso 1 1 calc R U . . .
C27 C 0.1051(7) 0.71537(11) 0.8111(4) 0.067(2) Uani 1 1 d . . . . .
C31 C 0.7265(5) 0.67296(8) 0.6573(3) 0.0447(14) Uani 1 1 d . . . . .
C32 C 0.7814(5) 0.68481(9) 0.7018(4) 0.0602(17) Uani 1 1 d . . . . .
H32 H 0.781192 0.681949 0.750194 0.072 Uiso 1 1 calc R U . . .
C33 C 0.8362(6) 0.70066(10) 0.6773(4) 0.066(2) Uani 1 1 d . . . . .
H33 H 0.875224 0.708552 0.708493 0.079 Uiso 1 1 calc R U . . .
C34 C 0.8356(6) 0.70542(9) 0.6061(4) 0.0541(16) Uani 1 1 d . . . . .
C35 C 0.7786(5) 0.69360(9) 0.5619(4) 0.0556(16) Uani 1 1 d . . . . .
H35 H 0.776903 0.696690 0.513684 0.067 Uiso 1 1 calc R U . . .
C36 C 0.7250(5) 0.67766(10) 0.5862(3) 0.0530(16) Uani 1 1 d . . . . .
H36 H 0.686355 0.669676 0.555012 0.064 Uiso 1 1 calc R U . . .
C37 C 0.8967(7) 0.72254(10) 0.5808(4) 0.065(2) Uani 1 1 d . . . . .
C41 C 0.4972(5) 0.69954(8) 0.6462(3) 0.0436(14) Uani 1 1 d . . . . .
C42 C 0.4928(5) 0.72037(9) 0.6462(4) 0.0522(16) Uani 1 1 d . . . . .
H42 H 0.484805 0.727593 0.603940 0.063 Uiso 1 1 calc R U . . .
C43 C 0.5002(5) 0.73059(8) 0.7091(4) 0.0582(18) Uani 1 1 d . . . . .
H43 H 0.497892 0.744904 0.709883 0.070 Uiso 1 1 calc R U . . .
C44 C 0.5108(5) 0.72007(10) 0.7697(4) 0.0552(17) Uani 1 1 d . . . . .
H44 H 0.513601 0.726959 0.812942 0.066 Uiso 1 1 calc R U . . .
C45 C 0.5174(5) 0.69903(9) 0.7672(3) 0.0454(14) Uani 1 1 d . . . . .
C46 C 0.4720(6) 0.69541(10) 0.5146(4) 0.0610(19) Uani 1 1 d . . . . .
H46A H 0.475720 0.684790 0.479308 0.092 Uiso 1 1 calc R U . . .
H46B H 0.527039 0.705049 0.507398 0.092 Uiso 1 1 calc R U . . .
H46C H 0.407238 0.702421 0.510842 0.092 Uiso 1 1 calc R U . . .
C47 C 0.4813(5) 0.68623(8) 0.5852(3) 0.0442(14) Uani 1 1 d . . . . .
C48 C 0.5356(5) 0.68571(9) 0.8278(3) 0.0509(15) Uani 1 1 d . . . . .
C49 C 0.5349(7) 0.69435(11) 0.8997(4) 0.071(2) Uani 1 1 d . . . . .
H49A H 0.545564 0.683524 0.933613 0.107 Uiso 1 1 calc R U . . .
H49B H 0.469772 0.700835 0.908587 0.107 Uiso 1 1 calc R U . . .
H49C H 0.588930 0.704349 0.904095 0.107 Uiso 1 1 calc R U . . .
C51 C 0.4496(5) 0.65257(8) 0.5497(3) 0.0478(14) Uani 1 1 d . . . . .
C52 C 0.5143(5) 0.63663(9) 0.5349(3) 0.0502(16) Uani 1 1 d . . . . .
H52 H 0.579349 0.636136 0.555506 0.060 Uiso 1 1 calc R U . . .
C53 C 0.4839(6) 0.62163(9) 0.4906(3) 0.0556(17) Uani 1 1 d . . . . .
H53 H 0.529627 0.611198 0.478391 0.067 Uiso 1 1 calc R U . . .
C54 C 0.3884(6) 0.62152(8) 0.4638(3) 0.0544(17) Uani 1 1 d . . . . .
C55 C 0.3225(6) 0.63707(10) 0.4791(4) 0.0582(17) Uani 1 1 d . . . . .
H55 H 0.256282 0.636985 0.460338 0.070 Uiso 1 1 calc R U . . .
C56 C 0.3530(6) 0.65281(10) 0.5219(4) 0.0557(17) Uani 1 1 d . . . . .
H56 H 0.308255 0.663598 0.532090 0.067 Uiso 1 1 calc R U . . .
C57 C 0.3562(7) 0.60413(10) 0.4175(4) 0.0611(19) Uani 1 1 d . . . . .
C61 C 0.5825(5) 0.65269(8) 0.8623(3) 0.0501(15) Uani 1 1 d . . . . .
C62 C 0.6785(6) 0.65398(10) 0.8901(4) 0.0629(18) Uani 1 1 d . . . . .
H62 H 0.721820 0.664796 0.877552 0.075 Uiso 1 1 calc R U . . .
C63 C 0.7109(6) 0.63939(10) 0.9363(4) 0.0641(19) Uani 1 1 d . . . . .
H63 H 0.777045 0.640188 0.954886 0.077 Uiso 1 1 calc R U . . .
C64 C 0.6492(5) 0.62378(10) 0.9557(4) 0.0568(17) Uani 1 1 d . . . . .
C65 C 0.5535(6) 0.62248(11) 0.9265(4) 0.0632(18) Uani 1 1 d . . . . .
H65 H 0.510414 0.611634 0.938990 0.076 Uiso 1 1 calc R U . . .
C66 C 0.5205(6) 0.63671(11) 0.8796(4) 0.0587(18) Uani 1 1 d . . . . .
H66 H 0.455542 0.635542 0.859287 0.070 Uiso 1 1 calc R U . . .
C67 C 0.6858(6) 0.60910(10) 1.0084(4) 0.0614(18) Uani 1 1 d . . . . .
C71 C -0.0082(5) 0.46021(8) 0.0168(3) 0.0416(13) Uani 1 1 d . . . . .
C72 C 0.0222(5) 0.44046(9) 0.0095(4) 0.0532(16) Uani 1 1 d . . . . .
H72 H -0.011892 0.431700 -0.021711 0.064 Uiso 1 1 calc R U . . .
C73 C 0.1026(5) 0.43359(8) 0.0479(4) 0.0557(17) Uani 1 1 d . . . . .
H73 H 0.125323 0.420090 0.042679 0.067 Uiso 1 1 calc R U . . .
C74 C 0.1501(5) 0.44630(9) 0.0939(4) 0.0530(16) Uani 1 1 d . . . . .
H74 H 0.205655 0.441636 0.120549 0.064 Uiso 1 1 calc R U . . .
C75 C 0.1166(4) 0.46578(8) 0.1009(3) 0.0405(13) Uani 1 1 d . . . . .
C76 C -0.0900(5) 0.47056(8) -0.0202(3) 0.0454(14) Uani 1 1 d . . . . .
C77 C -0.1541(6) 0.45912(10) -0.0708(5) 0.070(2) Uani 1 1 d . . . . .
H77A H -0.192763 0.468639 -0.099154 0.106 Uiso 1 1 calc R U . . .
H77B H -0.200462 0.450315 -0.045303 0.106 Uiso 1 1 calc R U . . .
H77C H -0.110848 0.450934 -0.100929 0.106 Uiso 1 1 calc R U . . .
C78 C 0.1564(5) 0.48125(8) 0.1491(3) 0.0458(14) Uani 1 1 d . . . . .
C79 C 0.2424(6) 0.47564(10) 0.1956(5) 0.068(2) Uani 1 1 d . . . . .
H79A H 0.271309 0.487867 0.216065 0.101 Uiso 1 1 calc R U . . .
H79B H 0.294096 0.468622 0.168416 0.101 Uiso 1 1 calc R U . . .
H79C H 0.218033 0.466759 0.232640 0.101 Uiso 1 1 calc R U . . .
C81 C -0.1780(5) 0.50136(8) -0.0323(3) 0.0466(14) Uani 1 1 d . . . . .
C82 C -0.1579(6) 0.51387(10) -0.0883(4) 0.0559(17) Uani 1 1 d . . . . .
H82 H -0.093383 0.513665 -0.109633 0.067 Uiso 1 1 calc R U . . .
C83 C -0.2319(6) 0.52666(10) -0.1130(4) 0.0629(18) Uani 1 1 d . . . . .
H83 H -0.218690 0.535140 -0.151722 0.075 Uiso 1 1 calc R U . . .
C84 C -0.3259(6) 0.52706(9) -0.0809(4) 0.0602(18) Uani 1 1 d . . . . .
C85 C -0.3457(6) 0.51454(11) -0.0256(4) 0.0630(18) Uani 1 1 d . . . . .
H85 H -0.409868 0.514886 -0.003751 0.076 Uiso 1 1 calc R U . . .
C86 C -0.2723(5) 0.50147(10) -0.0016(4) 0.0620(18) Uani 1 1 d . . . . .
H86 H -0.286561 0.492591 0.035819 0.074 Uiso 1 1 calc R U . . .
C87 C -0.4043(7) 0.54121(11) -0.1090(5) 0.070(2) Uani 1 1 d . . . . .
C91 C 0.1321(4) 0.51401(7) 0.1933(3) 0.0409(13) Uani 1 1 d . . . . .
C92 C 0.1580(5) 0.53294(8) 0.1691(4) 0.0470(14) Uani 1 1 d . . . . .
H92 H 0.164918 0.535109 0.120557 0.056 Uiso 1 1 calc R U . . .
C93 C 0.1738(4) 0.54876(8) 0.2145(3) 0.0457(14) Uani 1 1 d . . . . .
H93 H 0.195555 0.561442 0.197194 0.055 Uiso 1 1 calc R U . . .
C94 C 0.1580(4) 0.54623(8) 0.2854(3) 0.0436(13) Uani 1 1 d . . . . .
C95 C 0.1321(5) 0.52718(9) 0.3095(4) 0.0481(14) Uani 1 1 d . . . . .
H95 H 0.122354 0.525187 0.357961 0.058 Uiso 1 1 calc R U . . .
C96 C 0.1204(5) 0.51118(8) 0.2652(3) 0.0460(14) Uani 1 1 d . . . . .
H96 H 0.104370 0.498217 0.283065 0.055 Uiso 1 1 calc R U . . .
C97 C 0.1724(5) 0.56361(9) 0.3337(4) 0.0507(15) Uani 1 1 d . . . . .
Cl1 Cl 0.63765(13) 0.57634(2) 1.16420(10) 0.0629(4) Uani 1 1 d . . . . .
Cl2 Cl 1.03035(14) 0.75123(3) 0.44058(10) 0.0670(5) Uani 1 1 d . . . . .
N1S N 0.2042(10) 0.5788(2) 0.0774(7) 0.181(6) Uani 1 1 d . . . . .
N2S N 1.2023(10) 0.70128(19) 0.5294(6) 0.143(5) Uani 1 1 d . . . . .
N3S N 0.7935(9) 0.70319(16) 0.8714(6) 0.128(4) Uani 1 1 d . . . . .
C1S C 0.3805(10) 0.5871(3) 0.0453(7) 0.177(7) Uani 1 1 d . . . . .
H1SA H 0.380178 0.597251 0.008415 0.213 Uiso 1 1 calc R U . . .
H1SB H 0.415584 0.574969 0.028982 0.213 Uiso 1 1 calc R U . . .
H1SC H 0.415201 0.592462 0.086265 0.213 Uiso 1 1 calc R U . . .
C2S C 0.2799(9) 0.5821(2) 0.0632(6) 0.111(4) Uani 1 1 d . . . . .
C3S C 1.2010(10) 0.73778(17) 0.5775(8) 0.134(5) Uani 1 1 d . . . . .
H3SA H 1.132004 0.741332 0.590867 0.161 Uiso 1 1 calc R U . . .
H3SB H 1.225175 0.747267 0.542170 0.161 Uiso 1 1 calc R U . . .
H3SC H 1.244922 0.738437 0.618358 0.161 Uiso 1 1 calc R U . . .
C4S C 1.2024(9) 0.7176(2) 0.5495(7) 0.112(4) Uani 1 1 d . . . . .
C5S C 0.7707(11) 0.74006(18) 0.8322(10) 0.165(7) Uani 1 1 d . . . . .
H5SA H 0.714722 0.746037 0.858357 0.198 Uiso 1 1 calc R U . . .
H5SB H 0.755319 0.740451 0.782449 0.198 Uiso 1 1 calc R U . . .
H5SC H 0.832470 0.747719 0.841265 0.198 Uiso 1 1 calc R U . . .
C6S C 0.7846(9) 0.71951(19) 0.8537(7) 0.111(4) 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
Co1 N1 1.863(4) . ?
Co1 N4 1.915(4) . ?
Co1 N3 2.000(5) . ?
Co1 N2 2.014(5) . ?
Co1 N5 2.138(5) . ?
Co1 N6 2.160(5) . ?
Co2 N7 1.894(4) 2_565 ?
Co2 N7 1.894(4) . ?
Co2 N8 2.049(5) . ?
Co2 N8 2.049(5) 2_565 ?
Co2 N9 2.102(5) . ?
Co2 N9 2.102(5) 2_565 ?
O21 C27 1.328(9) . ?
O22 C27 1.185(9) . ?
O31 C37 1.324(9) . ?
O32 C37 1.174(9) . ?
O51 C57 1.209(9) . ?
O52 C57 1.305(9) . ?
O61 C67 1.202(9) . ?
O62 C67 1.309(9) . ?
O81 C87 1.202(10) . ?
O82 C87 1.324(11) . ?
O91 C97 1.245(8) . ?
O92 C97 1.247(7) . ?
N1 C15 1.344(7) . ?
N1 C11 1.357(8) . ?
N2 C18 1.266(7) . ?
N2 C21 1.435(8) . ?
N3 C17 1.289(7) . ?
N3 C31 1.422(7) . ?
N4 C45 1.337(8) . ?
N4 C41 1.360(8) . ?
N5 C47 1.280(7) . ?
N5 C51 1.416(7) . ?
N6 C48 1.284(7) . ?
N6 C61 1.435(8) . ?
N7 C75 1.341(7) . ?
N7 C71 1.361(7) . ?
N8 C76 1.273(7) . ?
N8 C81 1.420(8) . ?
N9 C78 1.280(7) . ?
N9 C91 1.426(7) . ?
C11 C12 1.371(8) . ?
C11 C17 1.469(8) . ?
C12 C13 1.386(10) . ?
C13 C14 1.376(10) . ?
C14 C15 1.366(8) . ?
C15 C18 1.486(9) . ?
C16 C17 1.493(9) . ?
C18 C19 1.502(10) . ?
C21 C26 1.367(9) . ?
C21 C22 1.402(9) . ?
C22 C23 1.374(9) . ?
C23 C24 1.386(10) . ?
C24 C25 1.394(10) . ?
C24 C27 1.472(10) . ?
C25 C26 1.381(10) . ?
C31 C32 1.372(9) . ?
C31 C36 1.404(9) . ?
C32 C33 1.363(9) . ?
C33 C34 1.405(10) . ?
C34 C35 1.383(9) . ?
C34 C37 1.478(9) . ?
C35 C36 1.357(9) . ?
C41 C42 1.383(8) . ?
C41 C47 1.483(8) . ?
C42 C43 1.390(10) . ?
C43 C44 1.366(10) . ?
C44 C45 1.399(8) . ?
C45 C48 1.482(9) . ?
C46 C47 1.494(9) . ?
C48 C49 1.499(9) . ?
C51 C56 1.389(9) . ?
C51 C52 1.391(9) . ?
C52 C53 1.371(9) . ?
C53 C54 1.368(10) . ?
C54 C55 1.383(10) . ?
C54 C57 1.519(9) . ?
C55 C56 1.390(9) . ?
C61 C66 1.382(9) . ?
C61 C62 1.385(10) . ?
C62 C63 1.382(9) . ?
C63 C64 1.371(10) . ?
C64 C65 1.391(10) . ?
C64 C67 1.488(10) . ?
C65 C66 1.376(10) . ?
C71 C72 1.378(8) . ?
C71 C76 1.468(9) . ?
C72 C73 1.376(10) . ?
C73 C74 1.374(9) . ?
C74 C75 1.373(8) . ?
C75 C78 1.481(8) . ?
C76 C77 1.498(9) . ?
C78 C79 1.496(9) . ?
C81 C86 1.383(10) . ?
C81 C82 1.385(9) . ?
C82 C83 1.382(10) . ?
C83 C84 1.391(11) . ?
C84 C85 1.376(11) . ?
C84 C87 1.501(10) . ?
C85 C86 1.383(10) . ?
C91 C92 1.382(7) . ?
C91 C96 1.405(9) . ?
C92 C93 1.381(8) . ?
C93 C94 1.391(9) . ?
C94 C95 1.389(8) . ?
C94 C97 1.493(8) . ?
C95 C96 1.370(8) . ?
N1S C2S 1.061(13) . ?
N2S C4S 1.149(15) . ?
N3S C6S 1.140(14) . ?
C1S C2S 1.418(16) . ?
C3S C4S 1.442(17) . ?
C5S C6S 1.436(16) . ?

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 Co1 N4 177.1(3) . . ?
N1 Co1 N3 79.9(2) . . ?
N4 Co1 N3 100.3(2) . . ?
N1 Co1 N2 79.6(2) . . ?
N4 Co1 N2 100.2(2) . . ?
N3 Co1 N2 159.48(19) . . ?
N1 Co1 N5 104.5(2) . . ?
N4 Co1 N5 78.3(2) . . ?
N3 Co1 N5 93.0(2) . . ?
N2 Co1 N5 91.7(2) . . ?
N1 Co1 N6 99.9(2) . . ?
N4 Co1 N6 77.2(2) . . ?
N3 Co1 N6 92.8(2) . . ?
N2 Co1 N6 91.2(2) . . ?
N5 Co1 N6 155.52(18) . . ?
N7 Co2 N7 175.4(3) 2_565 . ?
N7 Co2 N8 97.92(19) 2_565 . ?
N7 Co2 N8 78.9(2) . . ?
N7 Co2 N8 78.9(2) 2_565 2_565 ?
N7 Co2 N8 97.93(19) . 2_565 ?
N8 Co2 N8 95.1(3) . 2_565 ?
N7 Co2 N9 105.77(19) 2_565 . ?
N7 Co2 N9 77.65(19) . . ?
N8 Co2 N9 156.06(17) . . ?
N8 Co2 N9 92.84(19) 2_565 . ?
N7 Co2 N9 77.65(19) 2_565 2_565 ?
N7 Co2 N9 105.76(19) . 2_565 ?
N8 Co2 N9 92.84(19) . 2_565 ?
N8 Co2 N9 156.06(17) 2_565 2_565 ?
N9 Co2 N9 88.9(3) . 2_565 ?
C15 N1 C11 121.1(5) . . ?
C15 N1 Co1 119.7(4) . . ?
C11 N1 Co1 119.2(4) . . ?
C18 N2 C21 122.6(6) . . ?
C18 N2 Co1 115.3(5) . . ?
C21 N2 Co1 122.1(4) . . ?
C17 N3 C31 121.5(5) . . ?
C17 N3 Co1 115.3(4) . . ?
C31 N3 Co1 123.1(4) . . ?
C45 N4 C41 120.9(4) . . ?
C45 N4 Co1 120.2(4) . . ?
C41 N4 Co1 118.9(4) . . ?
C47 N5 C51 123.2(5) . . ?
C47 N5 Co1 113.4(4) . . ?
C51 N5 Co1 123.4(4) . . ?
C48 N6 C61 121.3(5) . . ?
C48 N6 Co1 113.6(4) . . ?
C61 N6 Co1 125.0(4) . . ?
C75 N7 C71 120.5(5) . . ?
C75 N7 Co2 120.5(4) . . ?
C71 N7 Co2 118.8(4) . . ?
C76 N8 C81 122.7(5) . . ?
C76 N8 Co2 115.7(4) . . ?
C81 N8 Co2 121.6(3) . . ?
C78 N9 C91 120.9(5) . . ?
C78 N9 Co2 115.0(4) . . ?
C91 N9 Co2 124.1(3) . . ?
N1 C11 C12 119.8(6) . . ?
N1 C11 C17 110.9(5) . . ?
C12 C11 C17 129.3(6) . . ?
C11 C12 C13 119.9(6) . . ?
C14 C13 C12 118.6(6) . . ?
C15 C14 C13 120.5(6) . . ?
N1 C15 C14 120.0(6) . . ?
N1 C15 C18 110.7(5) . . ?
C14 C15 C18 129.1(6) . . ?
N3 C17 C11 114.2(5) . . ?
N3 C17 C16 124.5(6) . . ?
C11 C17 C16 121.3(5) . . ?
N2 C18 C15 114.3(6) . . ?
N2 C18 C19 125.5(7) . . ?
C15 C18 C19 120.2(5) . . ?
C26 C21 C22 120.0(6) . . ?
C26 C21 N2 122.4(6) . . ?
C22 C21 N2 117.4(6) . . ?
C23 C22 C21 119.5(6) . . ?
C22 C23 C24 121.3(7) . . ?
C23 C24 C25 118.1(6) . . ?
C23 C24 C27 123.0(7) . . ?
C25 C24 C27 118.9(6) . . ?
C26 C25 C24 121.0(6) . . ?
C21 C26 C25 120.1(7) . . ?
O22 C27 O21 122.6(7) . . ?
O22 C27 C24 125.1(7) . . ?
O21 C27 C24 112.2(6) . . ?
C32 C31 C36 119.3(6) . . ?
C32 C31 N3 123.0(6) . . ?
C36 C31 N3 117.5(5) . . ?
C33 C32 C31 120.6(7) . . ?
C32 C33 C34 120.5(6) . . ?
C35 C34 C33 118.4(6) . . ?
C35 C34 C37 122.2(6) . . ?
C33 C34 C37 119.4(6) . . ?
C36 C35 C34 121.1(7) . . ?
C35 C36 C31 120.1(6) . . ?
O32 C37 O31 121.9(7) . . ?
O32 C37 C34 125.3(7) . . ?
O31 C37 C34 112.6(6) . . ?
N4 C41 C42 120.3(6) . . ?
N4 C41 C47 113.4(4) . . ?
C42 C41 C47 126.1(5) . . ?
C41 C42 C43 119.0(6) . . ?
C44 C43 C42 120.1(5) . . ?
C43 C44 C45 119.1(6) . . ?
N4 C45 C44 120.5(6) . . ?
N4 C45 C48 114.1(5) . . ?
C44 C45 C48 125.3(6) . . ?
N5 C47 C41 115.0(5) . . ?
N5 C47 C46 125.8(6) . . ?
C41 C47 C46 119.2(5) . . ?
N6 C48 C45 113.8(6) . . ?
N6 C48 C49 126.3(6) . . ?
C45 C48 C49 119.8(5) . . ?
C56 C51 C52 120.0(6) . . ?
C56 C51 N5 119.7(6) . . ?
C52 C51 N5 119.9(6) . . ?
C53 C52 C51 119.8(6) . . ?
C54 C53 C52 120.7(7) . . ?
C53 C54 C55 120.1(6) . . ?
C53 C54 C57 119.0(6) . . ?
C55 C54 C57 120.9(7) . . ?
C54 C55 C56 120.1(7) . . ?
C51 C56 C55 119.2(6) . . ?
O51 C57 O52 125.5(7) . . ?
O51 C57 C54 121.5(7) . . ?
O52 C57 C54 112.9(7) . . ?
C66 C61 C62 120.1(6) . . ?
C66 C61 N6 120.2(6) . . ?
C62 C61 N6 119.6(6) . . ?
C63 C62 C61 119.4(7) . . ?
C64 C63 C62 121.2(7) . . ?
C63 C64 C65 118.8(6) . . ?
C63 C64 C67 119.0(7) . . ?
C65 C64 C67 122.2(7) . . ?
C66 C65 C64 120.8(7) . . ?
C65 C66 C61 119.6(7) . . ?
O61 C67 O62 124.1(7) . . ?
O61 C67 C64 123.0(7) . . ?
O62 C67 C64 112.8(7) . . ?
N7 C71 C72 120.3(6) . . ?
N7 C71 C76 112.0(5) . . ?
C72 C71 C76 127.7(6) . . ?
C73 C72 C71 119.2(6) . . ?
C74 C73 C72 119.9(5) . . ?
C75 C74 C73 119.5(6) . . ?
N7 C75 C74 120.7(6) . . ?
N7 C75 C78 112.5(5) . . ?
C74 C75 C78 126.8(5) . . ?
N8 C76 C71 114.5(5) . . ?
N8 C76 C77 125.7(6) . . ?
C71 C76 C77 119.8(5) . . ?
N9 C78 C75 113.8(5) . . ?
N9 C78 C79 127.9(6) . . ?
C75 C78 C79 118.3(5) . . ?
C86 C81 C82 120.2(6) . . ?
C86 C81 N8 120.0(6) . . ?
C82 C81 N8 119.7(6) . . ?
C83 C82 C81 119.9(7) . . ?
C82 C83 C84 119.7(7) . . ?
C85 C84 C83 120.2(7) . . ?
C85 C84 C87 121.5(8) . . ?
C83 C84 C87 118.3(7) . . ?
C84 C85 C86 120.1(7) . . ?
C85 C86 C81 119.9(7) . . ?
O81 C87 O82 124.9(7) . . ?
O81 C87 C84 123.3(9) . . ?
O82 C87 C84 111.8(7) . . ?
C92 C91 C96 118.7(5) . . ?
C92 C91 N9 120.0(6) . . ?
C96 C91 N9 121.2(5) . . ?
C93 C92 C91 121.0(6) . . ?
C92 C93 C94 120.4(5) . . ?
C95 C94 C93 118.3(5) . . ?
C95 C94 C97 121.7(6) . . ?
C93 C94 C97 119.9(5) . . ?
C96 C95 C94 121.6(6) . . ?
C95 C96 C91 119.8(5) . . ?
O91 C97 O92 123.1(6) . . ?
O91 C97 C94 120.1(6) . . ?
O92 C97 C94 116.8(6) . . ?
N1S C2S C1S 178(2) . . ?
N2S C4S C3S 177.6(15) . . ?
N3S C6S C5S 178.5(16) . . ?

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
N3 Co1 N1 C15 -175.3(5) . . . . ?
N2 Co1 N1 C15 4.2(5) . . . . ?
N5 Co1 N1 C15 -84.8(5) . . . . ?
N6 Co1 N1 C15 93.6(5) . . . . ?
N3 Co1 N1 C11 6.8(5) . . . . ?
N2 Co1 N1 C11 -173.8(5) . . . . ?
N5 Co1 N1 C11 97.2(5) . . . . ?
N6 Co1 N1 C11 -84.4(5) . . . . ?
N8 Co2 N7 C75 177.7(5) . . . . ?
N8 Co2 N7 C75 84.0(5) 2_565 . . . ?
N9 Co2 N7 C75 -7.2(4) . . . . ?
N9 Co2 N7 C75 -92.5(5) 2_565 . . . ?
N8 Co2 N7 C71 4.0(4) . . . . ?
N8 Co2 N7 C71 -89.7(4) 2_565 . . . ?
N9 Co2 N7 C71 179.1(5) . . . . ?
N9 Co2 N7 C71 93.8(4) 2_565 . . . ?
C15 N1 C11 C12 -2.0(10) . . . . ?
Co1 N1 C11 C12 175.9(5) . . . . ?
C15 N1 C11 C17 176.4(5) . . . . ?
Co1 N1 C11 C17 -5.7(7) . . . . ?
N1 C11 C12 C13 0.8(11) . . . . ?
C17 C11 C12 C13 -177.3(7) . . . . ?
C11 C12 C13 C14 1.2(12) . . . . ?
C12 C13 C14 C15 -1.9(12) . . . . ?
C11 N1 C15 C14 1.3(10) . . . . ?
Co1 N1 C15 C14 -176.6(5) . . . . ?
C11 N1 C15 C18 176.3(6) . . . . ?
Co1 N1 C15 C18 -1.7(7) . . . . ?
C13 C14 C15 N1 0.7(11) . . . . ?
C13 C14 C15 C18 -173.2(7) . . . . ?
C31 N3 C17 C11 -171.7(5) . . . . ?
Co1 N3 C17 C11 5.5(7) . . . . ?
C31 N3 C17 C16 6.5(9) . . . . ?
Co1 N3 C17 C16 -176.3(5) . . . . ?
N1 C11 C17 N3 -0.3(8) . . . . ?
C12 C11 C17 N3 178.0(7) . . . . ?
N1 C11 C17 C16 -178.5(6) . . . . ?
C12 C11 C17 C16 -0.3(11) . . . . ?
C21 N2 C18 C15 -170.5(6) . . . . ?
Co1 N2 C18 C15 7.2(8) . . . . ?
C21 N2 C18 C19 9.1(11) . . . . ?
Co1 N2 C18 C19 -173.2(6) . . . . ?
N1 C15 C18 N2 -3.9(8) . . . . ?
C14 C15 C18 N2 170.5(7) . . . . ?
N1 C15 C18 C19 176.5(7) . . . . ?
C14 C15 C18 C19 -9.1(12) . . . . ?
C18 N2 C21 C26 -100.6(8) . . . . ?
Co1 N2 C21 C26 81.8(7) . . . . ?
C18 N2 C21 C22 84.4(8) . . . . ?
Co1 N2 C21 C22 -93.2(6) . . . . ?
C26 C21 C22 C23 -0.3(11) . . . . ?
N2 C21 C22 C23 174.8(6) . . . . ?
C21 C22 C23 C24 1.1(12) . . . . ?
C22 C23 C24 C25 -0.2(12) . . . . ?
C22 C23 C24 C27 179.5(7) . . . . ?
C23 C24 C25 C26 -1.3(12) . . . . ?
C27 C24 C25 C26 178.9(7) . . . . ?
C22 C21 C26 C25 -1.1(11) . . . . ?
N2 C21 C26 C25 -176.0(7) . . . . ?
C24 C25 C26 C21 2.0(12) . . . . ?
C23 C24 C27 O22 178.0(9) . . . . ?
C25 C24 C27 O22 -2.2(14) . . . . ?
C23 C24 C27 O21 -1.3(12) . . . . ?
C25 C24 C27 O21 178.5(8) . . . . ?
C17 N3 C31 C32 -92.5(8) . . . . ?
Co1 N3 C31 C32 90.5(7) . . . . ?
C17 N3 C31 C36 92.5(7) . . . . ?
Co1 N3 C31 C36 -84.5(6) . . . . ?
C36 C31 C32 C33 -1.8(11) . . . . ?
N3 C31 C32 C33 -176.7(7) . . . . ?
C31 C32 C33 C34 1.5(12) . . . . ?
C32 C33 C34 C35 -0.3(12) . . . . ?
C32 C33 C34 C37 -179.3(7) . . . . ?
C33 C34 C35 C36 -0.5(11) . . . . ?
C37 C34 C35 C36 178.4(7) . . . . ?
C34 C35 C36 C31 0.2(11) . . . . ?
C32 C31 C36 C35 0.9(10) . . . . ?
N3 C31 C36 C35 176.1(6) . . . . ?
C35 C34 C37 O32 178.0(9) . . . . ?
C33 C34 C37 O32 -3.0(13) . . . . ?
C35 C34 C37 O31 3.4(11) . . . . ?
C33 C34 C37 O31 -177.6(7) . . . . ?
C45 N4 C41 C42 0.7(9) . . . . ?
Co1 N4 C41 C42 -178.9(5) . . . . ?
C45 N4 C41 C47 -174.8(6) . . . . ?
Co1 N4 C41 C47 5.5(7) . . . . ?
N4 C41 C42 C43 -0.9(10) . . . . ?
C47 C41 C42 C43 174.1(6) . . . . ?
C41 C42 C43 C44 -0.6(11) . . . . ?
C42 C43 C44 C45 2.1(11) . . . . ?
C41 N4 C45 C44 0.9(9) . . . . ?
Co1 N4 C45 C44 -179.5(5) . . . . ?
C41 N4 C45 C48 -177.5(6) . . . . ?
Co1 N4 C45 C48 2.1(7) . . . . ?
C43 C44 C45 N4 -2.3(10) . . . . ?
C43 C44 C45 C48 175.9(7) . . . . ?
C51 N5 C47 C41 170.9(6) . . . . ?
Co1 N5 C47 C41 -8.5(7) . . . . ?
C51 N5 C47 C46 -10.0(10) . . . . ?
Co1 N5 C47 C46 170.7(6) . . . . ?
N4 C41 C47 N5 2.7(8) . . . . ?
C42 C41 C47 N5 -172.6(7) . . . . ?
N4 C41 C47 C46 -176.6(6) . . . . ?
C42 C41 C47 C46 8.2(10) . . . . ?
C61 N6 C48 C45 171.6(6) . . . . ?
Co1 N6 C48 C45 -10.5(7) . . . . ?
C61 N6 C48 C49 -8.5(11) . . . . ?
Co1 N6 C48 C49 169.4(7) . . . . ?
N4 C45 C48 N6 6.2(9) . . . . ?
C44 C45 C48 N6 -172.1(7) . . . . ?
N4 C45 C48 C49 -173.7(7) . . . . ?
C44 C45 C48 C49 8.0(11) . . . . ?
C47 N5 C51 C56 -62.9(9) . . . . ?
Co1 N5 C51 C56 116.4(6) . . . . ?
C47 N5 C51 C52 124.1(7) . . . . ?
Co1 N5 C51 C52 -56.6(7) . . . . ?
C56 C51 C52 C53 2.7(10) . . . . ?
N5 C51 C52 C53 175.8(6) . . . . ?
C51 C52 C53 C54 -3.8(10) . . . . ?
C52 C53 C54 C55 2.6(10) . . . . ?
C52 C53 C54 C57 -177.3(6) . . . . ?
C53 C54 C55 C56 -0.2(10) . . . . ?
C57 C54 C55 C56 179.6(6) . . . . ?
C52 C51 C56 C55 -0.4(10) . . . . ?
N5 C51 C56 C55 -173.5(6) . . . . ?
C54 C55 C56 C51 -0.8(10) . . . . ?
C53 C54 C57 O51 -3.8(10) . . . . ?
C55 C54 C57 O51 176.4(7) . . . . ?
C53 C54 C57 O52 177.8(6) . . . . ?
C55 C54 C57 O52 -2.0(9) . . . . ?
C48 N6 C61 C66 115.9(8) . . . . ?
Co1 N6 C61 C66 -61.8(8) . . . . ?
C48 N6 C61 C62 -68.9(9) . . . . ?
Co1 N6 C61 C62 113.4(6) . . . . ?
C66 C61 C62 C63 -1.3(11) . . . . ?
N6 C61 C62 C63 -176.6(7) . . . . ?
C61 C62 C63 C64 -0.8(12) . . . . ?
C62 C63 C64 C65 1.9(12) . . . . ?
C62 C63 C64 C67 -176.8(7) . . . . ?
C63 C64 C65 C66 -0.9(11) . . . . ?
C67 C64 C65 C66 177.7(7) . . . . ?
C64 C65 C66 C61 -1.2(11) . . . . ?
C62 C61 C66 C65 2.3(11) . . . . ?
N6 C61 C66 C65 177.5(6) . . . . ?
C63 C64 C67 O61 -2.2(12) . . . . ?
C65 C64 C67 O61 179.2(8) . . . . ?
C63 C64 C67 O62 174.9(7) . . . . ?
C65 C64 C67 O62 -3.7(10) . . . . ?
C75 N7 C71 C72 2.3(9) . . . . ?
Co2 N7 C71 C72 176.0(5) . . . . ?
C75 N7 C71 C76 -178.6(5) . . . . ?
Co2 N7 C71 C76 -4.9(7) . . . . ?
N7 C71 C72 C73 -2.5(10) . . . . ?
C76 C71 C72 C73 178.5(6) . . . . ?
C71 C72 C73 C74 1.3(11) . . . . ?
C72 C73 C74 C75 0.0(11) . . . . ?
C71 N7 C75 C74 -0.9(9) . . . . ?
Co2 N7 C75 C74 -174.5(5) . . . . ?
C71 N7 C75 C78 -179.4(5) . . . . ?
Co2 N7 C75 C78 7.0(7) . . . . ?
C73 C74 C75 N7 -0.2(10) . . . . ?
C73 C74 C75 C78 178.0(6) . . . . ?
C81 N8 C76 C71 -176.9(5) . . . . ?
Co2 N8 C76 C71 0.4(7) . . . . ?
C81 N8 C76 C77 2.3(10) . . . . ?
Co2 N8 C76 C77 179.6(6) . . . . ?
N7 C71 C76 N8 2.7(8) . . . . ?
C72 C71 C76 N8 -178.2(6) . . . . ?
N7 C71 C76 C77 -176.5(6) . . . . ?
C72 C71 C76 C77 2.5(10) . . . . ?
C91 N9 C78 C75 173.1(5) . . . . ?
Co2 N9 C78 C75 -4.3(7) . . . . ?
C91 N9 C78 C79 -6.7(10) . . . . ?
Co2 N9 C78 C79 175.9(6) . . . . ?
N7 C75 C78 N9 -1.2(8) . . . . ?
C74 C75 C78 N9 -179.5(6) . . . . ?
N7 C75 C78 C79 178.6(6) . . . . ?
C74 C75 C78 C79 0.3(10) . . . . ?
C76 N8 C81 C86 84.5(8) . . . . ?
Co2 N8 C81 C86 -92.6(6) . . . . ?
C76 N8 C81 C82 -98.4(7) . . . . ?
Co2 N8 C81 C82 84.5(7) . . . . ?
C86 C81 C82 C83 0.7(10) . . . . ?
N8 C81 C82 C83 -176.4(6) . . . . ?
C81 C82 C83 C84 0.8(10) . . . . ?
C82 C83 C84 C85 -1.1(11) . . . . ?
C82 C83 C84 C87 179.7(6) . . . . ?
C83 C84 C85 C86 -0.2(11) . . . . ?
C87 C84 C85 C86 179.1(7) . . . . ?
C84 C85 C86 C81 1.6(11) . . . . ?
C82 C81 C86 C85 -1.9(10) . . . . ?
N8 C81 C86 C85 175.2(6) . . . . ?
C85 C84 C87 O81 -166.1(8) . . . . ?
C83 C84 C87 O81 13.2(11) . . . . ?
C85 C84 C87 O82 12.8(10) . . . . ?
C83 C84 C87 O82 -167.9(7) . . . . ?
C78 N9 C91 C92 126.6(6) . . . . ?
Co2 N9 C91 C92 -56.3(7) . . . . ?
C78 N9 C91 C96 -58.2(8) . . . . ?
Co2 N9 C91 C96 118.9(5) . . . . ?
C96 C91 C92 C93 1.1(9) . . . . ?
N9 C91 C92 C93 176.5(5) . . . . ?
C91 C92 C93 C94 -3.9(9) . . . . ?
C92 C93 C94 C95 3.9(9) . . . . ?
C92 C93 C94 C97 -178.2(6) . . . . ?
C93 C94 C95 C96 -1.1(9) . . . . ?
C97 C94 C95 C96 -179.0(6) . . . . ?
C94 C95 C96 C91 -1.6(9) . . . . ?
C92 C91 C96 C95 1.6(9) . . . . ?
N9 C91 C96 C95 -173.7(5) . . . . ?
C95 C94 C97 O91 -21.2(9) . . . . ?
C93 C94 C97 O91 160.9(6) . . . . ?
C95 C94 C97 O92 160.0(6) . . . . ?
C93 C94 C97 O92 -17.8(9) . . . . ?

_refine_diff_density_max         0.532
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.055



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile, methanol'
