# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1508704'
_audit_update_record             
;
2016-10-07 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H60 Co5 N12 O38'
_chemical_formula_weight         2116.05

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   C2/c

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'
'-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                   31.687(2)
_cell_length_b                   10.9573(5)
_cell_length_c                   27.1488(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.982(6)
_cell_angle_gamma                90.00
_cell_volume                     8473.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    2983
_cell_measurement_theta_min      2.9610
_cell_measurement_theta_max      27.6290

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4292
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9012
_exptl_absorpt_correction_T_max  0.9488
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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            16602
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.1229
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7445
_reflns_number_gt                4601
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0629P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7445
_refine_ls_number_parameters     631
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1650
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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 -0.52340(2) 0.44609(8) -0.12113(3) 0.0260(2) Uani 1 1 d . . .
Co2 Co -0.5000 0.5000 0.0000 0.0214(3) Uani 1 2 d S . .
Co3 Co -0.54206(2) 0.24335(7) -0.02375(3) 0.0255(2) Uani 1 1 d . . .
O1 O -0.50360(12) 0.3537(4) -0.04856(14) 0.0230(9) Uani 1 1 d D . .
O18 O -0.52591(16) 0.0769(4) -0.05281(17) 0.0353(11) Uani 1 1 d D . .
O2 O -0.43902(12) 0.5732(4) -0.00183(14) 0.0263(9) Uani 1 1 d . . .
O3 O -0.45705(13) 0.5298(4) -0.08992(14) 0.0339(11) Uani 1 1 d . . .
C19 C -0.68765(19) 0.7956(6) -0.2029(2) 0.0309(15) Uani 1 1 d . . .
C2 C -0.37740(19) 0.5464(6) -0.0283(2) 0.0293(14) Uani 1 1 d . . .
C1 C -0.42846(19) 0.5522(5) -0.0414(2) 0.0263(14) Uani 1 1 d . . .
C21 C -0.60611(19) 0.8495(6) -0.1472(2) 0.0316(15) Uani 1 1 d . . .
H21A H -0.5823 0.9073 -0.1368 0.038 Uiso 1 1 calc R . .
O15 O -0.69613(17) 1.0307(5) -0.2446(2) 0.080(2) Uani 1 1 d . . .
C6 C -0.29675(19) 0.5399(6) 0.0356(2) 0.0335(16) Uani 1 1 d . . .
C7 C -0.34335(19) 0.5499(6) 0.0255(2) 0.0344(16) Uani 1 1 d . . .
H7A H -0.3516 0.5588 0.0542 0.041 Uiso 1 1 calc R . .
N3 N -0.2624(2) 0.5444(7) 0.0934(2) 0.0587(19) Uani 1 1 d . . .
N6 N -0.7607(2) 0.9345(6) -0.1817(2) 0.062(2) Uani 1 1 d . . .
O14 O -0.62264(18) 1.0576(5) -0.2052(2) 0.0749(18) Uani 1 1 d . . .
N4 N -0.2066(2) 0.3352(6) 0.0590(3) 0.074(2) Uani 1 1 d . . .
N5 N -0.6569(2) 0.9973(5) -0.2142(2) 0.0479(16) Uani 1 1 d . . .
O11 O -0.22552(18) 0.5991(7) 0.1053(2) 0.095(2) Uani 1 1 d . . .
C18 C -0.67823(19) 0.6836(6) -0.1783(2) 0.0425(18) Uani 1 1 d . . .
H18C H -0.7022 0.6264 -0.1879 0.051 Uiso 1 1 calc R . .
C20 C -0.6506(2) 0.8769(6) -0.1875(2) 0.0326(15) Uani 1 1 d . . .
C22 C -0.7372(2) 0.8147(6) -0.2439(2) 0.0333(16) Uani 1 1 d . . .
C5 C -0.2819(2) 0.5258(6) -0.0050(2) 0.0382(17) Uani 1 1 d . . .
C27 C -0.7528(2) 0.7583(6) -0.2945(3) 0.0420(18) Uani 1 1 d . . .
H27A H -0.7310 0.7185 -0.3032 0.050 Uiso 1 1 calc R . .
C23 C -0.7719(2) 0.8715(6) -0.2340(2) 0.0390(17) Uani 1 1 d . . .
C13 C -0.1979(3) 0.4406(7) 0.0311(3) 0.054(2) Uani 1 1 d . . .
C17 C -0.6330(2) 0.6537(6) -0.1389(2) 0.0375(17) Uani 1 1 d . . .
H17A H -0.6271 0.5761 -0.1234 0.045 Uiso 1 1 calc R . .
O10 O -0.27296(19) 0.4992(6) 0.1280(2) 0.0784(19) Uani 1 1 d . . .
C8 C -0.2319(2) 0.5257(6) 0.0035(3) 0.0391(17) Uani 1 1 d . . .
O12 O -0.2470(2) 0.3113(6) 0.0523(3) 0.101(2) Uani 1 1 d . . .
C12 C -0.1526(2) 0.4447(7) 0.0336(3) 0.055(2) Uani 1 1 d . . .
H12A H -0.1310 0.3828 0.0507 0.066 Uiso 1 1 calc R . .
C3 C -0.3637(2) 0.5313(8) -0.0693(3) 0.061(2) Uani 1 1 d . . .
H3A H -0.3863 0.5271 -0.1055 0.074 Uiso 1 1 calc R . .
C4 C -0.3166(2) 0.5222(8) -0.0575(3) 0.063(3) Uani 1 1 d . . .
H4A H -0.3083 0.5133 -0.0862 0.076 Uiso 1 1 calc R . .
O13 O -0.1737(3) 0.2740(7) 0.0902(4) 0.144(4) Uani 1 1 d . . .
O6 O -0.54225(12) 0.5872(4) -0.07305(14) 0.0266(10) Uani 1 1 d . . .
O4 O -0.06901(16) 0.4608(5) 0.0168(2) 0.0664(16) Uani 1 1 d . . .
N1 N -0.54379(17) 0.5641(5) -0.18988(18) 0.0327(13) Uani 1 1 d . . .
C16 C -0.59744(19) 0.7371(5) -0.1228(2) 0.0272(14) Uani 1 1 d . . .
C25 C -0.83280(18) 0.8160(6) -0.3212(2) 0.0286(15) Uani 1 1 d . . .
C15 C -0.54971(18) 0.7007(6) -0.0786(2) 0.0259(14) Uani 1 1 d . . .
C26 C -0.7995(2) 0.7586(6) -0.3329(2) 0.0371(17) Uani 1 1 d . . .
H26A H -0.8084 0.7199 -0.3664 0.045 Uiso 1 1 calc R . .
C14 C -0.0921(2) 0.5571(7) 0.0125(3) 0.0414(17) Uani 1 1 d . . .
O17 O -0.72086(19) 0.9407(7) -0.1475(2) 0.116(3) Uani 1 1 d . . .
O16 O -0.7919(2) 0.9830(7) -0.1741(2) 0.107(3) Uani 1 1 d . . .
C10 C -0.1735(2) 0.6302(7) -0.0153(3) 0.055(2) Uani 1 1 d . . .
H10A H -0.1655 0.6983 -0.0299 0.066 Uiso 1 1 calc R . .
C11 C -0.1410(2) 0.5431(6) 0.0099(3) 0.0384(16) Uani 1 1 d . . .
O19 O -0.08993(17) 0.2278(5) 0.0113(2) 0.0717(17) Uani 1 1 d . . .
C24 C -0.8185(2) 0.8731(6) -0.2717(2) 0.0406(17) Uani 1 1 d . . .
H24A H -0.8404 0.9133 -0.2633 0.049 Uiso 1 1 calc R . .
C29 C -0.5792(2) 0.5319(6) -0.2377(2) 0.0432(18) Uani 1 1 d . . .
H29A H -0.5889 0.4509 -0.2424 0.052 Uiso 1 1 calc R . .
C33 C -0.5297(2) 0.6787(7) -0.1867(3) 0.050(2) Uani 1 1 d . . .
H33A H -0.5040 0.7033 -0.1549 0.061 Uiso 1 1 calc R . .
C30 C -0.6019(2) 0.6112(7) -0.2801(3) 0.051(2) Uani 1 1 d . . .
H30A H -0.6265 0.5837 -0.3123 0.061 Uiso 1 1 calc R . .
C9 C -0.2189(2) 0.6194(7) -0.0199(3) 0.059(2) Uani 1 1 d . . .
H9A H -0.2411 0.6782 -0.0395 0.071 Uiso 1 1 calc R . .
C32 C -0.5508(3) 0.7633(7) -0.2275(3) 0.072(3) Uani 1 1 d . . .
H32A H -0.5395 0.8430 -0.2227 0.086 Uiso 1 1 calc R . .
C31 C -0.5884(2) 0.7307(7) -0.2753(3) 0.061(2) Uani 1 1 d . . .
C34 C -0.6159(3) 0.8190(9) -0.3208(4) 0.125(5) Uani 1 1 d . . .
H34A H -0.6371 0.8657 -0.3109 0.150 Uiso 1 1 calc R . .
H34B H -0.6346 0.7741 -0.3540 0.150 Uiso 1 1 calc R . .
C35 C -0.5781(5) 0.9180(12) -0.3323(4) 0.131(5) Uani 1 1 d . . .
H35A H -0.5457 0.8911 -0.3141 0.157 Uiso 1 1 calc R . .
H35B H -0.5872 0.9295 -0.3711 0.157 Uiso 1 1 calc R . .
C36 C -0.5854(5) 1.0147(14) -0.3099(5) 0.159(7) Uani 1 1 d . . .
H36A H -0.5751 1.0040 -0.2708 0.191 Uiso 1 1 calc R . .
H36B H -0.6182 1.0389 -0.3270 0.191 Uiso 1 1 calc R . .
O5 O -0.07943(13) 0.6648(4) 0.01161(17) 0.0376(11) Uani 1 1 d . . .
O7 O -0.52201(13) 0.7832(4) -0.05146(15) 0.0316(10) Uani 1 1 d . . .
C28 C -0.88432(18) 0.8169(5) -0.3619(2) 0.0241(14) Uani 1 1 d . . .
O9 O -0.89574(13) 0.7624(4) -0.40595(15) 0.0364(11) Uani 1 1 d . . .
O8 O -0.91100(13) 0.8744(4) -0.34671(15) 0.0368(11) Uani 1 1 d . . .
C37 C -0.5502(4) 1.1174(12) -0.3237(4) 0.094(4) Uani 1 1 d . . .
C38 C -0.5596(3) 1.2343(11) -0.3173(4) 0.088(3) Uani 1 1 d . . .
H38A H -0.5825 1.2530 -0.3058 0.105 Uiso 1 1 calc R . .
C41 C -0.5153(4) 1.0964(9) -0.3397(4) 0.090(3) Uani 1 1 d . . .
H41A H -0.5079 1.0167 -0.3449 0.108 Uiso 1 1 calc R . .
C40 C -0.4910(3) 1.1936(8) -0.3483(3) 0.054(2) Uani 1 1 d . . .
H40A H -0.4665 1.1775 -0.3576 0.065 Uiso 1 1 calc R . .
C39 C -0.5354(3) 1.3253(8) -0.3276(3) 0.058(2) Uani 1 1 d . . .
H39A H -0.5429 1.4054 -0.3233 0.070 Uiso 1 1 calc R . .
N2 N -0.50169(18) 1.3069(6) -0.3436(2) 0.0406(14) Uani 1 1 d . . .
HW1 H -0.4771(12) 0.323(6) -0.042(3) 0.06(2) Uiso 1 1 d D . .
H18A H -0.541(2) 0.017(5) -0.046(3) 0.10(4) Uiso 1 1 d D . .
H18B H -0.4969(9) 0.056(6) -0.040(3) 0.09(3) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O8 2.027(4) 4_344 ?
Co1 O1 2.054(4) . ?
Co1 O3 2.102(4) . ?
Co1 N1 2.125(5) . ?
Co1 N2 2.132(6) 2_444 ?
Co1 O6 2.266(4) . ?
Co2 O1 2.047(4) . ?
Co2 O1 2.047(4) 5_465 ?
Co2 O6 2.077(3) . ?
Co2 O6 2.077(3) 5_465 ?
Co2 O2 2.113(4) 5_465 ?
Co2 O2 2.113(4) . ?
Co3 O5 2.015(4) 3_445 ?
Co3 O1 2.030(4) . ?
Co3 O9 2.067(4) 4_344 ?
Co3 O18 2.137(5) . ?
Co3 O7 2.178(3) 5_465 ?
Co3 O2 2.291(4) 5_465 ?
O2 C1 1.278(6) . ?
O2 Co3 2.291(4) 5_465 ?
O3 C1 1.254(6) . ?
C19 C18 1.366(8) . ?
C19 C20 1.384(8) . ?
C19 C22 1.489(7) . ?
C2 C3 1.372(8) . ?
C2 C7 1.384(7) . ?
C2 C1 1.498(7) . ?
C21 C16 1.368(8) . ?
C21 C20 1.387(7) . ?
O15 N5 1.208(6) . ?
C6 C7 1.383(8) . ?
C6 C5 1.383(8) . ?
C6 N3 1.468(7) . ?
N3 O11 1.224(7) . ?
N3 O10 1.229(7) . ?
N6 O17 1.196(7) . ?
N6 O16 1.219(8) . ?
N6 C23 1.475(8) . ?
O14 N5 1.201(7) . ?
N4 O13 1.217(8) . ?
N4 O12 1.239(8) . ?
N4 C13 1.473(9) . ?
N5 C20 1.476(8) . ?
C18 C17 1.402(7) . ?
C22 C27 1.386(8) . ?
C22 C23 1.388(9) . ?
C5 C4 1.367(8) . ?
C5 C8 1.499(8) . ?
C27 C26 1.387(8) . ?
C23 C24 1.381(8) . ?
C13 C8 1.371(9) . ?
C13 C12 1.409(9) . ?
C17 C16 1.364(8) . ?
C8 C9 1.361(9) . ?
C12 C11 1.384(9) . ?
C3 C4 1.386(9) . ?
O6 C15 1.263(7) . ?
O4 C14 1.261(8) . ?
N1 C33 1.322(8) . ?
N1 C29 1.340(7) . ?
C16 C15 1.515(7) . ?
C25 C24 1.368(8) . ?
C25 C26 1.378(8) . ?
C25 C28 1.518(7) . ?
C15 O7 1.251(7) . ?
C14 O5 1.250(8) . ?
C14 C11 1.528(8) . ?
C10 C11 1.349(9) . ?
C10 C9 1.395(9) . ?
C29 C30 1.368(8) . ?
C33 C32 1.373(9) . ?
C30 C31 1.366(10) . ?
C32 C31 1.371(9) . ?
C31 C34 1.508(10) . ?
C34 C35 1.745(15) . ?
C35 C36 1.294(14) . ?
C36 C37 1.736(18) . ?
O5 Co3 2.015(4) 3 ?
O7 Co3 2.178(3) 5_465 ?
C28 O9 1.241(6) . ?
C28 O8 1.259(6) . ?
O9 Co3 2.067(4) 4_354 ?
O8 Co1 2.027(4) 4_354 ?
C37 C38 1.342(14) . ?
C37 C41 1.375(14) . ?
C38 C39 1.359(11) . ?
C41 C40 1.393(11) . ?
C40 N2 1.309(9) . ?
C39 N2 1.332(9) . ?
N2 Co1 2.132(6) 2_464 ?

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
O8 Co1 O1 92.68(15) 4_344 . ?
O8 Co1 O3 176.77(17) 4_344 . ?
O1 Co1 O3 89.84(14) . . ?
O8 Co1 N1 89.87(17) 4_344 . ?
O1 Co1 N1 171.93(18) . . ?
O3 Co1 N1 87.37(17) . . ?
O8 Co1 N2 92.48(19) 4_344 2_444 ?
O1 Co1 N2 93.53(18) . 2_444 ?
O3 Co1 N2 89.38(19) . 2_444 ?
N1 Co1 N2 94.0(2) . 2_444 ?
O8 Co1 O6 91.90(16) 4_344 . ?
O1 Co1 O6 80.26(14) . . ?
O3 Co1 O6 86.53(15) . . ?
N1 Co1 O6 92.01(17) . . ?
N2 Co1 O6 172.56(15) 2_444 . ?
O1 Co2 O1 180.0(2) . 5_465 ?
O1 Co2 O6 85.12(14) . . ?
O1 Co2 O6 94.88(14) 5_465 . ?
O1 Co2 O6 94.88(14) . 5_465 ?
O1 Co2 O6 85.12(14) 5_465 5_465 ?
O6 Co2 O6 180.0(2) . 5_465 ?
O1 Co2 O2 85.67(15) . 5_465 ?
O1 Co2 O2 94.33(15) 5_465 5_465 ?
O6 Co2 O2 89.06(14) . 5_465 ?
O6 Co2 O2 90.94(14) 5_465 5_465 ?
O1 Co2 O2 94.33(15) . . ?
O1 Co2 O2 85.67(15) 5_465 . ?
O6 Co2 O2 90.94(14) . . ?
O6 Co2 O2 89.06(14) 5_465 . ?
O2 Co2 O2 180.0(3) 5_465 . ?
O5 Co3 O1 167.44(17) 3_445 . ?
O5 Co3 O9 87.78(16) 3_445 4_344 ?
O1 Co3 O9 95.85(15) . 4_344 ?
O5 Co3 O18 95.57(18) 3_445 . ?
O1 Co3 O18 96.33(17) . . ?
O9 Co3 O18 91.77(17) 4_344 . ?
O5 Co3 O7 89.84(15) 3_445 5_465 ?
O1 Co3 O7 86.68(14) . 5_465 ?
O9 Co3 O7 177.43(16) 4_344 5_465 ?
O18 Co3 O7 87.50(16) . 5_465 ?
O5 Co3 O2 86.78(16) 3_445 5_465 ?
O1 Co3 O2 81.54(15) . 5_465 ?
O9 Co3 O2 85.48(15) 4_344 5_465 ?
O18 Co3 O2 176.32(15) . 5_465 ?
O7 Co3 O2 95.35(14) 5_465 5_465 ?
Co3 O1 Co2 97.18(17) . . ?
Co3 O1 Co1 129.53(17) . . ?
Co2 O1 Co1 97.99(16) . . ?
C1 O2 Co2 122.0(3) . . ?
C1 O2 Co3 127.8(4) . 5_465 ?
Co2 O2 Co3 87.84(14) . 5_465 ?
C1 O3 Co1 130.1(4) . . ?
C18 C19 C20 117.1(5) . . ?
C18 C19 C22 115.1(5) . . ?
C20 C19 C22 127.7(5) . . ?
C3 C2 C7 118.8(6) . . ?
C3 C2 C1 120.4(5) . . ?
C7 C2 C1 120.8(5) . . ?
O3 C1 O2 125.7(5) . . ?
O3 C1 C2 116.7(5) . . ?
O2 C1 C2 117.5(5) . . ?
C16 C21 C20 119.7(6) . . ?
C7 C6 C5 123.9(5) . . ?
C7 C6 N3 115.9(6) . . ?
C5 C6 N3 120.3(5) . . ?
C6 C7 C2 118.6(6) . . ?
O11 N3 O10 122.9(6) . . ?
O11 N3 C6 118.2(7) . . ?
O10 N3 C6 118.7(6) . . ?
O17 N6 O16 120.1(6) . . ?
O17 N6 C23 120.1(7) . . ?
O16 N6 C23 119.8(5) . . ?
O13 N4 O12 120.1(8) . . ?
O13 N4 C13 119.5(7) . . ?
O12 N4 C13 120.3(7) . . ?
O14 N5 O15 122.7(6) . . ?
O14 N5 C20 118.4(5) . . ?
O15 N5 C20 118.9(6) . . ?
C19 C18 C17 121.0(6) . . ?
C19 C20 C21 122.2(6) . . ?
C19 C20 N5 120.8(5) . . ?
C21 C20 N5 117.0(5) . . ?
C27 C22 C23 115.1(5) . . ?
C27 C22 C19 118.7(6) . . ?
C23 C22 C19 125.6(5) . . ?
C4 C5 C6 115.8(6) . . ?
C4 C5 C8 118.3(6) . . ?
C6 C5 C8 125.7(5) . . ?
C22 C27 C26 122.9(6) . . ?
C24 C23 C22 122.9(5) . . ?
C24 C23 N6 115.8(6) . . ?
C22 C23 N6 121.3(5) . . ?
C8 C13 C12 122.9(7) . . ?
C8 C13 N4 122.4(7) . . ?
C12 C13 N4 114.7(7) . . ?
C16 C17 C18 120.8(6) . . ?
C9 C8 C13 116.3(6) . . ?
C9 C8 C5 116.2(6) . . ?
C13 C8 C5 127.4(6) . . ?
C11 C12 C13 118.3(7) . . ?
C2 C3 C4 120.9(6) . . ?
C5 C4 C3 122.1(6) . . ?
C15 O6 Co2 125.2(3) . . ?
C15 O6 Co1 133.3(4) . . ?
Co2 O6 Co1 90.78(14) . . ?
C33 N1 C29 115.4(5) . . ?
C33 N1 Co1 123.8(4) . . ?
C29 N1 Co1 119.7(4) . . ?
C17 C16 C21 119.1(5) . . ?
C17 C16 C15 118.3(5) . . ?
C21 C16 C15 122.6(5) . . ?
C24 C25 C26 118.5(5) . . ?
C24 C25 C28 119.9(6) . . ?
C26 C25 C28 121.6(5) . . ?
O7 C15 O6 126.5(5) . . ?
O7 C15 C16 118.5(5) . . ?
O6 C15 C16 115.0(5) . . ?
C25 C26 C27 120.1(6) . . ?
O5 C14 O4 127.8(6) . . ?
O5 C14 C11 115.0(6) . . ?
O4 C14 C11 117.2(6) . . ?
C11 C10 C9 120.8(7) . . ?
C10 C11 C12 119.3(6) . . ?
C10 C11 C14 119.0(6) . . ?
C12 C11 C14 121.7(6) . . ?
C25 C24 C23 120.6(6) . . ?
N1 C29 C30 123.9(6) . . ?
N1 C33 C32 123.8(6) . . ?
C31 C30 C29 120.1(6) . . ?
C8 C9 C10 122.2(7) . . ?
C31 C32 C33 120.1(7) . . ?
C32 C31 C30 116.5(6) . . ?
C32 C31 C34 124.0(8) . . ?
C30 C31 C34 119.5(7) . . ?
C31 C34 C35 110.4(7) . . ?
C36 C35 C34 98.3(13) . . ?
C35 C36 C37 99.5(13) . . ?
C14 O5 Co3 132.3(5) . 3 ?
C15 O7 Co3 125.6(4) . 5_465 ?
O9 C28 O8 127.0(5) . . ?
O9 C28 C25 117.6(5) . . ?
O8 C28 C25 115.3(5) . . ?
C28 O9 Co3 134.1(4) . 4_354 ?
C28 O8 Co1 139.6(3) . 4_354 ?
C38 C37 C41 117.0(10) . . ?
C38 C37 C36 113.1(12) . . ?
C41 C37 C36 129.9(12) . . ?
C37 C38 C39 119.8(10) . . ?
C37 C41 C40 120.4(10) . . ?
N2 C40 C41 121.5(9) . . ?
N2 C39 C38 124.2(9) . . ?
C40 N2 C39 117.0(7) . . ?
C40 N2 Co1 118.1(5) . 2_464 ?
C39 N2 Co1 123.3(5) . 2_464 ?

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
O5 Co3 O1 Co2 -0.8(8) 3_445 . . . ?
O9 Co3 O1 Co2 105.55(16) 4_344 . . . ?
O18 Co3 O1 Co2 -162.01(15) . . . . ?
O7 Co3 O1 Co2 -74.90(15) 5_465 . . . ?
O2 Co3 O1 Co2 21.01(13) 5_465 . . . ?
O5 Co3 O1 Co1 -107.4(7) 3_445 . . . ?
O9 Co3 O1 Co1 -1.1(3) 4_344 . . . ?
O18 Co3 O1 Co1 91.4(3) . . . . ?
O7 Co3 O1 Co1 178.5(3) 5_465 . . . ?
O2 Co3 O1 Co1 -85.6(2) 5_465 . . . ?
O1 Co2 O1 Co3 80(100) 5_465 . . . ?
O6 Co2 O1 Co3 -112.11(15) . . . . ?
O6 Co2 O1 Co3 67.89(15) 5_465 . . . ?
O2 Co2 O1 Co3 -22.69(14) 5_465 . . . ?
O2 Co2 O1 Co3 157.31(14) . . . . ?
O1 Co2 O1 Co1 -148(100) 5_465 . . . ?
O6 Co2 O1 Co1 19.61(15) . . . . ?
O6 Co2 O1 Co1 -160.39(15) 5_465 . . . ?
O2 Co2 O1 Co1 109.03(15) 5_465 . . . ?
O2 Co2 O1 Co1 -70.97(15) . . . . ?
O8 Co1 O1 Co3 -3.4(3) 4_344 . . . ?
O3 Co1 O1 Co3 174.6(3) . . . . ?
N1 Co1 O1 Co3 104.9(12) . . . . ?
N2 Co1 O1 Co3 -96.0(3) 2_444 . . . ?
O6 Co1 O1 Co3 88.1(3) . . . . ?
O8 Co1 O1 Co2 -109.58(17) 4_344 . . . ?
O3 Co1 O1 Co2 68.39(17) . . . . ?
N1 Co1 O1 Co2 -1.3(13) . . . . ?
N2 Co1 O1 Co2 157.76(19) 2_444 . . . ?
O6 Co1 O1 Co2 -18.12(14) . . . . ?
O1 Co2 O2 C1 25.8(4) . . . . ?
O1 Co2 O2 C1 -154.2(4) 5_465 . . . ?
O6 Co2 O2 C1 -59.4(4) . . . . ?
O6 Co2 O2 C1 120.6(4) 5_465 . . . ?
O2 Co2 O2 C1 160(100) 5_465 . . . ?
O1 Co2 O2 Co3 160.17(13) . . . 5_465 ?
O1 Co2 O2 Co3 -19.83(13) 5_465 . . 5_465 ?
O6 Co2 O2 Co3 75.00(14) . . . 5_465 ?
O6 Co2 O2 Co3 -105.00(14) 5_465 . . 5_465 ?
O2 Co2 O2 Co3 -65(100) 5_465 . . 5_465 ?
O8 Co1 O3 C1 115(3) 4_344 . . . ?
O1 Co1 O3 C1 -26.2(5) . . . . ?
N1 Co1 O3 C1 146.2(5) . . . . ?
N2 Co1 O3 C1 -119.7(5) 2_444 . . . ?
O6 Co1 O3 C1 54.0(5) . . . . ?
Co1 O3 C1 O2 -29.2(9) . . . . ?
Co1 O3 C1 C2 147.0(4) . . . . ?
Co2 O2 C1 O3 28.2(8) . . . . ?
Co3 O2 C1 O3 -87.2(7) 5_465 . . . ?
Co2 O2 C1 C2 -148.0(4) . . . . ?
Co3 O2 C1 C2 96.7(5) 5_465 . . . ?
C3 C2 C1 O3 7.3(9) . . . . ?
C7 C2 C1 O3 -169.4(6) . . . . ?
C3 C2 C1 O2 -176.2(7) . . . . ?
C7 C2 C1 O2 7.2(9) . . . . ?
C5 C6 C7 C2 -0.4(10) . . . . ?
N3 C6 C7 C2 180.0(6) . . . . ?
C3 C2 C7 C6 1.0(10) . . . . ?
C1 C2 C7 C6 177.7(6) . . . . ?
C7 C6 N3 O11 -141.5(7) . . . . ?
C5 C6 N3 O11 38.9(10) . . . . ?
C7 C6 N3 O10 34.5(10) . . . . ?
C5 C6 N3 O10 -145.1(7) . . . . ?
C20 C19 C18 C17 0.6(10) . . . . ?
C22 C19 C18 C17 -180.0(6) . . . . ?
C18 C19 C20 C21 -2.8(10) . . . . ?
C22 C19 C20 C21 177.8(6) . . . . ?
C18 C19 C20 N5 176.5(6) . . . . ?
C22 C19 C20 N5 -2.9(11) . . . . ?
C16 C21 C20 C19 2.5(10) . . . . ?
C16 C21 C20 N5 -176.7(6) . . . . ?
O14 N5 C20 C19 -169.7(7) . . . . ?
O15 N5 C20 C19 9.6(10) . . . . ?
O14 N5 C20 C21 9.6(9) . . . . ?
O15 N5 C20 C21 -171.1(6) . . . . ?
C18 C19 C22 C27 -74.4(8) . . . . ?
C20 C19 C22 C27 105.0(8) . . . . ?
C18 C19 C22 C23 96.4(8) . . . . ?
C20 C19 C22 C23 -84.2(10) . . . . ?
C7 C6 C5 C4 0.1(11) . . . . ?
N3 C6 C5 C4 179.7(7) . . . . ?
C7 C6 C5 C8 174.2(6) . . . . ?
N3 C6 C5 C8 -6.2(11) . . . . ?
C23 C22 C27 C26 0.3(10) . . . . ?
C19 C22 C27 C26 172.1(6) . . . . ?
C27 C22 C23 C24 -0.6(10) . . . . ?
C19 C22 C23 C24 -171.7(6) . . . . ?
C27 C22 C23 N6 179.5(6) . . . . ?
C19 C22 C23 N6 8.4(10) . . . . ?
O17 N6 C23 C24 -177.6(8) . . . . ?
O16 N6 C23 C24 0.4(11) . . . . ?
O17 N6 C23 C22 2.3(11) . . . . ?
O16 N6 C23 C22 -179.6(8) . . . . ?
O13 N4 C13 C8 -168.0(9) . . . . ?
O12 N4 C13 C8 9.6(12) . . . . ?
O13 N4 C13 C12 13.9(12) . . . . ?
O12 N4 C13 C12 -168.5(8) . . . . ?
C19 C18 C17 C16 1.9(10) . . . . ?
C12 C13 C8 C9 -2.9(11) . . . . ?
N4 C13 C8 C9 179.1(7) . . . . ?
C12 C13 C8 C5 175.5(7) . . . . ?
N4 C13 C8 C5 -2.4(12) . . . . ?
C4 C5 C8 C9 59.2(10) . . . . ?
C6 C5 C8 C9 -114.8(8) . . . . ?
C4 C5 C8 C13 -119.3(9) . . . . ?
C6 C5 C8 C13 66.8(11) . . . . ?
C8 C13 C12 C11 4.1(12) . . . . ?
N4 C13 C12 C11 -177.8(6) . . . . ?
C7 C2 C3 C4 -1.4(12) . . . . ?
C1 C2 C3 C4 -178.0(7) . . . . ?
C6 C5 C4 C3 -0.4(12) . . . . ?
C8 C5 C4 C3 -175.0(7) . . . . ?
C2 C3 C4 C5 1.1(13) . . . . ?
O1 Co2 O6 C15 -165.6(5) . . . . ?
O1 Co2 O6 C15 14.4(5) 5_465 . . . ?
O6 Co2 O6 C15 -54(100) 5_465 . . . ?
O2 Co2 O6 C15 108.6(5) 5_465 . . . ?
O2 Co2 O6 C15 -71.4(5) . . . . ?
O1 Co2 O6 Co1 -17.53(14) . . . . ?
O1 Co2 O6 Co1 162.47(14) 5_465 . . . ?
O6 Co2 O6 Co1 94(100) 5_465 . . . ?
O2 Co2 O6 Co1 -103.26(14) 5_465 . . . ?
O2 Co2 O6 Co1 76.74(14) . . . . ?
O8 Co1 O6 C15 -106.3(5) 4_344 . . . ?
O1 Co1 O6 C15 161.3(5) . . . . ?
O3 Co1 O6 C15 70.9(5) . . . . ?
N1 Co1 O6 C15 -16.4(5) . . . . ?
N2 Co1 O6 C15 127.7(15) 2_444 . . . ?
O8 Co1 O6 Co2 110.06(15) 4_344 . . . ?
O1 Co1 O6 Co2 17.67(14) . . . . ?
O3 Co1 O6 Co2 -72.76(15) . . . . ?
N1 Co1 O6 Co2 -160.01(17) . . . . ?
N2 Co1 O6 Co2 -15.9(16) 2_444 . . . ?
O8 Co1 N1 C33 141.5(6) 4_344 . . . ?
O1 Co1 N1 C33 33.1(16) . . . . ?
O3 Co1 N1 C33 -36.8(6) . . . . ?
N2 Co1 N1 C33 -126.0(6) 2_444 . . . ?
O6 Co1 N1 C33 49.6(6) . . . . ?
O8 Co1 N1 C29 -25.6(5) 4_344 . . . ?
O1 Co1 N1 C29 -134.0(11) . . . . ?
O3 Co1 N1 C29 156.1(5) . . . . ?
N2 Co1 N1 C29 66.9(5) 2_444 . . . ?
O6 Co1 N1 C29 -117.5(5) . . . . ?
C18 C17 C16 C21 -2.2(10) . . . . ?
C18 C17 C16 C15 177.9(6) . . . . ?
C20 C21 C16 C17 0.1(9) . . . . ?
C20 C21 C16 C15 179.9(5) . . . . ?
Co2 O6 C15 O7 30.6(8) . . . . ?
Co1 O6 C15 O7 -102.9(6) . . . . ?
Co2 O6 C15 C16 -149.1(4) . . . . ?
Co1 O6 C15 C16 77.4(6) . . . . ?
C17 C16 C15 O7 -157.2(6) . . . . ?
C21 C16 C15 O7 22.9(9) . . . . ?
C17 C16 C15 O6 22.5(8) . . . . ?
C21 C16 C15 O6 -157.4(6) . . . . ?
C24 C25 C26 C27 0.6(9) . . . . ?
C28 C25 C26 C27 -179.3(6) . . . . ?
C22 C27 C26 C25 -0.4(10) . . . . ?
C9 C10 C11 C12 -2.7(11) . . . . ?
C9 C10 C11 C14 178.3(7) . . . . ?
C13 C12 C11 C10 -1.1(11) . . . . ?
C13 C12 C11 C14 177.8(6) . . . . ?
O5 C14 C11 C10 27.8(9) . . . . ?
O4 C14 C11 C10 -154.2(7) . . . . ?
O5 C14 C11 C12 -151.1(7) . . . . ?
O4 C14 C11 C12 26.9(10) . . . . ?
C26 C25 C24 C23 -0.9(10) . . . . ?
C28 C25 C24 C23 179.1(6) . . . . ?
C22 C23 C24 C25 0.9(11) . . . . ?
N6 C23 C24 C25 -179.2(6) . . . . ?
C33 N1 C29 C30 -3.7(10) . . . . ?
Co1 N1 C29 C30 164.5(5) . . . . ?
C29 N1 C33 C32 3.8(11) . . . . ?
Co1 N1 C33 C32 -163.9(6) . . . . ?
N1 C29 C30 C31 0.8(12) . . . . ?
C13 C8 C9 C10 -1.1(11) . . . . ?
C5 C8 C9 C10 -179.8(7) . . . . ?
C11 C10 C9 C8 4.0(12) . . . . ?
N1 C33 C32 C31 -0.9(13) . . . . ?
C33 C32 C31 C30 -2.2(13) . . . . ?
C33 C32 C31 C34 175.5(9) . . . . ?
C29 C30 C31 C32 2.2(13) . . . . ?
C29 C30 C31 C34 -175.6(8) . . . . ?
C32 C31 C34 C35 43.1(14) . . . . ?
C30 C31 C34 C35 -139.2(9) . . . . ?
C31 C34 C35 C36 -105.5(11) . . . . ?
C34 C35 C36 C37 -177.3(7) . . . . ?
O4 C14 O5 Co3 39.6(10) . . . 3 ?
C11 C14 O5 Co3 -142.6(4) . . . 3 ?
O6 C15 O7 Co3 -12.4(9) . . . 5_465 ?
C16 C15 O7 Co3 167.3(4) . . . 5_465 ?
C24 C25 C28 O9 -178.9(6) . . . . ?
C26 C25 C28 O9 1.0(8) . . . . ?
C24 C25 C28 O8 1.3(8) . . . . ?
C26 C25 C28 O8 -178.8(6) . . . . ?
O8 C28 O9 Co3 4.4(10) . . . 4_354 ?
C25 C28 O9 Co3 -175.4(4) . . . 4_354 ?
O9 C28 O8 Co1 -15.8(11) . . . 4_354 ?
C25 C28 O8 Co1 164.0(4) . . . 4_354 ?
C35 C36 C37 C38 164.1(10) . . . . ?
C35 C36 C37 C41 -15.8(16) . . . . ?
C41 C37 C38 C39 1.2(15) . . . . ?
C36 C37 C38 C39 -178.8(8) . . . . ?
C38 C37 C41 C40 0.5(14) . . . . ?
C36 C37 C41 C40 -179.5(8) . . . . ?
C37 C41 C40 N2 -2.8(13) . . . . ?
C37 C38 C39 N2 -0.8(14) . . . . ?
C41 C40 N2 C39 3.1(10) . . . . ?
C41 C40 N2 Co1 -162.9(6) . . . 2_464 ?
C38 C39 N2 C40 -1.4(10) . . . . ?
C38 C39 N2 Co1 163.8(6) . . . 2_464 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.097
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1508702'
_audit_update_record             
;
2016-10-07 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H21 Co N6 O8.50'
_chemical_formula_weight         636.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 '

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

_cell_length_a                   17.4893(16)
_cell_length_b                   12.6182(11)
_cell_length_c                   24.8950(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5493.9(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    2959
_cell_measurement_theta_min      3.1490
_cell_measurement_theta_max      25.5820

_exptl_crystal_description       rod-shaped
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2608
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8743
_exptl_absorpt_correction_T_max  0.9218
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19697
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         26.01
_reflns_number_total             5404
_reflns_number_gt                3397
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0329P)²+2.7418P] 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         5404
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.24096(3) 0.65949(4) 0.391686(18) 0.03418(17) Uani 1 1 d . . .
C1 C 0.2516(2) 0.7190(3) 0.29021(16) 0.0419(10) Uani 1 1 d . . .
C2 C 0.2515(2) 0.7852(3) 0.23969(14) 0.0375(9) Uani 1 1 d . . .
C3 C 0.2055(3) 0.8732(3) 0.23560(16) 0.0509(12) Uani 1 1 d . . .
H3A H 0.1718 0.8895 0.2633 0.061 Uiso 1 1 calc R . .
C4 C 0.2088(3) 0.9373(3) 0.19101(16) 0.0534(12) Uani 1 1 d . . .
H4A H 0.1762 0.9954 0.1888 0.064 Uiso 1 1 calc R . .
C5 C 0.2592(2) 0.9178(3) 0.14939(14) 0.0370(9) Uani 1 1 d . . .
C6 C 0.3029(2) 0.8263(3) 0.15385(14) 0.0348(9) Uani 1 1 d . . .
C7 C 0.2988(2) 0.7605(3) 0.19772(14) 0.0363(9) Uani 1 1 d . . .
H7A H 0.3281 0.6991 0.1989 0.044 Uiso 1 1 calc R . .
C8 C 0.2596(2) 0.9913(3) 0.10223(14) 0.0375(9) Uani 1 1 d . . .
C9 C 0.2075(2) 0.9741(3) 0.06096(15) 0.0477(11) Uani 1 1 d . . .
H9A H 0.1750 0.9159 0.0627 0.057 Uiso 1 1 calc R . .
C10 C 0.2031(2) 1.0414(3) 0.01772(15) 0.0465(11) Uani 1 1 d . . .
H10A H 0.1673 1.0281 -0.0091 0.056 Uiso 1 1 calc R . .
C11 C 0.2503(2) 1.1280(3) 0.01318(14) 0.0366(9) Uani 1 1 d . . .
C12 C 0.3024(2) 1.1467(3) 0.05318(15) 0.0379(10) Uani 1 1 d . . .
H12A H 0.3357 1.2039 0.0506 0.046 Uiso 1 1 calc R . .
C13 C 0.3055(2) 1.0805(3) 0.09739(14) 0.0394(10) Uani 1 1 d . . .
C14 C 0.2440(2) 1.2021(3) -0.03402(15) 0.0395(10) Uani 1 1 d . . .
C15 C 0.1455(2) 0.4732(3) 0.35101(15) 0.0403(10) Uani 1 1 d . . .
H15A H 0.1827 0.4529 0.3264 0.048 Uiso 1 1 calc R . .
C16 C 0.0408(2) 0.4748(4) 0.39711(17) 0.0531(12) Uani 1 1 d . . .
H16A H -0.0071 0.4577 0.4108 0.064 Uiso 1 1 calc R . .
C17 C 0.0847(2) 0.5577(4) 0.41144(16) 0.0475(11) Uani 1 1 d . . .
H17A H 0.0718 0.6079 0.4372 0.057 Uiso 1 1 calc R . .
C18 C 0.0582(3) 0.3207(3) 0.33413(17) 0.0532(12) Uani 1 1 d . . .
H18A H 0.0193 0.2876 0.3563 0.064 Uiso 1 1 calc R . .
H18B H 0.1024 0.2744 0.3340 0.064 Uiso 1 1 calc R . .
C19 C 0.0281(2) 0.3293(3) 0.27768(16) 0.0390(10) Uani 1 1 d . . .
C20 C 0.0058(2) 0.2389(3) 0.25215(18) 0.0560(12) Uani 1 1 d . . .
H20A H 0.0096 0.1744 0.2701 0.067 Uiso 1 1 calc R . .
C21 C -0.0222(3) 0.2405(3) 0.20053(17) 0.0543(12) Uani 1 1 d . . .
H21A H -0.0366 0.1774 0.1841 0.065 Uiso 1 1 calc R . .
C22 C -0.0288(2) 0.3341(3) 0.17324(15) 0.0365(9) Uani 1 1 d . . .
C23 C -0.0075(2) 0.4247(4) 0.19833(17) 0.0570(13) Uani 1 1 d . . .
H23A H -0.0115 0.4890 0.1803 0.068 Uiso 1 1 calc R . .
C24 C 0.0204(3) 0.4230(3) 0.25057(18) 0.0596(13) Uani 1 1 d . . .
H24A H 0.0340 0.4862 0.2673 0.072 Uiso 1 1 calc R . .
C25 C -0.0579(2) 0.3321(3) 0.11590(15) 0.0430(10) Uani 1 1 d . . .
H25A H -0.0163 0.3119 0.0923 0.052 Uiso 1 1 calc R . .
H25B H -0.0974 0.2785 0.1129 0.052 Uiso 1 1 calc R . .
C26 C -0.1562(2) 0.4736(3) 0.11199(15) 0.0397(10) Uani 1 1 d . . .
H26A H -0.1913 0.4385 0.1337 0.048 Uiso 1 1 calc R . .
C27 C -0.1027(3) 0.5904(4) 0.06327(19) 0.0633(14) Uani 1 1 d . . .
H27A H -0.0933 0.6527 0.0445 0.076 Uiso 1 1 calc R . .
C28 C -0.0543(3) 0.5074(4) 0.06684(19) 0.0642(14) Uani 1 1 d . . .
H28A H -0.0063 0.5020 0.0510 0.077 Uiso 1 1 calc R . .
O1 O 0.22609(16) 0.7635(2) 0.33220(10) 0.0491(7) Uani 1 1 d . . .
O2 O 0.27837(19) 0.6292(3) 0.28962(11) 0.0645(9) Uani 1 1 d . . .
O3 O 0.18838(17) 1.1956(2) -0.06436(11) 0.0540(8) Uani 1 1 d . . .
O4 O 0.29706(15) 1.2695(2) -0.04059(10) 0.0435(7) Uani 1 1 d . . .
O5 O 0.37952(17) 0.7053(3) 0.10998(12) 0.0628(9) Uani 1 1 d . . .
O6 O 0.37797(18) 0.8645(3) 0.07980(13) 0.0791(11) Uani 1 1 d . . .
O7 O 0.3582(2) 1.0673(3) 0.18203(14) 0.0943(13) Uani 1 1 d . . .
O8 O 0.4072(3) 1.1742(5) 0.12942(18) 0.158(3) Uani 1 1 d . . .
O9 O 0.4706(8) 0.6823(10) -0.0027(5) 0.222(7) Uani 0.50 1 d P . .
N1 N 0.15105(18) 0.5572(2) 0.38244(12) 0.0379(8) Uani 1 1 d . . .
N2 N 0.07993(19) 0.4211(3) 0.35875(13) 0.0424(8) Uani 1 1 d . . .
N3 N -0.08887(17) 0.4335(3) 0.09795(12) 0.0391(8) Uani 1 1 d . . .
N4 N -0.16766(17) 0.5683(3) 0.09164(12) 0.0377(8) Uani 1 1 d . . .
N5 N 0.35667(19) 0.7959(3) 0.11127(14) 0.0476(9) Uani 1 1 d . . .
N6 N 0.3609(2) 1.1080(3) 0.13913(16) 0.0599(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.996(3) . ?
Co1 N4 2.013(3) 6_656 ?
Co1 O4 2.022(2) 2_575 ?
Co1 N1 2.047(3) . ?
C1 O2 1.225(5) . ?
C1 O1 1.268(5) . ?
C1 C2 1.510(5) . ?
C2 C7 1.368(5) . ?
C2 C3 1.375(5) . ?
C3 C4 1.375(5) . ?
C4 C5 1.382(5) . ?
C5 C6 1.389(5) . ?
C5 C8 1.496(5) . ?
C6 C7 1.374(5) . ?
C6 N5 1.468(5) . ?
C8 C13 1.388(5) . ?
C8 C9 1.390(5) . ?
C9 C10 1.373(5) . ?
C10 C11 1.374(5) . ?
C11 C12 1.370(5) . ?
C11 C14 1.506(5) . ?
C12 C13 1.383(5) . ?
C13 N6 1.462(5) . ?
C14 O3 1.234(4) . ?
C14 O4 1.270(4) . ?
C15 N1 1.320(5) . ?
C15 N2 1.335(4) . ?
C16 C17 1.346(6) . ?
C16 N2 1.356(5) . ?
C17 N1 1.367(5) . ?
C18 N2 1.457(5) . ?
C18 C19 1.504(5) . ?
C19 C20 1.363(5) . ?
C19 C24 1.368(5) . ?
C20 C21 1.375(5) . ?
C21 C22 1.368(5) . ?
C22 C23 1.355(5) . ?
C22 C25 1.515(5) . ?
C23 C24 1.389(5) . ?
C25 N3 1.459(5) . ?
C26 N4 1.313(5) . ?
C26 N3 1.329(4) . ?
C27 C28 1.349(6) . ?
C27 N4 1.367(5) . ?
C28 N3 1.355(5) . ?
O4 Co1 2.022(2) 2_574 ?
O5 N5 1.211(4) . ?
O6 N5 1.225(4) . ?
O7 N6 1.186(4) . ?
O8 N6 1.188(5) . ?
N4 Co1 2.013(3) 6_556 ?

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 N4 129.22(12) . 6_656 ?
O1 Co1 O4 106.55(11) . 2_575 ?
N4 Co1 O4 110.03(11) 6_656 2_575 ?
O1 Co1 N1 103.35(12) . . ?
N4 Co1 N1 105.82(13) 6_656 . ?
O4 Co1 N1 96.93(12) 2_575 . ?
O2 C1 O1 123.6(4) . . ?
O2 C1 C2 120.1(4) . . ?
O1 C1 C2 116.2(4) . . ?
C7 C2 C3 118.8(4) . . ?
C7 C2 C1 120.6(4) . . ?
C3 C2 C1 120.6(4) . . ?
C4 C3 C2 120.7(4) . . ?
C3 C4 C5 121.8(4) . . ?
C4 C5 C6 116.0(3) . . ?
C4 C5 C8 118.8(4) . . ?
C6 C5 C8 125.1(3) . . ?
C7 C6 C5 122.5(3) . . ?
C7 C6 N5 116.7(3) . . ?
C5 C6 N5 120.8(3) . . ?
C2 C7 C6 120.1(4) . . ?
C13 C8 C9 116.2(3) . . ?
C13 C8 C5 125.0(3) . . ?
C9 C8 C5 118.7(3) . . ?
C10 C9 C8 121.3(4) . . ?
C9 C10 C11 121.5(4) . . ?
C12 C11 C10 118.5(4) . . ?
C12 C11 C14 120.6(4) . . ?
C10 C11 C14 120.9(4) . . ?
C11 C12 C13 120.0(4) . . ?
C12 C13 C8 122.4(3) . . ?
C12 C13 N6 116.6(4) . . ?
C8 C13 N6 120.9(4) . . ?
O3 C14 O4 122.8(4) . . ?
O3 C14 C11 119.6(4) . . ?
O4 C14 C11 117.6(4) . . ?
N1 C15 N2 111.9(4) . . ?
C17 C16 N2 106.7(4) . . ?
C16 C17 N1 109.9(4) . . ?
N2 C18 C19 115.0(3) . . ?
C20 C19 C24 117.7(4) . . ?
C20 C19 C18 118.4(4) . . ?
C24 C19 C18 123.8(4) . . ?
C19 C20 C21 121.7(4) . . ?
C22 C21 C20 120.5(4) . . ?
C23 C22 C21 118.4(4) . . ?
C23 C22 C25 122.8(4) . . ?
C21 C22 C25 118.8(4) . . ?
C22 C23 C24 121.1(4) . . ?
C19 C24 C23 120.6(4) . . ?
N3 C25 C22 113.5(3) . . ?
N4 C26 N3 112.3(4) . . ?
C28 C27 N4 109.2(4) . . ?
C27 C28 N3 107.0(4) . . ?
C1 O1 Co1 106.0(2) . . ?
C14 O4 Co1 99.4(2) . 2_574 ?
C15 N1 C17 104.7(3) . . ?
C15 N1 Co1 129.0(3) . . ?
C17 N1 Co1 126.1(3) . . ?
C15 N2 C16 106.7(4) . . ?
C15 N2 C18 126.3(4) . . ?
C16 N2 C18 126.8(4) . . ?
C26 N3 C28 106.5(4) . . ?
C26 N3 C25 125.6(3) . . ?
C28 N3 C25 127.8(4) . . ?
C26 N4 C27 105.0(3) . . ?
C26 N4 Co1 124.2(3) . 6_556 ?
C27 N4 Co1 130.6(3) . 6_556 ?
O5 N5 O6 123.3(4) . . ?
O5 N5 C6 118.5(4) . . ?
O6 N5 C6 118.2(4) . . ?
O7 N6 O8 121.0(4) . . ?
O7 N6 C13 120.7(4) . . ?
O8 N6 C13 118.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1508701'
_audit_update_record             
;
2016-10-07 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 Co N6 O9'
_chemical_formula_weight         617.39

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   14.129(3)
_cell_length_b                   11.967(2)
_cell_length_c                   17.318(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.944(2)
_cell_angle_gamma                90.00
_cell_volume                     2785.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3945
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.79

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1260
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8875
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16690
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         27.56
_reflns_number_total             6350
_reflns_number_gt                4377
_reflns_threshold_expression     >2sigma(I)

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

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

_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)+(0.1382P)²+2.0439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0031(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6350
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.2321
_refine_ls_wR_factor_gt          0.2091
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.2500 0.59480(5) 0.2500 0.0330(2) Uani 1 2 d S . .
Co2 Co 0.7500 -0.08646(6) -0.2500 0.0344(2) Uani 1 2 d S . .
C1 C 0.3286(4) 0.4940(4) 0.1572(3) 0.0543(11) Uani 1 1 d . . .
C2 C 0.3689(3) 0.4236(4) 0.1019(3) 0.0475(10) Uani 1 1 d . . .
C3 C 0.3541(4) 0.4564(4) 0.0223(3) 0.0576(12) Uani 1 1 d . . .
H3A H 0.3228 0.5240 0.0037 0.069 Uiso 1 1 calc R . .
C4 C 0.3863(4) 0.3880(5) -0.0296(3) 0.0615(13) Uani 1 1 d . . .
C5 C 0.4325(3) 0.2865(4) -0.0043(3) 0.0501(10) Uani 1 1 d . . .
C6 C 0.4487(4) 0.2583(4) 0.0756(3) 0.0581(12) Uani 1 1 d . . .
H6A H 0.4808 0.1913 0.0949 0.070 Uiso 1 1 calc R . .
C7 C 0.4186(4) 0.3268(4) 0.1287(3) 0.0567(12) Uani 1 1 d . . .
H7A H 0.4326 0.3062 0.1828 0.068 Uiso 1 1 calc R . .
C8 C 0.4699(3) 0.2084(4) -0.0559(3) 0.0509(10) Uani 1 1 d . . .
C9 C 0.5712(4) 0.2054(4) -0.0444(3) 0.0624(13) Uani 1 1 d . . .
H9A H 0.6136 0.2517 -0.0058 0.075 Uiso 1 1 calc R . .
C10 C 0.6103(4) 0.1337(4) -0.0903(3) 0.0596(12) Uani 1 1 d . . .
H10A H 0.6783 0.1345 -0.0828 0.071 Uiso 1 1 calc R . .
C11 C 0.5509(3) 0.0621(4) -0.1460(3) 0.0475(10) Uani 1 1 d . . .
C12 C 0.4505(4) 0.0588(4) -0.1545(3) 0.0560(11) Uani 1 1 d . . .
H12A H 0.4092 0.0081 -0.1900 0.067 Uiso 1 1 calc R . .
C13 C 0.4126(3) 0.1303(5) -0.1105(3) 0.0571(12) Uani 1 1 d . . .
C14 C 0.5925(4) -0.0119(4) -0.1987(3) 0.0509(11) Uani 1 1 d . . .
C15 C 0.0472(3) 0.7210(4) 0.2184(2) 0.0451(9) Uani 1 1 d . . .
H15A H 0.0268 0.6821 0.2570 0.054 Uiso 1 1 calc R . .
C16 C -0.0042(3) 0.8036(4) 0.1711(2) 0.0440(9) Uani 1 1 d . . .
H16A H -0.0653 0.8324 0.1711 0.053 Uiso 1 1 calc R . .
C17 C 0.1341(3) 0.7734(4) 0.1429(3) 0.0448(9) Uani 1 1 d . . .
H17A H 0.1844 0.7788 0.1188 0.054 Uiso 1 1 calc R . .
C18 C 0.0266(3) 0.9205(3) 0.0596(2) 0.0405(9) Uani 1 1 d . . .
C19 C -0.0271(3) 1.0134(4) 0.0702(3) 0.0478(10) Uani 1 1 d . . .
H19A H -0.0450 1.0220 0.1173 0.057 Uiso 1 1 calc R . .
C20 C 0.0537(3) 0.9063(3) -0.0085(3) 0.0481(10) Uani 1 1 d . . .
H20A H 0.0898 0.8435 -0.0142 0.058 Uiso 1 1 calc R . .
C21 C 0.8567(3) -0.2764(3) -0.1426(2) 0.0444(9) Uani 1 1 d . . .
H21A H 0.8762 -0.3102 -0.1836 0.053 Uiso 1 1 calc R . .
C22 C 0.8363(3) -0.2442(4) -0.0248(2) 0.0471(10) Uani 1 1 d . . .
H22A H 0.8384 -0.2501 0.0293 0.056 Uiso 1 1 calc R . .
C23 C 0.7912(3) -0.1643(4) -0.0770(3) 0.0452(9) Uani 1 1 d . . .
H23A H 0.7564 -0.1043 -0.0649 0.054 Uiso 1 1 calc R . .
C24 C 0.9406(3) -0.4098(3) -0.0333(2) 0.0422(9) Uani 1 1 d . . .
C25 C 0.9351(4) -0.4577(5) 0.0375(3) 0.0740(17) Uani 1 1 d . . .
H25A H 0.8910 -0.4294 0.0630 0.089 Uiso 1 1 calc R . .
C26 C 1.0050(4) -0.4524(5) -0.0706(3) 0.0734(16) Uani 1 1 d . . .
H26A H 1.0086 -0.4205 -0.1186 0.088 Uiso 1 1 calc R . .
N1 N 0.1347(2) 0.7029(3) 0.2012(2) 0.0419(7) Uani 1 1 d . . .
N2 N 0.0516(2) 0.8368(3) 0.1225(2) 0.0414(7) Uani 1 1 d . . .
N3 N 0.8039(2) -0.1842(3) -0.1517(2) 0.0412(7) Uani 1 1 d . . .
N4 N 0.8789(2) -0.3158(3) -0.0663(2) 0.0414(7) Uani 1 1 d . . .
N5 N 0.3714(6) 0.4296(6) -0.1116(3) 0.114(2) Uani 1 1 d . . .
N6 N 0.3053(4) 0.1284(7) -0.1242(4) 0.106(2) Uani 1 1 d . . .
O1 O 0.3447(4) 0.4644(3) 0.2280(2) 0.0868(14) Uani 1 1 d . . .
O2 O 0.2780(3) 0.5764(4) 0.1312(2) 0.0813(13) Uani 1 1 d . . .
O3 O 0.6769(3) 0.0177(3) -0.2024(2) 0.0596(9) Uani 1 1 d . . .
O4 O 0.5444(3) -0.0923(3) -0.2340(2) 0.0701(10) Uani 1 1 d . . .
O5 O 0.3288(11) 0.5145(10) -0.1306(5) 0.305(8) Uani 1 1 d . . .
O6 O 0.4085(6) 0.3892(5) -0.1547(3) 0.146(3) Uani 1 1 d . . .
O7 O 0.2623(4) 0.1946(9) -0.1104(5) 0.227(5) Uani 1 1 d . . .
O8 O 0.2625(6) 0.0495(11) -0.1480(10) 0.367(11) Uani 1 1 d . . .
O9 O 0.4046(8) -0.2443(9) -0.3268(6) 0.108(3) Uani 0.50 1 d P . .
O10 O 0.2922(7) -0.2986(9) -0.4829(8) 0.119(4) Uani 0.50 1 d P . .


_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 N1 2.048(3) 2 ?
Co1 N1 2.048(3) . ?
Co1 O1 2.164(4) 2 ?
Co1 O1 2.164(4) . ?
Co1 O2 2.222(4) . ?
Co1 O2 2.222(4) 2 ?
Co2 O3 1.956(3) 2_654 ?
Co2 O3 1.956(3) . ?
Co2 N3 2.012(3) 2_654 ?
Co2 N3 2.012(3) . ?
C1 O2 1.219(6) . ?
C1 O1 1.228(6) . ?
C1 C2 1.513(6) . ?
C2 C7 1.361(6) . ?
C2 C3 1.385(6) . ?
C3 C4 1.392(6) . ?
C4 C5 1.385(7) . ?
C4 N5 1.458(7) . ?
C5 C6 1.374(6) . ?
C5 C8 1.496(5) . ?
C6 C7 1.392(6) . ?
C8 C9 1.384(6) . ?
C8 C13 1.398(7) . ?
C9 C10 1.394(6) . ?
C10 C11 1.367(7) . ?
C11 C12 1.380(6) . ?
C11 C14 1.514(6) . ?
C12 C13 1.360(6) . ?
C13 N6 1.462(6) . ?
C14 O4 1.228(6) . ?
C14 O3 1.264(5) . ?
C15 C16 1.346(6) . ?
C15 N1 1.375(5) . ?
C16 N2 1.376(5) . ?
C17 N1 1.314(5) . ?
C17 N2 1.344(5) . ?
C18 C20 1.358(6) . ?
C18 C19 1.391(6) . ?
C18 N2 1.443(5) . ?
C19 C20 1.399(6) 3_575 ?
C20 C19 1.399(6) 3_575 ?
C21 N3 1.314(5) . ?
C21 N4 1.344(5) . ?
C22 C23 1.335(6) . ?
C22 N4 1.372(5) . ?
C23 N3 1.380(5) . ?
C24 C26 1.367(6) . ?
C24 C25 1.377(6) . ?
C24 N4 1.430(5) . ?
C25 C26 1.380(7) 3_745 ?
C26 C25 1.380(7) 3_745 ?
N5 O6 1.142(6) . ?
N5 O5 1.176(8) . ?
N6 O7 1.069(8) . ?
N6 O8 1.128(10) . ?

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
N1 Co1 N1 101.63(19) 2 . ?
N1 Co1 O1 147.06(15) 2 2 ?
N1 Co1 O1 94.12(16) . 2 ?
N1 Co1 O1 94.12(16) 2 . ?
N1 Co1 O1 147.06(15) . . ?
O1 Co1 O1 87.7(2) 2 . ?
N1 Co1 O2 95.67(15) 2 . ?
N1 Co1 O2 91.53(13) . . ?
O1 Co1 O2 112.79(16) 2 . ?
O1 Co1 O2 57.96(14) . . ?
N1 Co1 O2 91.53(13) 2 2 ?
N1 Co1 O2 95.67(15) . 2 ?
O1 Co1 O2 57.96(14) 2 2 ?
O1 Co1 O2 112.79(16) . 2 ?
O2 Co1 O2 168.6(2) . 2 ?
O3 Co2 O3 100.9(2) 2_654 . ?
O3 Co2 N3 97.18(14) 2_654 2_654 ?
O3 Co2 N3 128.01(15) . 2_654 ?
O3 Co2 N3 128.01(15) 2_654 . ?
O3 Co2 N3 97.18(14) . . ?
N3 Co2 N3 108.90(19) 2_654 . ?
O2 C1 O1 120.6(4) . . ?
O2 C1 C2 120.5(5) . . ?
O1 C1 C2 118.8(5) . . ?
C7 C2 C3 119.0(4) . . ?
C7 C2 C1 120.9(4) . . ?
C3 C2 C1 120.1(4) . . ?
C2 C3 C4 119.8(4) . . ?
C5 C4 C3 121.9(4) . . ?
C5 C4 N5 121.3(4) . . ?
C3 C4 N5 116.8(5) . . ?
C6 C5 C4 116.7(4) . . ?
C6 C5 C8 117.9(4) . . ?
C4 C5 C8 125.3(4) . . ?
C5 C6 C7 122.0(4) . . ?
C2 C7 C6 120.5(4) . . ?
C9 C8 C13 115.9(4) . . ?
C9 C8 C5 118.1(4) . . ?
C13 C8 C5 125.8(4) . . ?
C8 C9 C10 120.5(5) . . ?
C11 C10 C9 121.6(4) . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 C14 121.6(4) . . ?
C12 C11 C14 119.7(4) . . ?
C13 C12 C11 119.4(5) . . ?
C12 C13 C8 123.7(4) . . ?
C12 C13 N6 117.8(5) . . ?
C8 C13 N6 118.4(4) . . ?
O4 C14 O3 125.5(4) . . ?
O4 C14 C11 120.0(4) . . ?
O3 C14 C11 114.5(4) . . ?
C16 C15 N1 109.6(3) . . ?
C15 C16 N2 106.3(3) . . ?
N1 C17 N2 111.3(3) . . ?
C20 C18 C19 121.8(4) . . ?
C20 C18 N2 120.1(4) . . ?
C19 C18 N2 118.1(4) . . ?
C18 C19 C20 118.5(4) . 3_575 ?
C18 C20 C19 119.7(4) . 3_575 ?
N3 C21 N4 111.4(4) . . ?
C23 C22 N4 106.7(3) . . ?
C22 C23 N3 109.8(4) . . ?
C26 C24 C25 119.6(4) . . ?
C26 C24 N4 121.1(4) . . ?
C25 C24 N4 119.3(4) . . ?
C24 C25 C26 119.9(5) . 3_745 ?
C24 C26 C25 120.5(4) . 3_745 ?
C17 N1 C15 105.8(3) . . ?
C17 N1 Co1 122.6(3) . . ?
C15 N1 Co1 131.6(3) . . ?
C17 N2 C16 106.9(3) . . ?
C17 N2 C18 125.5(3) . . ?
C16 N2 C18 127.6(3) . . ?
C21 N3 C23 105.4(3) . . ?
C21 N3 Co2 130.0(3) . . ?
C23 N3 Co2 124.6(3) . . ?
C21 N4 C22 106.8(3) . . ?
C21 N4 C24 126.7(3) . . ?
C22 N4 C24 126.4(3) . . ?
O6 N5 O5 118.8(7) . . ?
O6 N5 C4 122.3(6) . . ?
O5 N5 C4 118.4(5) . . ?
O7 N6 O8 115.1(7) . . ?
O7 N6 C13 125.7(7) . . ?
O8 N6 C13 119.0(7) . . ?
C1 O1 Co1 91.9(3) . . ?
C1 O2 Co1 89.4(3) . . ?
C14 O3 Co2 118.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1508700'
_audit_update_record             
;
2016-10-07 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H14 Co N4 O8'
_chemical_formula_weight         545.32

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   C2/c

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'
'-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                   13.6157(13)
_cell_length_b                   19.5109(19)
_cell_length_c                   8.7982(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5770(10)
_cell_angle_gamma                90.00
_cell_volume                     2321.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3216
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1108
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8897
_exptl_absorpt_correction_T_max  0.9244
_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            5095
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         25.99
_reflns_number_total             2251
_reflns_number_gt                2045
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0442P)²+2.5460P] 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         2251
_refine_ls_number_parameters     186
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.114
_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
C1 C 0.63403(13) 0.54561(10) 1.0680(2) 0.0212(4) Uani 1 1 d . . .
C2 C 0.74230(14) 0.55555(10) 1.1261(2) 0.0257(4) Uani 1 1 d . . .
C3 C 0.78664(16) 0.51582(15) 1.2445(3) 0.0467(7) Uani 1 1 d . . .
H3A H 0.7491 0.4847 1.2933 0.056 Uiso 1 1 calc R . .
C4 C 0.88703(17) 0.52227(16) 1.2908(3) 0.0544(8) Uani 1 1 d . . .
H4A H 0.9159 0.4943 1.3691 0.065 Uiso 1 1 calc R . .
C5 C 0.94550(14) 0.56884(13) 1.2245(3) 0.0359(5) Uani 1 1 d . . .
C6 C 0.89841(14) 0.60911(12) 1.1081(2) 0.0317(5) Uani 1 1 d . . .
C7 C 0.79874(14) 0.60249(11) 1.0577(2) 0.0283(4) Uani 1 1 d . . .
H7A H 0.7700 0.6297 0.9779 0.034 Uiso 1 1 calc R . .
C8 C 0.62941(17) 0.68278(12) 0.7326(2) 0.0350(5) Uani 1 1 d . . .
H8A H 0.6160 0.6865 0.8335 0.042 Uiso 1 1 calc R . .
C9 C 0.69408(17) 0.72885(12) 0.6807(3) 0.0367(5) Uani 1 1 d . . .
H9A H 0.7235 0.7623 0.7461 0.044 Uiso 1 1 calc R . .
C10 C 0.71552(15) 0.72554(11) 0.5305(2) 0.0315(5) Uani 1 1 d . . .
C11 C 0.6678(2) 0.67435(14) 0.4417(3) 0.0497(7) Uani 1 1 d . . .
H11A H 0.6788 0.6700 0.3398 0.060 Uiso 1 1 calc R . .
C12 C 0.60417(18) 0.62968(13) 0.5022(3) 0.0416(6) Uani 1 1 d . . .
H12A H 0.5736 0.5958 0.4393 0.050 Uiso 1 1 calc R . .
N1 N 0.58470(12) 0.63300(9) 0.64681(19) 0.0274(4) Uani 1 1 d . . .
N2 N 0.95361(15) 0.66076(14) 1.0306(3) 0.0565(7) Uani 1 1 d . . .
O1 O 0.61000(10) 0.56367(8) 0.93285(16) 0.0289(3) Uani 1 1 d U . .
O2 O 0.57965(10) 0.52163(8) 1.15853(16) 0.0314(3) Uani 1 1 d U . .
O3' O 1.0399(3) 0.6427(3) 1.0023(7) 0.0736(15) Uani 0.50 1 d PU . .
O4' O 0.9244(9) 0.6750(7) 0.9048(16) 0.103(3) Uani 0.25 1 d PU . .
O3 O 1.0296(5) 0.6781(4) 1.0799(9) 0.111(2) Uani 0.50 1 d PU . .
O4 O 0.9082(2) 0.71236(16) 0.9783(4) 0.0702(9) Uani 0.75 1 d PU . .
Co1 Co 0.5000 0.556550(18) 0.7500 0.01925(13) Uani 1 2 d S . .


_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
C1 O2 1.239(2) . ?
C1 O1 1.248(2) . ?
C1 C2 1.516(2) . ?
C2 C7 1.377(3) . ?
C2 C3 1.381(3) . ?
C3 C4 1.387(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.388(3) . ?
C5 C5 1.501(4) 2_757 ?
C6 C7 1.385(3) . ?
C6 N2 1.471(3) . ?
C7 H7A 0.9300 . ?
C8 N1 1.334(3) . ?
C8 C9 1.373(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.386(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.384(3) . ?
C10 C10 1.482(4) 7_666 ?
C11 C12 1.378(3) . ?
C11 H11A 0.9300 . ?
C12 N1 1.330(3) . ?
C12 H12A 0.9300 . ?
N1 Co1 2.1492(16) . ?
N2 O3 1.127(6) . ?
N2 O4' 1.166(13) . ?
N2 O4 1.242(4) . ?
N2 O3' 1.278(5) . ?
O1 Co1 2.0733(13) . ?
O2 Co1 2.0857(14) 5_667 ?
O3' O3 0.993(9) . ?
O3' O4' 1.816(13) . ?
O4' O4 1.014(16) . ?
Co1 O1 2.0733(13) 2_656 ?
Co1 O2 2.0857(14) 6_565 ?
Co1 O2 2.0857(14) 5_667 ?
Co1 N1 2.1492(16) 2_656 ?

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 C1 O1 127.47(17) . . ?
O2 C1 C2 117.46(17) . . ?
O1 C1 C2 115.06(16) . . ?
C7 C2 C3 119.03(19) . . ?
C7 C2 C1 120.50(18) . . ?
C3 C2 C1 120.43(19) . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 122.2(2) . . ?
C5 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
C4 C5 C6 116.38(19) . . ?
C4 C5 C5 118.2(2) . 2_757 ?
C6 C5 C5 125.3(2) . 2_757 ?
C7 C6 C5 122.4(2) . . ?
C7 C6 N2 116.7(2) . . ?
C5 C6 N2 120.84(19) . . ?
C2 C7 C6 119.85(19) . . ?
C2 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
N1 C8 C9 123.9(2) . . ?
N1 C8 H8A 118.1 . . ?
C9 C8 H8A 118.1 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 115.80(19) . . ?
C11 C10 C10 122.4(2) . 7_666 ?
C9 C10 C10 121.8(2) . 7_666 ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
N1 C12 C11 122.8(2) . . ?
N1 C12 H12A 118.6 . . ?
C11 C12 H12A 118.6 . . ?
C12 N1 C8 116.65(18) . . ?
C12 N1 Co1 123.06(15) . . ?
C8 N1 Co1 119.92(14) . . ?
O3 N2 O4' 119.4(7) . . ?
O3 N2 O4 107.1(4) . . ?
O4' N2 O4 49.7(8) . . ?
O3 N2 O3' 48.3(4) . . ?
O4' N2 O3' 95.9(8) . . ?
O4 N2 O3' 125.5(3) . . ?
O3 N2 C6 121.5(4) . . ?
O4' N2 C6 117.9(6) . . ?
O4 N2 C6 117.9(2) . . ?
O3' N2 C6 115.5(3) . . ?
C1 O1 Co1 143.90(13) . . ?
C1 O2 Co1 154.06(14) . 5_667 ?
O3 O3' N2 57.9(5) . . ?
O3 O3' O4' 84.3(8) . . ?
N2 O3' O4' 39.7(5) . . ?
O4 O4' N2 69.0(9) . . ?
O4 O4' O3' 100.8(10) . . ?
N2 O4' O3' 44.4(5) . . ?
O3' O3 N2 73.8(6) . . ?
O4' O4 N2 61.3(8) . . ?
O1 Co1 O1 172.31(8) 2_656 . ?
O1 Co1 O2 96.37(5) 2_656 6_565 ?
O1 Co1 O2 89.26(6) . 6_565 ?
O1 Co1 O2 89.26(6) 2_656 5_667 ?
O1 Co1 O2 96.37(5) . 5_667 ?
O2 Co1 O2 86.01(8) 6_565 5_667 ?
O1 Co1 N1 84.63(6) 2_656 2_656 ?
O1 Co1 N1 90.03(6) . 2_656 ?
O2 Co1 N1 176.79(6) 6_565 2_656 ?
O2 Co1 N1 90.96(6) 5_667 2_656 ?
O1 Co1 N1 90.03(6) 2_656 . ?
O1 Co1 N1 84.63(6) . . ?
O2 Co1 N1 90.96(6) 6_565 . ?
O2 Co1 N1 176.79(6) 5_667 . ?
N1 Co1 N1 92.10(9) 2_656 . ?

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 C7 -156.61(19) . . . . ?
O1 C1 C2 C7 22.6(3) . . . . ?
O2 C1 C2 C3 25.8(3) . . . . ?
O1 C1 C2 C3 -154.9(2) . . . . ?
C7 C2 C3 C4 -1.5(4) . . . . ?
C1 C2 C3 C4 176.1(2) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C3 C4 C5 C5 -176.1(3) . . . 2_757 ?
C4 C5 C6 C7 -1.3(4) . . . . ?
C5 C5 C6 C7 174.3(2) 2_757 . . . ?
C4 C5 C6 N2 179.5(3) . . . . ?
C5 C5 C6 N2 -4.8(4) 2_757 . . . ?
C3 C2 C7 C6 0.1(3) . . . . ?
C1 C2 C7 C6 -177.48(19) . . . . ?
C5 C6 C7 C2 1.4(3) . . . . ?
N2 C6 C7 C2 -179.4(2) . . . . ?
N1 C8 C9 C10 0.6(4) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C8 C9 C10 C10 179.7(3) . . . 7_666 ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C10 C10 C11 C12 179.9(3) 7_666 . . . ?
C10 C11 C12 N1 0.2(5) . . . . ?
C11 C12 N1 C8 0.6(4) . . . . ?
C11 C12 N1 Co1 -172.3(2) . . . . ?
C9 C8 N1 C12 -1.0(4) . . . . ?
C9 C8 N1 Co1 172.10(19) . . . . ?
C7 C6 N2 O3 166.0(6) . . . . ?
C5 C6 N2 O3 -14.8(7) . . . . ?
C7 C6 N2 O4' -26.5(10) . . . . ?
C5 C6 N2 O4' 152.7(10) . . . . ?
C7 C6 N2 O4 30.3(4) . . . . ?
C5 C6 N2 O4 -150.5(3) . . . . ?
C7 C6 N2 O3' -138.9(4) . . . . ?
C5 C6 N2 O3' 40.3(5) . . . . ?
O2 C1 O1 Co1 -15.8(4) . . . . ?
C2 C1 O1 Co1 165.06(16) . . . . ?
O1 C1 O2 Co1 79.4(4) . . . 5_667 ?
C2 C1 O2 Co1 -101.5(3) . . . 5_667 ?
O4' N2 O3' O3 124.7(9) . . . . ?
O4 N2 O3' O3 81.2(7) . . . . ?
C6 N2 O3' O3 -110.5(6) . . . . ?
O3 N2 O3' O4' -124.7(9) . . . . ?
O4 N2 O3' O4' -43.5(7) . . . . ?
C6 N2 O3' O4' 124.7(8) . . . . ?
O3 N2 O4' O4 -88.0(10) . . . . ?
O3' N2 O4' O4 -132.7(6) . . . . ?
C6 N2 O4' O4 104.3(7) . . . . ?
O3 N2 O4' O3' 44.7(7) . . . . ?
O4 N2 O4' O3' 132.7(6) . . . . ?
C6 N2 O4' O3' -123.0(7) . . . . ?
O3 O3' O4' O4 -0.1(9) . . . . ?
N2 O3' O4' O4 44.3(7) . . . . ?
O3 O3' O4' N2 -44.4(7) . . . . ?
O4' O3' O3 N2 31.8(4) . . . . ?
O4' N2 O3 O3' -69.8(12) . . . . ?
O4 N2 O3 O3' -122.7(6) . . . . ?
C6 N2 O3 O3' 97.5(7) . . . . ?
O3' O4' O4 N2 -31.6(4) . . . . ?
O3 N2 O4 O4' 114.4(9) . . . . ?
O3' N2 O4 O4' 63.9(9) . . . . ?
C6 N2 O4 O4' -104.1(8) . . . . ?
C1 O1 Co1 O1 124.9(2) . . . 2_656 ?
C1 O1 Co1 O2 -97.8(2) . . . 6_565 ?
C1 O1 Co1 O2 -11.9(2) . . . 5_667 ?
C1 O1 Co1 N1 79.0(2) . . . 2_656 ?
C1 O1 Co1 N1 171.1(2) . . . . ?
C12 N1 Co1 O1 -50.46(19) . . . 2_656 ?
C8 N1 Co1 O1 136.85(17) . . . 2_656 ?
C12 N1 Co1 O1 135.08(19) . . . . ?
C8 N1 Co1 O1 -37.61(17) . . . . ?
C12 N1 Co1 O2 45.91(19) . . . 6_565 ?
C8 N1 Co1 O2 -126.78(17) . . . 6_565 ?
C12 N1 Co1 O2 26.8(11) . . . 5_667 ?
C8 N1 Co1 O2 -145.9(10) . . . 5_667 ?
C12 N1 Co1 N1 -135.1(2) . . . 2_656 ?
C8 N1 Co1 N1 52.23(15) . . . 2_656 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccqc9ly
_database_code_depnum_ccdc_archive 'CCDC 666270'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b717233h 2008
_audit_update_record             
;
2007-11-05 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H20 Cd N4 O11'
_chemical_formula_weight         484.70

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Im-3m

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

_cell_length_a                   30.1740(10)
_cell_length_b                   30.1740(10)
_cell_length_c                   30.1740(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     27472.5(16)
_cell_formula_units_Z            48
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    80655
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      24.108

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11712
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8641
_exptl_absorpt_correction_T_max  0.9063
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '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_decay_%        ?
_diffrn_reflns_number            7232
_diffrn_reflns_av_R_equivalents  0.1381
_diffrn_reflns_av_sigmaI/netI    0.1124
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         24.03
_reflns_number_total             2095
_reflns_number_gt                952
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0817P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2095
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_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
Cd1 Cd 0.10487(2) 0.2500 0.39513(2) 0.0599(4) Uani 1 2 d S . .
C1 C 0.0000 0.2290(4) 0.3825(4) 0.062(3) Uani 1 2 d S . .
C2 C 0.0000 0.2755(4) 0.4031(3) 0.055(3) Uani 1 2 d S . .
C3 C 0.0394(3) 0.3343(3) 0.4288(3) 0.068(2) Uani 1 1 d . . .
H3A H 0.0663 0.3481 0.4350 0.081 Uiso 1 1 calc R . .
C4 C 0.0000 0.3561(4) 0.4384(4) 0.068(3) Uani 1 2 d S . .
H4A H 0.0000 0.3844 0.4508 0.082 Uiso 1 2 calc SR . .
C5 C 0.1636(3) 0.1636(3) 0.3760(3) 0.057(3) Uani 1 2 d S . .
C6 C 0.1975(3) 0.1975(3) 0.3939(4) 0.057(3) Uani 1 2 d S . .
C7 C 0.2118(3) 0.2680(3) 0.4148(3) 0.086(3) Uani 1 1 d . . .
H7A H 0.2028 0.2971 0.4198 0.103 Uiso 1 1 calc R . .
C8 C 0.2553(3) 0.2553(3) 0.4220(5) 0.094(4) Uani 1 2 d S . .
H8A H 0.2761 0.2761 0.4316 0.113 Uiso 1 2 calc SR . .
N1 N 0.0393(2) 0.2934(2) 0.4106(2) 0.0595(18) Uani 1 1 d . . .
N2 N 0.1832(2) 0.2381(2) 0.4009(2) 0.0704(19) Uani 1 1 d . . .
O1 O 0.03698(16) 0.21146(16) 0.37510(17) 0.0658(15) Uani 1 1 d . . .
O2 O 0.12535(17) 0.17734(15) 0.36993(17) 0.0612(15) Uani 1 1 d . . .
O3 O 0.2500 0.2500 0.2500 0.18(3) Uiso 0.50 12 d SP . .
O4 O 0.2073(13) 0.2073(13) 0.2777(17) 0.23(2) Uiso 0.29 2 d SP . .
O5 O 0.0000 0.0000 0.304(2) 0.22(2) Uiso 0.50 8 d SP . .
O6 O 0.0000 0.0000 0.254(2) 0.23(3) Uiso 0.50 8 d SP . .
O7 O -0.0539(5) 0.0539(5) 0.4302(7) 0.127(7) Uiso 0.50 2 d SP . .
O8 O -0.0202(5) 0.0738(5) 0.4314(6) 0.136(6) Uiso 0.50 1 d P . .
O9 O 0.0000 0.090(3) 0.403(4) 0.32(5) Uiso 0.25 2 d SP . .
O10 O 0.0452(7) 0.1203(6) 0.3507(7) 0.174(7) Uiso 0.50 1 d P . .
O11 O 0.0879(10) 0.0879(10) 0.3611(16) 0.277(17) Uiso 0.50 2 d SP . .
O12 O 0.0000 0.1266(11) 0.3503(12) 0.191(12) Uiso 0.50 2 d SP . .
O13 O 0.0255(10) 0.1372(10) 0.3207(10) 0.129(11) Uiso 0.25 1 d P . .
O14 O 0.1138(8) 0.0778(9) 0.3263(9) 0.175(10) Uiso 0.38 1 d P . .
O15 O 0.157(2) 0.157(2) 0.246(3) 0.32(4) Uiso 0.25 2 d SP . .
O16 O 0.1126(15) 0.1126(15) 0.241(2) 0.17(2) Uiso 0.25 2 d SP . .
O17 O 0.113(4) 0.113(4) 0.210(8) 0.30(10) Uiso 0.13 2 d SP . .
O18 O 0.271(2) 0.3499(19) 0.5000 0.20(2) Uiso 0.25 2 d SP . .
O19 O 0.2663(14) 0.3647(15) 0.4508(14) 0.213(16) Uiso 0.25 1 d P . .


_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
Cd1 N2 2.398(7) 48 ?
Cd1 N2 2.398(7) . ?
Cd1 O2 2.401(5) . ?
Cd1 O2 2.401(5) 48 ?
Cd1 N1 2.418(6) . ?
Cd1 N1 2.418(6) 48 ?
Cd1 O1 2.432(5) . ?
Cd1 O1 2.432(5) 48 ?
C1 O1 1.255(7) 52 ?
C1 O1 1.255(7) . ?
C1 C2 1.535(16) . ?
C2 N1 1.324(7) . ?
C2 N1 1.324(7) 52 ?
C3 N1 1.350(9) . ?
C3 C4 1.389(9) . ?
C3 H3A 0.9300 . ?
C4 C3 1.389(9) 52 ?
C4 H4A 0.9300 . ?
C5 O2 1.239(6) 62 ?
C5 O2 1.239(6) . ?
C5 C6 1.547(16) . ?
C6 N2 1.314(7) . ?
C6 N2 1.314(7) 62 ?
C7 N2 1.318(10) . ?
C7 C8 1.387(10) . ?
C7 H7A 0.9300 . ?
C8 C7 1.387(10) 62 ?
C8 H8A 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
N2 Cd1 N2 99.5(3) 48 . ?
N2 Cd1 O2 81.0(2) 48 . ?
N2 Cd1 O2 68.4(2) . . ?
N2 Cd1 O2 68.4(2) 48 48 ?
N2 Cd1 O2 81.0(2) . 48 ?
O2 Cd1 O2 132.1(2) . 48 ?
N2 Cd1 N1 92.9(2) 48 . ?
N2 Cd1 N1 150.9(2) . . ?
O2 Cd1 N1 140.0(2) . . ?
O2 Cd1 N1 79.3(2) 48 . ?
N2 Cd1 N1 150.9(2) 48 48 ?
N2 Cd1 N1 92.9(2) . 48 ?
O2 Cd1 N1 79.3(2) . 48 ?
O2 Cd1 N1 140.0(2) 48 48 ?
N1 Cd1 N1 88.7(3) . 48 ?
N2 Cd1 O1 76.5(2) 48 . ?
N2 Cd1 O1 141.0(2) . . ?
O2 Cd1 O1 72.63(17) . . ?
O2 Cd1 O1 129.75(17) 48 . ?
N1 Cd1 O1 67.6(2) . . ?
N1 Cd1 O1 77.36(19) 48 . ?
N2 Cd1 O1 141.0(2) 48 48 ?
N2 Cd1 O1 76.5(2) . 48 ?
O2 Cd1 O1 129.75(17) . 48 ?
O2 Cd1 O1 72.63(17) 48 48 ?
N1 Cd1 O1 77.36(19) . 48 ?
N1 Cd1 O1 67.6(2) 48 48 ?
O1 Cd1 O1 130.3(2) . 48 ?
O1 C1 O1 125.6(12) 52 . ?
O1 C1 C2 117.2(6) 52 . ?
O1 C1 C2 117.2(6) . . ?
N1 C2 N1 127.3(10) . 52 ?
N1 C2 C1 116.3(5) . . ?
N1 C2 C1 116.3(5) 52 . ?
N1 C3 C4 121.1(8) . . ?
N1 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C3 117.7(11) 52 . ?
C3 C4 H4A 121.2 52 . ?
C3 C4 H4A 121.2 . . ?
O2 C5 O2 127.1(11) 62 . ?
O2 C5 C6 116.5(6) 62 . ?
O2 C5 C6 116.5(6) . . ?
N2 C6 N2 125.8(11) . 62 ?
N2 C6 C5 117.1(5) . . ?
N2 C6 C5 117.1(5) 62 . ?
N2 C7 C8 118.7(10) . . ?
N2 C7 H7A 120.6 . . ?
C8 C7 H7A 120.6 . . ?
C7 C8 C7 119.9(12) 62 . ?
C7 C8 H8A 120.0 62 . ?
C7 C8 H8A 120.0 . . ?
C2 N1 C3 116.4(8) . . ?
C2 N1 Cd1 118.5(5) . . ?
C3 N1 Cd1 124.9(6) . . ?
C6 N2 C7 118.4(8) . . ?
C6 N2 Cd1 116.9(6) . . ?
C7 N2 Cd1 124.4(6) . . ?
C1 O1 Cd1 120.2(6) . . ?
C5 O2 Cd1 120.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        24.03
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1508703'
_audit_update_record             
;
2016-10-07 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H18 Co N5 O8'
_chemical_formula_weight         623.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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/c

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

_cell_length_a                   13.3233(4)
_cell_length_b                   23.3778(8)
_cell_length_c                   8.8535(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.832(3)
_cell_angle_gamma                90.00
_cell_volume                     2751.43(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2403
_cell_measurement_theta_min      3.1800
_cell_measurement_theta_max      27.9570

_exptl_crystal_description       block
_exptl_crystal_colour            'rose red'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8866
_exptl_absorpt_correction_T_max  0.9472
_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         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10876
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4840
_reflns_number_gt                3387
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0598P)²+1.1154P] 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         4840
_refine_ls_number_parameters     444
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.052
_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 0.82529(4) 0.70673(2) 0.79624(6) 0.02040(19) Uani 1 1 d . . .
O4 O -0.1066(2) 0.77930(11) 0.7035(3) 0.0269(7) Uani 1 1 d . . .
O2 O 0.7067(2) 0.80085(12) 1.1286(3) 0.0308(7) Uani 1 1 d . . .
O3 O -0.0617(2) 0.79890(12) 0.4696(3) 0.0289(7) Uani 1 1 d . . .
O1 O 0.7412(2) 0.76691(13) 0.9033(3) 0.0328(7) Uani 1 1 d . . .
O7 O 0.3806(6) 0.8698(6) 0.5545(12) 0.109(4) Uani 0.676(14) 1 d PU A 1
O6 O 0.3150(9) 0.9262(4) 0.885(2) 0.083(5) Uani 0.46(2) 1 d PU B 1
O8 O 0.2849(6) 0.8428(6) 0.3877(9) 0.112(4) Uani 0.676(14) 1 d PU A 1
O5 O 0.4277(12) 0.9446(6) 1.014(3) 0.137(8) Uani 0.46(2) 1 d PU B 1
N2 N 0.9146(2) 0.65128(14) 0.6726(4) 0.0280(8) Uani 1 1 d . . .
N1 N 0.7424(2) 0.63802(14) 0.8958(4) 0.0282(8) Uani 1 1 d . . .
N3 N 0.9751(3) 0.59989(14) 0.4913(4) 0.0311(9) Uani 1 1 d . . .
C11 C 0.0637(3) 0.80182(17) 0.6682(5) 0.0256(10) Uani 1 1 d . . .
C1 C 0.6842(3) 0.78666(16) 0.9949(4) 0.0213(9) Uani 1 1 d . . .
C2 C 0.5761(3) 0.79666(18) 0.9378(4) 0.0267(10) Uani 1 1 d . . .
C14 C -0.0445(3) 0.79199(16) 0.6097(5) 0.0215(9) Uani 1 1 d . . .
C23 C 0.9088(3) 0.64011(18) 0.5273(5) 0.0338(11) Uani 1 1 d . . .
H23 H 0.8641 0.6580 0.4572 0.041 Uiso 1 1 calc R . .
C10 C 0.0954(3) 0.7886(2) 0.8153(5) 0.0439(13) Uani 1 1 d . . .
H10 H 0.0494 0.7747 0.8807 0.053 Uiso 1 1 calc R . .
C12 C 0.1329(3) 0.8244(2) 0.5775(5) 0.0400(12) Uani 1 1 d . A .
H12 H 0.1133 0.8344 0.4782 0.048 Uiso 1 1 calc R . .
C3 C 0.5214(3) 0.8414(2) 0.9906(5) 0.0381(12) Uani 1 1 d . B .
H3 H 0.5504 0.8657 1.0643 0.046 Uiso 1 1 calc R . .
C24 C 0.9826(4) 0.57314(18) 0.3476(5) 0.0354(11) Uani 1 1 d . . .
C19 C 0.7114(3) 0.59343(18) 0.8099(5) 0.0345(11) Uani 1 1 d . . .
H19 H 0.7378 0.5893 0.7158 0.041 Uiso 1 1 calc R . .
C8 C 0.2658(3) 0.8166(2) 0.7764(6) 0.0417(12) Uani 1 1 d . A .
C22 C 0.9875(4) 0.6152(2) 0.7329(5) 0.0443(13) Uani 1 1 d . . .
H22 H 1.0080 0.6129 0.8352 0.053 Uiso 1 1 calc R . .
C17 C 0.6012(3) 0.5589(2) 0.9896(6) 0.0376(11) Uani 1 1 d . . .
C15 C 0.7053(3) 0.64214(18) 1.0322(5) 0.0330(11) Uani 1 1 d . . .
H15 H 0.7271 0.6720 1.0957 0.040 Uiso 1 1 calc R . .
C9 C 0.1952(4) 0.7957(2) 0.8672(6) 0.0556(15) Uani 1 1 d . . .
H9 H 0.2147 0.7860 0.9668 0.067 Uiso 1 1 calc R . .
C18 C 0.6434(3) 0.5536(2) 0.8520(6) 0.0428(12) Uani 1 1 d . . .
H18 H 0.6256 0.5230 0.7883 0.051 Uiso 1 1 calc R . .
C21 C 1.0257(4) 0.5835(2) 0.6229(6) 0.0457(13) Uani 1 1 d . . .
H21 H 1.0762 0.5561 0.6346 0.055 Uiso 1 1 calc R . .
C5 C 0.3749(3) 0.8140(2) 0.8297(5) 0.0407(12) Uani 1 1 d . A .
C20 C 0.5245(4) 0.51894(19) 1.0415(6) 0.0460(13) Uani 1 1 d . . .
H20 H 0.5101 0.5212 1.1427 0.055 Uiso 1 1 calc R . .
C16 C 0.6358(3) 0.60378(19) 1.0825(5) 0.0375(11) Uani 1 1 d . . .
H16 H 0.6122 0.6080 1.1784 0.045 Uiso 1 1 calc R . .
C13 C 0.2310(3) 0.8326(2) 0.6315(6) 0.0477(14) Uani 1 1 d . . .
C7 C 0.5303(3) 0.7613(2) 0.8305(5) 0.0457(13) Uani 1 1 d . B .
H7 H 0.5667 0.7317 0.7902 0.055 Uiso 1 1 calc R . .
C4 C 0.4236(3) 0.8502(2) 0.9347(6) 0.0451(13) Uani 1 1 d . . .
C28 C 1.0802(4) 0.5261(2) 0.1700(6) 0.0562(16) Uani 1 1 d . . .
H28 H 1.1428 0.5134 0.1433 0.067 Uiso 1 1 calc R . .
C25 C 0.8995(4) 0.5652(3) 0.2521(5) 0.068(2) Uani 1 1 d . . .
H25 H 0.8377 0.5789 0.2791 0.081 Uiso 1 1 calc R . .
C29 C 1.0740(4) 0.5541(2) 0.3046(6) 0.0560(16) Uani 1 1 d . . .
H29 H 1.1318 0.5603 0.3672 0.067 Uiso 1 1 calc R . .
C6 C 0.4306(4) 0.7692(2) 0.7817(6) 0.0526(14) Uani 1 1 d . . .
H6 H 0.4002 0.7431 0.7138 0.063 Uiso 1 1 calc R B .
C27 C 0.9972(4) 0.5160(2) 0.0724(5) 0.0456(13) Uani 1 1 d . . .
N4 N 0.3777(14) 0.9085(8) 0.954(2) 0.060(4) Uani 0.46(2) 1 d PU B 1
C26 C 0.9055(5) 0.5372(3) 0.1158(5) 0.075(2) Uani 1 1 d . . .
H26 H 0.8477 0.5323 0.0521 0.090 Uiso 1 1 calc R . .
N5 N 0.3037(7) 0.8503(5) 0.5161(15) 0.063(3) Uani 0.676(14) 1 d PU A 1
O8A O 0.2594(12) 0.9000(10) 0.450(2) 0.108(8) Uani 0.324(14) 1 d PU A 2
O7A O 0.3559(18) 0.8999(9) 0.629(3) 0.117(8) Uani 0.324(14) 1 d PU A 2
N5A N 0.2937(18) 0.8754(10) 0.553(3) 0.058(5) Uani 0.324(14) 1 d PU A 2
N4A N 0.3679(13) 0.8965(7) 1.0149(19) 0.065(4) Uani 0.54(2) 1 d PU B 2
O5A O 0.4001(11) 0.9194(8) 1.1202(17) 0.123(6) Uani 0.54(2) 1 d PU B 2
O6A O 0.2858(9) 0.9057(8) 0.995(3) 0.139(7) Uani 0.54(2) 1 d PU B 2


_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 2.067(3) . ?
Co1 O3 2.081(3) 4_676 ?
Co1 O2 2.102(3) 4_575 ?
Co1 N2 2.114(3) . ?
Co1 O4 2.115(3) 1_655 ?
Co1 N1 2.169(3) . ?
O4 C14 1.246(4) . ?
O4 Co1 2.115(3) 1_455 ?
O2 C1 1.246(4) . ?
O2 Co1 2.102(3) 4_576 ?
O3 C14 1.257(4) . ?
O3 Co1 2.081(3) 4_475 ?
O1 C1 1.237(4) . ?
O7 N5 1.152(11) . ?
O6 N4 1.084(19) . ?
O8 N5 1.161(12) . ?
O5 N4 1.18(2) . ?
N2 C23 1.311(5) . ?
N2 C22 1.367(5) . ?
N1 C15 1.338(5) . ?
N1 C19 1.340(5) . ?
N3 C23 1.342(5) . ?
N3 C21 1.361(6) . ?
N3 C24 1.428(5) . ?
C11 C12 1.369(6) . ?
C11 C10 1.378(6) . ?
C11 C14 1.516(5) . ?
C1 C2 1.512(5) . ?
C2 C7 1.371(6) . ?
C2 C3 1.374(6) . ?
C23 H23 0.9300 . ?
C10 C9 1.387(6) . ?
C10 H10 0.9300 . ?
C12 C13 1.375(6) . ?
C12 H12 0.9300 . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
C24 C25 1.359(7) . ?
C24 C29 1.374(6) . ?
C19 C18 1.370(6) . ?
C19 H19 0.9300 . ?
C8 C9 1.368(7) . ?
C8 C13 1.386(6) . ?
C8 C5 1.499(6) . ?
C22 C21 1.350(6) . ?
C22 H22 0.9300 . ?
C17 C18 1.381(6) . ?
C17 C16 1.392(6) . ?
C17 C20 1.481(6) . ?
C15 C16 1.384(6) . ?
C15 H15 0.9300 . ?
C9 H9 0.9300 . ?
C18 H18 0.9300 . ?
C21 H21 0.9300 . ?
C5 C6 1.367(7) . ?
C5 C4 1.385(6) . ?
C20 C20 1.299(9) 3_667 ?
C20 H20 0.9300 . ?
C16 H16 0.9300 . ?
C13 N5A 1.50(2) . ?
C13 N5 1.512(12) . ?
C7 C6 1.382(6) . ?
C7 H7 0.9300 . ?
C4 N4 1.51(2) . ?
C4 N4A 1.515(18) . ?
C28 C29 1.367(6) . ?
C28 C27 1.377(7) . ?
C28 H28 0.9300 . ?
C25 C26 1.381(7) . ?
C25 H25 0.9300 . ?
C29 H29 0.9300 . ?
C6 H6 0.9300 . ?
C27 C26 1.396(7) . ?
C27 C27 1.490(9) 3_765 ?
C26 H26 0.9300 . ?
O8A N5A 1.15(2) . ?
O7A N5A 1.18(2) . ?
N4A O6A 1.118(17) . ?
N4A O5A 1.133(18) . ?

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 95.30(11) . 4_676 ?
O1 Co1 O2 88.65(11) . 4_575 ?
O3 Co1 O2 171.17(11) 4_676 4_575 ?
O1 Co1 N2 174.67(13) . . ?
O3 Co1 N2 86.48(12) 4_676 . ?
O2 Co1 N2 90.30(12) 4_575 . ?
O1 Co1 O4 83.80(11) . 1_655 ?
O3 Co1 O4 91.68(11) 4_676 1_655 ?
O2 Co1 O4 96.61(11) 4_575 1_655 ?
N2 Co1 O4 91.14(12) . 1_655 ?
O1 Co1 N1 90.66(13) . . ?
O3 Co1 N1 90.91(12) 4_676 . ?
O2 Co1 N1 81.12(12) 4_575 . ?
N2 Co1 N1 94.34(13) . . ?
O4 Co1 N1 174.08(12) 1_655 . ?
C14 O4 Co1 140.4(3) . 1_455 ?
C1 O2 Co1 140.3(3) . 4_576 ?
C14 O3 Co1 142.7(3) . 4_475 ?
C1 O1 Co1 158.4(3) . . ?
C23 N2 C22 104.7(4) . . ?
C23 N2 Co1 129.2(3) . . ?
C22 N2 Co1 125.9(3) . . ?
C15 N1 C19 116.7(4) . . ?
C15 N1 Co1 122.8(3) . . ?
C19 N1 Co1 119.4(3) . . ?
C23 N3 C21 106.9(4) . . ?
C23 N3 C24 127.2(4) . . ?
C21 N3 C24 125.4(4) . . ?
C12 C11 C10 117.7(4) . . ?
C12 C11 C14 121.4(4) . . ?
C10 C11 C14 120.9(4) . . ?
O1 C1 O2 127.1(4) . . ?
O1 C1 C2 116.8(4) . . ?
O2 C1 C2 116.0(3) . . ?
C7 C2 C3 118.2(4) . . ?
C7 C2 C1 120.5(4) . . ?
C3 C2 C1 121.3(4) . . ?
O4 C14 O3 127.1(4) . . ?
O4 C14 C11 117.8(4) . . ?
O3 C14 C11 115.1(4) . . ?
N2 C23 N3 112.1(4) . . ?
N2 C23 H23 124.0 . . ?
N3 C23 H23 124.0 . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C25 C24 C29 118.9(5) . . ?
C25 C24 N3 120.8(4) . . ?
C29 C24 N3 120.3(5) . . ?
N1 C19 C18 124.0(4) . . ?
N1 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
C9 C8 C13 116.1(4) . . ?
C9 C8 C5 119.4(4) . . ?
C13 C8 C5 124.0(4) . . ?
C21 C22 N2 110.5(4) . . ?
C21 C22 H22 124.8 . . ?
N2 C22 H22 124.8 . . ?
C18 C17 C16 116.8(4) . . ?
C18 C17 C20 123.1(4) . . ?
C16 C17 C20 120.0(4) . . ?
N1 C15 C16 122.6(4) . . ?
N1 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C8 C9 C10 122.0(5) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C22 C21 N3 105.9(4) . . ?
C22 C21 H21 127.1 . . ?
N3 C21 H21 127.1 . . ?
C6 C5 C4 116.0(4) . . ?
C6 C5 C8 117.8(4) . . ?
C4 C5 C8 125.9(4) . . ?
C20 C20 C17 125.8(6) 3_667 . ?
C20 C20 H20 117.1 3_667 . ?
C17 C20 H20 117.1 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C13 C8 122.4(4) . . ?
C12 C13 N5A 118.5(10) . . ?
C8 C13 N5A 116.5(10) . . ?
C12 C13 N5 116.1(6) . . ?
C8 C13 N5 120.7(6) . . ?
N5A C13 N5 26.4(8) . . ?
C2 C7 C6 120.7(4) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C3 C4 C5 122.5(4) . . ?
C3 C4 N4 118.4(8) . . ?
C5 C4 N4 117.0(8) . . ?
C3 C4 N4A 114.8(7) . . ?
C5 C4 N4A 122.0(7) . . ?
N4 C4 N4A 24.0(8) . . ?
C29 C28 C27 122.4(5) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C24 C25 C26 121.1(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C28 C29 C24 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
C5 C6 C7 122.4(5) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C28 C27 C26 116.6(5) . . ?
C28 C27 C27 122.8(6) . 3_765 ?
C26 C27 C27 120.6(7) . 3_765 ?
O6 N4 O5 111.8(19) . . ?
O6 N4 C4 125.7(15) . . ?
O5 N4 C4 118.6(16) . . ?
C25 C26 C27 120.8(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
O7 N5 O8 118.6(12) . . ?
O7 N5 C13 120.4(11) . . ?
O8 N5 C13 121.0(9) . . ?
O8A N5A O7A 116(2) . . ?
O8A N5A C13 119.8(19) . . ?
O7A N5A C13 117(2) . . ?
O6A N4A O5A 110.7(17) . . ?
O6A N4A C4 124.4(15) . . ?
O5A N4A C4 123.6(13) . . ?

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
O3 Co1 O1 C1 -74.0(8) 4_676 . . . ?
O2 Co1 O1 C1 98.1(7) 4_575 . . . ?
N2 Co1 O1 C1 176.7(12) . . . . ?
O4 Co1 O1 C1 -165.1(8) 1_655 . . . ?
N1 Co1 O1 C1 17.0(8) . . . . ?
O1 Co1 N2 C23 -54.2(15) . . . . ?
O3 Co1 N2 C23 -163.9(4) 4_676 . . . ?
O2 Co1 N2 C23 24.3(4) 4_575 . . . ?
O4 Co1 N2 C23 -72.3(4) 1_655 . . . ?
N1 Co1 N2 C23 105.5(4) . . . . ?
O1 Co1 N2 C22 131.5(13) . . . . ?
O3 Co1 N2 C22 21.8(4) 4_676 . . . ?
O2 Co1 N2 C22 -150.0(4) 4_575 . . . ?
O4 Co1 N2 C22 113.4(4) 1_655 . . . ?
N1 Co1 N2 C22 -68.9(4) . . . . ?
O1 Co1 N1 C15 -32.0(3) . . . . ?
O3 Co1 N1 C15 63.4(3) 4_676 . . . ?
O2 Co1 N1 C15 -120.5(3) 4_575 . . . ?
N2 Co1 N1 C15 149.9(3) . . . . ?
O4 Co1 N1 C15 -52.6(13) 1_655 . . . ?
O1 Co1 N1 C19 136.2(3) . . . . ?
O3 Co1 N1 C19 -128.5(3) 4_676 . . . ?
O2 Co1 N1 C19 47.7(3) 4_575 . . . ?
N2 Co1 N1 C19 -42.0(3) . . . . ?
O4 Co1 N1 C19 115.6(11) 1_655 . . . ?
Co1 O1 C1 O2 80.6(9) . . . . ?
Co1 O1 C1 C2 -101.6(7) . . . . ?
Co1 O2 C1 O1 -12.0(7) 4_576 . . . ?
Co1 O2 C1 C2 170.2(3) 4_576 . . . ?
O1 C1 C2 C7 33.1(6) . . . . ?
O2 C1 C2 C7 -148.9(4) . . . . ?
O1 C1 C2 C3 -146.5(4) . . . . ?
O2 C1 C2 C3 31.5(6) . . . . ?
Co1 O4 C14 O3 86.3(5) 1_455 . . . ?
Co1 O4 C14 C11 -95.3(5) 1_455 . . . ?
Co1 O3 C14 O4 -4.3(7) 4_475 . . . ?
Co1 O3 C14 C11 177.3(3) 4_475 . . . ?
C12 C11 C14 O4 -169.7(4) . . . . ?
C10 C11 C14 O4 9.9(6) . . . . ?
C12 C11 C14 O3 8.9(6) . . . . ?
C10 C11 C14 O3 -171.5(4) . . . . ?
C22 N2 C23 N3 -1.1(5) . . . . ?
Co1 N2 C23 N3 -176.4(3) . . . . ?
C21 N3 C23 N2 1.0(5) . . . . ?
C24 N3 C23 N2 173.0(4) . . . . ?
C12 C11 C10 C9 -2.7(7) . . . . ?
C14 C11 C10 C9 177.7(4) . . . . ?
C10 C11 C12 C13 1.1(7) . . . . ?
C14 C11 C12 C13 -179.3(4) . . . . ?
C7 C2 C3 C4 -0.8(7) . . . . ?
C1 C2 C3 C4 178.8(4) . . . . ?
C23 N3 C24 C25 -31.0(7) . . . . ?
C21 N3 C24 C25 139.6(5) . . . . ?
C23 N3 C24 C29 150.1(5) . . . . ?
C21 N3 C24 C29 -39.3(7) . . . . ?
C15 N1 C19 C18 1.7(7) . . . . ?
Co1 N1 C19 C18 -167.2(4) . . . . ?
C23 N2 C22 C21 0.9(5) . . . . ?
Co1 N2 C22 C21 176.3(3) . . . . ?
C19 N1 C15 C16 -2.0(6) . . . . ?
Co1 N1 C15 C16 166.4(3) . . . . ?
C13 C8 C9 C10 2.8(8) . . . . ?
C5 C8 C9 C10 -169.7(5) . . . . ?
C11 C10 C9 C8 0.7(8) . . . . ?
N1 C19 C18 C17 1.2(8) . . . . ?
C16 C17 C18 C19 -3.6(7) . . . . ?
C20 C17 C18 C19 177.8(5) . . . . ?
N2 C22 C21 N3 -0.3(6) . . . . ?
C23 N3 C21 C22 -0.4(5) . . . . ?
C24 N3 C21 C22 -172.5(4) . . . . ?
C9 C8 C5 C6 96.6(6) . . . . ?
C13 C8 C5 C6 -75.3(7) . . . . ?
C9 C8 C5 C4 -77.2(7) . . . . ?
C13 C8 C5 C4 111.0(7) . . . . ?
C18 C17 C20 C20 -12.3(10) . . . 3_667 ?
C16 C17 C20 C20 169.1(7) . . . 3_667 ?
N1 C15 C16 C17 -0.5(7) . . . . ?
C18 C17 C16 C15 3.3(7) . . . . ?
C20 C17 C16 C15 -178.1(4) . . . . ?
C11 C12 C13 C8 2.6(8) . . . . ?
C11 C12 C13 N5A -158.2(11) . . . . ?
C11 C12 C13 N5 172.1(6) . . . . ?
C9 C8 C13 C12 -4.5(8) . . . . ?
C5 C8 C13 C12 167.6(5) . . . . ?
C9 C8 C13 N5A 156.7(11) . . . . ?
C5 C8 C13 N5A -31.2(13) . . . . ?
C9 C8 C13 N5 -173.5(7) . . . . ?
C5 C8 C13 N5 -1.4(9) . . . . ?
C3 C2 C7 C6 -2.5(7) . . . . ?
C1 C2 C7 C6 177.9(4) . . . . ?
C2 C3 C4 C5 2.8(8) . . . . ?
C2 C3 C4 N4 -160.2(9) . . . . ?
C2 C3 C4 N4A 173.2(8) . . . . ?
C6 C5 C4 C3 -1.3(8) . . . . ?
C8 C5 C4 C3 172.6(5) . . . . ?
C6 C5 C4 N4 161.9(10) . . . . ?
C8 C5 C4 N4 -24.2(11) . . . . ?
C6 C5 C4 N4A -171.1(9) . . . . ?
C8 C5 C4 N4A 2.8(11) . . . . ?
C29 C24 C25 C26 1.7(9) . . . . ?
N3 C24 C25 C26 -177.2(5) . . . . ?
C27 C28 C29 C24 0.4(8) . . . . ?
C25 C24 C29 C28 -2.0(8) . . . . ?
N3 C24 C29 C28 176.9(5) . . . . ?
C4 C5 C6 C7 -2.1(8) . . . . ?
C8 C5 C6 C7 -176.5(5) . . . . ?
C2 C7 C6 C5 4.1(8) . . . . ?
C29 C28 C27 C26 1.5(8) . . . . ?
C29 C28 C27 C27 -178.1(6) . . . 3_765 ?
C3 C4 N4 O6 156.9(16) . . . . ?
C5 C4 N4 O6 -7(2) . . . . ?
N4A C4 N4 O6 -115(4) . . . . ?
C3 C4 N4 O5 1.2(19) . . . . ?
C5 C4 N4 O5 -162.7(16) . . . . ?
N4A C4 N4 O5 89(3) . . . . ?
C24 C25 C26 C27 0.2(10) . . . . ?
C28 C27 C26 C25 -1.8(9) . . . . ?
C27 C27 C26 C25 177.8(6) 3_765 . . . ?
C12 C13 N5 O7 163.2(9) . . . . ?
C8 C13 N5 O7 -27.1(13) . . . . ?
N5A C13 N5 O7 61(3) . . . . ?
C12 C13 N5 O8 -19.6(13) . . . . ?
C8 C13 N5 O8 150.1(10) . . . . ?
N5A C13 N5 O8 -122(3) . . . . ?
C12 C13 N5A O8A -1(3) . . . . ?
C8 C13 N5A O8A -162.7(19) . . . . ?
N5 C13 N5A O8A 91(3) . . . . ?
C12 C13 N5A O7A 148.0(19) . . . . ?
C8 C13 N5A O7A -14(3) . . . . ?
N5 C13 N5A O7A -120(4) . . . . ?
C3 C4 N4A O6A -172.0(17) . . . . ?
C5 C4 N4A O6A -1(2) . . . . ?
N4 C4 N4A O6A 84(3) . . . . ?
C3 C4 N4A O5A -6(2) . . . . ?
C5 C4 N4A O5A 164.5(15) . . . . ?
N4 C4 N4A O5A -110(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.079
