# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1576271'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H30 N4 Ni2 O15 S'
_chemical_formula_weight         812.00

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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_H-M_alt        'I a -3'
_space_group_name_Hall           '-I 2b 2c 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   39.7584(2)
_cell_length_b                   39.7584(2)
_cell_length_c                   39.7584(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     62847.3(9)
_cell_formula_units_Z            48
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5610
_cell_measurement_theta_min      4.1440
_cell_measurement_theta_max      75.2920

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_F_000             20064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.702
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28035
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         3.851
_diffrn_reflns_theta_max         76.453
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10767
_reflns_number_gt                7607
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          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)+(0.1457P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10767
_refine_ls_number_parameters     465
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2155
_refine_ls_wR_factor_gt          0.1988
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.78647(2) 0.73461(2) 0.88544(2) 0.01823(15) Uani 1 1 d . . . . .
Ni2 Ni 0.82538(2) 0.74291(2) 0.96363(2) 0.02544(16) Uani 1 1 d . . . . .
S1 S 0.51299(3) 0.69224(5) 0.99762(3) 0.0716(5) Uani 1 1 d . . . . .
O13 O 0.79210(7) 0.71853(6) 0.93452(6) 0.0254(5) Uani 1 1 d D . . . .
O1 O 0.73500(6) 0.72413(7) 0.88758(6) 0.0311(5) Uani 1 1 d . . . . .
O3 O 0.77876(7) 0.75227(7) 0.83700(6) 0.0354(6) Uani 1 1 d . . . . .
H3A H 0.787407 0.770496 0.828578 0.053 Uiso 1 1 d R U . . .
H3B H 0.766356 0.742608 0.821814 0.053 Uiso 1 1 d R U . . .
O9 O 0.84422(9) 0.69712(7) 0.98095(7) 0.0463(7) Uani 1 1 d . . . . .
O2 O 0.72859(8) 0.72155(17) 0.94312(8) 0.093(2) Uani 1 1 d . . . . .
C17 C 0.71731(9) 0.72071(14) 0.91350(10) 0.0443(11) Uani 1 1 d . . . . .
C19 C 0.65937(10) 0.71236(13) 0.93658(9) 0.0449(11) Uani 1 1 d . . . . .
H19 H 0.668351 0.714804 0.958038 0.054 Uiso 1 1 calc R U . . .
O8 O 0.79107(9) 0.75008(12) 1.00021(8) 0.0634(10) Uani 1 1 d . . . . .
H8A H 0.775386 0.762669 0.992706 0.095 Uiso 1 1 d R U . . .
H8B H 0.800414 0.759619 1.016961 0.095 Uiso 1 1 d R U . . .
N4 N 0.60489(8) 0.70561(13) 0.96220(8) 0.0506(11) Uani 1 1 d . . . . .
H4 H 0.614254 0.711657 0.980740 0.061 Uiso 1 1 calc R U . . .
C23 C 0.68035(9) 0.71502(12) 0.90856(9) 0.0364(9) Uani 1 1 d . . . . .
C27 C 0.54089(10) 0.71189(15) 1.05174(10) 0.0505(12) Uani 1 1 d . . . . .
H27 H 0.544370 0.717435 1.074197 0.061 Uiso 1 1 calc R U . . .
C28 C 0.66674(8) 0.71147(11) 0.87655(8) 0.0323(8) Uani 1 1 d . . . . .
H28 H 0.680352 0.713807 0.857668 0.039 Uiso 1 1 calc R U . . .
C31 C 0.55539(10) 0.70152(17) 0.99673(10) 0.0545(14) Uani 1 1 d . . . . .
C32 C 0.56705(11) 0.71222(15) 1.02741(10) 0.0524(12) Uani 1 1 d . . . . .
H32 H 0.589093 0.718784 1.031691 0.063 Uiso 1 1 calc R U . . .
O27 O 0.55545(9) 0.68661(18) 0.93972(9) 0.107(2) Uani 1 1 d . . . . .
C34 C 0.62516(9) 0.70607(14) 0.93274(10) 0.0438(10) Uani 1 1 d . . . . .
C37 C 0.57206(11) 0.69643(18) 0.96357(11) 0.0625(17) Uani 1 1 d . . . . .
C39 C 0.51080(10) 0.70292(15) 1.03958(9) 0.0478(11) Uani 1 1 d . . . . .
C42 C 0.61185(9) 0.70203(14) 0.90089(9) 0.0450(11) Uani 1 1 d . . . . .
H42 H 0.589029 0.697705 0.898123 0.054 Uiso 1 1 calc R U . . .
C45 C 0.61644(10) 0.70157(13) 0.83873(9) 0.0407(9) Uani 1 1 d . . . . .
C44 C 0.63290(9) 0.70446(12) 0.87290(8) 0.0376(9) Uani 1 1 d . . . . .
O15 O 0.63396(5) 0.70740(6) 0.81324(5) 0.0245(4) Uani 1 1 d . . . . .
O26 O 0.45200(8) 0.69678(13) 1.03831(8) 0.0651(12) Uani 1 1 d . . . . .
O14 O 0.58564(8) 0.69423(16) 0.83893(8) 0.0860(18) Uani 1 1 d . . . . .
N3 N 0.47641(8) 0.70612(12) 1.08883(8) 0.0487(10) Uani 1 1 d . . . . .
H3 H 0.495425 0.705205 1.099101 0.058 Uiso 1 1 calc R U . . .
C54 C 0.47676(10) 0.70137(14) 1.05496(10) 0.0472(11) Uani 1 1 d . . . . .
C55 C 0.44746(9) 0.71246(13) 1.10873(10) 0.0421(10) Uani 1 1 d . . . . .
C56 C 0.39390(9) 0.72916(10) 1.15066(9) 0.0327(8) Uani 1 1 d . . . . .
H56 H 0.376216 0.735139 1.164754 0.039 Uiso 1 1 calc R U . . .
C57 C 0.39147(8) 0.73441(11) 1.11638(9) 0.0341(8) Uani 1 1 d . . . . .
C58 C 0.44953(10) 0.70651(13) 1.14298(10) 0.0417(10) Uani 1 1 d . . . . .
H58 H 0.468816 0.696856 1.152034 0.050 Uiso 1 1 calc R U . . .
C59 C 0.41824(9) 0.72595(13) 1.09502(9) 0.0415(10) Uani 1 1 d . . . . .
H59 H 0.416468 0.729317 1.071943 0.050 Uiso 1 1 calc R U . . .
C60 C 0.42272(10) 0.71499(12) 1.16385(9) 0.0388(9) Uani 1 1 d . . . . .
C62 C 0.42464(9) 0.70887(11) 1.20096(9) 0.0374(9) Uani 1 1 d . . . . .
C61 C 0.36000(9) 0.74994(11) 1.10194(9) 0.0318(7) Uani 1 1 d . . . . .
O22 O 0.40230(7) 0.72203(7) 1.21851(6) 0.0321(5) Uani 1 1 d . . . . .
O24 O 0.33586(6) 0.75390(7) 1.12098(6) 0.0297(5) Uani 1 1 d . . . . .
O25 O 0.36147(8) 0.75811(12) 1.07150(8) 0.0630(12) Uani 1 1 d . . . . .
O23 O 0.44843(9) 0.69042(14) 1.21126(8) 0.0811(16) Uani 1 1 d . . . . .
O29 O 0.86080(11) 0.76432(9) 0.99591(8) 0.0624(11) Uani 1 1 d . . . . .
C63 C 0.86562(16) 0.79389(15) 0.99614(17) 0.0664(15) Uani 1 1 d . . . . .
H63 H 0.852698 0.806846 0.981560 0.080 Uiso 1 1 calc R U . . .
N5 N 0.8637(3) 0.6448(2) 0.9683(4) 0.170(6) Uani 1 1 d . . . . .
C64 C 0.8548(2) 0.6756(2) 0.9612(2) 0.097(3) Uani 1 1 d . . . . .
H64 H 0.856771 0.682071 0.938824 0.117 Uiso 1 1 calc R U . . .
C66 C 0.8938(3) 0.8465(2) 1.0101(5) 0.204(8) Uani 1 1 d . . . . .
H66A H 0.882184 0.853940 0.990307 0.305 Uiso 1 1 calc R U . . .
H66B H 0.917501 0.850276 1.007454 0.305 Uiso 1 1 calc R U . . .
H66C H 0.885769 0.858726 1.029281 0.305 Uiso 1 1 calc R U . . .
C67 C 0.9125(3) 0.7916(3) 1.0349(2) 0.159(6) Uani 1 1 d . . . . .
H67A H 0.906420 0.792394 1.058217 0.238 Uiso 1 1 calc R U . . .
H67B H 0.934193 0.801727 1.031830 0.238 Uiso 1 1 calc R U . . .
H67C H 0.913194 0.768638 1.027484 0.238 Uiso 1 1 calc R U . . .
C68 C 0.8779(4) 0.6242(4) 0.9392(5) 0.223(10) Uani 1 1 d . . . . .
H68A H 0.860949 0.609262 0.930819 0.335 Uiso 1 1 calc R U . . .
H68B H 0.896868 0.611393 0.946944 0.335 Uiso 1 1 calc R U . . .
H68C H 0.884992 0.639101 0.921529 0.335 Uiso 1 1 calc R U . . .
C69 C 0.8570(6) 0.6332(5) 1.0069(5) 0.292(14) Uani 1 1 d . . . . .
H69A H 0.837003 0.643898 1.015217 0.438 Uiso 1 1 calc R U . . .
H69B H 0.875814 0.639514 1.020622 0.438 Uiso 1 1 calc R U . . .
H69C H 0.854152 0.609188 1.007746 0.438 Uiso 1 1 calc R U . . .
N6 N 0.88757(15) 0.81001(16) 1.01515(16) 0.0812(17) Uani 1 1 d . . . . .
H13 H 0.7761(17) 0.7154(17) 0.9394(17) 0.06(2) Uiso 1 1 d . . . . .
H14 H 0.804(3) 0.7014(18) 0.940(3) 0.18(5) 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
Ni1 O22 2.009(2) 12_675 ?
Ni1 O24 2.032(2) 4_567 ?
Ni1 O13 2.066(2) . ?
Ni1 O15 2.068(2) 45_666 ?
Ni1 O3 2.072(2) . ?
Ni1 O1 2.090(2) . ?
Ni2 O25 2.003(3) 4_567 ?
Ni2 O13 2.008(2) . ?
Ni2 O8 2.014(3) . ?
Ni2 O23 2.020(3) 12_675 ?
Ni2 O9 2.086(3) . ?
Ni2 O29 2.087(3) . ?
S1 C39 1.724(4) . ?
S1 C31 1.726(4) . ?
O1 C17 1.255(5) . ?
O9 C64 1.236(9) . ?
O2 C17 1.261(5) . ?
C17 C23 1.500(5) . ?
C19 C34 1.391(5) . ?
C19 C23 1.396(5) . ?
N4 C37 1.357(5) . ?
N4 C34 1.422(5) . ?
C23 C28 1.390(5) . ?
C27 C39 1.339(6) . ?
C27 C32 1.420(5) . ?
C28 C44 1.381(5) . ?
C31 C32 1.373(6) . ?
C31 C37 1.489(5) . ?
O27 C37 1.220(6) . ?
C34 C42 1.382(5) . ?
C39 C54 1.486(5) . ?
C42 C44 1.396(5) . ?
C45 O15 1.251(4) . ?
C45 O14 1.259(5) . ?
C45 C44 1.512(5) . ?
O26 C54 1.200(6) . ?
N3 C54 1.360(5) . ?
N3 C55 1.419(4) . ?
C55 C58 1.385(5) . ?
C55 C59 1.391(5) . ?
C56 C60 1.381(5) . ?
C56 C57 1.382(5) . ?
C57 C59 1.402(5) . ?
C57 C61 1.509(4) . ?
C58 C60 1.392(5) . ?
C60 C62 1.497(5) . ?
C62 O22 1.245(4) . ?
C62 O23 1.265(5) . ?
C61 O24 1.233(4) . ?
C61 O25 1.255(5) . ?
O29 C63 1.191(7) . ?
C63 N6 1.321(7) . ?
N5 C64 1.305(12) . ?
N5 C68 1.525(17) . ?
N5 C69 1.63(2) . ?
C66 N6 1.484(11) . ?
C67 N6 1.459(12) . ?

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
O22 Ni1 O24 89.76(11) 12_675 4_567 ?
O22 Ni1 O13 89.43(10) 12_675 . ?
O24 Ni1 O13 94.78(10) 4_567 . ?
O22 Ni1 O15 176.33(10) 12_675 45_666 ?
O24 Ni1 O15 92.64(10) 4_567 45_666 ?
O13 Ni1 O15 93.13(9) . 45_666 ?
O22 Ni1 O3 88.34(11) 12_675 . ?
O24 Ni1 O3 87.15(10) 4_567 . ?
O13 Ni1 O3 177.05(12) . . ?
O15 Ni1 O3 89.01(10) 45_666 . ?
O22 Ni1 O1 90.39(11) 12_675 . ?
O24 Ni1 O1 174.88(10) 4_567 . ?
O13 Ni1 O1 90.34(10) . . ?
O15 Ni1 O1 86.97(10) 45_666 . ?
O3 Ni1 O1 87.74(11) . . ?
O25 Ni2 O13 93.45(13) 4_567 . ?
O25 Ni2 O8 172.6(2) 4_567 . ?
O13 Ni2 O8 92.19(15) . . ?
O25 Ni2 O23 91.9(2) 4_567 12_675 ?
O13 Ni2 O23 93.33(13) . 12_675 ?
O8 Ni2 O23 83.0(2) . 12_675 ?
O25 Ni2 O9 87.43(16) 4_567 . ?
O13 Ni2 O9 90.31(12) . . ?
O8 Ni2 O9 97.37(15) . . ?
O23 Ni2 O9 176.33(16) 12_675 . ?
O25 Ni2 O29 87.35(16) 4_567 . ?
O13 Ni2 O29 175.08(12) . . ?
O8 Ni2 O29 87.44(18) . . ?
O23 Ni2 O29 91.49(15) 12_675 . ?
O9 Ni2 O29 84.88(14) . . ?
C39 S1 C31 90.9(2) . . ?
Ni2 O13 Ni1 117.82(12) . . ?
C17 O1 Ni1 127.1(2) . . ?
C64 O9 Ni2 121.2(5) . . ?
O1 C17 O2 124.4(3) . . ?
O1 C17 C23 117.3(3) . . ?
O2 C17 C23 118.3(3) . . ?
C34 C19 C23 120.7(3) . . ?
C37 N4 C34 125.6(3) . . ?
C28 C23 C19 119.4(3) . . ?
C28 C23 C17 121.1(3) . . ?
C19 C23 C17 119.5(3) . . ?
C39 C27 C32 114.3(4) . . ?
C44 C28 C23 119.7(3) . . ?
C32 C31 C37 132.7(4) . . ?
C32 C31 S1 112.2(3) . . ?
C37 C31 S1 115.1(3) . . ?
C31 C32 C27 110.8(4) . . ?
C42 C34 C19 119.7(3) . . ?
C42 C34 N4 122.4(3) . . ?
C19 C34 N4 117.8(3) . . ?
O27 C37 N4 125.2(4) . . ?
O27 C37 C31 119.4(4) . . ?
N4 C37 C31 115.3(4) . . ?
C27 C39 C54 132.5(4) . . ?
C27 C39 S1 111.7(3) . . ?
C54 C39 S1 115.7(3) . . ?
C34 C42 C44 119.5(3) . . ?
O15 C45 O14 126.1(3) . . ?
O15 C45 C44 118.2(3) . . ?
O14 C45 C44 115.7(3) . . ?
C28 C44 C42 121.0(3) . . ?
C28 C44 C45 122.1(3) . . ?
C42 C44 C45 116.8(3) . . ?
C45 O15 Ni1 124.0(2) . 41_666 ?
C54 N3 C55 125.8(4) . . ?
O26 C54 N3 124.0(4) . . ?
O26 C54 C39 121.7(4) . . ?
N3 C54 C39 114.3(4) . . ?
C58 C55 C59 120.1(3) . . ?
C58 C55 N3 118.0(3) . . ?
C59 C55 N3 121.8(3) . . ?
C60 C56 C57 119.6(3) . . ?
C56 C57 C59 120.5(3) . . ?
C56 C57 C61 119.7(3) . . ?
C59 C57 C61 119.8(3) . . ?
C55 C58 C60 120.0(3) . . ?
C55 C59 C57 119.3(3) . . ?
C56 C60 C58 120.5(3) . . ?
C56 C60 C62 118.9(3) . . ?
C58 C60 C62 120.6(3) . . ?
O22 C62 O23 126.6(3) . . ?
O22 C62 C60 116.6(3) . . ?
O23 C62 C60 116.8(3) . . ?
O24 C61 O25 126.5(3) . . ?
O24 C61 C57 117.7(3) . . ?
O25 C61 C57 115.8(3) . . ?
C62 O22 Ni1 133.4(2) . 6_467 ?
C61 O24 Ni1 134.8(2) . 4_467 ?
C61 O25 Ni2 129.3(3) . 4_467 ?
C62 O23 Ni2 134.1(3) . 6_467 ?
C63 O29 Ni2 121.0(4) . . ?
O29 C63 N6 126.1(7) . . ?
C64 N5 C68 116.1(15) . . ?
C64 N5 C69 115.2(13) . . ?
C68 N5 C69 128.7(13) . . ?
O9 C64 N5 127.3(10) . . ?
C63 N6 C67 120.8(6) . . ?
C63 N6 C66 120.5(8) . . ?
C67 N6 C66 116.7(7) . . ?

_refine_diff_density_max         2.091
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.098


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.007 0.001 28815 7833 ' '
_platon_squeeze_details          
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF, CH3CN and H2O'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 1576272'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C36 H20 Co2 N6 O15'

_chemical_formula_weight         894.44



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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting           Cubic

_symmetry_space_group_name_H-M   Fd-3m



loop_

_symmetry_equiv_pos_as_xyz
































































































































































































'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'



_cell_length_a                   46.6983(3)

_cell_length_b                   46.6983(3)

_cell_length_c                   46.6983(3)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     101836.4(11)

_cell_formula_units_Z            48

_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    2483

_cell_measurement_theta_min      3.1350

_cell_measurement_theta_max      61.2060



_exptl_crystal_description       BLOCK

_exptl_crystal_colour            RED

_exptl_crystal_size_max          0.36

_exptl_crystal_size_mid          0.32

_exptl_crystal_size_min          0.29

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    0.700

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             21696

_exptl_absorpt_coefficient_mu    3.377

_exptl_absorpt_correction_type   MULTI-SCAN

_exptl_absorpt_correction_T_min  0.3761

_exptl_absorpt_correction_T_max  0.4409

_exptl_absorpt_process_details   SADABS



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      293(2)

_diffrn_radiation_wavelength     1.54178

_diffrn_radiation_type           CuK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'multiwire proportional'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            16582

_diffrn_reflns_av_R_equivalents  0.1501

_diffrn_reflns_av_sigmaI/netI    0.0721

_diffrn_reflns_limit_h_min       -38

_diffrn_reflns_limit_h_max       43

_diffrn_reflns_limit_k_min       -49

_diffrn_reflns_limit_k_max       20

_diffrn_reflns_limit_l_min       -39

_diffrn_reflns_limit_l_max       36

_diffrn_reflns_theta_min         3.79

_diffrn_reflns_theta_max         54.94

_reflns_number_total             2913

_reflns_number_gt                1649

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker FRAMBO'

_computing_cell_refinement       'Bruker FRAMBO'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_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.,SQUEEZE
;



_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)+(0.3300P)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    CONSTR

_refine_ls_extinction_method     SHELXL

_refine_ls_extinction_coef       0.000072(17)

_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

_refine_ls_number_reflns         2913

_refine_ls_number_parameters     158

_refine_ls_number_restraints     105

_refine_ls_R_factor_all          0.2094

_refine_ls_R_factor_gt           0.1495

_refine_ls_wR_factor_ref         0.4440

_refine_ls_wR_factor_gt          0.3603

_refine_ls_goodness_of_fit_ref   1.059

_refine_ls_restrained_S_all      1.081

_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































Co2 Co 0.09666(17) 0.15054(17) 0.93636(8) 0.0352(10) Uani 0.25 1 d P A -1
O6 O 0.0730(7) 0.1833(7) 0.9152(4) 0.058(8) Uani 0.25 1 d PU A -1
H1W H 0.0754 0.1749 0.8992 0.086 Uiso 0.50 2 d SPR A -1
H2W H 0.0659 0.2000 0.9136 0.086 Uiso 0.25 1 d PR A -1
Co1 Co 0.1250 0.1250 1.00490(5) 0.0352(10) Uani 1 4 d S . .
O1 O 0.12508(15) 0.16855(13) 1.00669(12) 0.061(2) Uani 1 1 d . . .
O2 O 0.1173(3) 0.1832(2) 0.9609(2) 0.122(3) Uani 1 1 d U . .
O3 O 0.1505(3) 0.3241(3) 0.9864(3) 0.162(5) Uani 1 1 d DU A .
O4 O 0.1250 0.1250 1.0507(2) 0.087(5) Uani 1 4 d S . .
H3W H 0.1079 0.1266 1.0568 0.130 Uiso 0.50 1 d PR . .
O5 O 0.1250 0.1250 0.95858(19) 0.034(2) Uani 1 4 d S . .
H5A H 0.1418 0.1293 0.9532 0.051 Uiso 0.25 1 d PR A .
H5B H 0.1220 0.1079 0.9532 0.051 Uiso 0.25 1 d PR . .
N1 N 0.1543(3) 0.3709(3) 0.9106(3) 0.107(3) Uani 1 1 d U A .
N2 N 0.1268(4) 0.2886(2) 0.9614(2) 0.106(4) Uani 1 2 d SDU . .
C1 C 0.1225(3) 0.1869(2) 0.9874(2) 0.080(4) Uani 1 1 d . A .
C2 C 0.1242(3) 0.22567(18) 1.02433(18) 0.056(4) Uani 1 2 d S . .
H2 H 0.1238 0.2116 1.0384 0.067 Uiso 1 2 calc SR . .
C3 C 0.1245(2) 0.21790(19) 0.99607(18) 0.066(3) Uani 1 1 d . . .
C4 C 0.1239(3) 0.2393(2) 0.9750(2) 0.083(4) Uani 1 1 d . A .
H4A H 0.1219 0.2344 0.9558 0.099 Uiso 1 1 calc R . .
C5 C 0.1263(4) 0.26725(17) 0.98275(17) 0.076(5) Uani 1 2 d SD . .
C6 C 0.1375(4) 0.3154(3) 0.9647(4) 0.123(4) Uani 1 1 d DU . .
C7 C 0.1331(4) 0.3342(3) 0.9384(3) 0.119(3) Uani 1 1 d U . .
C8 C 0.1102(4) 0.3314(3) 0.9186(3) 0.101(6) Uani 1 2 d S . .
H8 H 0.0921 0.3238 0.9262 0.121 Uiso 1 2 calc SR A .
C9 C 0.1080(3) 0.3522(2) 0.8978(2) 0.077(5) Uani 1 2 d S . .
H9 H 0.0887 0.3580 0.8920 0.092 Uiso 1 2 calc SR . .
C10 C 0.1299(3) 0.3725(3) 0.8947(3) 0.107(4) Uani 1 1 d U . .
C11 C 0.1554(4) 0.3522(3) 0.9324(4) 0.114(3) Uani 1 1 d U . .
H11 H 0.1717 0.3514 0.9437 0.137 Uiso 1 1 calc R A .






_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






















































Co2 O2 1.987(13) 133_655 ?
Co2 O5 2.062(6) . ?
Co2 N1 2.067(14) 71_545 ?
Co2 O6 2.13(2) . ?
Co2 O2 2.137(13) . ?
Co2 N1 2.181(14) 107_656 ?
O6 H1W 0.8497 . ?
O6 H2W 0.8501 . ?
Co1 O1 2.035(6) 110 ?
Co1 O1 2.035(6) 50_454 ?
Co1 O1 2.035(6) . ?
Co1 O1 2.035(6) 133_655 ?
Co1 O4 2.140(12) . ?
Co1 O5 2.163(9) . ?
O1 C1 1.250(12) . ?
O2 C1 1.274(13) . ?
O2 Co2 1.987(13) 133_655 ?
O3 C6 1.248(14) . ?
O4 H3W 0.8499 . ?
O5 Co2 2.062(6) 50_454 ?
O5 Co2 2.062(6) 110 ?
O5 Co2 2.062(6) 133_655 ?
O5 H5A 0.8501 . ?
O5 H5B 0.8500 . ?
N1 C11 1.344(17) . ?
N1 C10 1.362(17) . ?
N1 Co2 2.067(14) 69_355 ?
N1 Co2 2.181(14) 152_466 ?
N2 C6 1.357(14) . ?
N2 C6 1.357(14) 162_576 ?
N2 C5 1.408(14) . ?
C1 C3 1.504(14) . ?
C2 C3 1.369(11) . ?
C2 C3 1.369(11) 162_576 ?
C2 H2 0.9300 . ?
C3 C4 1.402(14) . ?
C4 C5 1.359(13) . ?
C4 H4A 0.9300 . ?
C5 C4 1.359(13) 162_576 ?
C6 C7 1.52(2) . ?
C6 C6 1.99(3) 162_576 ?
C7 C11 1.37(2) . ?
C7 C8 1.42(2) . ?
C7 C7 1.49(3) 162_576 ?
C8 C9 1.38(2) . ?
C8 C7 1.42(2) 162_576 ?
C8 H8 0.9800 . ?
C9 C10 1.401(17) . ?
C9 C10 1.401(17) 162_576 ?
C9 H9 0.9800 . ?
C10 C10 1.14(3) 162_576 ?
C10 C10 1.46(3) 139_545 ?
C10 C10 1.86(3) 52_456 ?
C11 H11 0.9300 . ?



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
























































































































O2 Co2 O5 85.3(4) 133_655 . ?
O2 Co2 N1 91.3(6) 133_655 71_545 ?
O5 Co2 N1 94.7(5) . 71_545 ?
O2 Co2 O6 101.8(10) 133_655 . ?
O5 Co2 O6 169.1(13) . . ?
N1 Co2 O6 93.4(9) 71_545 . ?
O2 Co2 O2 107.7(6) 133_655 . ?
O5 Co2 O2 81.6(4) . . ?
N1 Co2 O2 160.1(6) 71_545 . ?
O6 Co2 O2 88.3(11) . . ?
O2 Co2 N1 166.7(6) 133_655 107_656 ?
O5 Co2 N1 91.4(5) . 107_656 ?
N1 Co2 N1 76.1(7) 71_545 107_656 ?
O6 Co2 N1 83.5(9) . 107_656 ?
O2 Co2 N1 84.4(6) . 107_656 ?
Co2 O6 H1W 90.8 . . ?
Co2 O6 H2W 154.3 . . ?
H1W O6 H2W 113.2 . . ?
O1 Co1 O1 90.1(4) 110 50_454 ?
O1 Co1 O1 89.7(4) 110 . ?
O1 Co1 O1 175.3(3) 50_454 . ?
O1 Co1 O1 175.3(3) 110 133_655 ?
O1 Co1 O1 89.7(4) 50_454 133_655 ?
O1 Co1 O1 90.1(4) . 133_655 ?
O1 Co1 O4 87.64(16) 110 . ?
O1 Co1 O4 87.64(16) 50_454 . ?
O1 Co1 O4 87.64(16) . . ?
O1 Co1 O4 87.64(16) 133_655 . ?
O1 Co1 O5 92.36(16) 110 . ?
O1 Co1 O5 92.36(16) 50_454 . ?
O1 Co1 O5 92.36(16) . . ?
O1 Co1 O5 92.36(16) 133_655 . ?
O4 Co1 O5 180.000(3) . . ?
C1 O1 Co1 131.0(6) . . ?
C1 O2 Co2 137.5(8) . 133_655 ?
C1 O2 Co2 134.9(8) . . ?
Co2 O2 Co2 3.0(4) 133_655 . ?
Co1 O4 H3W 109.5 . . ?
Co2 O5 Co2 5.2(6) 50_454 110 ?
Co2 O5 Co2 119.6(5) 50_454 . ?
Co2 O5 Co2 119.3(5) 110 . ?
Co2 O5 Co2 119.3(5) 50_454 133_655 ?
Co2 O5 Co2 119.6(5) 110 133_655 ?
Co2 O5 Co2 5.2(6) . 133_655 ?
Co2 O5 Co1 120.2(2) 50_454 . ?
Co2 O5 Co1 120.2(2) 110 . ?
Co2 O5 Co1 120.2(2) . . ?
Co2 O5 Co1 120.2(2) 133_655 . ?
Co2 O5 H5A 52.8 50_454 . ?
Co2 O5 H5A 57.9 110 . ?
Co2 O5 H5A 107.9 . . ?
Co2 O5 H5A 103.5 133_655 . ?
Co1 O5 H5A 107.2 . . ?
Co2 O5 H5B 54.1 50_454 . ?
Co2 O5 H5B 49.0 110 . ?
Co2 O5 H5B 106.7 . . ?
Co2 O5 H5B 111.0 133_655 . ?
Co1 O5 H5B 107.2 . . ?
H5A O5 H5B 106.9 . . ?
C11 N1 C10 118.7(13) . . ?
C11 N1 Co2 122.2(11) . 69_355 ?
C10 N1 Co2 118.7(9) . 69_355 ?
C11 N1 Co2 126.1(11) . 152_466 ?
C10 N1 Co2 114.7(9) . 152_466 ?
Co2 N1 Co2 3.9(5) 69_355 152_466 ?
C6 N2 C6 94.2(17) . 162_576 ?
C6 N2 C5 125.3(11) . . ?
C6 N2 C5 125.3(11) 162_576 . ?
O1 C1 O2 128.6(10) . . ?
O1 C1 C3 117.5(8) . . ?
O2 C1 C3 113.9(10) . . ?
C3 C2 C3 120.7(11) . 162_576 ?
C3 C2 H2 119.6 . . ?
C3 C2 H2 119.6 162_576 . ?
C2 C3 C4 119.1(9) . . ?
C2 C3 C1 120.9(8) . . ?
C4 C3 C1 119.7(8) . . ?
C5 C4 C3 119.8(10) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C4 120.3(12) 162_576 . ?
C4 C5 N2 119.5(7) 162_576 . ?
C4 C5 N2 119.5(6) . . ?
O3 C6 N2 125.0(16) . . ?
O3 C6 C7 122.0(14) . . ?
N2 C6 C7 112.9(15) . . ?
O3 C6 C6 143.6(11) . 162_576 ?
N2 C6 C6 42.9(9) . 162_576 ?
C7 C6 C6 80.6(8) . 162_576 ?
C11 C7 C8 119.8(16) . . ?
C11 C7 C7 106.8(10) . 162_576 ?
C8 C7 C7 58.3(8) . 162_576 ?
C11 C7 C6 114.7(16) . . ?
C8 C7 C6 124.9(15) . . ?
C7 C7 C6 99.4(8) 162_576 . ?
C9 C8 C7 116.6(13) . 162_576 ?
C9 C8 C7 116.6(13) . . ?
C7 C8 C7 63.3(15) 162_576 . ?
C9 C8 H8 116.6 . . ?
C7 C8 H8 116.6 162_576 . ?
C7 C8 H8 116.6 . . ?
C8 C9 C10 119.8(14) . . ?
C8 C9 C10 119.8(14) . 162_576 ?
C10 C9 C10 48.0(12) . 162_576 ?
C8 C9 H9 117.1 . . ?
C10 C9 H9 117.1 . . ?
C10 C9 H9 117.1 162_576 . ?
C10 C10 N1 110.1(8) 162_576 . ?
C10 C10 C9 66.0(6) 162_576 . ?
N1 C10 C9 121.1(13) . . ?
C10 C10 C10 90.000(10) 162_576 139_545 ?
N1 C10 C10 115.1(7) . 139_545 ?
C9 C10 C10 123.4(9) . 139_545 ?
C10 C10 C10 52.1(8) 162_576 52_456 ?
N1 C10 C10 123.1(8) . 52_456 ?
C9 C10 C10 100.6(10) . 52_456 ?
C10 C10 C10 37.9(8) 139_545 52_456 ?
N1 C11 C7 121.9(16) . . ?
N1 C11 H11 119.1 . . ?
C7 C11 H11 119.1 . . ?



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 Co1 O1 C1 99.8(10) 110 . . . ?
O1 Co1 O1 C1 -172.6(10) 50_454 . . . ?
O1 Co1 O1 C1 -84.9(10) 133_655 . . . ?
O4 Co1 O1 C1 -172.6(10) . . . . ?
O5 Co1 O1 C1 7.4(10) . . . . ?
O2 Co2 O2 C1 30.1(18) 133_655 . . . ?
O5 Co2 O2 C1 -52.2(14) . . . . ?
N1 Co2 O2 C1 -132.7(17) 71_545 . . . ?
O6 Co2 O2 C1 132.0(16) . . . . ?
N1 Co2 O2 C1 -144.4(15) 107_656 . . . ?
O2 Co2 O2 Co2 180.0(5) 133_655 . . 133_655 ?
O5 Co2 O2 Co2 97.7(6) . . . 133_655 ?
N1 Co2 O2 Co2 17.2(18) 71_545 . . 133_655 ?
O6 Co2 O2 Co2 -78.1(9) . . . 133_655 ?
N1 Co2 O2 Co2 5.5(6) 107_656 . . 133_655 ?
O2 Co2 O5 Co2 128.5(5) 133_655 . . 50_454 ?
N1 Co2 O5 Co2 37.5(4) 71_545 . . 50_454 ?
O6 Co2 O5 Co2 -100(4) . . . 50_454 ?
O2 Co2 O5 Co2 -122.8(4) . . . 50_454 ?
N1 Co2 O5 Co2 -38.7(3) 107_656 . . 50_454 ?
O2 Co2 O5 Co2 122.6(5) 133_655 . . 110 ?
N1 Co2 O5 Co2 31.6(8) 71_545 . . 110 ?
O6 Co2 O5 Co2 -106(3) . . . 110 ?
O2 Co2 O5 Co2 -128.7(5) . . . 110 ?
N1 Co2 O5 Co2 -44.6(8) 107_656 . . 110 ?
O2 Co2 O5 Co2 -143.0(4) 133_655 . . 133_655 ?
N1 Co2 O5 Co2 126.0(4) 71_545 . . 133_655 ?
O6 Co2 O5 Co2 -12(4) . . . 133_655 ?
O2 Co2 O5 Co2 -34.3(3) . . . 133_655 ?
N1 Co2 O5 Co2 49.8(4) 107_656 . . 133_655 ?
O2 Co2 O5 Co1 -51.5(5) 133_655 . . . ?
N1 Co2 O5 Co1 -142.5(4) 71_545 . . . ?
O6 Co2 O5 Co1 80(4) . . . . ?
O2 Co2 O5 Co1 57.2(4) . . . . ?
N1 Co2 O5 Co1 141.3(3) 107_656 . . . ?
O1 Co1 O5 Co2 42.1(4) 110 . . 50_454 ?
O1 Co1 O5 Co2 -48.1(4) 50_454 . . 50_454 ?
O1 Co1 O5 Co2 131.9(4) . . . 50_454 ?
O1 Co1 O5 Co2 -137.9(4) 133_655 . . 50_454 ?
O4 Co1 O5 Co2 -139(100) . . . 50_454 ?
O1 Co1 O5 Co2 48.1(4) 110 . . 110 ?
O1 Co1 O5 Co2 -42.1(4) 50_454 . . 110 ?
O1 Co1 O5 Co2 137.9(4) . . . 110 ?
O1 Co1 O5 Co2 -131.9(4) 133_655 . . 110 ?
O4 Co1 O5 Co2 -133(100) . . . 110 ?
O1 Co1 O5 Co2 -137.9(4) 110 . . . ?
O1 Co1 O5 Co2 131.9(4) 50_454 . . . ?
O1 Co1 O5 Co2 -48.1(4) . . . . ?
O1 Co1 O5 Co2 42.1(4) 133_655 . . . ?
O4 Co1 O5 Co2 41(100) . . . . ?
O1 Co1 O5 Co2 -131.9(4) 110 . . 133_655 ?
O1 Co1 O5 Co2 137.9(4) 50_454 . . 133_655 ?
O1 Co1 O5 Co2 -42.1(4) . . . 133_655 ?
O1 Co1 O5 Co2 48.1(4) 133_655 . . 133_655 ?
O4 Co1 O5 Co2 47(100) . . . 133_655 ?
Co1 O1 C1 O2 5(2) . . . . ?
Co1 O1 C1 C3 -178.1(7) . . . . ?
Co2 O2 C1 O1 23(2) 133_655 . . . ?
Co2 O2 C1 O1 25(2) . . . . ?
Co2 O2 C1 C3 -154.3(11) 133_655 . . . ?
Co2 O2 C1 C3 -152.0(10) . . . . ?
C3 C2 C3 C4 -2(2) 162_576 . . . ?
C3 C2 C3 C1 -176.5(9) 162_576 . . . ?
O1 C1 C3 C2 -10.8(18) . . . . ?
O2 C1 C3 C2 166.7(13) . . . . ?
O1 C1 C3 C4 175.1(12) . . . . ?
O2 C1 C3 C4 -7.4(17) . . . . ?
C2 C3 C4 C5 7(2) . . . . ?
C1 C3 C4 C5 -178.6(13) . . . . ?
C3 C4 C5 C4 -12(3) . . . 162_576 ?
C3 C4 C5 N2 177.7(14) . . . . ?
C6 N2 C5 C4 31(3) . . . 162_576 ?
C6 N2 C5 C4 158.6(16) 162_576 . . 162_576 ?
C6 N2 C5 C4 -158.6(16) . . . . ?
C6 N2 C5 C4 -31(3) 162_576 . . . ?
C6 N2 C6 O3 -133.6(15) 162_576 . . . ?
C5 N2 C6 O3 6(3) . . . . ?
C6 N2 C6 C7 44(2) 162_576 . . . ?
C5 N2 C6 C7 -176.0(16) . . . . ?
C5 N2 C6 C6 140(3) . . . 162_576 ?
O3 C6 C7 C11 36(2) . . . . ?
N2 C6 C7 C11 -142.4(16) . . . . ?
C6 C6 C7 C11 -113.5(14) 162_576 . . . ?
O3 C6 C7 C8 -153.1(17) . . . . ?
N2 C6 C7 C8 29(2) . . . . ?
C6 C6 C7 C8 57.8(13) 162_576 . . . ?
O3 C6 C7 C7 149.2(16) . . . 162_576 ?
N2 C6 C7 C7 -28.9(15) . . . 162_576 ?
C6 C6 C7 C7 0.000(6) 162_576 . . 162_576 ?
C11 C7 C8 C9 -16(2) . . . . ?
C7 C7 C8 C9 -108.0(12) 162_576 . . . ?
C6 C7 C8 C9 173.4(13) . . . . ?
C11 C7 C8 C7 92.2(15) . . . 162_576 ?
C6 C7 C8 C7 -78.6(16) . . . 162_576 ?
C7 C8 C9 C10 -63.9(12) 162_576 . . . ?
C7 C8 C9 C10 8.0(15) . . . . ?
C7 C8 C9 C10 -8.0(15) 162_576 . . 162_576 ?
C7 C8 C9 C10 63.9(12) . . . 162_576 ?
C11 N1 C10 C10 -83.8(13) . . . 162_576 ?
Co2 N1 C10 C10 103.6(8) 69_355 . . 162_576 ?
Co2 N1 C10 C10 103.2(7) 152_466 . . 162_576 ?
C11 N1 C10 C9 -10(2) . . . . ?
Co2 N1 C10 C9 177.0(9) 69_355 . . . ?
Co2 N1 C10 C9 176.7(9) 152_466 . . . ?
C11 N1 C10 C10 176.3(11) . . . 139_545 ?
Co2 N1 C10 C10 3.7(12) 69_355 . . 139_545 ?
Co2 N1 C10 C10 3.4(11) 152_466 . . 139_545 ?
C11 N1 C10 C10 -141.0(14) . . . 52_456 ?
Co2 N1 C10 C10 46.4(18) 69_355 . . 52_456 ?
Co2 N1 C10 C10 46.1(18) 152_466 . . 52_456 ?
C8 C9 C10 C10 104.8(10) . . . 162_576 ?
C8 C9 C10 N1 4.9(17) . . . . ?
C10 C9 C10 N1 -99.8(13) 162_576 . . . ?
C8 C9 C10 C10 177.7(5) . . . 139_545 ?
C10 C9 C10 C10 72.9(7) 162_576 . . 139_545 ?
C8 C9 C10 C10 144.6(7) . . . 52_456 ?
C10 C9 C10 C10 39.8(10) 162_576 . . 52_456 ?
C10 N1 C11 C7 2(2) . . . . ?
Co2 N1 C11 C7 174.7(12) 69_355 . . . ?
Co2 N1 C11 C7 174.4(12) 152_466 . . . ?
C8 C7 C11 N1 11(2) . . . . ?
C7 C7 C11 N1 73.6(16) 162_576 . . . ?
C6 C7 C11 N1 -177.3(14) . . . . ?



_diffrn_measured_fraction_theta_max 0.962

_diffrn_reflns_theta_full        54.94

_diffrn_measured_fraction_theta_full 0.962

_refine_diff_density_max         1.656

_refine_diff_density_min         -0.622

_refine_diff_density_rms         0.156
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF, CH3CN and H2O'
_chemical_properties_physical    Heat-sensitive
