# 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_150908a
_database_code_depnum_ccdc_archive 'CCDC 1514291'
_audit_update_record             
;
2016-11-02 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H31 Co N3 O11'
_chemical_formula_weight         716.55

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           Orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   16.6121(15)
_cell_length_b                   15.1060(14)
_cell_length_c                   26.457(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6639.2(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4219
_cell_measurement_theta_min      2.3835
_cell_measurement_theta_max      25.7465

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2968
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7961
_exptl_absorpt_correction_T_max  0.9387
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            32203
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5849
_reflns_number_gt                3538
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1232P)²] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5849
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.2150
_refine_ls_wR_factor_gt          0.1885
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.010
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.52871(4) 0.43120(5) 0.39643(2) 0.0308(2) Uani 1 1 d . . .
N1 N 0.4434(3) 0.4496(3) 0.33520(15) 0.0336(10) Uani 1 1 d . . .
N2 N 0.6247(2) 0.4356(3) 0.34360(14) 0.0332(10) Uani 1 1 d . . .
N3 N 0.7301(4) 0.1504(5) 0.4658(3) 0.100(2) Uani 1 1 d . . .
O1 O 0.5069(2) 0.2928(2) 0.38765(13) 0.0391(9) Uani 1 1 d . . .
O2 O 0.3739(2) 0.2957(3) 0.39949(14) 0.0468(10) Uani 1 1 d . . .
O3 O 0.5490(2) 0.1614(3) 0.31986(13) 0.0485(10) Uani 1 1 d . . .
O4 O 0.4343(2) 0.2250(2) 0.15829(13) 0.0416(9) Uani 1 1 d . . .
O5 O 0.7343(2) 0.2754(3) 0.14025(15) 0.0600(12) Uani 1 1 d . . .
H5 H 0.7814 0.2867 0.1338 0.090 Uiso 1 1 calc R . .
O6 O 0.7872(2) 0.2170(3) 0.21036(15) 0.0529(11) Uani 1 1 d . . .
O7 O 0.4610(2) 0.0690(2) 0.09580(13) 0.0396(9) Uani 1 1 d . . .
O8 O 0.5697(2) 0.1053(2) 0.05049(13) 0.0432(9) Uani 1 1 d . . .
C1 C 0.4389(3) 0.2574(4) 0.38722(18) 0.0352(12) Uani 1 1 d . . .
C2 C 0.4308(3) 0.1617(3) 0.37316(18) 0.0353(12) Uani 1 1 d . . .
C3 C 0.3683(4) 0.1129(4) 0.3947(2) 0.0483(15) Uani 1 1 d . . .
H3 H 0.3341 0.1398 0.4180 0.058 Uiso 1 1 calc R . .
C4 C 0.3561(4) 0.0231(4) 0.3816(2) 0.0608(18) Uani 1 1 d . . .
H4 H 0.3154 -0.0094 0.3971 0.073 Uiso 1 1 calc R . .
C5 C 0.4051(5) -0.0164(5) 0.3456(3) 0.072(2) Uani 1 1 d . . .
H5A H 0.3955 -0.0746 0.3358 0.086 Uiso 1 1 calc R . .
C6 C 0.4690(4) 0.0306(4) 0.3237(3) 0.0587(17) Uani 1 1 d . . .
H6 H 0.5025 0.0039 0.3000 0.070 Uiso 1 1 calc R . .
C7 C 0.4812(3) 0.1191(4) 0.33843(19) 0.0403(13) Uani 1 1 d . . .
C8 C 0.5547(3) 0.1810(3) 0.26867(19) 0.0366(13) Uani 1 1 d . . .
C9 C 0.4888(3) 0.1900(3) 0.23721(18) 0.0349(12) Uani 1 1 d . . .
H9 H 0.4369 0.1788 0.2488 0.042 Uiso 1 1 calc R . .
C10 C 0.5028(3) 0.2164(3) 0.18750(19) 0.0359(12) Uani 1 1 d . . .
C11 C 0.5800(3) 0.2345(3) 0.1694(2) 0.0391(13) Uani 1 1 d . . .
H11 H 0.5883 0.2538 0.1364 0.047 Uiso 1 1 calc R . .
C12 C 0.6446(3) 0.2225(3) 0.2030(2) 0.0372(12) Uani 1 1 d . . .
C13 C 0.6332(3) 0.1963(3) 0.2523(2) 0.0379(13) Uani 1 1 d . . .
H13 H 0.6766 0.1891 0.2741 0.046 Uiso 1 1 calc R . .
C14 C 0.7296(3) 0.2381(4) 0.1853(2) 0.0406(13) Uani 1 1 d . . .
C15 C 0.5039(3) 0.1222(3) 0.07221(18) 0.0354(12) Uani 1 1 d . . .
C16 C 0.4425(3) 0.2630(4) 0.10995(19) 0.0392(13) Uani 1 1 d . . .
C17 C 0.4746(3) 0.2174(4) 0.0694(2) 0.0410(13) Uani 1 1 d . . .
C18 C 0.4809(4) 0.2609(4) 0.0227(2) 0.0513(16) Uani 1 1 d . . .
H18 H 0.5028 0.2313 -0.0049 0.062 Uiso 1 1 calc R . .
C19 C 0.4548(5) 0.3474(4) 0.0172(3) 0.068(2) Uani 1 1 d . . .
H19 H 0.4589 0.3754 -0.0140 0.081 Uiso 1 1 calc R . .
C20 C 0.4219(5) 0.3933(5) 0.0589(3) 0.075(2) Uani 1 1 d . . .
H20 H 0.4044 0.4514 0.0553 0.090 Uiso 1 1 calc R . .
C21 C 0.4159(4) 0.3506(4) 0.1058(2) 0.0583(17) Uani 1 1 d . . .
H21 H 0.3947 0.3800 0.1337 0.070 Uiso 1 1 calc R . .
C22 C 0.44891(18) 0.3983(2) 0.29422(10) 0.0391(13) Uani 1 1 d . . .
H22 H 0.4949 0.3640 0.2900 0.047 Uiso 1 1 calc R . .
O9 O 0.61522(18) 0.4023(2) 0.45084(10) 0.0404(9) Uani 1 1 d R . .
H9B H 0.5958 0.3618 0.4696 0.048 Uiso 1 1 d R . .
H9C H 0.6204 0.4481 0.4692 0.048 Uiso 1 1 d R . .
O10 O 0.4386(2) 0.4281(2) 0.45390(12) 0.0403(9) Uani 1 1 d . . .
H10B H 0.4064 0.3850 0.4499 0.048 Uiso 1 1 d R . .
H10C H 0.4121 0.4762 0.4550 0.048 Uiso 1 1 d R . .
O11 O 0.7587(4) 0.0093(5) 0.4536(4) 0.158(4) Uani 1 1 d . . .
C23 C 0.3883(3) 0.3938(4) 0.2572(2) 0.0388(13) Uani 1 1 d . . .
H23 H 0.3936 0.3559 0.2297 0.047 Uiso 1 1 calc R . .
C24 C 0.3205(3) 0.4468(3) 0.26240(18) 0.0327(12) Uani 1 1 d . . .
C25 C 0.3157(3) 0.5025(4) 0.30464(19) 0.0394(13) Uani 1 1 d . . .
H25 H 0.2713 0.5391 0.3091 0.047 Uiso 1 1 calc R . .
C26 C 0.3782(3) 0.5026(4) 0.3402(2) 0.0405(13) Uani 1 1 d . . .
H26 H 0.3749 0.5402 0.3679 0.049 Uiso 1 1 calc R . .
C27 C 0.6395(3) 0.5092(4) 0.3164(2) 0.0419(13) Uani 1 1 d . . .
H27 H 0.6058 0.5578 0.3207 0.050 Uiso 1 1 calc R . .
C28 C 0.7032(3) 0.5160(4) 0.2820(2) 0.0432(14) Uani 1 1 d . . .
H28 H 0.7115 0.5683 0.2642 0.052 Uiso 1 1 calc R . .
C29 C 0.7535(3) 0.4444(3) 0.27478(17) 0.0342(12) Uani 1 1 d . . .
C30 C 0.7385(3) 0.3682(4) 0.30354(19) 0.0415(13) Uani 1 1 d . . .
H30 H 0.7718 0.3189 0.3002 0.050 Uiso 1 1 calc R . .
C31 C 0.6744(3) 0.3661(4) 0.33694(19) 0.0408(13) Uani 1 1 d . . .
H31 H 0.6652 0.3148 0.3555 0.049 Uiso 1 1 calc R . .
C32 C 0.7712(6) 0.0831(8) 0.4642(5) 0.125(4) Uani 1 1 d . . .
H32 H 0.8244 0.0930 0.4736 0.150 Uiso 1 1 calc R . .
C33 C 0.6544(11) 0.1490(11) 0.4345(11) 0.334(15) Uani 1 1 d . . .
H33A H 0.6588 0.1042 0.4089 0.501 Uiso 1 1 calc R . .
H33B H 0.6469 0.2057 0.4188 0.501 Uiso 1 1 calc R . .
H33C H 0.6092 0.1362 0.4559 0.501 Uiso 1 1 calc R . .
C34 C 0.7520(8) 0.2391(8) 0.4824(6) 0.171(6) Uani 1 1 d . . .
H34A H 0.8081 0.2405 0.4911 0.257 Uiso 1 1 calc R . .
H34B H 0.7204 0.2548 0.5114 0.257 Uiso 1 1 calc R . .
H34C H 0.7418 0.2806 0.4556 0.257 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 O9 2.081(3) . ?
Co1 O7 2.099(4) 4_655 ?
Co1 N2 2.121(4) . ?
Co1 O10 2.134(4) . ?
Co1 O1 2.135(4) . ?
Co1 N1 2.170(4) . ?
N1 C22 1.335(5) . ?
N1 C26 1.353(7) . ?
N2 C31 1.347(7) . ?
N2 C27 1.347(6) . ?
N3 C32 1.225(11) . ?
N3 C34 1.456(12) . ?
N3 C33 1.505(17) . ?
O1 C1 1.251(6) . ?
O2 C1 1.267(6) . ?
O3 C7 1.385(6) . ?
O3 C8 1.390(6) . ?
O4 C10 1.382(6) . ?
O4 C16 1.409(6) . ?
O5 C14 1.320(6) . ?
O5 H5 0.8200 . ?
O6 C14 1.208(6) . ?
O7 C15 1.241(6) . ?
O7 Co1 2.099(4) 4_645 ?
O8 C15 1.260(6) . ?
C1 C2 1.498(7) . ?
C2 C3 1.396(8) . ?
C2 C7 1.399(7) . ?
C3 C4 1.414(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(9) . ?
C5 H5A 0.9300 . ?
C6 C7 1.408(8) . ?
C6 H6 0.9300 . ?
C8 C9 1.383(7) . ?
C8 C13 1.393(7) . ?
C9 C10 1.394(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.396(7) . ?
C11 C12 1.405(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(7) . ?
C12 C14 1.507(8) . ?
C13 H13 0.9300 . ?
C15 C17 1.521(7) . ?
C16 C17 1.382(7) . ?
C16 C21 1.398(8) . ?
C17 C18 1.404(7) . ?
C18 C19 1.385(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.413(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.402(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.406(6) . ?
C22 H22 0.9300 . ?
O9 H9B 0.8500 . ?
O9 H9C 0.8499 . ?
O10 H10B 0.8501 . ?
O10 H10C 0.8500 . ?
O11 C32 1.168(11) . ?
C23 C24 1.389(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.401(7) . ?
C24 C29 1.486(7) 6_556 ?
C25 C26 1.401(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.399(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.403(7) . ?
C29 C24 1.486(7) 6_656 ?
C30 C31 1.385(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
O9 Co1 O7 94.84(13) . 4_655 ?
O9 Co1 N2 86.75(13) . . ?
O7 Co1 N2 88.43(15) 4_655 . ?
O9 Co1 O10 89.25(13) . . ?
O7 Co1 O10 90.50(14) 4_655 . ?
N2 Co1 O10 175.75(14) . . ?
O9 Co1 O1 89.22(13) . . ?
O7 Co1 O1 174.87(14) 4_655 . ?
N2 Co1 O1 94.94(15) . . ?
O10 Co1 O1 86.41(14) . . ?
O9 Co1 N1 173.93(14) . . ?
O7 Co1 N1 89.98(14) 4_655 . ?
N2 Co1 N1 89.71(15) . . ?
O10 Co1 N1 94.40(15) . . ?
O1 Co1 N1 86.18(15) . . ?
C22 N1 C26 118.5(4) . . ?
C22 N1 Co1 119.2(3) . . ?
C26 N1 Co1 121.7(3) . . ?
C31 N2 C27 117.4(5) . . ?
C31 N2 Co1 121.5(4) . . ?
C27 N2 Co1 121.0(4) . . ?
C32 N3 C34 129.4(9) . . ?
C32 N3 C33 115.8(11) . . ?
C34 N3 C33 112.8(9) . . ?
C1 O1 Co1 125.0(3) . . ?
C7 O3 C8 120.0(4) . . ?
C10 O4 C16 117.7(4) . . ?
C14 O5 H5 109.5 . . ?
C15 O7 Co1 130.1(3) . 4_645 ?
O1 C1 O2 124.9(5) . . ?
O1 C1 C2 119.7(5) . . ?
O2 C1 C2 115.4(5) . . ?
C3 C2 C7 118.1(5) . . ?
C3 C2 C1 118.3(5) . . ?
C7 C2 C1 123.6(5) . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.6(7) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C7 118.5(6) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
O3 C7 C2 120.5(5) . . ?
O3 C7 C6 117.2(5) . . ?
C2 C7 C6 122.2(5) . . ?
C9 C8 O3 123.6(5) . . ?
C9 C8 C13 122.6(5) . . ?
O3 C8 C13 113.7(5) . . ?
C8 C9 C10 117.6(5) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
O4 C10 C9 114.6(5) . . ?
O4 C10 C11 123.1(5) . . ?
C9 C10 C11 122.3(5) . . ?
C10 C11 C12 117.3(5) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
C13 C12 C11 122.1(5) . . ?
C13 C12 C14 117.9(5) . . ?
C11 C12 C14 119.9(5) . . ?
C12 C13 C8 118.1(5) . . ?
C12 C13 H13 121.0 . . ?
C8 C13 H13 121.0 . . ?
O6 C14 O5 124.2(5) . . ?
O6 C14 C12 122.1(5) . . ?
O5 C14 C12 113.7(5) . . ?
O7 C15 O8 126.6(5) . . ?
O7 C15 C17 116.9(5) . . ?
O8 C15 C17 116.5(5) . . ?
C17 C16 C21 122.2(5) . . ?
C17 C16 O4 122.6(5) . . ?
C21 C16 O4 115.2(5) . . ?
C16 C17 C18 118.6(5) . . ?
C16 C17 C15 123.9(5) . . ?
C18 C17 C15 117.5(5) . . ?
C19 C18 C17 120.7(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.1(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.5(7) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C16 C21 C20 118.8(6) . . ?
C16 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
N1 C22 C23 123.0(4) . . ?
N1 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
Co1 O9 H9B 107.0 . . ?
Co1 O9 H9C 107.1 . . ?
H9B O9 H9C 106.9 . . ?
Co1 O10 H10B 111.6 . . ?
Co1 O10 H10C 111.6 . . ?
H10B O10 H10C 109.4 . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 118.1(5) . . ?
C23 C24 C29 121.9(4) . 6_556 ?
C25 C24 C29 120.0(5) . 6_556 ?
C24 C25 C26 119.6(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N1 C26 C25 121.8(5) . . ?
N1 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
N2 C27 C28 123.1(5) . . ?
N2 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C29 C28 C27 119.3(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 117.5(5) . . ?
C28 C29 C24 121.8(5) . 6_656 ?
C30 C29 C24 120.7(5) . 6_656 ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
N2 C31 C30 122.6(5) . . ?
N2 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
O11 C32 N3 134.4(11) . . ?
O11 C32 H32 112.8 . . ?
N3 C32 H32 112.8 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
O7 Co1 N1 C22 138.0(3) 4_655 . . . ?
N2 Co1 N1 C22 49.6(3) . . . . ?
O10 Co1 N1 C22 -131.5(3) . . . . ?
O1 Co1 N1 C22 -45.4(3) . . . . ?
O7 Co1 N1 C26 -51.3(4) 4_655 . . . ?
N2 Co1 N1 C26 -139.8(4) . . . . ?
O10 Co1 N1 C26 39.2(4) . . . . ?
O1 Co1 N1 C26 125.3(4) . . . . ?
O9 Co1 N2 C31 56.7(4) . . . . ?
O7 Co1 N2 C31 151.7(4) 4_655 . . . ?
O1 Co1 N2 C31 -32.2(4) . . . . ?
N1 Co1 N2 C31 -118.3(4) . . . . ?
O9 Co1 N2 C27 -121.4(4) . . . . ?
O7 Co1 N2 C27 -26.4(4) 4_655 . . . ?
O1 Co1 N2 C27 149.7(4) . . . . ?
N1 Co1 N2 C27 63.5(4) . . . . ?
O9 Co1 O1 C1 132.0(4) . . . . ?
N2 Co1 O1 C1 -141.3(4) . . . . ?
O10 Co1 O1 C1 42.7(4) . . . . ?
N1 Co1 O1 C1 -51.9(4) . . . . ?
Co1 O1 C1 O2 -11.3(7) . . . . ?
Co1 O1 C1 C2 171.0(3) . . . . ?
O1 C1 C2 C3 149.7(5) . . . . ?
O2 C1 C2 C3 -28.2(7) . . . . ?
O1 C1 C2 C7 -32.3(7) . . . . ?
O2 C1 C2 C7 149.8(5) . . . . ?
C7 C2 C3 C4 -0.2(8) . . . . ?
C1 C2 C3 C4 177.9(5) . . . . ?
C2 C3 C4 C5 -2.3(9) . . . . ?
C3 C4 C5 C6 3.0(10) . . . . ?
C4 C5 C6 C7 -1.3(10) . . . . ?
C8 O3 C7 C2 -116.2(5) . . . . ?
C8 O3 C7 C6 68.2(7) . . . . ?
C3 C2 C7 O3 -173.3(5) . . . . ?
C1 C2 C7 O3 8.7(8) . . . . ?
C3 C2 C7 C6 2.0(8) . . . . ?
C1 C2 C7 C6 -176.0(5) . . . . ?
C5 C6 C7 O3 174.1(6) . . . . ?
C5 C6 C7 C2 -1.3(9) . . . . ?
C7 O3 C8 C9 23.4(8) . . . . ?
C7 O3 C8 C13 -160.4(5) . . . . ?
O3 C8 C9 C10 175.2(5) . . . . ?
C13 C8 C9 C10 -0.7(8) . . . . ?
C16 O4 C10 C9 171.4(4) . . . . ?
C16 O4 C10 C11 -7.1(7) . . . . ?
C8 C9 C10 O4 -179.3(4) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
O4 C10 C11 C12 -179.6(5) . . . . ?
C9 C10 C11 C12 2.0(7) . . . . ?
C10 C11 C12 C13 -1.9(8) . . . . ?
C10 C11 C12 C14 178.0(5) . . . . ?
C11 C12 C13 C8 0.5(8) . . . . ?
C14 C12 C13 C8 -179.4(5) . . . . ?
C9 C8 C13 C12 0.9(8) . . . . ?
O3 C8 C13 C12 -175.4(4) . . . . ?
C13 C12 C14 O6 10.3(8) . . . . ?
C11 C12 C14 O6 -169.6(5) . . . . ?
C13 C12 C14 O5 -170.4(5) . . . . ?
C11 C12 C14 O5 9.6(7) . . . . ?
Co1 O7 C15 O8 -6.9(8) 4_645 . . . ?
Co1 O7 C15 C17 173.5(3) 4_645 . . . ?
C10 O4 C16 C17 75.9(6) . . . . ?
C10 O4 C16 C21 -104.1(6) . . . . ?
C21 C16 C17 C18 0.3(9) . . . . ?
O4 C16 C17 C18 -179.7(5) . . . . ?
C21 C16 C17 C15 -179.8(6) . . . . ?
O4 C16 C17 C15 0.3(8) . . . . ?
O7 C15 C17 C16 43.0(8) . . . . ?
O8 C15 C17 C16 -136.6(5) . . . . ?
O7 C15 C17 C18 -137.0(5) . . . . ?
O8 C15 C17 C18 43.3(7) . . . . ?
C16 C17 C18 C19 -0.6(9) . . . . ?
C15 C17 C18 C19 179.4(6) . . . . ?
C17 C18 C19 C20 0.5(10) . . . . ?
C18 C19 C20 C21 0.0(11) . . . . ?
C17 C16 C21 C20 0.1(9) . . . . ?
O4 C16 C21 C20 -179.9(5) . . . . ?
C19 C20 C21 C16 -0.3(10) . . . . ?
C26 N1 C22 C23 -3.1(6) . . . . ?
Co1 N1 C22 C23 167.8(3) . . . . ?
N1 C22 C23 C24 2.0(7) . . . . ?
C22 C23 C24 C25 -0.1(7) . . . . ?
C22 C23 C24 C29 -179.0(4) . . . 6_556 ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C29 C24 C25 C26 178.4(5) 6_556 . . . ?
C22 N1 C26 C25 2.4(7) . . . . ?
Co1 N1 C26 C25 -168.3(4) . . . . ?
C24 C25 C26 N1 -0.6(8) . . . . ?
C31 N2 C27 C28 0.3(7) . . . . ?
Co1 N2 C27 C28 178.5(4) . . . . ?
N2 C27 C28 C29 0.5(8) . . . . ?
C27 C28 C29 C30 -1.2(7) . . . . ?
C27 C28 C29 C24 178.1(5) . . . 6_656 ?
C28 C29 C30 C31 1.2(7) . . . . ?
C24 C29 C30 C31 -178.1(5) 6_656 . . . ?
C27 N2 C31 C30 -0.3(7) . . . . ?
Co1 N2 C31 C30 -178.4(4) . . . . ?
C29 C30 C31 N2 -0.5(8) . . . . ?
C34 N3 C32 O11 176.4(16) . . . . ?
C33 N3 C32 O11 -21(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.094
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_150919e
_database_code_depnum_ccdc_archive 'CCDC 1514292'
_audit_update_record             
;
2016-11-02 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H27 Co N3 O8'
_chemical_formula_weight         724.57

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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_symmetry_space_group_name_Hall  '-P 1   '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8280(8)
_cell_length_b                   13.1261(11)
_cell_length_c                   14.0239(12)
_cell_angle_alpha                91.9290(10)
_cell_angle_beta                 106.802(2)
_cell_angle_gamma                100.302(2)
_cell_volume                     1697.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2041
_cell_measurement_theta_min      2.268
_cell_measurement_theta_max      22.4385

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             746
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8355
_exptl_absorpt_correction_T_max  0.9150
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            8695
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5888
_reflns_number_gt                3596
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0704P)²] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5888
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1599
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 1.00010(6) 0.23636(5) 0.92780(4) 0.0386(2) Uani 1 1 d . . .
O1 O 1.1075(3) 0.3420(2) 0.8550(2) 0.0479(8) Uani 1 1 d . . .
O2 O 1.1900(3) 0.1987(3) 0.8834(2) 0.0525(8) Uani 1 1 d . . .
O3 O 1.2561(3) 0.4931(2) 0.7696(2) 0.0498(8) Uani 1 1 d . . .
O4 O 0.8647(4) 0.2855(3) 0.4722(2) 0.0605(9) Uani 1 1 d . . .
O5 O 0.6841(3) 0.3730(3) 0.4432(2) 0.0593(9) Uani 1 1 d . . .
H5 H 0.6469 0.3283 0.3960 0.089 Uiso 1 1 calc R . .
O6 O 0.8513(3) 0.6593(2) 0.7246(2) 0.0496(8) Uani 1 1 d . . .
O7 O 0.8792(3) 0.7372(2) 0.9166(2) 0.0481(8) Uani 1 1 d . . .
O8 O 1.0566(4) 0.8702(2) 0.9692(2) 0.0559(9) Uani 1 1 d . . .
N1 N 0.8527(4) 0.1502(3) 0.7996(3) 0.0405(9) Uani 1 1 d . . .
N2 N 0.8502(4) 0.3260(3) 0.9417(3) 0.0405(9) Uani 1 1 d . . .
N3 N 0.4170(4) 0.7532(3) 0.7273(3) 0.0472(10) Uani 1 1 d . . .
C1 C 1.1932(4) 0.2840(4) 0.8456(3) 0.0390(10) Uani 1 1 d . . .
C2 C 1.2938(5) 0.3141(4) 0.7840(3) 0.0436(11) Uani 1 1 d . . .
C3 C 1.3691(5) 0.2399(4) 0.7620(4) 0.0631(15) Uani 1 1 d . . .
H3 H 1.3530 0.1746 0.7851 0.076 Uiso 1 1 calc R . .
C4 C 1.4655(7) 0.2595(5) 0.7078(5) 0.086(2) Uani 1 1 d . . .
H4 H 1.5160 0.2093 0.6959 0.103 Uiso 1 1 calc R . .
C5 C 1.4859(7) 0.3575(6) 0.6707(5) 0.092(2) Uani 1 1 d . . .
H5A H 1.5491 0.3714 0.6324 0.110 Uiso 1 1 calc R . .
C6 C 1.4130(6) 0.4349(5) 0.6900(4) 0.0739(17) Uani 1 1 d . . .
H6 H 1.4275 0.4997 0.6655 0.089 Uiso 1 1 calc R . .
C7 C 1.3182(5) 0.4118(4) 0.7469(3) 0.0481(12) Uani 1 1 d . . .
C8 C 1.1151(5) 0.4974(3) 0.7140(3) 0.0418(11) Uani 1 1 d . . .
C9 C 1.0365(5) 0.4270(3) 0.6314(3) 0.0397(10) Uani 1 1 d . . .
H9 H 1.0771 0.3750 0.6103 0.048 Uiso 1 1 calc R . .
C10 C 0.8957(5) 0.4371(3) 0.5815(3) 0.0403(11) Uani 1 1 d . . .
C11 C 0.8321(5) 0.5150(3) 0.6094(3) 0.0417(11) Uani 1 1 d . . .
H11 H 0.7379 0.5206 0.5749 0.050 Uiso 1 1 calc R . .
C12 C 0.9151(5) 0.5840(3) 0.6909(3) 0.0404(11) Uani 1 1 d . . .
C13 C 1.0561(5) 0.5766(3) 0.7442(3) 0.0426(11) Uani 1 1 d . . .
H13 H 1.1095 0.6238 0.7988 0.051 Uiso 1 1 calc R . .
C14 C 0.8142(5) 0.3574(4) 0.4930(3) 0.0429(11) Uani 1 1 d . . .
C15 C 0.9049(4) 0.7622(3) 0.7110(3) 0.0401(11) Uani 1 1 d . . .
C16 C 0.9031(6) 0.7869(4) 0.6157(4) 0.0619(14) Uani 1 1 d . . .
H16 H 0.8693 0.7359 0.5621 0.074 Uiso 1 1 calc R . .
C17 C 0.9533(7) 0.8903(5) 0.6017(4) 0.0758(17) Uani 1 1 d . . .
H17 H 0.9504 0.9085 0.5377 0.091 Uiso 1 1 calc R . .
C18 C 1.0080(6) 0.9667(4) 0.6829(4) 0.0636(14) Uani 1 1 d . . .
H18 H 1.0433 1.0348 0.6729 0.076 Uiso 1 1 calc R . .
C19 C 1.0094(5) 0.9406(3) 0.7787(4) 0.0476(12) Uani 1 1 d . . .
H19 H 1.0457 0.9911 0.8326 0.057 Uiso 1 1 calc R . .
C20 C 0.9555(4) 0.8370(3) 0.7937(3) 0.0386(10) Uani 1 1 d . . .
C21 C 0.9631(5) 0.8133(3) 0.8989(3) 0.0387(10) Uani 1 1 d . . .
C22 C 0.8554(5) 0.4217(3) 0.9119(3) 0.0452(11) Uani 1 1 d . . .
H22 H 0.9269 0.4474 0.8828 0.054 Uiso 1 1 calc R . .
C23 C 0.7598(5) 0.4858(4) 0.9216(3) 0.0483(12) Uani 1 1 d . . .
H23 H 0.7678 0.5520 0.8994 0.058 Uiso 1 1 calc R . .
C24 C 0.6518(5) 0.4480(3) 0.9656(3) 0.0418(11) Uani 1 1 d . . .
C25 C 0.6436(5) 0.3476(4) 0.9936(4) 0.0522(12) Uani 1 1 d . . .
H25 H 0.5710 0.3190 1.0208 0.063 Uiso 1 1 calc R . .
C26 C 0.7434(5) 0.2891(4) 0.9813(4) 0.0524(12) Uani 1 1 d . . .
H26 H 0.7361 0.2219 1.0011 0.063 Uiso 1 1 calc R . .
C27 C 0.8403(5) 0.1811(4) 0.7074(3) 0.0493(12) Uani 1 1 d . . .
H27 H 0.9044 0.2398 0.7007 0.059 Uiso 1 1 calc R . .
C28 C 0.7358(5) 0.1294(4) 0.6213(4) 0.0521(12) Uani 1 1 d . . .
H28 H 0.7313 0.1530 0.5589 0.063 Uiso 1 1 calc R . .
C29 C 0.6387(5) 0.0421(4) 0.6304(3) 0.0469(12) Uani 1 1 d . . .
C30 C 0.5213(5) -0.0153(4) 0.5431(3) 0.0558(13) Uani 1 1 d . . .
H30 H 0.4744 -0.0804 0.5529 0.067 Uiso 1 1 calc R . .
C31 C 0.6516(5) 0.0108(4) 0.7261(3) 0.0571(14) Uani 1 1 d . . .
H31 H 0.5870 -0.0465 0.7349 0.069 Uiso 1 1 calc R . .
C32 C 0.7592(5) 0.0641(4) 0.8076(3) 0.0494(12) Uani 1 1 d . . .
H32 H 0.7679 0.0401 0.8703 0.059 Uiso 1 1 calc R . .
C33 C 0.5521(4) 0.5139(4) 0.9786(3) 0.0439(11) Uani 1 1 d . . .
H33 H 0.5619 0.5795 0.9553 0.053 Uiso 1 1 calc R . .
C34 C 0.3597(5) 0.8853(4) 0.8256(3) 0.0524(13) Uani 1 1 d . . .
H34 H 0.2956 0.9274 0.8322 0.063 Uiso 1 1 calc R . .
C35 C 0.3264(5) 0.8152(4) 0.7399(3) 0.0518(13) Uani 1 1 d . . .
H35 H 0.2389 0.8116 0.6901 0.062 Uiso 1 1 calc R . .
C36 C 0.5416(5) 0.7576(4) 0.7999(3) 0.0475(12) Uani 1 1 d . . .
H36 H 0.6029 0.7138 0.7917 0.057 Uiso 1 1 calc R . .
C37 C 0.5845(5) 0.8250(3) 0.8879(3) 0.0410(11) Uani 1 1 d . . .
H37 H 0.6726 0.8263 0.9363 0.049 Uiso 1 1 calc R . .
C38 C 0.4921(4) 0.8901(3) 0.9012(3) 0.0383(10) Uani 1 1 d . . .
C39 C 0.5366(5) 0.9640(3) 0.9910(3) 0.0464(11) Uani 1 1 d . . .
H39 H 0.6229 0.9606 1.0394 0.056 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 O1 2.068(3) . ?
Co1 N2 2.089(3) . ?
Co1 N1 2.094(3) . ?
Co1 O7 2.144(3) 2_767 ?
Co1 O8 2.163(3) 2_767 ?
Co1 O2 2.257(3) . ?
Co1 C21 2.479(4) 2_767 ?
O1 C1 1.263(5) . ?
O2 C1 1.253(5) . ?
O3 C7 1.390(5) . ?
O3 C8 1.393(5) . ?
O4 C14 1.206(5) . ?
O5 C14 1.323(5) . ?
O5 H5 0.8200 . ?
O6 C12 1.399(5) . ?
O6 C15 1.400(5) . ?
O7 C21 1.257(5) . ?
O7 Co1 2.144(3) 2_767 ?
O8 C21 1.247(5) . ?
O8 Co1 2.163(3) 2_767 ?
N1 C27 1.346(5) . ?
N1 C32 1.353(5) . ?
N2 C22 1.334(5) . ?
N2 C26 1.347(5) . ?
N3 C36 1.338(5) . ?
N3 C35 1.351(6) . ?
C1 C2 1.502(6) . ?
C2 C3 1.401(6) . ?
C2 C7 1.407(6) . ?
C3 C4 1.373(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.407(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.394(6) . ?
C6 H6 0.9300 . ?
C8 C13 1.387(6) . ?
C8 C9 1.395(6) . ?
C9 C10 1.391(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(6) . ?
C10 C14 1.522(6) . ?
C11 C12 1.384(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(6) . ?
C13 H13 0.9300 . ?
C15 C16 1.381(6) . ?
C15 C20 1.404(5) . ?
C16 C17 1.399(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.404(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.413(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.502(6) . ?
C21 Co1 2.479(4) 2_767 ?
C22 C23 1.399(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.402(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(6) . ?
C24 C33 1.461(6) . ?
C25 C26 1.394(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.397(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(6) . ?
C28 H28 0.9300 . ?
C29 C31 1.394(6) . ?
C29 C30 1.486(6) . ?
C30 C30 1.264(9) 2_656 ?
C30 H30 0.9300 . ?
C31 C32 1.378(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C33 1.335(8) 2_667 ?
C33 H33 0.9300 . ?
C34 C35 1.410(6) . ?
C34 C38 1.411(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.407(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.397(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.471(6) . ?
C39 C39 1.344(8) 2_677 ?
C39 H39 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
O1 Co1 N2 95.88(13) . . ?
O1 Co1 N1 96.94(13) . . ?
N2 Co1 N1 91.92(13) . . ?
O1 Co1 O7 106.51(12) . 2_767 ?
N2 Co1 O7 93.81(12) . 2_767 ?
N1 Co1 O7 155.12(13) . 2_767 ?
O1 Co1 O8 165.12(12) . 2_767 ?
N2 Co1 O8 92.50(13) . 2_767 ?
N1 Co1 O8 95.04(13) . 2_767 ?
O7 Co1 O8 60.55(11) 2_767 2_767 ?
O1 Co1 O2 60.42(11) . . ?
N2 Co1 O2 156.30(13) . . ?
N1 Co1 O2 91.46(12) . . ?
O7 Co1 O2 92.93(11) 2_767 . ?
O8 Co1 O2 110.56(12) 2_767 . ?
O1 Co1 C21 136.88(14) . 2_767 ?
N2 Co1 C21 91.66(13) . 2_767 ?
N1 Co1 C21 125.23(15) . 2_767 ?
O7 Co1 C21 30.47(12) 2_767 2_767 ?
O8 Co1 C21 30.20(12) 2_767 2_767 ?
O2 Co1 C21 105.40(12) . 2_767 ?
C1 O1 Co1 93.7(3) . . ?
C1 O2 Co1 85.4(3) . . ?
C7 O3 C8 119.2(3) . . ?
C14 O5 H5 109.5 . . ?
C12 O6 C15 115.8(3) . . ?
C21 O7 Co1 89.7(2) . 2_767 ?
C21 O8 Co1 89.1(3) . 2_767 ?
C27 N1 C32 117.5(4) . . ?
C27 N1 Co1 122.0(3) . . ?
C32 N1 Co1 120.4(3) . . ?
C22 N2 C26 117.1(4) . . ?
C22 N2 Co1 121.8(3) . . ?
C26 N2 Co1 121.1(3) . . ?
C36 N3 C35 118.5(4) . . ?
O2 C1 O1 120.3(4) . . ?
O2 C1 C2 119.6(4) . . ?
O1 C1 C2 119.9(4) . . ?
C3 C2 C7 117.5(4) . . ?
C3 C2 C1 117.8(4) . . ?
C7 C2 C1 124.7(4) . . ?
C4 C3 C2 122.8(5) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 118.2(6) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 121.5(6) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C7 C6 C5 118.1(6) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
O3 C7 C6 115.8(5) . . ?
O3 C7 C2 122.2(4) . . ?
C6 C7 C2 121.9(5) . . ?
C13 C8 O3 116.4(4) . . ?
C13 C8 C9 121.2(4) . . ?
O3 C8 C9 122.4(4) . . ?
C10 C9 C8 118.0(4) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C11 C10 C9 122.8(4) . . ?
C11 C10 C14 121.4(4) . . ?
C9 C10 C14 115.8(4) . . ?
C12 C11 C10 117.1(4) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
C11 C12 C13 122.4(4) . . ?
C11 C12 O6 118.5(4) . . ?
C13 C12 O6 119.0(4) . . ?
C8 C13 C12 118.5(4) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
O4 C14 O5 123.7(4) . . ?
O4 C14 C10 121.9(4) . . ?
O5 C14 C10 114.3(4) . . ?
C16 C15 O6 118.5(4) . . ?
C16 C15 C20 122.3(4) . . ?
O6 C15 C20 119.2(4) . . ?
C15 C16 C17 118.5(5) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C18 120.8(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 119.9(5) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 118.5(4) . . ?
C15 C20 C21 124.2(4) . . ?
C19 C20 C21 117.3(4) . . ?
O8 C21 O7 120.2(4) . . ?
O8 C21 C20 118.4(4) . . ?
O7 C21 C20 121.3(4) . . ?
O8 C21 Co1 60.7(2) . 2_767 ?
O7 C21 Co1 59.9(2) . 2_767 ?
C20 C21 Co1 173.1(3) . 2_767 ?
N2 C22 C23 124.1(4) . . ?
N2 C22 H22 118.0 . . ?
C23 C22 H22 118.0 . . ?
C22 C23 C24 118.4(4) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 117.5(4) . . ?
C25 C24 C33 122.8(4) . . ?
C23 C24 C33 119.7(4) . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
N2 C26 C25 122.6(4) . . ?
N2 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
N1 C27 C28 123.2(4) . . ?
N1 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C29 C28 C27 119.0(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C31 117.6(4) . . ?
C28 C29 C30 122.4(4) . . ?
C31 C29 C30 120.0(4) . . ?
C30 C30 C29 126.6(6) 2_656 . ?
C30 C30 H30 116.7 2_656 . ?
C29 C30 H30 116.7 . . ?
C32 C31 C29 120.5(4) . . ?
C32 C31 H31 119.8 . . ?
C29 C31 H31 119.8 . . ?
N1 C32 C31 122.3(4) . . ?
N1 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C33 C33 C24 124.4(6) 2_667 . ?
C33 C33 H33 117.8 2_667 . ?
C24 C33 H33 117.8 . . ?
C35 C34 C38 118.6(4) . . ?
C35 C34 H34 120.7 . . ?
C38 C34 H34 120.7 . . ?
N3 C35 C34 122.5(4) . . ?
N3 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
N3 C36 C37 123.2(4) . . ?
N3 C36 H36 118.4 . . ?
C37 C36 H36 118.4 . . ?
C38 C37 C36 118.7(4) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C37 C38 C34 118.5(4) . . ?
C37 C38 C39 119.8(4) . . ?
C34 C38 C39 121.7(4) . . ?
C39 C39 C38 125.7(6) 2_677 . ?
C39 C39 H39 117.2 2_677 . ?
C38 C39 H39 117.2 . . ?

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
N2 Co1 O1 C1 -178.2(2) . . . . ?
N1 Co1 O1 C1 -85.6(3) . . . . ?
O7 Co1 O1 C1 86.0(3) 2_767 . . . ?
O8 Co1 O1 C1 57.9(5) 2_767 . . . ?
O2 Co1 O1 C1 2.2(2) . . . . ?
C21 Co1 O1 C1 83.0(3) 2_767 . . . ?
O1 Co1 O2 C1 -2.2(2) . . . . ?
N2 Co1 O2 C1 -3.2(4) . . . . ?
N1 Co1 O2 C1 95.0(3) . . . . ?
O7 Co1 O2 C1 -109.6(2) 2_767 . . . ?
O8 Co1 O2 C1 -169.1(2) 2_767 . . . ?
C21 Co1 O2 C1 -137.8(2) 2_767 . . . ?
O1 Co1 N1 C27 -8.4(4) . . . . ?
N2 Co1 N1 C27 87.8(4) . . . . ?
O7 Co1 N1 C27 -168.9(3) 2_767 . . . ?
O8 Co1 N1 C27 -179.5(3) 2_767 . . . ?
O2 Co1 N1 C27 -68.8(4) . . . . ?
C21 Co1 N1 C27 -178.8(3) 2_767 . . . ?
O1 Co1 N1 C32 176.0(3) . . . . ?
N2 Co1 N1 C32 -87.8(3) . . . . ?
O7 Co1 N1 C32 15.5(5) 2_767 . . . ?
O8 Co1 N1 C32 4.8(3) 2_767 . . . ?
O2 Co1 N1 C32 115.6(3) . . . . ?
C21 Co1 N1 C32 5.5(4) 2_767 . . . ?
O1 Co1 N2 C22 -3.6(3) . . . . ?
N1 Co1 N2 C22 -100.8(3) . . . . ?
O7 Co1 N2 C22 103.4(3) 2_767 . . . ?
O8 Co1 N2 C22 164.1(3) 2_767 . . . ?
O2 Co1 N2 C22 -2.8(5) . . . . ?
C21 Co1 N2 C22 133.9(3) 2_767 . . . ?
O1 Co1 N2 C26 176.2(3) . . . . ?
N1 Co1 N2 C26 79.0(3) . . . . ?
O7 Co1 N2 C26 -76.8(3) 2_767 . . . ?
O8 Co1 N2 C26 -16.2(3) 2_767 . . . ?
O2 Co1 N2 C26 177.0(3) . . . . ?
C21 Co1 N2 C26 -46.4(3) 2_767 . . . ?
Co1 O2 C1 O1 3.6(4) . . . . ?
Co1 O2 C1 C2 -172.9(3) . . . . ?
Co1 O1 C1 O2 -4.0(4) . . . . ?
Co1 O1 C1 C2 172.5(3) . . . . ?
O2 C1 C2 C3 6.9(6) . . . . ?
O1 C1 C2 C3 -169.6(4) . . . . ?
O2 C1 C2 C7 -172.9(4) . . . . ?
O1 C1 C2 C7 10.6(6) . . . . ?
C7 C2 C3 C4 1.0(8) . . . . ?
C1 C2 C3 C4 -178.9(5) . . . . ?
C2 C3 C4 C5 -1.8(9) . . . . ?
C3 C4 C5 C6 1.5(10) . . . . ?
C4 C5 C6 C7 -0.4(10) . . . . ?
C8 O3 C7 C6 100.4(5) . . . . ?
C8 O3 C7 C2 -83.3(5) . . . . ?
C5 C6 C7 O3 175.9(5) . . . . ?
C5 C6 C7 C2 -0.5(8) . . . . ?
C3 C2 C7 O3 -175.9(4) . . . . ?
C1 C2 C7 O3 4.0(7) . . . . ?
C3 C2 C7 C6 0.2(7) . . . . ?
C1 C2 C7 C6 -179.9(4) . . . . ?
C7 O3 C8 C13 176.1(4) . . . . ?
C7 O3 C8 C9 -4.6(6) . . . . ?
C13 C8 C9 C10 -1.6(6) . . . . ?
O3 C8 C9 C10 179.2(4) . . . . ?
C8 C9 C10 C11 1.3(6) . . . . ?
C8 C9 C10 C14 -179.1(4) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C14 C10 C11 C12 -179.9(4) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C10 C11 C12 O6 -176.1(4) . . . . ?
C15 O6 C12 C11 -112.0(4) . . . . ?
C15 O6 C12 C13 72.2(5) . . . . ?
O3 C8 C13 C12 -179.9(4) . . . . ?
C9 C8 C13 C12 0.8(6) . . . . ?
C11 C12 C13 C8 0.3(6) . . . . ?
O6 C12 C13 C8 175.8(4) . . . . ?
C11 C10 C14 O4 -175.0(4) . . . . ?
C9 C10 C14 O4 5.4(6) . . . . ?
C11 C10 C14 O5 3.8(6) . . . . ?
C9 C10 C14 O5 -175.8(4) . . . . ?
C12 O6 C15 C16 55.6(5) . . . . ?
C12 O6 C15 C20 -125.7(4) . . . . ?
O6 C15 C16 C17 178.4(4) . . . . ?
C20 C15 C16 C17 -0.2(8) . . . . ?
C15 C16 C17 C18 1.8(8) . . . . ?
C16 C17 C18 C19 -1.6(8) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
C16 C15 C20 C19 -1.5(7) . . . . ?
O6 C15 C20 C19 179.9(3) . . . . ?
C16 C15 C20 C21 -178.3(4) . . . . ?
O6 C15 C20 C21 3.1(6) . . . . ?
C18 C19 C20 C15 1.6(6) . . . . ?
C18 C19 C20 C21 178.6(4) . . . . ?
Co1 O8 C21 O7 6.8(4) 2_767 . . . ?
Co1 O8 C21 C20 -172.2(3) 2_767 . . . ?
Co1 O7 C21 O8 -6.9(4) 2_767 . . . ?
Co1 O7 C21 C20 172.1(3) 2_767 . . . ?
C15 C20 C21 O8 152.1(4) . . . . ?
C19 C20 C21 O8 -24.7(6) . . . . ?
C15 C20 C21 O7 -26.9(6) . . . . ?
C19 C20 C21 O7 156.3(4) . . . . ?
C26 N2 C22 C23 1.7(6) . . . . ?
Co1 N2 C22 C23 -178.5(3) . . . . ?
N2 C22 C23 C24 0.2(7) . . . . ?
C22 C23 C24 C25 -2.2(7) . . . . ?
C22 C23 C24 C33 178.9(4) . . . . ?
C23 C24 C25 C26 2.4(7) . . . . ?
C33 C24 C25 C26 -178.7(4) . . . . ?
C22 N2 C26 C25 -1.6(7) . . . . ?
Co1 N2 C26 C25 178.6(4) . . . . ?
C24 C25 C26 N2 -0.4(7) . . . . ?
C32 N1 C27 C28 0.6(7) . . . . ?
Co1 N1 C27 C28 -175.2(3) . . . . ?
N1 C27 C28 C29 0.5(7) . . . . ?
C27 C28 C29 C31 -0.1(7) . . . . ?
C27 C28 C29 C30 177.9(5) . . . . ?
C28 C29 C30 C30 -13.1(10) . . . 2_656 ?
C31 C29 C30 C30 164.8(7) . . . 2_656 ?
C28 C29 C31 C32 -1.4(8) . . . . ?
C30 C29 C31 C32 -179.4(4) . . . . ?
C27 N1 C32 C31 -2.1(7) . . . . ?
Co1 N1 C32 C31 173.7(4) . . . . ?
C29 C31 C32 N1 2.5(8) . . . . ?
C25 C24 C33 C33 2.7(9) . . . 2_667 ?
C23 C24 C33 C33 -178.5(5) . . . 2_667 ?
C36 N3 C35 C34 1.1(7) . . . . ?
C38 C34 C35 N3 -0.4(7) . . . . ?
C35 N3 C36 C37 -1.3(7) . . . . ?
N3 C36 C37 C38 0.8(7) . . . . ?
C36 C37 C38 C34 0.0(6) . . . . ?
C36 C37 C38 C39 -177.9(4) . . . . ?
C35 C34 C38 C37 -0.1(6) . . . . ?
C35 C34 C38 C39 177.7(4) . . . . ?
C37 C38 C39 C39 174.6(6) . . . 2_677 ?
C34 C38 C39 C39 -3.2(9) . . . 2_677 ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.079
