# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_aa
_database_code_depnum_ccdc_archive 'CCDC 757931'
_audit_update_record             
;
2015-02-25 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H32 Co2 N10 O10'
_chemical_formula_weight         942.63

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                   17.497(4)
_cell_length_b                   10.171(2)
_cell_length_c                   23.344(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.54(3)
_cell_angle_gamma                90.00
_cell_volume                     4154.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    663
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            23652
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         25.25
_reflns_number_total             7490
_reflns_number_gt                5632
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'

_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. 

 20 restraints being used in the refinement may be necessary. Because the Ueq 
value of atoms (C41, O10) are fairly great, which 
can be ascribed to the slight disorder. the disordered 
atoms were  refined with commands of DFIX, ISOR and DELU. 
;

_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)+(0.0350P)²+11.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7490
_refine_ls_number_parameters     568
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.52251(3) 0.76708(5) 0.13453(2) 0.02048(14) Uani 1 1 d . . .
Co2 Co 0.38478(3) 0.73637(5) 0.26946(2) 0.02196(15) Uani 1 1 d . . .
C1 C 0.4262(2) 0.9712(4) 0.20670(17) 0.0233(9) Uani 1 1 d . . .
C2 C 0.4403(2) 1.1163(4) 0.20632(16) 0.0241(9) Uani 1 1 d . . .
C3 C 0.4837(2) 1.1723(4) 0.16333(18) 0.0288(10) Uani 1 1 d . . .
H3A H 0.5038 1.1198 0.1345 0.035 Uiso 1 1 calc R . .
C4 C 0.4972(2) 1.3063(4) 0.16333(17) 0.0282(10) Uani 1 1 d . . .
H4A H 0.5259 1.3439 0.1343 0.034 Uiso 1 1 calc R . .
C5 C 0.4679(2) 1.3853(4) 0.20666(16) 0.0237(9) Uani 1 1 d . . .
C6 C 0.4258(2) 1.3286(4) 0.24969(17) 0.0279(10) Uani 1 1 d . . .
H6A H 0.4069 1.3805 0.2791 0.033 Uiso 1 1 calc R . .
C7 C 0.4115(2) 1.1949(4) 0.24932(17) 0.0275(10) Uani 1 1 d . . .
H7A H 0.3823 1.1576 0.2782 0.033 Uiso 1 1 calc R . .
C8 C 0.4783(2) 1.5314(4) 0.20441(17) 0.0224(9) Uani 1 1 d . . .
C9 C 0.3179(3) 0.6115(5) 0.36487(19) 0.0373(11) Uani 1 1 d . . .
C10 C 0.2633(3) 0.6199(4) 0.41428(18) 0.0315(10) Uani 1 1 d . . .
C11 C 0.1955(3) 0.6870(5) 0.40862(18) 0.0378(11) Uani 1 1 d . . .
H11A H 0.1816 0.7222 0.3733 0.045 Uiso 1 1 calc R . .
C12 C 0.1479(3) 0.7024(5) 0.45482(19) 0.0376(11) Uani 1 1 d . . .
H12A H 0.1024 0.7492 0.4508 0.045 Uiso 1 1 calc R . .
C13 C 0.1680(2) 0.6479(4) 0.50745(17) 0.0282(10) Uani 1 1 d . . .
C14 C 0.2346(3) 0.5791(5) 0.51297(18) 0.0382(11) Uani 1 1 d . . .
H14A H 0.2477 0.5406 0.5479 0.046 Uiso 1 1 calc R . .
C15 C 0.2825(3) 0.5666(5) 0.4667(2) 0.0423(12) Uani 1 1 d . . .
H15A H 0.3285 0.5216 0.4710 0.051 Uiso 1 1 calc R . .
C16 C 0.1164(2) 0.6694(4) 0.55675(17) 0.0276(10) Uani 1 1 d . . .
C17 C 0.6229(3) 0.9238(4) 0.2138(2) 0.0426(12) Uani 1 1 d . . .
H17A H 0.6047 0.9910 0.1904 0.051 Uiso 1 1 calc R . .
C18 C 0.6673(3) 0.9568(5) 0.2607(2) 0.0473(13) Uani 1 1 d . . .
H18A H 0.6773 1.0446 0.2690 0.057 Uiso 1 1 calc R . .
C19 C 0.6969(3) 0.8588(4) 0.29507(19) 0.0354(11) Uani 1 1 d . . .
C20 C 0.6804(3) 0.7311(4) 0.28047(19) 0.0380(11) Uani 1 1 d . . .
H20A H 0.6998 0.6620 0.3022 0.046 Uiso 1 1 calc R . .
C21 C 0.6350(3) 0.7064(4) 0.23352(18) 0.0345(11) Uani 1 1 d . . .
H21A H 0.6246 0.6193 0.2242 0.041 Uiso 1 1 calc R . .
C22 C 0.7440(3) 0.8922(4) 0.34537(18) 0.0348(11) Uani 1 1 d . . .
C23 C 0.8108(2) 0.8800(4) 0.41960(18) 0.0305(10) Uani 1 1 d . . .
C24 C 0.8549(2) 0.8400(4) 0.47019(18) 0.0300(10) Uani 1 1 d . . .
C25 C 0.8787(3) 0.9322(5) 0.5091(2) 0.0603(17) Uani 1 1 d . . .
H25A H 0.8657 1.0201 0.5041 0.072 Uiso 1 1 calc R . .
C26 C 0.9220(3) 0.8946(5) 0.5557(2) 0.0564(16) Uani 1 1 d . . .
H26A H 0.9386 0.9596 0.5809 0.068 Uiso 1 1 calc R . .
C27 C 0.9158(3) 0.6828(4) 0.5300(2) 0.0441(13) Uani 1 1 d . . .
H27A H 0.9268 0.5949 0.5373 0.053 Uiso 1 1 calc R . .
C28 C 0.8737(3) 0.7127(4) 0.4814(2) 0.0470(14) Uani 1 1 d . . .
H28A H 0.8582 0.6462 0.4564 0.056 Uiso 1 1 calc R . .
C29 C 0.2800(3) 0.7740(4) 0.16107(19) 0.0376(11) Uani 1 1 d . . .
H29A H 0.2914 0.8624 0.1670 0.045 Uiso 1 1 calc R . .
C30 C 0.2376(3) 0.7411(4) 0.11374(19) 0.0375(11) Uani 1 1 d . . .
H30A H 0.2206 0.8059 0.0886 0.045 Uiso 1 1 calc R . .
C31 C 0.2202(2) 0.6114(4) 0.10373(18) 0.0300(10) Uani 1 1 d . . .
C32 C 0.2440(2) 0.5197(4) 0.14377(18) 0.0320(10) Uani 1 1 d . . .
H32A H 0.2318 0.4312 0.1393 0.038 Uiso 1 1 calc R . .
C33 C 0.2859(2) 0.5615(4) 0.19031(18) 0.0320(10) Uani 1 1 d . . .
H33A H 0.3011 0.4990 0.2171 0.038 Uiso 1 1 calc R . .
C34 C 0.1777(3) 0.5703(4) 0.05168(18) 0.0332(11) Uani 1 1 d . . .
C35 C 0.1100(3) 0.5798(4) -0.02292(19) 0.0351(11) Uani 1 1 d . . .
C36 C 0.0608(3) 0.6216(4) -0.07093(18) 0.0331(10) Uani 1 1 d . . .
C37 C 0.0589(3) 0.7512(5) -0.0887(2) 0.0472(13) Uani 1 1 d . . .
H37A H 0.0891 0.8139 -0.0703 0.057 Uiso 1 1 calc R . .
C38 C 0.0121(3) 0.7866(4) -0.1336(2) 0.0416(12) Uani 1 1 d . . .
H38A H 0.0124 0.8740 -0.1454 0.050 Uiso 1 1 calc R . .
C39 C -0.0322(3) 0.5796(4) -0.1433(2) 0.0426(12) Uani 1 1 d . . .
H39A H -0.0640 0.5192 -0.1616 0.051 Uiso 1 1 calc R . .
C40 C 0.0138(3) 0.5356(4) -0.0990(2) 0.0467(13) Uani 1 1 d . . .
H40A H 0.0128 0.4475 -0.0883 0.056 Uiso 1 1 calc R . .
H3 H 0.8286 1.0751 0.4162 0.056 Uiso 1 1 d R . .
H8 H 0.1288 0.3845 -0.0354 0.056 Uiso 1 1 d R . .
H10A H 0.0775 0.8047 0.0512 0.163 Uiso 1 1 d R . .
H10B H 0.0774 0.9170 0.0869 0.163 Uiso 1 1 d R . .
C41 C 0.8758(7) 0.7940(12) 0.1341(5) 0.183(5) Uani 1 1 d DU . .
H41C H 0.8210 0.7939 0.1329 0.220 Uiso 1 1 calc R . .
H41D H 0.8938 0.8788 0.1463 0.220 Uiso 1 1 calc R . .
H41E H 0.8935 0.7282 0.1606 0.220 Uiso 1 1 calc R . .
N1 N 0.6049(2) 0.8000(3) 0.20053(14) 0.0300(8) Uani 1 1 d . . .
N2 N 0.7621(2) 1.0165(4) 0.35580(16) 0.0432(10) Uani 1 1 d . . .
N3 N 0.8048(2) 1.0056(4) 0.40384(15) 0.0389(10) Uani 1 1 d . . .
N4 N 0.7725(2) 0.8043(4) 0.38326(15) 0.0379(10) Uani 1 1 d . . .
N5 N 0.94158(19) 0.7717(3) 0.56672(14) 0.0286(8) Uani 1 1 d . . .
N6 N 0.30632(19) 0.6864(3) 0.19950(14) 0.0274(8) Uani 1 1 d . . .
N7 N 0.1384(2) 0.6558(4) 0.01765(15) 0.0354(9) Uani 1 1 d . . .
N8 N 0.1310(2) 0.4556(4) -0.01345(17) 0.0462(11) Uani 1 1 d . . .
N9 N 0.1752(2) 0.4476(4) 0.03432(17) 0.0487(11) Uani 1 1 d . . .
N10 N -0.0335(2) 0.7036(3) -0.16127(15) 0.0307(8) Uani 1 1 d . . .
O1 O 0.45423(17) 0.9028(3) 0.16786(13) 0.0357(7) Uani 1 1 d . . .
O2 O 0.38661(17) 0.9256(3) 0.24658(12) 0.0315(7) Uani 1 1 d . . .
O3 O 0.50845(17) 1.5779(3) 0.16050(11) 0.0296(7) Uani 1 1 d . . .
O4 O 0.45595(16) 1.5972(3) 0.24633(12) 0.0297(7) Uani 1 1 d . . .
O5 O 0.30596(18) 0.6941(3) 0.32496(13) 0.0440(8) Uani 1 1 d . . .
O6 O 0.3691(2) 0.5285(4) 0.36536(16) 0.0609(11) Uani 1 1 d . . .
O7 O 0.10480(17) 0.7874(3) 0.57268(12) 0.0322(7) Uani 1 1 d . . .
O8 O 0.08317(18) 0.5781(3) 0.58114(12) 0.0382(8) Uani 1 1 d . . .
O9 O 0.9045(3) 0.7657(4) 0.0783(2) 0.0991(16) Uani 1 1 d DU . .
H9C H 0.9282 0.8295 0.0664 0.119 Uiso 1 1 calc R . .
O10 O 0.0439(4) 0.8670(7) 0.0677(3) 0.162(3) Uani 1 1 d U . .


_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 1.989(3) . y
Co1 O3 2.033(3) 1_545 y
Co1 O7 2.122(3) 4_675 y
Co1 N1 2.126(3) . y
Co1 N5 2.150(3) 4_575 y
Co1 O8 2.277(3) 4_675 y
Co2 O5 1.949(3) . y
Co2 O4 1.964(3) 1_545 y
Co2 O2 1.998(3) . y
Co2 N6 2.184(3) . y
Co2 N10 2.233(3) 4_676 y
C1 O1 1.247(5) . ?
C1 O2 1.254(5) . ?
C1 C2 1.495(5) . ?
C2 C7 1.382(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.383(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.393(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.378(5) . ?
C5 C8 1.498(5) . ?
C6 C7 1.383(5) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 O3 1.251(5) . ?
C8 O4 1.251(5) . ?
C9 O6 1.232(6) . ?
C9 O5 1.270(5) . ?
C9 C10 1.507(6) . ?
C10 C11 1.374(6) . ?
C10 C15 1.378(6) . ?
C11 C12 1.378(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.390(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.365(6) . ?
C13 C16 1.486(6) . ?
C14 C15 1.378(6) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 O8 1.237(5) . ?
C16 O7 1.274(5) . ?
C17 N1 1.334(5) . ?
C17 C18 1.376(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.378(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.373(6) . ?
C19 C22 1.468(6) . ?
C20 C21 1.371(6) . ?
C20 H20A 0.9300 . ?
C21 N1 1.330(5) . ?
C21 H21A 0.9300 . ?
C22 N2 1.325(5) . ?
C22 N4 1.350(5) . ?
C23 N4 1.322(5) . ?
C23 N3 1.334(5) . ?
C23 C24 1.462(6) . ?
C24 C28 1.361(6) . ?
C24 C25 1.368(6) . ?
C25 C26 1.373(6) . ?
C25 H25A 0.9300 . ?
C26 N5 1.321(5) . ?
C26 H26A 0.9300 . ?
C27 N5 1.323(5) . ?
C27 C28 1.381(6) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 N6 1.343(5) . ?
C29 C30 1.367(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.373(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.382(6) . ?
C31 C34 1.479(6) . ?
C32 C33 1.373(6) . ?
C32 H32A 0.9300 . ?
C33 N6 1.336(5) . ?
C33 H33A 0.9300 . ?
C34 N9 1.313(6) . ?
C34 N7 1.360(5) . ?
C35 N7 1.316(5) . ?
C35 N8 1.333(6) . ?
C35 C36 1.470(6) . ?
C36 C40 1.364(6) . ?
C36 C37 1.383(6) . ?
C37 C38 1.373(6) . ?
C37 H37A 0.9300 . ?
C38 N10 1.325(5) . ?
C38 H38A 0.9300 . ?
C39 N10 1.330(5) . ?
C39 C40 1.379(6) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 H41D 0.9600 . ?
C41 O9 1.429(10) . ?
C41 H41C 0.9600 . ?
C41 H41D 0.9600 . ?
C41 H41E 0.9600 . ?
N2 N3 1.346(5) . ?
N3 H3 0.8689 . ?
N5 Co1 2.150(3) 4_676 ?
N8 N9 1.353(5) . ?
N8 H8 0.8873 . ?
N10 Co2 2.233(3) 4_575 ?
O3 Co1 2.033(3) 1_565 ?
O4 Co2 1.964(3) 1_565 ?
O7 Co1 2.122(3) 4_576 ?
O8 Co1 2.277(3) 4_576 ?
O9 H9C 0.8200 . ?
O10 H10A 0.9487 . ?
O10 H10B 0.8925 . ?

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 O3 117.74(12) . 1_545 y
O1 Co1 O7 149.47(12) . 4_675 y
O3 Co1 O7 92.31(11) 1_545 4_675 y
O1 Co1 N1 90.73(13) . . y
O3 Co1 N1 90.92(12) 1_545 . y
O7 Co1 N1 94.29(13) 4_675 . y
O1 Co1 N5 91.23(13) . 4_575 y
O3 Co1 N5 88.01(12) 1_545 4_575 y
O7 Co1 N5 84.11(12) 4_675 4_575 y
N1 Co1 N5 178.04(13) . 4_575 y
O1 Co1 O8 91.09(12) . 4_675 y
O3 Co1 O8 151.17(11) 1_545 4_675 y
O7 Co1 O8 59.04(10) 4_675 4_675 y
N1 Co1 O8 88.37(12) . 4_675 y
N5 Co1 O8 91.78(12) 4_575 4_675 y
O5 Co2 O4 118.57(13) . 1_545 y
O5 Co2 O2 113.79(14) . . y
O4 Co2 O2 127.51(12) 1_545 . y
O5 Co2 N6 90.12(13) . . y
O4 Co2 N6 91.28(12) 1_545 . y
O2 Co2 N6 92.05(12) . . y
O5 Co2 N10 91.78(13) . 4_676 y
O4 Co2 N10 89.60(12) 1_545 4_676 y
O2 Co2 N10 85.32(12) . 4_676 y
N6 Co2 N10 177.22(13) . 4_676 y
O1 C1 O2 123.8(4) . . ?
O1 C1 C2 118.7(4) . . ?
O2 C1 C2 117.5(4) . . ?
C7 C2 C3 119.6(4) . . ?
C7 C2 C1 120.3(4) . . ?
C3 C2 C1 120.1(4) . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 C8 120.4(4) . . ?
C4 C5 C8 120.1(4) . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C2 C7 C6 120.4(4) . . ?
C2 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
O3 C8 O4 125.2(4) . . ?
O3 C8 C5 117.1(3) . . ?
O4 C8 C5 117.7(4) . . ?
O6 C9 O5 125.1(4) . . ?
O6 C9 C10 119.9(4) . . ?
O5 C9 C10 115.0(4) . . ?
C11 C10 C15 119.0(4) . . ?
C11 C10 C9 120.5(4) . . ?
C15 C10 C9 120.4(4) . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 C16 121.8(4) . . ?
C12 C13 C16 118.4(4) . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C10 C15 C14 120.9(4) . . ?
C10 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
O8 C16 O7 119.8(4) . . ?
O8 C16 C13 122.6(4) . . ?
O7 C16 C13 117.6(4) . . ?
N1 C17 C18 123.0(4) . . ?
N1 C17 H17A 118.5 . . ?
C18 C17 H17A 118.5 . . ?
C17 C18 C19 119.5(4) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C20 C19 C18 117.6(4) . . ?
C20 C19 C22 122.2(4) . . ?
C18 C19 C22 120.3(4) . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
N1 C21 C20 123.7(4) . . ?
N1 C21 H21A 118.1 . . ?
C20 C21 H21A 118.1 . . ?
N2 C22 N4 115.1(4) . . ?
N2 C22 C19 119.9(4) . . ?
N4 C22 C19 124.9(4) . . ?
N4 C23 N3 110.0(4) . . ?
N4 C23 C24 128.1(4) . . ?
N3 C23 C24 121.9(4) . . ?
C28 C24 C25 117.0(4) . . ?
C28 C24 C23 122.9(4) . . ?
C25 C24 C23 120.1(4) . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
N5 C26 C25 123.9(4) . . ?
N5 C26 H26A 118.0 . . ?
C25 C26 H26A 118.0 . . ?
N5 C27 C28 124.0(4) . . ?
N5 C27 H27A 118.0 . . ?
C28 C27 H27A 118.0 . . ?
C24 C28 C27 119.5(4) . . ?
C24 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
N6 C29 C30 123.9(4) . . ?
N6 C29 H29A 118.1 . . ?
C30 C29 H29A 118.1 . . ?
C29 C30 C31 119.4(4) . . ?
C29 C30 H30A 120.3 . . ?
C31 C30 H30A 120.3 . . ?
C30 C31 C32 118.0(4) . . ?
C30 C31 C34 121.3(4) . . ?
C32 C31 C34 120.7(4) . . ?
C33 C32 C31 118.7(4) . . ?
C33 C32 H32A 120.6 . . ?
C31 C32 H32A 120.6 . . ?
N6 C33 C32 124.2(4) . . ?
N6 C33 H33A 117.9 . . ?
C32 C33 H33A 117.9 . . ?
N9 C34 N7 114.3(4) . . ?
N9 C34 C31 122.5(4) . . ?
N7 C34 C31 123.1(4) . . ?
N7 C35 N8 109.6(4) . . ?
N7 C35 C36 126.4(4) . . ?
N8 C35 C36 124.0(4) . . ?
C40 C36 C37 117.0(4) . . ?
C40 C36 C35 121.8(4) . . ?
C37 C36 C35 121.1(4) . . ?
C38 C37 C36 119.5(4) . . ?
C38 C37 H37A 120.3 . . ?
C36 C37 H37A 120.3 . . ?
N10 C38 C37 123.8(4) . . ?
N10 C38 H38A 118.1 . . ?
C37 C38 H38A 118.1 . . ?
N10 C39 C40 123.5(4) . . ?
N10 C39 H39A 118.2 . . ?
C40 C39 H39A 118.2 . . ?
C36 C40 C39 119.8(4) . . ?
C36 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
H41D C41 O9 109.5 . . ?
H41D C41 H41C 109.5 . . ?
O9 C41 H41C 109.5 . . ?
H41D C41 H41D 0.0 . . ?
O9 C41 H41D 109.5 . . ?
H41C C41 H41D 109.5 . . ?
H41D C41 H41E 109.5 . . ?
O9 C41 H41E 109.5 . . ?
H41C C41 H41E 109.5 . . ?
H41D C41 H41E 109.5 . . ?
C21 N1 C17 116.7(4) . . ?
C21 N1 Co1 124.7(3) . . ?
C17 N1 Co1 118.3(3) . . ?
C22 N2 N3 101.8(3) . . ?
C23 N3 N2 110.5(3) . . ?
C23 N3 H3 130.7 . . ?
N2 N3 H3 118.1 . . ?
C23 N4 C22 102.5(4) . . ?
C26 N5 C27 115.7(4) . . ?
C26 N5 Co1 119.0(3) . 4_676 ?
C27 N5 Co1 124.8(3) . 4_676 ?
C33 N6 C29 115.7(4) . . ?
C33 N6 Co2 120.4(3) . . ?
C29 N6 Co2 123.7(3) . . ?
C35 N7 C34 103.3(4) . . ?
C35 N8 N9 110.4(4) . . ?
C35 N8 H8 131.7 . . ?
N9 N8 H8 116.7 . . ?
C34 N9 N8 102.4(4) . . ?
C38 N10 C39 116.3(4) . . ?
C38 N10 Co2 123.8(3) . 4_575 ?
C39 N10 Co2 119.8(3) . 4_575 ?
C1 O1 Co1 156.0(3) . . ?
C1 O2 Co2 124.4(3) . . ?
C8 O3 Co1 131.0(3) . 1_565 ?
C8 O4 Co2 143.5(3) . 1_565 ?
C9 O5 Co2 121.4(3) . . ?
C16 O7 Co1 93.6(2) . 4_576 ?
C16 O8 Co1 87.5(2) . 4_576 ?
C41 O9 H9C 109.5 . . ?
H10A O10 H10B 100.2 . . ?

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
O1 C1 C2 C7 -178.7(4) . . . . ?
O2 C1 C2 C7 1.2(6) . . . . ?
O1 C1 C2 C3 0.0(6) . . . . ?
O2 C1 C2 C3 179.9(4) . . . . ?
C7 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 C4 -179.5(4) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C3 C4 C5 C8 -176.0(4) . . . . ?
C4 C5 C6 C7 -1.2(6) . . . . ?
C8 C5 C6 C7 175.1(4) . . . . ?
C3 C2 C7 C6 0.0(6) . . . . ?
C1 C2 C7 C6 178.6(4) . . . . ?
C5 C6 C7 C2 1.1(7) . . . . ?
C6 C5 C8 O3 -171.0(4) . . . . ?
C4 C5 C8 O3 5.3(6) . . . . ?
C6 C5 C8 O4 8.8(6) . . . . ?
C4 C5 C8 O4 -174.9(4) . . . . ?
O6 C9 C10 C11 -163.5(5) . . . . ?
O5 C9 C10 C11 16.4(6) . . . . ?
O6 C9 C10 C15 20.0(7) . . . . ?
O5 C9 C10 C15 -160.1(4) . . . . ?
C15 C10 C11 C12 0.9(7) . . . . ?
C9 C10 C11 C12 -175.6(4) . . . . ?
C10 C11 C12 C13 -1.0(7) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C11 C12 C13 C16 178.5(4) . . . . ?
C12 C13 C14 C15 1.6(7) . . . . ?
C16 C13 C14 C15 -177.0(4) . . . . ?
C11 C10 C15 C14 0.5(7) . . . . ?
C9 C10 C15 C14 177.0(4) . . . . ?
C13 C14 C15 C10 -1.8(7) . . . . ?
C14 C13 C16 O8 -64.5(6) . . . . ?
C12 C13 C16 O8 116.8(5) . . . . ?
C14 C13 C16 O7 117.7(5) . . . . ?
C12 C13 C16 O7 -61.0(5) . . . . ?
N1 C17 C18 C19 1.9(8) . . . . ?
C17 C18 C19 C20 0.2(8) . . . . ?
C17 C18 C19 C22 -179.7(5) . . . . ?
C18 C19 C20 C21 -1.0(7) . . . . ?
C22 C19 C20 C21 178.9(4) . . . . ?
C19 C20 C21 N1 -0.3(8) . . . . ?
C20 C19 C22 N2 176.0(5) . . . . ?
C18 C19 C22 N2 -4.1(7) . . . . ?
C20 C19 C22 N4 -3.2(8) . . . . ?
C18 C19 C22 N4 176.7(5) . . . . ?
N4 C23 C24 C28 12.0(8) . . . . ?
N3 C23 C24 C28 -167.5(5) . . . . ?
N4 C23 C24 C25 -167.5(5) . . . . ?
N3 C23 C24 C25 13.0(7) . . . . ?
C28 C24 C25 C26 2.4(9) . . . . ?
C23 C24 C25 C26 -178.1(5) . . . . ?
C24 C25 C26 N5 -1.6(10) . . . . ?
C25 C24 C28 C27 -0.8(8) . . . . ?
C23 C24 C28 C27 179.7(5) . . . . ?
N5 C27 C28 C24 -1.8(9) . . . . ?
N6 C29 C30 C31 -0.3(8) . . . . ?
C29 C30 C31 C32 2.8(7) . . . . ?
C29 C30 C31 C34 -177.0(4) . . . . ?
C30 C31 C32 C33 -2.3(7) . . . . ?
C34 C31 C32 C33 177.4(4) . . . . ?
C31 C32 C33 N6 -0.7(7) . . . . ?
C30 C31 C34 N9 164.2(5) . . . . ?
C32 C31 C34 N9 -15.5(7) . . . . ?
C30 C31 C34 N7 -15.5(7) . . . . ?
C32 C31 C34 N7 164.8(4) . . . . ?
N7 C35 C36 C40 -157.3(5) . . . . ?
N8 C35 C36 C40 20.8(8) . . . . ?
N7 C35 C36 C37 21.1(8) . . . . ?
N8 C35 C36 C37 -160.8(5) . . . . ?
C40 C36 C37 C38 -1.4(8) . . . . ?
C35 C36 C37 C38 -179.9(5) . . . . ?
C36 C37 C38 N10 1.2(8) . . . . ?
C37 C36 C40 C39 0.6(8) . . . . ?
C35 C36 C40 C39 179.1(5) . . . . ?
N10 C39 C40 C36 0.5(8) . . . . ?
C20 C21 N1 C17 2.3(7) . . . . ?
C20 C21 N1 Co1 -171.3(4) . . . . ?
C18 C17 N1 C21 -3.1(7) . . . . ?
C18 C17 N1 Co1 170.9(4) . . . . ?
O1 Co1 N1 C21 127.4(4) . . . . ?
O3 Co1 N1 C21 9.6(4) 1_545 . . . ?
O7 Co1 N1 C21 -82.8(4) 4_675 . . . ?
N5 Co1 N1 C21 -47(4) 4_575 . . . ?
O8 Co1 N1 C21 -141.6(4) 4_675 . . . ?
O1 Co1 N1 C17 -46.1(4) . . . . ?
O3 Co1 N1 C17 -163.9(4) 1_545 . . . ?
O7 Co1 N1 C17 103.8(4) 4_675 . . . ?
N5 Co1 N1 C17 139(4) 4_575 . . . ?
O8 Co1 N1 C17 45.0(4) 4_675 . . . ?
N4 C22 N2 N3 -0.3(6) . . . . ?
C19 C22 N2 N3 -179.5(4) . . . . ?
N4 C23 N3 N2 -0.3(6) . . . . ?
C24 C23 N3 N2 179.3(4) . . . . ?
C22 N2 N3 C23 0.3(5) . . . . ?
N3 C23 N4 C22 0.1(5) . . . . ?
C24 C23 N4 C22 -179.5(5) . . . . ?
N2 C22 N4 C23 0.1(6) . . . . ?
C19 C22 N4 C23 179.3(4) . . . . ?
C25 C26 N5 C27 -0.9(9) . . . . ?
C25 C26 N5 Co1 171.4(5) . . . 4_676 ?
C28 C27 N5 C26 2.6(8) . . . . ?
C28 C27 N5 Co1 -169.2(4) . . . 4_676 ?
C32 C33 N6 C29 3.1(7) . . . . ?
C32 C33 N6 Co2 -172.4(3) . . . . ?
C30 C29 N6 C33 -2.6(7) . . . . ?
C30 C29 N6 Co2 172.7(4) . . . . ?
O5 Co2 N6 C33 -70.1(3) . . . . ?
O4 Co2 N6 C33 48.5(3) 1_545 . . . ?
O2 Co2 N6 C33 176.1(3) . . . . ?
N10 Co2 N6 C33 157(3) 4_676 . . . ?
O5 Co2 N6 C29 114.8(4) . . . . ?
O4 Co2 N6 C29 -126.6(4) 1_545 . . . ?
O2 Co2 N6 C29 1.0(4) . . . . ?
N10 Co2 N6 C29 -18(3) 4_676 . . . ?
N8 C35 N7 C34 0.3(5) . . . . ?
C36 C35 N7 C34 178.6(5) . . . . ?
N9 C34 N7 C35 0.2(6) . . . . ?
C31 C34 N7 C35 179.8(4) . . . . ?
N7 C35 N8 N9 -0.6(6) . . . . ?
C36 C35 N8 N9 -179.0(4) . . . . ?
N7 C34 N9 N8 -0.5(6) . . . . ?
C31 C34 N9 N8 179.8(4) . . . . ?
C35 N8 N9 C34 0.7(6) . . . . ?
C37 C38 N10 C39 -0.2(7) . . . . ?
C37 C38 N10 Co2 175.8(4) . . . 4_575 ?
C40 C39 N10 C38 -0.7(7) . . . . ?
C40 C39 N10 Co2 -176.9(4) . . . 4_575 ?
O2 C1 O1 Co1 -66.1(9) . . . . ?
C2 C1 O1 Co1 113.8(6) . . . . ?
O3 Co1 O1 C1 63.0(7) 1_545 . . . ?
O7 Co1 O1 C1 -128.1(7) 4_675 . . . ?
N1 Co1 O1 C1 -28.4(7) . . . . ?
N5 Co1 O1 C1 151.4(7) 4_575 . . . ?
O8 Co1 O1 C1 -116.8(7) 4_675 . . . ?
O1 C1 O2 Co2 18.4(6) . . . . ?
C2 C1 O2 Co2 -161.5(3) . . . . ?
O5 Co2 O2 C1 -171.2(3) . . . . ?
O4 Co2 O2 C1 13.1(4) 1_545 . . . ?
N6 Co2 O2 C1 -80.1(3) . . . . ?
N10 Co2 O2 C1 99.0(3) 4_676 . . . ?
O4 C8 O3 Co1 -7.9(6) . . . 1_565 ?
C5 C8 O3 Co1 171.9(3) . . . 1_565 ?
O3 C8 O4 Co2 60.9(7) . . . 1_565 ?
C5 C8 O4 Co2 -118.9(4) . . . 1_565 ?
O6 C9 O5 Co2 -18.6(7) . . . . ?
C10 C9 O5 Co2 161.5(3) . . . . ?
O4 Co2 O5 C9 33.6(4) 1_545 . . . ?
O2 Co2 O5 C9 -142.6(3) . . . . ?
N6 Co2 O5 C9 125.1(3) . . . . ?
N10 Co2 O5 C9 -56.9(3) 4_676 . . . ?
O8 C16 O7 Co1 -2.9(4) . . . 4_576 ?
C13 C16 O7 Co1 174.9(3) . . . 4_576 ?
O7 C16 O8 Co1 2.7(4) . . . 4_576 ?
C13 C16 O8 Co1 -175.0(4) . . . 4_576 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_bb
_database_code_depnum_ccdc_archive 'CCDC 757932'
_audit_update_record             
;
2015-02-25 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28 Co2 N10 O10'
_chemical_formula_weight         926.58

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   Pna21

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

_cell_length_a                   29.144(6)
_cell_length_b                   10.411(2)
_cell_length_c                   14.792(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4488.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    530
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2793
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            20019
_diffrn_reflns_av_R_equivalents  0.1410
_diffrn_reflns_av_unetI/netI     0.1804
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7052
_reflns_number_gt                4430
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'

_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. 

 290 restraints being used in the refinement may be necessary. Because the Ueq 
value of some C/N atoms are fairly great, which have be refined with 
commands of DFIX, ISOR, SIMU and FLAT. The H atoms in O9, were located from 
difference Fourier synthesis and were refined isotropically, with OH 
distances of 0.82 Å. The H atoms in N3 and N8, were located from 
difference Fourier synthesis and were refined isotropically, 
with NH distances of 0.87 Å.
;

_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)+(0.0639P)²+20.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(2)
_refine_ls_number_reflns         7052
_refine_ls_number_parameters     569
_refine_ls_number_restraints     290
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.1057
_refine_ls_wR_factor_ref         0.2230
_refine_ls_wR_factor_gt          0.1932
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.90764(5) 0.78629(14) 0.4152(2) 0.0229(4) Uani 1 1 d . . .
Co2 Co 0.93281(5) 0.78985(14) 0.6850(2) 0.0215(4) Uani 1 1 d . . .
C1 C 0.9114(4) 0.8004(15) 0.2443(11) 0.038(3) Uani 1 1 d U . .
C2 C 0.9145(5) 0.7983(14) 0.1446(11) 0.038(3) Uani 1 1 d U . .
C3 C 0.8819(5) 0.7428(15) 0.0926(10) 0.051(3) Uani 1 1 d U . .
H3A H 0.8563 0.7051 0.1192 0.061 Uiso 1 1 calc R . .
C4 C 0.8870(5) 0.7427(15) -0.0019(11) 0.055(3) Uani 1 1 d U . .
H4A H 0.8641 0.7061 -0.0373 0.067 Uiso 1 1 calc R . .
C5 C 0.9240(4) 0.7937(13) -0.0426(11) 0.036(3) Uani 1 1 d U . .
C6 C 0.9289(4) 0.7929(14) -0.1430(10) 0.030(3) Uani 1 1 d U . .
C7 C 0.9556(5) 0.8539(15) 0.0092(10) 0.050(3) Uani 1 1 d U . .
H7A H 0.9797 0.8977 -0.0181 0.060 Uiso 1 1 calc R . .
C8 C 0.9525(5) 0.8509(14) 0.1032(10) 0.048(3) Uani 1 1 d U . .
H8A H 0.9762 0.8844 0.1382 0.058 Uiso 1 1 calc R . .
C9 C 0.9291(4) 1.0055(10) 0.5538(10) 0.022(3) Uani 1 1 d U . .
C10 C 0.9227(5) 1.1513(10) 0.5530(10) 0.026(2) Uani 1 1 d U . .
C11 C 0.9128(4) 1.2163(12) 0.4749(10) 0.034(3) Uani 1 1 d U . .
H11A H 0.9084 1.1697 0.4220 0.041 Uiso 1 1 calc R . .
C12 C 0.9090(4) 1.3504(12) 0.4718(10) 0.030(3) Uani 1 1 d U . .
H12A H 0.9029 1.3926 0.4176 0.036 Uiso 1 1 calc R . .
C13 C 0.9143(4) 1.4183(9) 0.5513(10) 0.023(2) Uani 1 1 d U . .
C14 C 0.9117(4) 1.5621(9) 0.5474(9) 0.020(3) Uani 1 1 d U . .
C15 C 0.9236(4) 1.3547(12) 0.6305(10) 0.031(3) Uani 1 1 d U . .
H15A H 0.9264 1.4014 0.6838 0.037 Uiso 1 1 calc R . .
C16 C 0.9289(4) 1.2216(12) 0.6327(10) 0.031(3) Uani 1 1 d U . .
H16A H 0.9364 1.1802 0.6864 0.037 Uiso 1 1 calc R . .
C17 C 0.8061(4) 0.7250(14) 0.4219(14) 0.049(4) Uani 1 1 d U . .
H17A H 0.8169 0.6435 0.4364 0.059 Uiso 1 1 calc R . .
C18 C 0.7587(4) 0.7420(12) 0.4124(13) 0.048(3) Uani 1 1 d U . .
H18A H 0.7392 0.6717 0.4185 0.058 Uiso 1 1 calc R . .
C19 C 0.7407(4) 0.8587(14) 0.3946(13) 0.047(3) Uani 1 1 d U . .
C20 C 0.7703(5) 0.9552(14) 0.3813(12) 0.060(4) Uani 1 1 d U . .
H20A H 0.7599 1.0367 0.3657 0.072 Uiso 1 1 calc R . .
C21 C 0.8190(4) 0.9295(13) 0.3917(14) 0.059(4) Uani 1 1 d U . .
H21A H 0.8395 0.9971 0.3839 0.071 Uiso 1 1 calc R . .
C22 C 0.6925(4) 0.8874(13) 0.3816(11) 0.042(4) Uani 1 1 d U . .
C23 C 0.6198(4) 0.8716(13) 0.3854(10) 0.039(3) Uani 1 1 d DU . .
C24 C 0.5721(4) 0.8267(13) 0.3960(12) 0.039(3) Uani 1 1 d U . .
C25 C 0.5598(5) 0.7050(14) 0.4061(14) 0.055(3) Uani 1 1 d U . .
H25A H 0.5820 0.6411 0.4092 0.066 Uiso 1 1 calc R . .
C26 C 0.5134(4) 0.6729(14) 0.4123(13) 0.060(4) Uani 1 1 d U . .
H26A H 0.5054 0.5866 0.4169 0.072 Uiso 1 1 calc R . .
C27 C 0.4927(4) 0.8773(13) 0.3960(11) 0.044(4) Uani 1 1 d U . .
H27A H 0.4697 0.9390 0.3909 0.053 Uiso 1 1 calc R . .
C28 C 0.5378(4) 0.9160(13) 0.3863(10) 0.046(3) Uani 1 1 d U . .
H28A H 0.5448 1.0012 0.3734 0.056 Uiso 1 1 calc R . .
C29 C 1.0177(4) 0.6185(11) 0.6839(13) 0.053(4) Uani 1 1 d U . .
H29A H 0.9957 0.5567 0.6707 0.064 Uiso 1 1 calc R . .
C30 C 1.0618(4) 0.5806(12) 0.6936(12) 0.053(3) Uani 1 1 d U . .
H30A H 1.0689 0.4936 0.6899 0.063 Uiso 1 1 calc R . .
C31 C 1.0969(4) 0.6692(13) 0.7091(12) 0.038(3) Uani 1 1 d U . .
C32 C 1.0837(4) 0.7965(12) 0.7158(11) 0.040(3) Uani 1 1 d U . .
H32A H 1.1053 0.8612 0.7238 0.049 Uiso 1 1 calc R . .
C33 C 1.0367(4) 0.8248(12) 0.7100(11) 0.044(4) Uani 1 1 d U . .
H33A H 1.0281 0.9098 0.7196 0.053 Uiso 1 1 calc R . .
C34 C 1.1446(4) 0.6260(11) 0.7159(10) 0.036(3) Uani 1 1 d U . .
C35 C 1.2168(4) 0.6053(12) 0.7175(11) 0.040(4) Uani 1 1 d U . .
C36 C 1.2662(4) 0.6302(12) 0.7066(11) 0.042(3) Uani 1 1 d U . .
C37 C 1.2979(4) 0.5332(12) 0.7256(11) 0.048(3) Uani 1 1 d U . .
H37A H 1.2884 0.4524 0.7447 0.058 Uiso 1 1 calc R . .
C38 C 1.3426(4) 0.5608(12) 0.7155(12) 0.051(4) Uani 1 1 d U . .
H38A H 1.3635 0.4974 0.7312 0.061 Uiso 1 1 calc R . .
C39 C 1.3285(4) 0.7634(11) 0.6692(12) 0.041(4) Uani 1 1 d U . .
H39A H 1.3392 0.8444 0.6530 0.050 Uiso 1 1 calc R . .
C40 C 1.2819(4) 0.7482(12) 0.6754(13) 0.042(3) Uani 1 1 d U . .
H40A H 1.2617 0.8136 0.6596 0.051 Uiso 1 1 calc R . .
N1 N 0.8357(3) 0.8159(9) 0.4117(10) 0.040(3) Uani 1 1 d . . .
N2 N 0.6574(4) 0.8003(10) 0.4040(10) 0.051(3) Uani 1 1 d . . .
N3 N 0.6308(3) 0.9837(10) 0.3535(6) 0.047(3) Uani 1 1 d D . .
N4 N 0.6778(3) 1.0044(13) 0.3605(7) 0.060(4) Uani 1 1 d D . .
N5 N 0.4807(3) 0.7588(10) 0.4118(10) 0.039(3) Uani 1 1 d . . .
N6 N 1.0040(3) 0.7430(8) 0.6924(9) 0.027(2) Uani 1 1 d . . .
N7 N 1.1833(3) 0.6958(10) 0.7003(10) 0.046(3) Uani 1 1 d . . .
N8 N 1.1555(3) 0.5057(10) 0.7427(9) 0.044(3) Uani 1 1 d D . .
N9 N 1.2016(3) 0.4904(10) 0.7423(8) 0.043(3) Uani 1 1 d . . .
N10 N 1.3597(3) 0.6740(9) 0.6841(10) 0.031(3) Uani 1 1 d DU . .
O1 O 0.8987(3) 0.6969(8) 0.2833(7) 0.037(2) Uani 1 1 d . . .
O2 O 0.9209(3) 0.8944(9) 0.2908(7) 0.044(3) Uani 1 1 d . . .
O3 O 0.9189(3) 0.6929(8) -0.1876(6) 0.033(2) Uani 1 1 d . . .
O4 O 0.9422(3) 0.8919(8) -0.1826(7) 0.037(2) Uani 1 1 d . . .
O5 O 0.9151(3) 0.9491(8) 0.4847(8) 0.045(3) Uani 1 1 d . . .
O6 O 0.9450(2) 0.9559(7) 0.6230(7) 0.028(2) Uani 1 1 d . . .
O7 O 0.8968(3) 1.6122(7) 0.4767(7) 0.035(2) Uani 1 1 d . . .
O8 O 0.9233(3) 1.6206(8) 0.6183(7) 0.031(2) Uani 1 1 d U . .
O9 O 0.6698(7) 0.6127(14) 0.5556(12) 0.180(7) Uani 1 1 d DU . .
O10 O 0.267(2) 0.172(5) 0.525(5) 0.23(3) Uani 0.40 1 d PU A 1
O10' O 0.2615(7) 0.0204(16) 0.5632(8) 0.32(2) Uani 0.60 1 d PU B 2
H3 H 0.6074 1.0284 0.3307 0.162 Uiso 1 1 d RD . .
H8 H 1.1377 0.4386 0.7489 0.162 Uiso 1 1 d RD . .
H9A H 0.6686 0.6646 0.6003 0.986 Uiso 1 1 d RD . .
H9B H 0.6612 0.6637 0.5159 0.986 Uiso 1 1 d RD . .


_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 O5 1.995(9) . y
Co1 O7 2.052(8) 1_545 y
Co1 N1 2.120(10) . y
Co1 O1 2.177(10) . y
Co1 N5 2.180(10) 3_565 y
Co1 O2 2.191(10) . y
Co2 O6 1.989(8) . y
Co2 O8 2.038(8) 1_545 y
Co2 N6 2.135(9) . y
Co2 N10 2.163(9) 3_465 y
Co2 O3 2.176(9) 1_556 y
Co2 O4 2.244(9) 1_556 y
C1 O2 1.228(16) . ?
C1 O1 1.278(15) . ?
C1 C2 1.48(2) . ?
C2 C3 1.352(19) . ?
C2 C8 1.379(19) . ?
C3 C4 1.406(19) . ?
C3 H3A 0.9300 . ?
C4 C5 1.345(19) . ?
C4 H4A 0.9300 . ?
C5 C7 1.353(19) . ?
C5 C6 1.491(19) . ?
C6 O4 1.247(14) . ?
C6 O3 1.267(15) . ?
C7 C8 1.393(17) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 O6 1.237(15) . ?
C9 O5 1.247(15) . ?
C9 C10 1.530(13) . ?
C10 C11 1.369(18) . ?
C10 C16 1.400(18) . ?
C11 C12 1.401(17) . ?
C11 H11A 0.9300 . ?
C12 C13 1.381(18) . ?
C12 H12A 0.9300 . ?
C13 C15 1.372(17) . ?
C13 C14 1.500(12) . ?
C14 O7 1.247(14) . ?
C14 O8 1.259(14) . ?
C15 C16 1.395(16) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 N1 1.288(16) . ?
C17 C18 1.402(16) . ?
C17 H17A 0.9300 . ?
C18 C19 1.348(17) . ?
C18 H18A 0.9300 . ?
C19 C20 1.338(18) . ?
C19 C22 1.451(17) . ?
C20 C21 1.453(16) . ?
C20 H20A 0.9300 . ?
C21 N1 1.312(15) . ?
C21 H21A 0.9300 . ?
C22 N4 1.328(17) . ?
C22 N2 1.405(16) . ?
C23 N3 1.299(16) . ?
C23 N2 1.354(15) . ?
C23 C24 1.473(16) . ?
C24 C25 1.325(18) . ?
C24 C28 1.374(17) . ?
C25 C26 1.395(16) . ?
C25 H25A 0.9300 . ?
C26 N5 1.308(16) . ?
C26 H26A 0.9300 . ?
C27 N5 1.304(15) . ?
C27 C28 1.382(15) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.353(15) . ?
C29 N6 1.362(14) . ?
C29 H29A 0.9300 . ?
C30 C31 1.396(17) . ?
C30 H30A 0.9300 . ?
C31 C32 1.383(17) . ?
C31 C34 1.466(15) . ?
C32 C33 1.405(16) . ?
C32 H32A 0.9300 . ?
C33 N6 1.304(14) . ?
C33 H33A 0.9300 . ?
C34 N8 1.351(14) . ?
C34 N7 1.360(14) . ?
C35 N9 1.328(15) . ?
C35 N7 1.381(15) . ?
C35 C36 1.472(15) . ?
C36 C40 1.388(16) . ?
C36 C37 1.397(16) . ?
C37 C38 1.341(15) . ?
C37 H37A 0.9300 . ?
C38 N10 1.362(15) . ?
C38 H38A 0.9300 . ?
C39 N10 1.319(14) . ?
C39 C40 1.373(15) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
N3 N4 1.390(13) . ?
N3 H3 0.8946 . ?
N5 Co1 2.180(9) 3_465 ?
N8 N9 1.352(12) . ?
N8 H8 0.8751 . ?
N10 Co2 2.163(9) 3_565 ?
O3 Co2 2.176(9) 1_554 ?
O4 Co2 2.244(9) 1_554 ?
O7 Co1 2.052(8) 1_565 ?
O8 Co2 2.038(8) 1_565 ?
O9 H9A 0.8547 . ?
O9 H9B 0.8302 . ?

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
O5 Co1 O7 122.6(4) . 1_545 y
O5 Co1 N1 89.8(4) . . y
O7 Co1 N1 89.3(4) 1_545 . y
O5 Co1 O1 147.0(4) . . y
O7 Co1 O1 90.1(4) 1_545 . y
N1 Co1 O1 85.5(4) . . y
O5 Co1 N5 95.1(4) . 3_565 y
O7 Co1 N5 88.3(4) 1_545 3_565 y
N1 Co1 N5 175.1(5) . 3_565 y
O1 Co1 N5 90.3(4) . 3_565 y
O5 Co1 O2 88.7(4) . . y
O7 Co1 O2 148.5(4) 1_545 . y
N1 Co1 O2 94.5(4) . . y
O1 Co1 O2 59.2(3) . . y
N5 Co1 O2 85.4(4) 3_565 . y
O6 Co2 O8 123.5(4) . 1_545 y
O6 Co2 N6 92.8(3) . . y
O8 Co2 N6 87.6(3) 1_545 . y
O6 Co2 N10 91.3(4) . 3_465 y
O8 Co2 N10 90.8(4) 1_545 3_465 y
N6 Co2 N10 175.9(4) . 3_465 y
O6 Co2 O3 146.7(4) . 1_556 y
O8 Co2 O3 89.6(4) 1_545 1_556 y
N6 Co2 O3 91.8(4) . 1_556 y
N10 Co2 O3 84.4(4) 3_465 1_556 y
O6 Co2 O4 88.2(4) . 1_556 y
O8 Co2 O4 148.0(4) 1_545 1_556 y
N6 Co2 O4 86.9(4) . 1_556 y
N10 Co2 O4 92.5(4) 3_465 1_556 y
O3 Co2 O4 59.1(3) 1_556 1_556 y
O2 C1 O1 119.0(14) . . ?
O2 C1 C2 123.9(14) . . ?
O1 C1 C2 117.1(14) . . ?
C3 C2 C8 118.9(15) . . ?
C3 C2 C1 122.1(14) . . ?
C8 C2 C1 119.1(13) . . ?
C2 C3 C4 119.4(13) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 122.0(14) . . ?
C5 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
C4 C5 C7 118.4(15) . . ?
C4 C5 C6 121.4(13) . . ?
C7 C5 C6 120.1(13) . . ?
O4 C6 O3 120.4(13) . . ?
O4 C6 C5 119.5(14) . . ?
O3 C6 C5 120.0(12) . . ?
C5 C7 C8 120.8(13) . . ?
C5 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
C2 C8 C7 120.2(13) . . ?
C2 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
O6 C9 O5 127.2(10) . . ?
O6 C9 C10 117.8(11) . . ?
O5 C9 C10 114.9(12) . . ?
C11 C10 C16 118.7(10) . . ?
C11 C10 C9 121.5(12) . . ?
C16 C10 C9 119.8(12) . . ?
C10 C11 C12 122.5(13) . . ?
C10 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C13 C12 C11 118.2(12) . . ?
C13 C12 H12A 120.9 . . ?
C11 C12 H12A 120.9 . . ?
C15 C13 C12 120.2(9) . . ?
C15 C13 C14 121.6(12) . . ?
C12 C13 C14 118.2(12) . . ?
O7 C14 O8 126.1(10) . . ?
O7 C14 C13 117.9(11) . . ?
O8 C14 C13 115.9(11) . . ?
C13 C15 C16 121.4(12) . . ?
C13 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C15 C16 C10 119.0(12) . . ?
C15 C16 H16A 120.5 . . ?
C10 C16 H16A 120.5 . . ?
N1 C17 C18 123.7(13) . . ?
N1 C17 H17A 118.1 . . ?
C18 C17 H17A 118.1 . . ?
C19 C18 C17 121.1(12) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C20 C19 C18 117.1(13) . . ?
C20 C19 C22 116.8(13) . . ?
C18 C19 C22 126.0(12) . . ?
C19 C20 C21 118.4(13) . . ?
C19 C20 H20A 120.8 . . ?
C21 C20 H20A 120.8 . . ?
N1 C21 C20 123.4(12) . . ?
N1 C21 H21A 118.3 . . ?
C20 C21 H21A 118.3 . . ?
N4 C22 N2 114.4(12) . . ?
N4 C22 C19 122.1(12) . . ?
N2 C22 C19 122.7(12) . . ?
N3 C23 N2 111.4(12) . . ?
N3 C23 C24 123.9(12) . . ?
N2 C23 C24 124.6(13) . . ?
C25 C24 C28 117.4(13) . . ?
C25 C24 C23 124.9(12) . . ?
C28 C24 C23 117.4(13) . . ?
C24 C25 C26 120.0(13) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
N5 C26 C25 122.9(13) . . ?
N5 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
N5 C27 C28 123.3(12) . . ?
N5 C27 H27A 118.3 . . ?
C28 C27 H27A 118.3 . . ?
C24 C28 C27 119.0(13) . . ?
C24 C28 H28A 120.5 . . ?
C27 C28 H28A 120.5 . . ?
C30 C29 N6 123.1(11) . . ?
C30 C29 H29A 118.4 . . ?
N6 C29 H29A 118.4 . . ?
C29 C30 C31 121.3(12) . . ?
C29 C30 H30A 119.3 . . ?
C31 C30 H30A 119.3 . . ?
C32 C31 C30 116.3(12) . . ?
C32 C31 C34 123.5(11) . . ?
C30 C31 C34 120.2(12) . . ?
C31 C32 C33 117.8(11) . . ?
C31 C32 H32A 121.1 . . ?
C33 C32 H32A 121.1 . . ?
N6 C33 C32 126.0(12) . . ?
N6 C33 H33A 117.0 . . ?
C32 C33 H33A 117.0 . . ?
N8 C34 N7 110.5(10) . . ?
N8 C34 C31 121.8(10) . . ?
N7 C34 C31 127.6(11) . . ?
N9 C35 N7 115.4(11) . . ?
N9 C35 C36 121.1(11) . . ?
N7 C35 C36 123.5(12) . . ?
C40 C36 C37 119.3(11) . . ?
C40 C36 C35 120.9(11) . . ?
C37 C36 C35 119.8(11) . . ?
C38 C37 C36 117.6(12) . . ?
C38 C37 H37A 121.2 . . ?
C36 C37 H37A 121.2 . . ?
C37 C38 N10 125.4(11) . . ?
C37 C38 H38A 117.3 . . ?
N10 C38 H38A 117.3 . . ?
N10 C39 C40 126.2(11) . . ?
N10 C39 H39A 116.9 . . ?
C40 C39 H39A 116.9 . . ?
C39 C40 C36 116.7(11) . . ?
C39 C40 H40A 121.6 . . ?
C36 C40 H40A 121.6 . . ?
C17 N1 C21 116.2(12) . . ?
C17 N1 Co1 123.5(9) . . ?
C21 N1 Co1 120.1(8) . . ?
C23 N2 C22 100.8(12) . . ?
C23 N3 N4 111.0(10) . . ?
C23 N3 H3 114.5 . . ?
N4 N3 H3 134.5 . . ?
C22 N4 N3 101.0(11) . . ?
C27 N5 C26 116.9(11) . . ?
C27 N5 Co1 118.0(8) . 3_465 ?
C26 N5 Co1 124.4(9) . 3_465 ?
C33 N6 C29 115.2(11) . . ?
C33 N6 Co2 124.8(9) . . ?
C29 N6 Co2 119.8(7) . . ?
C34 N7 C35 101.0(11) . . ?
C34 N8 N9 109.9(9) . . ?
C34 N8 H8 129.2 . . ?
N9 N8 H8 119.6 . . ?
C35 N9 N8 103.1(9) . . ?
C39 N10 C38 114.4(10) . . ?
C39 N10 Co2 123.9(8) . 3_565 ?
C38 N10 Co2 120.7(8) . 3_565 ?
C1 O1 Co1 90.5(9) . . ?
C1 O2 Co1 91.3(9) . . ?
C6 O3 Co2 91.5(8) . 1_554 ?
C6 O4 Co2 88.9(8) . 1_554 ?
C9 O5 Co1 149.1(9) . . ?
C9 O6 Co2 132.6(8) . . ?
C14 O7 Co1 133.5(8) . 1_565 ?
C14 O8 Co2 149.1(8) . 1_565 ?
H9A O9 H9B 97.4 . . ?

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
O2 C1 C2 C3 -137.8(15) . . . . ?
O1 C1 C2 C3 43(2) . . . . ?
O2 C1 C2 C8 44(2) . . . . ?
O1 C1 C2 C8 -134.7(14) . . . . ?
C8 C2 C3 C4 -1(2) . . . . ?
C1 C2 C3 C4 -179.3(16) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C3 C4 C5 C7 -4(2) . . . . ?
C3 C4 C5 C6 -180.0(15) . . . . ?
C4 C5 C6 O4 135.4(15) . . . . ?
C7 C5 C6 O4 -40(2) . . . . ?
C4 C5 C6 O3 -43(2) . . . . ?
C7 C5 C6 O3 141.0(14) . . . . ?
C4 C5 C7 C8 7(2) . . . . ?
C6 C5 C7 C8 -177.3(15) . . . . ?
C3 C2 C8 C7 4(2) . . . . ?
C1 C2 C8 C7 -177.9(15) . . . . ?
C5 C7 C8 C2 -7(3) . . . . ?
O6 C9 C10 C11 168.7(13) . . . . ?
O5 C9 C10 C11 -14.7(19) . . . . ?
O6 C9 C10 C16 -8.8(18) . . . . ?
O5 C9 C10 C16 167.8(12) . . . . ?
C16 C10 C11 C12 1(2) . . . . ?
C9 C10 C11 C12 -177.0(11) . . . . ?
C10 C11 C12 C13 -1.6(19) . . . . ?
C11 C12 C13 C15 0.6(18) . . . . ?
C11 C12 C13 C14 178.1(11) . . . . ?
C15 C13 C14 O7 -170.0(12) . . . . ?
C12 C13 C14 O7 12.5(17) . . . . ?
C15 C13 C14 O8 7.4(18) . . . . ?
C12 C13 C14 O8 -170.1(11) . . . . ?
C12 C13 C15 C16 1.6(19) . . . . ?
C14 C13 C15 C16 -175.9(11) . . . . ?
C13 C15 C16 C10 -2.7(18) . . . . ?
C11 C10 C16 C15 1.6(19) . . . . ?
C9 C10 C16 C15 179.1(11) . . . . ?
N1 C17 C18 C19 -2(3) . . . . ?
C17 C18 C19 C20 4(3) . . . . ?
C17 C18 C19 C22 178.7(17) . . . . ?
C18 C19 C20 C21 -3(3) . . . . ?
C22 C19 C20 C21 -178.7(15) . . . . ?
C19 C20 C21 N1 2(3) . . . . ?
C20 C19 C22 N4 -2(2) . . . . ?
C18 C19 C22 N4 -177.1(18) . . . . ?
C20 C19 C22 N2 -171.9(16) . . . . ?
C18 C19 C22 N2 13(3) . . . . ?
N3 C23 C24 C25 162.1(17) . . . . ?
N2 C23 C24 C25 -15(3) . . . . ?
N3 C23 C24 C28 -12(2) . . . . ?
N2 C23 C24 C28 171.2(15) . . . . ?
C28 C24 C25 C26 -4(3) . . . . ?
C23 C24 C25 C26 -177.6(16) . . . . ?
C24 C25 C26 N5 -3(3) . . . . ?
C25 C24 C28 C27 6(2) . . . . ?
C23 C24 C28 C27 -179.9(14) . . . . ?
N5 C27 C28 C24 -2(2) . . . . ?
N6 C29 C30 C31 -3(3) . . . . ?
C29 C30 C31 C32 1(3) . . . . ?
C29 C30 C31 C34 -177.6(16) . . . . ?
C30 C31 C32 C33 2(2) . . . . ?
C34 C31 C32 C33 -178.7(14) . . . . ?
C31 C32 C33 N6 -5(2) . . . . ?
C32 C31 C34 N8 154.8(16) . . . . ?
C30 C31 C34 N8 -26(2) . . . . ?
C32 C31 C34 N7 -23(3) . . . . ?
C30 C31 C34 N7 155.9(16) . . . . ?
N9 C35 C36 C40 176.1(16) . . . . ?
N7 C35 C36 C40 -2(2) . . . . ?
N9 C35 C36 C37 -2(2) . . . . ?
N7 C35 C36 C37 179.9(16) . . . . ?
C40 C36 C37 C38 2(2) . . . . ?
C35 C36 C37 C38 -179.4(14) . . . . ?
C36 C37 C38 N10 -3(2) . . . . ?
N10 C39 C40 C36 5(3) . . . . ?
C37 C36 C40 C39 -3(2) . . . . ?
C35 C36 C40 C39 178.6(14) . . . . ?
C18 C17 N1 C21 0(3) . . . . ?
C18 C17 N1 Co1 -174.6(14) . . . . ?
C20 C21 N1 C17 0(3) . . . . ?
C20 C21 N1 Co1 175.2(13) . . . . ?
O5 Co1 N1 C17 -139.9(16) . . . . ?
O7 Co1 N1 C17 -17.4(15) 1_545 . . . ?
O1 Co1 N1 C17 72.8(15) . . . . ?
N5 Co1 N1 C17 43(7) 3_565 . . . ?
O2 Co1 N1 C17 131.4(15) . . . . ?
O5 Co1 N1 C21 45.3(14) . . . . ?
O7 Co1 N1 C21 167.9(15) 1_545 . . . ?
O1 Co1 N1 C21 -102.0(14) . . . . ?
N5 Co1 N1 C21 -132(6) 3_565 . . . ?
O2 Co1 N1 C21 -43.4(14) . . . . ?
N3 C23 N2 C22 1.9(16) . . . . ?
C24 C23 N2 C22 179.5(14) . . . . ?
N4 C22 N2 C23 6.0(18) . . . . ?
C19 C22 N2 C23 176.5(14) . . . . ?
N2 C23 N3 N4 -8.8(12) . . . . ?
C24 C23 N3 N4 173.6(12) . . . . ?
N2 C22 N4 N3 -10.7(15) . . . . ?
C19 C22 N4 N3 178.8(13) . . . . ?
C23 N3 N4 C22 11.6(10) . . . . ?
C28 C27 N5 C26 -5(3) . . . . ?
C28 C27 N5 Co1 -175.6(11) . . . 3_465 ?
C25 C26 N5 C27 7(3) . . . . ?
C25 C26 N5 Co1 177.2(14) . . . 3_465 ?
C32 C33 N6 C29 4(2) . . . . ?
C32 C33 N6 Co2 179.6(11) . . . . ?
C30 C29 N6 C33 1(3) . . . . ?
C30 C29 N6 Co2 -175.6(14) . . . . ?
O6 Co2 N6 C33 39.4(13) . . . . ?
O8 Co2 N6 C33 162.8(13) 1_545 . . . ?
N10 Co2 N6 C33 -130(6) 3_465 . . . ?
O3 Co2 N6 C33 -107.6(13) 1_556 . . . ?
O4 Co2 N6 C33 -48.7(13) 1_556 . . . ?
O6 Co2 N6 C29 -144.8(13) . . . . ?
O8 Co2 N6 C29 -21.4(13) 1_545 . . . ?
N10 Co2 N6 C29 46(7) 3_465 . . . ?
O3 Co2 N6 C29 68.2(13) 1_556 . . . ?
O4 Co2 N6 C29 127.1(13) 1_556 . . . ?
N8 C34 N7 C35 1.8(17) . . . . ?
C31 C34 N7 C35 179.8(15) . . . . ?
N9 C35 N7 C34 -0.6(19) . . . . ?
C36 C35 N7 C34 177.2(13) . . . . ?
N7 C34 N8 N9 -2.5(17) . . . . ?
C31 C34 N8 N9 179.4(13) . . . . ?
N7 C35 N9 N8 -0.8(18) . . . . ?
C36 C35 N9 N8 -178.7(13) . . . . ?
C34 N8 N9 C35 1.9(15) . . . . ?
C40 C39 N10 C38 -6(3) . . . . ?
C40 C39 N10 Co2 -174.1(13) . . . 3_565 ?
C37 C38 N10 C39 5(2) . . . . ?
C37 C38 N10 Co2 173.5(12) . . . 3_565 ?
O2 C1 O1 Co1 -1.6(12) . . . . ?
C2 C1 O1 Co1 177.4(11) . . . . ?
O5 Co1 O1 C1 16.2(10) . . . . ?
O7 Co1 O1 C1 -171.8(7) 1_545 . . . ?
N1 Co1 O1 C1 98.9(8) . . . . ?
N5 Co1 O1 C1 -83.6(8) 3_565 . . . ?
O2 Co1 O1 C1 0.9(7) . . . . ?
O1 C1 O2 Co1 1.6(12) . . . . ?
C2 C1 O2 Co1 -177.4(13) . . . . ?
O5 Co1 O2 C1 -172.7(8) . . . . ?
O7 Co1 O2 C1 13.1(11) 1_545 . . . ?
N1 Co1 O2 C1 -83.0(8) . . . . ?
O1 Co1 O2 C1 -0.9(7) . . . . ?
N5 Co1 O2 C1 92.1(8) 3_565 . . . ?
O4 C6 O3 Co2 -1.8(12) . . . 1_554 ?
C5 C6 O3 Co2 176.8(11) . . . 1_554 ?
O3 C6 O4 Co2 1.8(11) . . . 1_554 ?
C5 C6 O4 Co2 -176.8(11) . . . 1_554 ?
O6 C9 O5 Co1 -7(3) . . . . ?
C10 C9 O5 Co1 176.8(13) . . . . ?
O7 Co1 O5 C9 34(2) 1_545 . . . ?
N1 Co1 O5 C9 122.7(19) . . . . ?
O1 Co1 O5 C9 -155.9(16) . . . . ?
N5 Co1 O5 C9 -57.5(19) 3_565 . . . ?
O2 Co1 O5 C9 -142.8(19) . . . . ?
O5 C9 O6 Co2 -32(2) . . . . ?
C10 C9 O6 Co2 144.4(9) . . . . ?
O8 Co2 O6 C9 40.8(12) 1_545 . . . ?
N6 Co2 O6 C9 129.8(11) . . . . ?
N10 Co2 O6 C9 -51.0(11) 3_465 . . . ?
O3 Co2 O6 C9 -132.7(11) 1_556 . . . ?
O4 Co2 O6 C9 -143.4(11) 1_556 . . . ?
O8 C14 O7 Co1 30.4(19) . . . 1_565 ?
C13 C14 O7 Co1 -152.5(9) . . . 1_565 ?
O7 C14 O8 Co2 -3(2) . . . 1_565 ?
C13 C14 O8 Co2 179.9(10) . . . 1_565 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.102
