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

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

data_LIN-1
_database_code_depnum_ccdc_archive 'CCDC 1574787'
_audit_update_record             
;
2017-09-15 deposited with the CCDC.
2017-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 Co N6 O8'
_chemical_formula_weight         579.39

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   6.3792(6)
_cell_length_b                   17.4652(16)
_cell_length_c                   10.9374(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.857(2)
_cell_angle_gamma                90.00
_cell_volume                     1212.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5160
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.18

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             594
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            8753
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         28.18
_reflns_number_total             2991
_reflns_number_gt                2154
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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)+(0.0456P)²+0.1729P] 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         2990
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003

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 0.0000 0.0000 0.5000 0.02799(13) Uani 1 2 d S . .
N1 N 0.1800(2) 0.08859(8) 0.58804(14) 0.0245(3) Uani 1 1 d . . .
O1 O -0.2021(2) 0.09053(8) 0.46804(14) 0.0362(3) Uani 1 1 d . . .
C2 C 0.0822(3) 0.15682(10) 0.57811(17) 0.0239(4) Uani 1 1 d . . .
N3 N 0.1366(3) 0.02725(9) 0.32031(16) 0.0318(4) Uani 1 1 d . . .
O2 O -0.2218(3) 0.21781(8) 0.48487(16) 0.0495(4) Uani 1 1 d . . .
N2 N -0.0576(3) 0.32087(9) 0.69420(17) 0.0341(4) Uani 1 1 d . . .
C1 C -0.1341(3) 0.15558(11) 0.50350(18) 0.0299(4) Uani 1 1 d . . .
C3 C 0.1725(3) 0.22232(10) 0.63119(17) 0.0270(4) Uani 1 1 d . . .
C12 C 0.2473(3) 0.09119(11) 0.3047(2) 0.0327(5) Uani 1 1 d . . .
C7 C 0.0759(3) 0.30084(11) 0.61220(19) 0.0333(5) Uani 1 1 d . . .
C6 C 0.3698(3) 0.08409(12) 0.6521(2) 0.0338(5) Uani 1 1 d . . .
C8 C -0.1658(3) 0.39084(10) 0.69706(19) 0.0303(4) Uani 1 1 d . . .
C9 C -0.1926(4) 0.44168(13) 0.5993(2) 0.0389(5) Uani 1 1 d . . .
C5 C 0.4661(4) 0.14685(13) 0.7093(2) 0.0423(6) Uani 1 1 d . . .
C11 C 0.1119(3) -0.02071(12) 0.2242(2) 0.0354(5) Uani 1 1 d . . .
C4 C 0.3676(4) 0.21661(13) 0.6986(2) 0.0393(5) Uani 1 1 d . . .
O3 O 0.1317(3) 0.34251(8) 0.53208(16) 0.0514(5) Uani 1 1 d . . .
O1W O -0.5760(3) 0.28864(11) 0.37993(16) 0.0504(5) Uani 1 1 d . . .
C10 C 0.1945(4) -0.00768(12) 0.1153(2) 0.0380(5) Uani 1 1 d . . .
H6 H 0.431(3) 0.0378(13) 0.6538(19) 0.035(6) Uiso 1 1 d . . .
H11 H 0.037(3) -0.0642(12) 0.233(2) 0.040(6) Uiso 1 1 d . . .
H12 H 0.268(3) 0.1255(13) 0.372(2) 0.046(7) Uiso 1 1 d . . .
H10 H 0.177(3) -0.0420(12) 0.049(2) 0.042(6) Uiso 1 1 d . . .
H9 H -0.145(4) 0.4299(13) 0.528(2) 0.046(7) Uiso 1 1 d . . .
H4 H 0.422(4) 0.2600(14) 0.736(2) 0.051(7) Uiso 1 1 d . . .
H5 H 0.600(4) 0.1426(13) 0.751(2) 0.052(7) Uiso 1 1 d . . .
H2 H -0.077(4) 0.2864(13) 0.753(2) 0.050(7) Uiso 1 1 d . . .
H1WB H -0.662(5) 0.2999(16) 0.432(3) 0.068(9) Uiso 1 1 d . . .
H1WA H -0.476(5) 0.2704(17) 0.428(3) 0.077(10) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0475(13) 3_556 ?
Co1 O1 2.0475(13) . ?
Co1 N1 2.1010(15) 3_556 ?
Co1 N1 2.1010(15) . ?
Co1 N3 2.2800(16) . ?
Co1 N3 2.2801(16) 3_556 ?
N1 C6 1.338(2) . ?
N1 C2 1.344(2) . ?
O1 C1 1.263(2) . ?
C2 C3 1.382(3) . ?
C2 C1 1.530(3) . ?
N3 C11 1.341(3) . ?
N3 C12 1.341(2) . ?
O2 C1 1.230(2) . ?
N2 C7 1.345(3) . ?
N2 C8 1.405(2) . ?
C3 C4 1.384(3) . ?
C3 C7 1.509(3) . ?
C12 C8 1.387(3) 4_665 ?
C7 O3 1.220(2) . ?
C6 C5 1.375(3) . ?
C8 C9 1.387(3) . ?
C8 C12 1.387(3) 4_566 ?
C9 C10 1.380(3) 4_566 ?
C5 C4 1.370(3) . ?
C11 C10 1.370(3) . ?
C10 C9 1.380(3) 4_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 3_556 . ?
O1 Co1 N1 79.32(6) 3_556 3_556 ?
O1 Co1 N1 100.68(6) . 3_556 ?
O1 Co1 N1 100.68(6) 3_556 . ?
O1 Co1 N1 79.32(6) . . ?
N1 Co1 N1 180.0 3_556 . ?
O1 Co1 N3 91.08(6) 3_556 . ?
O1 Co1 N3 88.92(6) . . ?
N1 Co1 N3 89.87(6) 3_556 . ?
N1 Co1 N3 90.13(6) . . ?
O1 Co1 N3 88.92(6) 3_556 3_556 ?
O1 Co1 N3 91.08(6) . 3_556 ?
N1 Co1 N3 90.13(6) 3_556 3_556 ?
N1 Co1 N3 89.87(6) . 3_556 ?
N3 Co1 N3 180.0 . 3_556 ?
C6 N1 C2 118.84(16) . . ?
C6 N1 Co1 128.30(13) . . ?
C2 N1 Co1 112.84(12) . . ?
C1 O1 Co1 116.85(12) . . ?
N1 C2 C3 121.98(17) . . ?
N1 C2 C1 114.62(16) . . ?
C3 C2 C1 123.40(16) . . ?
C11 N3 C12 116.21(18) . . ?
C11 N3 Co1 121.38(13) . . ?
C12 N3 Co1 122.41(14) . . ?
C7 N2 C8 125.95(18) . . ?
O2 C1 O1 127.44(19) . . ?
O2 C1 C2 116.49(17) . . ?
O1 C1 C2 116.07(16) . . ?
C2 C3 C4 118.55(18) . . ?
C2 C3 C7 123.21(18) . . ?
C4 C3 C7 118.10(18) . . ?
N3 C12 C8 123.88(19) . 4_665 ?
O3 C7 N2 125.09(19) . . ?
O3 C7 C3 119.76(18) . . ?
N2 C7 C3 114.97(17) . . ?
N1 C6 C5 122.0(2) . . ?
C9 C8 C12 118.73(18) . 4_566 ?
C9 C8 N2 124.18(19) . . ?
C12 C8 N2 117.09(18) 4_566 . ?
C10 C9 C8 117.5(2) 4_566 . ?
C4 C5 C6 119.4(2) . . ?
N3 C11 C10 123.6(2) . . ?
C5 C4 C3 119.3(2) . . ?
C11 C10 C9 120.1(2) . 4_665 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.18
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.054















