# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014













data_Compound1a


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 Co N4 O4'

_chemical_formula_sum            'C24 H22 Co N4 O4'
_chemical_formula_weight         489.39

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'
Co Co 0.3494 0.9721 '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'

_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                   8.5118(7)
_cell_length_b                   22.703(2)

_cell_length_c                   11.3906(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.401(7)
_cell_angle_gamma                90.00
_cell_volume                     2122.1(3)

_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3291
_cell_measurement_theta_min      2.633
_cell_measurement_theta_max      28.943

_exptl_crystal_description       Block

_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.532

_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7274

_exptl_absorpt_correction_T_max  0.8484
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)

Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'

_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            9658
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28

_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         26.37
_reflns_number_total             4344

_reflns_number_gt                2991
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)

(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)

;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_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)+(0.0311P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         4344
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1061

_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.54510(5) 0.10580(2) 0.44180(4) 0.02739(15) Uani 1 1 d . . .
O1 O 0.7502(3) 0.05491(11) 0.4872(2) 0.0430(7) Uani 1 1 d . . .
O2 O 0.7957(3) 0.12819(11) 0.6172(2) 0.0374(6) Uani 1 1 d . . .
O3 O 1.4107(2) 0.12287(11) 0.55859(19) 0.0343(6) Uani 1 1 d . . .
O4 O 1.2658(3) 0.16260(11) 0.3874(2) 0.0425(7) Uani 1 1 d . . .
N2 N 0.7435(3) 0.26165(12) 0.3472(2) 0.0289(7) Uani 1 1 d . . .
N1 N 0.6156(3) 0.17883(12) 0.3654(2) 0.0293(7) Uani 1 1 d . . .
N4 N 0.3735(3) -0.03472(12) 0.2066(2) 0.0268(6) Uani 1 1 d . . .
N3 N 0.4245(3) 0.04706(13) 0.3146(2) 0.0286(7) Uani 1 1 d . . .
C3 C 1.1237(3) 0.10093(16) 0.7187(3) 0.0308(8) Uani 1 1 d . . .
C20 C 0.7093(4) 0.39171(15) 0.4587(3) 0.0290(8) Uani 1 1 d . . .
C1 C 0.8425(4) 0.08380(17) 0.5733(3) 0.0328(8) Uani 1 1 d . . .
C10 C 1.2878(4) 0.15176(15) 0.4965(3) 0.0291(8) Uani 1 1 d . . .
C8 C 1.1821(4) 0.15502(16) 0.6895(3) 0.0280(8) Uani 1 1 d . . .
C19 C 0.6840(4) 0.42420(17) 0.5558(3) 0.0379(9) Uani 1 1 d . . .
H9 H 0.6041 0.4533 0.5413 0.046 Uiso 1 1 calc R . .
C15 C 0.8277(4) 0.34796(15) 0.4810(3) 0.0281(8) Uani 1 1 d . . .
C13 C 0.6358(4) 0.25075(17) 0.2361(3) 0.0367(9) Uani 1 1 d . . .
H12 H 0.6190 0.2737 0.1662 0.044 Uiso 1 1 calc R . .
C21 C 0.4824(4) -0.00461(15) 0.2929(3) 0.0288(8) Uani 1 1 d . . .
H13 H 0.5857 -0.0185 0.3325 0.035 Uiso 1 1 calc R . .
C16 C 0.9196(4) 0.33825(17) 0.6005(3) 0.0373(9) Uani 1 1 d . . .
H16 H 0.9996 0.3093 0.6162 0.045 Uiso 1 1 calc R . .
C11 C 0.7261(4) 0.21748(15) 0.4203(3) 0.0300(8) Uani 1 1 d . . .
H17 H 0.7858 0.2144 0.5012 0.036 Uiso 1 1 calc R . .
C12 C 0.5594(4) 0.20026(17) 0.2487(3) 0.0378(9) Uani 1 1 d . . .
H19 H 0.4797 0.1823 0.1872 0.045 Uiso 1 1 calc R . .
C7 C 1.2616(4) 0.19230(17) 0.7847(3) 0.0384(9) Uani 1 1 d . . .
H20 H 1.2958 0.2293 0.7664 0.046 Uiso 1 1 calc R . .
C23 C 0.2369(4) -0.00017(18) 0.1730(3) 0.0404(10) Uani 1 1 d . . .
H22 H 0.1403 -0.0095 0.1155 0.048 Uiso 1 1 calc R . .
C17 C 0.8936(4) 0.37086(19) 0.6955(3) 0.0447(11) Uani 1 1 d . . .
H25 H 0.9558 0.3638 0.7746 0.054 Uiso 1 1 calc R . .
C4 C 1.1569(4) 0.08454(18) 0.8408(3) 0.0397(9) Uani 1 1 d . . .
H28 H 1.1217 0.0480 0.8608 0.048 Uiso 1 1 calc R . .
C2 C 1.0196(4) 0.06203(17) 0.6212(3) 0.0392(9) Uani 1 1 d . . .
H29A H 1.0185 0.0226 0.6537 0.047 Uiso 1 1 calc R . .
H29B H 1.0687 0.0598 0.5536 0.047 Uiso 1 1 calc R . .
C22 C 0.2683(4) 0.04977(17) 0.2386(3) 0.0381(9) Uani 1 1 d . . .
H30 H 0.1964 0.0811 0.2336 0.046 Uiso 1 1 calc R . .
C6 C 1.2902(4) 0.1755(2) 0.9040(3) 0.0500(12) Uani 1 1 d . . .
H31 H 1.3432 0.2010 0.9658 0.060 Uiso 1 1 calc R . .
C14 C 0.8612(4) 0.31006(15) 0.3808(3) 0.0350(9) Uani 1 1 d . . .
H32A H 0.8560 0.3343 0.3098 0.042 Uiso 1 1 calc R . .
H32B H 0.9704 0.2939 0.4080 0.042 Uiso 1 1 calc R . .
C24 C 0.3951(4) -0.09522(15) 0.1684(3) 0.0353(9) Uani 1 1 d . . .
H34A H 0.3672 -0.1225 0.2253 0.042 Uiso 1 1 calc R . .
H34B H 0.5087 -0.1014 0.1710 0.042 Uiso 1 1 calc R . .
C9 C 1.1627(4) 0.17425(18) 0.5611(3) 0.0409(10) Uani 1 1 d . . .
H36A H 1.1650 0.2170 0.5599 0.049 Uiso 1 1 calc R . .
H36B H 1.0554 0.1621 0.5134 0.049 Uiso 1 1 calc R . .
C5 C 1.2405(4) 0.1212(2) 0.9323(3) 0.0486(12) Uani 1 1 d . . .
H41 H 1.2633 0.1091 1.0131 0.058 Uiso 1 1 calc R . .
C18 C 0.7758(5) 0.41381(18) 0.6733(3) 0.0440(10) Uani 1 1 d . . .
H45 H 0.7580 0.4358 0.7374 0.053 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2

_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag






Co1 O3 2.009(2) 1_455 ?
Co1 N3 2.035(3) . ?
Co1 N1 2.035(3) . ?
Co1 O1 2.042(2) . ?
O1 C1 1.265(4) . ?
O2 C1 1.237(4) . ?
O3 C10 1.277(4) . ?
O3 Co1 2.009(2) 1_655 ?
O4 C10 1.232(4) . ?
N2 C11 1.336(4) . ?
N2 C13 1.374(4) . ?
N2 C14 1.468(4) . ?
N1 C11 1.316(4) . ?
N1 C12 1.376(4) . ?
N4 C21 1.345(4) . ?
N4 C23 1.370(4) . ?
N4 C24 1.467(4) . ?
N3 C21 1.321(4) . ?
N3 C22 1.382(4) . ?
C3 C4 1.394(4) . ?
C3 C8 1.398(5) . ?
C3 C2 1.509(4) . ?
C20 C15 1.389(4) . ?
C20 C19 1.394(5) . ?
C20 C24 1.513(4) 2_655 ?
C1 C2 1.542(4) . ?
C10 C9 1.533(4) . ?
C8 C7 1.399(4) . ?
C8 C9 1.494(4) . ?
C19 C18 1.379(4) . ?
C19 H9 0.9300 . ?
C15 C16 1.395(4) . ?
C15 C14 1.515(5) . ?
C13 C12 1.344(5) . ?
C13 H12 0.9300 . ?
C21 H13 0.9300 . ?
C16 C17 1.376(5) . ?
C16 H16 0.9300 . ?
C11 H17 0.9300 . ?
C12 H19 0.9300 . ?
C7 C6 1.370(5) . ?
C7 H20 0.9300 . ?
C23 C22 1.345(5) . ?
C23 H22 0.9300 . ?
C17 C18 1.373(5) . ?
C17 H25 0.9300 . ?
C4 C5 1.375(5) . ?
C4 H28 0.9300 . ?
C2 H29A 0.9700 . ?
C2 H29B 0.9700 . ?
C22 H30 0.9300 . ?
C6 C5 1.370(5) . ?
C6 H31 0.9300 . ?
C14 H32A 0.9700 . ?
C14 H32B 0.9700 . ?
C24 C20 1.513(4) 2_645 ?
C24 H34A 0.9700 . ?
C24 H34B 0.9700 . ?
C9 H36A 0.9700 . ?
C9 H36B 0.9700 . ?
C5 H41 0.9300 . ?
C18 H45 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












O3 Co1 N3 109.22(10) 1_455 . ?
O3 Co1 N1 114.22(10) 1_455 . ?
N3 Co1 N1 112.33(11) . . ?
O3 Co1 O1 122.71(9) 1_455 . ?
N3 Co1 O1 92.59(10) . . ?
N1 Co1 O1 103.87(10) . . ?
C1 O1 Co1 102.5(2) . . ?
C10 O3 Co1 105.01(19) . 1_655 ?
C11 N2 C13 106.3(3) . . ?
C11 N2 C14 125.4(3) . . ?
C13 N2 C14 128.2(3) . . ?
C11 N1 C12 104.1(3) . . ?
C11 N1 Co1 126.5(2) . . ?
C12 N1 Co1 129.4(2) . . ?
C21 N4 C23 106.4(3) . . ?
C21 N4 C24 125.2(3) . . ?
C23 N4 C24 128.1(3) . . ?
C21 N3 C22 105.5(3) . . ?
C21 N3 Co1 124.9(2) . . ?
C22 N3 Co1 129.5(2) . . ?
C4 C3 C8 118.8(3) . . ?
C4 C3 C2 120.1(3) . . ?
C8 C3 C2 121.0(3) . . ?
C15 C20 C19 119.4(3) . . ?
C15 C20 C24 121.9(3) . 2_655 ?
C19 C20 C24 118.7(3) . 2_655 ?
O2 C1 O1 122.4(3) . . ?
O2 C1 C2 120.5(3) . . ?
O1 C1 C2 117.1(3) . . ?
O4 C10 O3 123.0(3) . . ?
O4 C10 C9 118.6(3) . . ?
O3 C10 C9 118.5(3) . . ?
C7 C8 C3 118.5(3) . . ?
C7 C8 C9 119.1(3) . . ?
C3 C8 C9 122.4(3) . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H9 119.6 . . ?
C20 C19 H9 119.6 . . ?
C20 C15 C16 118.9(3) . . ?
C20 C15 C14 122.7(3) . . ?
C16 C15 C14 118.4(3) . . ?
C12 C13 N2 106.2(3) . . ?
C12 C13 H12 126.9 . . ?
N2 C13 H12 126.9 . . ?
N3 C21 N4 111.7(3) . . ?
N3 C21 H13 124.2 . . ?
N4 C21 H13 124.2 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
N1 C11 N2 112.8(3) . . ?
N1 C11 H17 123.6 . . ?
N2 C11 H17 123.6 . . ?
C13 C12 N1 110.5(3) . . ?
C13 C12 H19 124.7 . . ?
N1 C12 H19 124.7 . . ?
C6 C7 C8 121.5(4) . . ?
C6 C7 H20 119.3 . . ?
C8 C7 H20 119.3 . . ?
C22 C23 N4 107.4(3) . . ?
C22 C23 H22 126.3 . . ?
N4 C23 H22 126.3 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H25 120.0 . . ?
C16 C17 H25 120.0 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H28 119.3 . . ?
C3 C4 H28 119.3 . . ?
C3 C2 C1 113.6(3) . . ?
C3 C2 H29A 108.8 . . ?
C1 C2 H29A 108.8 . . ?
C3 C2 H29B 108.8 . . ?
C1 C2 H29B 108.8 . . ?
H29A C2 H29B 107.7 . . ?
C23 C22 N3 109.1(3) . . ?
C23 C22 H30 125.5 . . ?
N3 C22 H30 125.5 . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H31 120.0 . . ?
C7 C6 H31 120.0 . . ?
N2 C14 C15 111.7(3) . . ?
N2 C14 H32A 109.3 . . ?
C15 C14 H32A 109.3 . . ?
N2 C14 H32B 109.3 . . ?
C15 C14 H32B 109.3 . . ?
H32A C14 H32B 107.9 . . ?
N4 C24 C20 112.3(3) . 2_645 ?
N4 C24 H34A 109.1 . . ?
C20 C24 H34A 109.1 2_645 . ?
N4 C24 H34B 109.1 . . ?
C20 C24 H34B 109.1 2_645 . ?
H34A C24 H34B 107.9 . . ?
C8 C9 C10 117.5(3) . . ?
C8 C9 H36A 107.9 . . ?
C10 C9 H36A 107.9 . . ?
C8 C9 H36B 107.9 . . ?
C10 C9 H36B 107.9 . . ?
H36A C9 H36B 107.2 . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H41 120.1 . . ?
C4 C5 H41 120.1 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H45 120.1 . . ?
C19 C18 H45 120.1 . . ?


_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 978685'


################################### end of crystal data of compound 1a


data_compound2a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?

_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H22 Co F6 N4 O5'
_chemical_formula_sum            'C31 H22 Co F6 N4 O5'
_chemical_formula_weight         703.46

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'
F F 0.0171 0.0103 '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   Ccca



loop_
_symmetry_equiv_pos_as_xyz


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

_cell_length_a                   13.177(8)
_cell_length_b                   15.668(8)
_cell_length_c                   28.949(15)
_cell_angle_alpha                90.00

_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5977(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7288

_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      26.17

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20

_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2856

_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7782
_exptl_absorpt_correction_T_max  0.9369
_exptl_absorpt_process_details   'Bruker SADABS'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25834
_diffrn_reflns_av_R_equivalents  0.0890

_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36

_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         26.36
_reflns_number_total             3057
_reflns_number_gt                2634
_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)+(0.0540P)²+11.5702P] 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         3057
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0868

_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1361
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_restrained_S_all      1.266

_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 0.2500 1.0000 0.03616(2) 0.0220(2) Uani 1 2 d S . .
F2 F -0.21242(16) 1.14814(13) 0.22529(7) 0.0338(5) Uani 1 1 d . . .
F3 F -0.28618(17) 1.08955(15) 0.28319(7) 0.0398(6) Uani 1 1 d . . .
F1 F -0.12963(16) 1.06145(15) 0.26891(8) 0.0401(6) Uani 1 1 d . . .
O2 O 0.15027(18) 0.87733(16) 0.09880(9) 0.0312(6) Uani 1 1 d . . .
N1 N 0.23181(19) 0.90216(18) -0.00869(10) 0.0221(6) Uani 1 1 d . . .
O1 O 0.12466(17) 1.00999(15) 0.07202(9) 0.0282(6) Uani 1 1 d . . .
C8 C -0.2500 1.0000 0.21751(16) 0.0256(10) Uani 1 2 d S . .
C2 C 0.0123(2) 0.9585(2) 0.12927(11) 0.0217(7) Uani 1 1 d . . .
C9 C -0.2201(3) 1.0750(3) 0.24931(14) 0.0321(9) Uani 1 1 d . . .
C7 C -0.0540(2) 1.0263(2) 0.12218(12) 0.0233(7) Uani 1 1 d . . .
H7 H -0.0420 1.0648 0.0984 0.028 Uiso 1 1 calc R . .
N2 N 0.1738(2) 0.78750(17) -0.04398(10) 0.0235(6) Uani 1 1 d . . .
C1 C 0.1034(2) 0.9462(2) 0.09829(12) 0.0243(7) Uani 1 1 d . . .
C12 C 0.1607(3) 0.8426(2) -0.00900(12) 0.0239(7) Uani 1 1 d . . .
H12 H 0.1081 0.8393 0.0124 0.029 Uiso 1 1 calc R . .
C15 C 0.0946(3) 0.7120(2) -0.14130(12) 0.0251(7) Uani 1 1 d . . .
H15 H 0.1581 0.6862 -0.1414 0.030 Uiso 1 1 calc R . .
C5 C -0.1563(2) 0.9811(2) 0.18684(12) 0.0214(7) Uani 1 1 d . . .
C3 C -0.0064(3) 0.9023(2) 0.16526(12) 0.0264(8) Uani 1 1 d . . .
H3 H 0.0371 0.8564 0.1700 0.032 Uiso 1 1 calc R . .
C6 C -0.1380(2) 1.0365(2) 0.15040(12) 0.0220(7) Uani 1 1 d . . .
H6 H -0.1827 1.0812 0.1449 0.026 Uiso 1 1 calc R . .
C14 C 0.0485(2) 0.7316(2) -0.09947(11) 0.0218(7) Uani 1 1 d . . .
C4 C -0.0892(2) 0.9139(2) 0.19435(12) 0.0264(8) Uani 1 1 d . . .
H4 H -0.0998 0.8766 0.2189 0.032 Uiso 1 1 calc R . .
C16 C 0.0471(3) 0.7303(2) -0.18279(12) 0.0271(8) Uani 1 1 d . . .
H16 H 0.0783 0.7163 -0.2106 0.033 Uiso 1 1 calc R . .
C11 C 0.2588(3) 0.8131(2) -0.06750(12) 0.0287(8) Uani 1 1 d . . .
H11 H 0.2872 0.7869 -0.0933 0.034 Uiso 1 1 calc R . .
C13 C 0.1084(3) 0.7139(2) -0.05601(13) 0.0285(8) Uani 1 1 d . . .
H13A H 0.0620 0.7025 -0.0307 0.034 Uiso 1 1 calc R . .
H13B H 0.1502 0.6637 -0.0605 0.034 Uiso 1 1 calc R . .
C10 C 0.2933(3) 0.8838(2) -0.04584(13) 0.0288(8) Uani 1 1 d . . .
H10 H 0.3499 0.9152 -0.0547 0.035 Uiso 1 1 calc R . .
O3 O 0.5000 0.2500 0.06694(14) 0.0432(10) 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




Co1 O1 1.957(2) . ?
Co1 O1 1.957(2) 2_575 ?
Co1 N1 2.023(3) . ?
Co1 N1 2.023(3) 2_575 ?
F2 C9 1.344(5) . ?
F3 C9 1.331(4) . ?
F1 C9 1.337(4) . ?
O2 C1 1.243(4) . ?
N1 C12 1.323(4) . ?
N1 C10 1.377(5) . ?
O1 C1 1.287(4) . ?
C8 C9 1.544(5) . ?
C8 C9 1.544(5) 2_475 ?
C8 C5 1.550(4) . ?
C8 C5 1.550(4) 2_475 ?
C2 C3 1.386(5) . ?
C2 C7 1.390(5) . ?
C2 C1 1.511(5) . ?
C7 C6 1.384(5) . ?
C7 H7 0.9300 . ?
N2 C12 1.342(4) . ?
N2 C11 1.371(4) . ?
N2 C13 1.481(4) . ?
C12 H12 0.9300 . ?
C15 C16 1.385(5) . ?
C15 C14 1.389(5) . ?
C15 H15 0.9300 . ?
C5 C6 1.388(5) . ?
C5 C4 1.392(5) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C14 C14 1.402(7) 6_465 ?
C14 C13 1.511(5) . ?
C4 H4 0.9300 . ?
C16 C16 1.386(7) 6_465 ?
C16 H16 0.9300 . ?
C11 C10 1.352(5) . ?
C11 H11 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag









O1 Co1 O1 115.92(16) . 2_575 ?
O1 Co1 N1 107.52(10) . . ?
O1 Co1 N1 112.32(10) 2_575 . ?
O1 Co1 N1 112.32(10) . 2_575 ?
O1 Co1 N1 107.52(10) 2_575 2_575 ?
N1 Co1 N1 100.16(16) . 2_575 ?
C12 N1 C10 105.3(3) . . ?
C12 N1 Co1 128.5(2) . . ?
C10 N1 Co1 126.2(2) . . ?
C1 O1 Co1 115.8(2) . . ?
C9 C8 C9 106.8(4) . 2_475 ?
C9 C8 C5 106.50(18) . . ?
C9 C8 C5 113.52(19) 2_475 . ?
C9 C8 C5 113.51(19) . 2_475 ?
C9 C8 C5 106.50(17) 2_475 2_475 ?
C5 C8 C5 110.1(4) . 2_475 ?
C3 C2 C7 119.0(3) . . ?
C3 C2 C1 120.4(3) . . ?
C7 C2 C1 120.6(3) . . ?
F3 C9 F1 107.3(3) . . ?
F3 C9 F2 106.6(3) . . ?
F1 C9 F2 106.7(3) . . ?
F3 C9 C8 113.7(3) . . ?
F1 C9 C8 111.0(3) . . ?
F2 C9 C8 111.1(3) . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C12 N2 C11 107.0(3) . . ?
C12 N2 C13 127.1(3) . . ?
C11 N2 C13 125.9(3) . . ?
O2 C1 O1 124.9(3) . . ?
O2 C1 C2 119.9(3) . . ?
O1 C1 C2 115.1(3) . . ?
N1 C12 N2 111.6(3) . . ?
N1 C12 H12 124.2 . . ?
N2 C12 H12 124.2 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 C8 117.0(3) . . ?
C4 C5 C8 124.2(3) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C15 C14 C14 119.3(2) . 6_465 ?
C15 C14 C13 117.2(3) . . ?
C14 C14 C13 123.5(2) 6_465 . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C15 C16 C16 119.8(2) . 6_465 ?
C15 C16 H16 120.1 . . ?
C16 C16 H16 120.1 6_465 . ?
C10 C11 N2 106.5(3) . . ?
C10 C11 H11 126.8 . . ?
N2 C11 H11 126.8 . . ?
N2 C13 C14 110.9(3) . . ?
N2 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
C11 C10 N1 109.6(3) . . ?
C11 C10 H10 125.2 . . ?
N1 C10 H10 125.2 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.994

_refine_diff_density_max         0.613
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.088
_database_code_depnum_ccdc_archive 'CCDC 978686'

############################################ end of crystal data of compound 2a

data_Compound3a


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H30 Co N4 O4'

_chemical_formula_sum            'C28 H30 Co N4 O4'
_chemical_formula_weight         545.49

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(1)/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                   11.5867(3)
_cell_length_b                   12.6968(4)

_cell_length_c                   17.5141(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.216(3)
_cell_angle_gamma                90.00
_cell_volume                     2561.42(13)

_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3820
_cell_measurement_theta_min      2.7148
_cell_measurement_theta_max      28.8432

_exptl_crystal_description       block

_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415

_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8148

_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)

Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'

_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            9428
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9

_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         24.71
_reflns_number_total             4366

_reflns_number_gt                3522
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)

(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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)+(0.0561P)²+0.5273P] 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         4366
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1123

_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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

















C17 C 0.6537(3) -0.0089(3) 0.00586(17) 0.0569(9) Uani 1 1 d . . .
H17 H 0.6685 -0.0145 -0.0451 0.068 Uiso 1 1 calc R . .
C7 C 1.0463(3) 0.5436(3) 0.33016(18) 0.0592(10) Uani 1 1 d . . .
H7A H 1.0769 0.5961 0.3672 0.071 Uiso 1 1 calc R . .
H7B H 1.1013 0.4859 0.3313 0.071 Uiso 1 1 calc R . .
C18 C 0.6192(3) -0.2004(3) 0.03209(19) 0.0529(8) Uani 1 1 d . . .
H18A H 0.5657 -0.2075 -0.0142 0.063 Uiso 1 1 calc R . .
H18B H 0.5862 -0.2378 0.0729 0.063 Uiso 1 1 calc R . .
C6 C 0.9300(3) 0.5036(3) 0.35076(17) 0.0486(8) Uani 1 1 d . . .
C22 C 0.6168(3) -0.0972(2) 0.45945(18) 0.0485(8) Uani 1 1 d . . .
H22A H 0.5646 -0.1476 0.4322 0.058 Uiso 1 1 calc R . .
H22B H 0.5834 -0.0771 0.5058 0.058 Uiso 1 1 calc R . .
C16 C 0.6526(3) 0.0806(3) 0.04730(16) 0.0475(8) Uani 1 1 d . . .
H16 H 0.6676 0.1478 0.0297 0.057 Uiso 1 1 calc R . .
C27 C 0.8387(3) -0.2947(2) 0.54321(16) 0.0439(7) Uani 1 1 d . . .
H27 H 0.8403 -0.3592 0.5685 0.053 Uiso 1 1 calc R . .
C24 C 0.8360(2) -0.1050(2) 0.46871(15) 0.0411(7) Uani 1 1 d . . .
H24 H 0.8355 -0.0410 0.4429 0.049 Uiso 1 1 calc R . .
C26 C 0.9412(3) -0.2471(3) 0.53051(17) 0.0480(8) Uani 1 1 d . . .
H26 H 1.0115 -0.2791 0.5476 0.058 Uiso 1 1 calc R . .
C4 C 0.8803(3) 0.4203(2) 0.29350(15) 0.0405(7) Uani 1 1 d . . .
H4A H 0.8063 0.3956 0.3077 0.049 Uiso 1 1 calc R . .
H4B H 0.9327 0.3606 0.2948 0.049 Uiso 1 1 calc R . .
C8 C 1.0298(3) 0.5916(3) 0.25047(18) 0.0478(8) Uani 1 1 d . . .
C12 C 0.9820(2) 0.5087(2) 0.19302(16) 0.0407(7) Uani 1 1 d . . .
H12A H 1.0367 0.4509 0.1931 0.049 Uiso 1 1 calc R . .
H12B H 0.9728 0.5391 0.1419 0.049 Uiso 1 1 calc R . .
C21 C 0.6562(3) 0.0954(2) 0.43439(16) 0.0474(8) Uani 1 1 d . . .
H21 H 0.6768 0.1182 0.4845 0.057 Uiso 1 1 calc R . .
C25 C 0.9403(3) -0.1525(2) 0.49275(17) 0.0466(8) Uani 1 1 d . . .
H25 H 1.0097 -0.1207 0.4834 0.056 Uiso 1 1 calc R . .
C15 C 0.6119(2) -0.0465(2) 0.12023(15) 0.0389(7) Uani 1 1 d . . .
H15 H 0.5926 -0.0847 0.1624 0.047 Uiso 1 1 calc R . .
O3 O 0.45566(19) 0.27282(17) 0.26564(15) 0.0639(7) Uani 1 1 d . . .
C20 C 0.6534(3) 0.1535(2) 0.37044(16) 0.0458(8) Uani 1 1 d . . .
H20 H 0.6721 0.2246 0.3688 0.055 Uiso 1 1 calc R . .
C11 C 0.8437(3) 0.5943(2) 0.35013(15) 0.0446(7) Uani 1 1 d . . .
H11A H 0.7704 0.5685 0.3647 0.054 Uiso 1 1 calc R . .
H11B H 0.8731 0.6471 0.3873 0.054 Uiso 1 1 calc R . .
C13 C 0.3815(3) 0.2224(2) 0.22393(18) 0.0429(7) Uani 1 1 d . . .
C28 C 0.7327(2) -0.2483(2) 0.51898(14) 0.0371(7) Uani 1 1 d . . .
C9 C 0.9430(2) 0.6819(2) 0.24911(18) 0.0430(7) Uani 1 1 d . . .
H9A H 0.9331 0.7129 0.1982 0.052 Uiso 1 1 calc R . .
H9B H 0.9730 0.7359 0.2851 0.052 Uiso 1 1 calc R . .
C2 C 0.8217(2) 0.3863(2) 0.14969(15) 0.0362(7) Uani 1 1 d . . .
H2A H 0.8079 0.4244 0.1015 0.043 Uiso 1 1 calc R . .
H2B H 0.8851 0.3377 0.1447 0.043 Uiso 1 1 calc R . .
C19 C 0.6010(2) -0.0018(2) 0.33470(15) 0.0374(7) Uani 1 1 d . . .
H19 H 0.5765 -0.0595 0.3045 0.045 Uiso 1 1 calc R . .
C3 C 0.8637(2) 0.4664(2) 0.21245(14) 0.0314(6) Uani 1 1 d . . .
C10 C 0.8246(2) 0.6437(2) 0.27048(15) 0.0335(6) Uani 1 1 d . . .
O2 O 0.63176(18) 0.32264(19) 0.10854(12) 0.0594(7) Uani 1 1 d . . .
C23 C 0.7318(2) -0.1507(2) 0.48227(14) 0.0352(6) Uani 1 1 d . . .
N2 N 0.6293(2) -0.0892(2) 0.05248(13) 0.0444(6) Uani 1 1 d . . .
N4 N 0.6227(2) -0.00450(19) 0.41161(12) 0.0398(6) Uani 1 1 d . . .
C1 C 0.7146(2) 0.3215(2) 0.15860(16) 0.0358(6) Uani 1 1 d . . .
N1 N 0.62559(19) 0.05630(18) 0.11952(12) 0.0360(5) Uani 1 1 d . . .
N3 N 0.6186(2) 0.09199(17) 0.30754(12) 0.0374(6) Uani 1 1 d . . .
C5 C 0.7791(2) 0.5594(2) 0.21215(14) 0.0304(6) Uani 1 1 d . . .
H5A H 0.7683 0.5902 0.1612 0.036 Uiso 1 1 calc R . .
H5B H 0.7043 0.5342 0.2245 0.036 Uiso 1 1 calc R . .
O1 O 0.71803(17) 0.26071(16) 0.21589(12) 0.0495(5) Uani 1 1 d . . .
O4 O 0.41321(18) 0.15967(18) 0.17473(12) 0.0536(6) Uani 1 1 d . . .
Co1 Co 0.58677(3) 0.16223(3) 0.201572(18) 0.03078(14) Uani 1 1 d . . .
C14 C 0.2547(2) 0.2415(2) 0.23204(18) 0.0458(7) Uani 1 1 d . . .
H8 H 1.104(3) 0.620(2) 0.2359(16) 0.048(8) Uiso 1 1 d . . .
H6 H 0.935(2) 0.473(2) 0.3984(17) 0.050(9) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag








C17 C16 1.349(4) . ?
C17 N2 1.355(4) . ?
C17 H17 0.9300 . ?
C7 C8 1.516(4) . ?
C7 C6 1.519(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C18 N2 1.458(4) . ?
C18 C28 1.507(4) 4 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C6 C11 1.524(4) . ?
C6 C4 1.527(4) . ?
C6 H6 0.92(3) . ?
C22 N4 1.451(3) . ?
C22 C23 1.510(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C16 N1 1.370(3) . ?
C16 H16 0.9300 . ?
C27 C26 1.373(4) . ?
C27 C28 1.386(4) . ?
C27 H27 0.9300 . ?
C24 C25 1.375(4) . ?
C24 C23 1.383(4) . ?
C24 H24 0.9300 . ?
C26 C25 1.370(4) . ?
C26 H26 0.9300 . ?
C4 C3 1.528(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C8 C12 1.518(4) . ?
C8 C9 1.524(4) . ?
C8 H8 0.99(3) . ?
C12 C3 1.544(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C21 C20 1.339(4) . ?
C21 N4 1.372(4) . ?
C21 H21 0.9300 . ?
C25 H25 0.9300 . ?
C15 N1 1.315(3) . ?
C15 N2 1.340(3) . ?
C15 H15 0.9300 . ?
O3 C13 1.243(4) . ?
C20 N3 1.375(3) . ?
C20 H20 0.9300 . ?
C11 C10 1.524(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 O4 1.257(4) . ?
C13 C14 1.511(4) . ?
C28 C23 1.396(4) . ?
C28 C18 1.507(4) 4_556 ?
C9 C10 1.539(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C2 C1 1.511(4) . ?
C2 C3 1.537(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C19 N3 1.306(3) . ?
C19 N4 1.344(3) . ?
C19 H19 0.9300 . ?
C3 C5 1.534(3) . ?
C10 C5 1.533(4) . ?
C10 C14 1.543(4) 2_655 ?
O2 C1 1.228(3) . ?
C1 O1 1.263(3) . ?
N1 Co1 2.053(2) . ?
N3 Co1 2.056(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
O1 Co1 1.9638(19) . ?
O4 Co1 2.015(2) . ?
C14 C10 1.543(4) 2_645 ?

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

















C16 C17 N2 107.1(3) . . ?
C16 C17 H17 126.4 . . ?
N2 C17 H17 126.4 . . ?
C8 C7 C6 109.0(2) . . ?
C8 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N2 C18 C28 114.0(3) . 4 ?
N2 C18 H18A 108.8 . . ?
C28 C18 H18A 108.8 4 . ?
N2 C18 H18B 108.8 . . ?
C28 C18 H18B 108.8 4 . ?
H18A C18 H18B 107.6 . . ?
C7 C6 C11 110.1(3) . . ?
C7 C6 C4 110.9(3) . . ?
C11 C6 C4 108.6(2) . . ?
C7 C6 H6 112.7(18) . . ?
C11 C6 H6 107.7(19) . . ?
C4 C6 H6 106.6(19) . . ?
N4 C22 C23 115.0(2) . . ?
N4 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
N4 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C17 C16 N1 108.9(3) . . ?
C17 C16 H16 125.6 . . ?
N1 C16 H16 125.6 . . ?
C26 C27 C28 121.1(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C6 C4 C3 110.2(2) . . ?
C6 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C6 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C7 C8 C12 109.4(3) . . ?
C7 C8 C9 109.5(3) . . ?
C12 C8 C9 108.5(2) . . ?
C7 C8 H8 111.1(17) . . ?
C12 C8 H8 110.4(17) . . ?
C9 C8 H8 107.8(17) . . ?
C8 C12 C3 111.4(2) . . ?
C8 C12 H12A 109.4 . . ?
C3 C12 H12A 109.4 . . ?
C8 C12 H12B 109.4 . . ?
C3 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C20 C21 N4 106.6(2) . . ?
C20 C21 H21 126.7 . . ?
N4 C21 H21 126.7 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
N1 C15 N2 111.3(3) . . ?
N1 C15 H15 124.3 . . ?
N2 C15 H15 124.3 . . ?
C21 C20 N3 109.6(3) . . ?
C21 C20 H20 125.2 . . ?
N3 C20 H20 125.2 . . ?
C10 C11 C6 110.4(2) . . ?
C10 C11 H11A 109.6 . . ?
C6 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C6 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O3 C13 O4 119.7(3) . . ?
O3 C13 C14 118.6(3) . . ?
O4 C13 C14 121.7(3) . . ?
C27 C28 C23 118.7(3) . . ?
C27 C28 C18 121.9(3) . 4_556 ?
C23 C28 C18 119.3(3) . 4_556 ?
C8 C9 C10 111.3(2) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 H2A 107.5 . . ?
C3 C2 H2A 107.5 . . ?
C1 C2 H2B 107.5 . . ?
C3 C2 H2B 107.5 . . ?
H2A C2 H2B 107.0 . . ?
N3 C19 N4 111.6(2) . . ?
N3 C19 H19 124.2 . . ?
N4 C19 H19 124.2 . . ?
C4 C3 C5 108.3(2) . . ?
C4 C3 C2 114.1(2) . . ?
C5 C3 C2 110.7(2) . . ?
C4 C3 C12 108.2(2) . . ?
C5 C3 C12 108.2(2) . . ?
C2 C3 C12 107.0(2) . . ?
C11 C10 C5 109.1(2) . . ?
C11 C10 C9 107.9(2) . . ?
C5 C10 C9 108.0(2) . . ?
C11 C10 C14 112.6(2) . 2_655 ?
C5 C10 C14 112.5(2) . 2_655 ?
C9 C10 C14 106.5(2) . 2_655 ?
C24 C23 C28 119.2(3) . . ?
C24 C23 C22 121.8(3) . . ?
C28 C23 C22 119.0(2) . . ?
C15 N2 C17 106.9(3) . . ?
C15 N2 C18 126.4(3) . . ?
C17 N2 C18 126.7(3) . . ?
C19 N4 C21 106.5(2) . . ?
C19 N4 C22 125.8(3) . . ?
C21 N4 C22 127.7(2) . . ?
O2 C1 O1 122.0(3) . . ?
O2 C1 C2 120.5(3) . . ?
O1 C1 C2 117.3(2) . . ?
C15 N1 C16 105.8(2) . . ?
C15 N1 Co1 127.4(2) . . ?
C16 N1 Co1 126.0(2) . . ?
C19 N3 C20 105.6(2) . . ?
C19 N3 Co1 134.77(19) . . ?
C20 N3 Co1 119.03(18) . . ?
C10 C5 C3 111.2(2) . . ?
C10 C5 H5A 109.4 . . ?
C3 C5 H5A 109.4 . . ?
C10 C5 H5B 109.4 . . ?
C3 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C1 O1 Co1 109.29(17) . . ?
C13 O4 Co1 100.83(19) . . ?
O1 Co1 O4 141.21(9) . . ?
O1 Co1 N1 106.33(9) . . ?
O4 Co1 N1 96.59(9) . . ?
O1 Co1 N3 95.75(9) . . ?
O4 Co1 N3 106.29(9) . . ?
N1 Co1 N3 108.43(9) . . ?
C13 C14 C10 116.8(2) . 2_645 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.71

_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 978687'

############################ end of crystal data of compound 3a



data_compound3b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H34 Co N4 O5'

_chemical_formula_sum            'C28 H34 Co N4 O5'
_chemical_formula_weight         565.52

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(1)/n


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

_cell_length_a                   13.1976(9)

_cell_length_b                   10.4914(7)
_cell_length_c                   20.3760(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.808(8)
_cell_angle_gamma                90.00

_cell_volume                     2670.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3964
_cell_measurement_theta_min      2.7008

_cell_measurement_theta_max      27.9843

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30

_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188

_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7704
_exptl_absorpt_correction_T_max  0.8862
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'

_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?

_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10448
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0543

_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       25

_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         26.37
_reflns_number_total             5442
_reflns_number_gt                4023
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,

Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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)+(0.0515P)²+0.0567P] 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         5442
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1166

_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.58624(3) 0.25744(3) 0.445670(15) 0.03662(13) Uani 1 1 d . . .
O4 O 0.69902(13) 0.30934(17) 0.55250(8) 0.0473(4) Uani 1 1 d . . .
N2 N 0.30725(15) 0.33560(19) 0.49825(9) 0.0383(5) Uani 1 1 d . . .
O3 O 0.68035(14) 0.11937(16) 0.50720(9) 0.0520(5) Uani 1 1 d . . .
O2 O 0.54447(15) 0.42940(17) 0.38385(9) 0.0501(5) Uani 1 1 d . . .
O1 O 0.68835(14) 0.3260(2) 0.38919(9) 0.0582(5) Uani 1 1 d . . .
C17 C 0.58220(18) 0.4333(2) 0.23078(11) 0.0354(5) Uani 1 1 d . . .
N1 N 0.45902(16) 0.27466(19) 0.48453(10) 0.0407(5) Uani 1 1 d . . .
N4 N 0.43510(19) -0.0193(2) 0.29679(10) 0.0511(6) Uani 1 1 d . . .
C5 C 0.12236(19) 0.3938(2) 0.43116(13) 0.0398(6) Uani 1 1 d . . .
N3 N 0.49581(16) 0.1433(2) 0.36585(10) 0.0434(5) Uani 1 1 d . . .
C23 C 0.40714(18) 0.3717(2) 0.13887(11) 0.0347(5) Uani 1 1 d . . .
C22 C 0.46087(18) 0.4233(2) 0.21264(11) 0.0352(5) Uani 1 1 d . . .
H22A H 0.4319 0.5068 0.2166 0.042 Uiso 1 1 calc R . .
H22B H 0.4442 0.3673 0.2456 0.042 Uiso 1 1 calc R . .
C7 C 0.0509(2) 0.3686(2) 0.30675(14) 0.0506(7) Uani 1 1 d . . .
C1 C 0.39573(19) 0.3709(2) 0.48406(12) 0.0402(6) Uani 1 1 d . . .
H1 H 0.4104 0.4545 0.4749 0.048 Uiso 1 1 calc R . .
C10 C 0.0201(2) 0.3842(2) 0.43426(16) 0.0521(7) Uani 1 1 d . . .
H10 H 0.0088 0.3878 0.4770 0.063 Uiso 1 1 calc R . .
C15 C 0.6226(2) 0.4113(2) 0.36213(12) 0.0405(6) Uani 1 1 d . . .
C28 C 0.71908(19) 0.1920(3) 0.55850(13) 0.0414(6) Uani 1 1 d . . .
C18 C 0.6260(2) 0.3008(3) 0.22399(14) 0.0516(7) Uani 1 1 d . . .
H18A H 0.6100 0.2427 0.2563 0.062 Uiso 1 1 calc R . .
H18B H 0.7032 0.3049 0.2351 0.062 Uiso 1 1 calc R . .
C4 C 0.2161(2) 0.4166(2) 0.49516(13) 0.0454(6) Uani 1 1 d . . .
H4A H 0.2376 0.5052 0.4964 0.054 Uiso 1 1 calc R . .
H4B H 0.1946 0.4007 0.5357 0.054 Uiso 1 1 calc R . .
C16 C 0.6345(2) 0.4913(2) 0.30362(11) 0.0406(6) Uani 1 1 d . . .
H16A H 0.7101 0.5040 0.3109 0.049 Uiso 1 1 calc R . .
H16B H 0.6029 0.5743 0.3051 0.049 Uiso 1 1 calc R . .
C25 C 0.5541(3) 0.4733(3) 0.10472(14) 0.0631(9) Uani 1 1 d . . .
C6 C 0.1367(2) 0.3850(2) 0.36664(13) 0.0445(6) Uani 1 1 d . . .
H6 H 0.2054 0.3902 0.3637 0.053 Uiso 1 1 calc R . .
C21 C 0.4544(2) 0.2417(2) 0.13311(14) 0.0439(6) Uani 1 1 d . . .
H21A H 0.4224 0.2088 0.0865 0.053 Uiso 1 1 calc R . .
H21B H 0.4382 0.1828 0.1651 0.053 Uiso 1 1 calc R . .
C2 C 0.4059(2) 0.1704(3) 0.49853(14) 0.0537(7) Uani 1 1 d . . .
H2 H 0.4311 0.0871 0.5020 0.064 Uiso 1 1 calc R . .
C11 C 0.5185(2) 0.0299(3) 0.34713(13) 0.0509(7) Uani 1 1 d . . .
H11 H 0.5840 -0.0110 0.3663 0.061 Uiso 1 1 calc R . .
C8 C -0.0495(3) 0.3634(3) 0.31153(19) 0.0688(9) Uani 1 1 d . . .
H8 H -0.1078 0.3555 0.2713 0.083 Uiso 1 1 calc R . .
C13 C 0.3553(2) 0.0682(3) 0.28218(13) 0.0526(7) Uani 1 1 d . . .
H13 H 0.2878 0.0612 0.2492 0.063 Uiso 1 1 calc R . .
C12 C 0.3930(2) 0.1669(3) 0.32478(12) 0.0497(7) Uani 1 1 d . . .
H12 H 0.3549 0.2407 0.3262 0.060 Uiso 1 1 calc R . .
C26 C 0.6055(2) 0.5228(3) 0.17815(13) 0.0538(7) Uani 1 1 d . . .
H26A H 0.5779 0.6071 0.1822 0.065 Uiso 1 1 calc R . .
H26B H 0.6823 0.5297 0.1880 0.065 Uiso 1 1 calc R . .
C9 C -0.0666(2) 0.3693(3) 0.3740(2) 0.0712(10) Uani 1 1 d . . .
H9 H -0.1357 0.3635 0.3763 0.085 Uiso 1 1 calc R . .
C19 C 0.5752(2) 0.2517(3) 0.14973(17) 0.0584(8) Uani 1 1 d . . .
C27 C 0.2865(2) 0.3635(3) 0.12689(12) 0.0500(7) Uani 1 1 d . . .
H27A H 0.2757 0.3126 0.1638 0.060 Uiso 1 1 calc R . .
H27B H 0.2605 0.4487 0.1308 0.060 Uiso 1 1 calc R . .
C14 C 0.4316(3) -0.1432(3) 0.26291(15) 0.0721(10) Uani 1 1 d . . .
H14A H 0.3626 -0.1827 0.2565 0.087 Uiso 1 1 calc R . .
H14B H 0.4863 -0.1982 0.2927 0.087 Uiso 1 1 calc R . .
C24 C 0.4337(2) 0.4630(3) 0.08858(12) 0.0528(7) Uani 1 1 d . . .
H24A H 0.4013 0.4325 0.0415 0.063 Uiso 1 1 calc R . .
H24B H 0.4044 0.5465 0.0921 0.063 Uiso 1 1 calc R . .
C3 C 0.3132(2) 0.2056(3) 0.50650(14) 0.0503(7) Uani 1 1 d . . .
H3 H 0.2629 0.1527 0.5158 0.060 Uiso 1 1 calc R . .
C20 C 0.6001(3) 0.3429(4) 0.09872(17) 0.0777(11) Uani 1 1 d . . .
H20A H 0.6770 0.3492 0.1088 0.093 Uiso 1 1 calc R . .
H20B H 0.5691 0.3109 0.0518 0.093 Uiso 1 1 calc R . .
O5 O 0.3657(2) 0.5866(3) 0.33714(13) 0.0872(9) Uani 1 1 d . . .
H19 H 0.606(2) 0.169(3) 0.1478(13) 0.056(8) Uiso 1 1 d . . .
H20 H 0.570(2) 0.525(3) 0.0721(15) 0.067(9) Uiso 1 1 d . . .
H5B H 0.351(3) 0.619(3) 0.370(2) 0.090(14) Uiso 1 1 d . . .
H5A H 0.421(3) 0.553(3) 0.3534(18) 0.091(14) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 

 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 

;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag






Co1 O3 2.0515(17) . ?
Co1 N3 2.062(2) . ?
Co1 N1 2.082(2) . ?
Co1 O1 2.1582(18) . ?
Co1 O2 2.1674(18) . ?
Co1 O4 2.2718(16) . ?
Co1 C28 2.496(2) . ?
Co1 C15 2.502(2) . ?
O4 C28 1.256(3) . ?
N2 C1 1.342(3) . ?
N2 C3 1.374(3) . ?
N2 C4 1.457(3) . ?
O3 C28 1.261(3) . ?
O2 C15 1.260(3) . ?
O1 C15 1.245(3) . ?
C17 C22 1.526(3) . ?
C17 C18 1.529(3) . ?
C17 C26 1.529(3) . ?
C17 C16 1.545(3) . ?
N1 C1 1.308(3) . ?
N1 C2 1.378(3) . ?
N4 C11 1.343(3) . ?
N4 C13 1.356(3) . ?
N4 C14 1.465(3) . ?
C5 C10 1.375(3) . ?
C5 C6 1.390(3) . ?
C5 C4 1.499(3) . ?
N3 C11 1.313(3) . ?
N3 C12 1.367(3) . ?
C23 C21 1.520(3) . ?
C23 C24 1.524(3) . ?
C23 C27 1.533(3) . ?
C23 C22 1.539(3) . ?
C7 C8 1.360(4) . ?
C7 C6 1.382(4) . ?
C7 C14 1.515(4) 2 ?
C10 C9 1.391(4) . ?
C15 C16 1.507(3) . ?
C28 C27 1.508(3) 4_666 ?
C18 C19 1.533(4) . ?
C25 C20 1.517(5) . ?
C25 C24 1.519(4) . ?
C25 C26 1.521(4) . ?
C21 C19 1.523(4) . ?
C2 C3 1.337(4) . ?
C8 C9 1.364(5) . ?
C13 C12 1.339(4) . ?
C19 C20 1.525(5) . ?
C27 C28 1.508(3) 4_565 ?
C14 C7 1.515(4) 2_545 ?

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












O3 Co1 N3 98.87(8) . . ?
O3 Co1 N1 103.44(8) . . ?
N3 Co1 N1 91.01(8) . . ?
O3 Co1 O1 101.65(7) . . ?
N3 Co1 O1 94.30(8) . . ?
N1 Co1 O1 153.20(8) . . ?
O3 Co1 O2 158.96(8) . . ?
N3 Co1 O2 92.92(7) . . ?
N1 Co1 O2 93.65(7) . . ?
O1 Co1 O2 59.89(7) . . ?
O3 Co1 O4 60.21(6) . . ?
N3 Co1 O4 158.23(8) . . ?
N1 Co1 O4 88.53(7) . . ?
O1 Co1 O4 95.87(7) . . ?
O2 Co1 O4 108.83(7) . . ?
O3 Co1 C28 30.23(7) . . ?
N3 Co1 C28 128.52(9) . . ?
N1 Co1 C28 94.97(8) . . ?
O1 Co1 C28 102.05(7) . . ?
O2 Co1 C28 137.36(8) . . ?
O4 Co1 C28 30.09(7) . . ?
O3 Co1 C15 131.32(8) . . ?
N3 Co1 C15 91.56(8) . . ?
N1 Co1 C15 123.90(8) . . ?
O1 Co1 C15 29.84(7) . . ?
O2 Co1 C15 30.25(7) . . ?
O4 Co1 C15 106.70(7) . . ?
C28 Co1 C15 124.91(8) . . ?
C28 O4 Co1 84.89(14) . . ?
C1 N2 C3 106.3(2) . . ?
C1 N2 C4 126.4(2) . . ?
C3 N2 C4 126.7(2) . . ?
C28 O3 Co1 94.79(15) . . ?
C15 O2 Co1 89.70(15) . . ?
C15 O1 Co1 90.54(15) . . ?
C22 C17 C18 108.26(19) . . ?
C22 C17 C26 107.8(2) . . ?
C18 C17 C26 109.1(2) . . ?
C22 C17 C16 111.62(19) . . ?
C18 C17 C16 112.33(19) . . ?
C26 C17 C16 107.67(19) . . ?
C1 N1 C2 104.3(2) . . ?
C1 N1 Co1 130.95(17) . . ?
C2 N1 Co1 122.43(18) . . ?
C11 N4 C13 107.2(2) . . ?
C11 N4 C14 126.5(3) . . ?
C13 N4 C14 126.4(2) . . ?
C10 C5 C6 118.2(2) . . ?
C10 C5 C4 121.2(2) . . ?
C6 C5 C4 120.5(2) . . ?
C11 N3 C12 105.1(2) . . ?
C11 N3 Co1 128.82(17) . . ?
C12 N3 Co1 125.82(19) . . ?
C21 C23 C24 108.8(2) . . ?
C21 C23 C27 111.6(2) . . ?
C24 C23 C27 112.4(2) . . ?
C21 C23 C22 108.63(19) . . ?
C24 C23 C22 107.61(19) . . ?
C27 C23 C22 107.65(18) . . ?
C17 C22 C23 112.21(18) . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 C14 120.7(3) . 2 ?
C6 C7 C14 120.6(3) . 2 ?
N1 C1 N2 112.6(2) . . ?
C5 C10 C9 120.5(3) . . ?
O1 C15 O2 119.0(2) . . ?
O1 C15 C16 121.0(2) . . ?
O2 C15 C16 119.9(2) . . ?
O1 C15 Co1 59.62(13) . . ?
O2 C15 Co1 60.04(13) . . ?
C16 C15 Co1 171.61(16) . . ?
O4 C28 O3 119.7(2) . . ?
O4 C28 C27 120.8(2) . 4_666 ?
O3 C28 C27 119.5(2) . 4_666 ?
O4 C28 Co1 65.02(12) . . ?
O3 C28 Co1 54.98(12) . . ?
C27 C28 Co1 170.89(18) 4_666 . ?
C17 C18 C19 109.7(2) . . ?
N2 C4 C5 112.5(2) . . ?
C15 C16 C17 114.37(19) . . ?
C20 C25 C24 109.6(2) . . ?
C20 C25 C26 108.9(3) . . ?
C24 C25 C26 109.9(2) . . ?
C7 C6 C5 121.4(3) . . ?
C23 C21 C19 110.3(2) . . ?
C3 C2 N1 110.7(2) . . ?
N3 C11 N4 111.2(2) . . ?
C7 C8 C9 121.5(3) . . ?
C12 C13 N4 106.3(2) . . ?
C13 C12 N3 110.2(3) . . ?
C25 C26 C17 110.7(2) . . ?
C8 C9 C10 119.5(3) . . ?
C21 C19 C20 109.4(3) . . ?
C21 C19 C18 109.6(2) . . ?
C20 C19 C18 109.9(2) . . ?
C28 C27 C23 116.2(2) 4_565 . ?
N4 C14 C7 112.2(2) . 2_545 ?
C25 C24 C23 110.5(2) . . ?
C2 C3 N2 106.1(2) . . ?
C25 C20 C19 109.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 978688'

################################## end of crystal data of compound 3b


data_compound4a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H38 Co3 N12 O16'

_chemical_formula_sum            'C30 H38 Co3 N12 O16'
_chemical_formula_weight         999.51

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_

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

_cell_length_a                   9.3717(8)
_cell_length_b                   10.1843(9)
_cell_length_c                   11.7377(11)

_cell_angle_alpha                112.9560(10)
_cell_angle_beta                 108.3580(10)
_cell_angle_gamma                90.6960(10)
_cell_volume                     967.32(15)
_cell_formula_units_Z            1

_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6437
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.98

_exptl_crystal_description       Block
_exptl_crystal_colour            Red

_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             511
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6123
_exptl_absorpt_correction_T_max  0.7726
_exptl_absorpt_process_details   'Bruker SADABs'


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?

_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10121
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0337

_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.99
_reflns_number_total             3781
_reflns_number_gt                3293
_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)+(0.0401P)²+0.3370P] 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         3781
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0802

_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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












Co2 Co 0.83127(3) 0.32521(3) 0.36168(3) 0.02565(10) Uani 1 1 d . . .
O4 O 0.65533(19) 0.44365(19) 0.33507(18) 0.0441(4) Uani 1 1 d . . .
O5 O 0.5683(2) 0.2514(2) 0.3432(2) 0.0536(5) Uani 1 1 d . . .
O6 O 0.16357(19) -0.11447(17) -0.32535(17) 0.0372(4) Uani 1 1 d . . .
O7 O -0.0759(2) -0.15824(19) -0.34927(18) 0.0476(5) Uani 1 1 d . . .
N1 N 0.7785(2) 0.2594(2) 0.14742(18) 0.0335(4) Uani 1 1 d . . .
N3 N 0.9813(2) 0.47294(18) 0.35245(17) 0.0260(4) Uani 1 1 d . . .
N4 N 0.9108(2) 0.41182(19) 0.56721(17) 0.0266(4) Uani 1 1 d . . .
N5 N 0.8704(2) 0.3554(2) 0.63805(18) 0.0318(4) Uani 1 1 d . . .
N6 N 0.9506(2) 0.4315(2) 0.76625(18) 0.0323(4) Uani 1 1 d . . .
N2 N 0.7016(3) 0.2327(3) -0.1094(2) 0.0480(6) Uani 1 1 d . . .
C1 C 0.6741(3) 0.1522(3) 0.0471(2) 0.0459(7) Uani 1 1 d . . .
H1 H 0.6262 0.0846 0.0637 0.055 Uiso 1 1 calc R . .
C2 C 0.6358(3) 0.1396(3) -0.0804(2) 0.0502(7) Uani 1 1 d . . .
H2 H 0.5620 0.0640 -0.1479 0.060 Uiso 1 1 calc R . .
C4 C 0.8459(3) 0.3512(2) 0.1180(2) 0.0301(5) Uani 1 1 d . . .
C5 C 0.9602(2) 0.4649(2) 0.2320(2) 0.0267(5) Uani 1 1 d . . .
C11 C 0.5463(3) 0.3642(3) 0.3282(2) 0.0315(5) Uani 1 1 d . . .
C12 C 0.3883(3) 0.4044(3) 0.2939(2) 0.0382(6) Uani 1 1 d . . .
H12A H 0.3955 0.5071 0.3158 0.046 Uiso 1 1 calc R . .
H12B H 0.3352 0.3833 0.3450 0.046 Uiso 1 1 calc R . .
C13 C 0.3001(3) 0.3201(2) 0.1479(2) 0.0320(5) Uani 1 1 d . . .
C14 C 0.3365(3) 0.3478(3) 0.0537(3) 0.0475(7) Uani 1 1 d . . .
H14 H 0.4181 0.4188 0.0802 0.057 Uiso 1 1 calc R . .
C15 C 0.1784(3) 0.2136(3) 0.1043(3) 0.0429(6) Uani 1 1 d . . .
H15 H 0.1513 0.1916 0.1652 0.051 Uiso 1 1 calc R . .
C16 C 0.0965(3) 0.1392(3) -0.0289(3) 0.0437(6) Uani 1 1 d . . .
H16 H 0.0150 0.0680 -0.0556 0.052 Uiso 1 1 calc R . .
C17 C 0.0397(3) -0.0722(2) -0.3179(2) 0.0299(5) Uani 1 1 d . . .
C18 C 0.0356(3) 0.0882(2) -0.2676(2) 0.0350(5) Uani 1 1 d . . .
H18A H -0.0687 0.1050 -0.2798 0.042 Uiso 1 1 calc R . .
H18B H 0.0724 0.1265 -0.3188 0.042 Uiso 1 1 calc R . .
C19 C 0.1322(3) 0.1676(2) -0.1228(2) 0.0314(5) Uani 1 1 d . . .
C20 C 0.2546(3) 0.2724(3) -0.0796(3) 0.0451(6) Uani 1 1 d . . .
H20 H 0.2827 0.2930 -0.1408 0.054 Uiso 1 1 calc R . .
C3 C 0.8089(3) 0.3377(3) -0.0106(2) 0.0399(6) Uani 1 1 d . . .
H3 H 0.8596 0.4027 -0.0279 0.048 Uiso 1 1 calc R . .
Co1 Co 0.5000 0.0000 0.5000 0.02577(12) Uani 1 2 d S . .
O1 O 0.63061(19) -0.08442(18) 0.62715(16) 0.0393(4) Uani 1 1 d . . .
H1A H 0.5894 -0.1361 0.6419 0.047 Uiso 1 1 d R . .
H1B H 0.7064 -0.1063 0.6369 0.047 Uiso 1 1 d R . .
O2 O 0.6449(2) -0.03857(19) 0.39020(19) 0.0459(5) Uani 1 1 d . . .
H2A H 0.6889 0.0090 0.3713 0.055 Uiso 1 1 d R . .
H2B H 0.6818 -0.1153 0.3736 0.055 Uiso 1 1 d R . .
O3 O 0.61434(19) 0.20380(17) 0.62945(15) 0.0377(4) Uani 1 1 d . . .
H3B H 0.6818 0.2361 0.6160 0.045 Uiso 1 1 d R . .
H3A H 0.6531 0.2104 0.7200 0.045 Uiso 1 1 d R . .
O8 O 0.2391(2) 0.28304(19) 0.62468(19) 0.0498(5) Uani 1 1 d . . .
H8A H 0.2920 0.3662 0.6457 0.060 Uiso 1 1 d R . .
H8B H 0.1841 0.2694 0.5508 0.060 Uiso 1 1 d R . .



_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2

_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag






Co2 O6 2.0229(16) 2_655 ?
Co2 O4 2.0711(18) . ?
Co2 N4 2.0845(17) . ?
Co2 N3 2.1032(18) . ?
Co2 N1 2.2164(18) . ?
O4 C11 1.257(3) . ?
O5 C11 1.238(3) . ?
O6 C17 1.259(3) . ?
O6 Co2 2.0229(16) 2_655 ?
O7 C17 1.246(3) . ?
N1 C4 1.329(3) . ?
N1 C1 1.335(3) . ?
N3 C5 1.333(3) . ?
N3 N4 1.341(2) 2_766 ?
N4 N5 1.315(2) . ?
N4 N3 1.341(2) 2_766 ?
N5 N6 1.339(3) . ?
N6 C5 1.328(3) 2_766 ?
N2 C2 1.329(3) . ?
N2 C3 1.331(3) . ?
C1 C2 1.377(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C4 C3 1.387(3) . ?
C4 C5 1.462(3) . ?
C5 N6 1.328(3) 2_766 ?
C11 C12 1.514(3) . ?
C12 C13 1.517(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.378(3) . ?
C13 C15 1.381(3) . ?
C14 C20 1.384(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9300 . ?
C16 C19 1.374(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.511(3) . ?
C18 C19 1.518(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.377(3) . ?
C20 H20 0.9300 . ?
C3 H3 0.9300 . ?
Co1 O3 2.0555(15) 2_656 ?
Co1 O3 2.0555(15) . ?
Co1 O1 2.0834(16) . ?
Co1 O1 2.0834(16) 2_656 ?
Co1 O2 2.0926(17) . ?
Co1 O2 2.0926(16) 2_656 ?
O1 H1A 0.7513 . ?
O1 H1B 0.7347 . ?
O2 H2A 0.7685 . ?
O2 H2B 0.8356 . ?
O3 H3B 0.7945 . ?
O3 H3A 0.9827 . ?
O8 H8A 0.8796 . ?
O8 H8B 0.8123 . ?

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












O6 Co2 O4 132.99(7) 2_655 . ?
O6 Co2 N4 98.70(7) 2_655 . ?
O4 Co2 N4 98.16(7) . . ?
O6 Co2 N3 129.90(7) 2_655 . ?
O4 Co2 N3 91.89(7) . . ?
N4 Co2 N3 94.41(7) . . ?
O6 Co2 N1 87.06(7) 2_655 . ?
O4 Co2 N1 83.33(7) . . ?
N4 Co2 N1 170.28(7) . . ?
N3 Co2 N1 75.92(7) . . ?
C11 O4 Co2 101.72(15) . . ?
C17 O6 Co2 114.60(14) . 2_655 ?
C4 N1 C1 116.9(2) . . ?
C4 N1 Co2 114.33(14) . . ?
C1 N1 Co2 128.08(17) . . ?
C5 N3 N4 104.21(17) . 2_766 ?
C5 N3 Co2 115.40(14) . . ?
N4 N3 Co2 140.02(14) 2_766 . ?
N5 N4 N3 109.28(17) . 2_766 ?
N5 N4 Co2 125.02(13) . . ?
N3 N4 Co2 125.53(13) 2_766 . ?
N4 N5 N6 109.88(17) . . ?
C5 N6 N5 104.08(17) 2_766 . ?
C2 N2 C3 117.4(2) . . ?
N1 C1 C2 121.3(2) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
N2 C2 C1 121.7(2) . . ?
N2 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
N1 C4 C3 121.8(2) . . ?
N1 C4 C5 114.12(19) . . ?
C3 C4 C5 124.1(2) . . ?
N6 C5 N3 112.54(18) 2_766 . ?
N6 C5 C4 128.18(19) 2_766 . ?
N3 C5 C4 119.27(19) . . ?
O5 C11 O4 119.8(2) . . ?
O5 C11 C12 121.1(2) . . ?
O4 C11 C12 119.0(2) . . ?
C11 C12 C13 110.00(19) . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C15 117.4(2) . . ?
C14 C13 C12 121.5(2) . . ?
C15 C13 C12 121.1(2) . . ?
C13 C14 C20 121.5(2) . . ?
C13 C14 H14 119.2 . . ?
C20 C14 H14 119.2 . . ?
C13 C15 C16 120.8(2) . . ?
C13 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C19 C16 C15 121.8(2) . . ?
C19 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
O7 C17 O6 121.9(2) . . ?
O7 C17 C18 120.4(2) . . ?
O6 C17 C18 117.7(2) . . ?
C17 C18 C19 111.85(19) . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C16 C19 C20 117.4(2) . . ?
C16 C19 C18 120.3(2) . . ?
C20 C19 C18 122.2(2) . . ?
C19 C20 C14 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C14 C20 H20 119.5 . . ?
N2 C3 C4 120.8(2) . . ?
N2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
O3 Co1 O3 180.000(1) 2_656 . ?
O3 Co1 O1 89.83(7) 2_656 . ?
O3 Co1 O1 90.17(7) . . ?
O3 Co1 O1 90.17(7) 2_656 2_656 ?
O3 Co1 O1 89.83(7) . 2_656 ?
O1 Co1 O1 179.999(1) . 2_656 ?
O3 Co1 O2 86.18(7) 2_656 . ?
O3 Co1 O2 93.82(7) . . ?
O1 Co1 O2 93.27(7) . . ?
O1 Co1 O2 86.73(7) 2_656 . ?
O3 Co1 O2 93.82(7) 2_656 2_656 ?
O3 Co1 O2 86.18(7) . 2_656 ?
O1 Co1 O2 86.73(7) . 2_656 ?
O1 Co1 O2 93.27(7) 2_656 2_656 ?
O2 Co1 O2 180.0 . 2_656 ?
Co1 O1 H1A 117.4 . . ?
Co1 O1 H1B 132.4 . . ?
H1A O1 H1B 102.5 . . ?
Co1 O2 H2A 134.2 . . ?
Co1 O2 H2B 118.9 . . ?
H2A O2 H2B 105.5 . . ?
Co1 O3 H3B 118.7 . . ?
Co1 O3 H3A 110.3 . . ?
H3B O3 H3A 108.2 . . ?
H8A O8 H8B 98.5 . . ?

loop_
_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A

O8 H8B O7 0.81 2.07 2.835(3) 157.3 2
O8 H8A O4 0.88 1.90 2.750(2) 162.0 2_666
O2 H2B O8 0.84 1.88 2.694(2) 166.0 2_656
O2 H2A O6 0.77 2.06 2.820(2) 169.9 2_655
O1 H1B O7 0.73 2.09 2.818(3) 173.7 1_656
O1 H1A O5 0.75 1.97 2.699(3) 163.9 2_656


_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.229

_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 978689'

######################################### end of crystal data of compound 4a


data_compound4b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H13 Co2 N5 O5'
_chemical_formula_sum            'C16 H13 Co2 N5 O5'

_chemical_formula_weight         473.17

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(1)/n

loop_
_symmetry_equiv_pos_as_xyz

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

_cell_length_a                   8.9732(4)
_cell_length_b                   20.4712(9)
_cell_length_c                   10.4084(5)

_cell_angle_alpha                90.00
_cell_angle_beta                 102.998(5)
_cell_angle_gamma                90.00
_cell_volume                     1862.95(15)
_cell_formula_units_Z            4

_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3275
_cell_measurement_theta_min      2.7068
_cell_measurement_theta_max      28.8869

_exptl_crystal_description       Block

_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.687

_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    1.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6114

_exptl_absorpt_correction_T_max  0.8390
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)

Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'

_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            6528
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24

_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         24.71
_reflns_number_total             3170

_reflns_number_gt                2633
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)

(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)

;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_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)+(0.0413P)²+2.6500P] 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         3170
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565

_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109

_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 -0.15185(6) 0.15328(3) 0.31825(6) 0.02206(18) Uani 1 1 d . . .
Co2 Co -0.36779(7) 0.26718(3) 0.10106(6) 0.02319(18) Uani 1 1 d . . .
O3 O -0.2818(4) 0.18091(15) 0.1524(3) 0.0390(9) Uani 1 1 d . . .
N1 N -0.2166(4) 0.05302(17) 0.2791(4) 0.0259(9) Uani 1 1 d . . .
C16 C -0.1446(5) 0.3580(2) 0.3294(4) 0.0220(10) Uani 1 1 d . . .
O1 O 0.0662(4) 0.12726(16) 0.3326(4) 0.0389(9) Uani 1 1 d . . .
C14 C -0.1938(5) 0.4244(2) 0.2881(4) 0.0218(9) Uani 1 1 d . . .
C12 C -0.3585(5) 0.0382(2) 0.2107(5) 0.0294(11) Uani 1 1 d . . .
H12 H -0.4277 0.0722 0.1858 0.035 Uiso 1 1 calc R . .
C13 C -0.0935(5) 0.4758(2) 0.3241(5) 0.0277(10) Uani 1 1 d . . .
H13 H 0.0058 0.4682 0.3717 0.033 Uiso 1 1 calc R . .
C5 C 0.2970(5) -0.0275(2) 0.3331(5) 0.0325(11) Uani 1 1 d . . .
H5 H 0.3371 -0.0335 0.4229 0.039 Uiso 1 1 calc R . .
C15 C -0.3400(5) 0.4387(2) 0.2148(5) 0.0340(12) Uani 1 1 d . . .
H15 H -0.4100 0.4054 0.1860 0.041 Uiso 1 1 calc R . .
C3 C 0.1956(5) -0.0723(3) 0.1192(5) 0.0358(12) Uani 1 1 d . . .
H3 H 0.1651 -0.1078 0.0638 0.043 Uiso 1 1 calc R . .
C6 C 0.2794(5) 0.0353(2) 0.2837(5) 0.0336(12) Uani 1 1 d . . .
C1 C 0.1796(5) -0.0095(3) 0.0680(5) 0.0410(13) Uani 1 1 d . . .
H1 H 0.1405 -0.0033 -0.0218 0.049 Uiso 1 1 calc R . .
C2 C 0.2212(5) 0.0439(3) 0.1490(5) 0.0388(12) Uani 1 1 d . . .
H2 H 0.2103 0.0858 0.1135 0.047 Uiso 1 1 calc R . .
C8 C 0.1968(5) 0.1347(2) 0.4016(5) 0.0283(11) Uani 1 1 d . . .
C11 C -0.1205(6) 0.0030(2) 0.3145(5) 0.0358(12) Uani 1 1 d . . .
H11 H -0.0217 0.0121 0.3615 0.043 Uiso 1 1 calc R . .
C7 C 0.3254(5) 0.0937(3) 0.3728(6) 0.0459(14) Uani 1 1 d . . .
H7A H 0.3870 0.0782 0.4560 0.055 Uiso 1 1 calc R . .
H7B H 0.3899 0.1216 0.3331 0.055 Uiso 1 1 calc R . .
C4 C 0.2567(5) -0.0827(2) 0.2526(5) 0.0329(11) Uani 1 1 d . . .
N4 N -0.0148(4) 0.28218(17) 0.4399(4) 0.0262(9) Uani 1 1 d . . .
N3 N -0.2040(4) 0.30194(17) 0.2747(3) 0.0238(8) Uani 1 1 d . . .
N2 N -0.1197(4) 0.25504(17) 0.3466(3) 0.0253(9) Uani 1 1 d . . .
N5 N -0.0266(4) 0.34693(16) 0.4323(4) 0.0250(8) Uani 1 1 d . . .
O2 O 0.2346(4) 0.17289(18) 0.4972(3) 0.0418(9) Uani 1 1 d . . .
C10 C 0.1715(6) -0.1664(2) 0.3947(5) 0.0345(12) Uani 1 1 d . . .
C9 C 0.2819(6) -0.1511(2) 0.3072(5) 0.0405(13) Uani 1 1 d . . .
H9A H 0.3862 -0.1553 0.3580 0.049 Uiso 1 1 calc R . .
H9B H 0.2671 -0.1821 0.2350 0.049 Uiso 1 1 calc R . .
O4 O 0.0504(4) -0.19608(18) 0.3433(4) 0.0433(9) Uani 1 1 d . . .
O5 O 0.2081(5) -0.14466(18) 0.5083(4) 0.0545(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 O3 1.938(3) . ?
Co1 O5 1.989(4) 3_556 ?
Co1 O1 2.001(3) . ?
Co1 N2 2.115(4) . ?
Co1 N1 2.147(4) . ?
Co2 O3 1.953(3) . ?
Co2 O2 1.991(3) 4_565 ?
Co2 O4 2.003(4) 2_455 ?
Co2 N4 2.140(3) 4_565 ?
Co2 N3 2.177(3) . ?
N1 C11 1.335(6) . ?
N1 C12 1.346(5) . ?
C16 N3 1.338(5) . ?
C16 N5 1.345(5) . ?
C16 C14 1.464(6) . ?
O1 C8 1.238(5) . ?
C14 C13 1.381(6) . ?
C14 C15 1.392(6) . ?
C12 C13 1.369(6) 2_445 ?
C13 C12 1.369(6) 2_455 ?
C5 C6 1.381(7) . ?
C5 C4 1.404(7) . ?
C15 C11 1.380(7) 2_455 ?
C3 C1 1.388(7) . ?
C3 C4 1.389(6) . ?
C6 C2 1.393(7) . ?
C6 C7 1.512(7) . ?
C1 C2 1.379(7) . ?
C8 O2 1.251(5) . ?
C8 C7 1.511(6) . ?
C11 C15 1.380(7) 2_445 ?
C4 C9 1.509(7) . ?
N4 N2 1.314(5) . ?
N4 N5 1.331(5) . ?
N4 Co2 2.140(3) 4_666 ?
N3 N2 1.341(5) . ?
O2 Co2 1.991(3) 4_666 ?
C10 O5 1.237(6) . ?
C10 O4 1.255(6) . ?
C10 C9 1.522(7) . ?
O4 Co2 2.003(4) 2_445 ?
O5 Co1 1.989(4) 3_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








O3 Co1 O5 127.60(17) . 3_556 ?
O3 Co1 O1 121.77(16) . . ?
O5 Co1 O1 110.62(17) 3_556 . ?
O3 Co1 N2 82.68(13) . . ?
O5 Co1 N2 90.87(15) 3_556 . ?
O1 Co1 N2 98.71(14) . . ?
O3 Co1 N1 91.55(13) . . ?
O5 Co1 N1 88.54(15) 3_556 . ?
O1 Co1 N1 88.74(14) . . ?
N2 Co1 N1 172.23(13) . . ?
O3 Co2 O2 120.24(16) . 4_565 ?
O3 Co2 O4 123.98(16) . 2_455 ?
O2 Co2 O4 115.65(15) 4_565 2_455 ?
O3 Co2 N4 85.62(13) . 4_565 ?
O2 Co2 N4 98.27(14) 4_565 4_565 ?
O4 Co2 N4 90.20(14) 2_455 4_565 ?
O3 Co2 N3 85.24(13) . . ?
O2 Co2 N3 86.64(14) 4_565 . ?
O4 Co2 N3 94.65(14) 2_455 . ?
N4 Co2 N3 170.85(13) 4_565 . ?
Co1 O3 Co2 129.00(17) . . ?
C11 N1 C12 116.6(4) . . ?
C11 N1 Co1 123.4(3) . . ?
C12 N1 Co1 120.0(3) . . ?
N3 C16 N5 111.2(4) . . ?
N3 C16 C14 127.4(4) . . ?
N5 C16 C14 121.5(4) . . ?
C8 O1 Co1 142.4(3) . . ?
C13 C14 C15 117.7(4) . . ?
C13 C14 C16 119.5(4) . . ?
C15 C14 C16 122.7(4) . . ?
N1 C12 C13 123.7(4) . 2_445 ?
C12 C13 C14 119.4(4) 2_455 . ?
C6 C5 C4 122.2(4) . . ?
C11 C15 C14 119.0(4) 2_455 . ?
C1 C3 C4 120.6(5) . . ?
C5 C6 C2 118.6(5) . . ?
C5 C6 C7 121.0(4) . . ?
C2 C6 C7 120.4(5) . . ?
C2 C1 C3 120.6(5) . . ?
C1 C2 C6 120.3(5) . . ?
O1 C8 O2 126.2(4) . . ?
O1 C8 C7 118.8(4) . . ?
O2 C8 C7 115.0(4) . . ?
N1 C11 C15 123.5(4) . 2_445 ?
C8 C7 C6 116.5(4) . . ?
C3 C4 C5 117.7(5) . . ?
C3 C4 C9 120.7(5) . . ?
C5 C4 C9 121.6(4) . . ?
N2 N4 N5 110.1(3) . . ?
N2 N4 Co2 126.3(3) . 4_666 ?
N5 N4 Co2 122.9(3) . 4_666 ?
C16 N3 N2 104.8(3) . . ?
C16 N3 Co2 139.8(3) . . ?
N2 N3 Co2 114.8(3) . . ?
N4 N2 N3 109.3(3) . . ?
N4 N2 Co1 124.9(3) . . ?
N3 N2 Co1 125.8(3) . . ?
N4 N5 C16 104.7(3) . . ?
C8 O2 Co2 137.8(3) . 4_666 ?
O5 C10 O4 126.8(5) . . ?
O5 C10 C9 115.4(5) . . ?
O4 C10 C9 117.6(5) . . ?
C4 C9 C10 110.7(4) . . ?
C10 O4 Co2 138.2(3) . 2_445 ?
C10 O5 Co1 140.3(4) . 3_556 ?


_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.302

_refine_diff_density_rms         0.089


################################## end of crystal data of compound 4b













_database_code_depnum_ccdc_archive 'CCDC 978690'
