# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/cc14jbkk
_database_code_depnum_ccdc_archive 'CCDC 1058388'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.inoche.2015.06.008 2015
_audit_update_record             
;
2015-04-08 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H42 Co1.50 N9 O14'
_chemical_formula_weight         1105.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6315(10)
_cell_length_b                   13.3343(11)
_cell_length_c                   16.1671(13)
_cell_angle_alpha                73.647(7)
_cell_angle_beta                 69.400(8)
_cell_angle_gamma                87.385(7)
_cell_volume                     2441.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3078
_cell_measurement_theta_min      3.7300
_cell_measurement_theta_max      71.2870

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1139
_exptl_absorpt_coefficient_mu    4.720
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7039
_exptl_absorpt_correction_T_max  0.7335
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15435
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         67.25
_reflns_number_total             8758
_reflns_number_gt                6356
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_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)+(0.0857P)²+1.1040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8758
_refine_ls_number_parameters     736
_refine_ls_number_restraints     353
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1855
_refine_ls_wR_factor_gt          0.1653
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.14072(6) 0.68933(5) 0.78792(5) 0.02958(19) Uani 1 1 d . . .
Co2 Co 0.0000 0.5000 1.0000 0.0244(2) Uani 1 2 d S . .
N1 N 0.2216(4) 0.7491(4) 0.6401(4) 0.0530(12) Uani 1 1 d U . .
N2 N 0.2190(3) 0.7317(3) 0.5848(3) 0.0389(9) Uani 1 1 d U . .
N3 N 0.2271(6) 0.7151(5) 0.5097(4) 0.0850(18) Uani 1 1 d U . .
N4 N 0.3978(4) 0.0409(3) 0.7183(3) 0.0433(10) Uani 1 1 d . . .
N5 N -0.5119(3) 0.5121(3) 0.7167(3) 0.0385(9) Uani 1 1 d . . .
N6 N -0.0595(4) 1.3741(3) 0.7337(3) 0.0416(10) Uani 1 1 d . . .
N7 N 0.8230(3) 0.9426(3) 0.7312(3) 0.0434(10) Uani 1 1 d . . .
N8 N 0.6171(4) 0.1900(4) 0.8098(3) 0.0342(10) Uani 1 1 d U . .
N9 N 0.2544(13) 0.2592(17) 0.5195(19) 0.241(9) Uani 0.461(10) 1 d PDU A 1
N9' N 0.238(2) 0.1658(18) 0.506(2) 0.222(9) Uani 0.539(10) 1 d PDU A 2
O1 O 0.0542(3) 0.6532(2) 0.9376(2) 0.0318(7) Uani 1 1 d U . .
O2 O -0.0149(3) 0.6562(2) 0.7806(2) 0.0377(7) Uani 1 1 d U . .
O3 O 0.2929(3) 0.7188(3) 0.8036(2) 0.0368(7) Uani 1 1 d U . .
O4 O 0.2285(3) 0.7316(3) 0.9483(2) 0.0490(9) Uani 1 1 d U . .
O5 O 0.1007(3) 0.8487(2) 0.7902(2) 0.0379(7) Uani 1 1 d U . .
O6 O -0.0611(3) 0.8122(3) 0.9122(3) 0.0490(9) Uani 1 1 d U . .
O7 O -0.0580(3) 0.5046(2) 0.8938(2) 0.0332(7) Uani 1 1 d U . .
O8 O 0.1934(3) 0.5358(2) 0.7783(2) 0.0374(7) Uani 1 1 d U . .
O9 O 0.1628(3) 0.4654(3) 0.9285(2) 0.0369(7) Uani 1 1 d U . .
O10 O 0.5770(7) 0.1039(6) 0.8611(7) 0.072(3) Uani 0.50 1 d PU . .
O11 O 0.6423(5) 0.2068(5) 0.7392(6) 0.114(2) Uani 1 1 d U . .
O12 O 0.6101(7) 0.2647(6) 0.8441(5) 0.054(2) Uani 0.50 1 d PU . .
O13 O 0.1625(12) 0.232(2) 0.518(3) 0.289(12) Uani 0.461(10) 1 d PDU A 1
O14 O 0.2644(15) 0.3520(14) 0.5172(14) 0.189(8) Uani 0.461(10) 1 d PDU A 1
O15 O 0.3383(10) 0.2170(9) 0.4778(10) 0.252(6) Uani 1 1 d DU . .
O13' O 0.1664(13) 0.2267(17) 0.490(3) 0.260(9) Uani 0.539(10) 1 d PDU A 2
O14' O 0.2449(13) 0.0863(12) 0.4832(13) 0.177(7) Uani 0.539(10) 1 d PDU A 2
C1 C 0.3035(4) 0.7405(3) 0.8713(3) 0.0333(10) Uani 1 1 d . . .
C2 C 0.4199(4) 0.7824(3) 0.8583(3) 0.0329(10) Uani 1 1 d . . .
C3 C 0.5071(4) 0.8048(4) 0.7730(3) 0.0389(11) Uani 1 1 d . . .
H3 H 0.4951 0.7908 0.7237 0.047 Uiso 1 1 calc R . .
C4 C 0.4395(4) 0.8016(4) 0.9322(4) 0.0464(13) Uani 1 1 d . . .
H4 H 0.3824 0.7858 0.9899 0.056 Uiso 1 1 calc R . .
C5 C 0.6109(4) 0.8473(4) 0.7606(4) 0.0431(12) Uani 1 1 d . . .
H5 H 0.6681 0.8628 0.7030 0.052 Uiso 1 1 calc R . .
C6 C 0.6297(4) 0.8668(4) 0.8340(4) 0.0408(11) Uani 1 1 d . . .
C7 C 0.5430(4) 0.8439(5) 0.9203(4) 0.0519(14) Uani 1 1 d . . .
H7 H 0.5553 0.8573 0.9698 0.062 Uiso 1 1 calc R . .
C8 C 0.7406(4) 0.9153(5) 0.8272(4) 0.0492(13) Uani 1 1 d . . .
H8A H 0.7256 0.9780 0.8477 0.059 Uiso 1 1 calc R . .
H8B H 0.7730 0.8663 0.8674 0.059 Uiso 1 1 calc R . .
C9 C 0.8182(5) 1.0350(4) 0.6724(4) 0.0566(15) Uani 1 1 d . . .
H9 H 0.7670 1.0827 0.6932 0.068 Uiso 1 1 calc R . .
C10 C 0.8881(5) 1.0595(4) 0.5824(5) 0.0614(17) Uani 1 1 d . . .
H10 H 0.8849 1.1241 0.5423 0.074 Uiso 1 1 calc R . .
C11 C 0.9639(4) 0.9884(4) 0.5501(4) 0.0464(13) Uani 1 1 d . . .
C12 C 0.9677(4) 0.8953(4) 0.6140(4) 0.0474(13) Uani 1 1 d . . .
H12 H 1.0191 0.8467 0.5954 0.057 Uiso 1 1 calc R . .
C13 C 0.8977(4) 0.8740(4) 0.7032(4) 0.0456(13) Uani 1 1 d . . .
H13 H 0.9017 0.8112 0.7452 0.055 Uiso 1 1 calc R . .
C14 C 0.0148(4) 0.8738(3) 0.8486(3) 0.0348(10) Uani 1 1 d . . .
C15 C -0.0012(4) 0.9884(3) 0.8410(3) 0.0340(10) Uani 1 1 d . . .
C16 C 0.0473(4) 1.0656(4) 0.7591(4) 0.0410(11) Uani 1 1 d . . .
H16 H 0.0957 1.0479 0.7075 0.049 Uiso 1 1 calc R . .
C17 C -0.0713(5) 1.0172(4) 0.9177(4) 0.0438(12) Uani 1 1 d . . .
H17 H -0.1031 0.9659 0.9735 0.053 Uiso 1 1 calc R . .
C18 C 0.0240(5) 1.1703(4) 0.7535(4) 0.0482(13) Uani 1 1 d . . .
H18 H 0.0561 1.2219 0.6980 0.058 Uiso 1 1 calc R . .
C19 C -0.0945(5) 1.1202(4) 0.9126(4) 0.0480(13) Uani 1 1 d . . .
H19 H -0.1422 1.1379 0.9645 0.058 Uiso 1 1 calc R . .
C20 C -0.0468(5) 1.1972(4) 0.8303(3) 0.0407(11) Uani 1 1 d . . .
C21 C -0.0769(6) 1.3091(4) 0.8288(4) 0.0538(15) Uani 1 1 d . . .
H21A H -0.1555 1.3095 0.8675 0.065 Uiso 1 1 calc R . .
H21B H -0.0301 1.3385 0.8535 0.065 Uiso 1 1 calc R . .
C22 C 0.0262(5) 1.4461(4) 0.6885(4) 0.0453(12) Uani 1 1 d . . .
H22 H 0.0704 1.4617 0.7192 0.054 Uiso 1 1 calc R . .
C23 C -0.1268(5) 1.3542(4) 0.6918(4) 0.0554(15) Uani 1 1 d . . .
H23 H -0.1885 1.3061 0.7250 0.066 Uiso 1 1 calc R . .
C24 C -0.1064(5) 1.4038(4) 0.6003(4) 0.0542(15) Uani 1 1 d . . .
H24 H -0.1543 1.3893 0.5721 0.065 Uiso 1 1 calc R . .
C25 C -0.0140(4) 1.4756(4) 0.5498(3) 0.0401(11) Uani 1 1 d . . .
C26 C 0.0496(4) 1.4973(4) 0.5976(4) 0.0451(12) Uani 1 1 d . . .
H26 H 0.1095 1.5478 0.5672 0.054 Uiso 1 1 calc R . .
C27 C -0.0801(4) 0.5773(3) 0.8341(3) 0.0303(9) Uani 1 1 d . . .
C28 C -0.1928(4) 0.5651(3) 0.8255(3) 0.0324(10) Uani 1 1 d . . .
C29 C -0.2781(4) 0.5009(4) 0.8993(3) 0.0401(11) Uani 1 1 d . . .
H29 H -0.2654 0.4688 0.9537 0.048 Uiso 1 1 calc R . .
C30 C -0.2133(4) 0.6125(4) 0.7449(3) 0.0366(11) Uani 1 1 d . . .
H30 H -0.1566 0.6557 0.6949 0.044 Uiso 1 1 calc R . .
C31 C -0.3816(4) 0.4841(4) 0.8932(3) 0.0421(12) Uani 1 1 d . . .
H31 H -0.4381 0.4405 0.9430 0.051 Uiso 1 1 calc R . .
C32 C -0.4014(4) 0.5326(4) 0.8120(3) 0.0366(11) Uani 1 1 d . . .
C33 C -0.3168(4) 0.5965(4) 0.7378(3) 0.0400(11) Uani 1 1 d . . .
H33 H -0.3295 0.6286 0.6833 0.048 Uiso 1 1 calc R . .
C34 C -0.5177(4) 0.5152(4) 0.8085(4) 0.0450(12) Uani 1 1 d . . .
H34A H -0.5532 0.4497 0.8535 0.054 Uiso 1 1 calc R . .
H34B H -0.5647 0.5711 0.8252 0.054 Uiso 1 1 calc R . .
C35 C -0.4586(4) 0.4342(4) 0.6838(4) 0.0477(13) Uani 1 1 d . . .
H35 H -0.4261 0.3840 0.7189 0.057 Uiso 1 1 calc R . .
C36 C -0.5590(4) 0.5849(4) 0.6675(4) 0.0424(12) Uani 1 1 d . . .
H36 H -0.5952 0.6383 0.6913 0.051 Uiso 1 1 calc R . .
C37 C -0.4521(5) 0.4286(4) 0.5991(4) 0.0489(13) Uani 1 1 d . . .
H37 H -0.4141 0.3751 0.5765 0.059 Uiso 1 1 calc R . .
C38 C -0.5547(4) 0.5821(4) 0.5826(4) 0.0443(12) Uani 1 1 d . . .
H38 H -0.5875 0.6339 0.5490 0.053 Uiso 1 1 calc R . .
C39 C -0.5021(4) 0.5026(4) 0.5460(3) 0.0376(11) Uani 1 1 d . . .
C40 C 0.1954(3) 0.4628(4) 0.8469(3) 0.0301(9) Uani 1 1 d . . .
C41 C 0.2435(4) 0.3604(4) 0.8309(3) 0.0333(10) Uani 1 1 d . . .
C42 C 0.2620(4) 0.2858(4) 0.9040(4) 0.0413(11) Uani 1 1 d . . .
H42 H 0.2480 0.3007 0.9596 0.050 Uiso 1 1 calc R . .
C43 C 0.2659(4) 0.3367(4) 0.7485(3) 0.0377(11) Uani 1 1 d . . .
H43 H 0.2562 0.3867 0.6988 0.045 Uiso 1 1 calc R . .
C44 C 0.3023(4) 0.2398(4) 0.7390(4) 0.0440(12) Uani 1 1 d . . .
H44 H 0.3145 0.2241 0.6840 0.053 Uiso 1 1 calc R . .
C45 C 0.3208(4) 0.1654(4) 0.8125(4) 0.0400(11) Uani 1 1 d . . .
C46 C 0.3009(4) 0.1903(4) 0.8937(4) 0.0447(12) Uani 1 1 d . . .
H46 H 0.3141 0.1417 0.9425 0.054 Uiso 1 1 calc R . .
C47 C 0.3571(6) 0.0565(4) 0.8107(4) 0.0575(15) Uani 1 1 d . . .
H47A H 0.4170 0.0411 0.8362 0.069 Uiso 1 1 calc R . .
H47B H 0.2935 0.0069 0.8502 0.069 Uiso 1 1 calc R . .
C48 C 0.3365(5) -0.0195(4) 0.6963(4) 0.0474(13) Uani 1 1 d . . .
H48 H 0.2673 -0.0508 0.7394 0.057 Uiso 1 1 calc R . .
C49 C 0.3747(4) -0.0356(4) 0.6108(4) 0.0469(13) Uani 1 1 d . . .
H49 H 0.3305 -0.0769 0.5962 0.056 Uiso 1 1 calc R . .
C50 C 0.4778(4) 0.0085(4) 0.5462(4) 0.0409(12) Uani 1 1 d . . .
C51 C 0.5397(5) 0.0706(5) 0.5720(4) 0.0529(14) Uani 1 1 d . . .
H51 H 0.6097 0.1019 0.5305 0.063 Uiso 1 1 calc R . .
C52 C 0.4983(5) 0.0854(4) 0.6573(4) 0.0519(14) Uani 1 1 d . . .
H52 H 0.5404 0.1270 0.6735 0.062 Uiso 1 1 calc R . .
HW1 H 0.007(5) 0.703(5) 0.936(4) 0.055(17) Uiso 1 1 d . . .
HW2 H 0.105(6) 0.681(5) 0.949(5) 0.08(2) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.084(3) . ?
Co1 O3 2.093(3) . ?
Co1 O8 2.155(3) . ?
Co1 N1 2.161(5) . ?
Co1 O5 2.170(3) . ?
Co1 O1 2.194(3) . ?
Co2 O1 2.034(3) . ?
Co2 O1 2.034(3) 2_567 ?
Co2 O7 2.075(3) 2_567 ?
Co2 O7 2.075(3) . ?
Co2 O9 2.079(3) 2_567 ?
Co2 O9 2.079(3) . ?
N1 N2 0.997(6) . ?
N2 N3 1.263(7) . ?
N4 C48 1.336(7) . ?
N4 C52 1.340(7) . ?
N4 C47 1.471(7) . ?
N5 C36 1.332(6) . ?
N5 C35 1.344(7) . ?
N5 C34 1.473(6) . ?
N6 C22 1.331(7) . ?
N6 C23 1.334(7) . ?
N6 C21 1.481(6) . ?
N7 C13 1.336(7) . ?
N7 C9 1.342(7) . ?
N7 C8 1.485(7) . ?
N8 O11 1.031(8) . ?
N8 O10 1.219(8) . ?
N8 O12 1.255(8) . ?
N9 O14 1.238(10) . ?
N9 O13 1.243(10) . ?
N9 O15 1.245(10) . ?
N9' O14' 1.208(10) . ?
N9' O13' 1.238(10) . ?
N9' O15 1.33(3) . ?
O1 HW1 0.87(6) . ?
O1 HW2 0.85(7) . ?
O2 C27 1.264(5) . ?
O3 C1 1.258(5) . ?
O4 C1 1.249(6) . ?
O5 C14 1.266(6) . ?
O6 C14 1.246(6) . ?
O7 C27 1.260(5) . ?
O8 C40 1.260(5) . ?
O9 C40 1.247(5) . ?
C1 C2 1.521(6) . ?
C2 C3 1.390(7) . ?
C2 C4 1.392(7) . ?
C3 C5 1.378(6) . ?
C3 H3 0.9300 . ?
C4 C7 1.376(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.399(7) . ?
C6 C8 1.526(6) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.364(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(7) . ?
C11 C11 1.503(11) 2_776 ?
C12 C13 1.356(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.509(6) . ?
C15 C16 1.380(7) . ?
C15 C17 1.390(7) . ?
C16 C18 1.397(7) . ?
C16 H16 0.9300 . ?
C17 C19 1.377(7) . ?
C17 H17 0.9300 . ?
C18 C20 1.382(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.519(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C26 1.364(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(7) . ?
C25 C25 1.473(10) 2_586 ?
C26 H26 0.9300 . ?
C27 C28 1.499(6) . ?
C28 C30 1.387(6) . ?
C28 C29 1.387(6) . ?
C29 C31 1.379(6) . ?
C29 H29 0.9300 . ?
C30 C33 1.384(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.393(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(7) . ?
C32 C34 1.521(6) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C37 1.366(7) . ?
C35 H35 0.9300 . ?
C36 C38 1.366(7) . ?
C36 H36 0.9300 . ?
C37 C39 1.399(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.389(7) . ?
C38 H38 0.9300 . ?
C39 C39 1.489(10) 2_466 ?
C40 C41 1.521(6) . ?
C41 C43 1.385(6) . ?
C41 C42 1.396(7) . ?
C42 C46 1.376(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.382(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.401(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.380(7) . ?
C45 C47 1.508(7) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.371(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.378(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.398(7) . ?
C50 C50 1.478(10) 2_656 ?
C51 C52 1.361(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O3 176.66(14) . . ?
O2 Co1 O8 90.60(12) . . ?
O3 Co1 O8 89.26(12) . . ?
O2 Co1 N1 93.70(17) . . ?
O3 Co1 N1 89.64(17) . . ?
O8 Co1 N1 89.07(16) . . ?
O2 Co1 O5 92.66(12) . . ?
O3 Co1 O5 87.66(12) . . ?
O8 Co1 O5 175.55(13) . . ?
N1 Co1 O5 87.71(16) . . ?
O2 Co1 O1 87.13(13) . . ?
O3 Co1 O1 89.59(13) . . ?
O8 Co1 O1 99.47(12) . . ?
N1 Co1 O1 171.42(16) . . ?
O5 Co1 O1 83.72(12) . . ?
O1 Co2 O1 180.000(1) . 2_567 ?
O1 Co2 O7 91.77(13) . 2_567 ?
O1 Co2 O7 88.23(13) 2_567 2_567 ?
O1 Co2 O7 88.23(13) . . ?
O1 Co2 O7 91.77(13) 2_567 . ?
O7 Co2 O7 180.000(1) 2_567 . ?
O1 Co2 O9 93.60(13) . 2_567 ?
O1 Co2 O9 86.40(13) 2_567 2_567 ?
O7 Co2 O9 93.61(12) 2_567 2_567 ?
O7 Co2 O9 86.39(12) . 2_567 ?
O1 Co2 O9 86.40(13) . . ?
O1 Co2 O9 93.60(13) 2_567 . ?
O7 Co2 O9 86.39(12) 2_567 . ?
O7 Co2 O9 93.61(12) . . ?
O9 Co2 O9 180.000(1) 2_567 . ?
N2 N1 Co1 136.7(4) . . ?
N1 N2 N3 173.2(6) . . ?
C48 N4 C52 120.3(5) . . ?
C48 N4 C47 120.3(5) . . ?
C52 N4 C47 119.4(5) . . ?
C36 N5 C35 120.9(4) . . ?
C36 N5 C34 120.4(4) . . ?
C35 N5 C34 118.7(4) . . ?
C22 N6 C23 120.4(4) . . ?
C22 N6 C21 120.8(5) . . ?
C23 N6 C21 118.6(5) . . ?
C13 N7 C9 120.8(5) . . ?
C13 N7 C8 120.2(5) . . ?
C9 N7 C8 119.0(5) . . ?
O11 N8 O10 122.2(8) . . ?
O11 N8 O12 118.3(6) . . ?
O10 N8 O12 118.5(7) . . ?
O14 N9 O13 115.4(13) . . ?
O14 N9 O15 119.3(13) . . ?
O13 N9 O15 115.0(13) . . ?
O14' N9' O13' 117.4(14) . . ?
O14' N9' O15 113(2) . . ?
O13' N9' O15 110.5(19) . . ?
Co2 O1 Co1 113.67(14) . . ?
Co2 O1 HW1 122(4) . . ?
Co1 O1 HW1 96(4) . . ?
Co2 O1 HW2 121(5) . . ?
Co1 O1 HW2 97(5) . . ?
HW1 O1 HW2 102(6) . . ?
C27 O2 Co1 123.5(3) . . ?
C1 O3 Co1 126.6(3) . . ?
C14 O5 Co1 124.8(3) . . ?
C27 O7 Co2 134.1(3) . . ?
C40 O8 Co1 122.7(3) . . ?
C40 O9 Co2 123.6(3) . . ?
N9 O15 N9' 63.6(12) . . ?
O4 C1 O3 127.1(4) . . ?
O4 C1 C2 116.1(4) . . ?
O3 C1 C2 116.8(4) . . ?
C3 C2 C4 119.0(4) . . ?
C3 C2 C1 121.1(4) . . ?
C4 C2 C1 119.9(4) . . ?
C5 C3 C2 120.9(5) . . ?
C5 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C7 C4 C2 120.4(5) . . ?
C7 C4 H4 119.8 . . ?
C2 C4 H4 119.8 . . ?
C3 C5 C6 119.9(5) . . ?
C3 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 C8 124.0(5) . . ?
C7 C6 C8 116.2(5) . . ?
C4 C7 C6 120.1(5) . . ?
C4 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N7 C8 C6 111.1(4) . . ?
N7 C8 H8A 109.4 . . ?
C6 C8 H8A 109.4 . . ?
N7 C8 H8B 109.4 . . ?
C6 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N7 C9 C10 120.3(5) . . ?
N7 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 117.0(5) . . ?
C12 C11 C11 122.1(6) . 2_776 ?
C10 C11 C11 120.9(6) . 2_776 ?
C13 C12 C11 121.0(5) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N7 C13 C12 120.4(5) . . ?
N7 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
O6 C14 O5 126.1(4) . . ?
O6 C14 C15 115.5(4) . . ?
O5 C14 C15 118.4(4) . . ?
C16 C15 C17 118.7(4) . . ?
C16 C15 C14 122.1(4) . . ?
C17 C15 C14 119.1(4) . . ?
C15 C16 C18 120.3(5) . . ?
C15 C16 H16 119.8 . . ?
C18 C16 H16 119.8 . . ?
C19 C17 C15 121.3(5) . . ?
C19 C17 H17 119.4 . . ?
C15 C17 H17 119.4 . . ?
C20 C18 C16 120.0(5) . . ?
C20 C18 H18 120.0 . . ?
C16 C18 H18 120.0 . . ?
C17 C19 C20 119.8(5) . . ?
C17 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C18 C20 C19 119.8(5) . . ?
C18 C20 C21 122.8(5) . . ?
C19 C20 C21 117.3(5) . . ?
N6 C21 C20 110.8(4) . . ?
N6 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N6 C22 C26 120.5(5) . . ?
N6 C22 H22 119.7 . . ?
C26 C22 H22 119.7 . . ?
N6 C23 C24 121.0(5) . . ?
N6 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 120.0(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 116.6(5) . . ?
C26 C25 C25 122.5(6) . 2_586 ?
C24 C25 C25 120.9(6) . 2_586 ?
C22 C26 C25 121.2(5) . . ?
C22 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
O7 C27 O2 125.8(4) . . ?
O7 C27 C28 115.6(4) . . ?
O2 C27 C28 118.6(4) . . ?
C30 C28 C29 118.8(4) . . ?
C30 C28 C27 122.2(4) . . ?
C29 C28 C27 118.9(4) . . ?
C31 C29 C28 120.9(4) . . ?
C31 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C33 C30 C28 120.9(4) . . ?
C33 C30 H30 119.5 . . ?
C28 C30 H30 119.5 . . ?
C29 C31 C32 119.7(5) . . ?
C29 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 119.9(4) . . ?
C33 C32 C34 121.7(4) . . ?
C31 C32 C34 118.4(4) . . ?
C32 C33 C30 119.7(4) . . ?
C32 C33 H33 120.1 . . ?
C30 C33 H33 120.1 . . ?
N5 C34 C32 112.3(4) . . ?
N5 C34 H34A 109.1 . . ?
C32 C34 H34A 109.1 . . ?
N5 C34 H34B 109.1 . . ?
C32 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
N5 C35 C37 120.3(5) . . ?
N5 C35 H35 119.9 . . ?
C37 C35 H35 119.9 . . ?
N5 C36 C38 120.8(5) . . ?
N5 C36 H36 119.6 . . ?
C38 C36 H36 119.6 . . ?
C35 C37 C39 120.7(5) . . ?
C35 C37 H37 119.7 . . ?
C39 C37 H37 119.7 . . ?
C36 C38 C39 120.7(5) . . ?
C36 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C37 116.7(5) . . ?
C38 C39 C39 121.6(5) . 2_466 ?
C37 C39 C39 121.8(6) . 2_466 ?
O9 C40 O8 126.7(4) . . ?
O9 C40 C41 115.0(4) . . ?
O8 C40 C41 118.3(4) . . ?
C43 C41 C42 118.8(4) . . ?
C43 C41 C40 123.0(4) . . ?
C42 C41 C40 118.2(4) . . ?
C46 C42 C41 120.1(5) . . ?
C46 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C41 121.0(5) . . ?
C44 C43 H43 119.5 . . ?
C41 C43 H43 119.5 . . ?
C43 C44 C45 119.8(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 118.9(5) . . ?
C46 C45 C47 116.8(5) . . ?
C44 C45 C47 124.3(5) . . ?
C42 C46 C45 121.3(5) . . ?
C42 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
N4 C47 C45 114.2(5) . . ?
N4 C47 H47A 108.7 . . ?
C45 C47 H47A 108.7 . . ?
N4 C47 H47B 108.7 . . ?
C45 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
N4 C48 C49 120.6(5) . . ?
N4 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C50 120.9(5) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C51 116.8(5) . . ?
C49 C50 C50 122.3(5) . 2_656 ?
C51 C50 C50 120.9(6) . 2_656 ?
C52 C51 C50 120.5(5) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
N4 C52 C51 120.9(5) . . ?
N4 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        67.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.077
