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

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 1016482'
_audit_update_record             
;
2014-07-28 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H37 Co N6 O6'

_chemical_formula_sum            'C42 H37 Co N6 O6'
_chemical_formula_weight         780.71

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'
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'
H H 0.0000 0.0000 '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                   10.411(2)
_cell_length_b                   14.051(3)
_cell_length_c                   15.034(3)

_cell_angle_alpha                115.27(3)
_cell_angle_beta                 92.53(3)
_cell_angle_gamma                110.65(3)
_cell_volume                     1811.1(6)
_cell_formula_units_Z            2

_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7400
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      26.37

_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    1.432

_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8150

_exptl_absorpt_correction_T_max  0.9008
_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         '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            12306
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13

_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         26.37

_reflns_number_total             7400
_reflns_number_gt                5721
_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)+(0.0658P)²+0.6782P] 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         7400
_refine_ls_number_parameters     508

_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.046

_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_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 0.40783(4) 0.02398(3) 0.83037(3) 0.03070(13) Uani 1 1 d . . .
O1 O 0.5162(2) 0.21624(17) 0.87272(14) 0.0401(5) Uani 1 1 d . . .
O2 O 0.4060(2) 0.14662(16) 0.96636(14) 0.0374(5) Uani 1 1 d . . .
O3 O 1.34611(19) 0.97554(17) 1.68424(14) 0.0381(5) Uani 1 1 d . . .
O4 O 1.1725(2) 0.98638(19) 1.75887(15) 0.0435(5) Uani 1 1 d . . .
O9 O 0.88732(19) 0.77581(17) 1.29213(14) 0.0379(5) Uani 1 1 d . . .
O10 O 0.6488(2) 0.68092(16) 1.27779(15) 0.0394(5) Uani 1 1 d . . .
N1 N 0.3192(2) -0.1440(2) 0.81446(16) 0.0310(5) Uani 1 1 d . . .
N2 N 0.2746(3) -0.4195(2) 0.6102(2) 0.0487(7) Uani 1 1 d . . .
N3 N 0.8001(3) -0.1188(2) 0.8988(2) 0.0419(6) Uani 1 1 d . . .
N4 N 0.6099(2) 0.0239(2) 0.83395(17) 0.0327(5) Uani 1 1 d . . .
C1 C 0.4782(3) 0.2330(2) 0.9538(2) 0.0315(6) Uani 1 1 d . . .
C3 C 1.1226(3) 0.9043(2) 1.5791(2) 0.0299(6) Uani 1 1 d . . .
C4 C 1.2166(3) 0.9584(2) 1.6805(2) 0.0334(6) Uani 1 1 d . . .
C5 C 0.2741(3) -0.3425(2) 0.7035(2) 0.0333(6) Uani 1 1 d . . .
C9 C 1.0915(3) 0.8176(3) 1.3983(2) 0.0358(7) Uani 1 1 d . . .
H9 H 1.1261 0.7893 1.3411 0.043 Uiso 1 1 calc R . .
C10 C 0.3184(3) -0.2266(2) 0.7270(2) 0.0317(6) Uani 1 1 d . . .
H10 H 0.3494 -0.2059 0.6781 0.038 Uiso 1 1 calc R . .
C11 C 0.9563(3) 0.8135(2) 1.3889(2) 0.0310(6) Uani 1 1 d . . .
C12 C 0.6101(3) 0.5752(2) 1.1953(2) 0.0334(6) Uani 1 1 d . . .
C13 C 1.1740(3) 0.8639(3) 1.4929(2) 0.0349(7) Uani 1 1 d . . .
H13 H 1.2654 0.8682 1.4993 0.042 Uiso 1 1 calc R . .
C17 C 0.6468(3) -0.0379(2) 0.8679(2) 0.0316(6) Uani 1 1 d . . .
H17 H 0.5849 -0.0735 0.8981 0.038 Uiso 1 1 calc R . .
C20 C 0.5189(3) 0.3520(2) 1.0366(2) 0.0316(6) Uani 1 1 d . . .
C23 C 0.7719(3) -0.0532(2) 0.8614(2) 0.0332(6) Uani 1 1 d . . .
C25 C 0.2742(3) -0.1738(3) 0.8847(2) 0.0385(7) Uani 1 1 d . . .
H25 H 0.2723 -0.1174 0.9459 0.046 Uiso 1 1 calc R . .
C29 C 0.7538(3) 0.7765(2) 1.2777(2) 0.0376(7) Uani 1 1 d . . .
H29A H 0.7543 0.8468 1.3311 0.045 Uiso 1 1 calc R . .
H29B H 0.7327 0.7756 1.2138 0.045 Uiso 1 1 calc R . .
C31 C 0.9015(3) 0.8469(3) 1.4732(2) 0.0392(7) Uani 1 1 d . . .
H31 H 0.8084 0.8385 1.4666 0.047 Uiso 1 1 calc R . .
C34 C 0.8900(3) -0.1780(3) 0.8600(2) 0.0427(7) Uani 1 1 d . . .
H34A H 0.8909 -0.2225 0.8946 0.051 Uiso 1 1 calc R . .
H34B H 0.9854 -0.1206 0.8768 0.051 Uiso 1 1 calc R . .
C35 C 0.8489(3) -0.2585(2) 0.7469(2) 0.0356(6) Uani 1 1 d . . .
C39 C 0.6691(3) 0.5545(3) 1.1127(2) 0.0443(8) Uani 1 1 d . . .
H39 H 0.7409 0.6149 1.1099 0.053 Uiso 1 1 calc R . .
C41 C 0.4617(3) 0.3746(3) 1.1207(2) 0.0456(8) Uani 1 1 d . . .
H41 H 0.3924 0.3138 1.1245 0.055 Uiso 1 1 calc R . .
C42 C 0.5048(3) 0.4845(3) 1.1986(2) 0.0452(8) Uani 1 1 d . . .
H42 H 0.4631 0.4979 1.2537 0.054 Uiso 1 1 calc R . .
C45 C 0.2309(3) -0.2850(3) 0.8692(2) 0.0435(8) Uani 1 1 d . . .
H45 H 0.2010 -0.3027 0.9197 0.052 Uiso 1 1 calc R . .
C46 C 0.7918(4) -0.3938(3) 0.5365(2) 0.0438(8) Uani 1 1 d . . .
C48 C 0.9851(3) 0.8927(3) 1.5672(2) 0.0379(7) Uani 1 1 d . . .
H48 H 0.9481 0.9164 1.6240 0.045 Uiso 1 1 calc R . .
C53 C 0.2314(3) -0.3702(3) 0.7793(2) 0.0410(7) Uani 1 1 d . . .
H53 H 0.2036 -0.4454 0.7690 0.049 Uiso 1 1 calc R . .
C62 C 0.7183(3) -0.2974(3) 0.6862(2) 0.0448(8) Uani 1 1 d . . .
H62 H 0.6480 -0.2787 0.7156 0.054 Uiso 1 1 calc R . .
C63 C 0.8616(3) -0.0012(3) 0.8139(3) 0.0457(8) Uani 1 1 d . . .
H63 H 0.9460 -0.0093 0.8065 0.055 Uiso 1 1 calc R . .
C67 C 0.6911(3) -0.3632(3) 0.5831(3) 0.0484(8) Uani 1 1 d . . .
H67 H 0.6029 -0.3875 0.5440 0.058 Uiso 1 1 calc R . .
C70 C 0.9470(3) -0.2923(3) 0.7001(2) 0.0465(8) Uani 1 1 d . . .
H70 H 1.0348 -0.2692 0.7391 0.056 Uiso 1 1 calc R . .
C73 C 0.8231(4) 0.0622(3) 0.7782(3) 0.0526(9) Uani 1 1 d . . .
H73 H 0.8818 0.0972 0.7461 0.063 Uiso 1 1 calc R . .
C76 C 0.6994(3) 0.0745(3) 0.7894(2) 0.0453(8) Uani 1 1 d . . .
H76 H 0.6763 0.1189 0.7655 0.054 Uiso 1 1 calc R . .
C78 C 0.9192(4) -0.3592(3) 0.5974(3) 0.0506(8) Uani 1 1 d . . .
H78 H 0.9876 -0.3816 0.5685 0.061 Uiso 1 1 calc R . .
C81 C 0.2319(4) -0.5407(3) 0.5761(3) 0.0565(9) Uani 1 1 d . . .
H81A H 0.1456 -0.5703 0.5962 0.068 Uiso 1 1 calc R . .
H81B H 0.3042 -0.5523 0.6078 0.068 Uiso 1 1 calc R . .
C83 C 0.6211(3) 0.4436(3) 1.0339(2) 0.0431(8) Uani 1 1 d . . .
H83 H 0.6593 0.4306 0.9772 0.052 Uiso 1 1 calc R . .
C56 C 0.5409(3) 0.8607(3) 0.4747(2) 0.0407(7) Uani 1 1 d . . .
H56 H 0.6153 0.9335 0.5055 0.049 Uiso 1 1 calc R . .
N10 N 0.2774(3) 0.6609(2) 0.2367(2) 0.0428(7) Uani 1 1 d . . .
N12 N 0.3980(3) 0.6942(2) 0.48583(19) 0.0461(7) Uani 1 1 d . . .
C22 C 0.3566(3) 0.7057(3) 0.3332(2) 0.0334(6) Uani 1 1 d . . .
C32 C 0.4677(3) 0.8149(3) 0.3778(2) 0.0373(7) Uani 1 1 d . . .
H32 H 0.4918 0.8562 0.3421 0.045 Uiso 1 1 calc R . .
C43 C 0.3263(3) 0.6494(3) 0.3911(2) 0.0397(7) Uani 1 1 d . . .
H43 H 0.2521 0.5767 0.3626 0.048 Uiso 1 1 calc R . .
C44 C 0.0802(3) 0.5236(3) 0.0901(2) 0.0410(7) Uani 1 1 d . . .
C50 C 0.5032(3) 0.7979(3) 0.5260(2) 0.0464(8) Uani 1 1 d . . .
H50 H 0.5538 0.8297 0.5917 0.056 Uiso 1 1 calc R . .
C59 C 0.1633(3) 0.5478(3) 0.1879(2) 0.0507(8) Uani 1 1 d . . .
H59A H 0.1008 0.5416 0.2331 0.061 Uiso 1 1 calc R . .
H59B H 0.2011 0.4902 0.1743 0.061 Uiso 1 1 calc R . .
C60 C 0.0362(3) 0.4179(3) 0.0056(2) 0.0466(8) Uani 1 1 d . . .
H60 H 0.0596 0.3610 0.0085 0.056 Uiso 1 1 calc R . .
C66 C 0.0418(4) 0.6056(3) 0.0832(2) 0.0503(8) Uani 1 1 d . . .
H66 H 0.0691 0.6775 0.1395 0.060 Uiso 1 1 calc R . .
H10N H 0.317(3) 0.684(3) 0.206(2) 0.039(10) Uiso 1 1 d . . .
H3N H 0.743(4) -0.141(3) 0.935(3) 0.060(11) Uiso 1 1 d . . .
H2N H 0.308(3) -0.386(3) 0.577(2) 0.036(8) 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 1.998(2) 1_444 ?
Co1 O2 2.042(2) . ?
Co1 N4 2.103(2) . ?
Co1 N1 2.108(2) . ?
Co1 O1 2.301(2) . ?
Co1 O4 2.410(2) 1_444 ?
O1 C1 1.249(3) . ?
O2 C1 1.280(3) . ?
O3 C4 1.277(3) . ?
O3 Co1 1.998(2) 1_666 ?
O4 C4 1.239(3) . ?
O9 C11 1.377(3) . ?
O9 C29 1.401(3) . ?
O10 C12 1.367(3) . ?
O10 C29 1.401(3) . ?
N1 C10 1.329(3) . ?
N1 C25 1.340(4) . ?
N2 C5 1.359(4) . ?
N2 C81 1.436(4) . ?
N2 H2N 0.83(3) . ?
N3 C23 1.367(4) . ?
N3 C34 1.446(4) . ?
N3 H3N 0.89(4) . ?
N4 C17 1.326(4) . ?
N4 C76 1.348(4) . ?
C1 C20 1.485(4) . ?
C3 C48 1.377(4) . ?
C3 C13 1.390(4) . ?
C3 C4 1.488(4) . ?
C5 C53 1.395(4) . ?
C5 C10 1.399(4) . ?
C9 C13 1.376(4) . ?
C9 C11 1.386(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C31 1.377(4) . ?
C12 C39 1.375(4) . ?
C12 C42 1.380(4) . ?
C13 H13 0.9300 . ?
C17 C23 1.394(4) . ?
C17 H17 0.9300 . ?
C20 C83 1.368(4) . ?
C20 C41 1.382(4) . ?
C23 C63 1.392(4) . ?
C25 C45 1.370(4) . ?
C25 H25 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C31 C48 1.374(4) . ?
C31 H31 0.9300 . ?
C34 C35 1.518(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C70 1.372(4) . ?
C35 C62 1.387(4) . ?
C39 C83 1.381(4) . ?
C39 H39 0.9300 . ?
C41 C42 1.370(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C45 C53 1.372(4) . ?
C45 H45 0.9300 . ?
C46 C78 1.376(5) . ?
C46 C67 1.379(5) . ?
C46 C81 1.498(4) 2_646 ?
C48 H48 0.9300 . ?
C53 H53 0.9300 . ?
C62 C67 1.374(4) . ?
C62 H62 0.9300 . ?
C63 C73 1.373(5) . ?
C63 H63 0.9300 . ?
C67 H67 0.9300 . ?
C70 C78 1.370(5) . ?
C70 H70 0.9300 . ?
C73 C76 1.367(4) . ?
C73 H73 0.9300 . ?
C76 H76 0.9300 . ?
C78 H78 0.9300 . ?
C81 C46 1.498(4) 2_646 ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C83 H83 0.9300 . ?
C56 C32 1.368(4) . ?
C56 C50 1.375(5) . ?
C56 H56 0.9300 . ?
N10 C22 1.389(4) . ?
N10 C59 1.440(4) . ?
N10 H10N 0.74(3) . ?
N12 C50 1.323(4) . ?
N12 C43 1.339(4) . ?
C22 C43 1.385(4) . ?
C22 C32 1.394(4) . ?
C32 H32 0.9300 . ?
C43 H43 0.9300 . ?
C44 C60 1.374(4) . ?
C44 C66 1.386(5) . ?
C44 C59 1.510(4) . ?
C50 H50 0.9300 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C66 1.375(5) 2_565 ?
C60 H60 0.9300 . ?
C66 C60 1.375(5) 2_565 ?
C66 H66 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 O2 137.34(9) 1_444 . ?
O3 Co1 N4 100.20(9) 1_444 . ?
O2 Co1 N4 109.58(9) . . ?
O3 Co1 N1 95.59(9) 1_444 . ?
O2 Co1 N1 112.91(9) . . ?
N4 Co1 N1 91.58(10) . . ?
O3 Co1 O1 92.91(9) 1_444 . ?
O2 Co1 O1 60.12(8) . . ?
N4 Co1 O1 86.71(9) . . ?
N1 Co1 O1 171.49(8) . . ?
O3 Co1 O4 58.56(8) 1_444 1_444 ?
O2 Co1 O4 91.22(9) . 1_444 ?
N4 Co1 O4 158.17(8) . 1_444 ?
N1 Co1 O4 86.08(9) . 1_444 ?
O1 Co1 O4 98.58(9) . 1_444 ?
C1 O1 Co1 84.60(17) . . ?
C1 O2 Co1 95.56(16) . . ?
C4 O3 Co1 99.04(17) . 1_666 ?
C11 O9 C29 118.2(2) . . ?
C12 O10 C29 118.0(2) . . ?
C10 N1 C25 117.8(3) . . ?
C10 N1 Co1 114.90(18) . . ?
C25 N1 Co1 127.1(2) . . ?
C5 N2 C81 124.7(3) . . ?
C5 N2 H2N 111(2) . . ?
C81 N2 H2N 124(2) . . ?
C23 N3 C34 122.3(3) . . ?
C23 N3 H3N 117(2) . . ?
C34 N3 H3N 119(2) . . ?
C17 N4 C76 117.5(2) . . ?
C17 N4 Co1 121.43(18) . . ?
C76 N4 Co1 120.5(2) . . ?
O1 C1 O2 119.7(3) . . ?
O1 C1 C20 120.7(3) . . ?
O2 C1 C20 119.6(2) . . ?
C48 C3 C13 118.3(3) . . ?
C48 C3 C4 122.1(2) . . ?
C13 C3 C4 119.5(3) . . ?
O4 C4 O3 120.6(3) . . ?
O4 C4 C3 121.9(3) . . ?
O3 C4 C3 117.4(2) . . ?
N2 C5 C53 124.8(3) . . ?
N2 C5 C10 118.8(3) . . ?
C53 C5 C10 116.4(3) . . ?
C13 C9 C11 119.5(3) . . ?
C13 C9 H9 120.2 . . ?
C11 C9 H9 120.2 . . ?
N1 C10 C5 124.3(3) . . ?
N1 C10 H10 117.8 . . ?
C5 C10 H10 117.8 . . ?
O9 C11 C31 125.1(3) . . ?
O9 C11 C9 115.0(2) . . ?
C31 C11 C9 119.9(3) . . ?
O10 C12 C39 124.9(3) . . ?
O10 C12 C42 115.6(3) . . ?
C39 C12 C42 119.5(3) . . ?
C9 C13 C3 120.9(3) . . ?
C9 C13 H13 119.5 . . ?
C3 C13 H13 119.5 . . ?
N4 C17 C23 124.6(2) . . ?
N4 C17 H17 117.7 . . ?
C23 C17 H17 117.7 . . ?
C83 C20 C41 117.6(3) . . ?
C83 C20 C1 120.1(2) . . ?
C41 C20 C1 122.3(3) . . ?
N3 C23 C63 123.2(3) . . ?
N3 C23 C17 120.0(2) . . ?
C63 C23 C17 116.7(3) . . ?
N1 C25 C45 122.0(3) . . ?
N1 C25 H25 119.0 . . ?
C45 C25 H25 119.0 . . ?
O10 C29 O9 111.4(2) . . ?
O10 C29 H29A 109.3 . . ?
O9 C29 H29A 109.3 . . ?
O10 C29 H29B 109.3 . . ?
O9 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C48 C31 C11 119.7(3) . . ?
C48 C31 H31 120.2 . . ?
C11 C31 H31 120.2 . . ?
N3 C34 C35 115.8(3) . . ?
N3 C34 H34A 108.3 . . ?
C35 C34 H34A 108.3 . . ?
N3 C34 H34B 108.3 . . ?
C35 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C70 C35 C62 117.1(3) . . ?
C70 C35 C34 119.1(3) . . ?
C62 C35 C34 123.8(3) . . ?
C12 C39 C83 119.5(3) . . ?
C12 C39 H39 120.2 . . ?
C83 C39 H39 120.2 . . ?
C42 C41 C20 121.6(3) . . ?
C42 C41 H41 119.2 . . ?
C20 C41 H41 119.2 . . ?
C41 C42 C12 119.9(3) . . ?
C41 C42 H42 120.1 . . ?
C12 C42 H42 120.1 . . ?
C25 C45 C53 120.3(3) . . ?
C25 C45 H45 119.8 . . ?
C53 C45 H45 119.8 . . ?
C78 C46 C67 117.4(3) . . ?
C78 C46 C81 120.0(3) . 2_646 ?
C67 C46 C81 122.5(3) . 2_646 ?
C31 C48 C3 121.4(3) . . ?
C31 C48 H48 119.3 . . ?
C3 C48 H48 119.3 . . ?
C45 C53 C5 119.1(3) . . ?
C45 C53 H53 120.5 . . ?
C5 C53 H53 120.5 . . ?
C67 C62 C35 121.0(3) . . ?
C67 C62 H62 119.5 . . ?
C35 C62 H62 119.5 . . ?
C73 C63 C23 118.8(3) . . ?
C73 C63 H63 120.6 . . ?
C23 C63 H63 120.6 . . ?
C62 C67 C46 121.4(3) . . ?
C62 C67 H67 119.3 . . ?
C46 C67 H67 119.3 . . ?
C78 C70 C35 121.8(3) . . ?
C78 C70 H70 119.1 . . ?
C35 C70 H70 119.1 . . ?
C76 C73 C63 120.7(3) . . ?
C76 C73 H73 119.7 . . ?
C63 C73 H73 119.7 . . ?
N4 C76 C73 121.8(3) . . ?
N4 C76 H76 119.1 . . ?
C73 C76 H76 119.1 . . ?
C70 C78 C46 121.1(3) . . ?
C70 C78 H78 119.4 . . ?
C46 C78 H78 119.4 . . ?
N2 C81 C46 111.4(3) . 2_646 ?
N2 C81 H81A 109.4 . . ?
C46 C81 H81A 109.4 2_646 . ?
N2 C81 H81B 109.4 . . ?
C46 C81 H81B 109.4 2_646 . ?
H81A C81 H81B 108.0 . . ?
C20 C83 C39 121.9(3) . . ?
C20 C83 H83 119.0 . . ?
C39 C83 H83 119.0 . . ?
C32 C56 C50 119.2(3) . . ?
C32 C56 H56 120.4 . . ?
C50 C56 H56 120.4 . . ?
C22 N10 C59 121.1(3) . . ?
C22 N10 H10N 113(3) . . ?
C59 N10 H10N 120(3) . . ?
C50 N12 C43 118.0(3) . . ?
C43 C22 N10 123.1(3) . . ?
C43 C22 C32 117.1(3) . . ?
N10 C22 C32 119.7(3) . . ?
C56 C32 C22 119.4(3) . . ?
C56 C32 H32 120.3 . . ?
C22 C32 H32 120.3 . . ?
N12 C43 C22 123.5(3) . . ?
N12 C43 H43 118.3 . . ?
C22 C43 H43 118.3 . . ?
C60 C44 C66 117.7(3) . . ?
C60 C44 C59 120.9(3) . . ?
C66 C44 C59 121.4(3) . . ?
N12 C50 C56 122.8(3) . . ?
N12 C50 H50 118.6 . . ?
C56 C50 H50 118.6 . . ?
N10 C59 C44 111.8(3) . . ?
N10 C59 H59A 109.3 . . ?
C44 C59 H59A 109.3 . . ?
N10 C59 H59B 109.3 . . ?
C44 C59 H59B 109.3 . . ?
H59A C59 H59B 107.9 . . ?
C44 C60 C66 121.3(3) . 2_565 ?
C44 C60 H60 119.4 . . ?
C66 C60 H60 119.4 2_565 . ?
C60 C66 C44 121.0(3) 2_565 . ?
C60 C66 H66 119.5 2_565 . ?
C44 C66 H66 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.826
_refine_diff_density_min         -0.338

_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 1016483'
_audit_update_record             
;
2014-07-28 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H19 Co N2 O6'
_chemical_formula_sum            'C24 H19 Co N2 O6'

_chemical_formula_weight         490.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source



C C 0.0033 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           Hexagonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz



'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   24.5589(17)
_cell_length_b                   24.5589(17)

_cell_length_c                   19.3712(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     10118.2(12)

_cell_formula_units_Z            18
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4418
_cell_measurement_theta_min      1.42
_cell_measurement_theta_max      26.04


_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    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4535
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.7940
_exptl_absorpt_correction_T_max  0.9237
_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         '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            35028
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30

_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         26.04

_reflns_number_total             4418
_reflns_number_gt                3653
_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)+(0.0582P)²+8.0879P] 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         4418
_refine_ls_number_parameters     298

_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.037

_refine_ls_restrained_S_all      1.037
_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













C1 C 0.33807(10) 0.27128(10) 0.19217(12) 0.0441(5) Uani 1 1 d . . .
C2 C 0.33226(10) 0.32707(10) 0.21296(11) 0.0410(5) Uani 1 1 d . . .
C3 C 0.36312(11) 0.36180(11) 0.27094(12) 0.0480(5) Uani 1 1 d . . .
H3 H 0.3879 0.3509 0.2973 0.058 Uiso 1 1 calc R . .
C4 C 0.35696(11) 0.41264(11) 0.28942(12) 0.0493(6) Uani 1 1 d . . .
H4 H 0.3785 0.4365 0.3278 0.059 Uiso 1 1 calc R . .
C5 C 0.31937(10) 0.42867(10) 0.25193(11) 0.0438(5) Uani 1 1 d . . .
H5 H 0.3157 0.4632 0.2646 0.053 Uiso 1 1 calc R . .
C6 C 0.28715(9) 0.39266(10) 0.19512(10) 0.0382(4) Uani 1 1 d . . .
C7 C 0.29429(10) 0.34273(10) 0.17498(11) 0.0405(5) Uani 1 1 d . . .
H7 H 0.2736 0.3196 0.1359 0.049 Uiso 1 1 calc R . .
C8 C 0.23766(11) 0.45349(11) 0.16942(12) 0.0458(5) Uani 1 1 d . . .
H8A H 0.2336 0.4571 0.2188 0.055 Uiso 1 1 calc R . .
H8B H 0.1994 0.4473 0.1476 0.055 Uiso 1 1 calc R . .
C9 C 0.29356(10) 0.51871(10) 0.07426(11) 0.0399(5) Uani 1 1 d . . .
C10 C 0.25637(10) 0.47348(10) 0.02702(11) 0.0411(5) Uani 1 1 d . . .
H10 H 0.2256 0.4340 0.0421 0.049 Uiso 1 1 calc R . .
C11 C 0.33955(11) 0.57770(10) 0.05170(12) 0.0463(5) Uani 1 1 d . . .
H11 H 0.3644 0.6086 0.0835 0.056 Uiso 1 1 calc R . .
C12 C 0.34812(11) 0.59007(11) -0.01775(13) 0.0520(6) Uani 1 1 d . . .
H12 H 0.3795 0.6293 -0.0328 0.062 Uiso 1 1 calc R . .
C13 C 0.31102(11) 0.54524(10) -0.06561(12) 0.0483(5) Uani 1 1 d . . .
H13 H 0.3170 0.5543 -0.1125 0.058 Uiso 1 1 calc R . .
C14 C 0.26466(10) 0.48660(10) -0.04313(11) 0.0397(5) Uani 1 1 d . . .
C15 C 0.22429(10) 0.43540(11) -0.09363(11) 0.0418(5) Uani 1 1 d . . .
C44 C 0.26804(10) 0.14609(10) -0.03866(11) 0.0425(5) Uani 1 1 d . . .
H44 H 0.3044 0.1433 -0.0403 0.051 Uiso 1 1 calc R . .
C45 C 0.23849(11) 0.14473(11) -0.10057(11) 0.0466(5) Uani 1 1 d . . .
C46 C 0.18231(12) 0.14561(12) -0.09623(13) 0.0539(6) Uani 1 1 d . . .
H46 H 0.1599 0.1431 -0.1360 0.065 Uiso 1 1 calc R . .
C47 C 0.16069(12) 0.15027(13) -0.03302(13) 0.0560(6) Uani 1 1 d . . .
H47 H 0.1233 0.1511 -0.0296 0.067 Uiso 1 1 calc R . .
C48 C 0.19358(11) 0.15377(11) 0.02541(12) 0.0482(5) Uani 1 1 d . . .
H48 H 0.1788 0.1580 0.0681 0.058 Uiso 1 1 calc R . .
C49 C 0.24510(15) 0.15433(18) -0.22707(13) 0.0760(9) Uani 1 1 d . . .
H49A H 0.2432 0.1928 -0.2246 0.091 Uiso 1 1 calc R . .
H49B H 0.2034 0.1200 -0.2379 0.091 Uiso 1 1 calc R . .
C50 C 0.29038(13) 0.16004(16) -0.28264(13) 0.0647(8) Uani 1 1 d . . .
C51 C 0.28068(14) 0.10925(16) -0.32124(14) 0.0705(8) Uani 1 1 d . . .
H51 H 0.2452 0.0702 -0.3135 0.085 Uiso 1 1 calc R . .
C52 C 0.34336(15) 0.21761(16) -0.29517(14) 0.0712(8) Uani 1 1 d . . .
H52 H 0.3504 0.2525 -0.2694 0.085 Uiso 1 1 calc R . .
Co1 Co 0.293462(13) 0.155680(13) 0.111509(14) 0.03823(11) Uani 1 1 d . . .
N1 N 0.24675(8) 0.15115(8) 0.02214(9) 0.0389(4) Uani 1 1 d . . .
N2 N 0.26531(11) 0.14276(12) -0.16166(10) 0.0651(6) Uani 1 1 d . . .
H2N H 0.2995 0.1485 -0.1602 0.078 Uiso 1 1 d R . .
O1 O 0.30877(8) 0.24147(8) 0.13966(9) 0.0545(4) Uani 1 1 d . . .
O2 O 0.23342(8) 0.44835(8) -0.15675(8) 0.0554(4) Uani 1 1 d . . .
O3 O 0.37117(8) 0.25794(8) 0.22967(9) 0.0568(4) Uani 1 1 d . . .
O4 O 0.18540(7) 0.38293(7) -0.06901(8) 0.0505(4) Uani 1 1 d . . .
O13 O 0.24467(7) 0.40107(7) 0.15618(8) 0.0446(4) Uani 1 1 d . . .
O14 O 0.28896(8) 0.50967(7) 0.14474(8) 0.0471(4) 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






C1 O1 1.250(3) . ?
C1 O3 1.250(3) . ?
C1 C2 1.502(3) . ?
C2 C3 1.384(3) . ?
C2 C7 1.385(3) . ?
C3 C4 1.378(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(3) . ?
C6 O13 1.384(2) . ?
C7 H7 0.9300 . ?
C8 O13 1.405(2) . ?
C8 O14 1.407(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.375(3) . ?
C9 O14 1.379(3) . ?
C9 C11 1.389(3) . ?
C10 C14 1.388(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.508(3) . ?
C15 O4 1.253(3) . ?
C15 O2 1.255(3) . ?
C44 N1 1.319(3) . ?
C44 C45 1.394(3) . ?
C44 H44 0.9300 . ?
C45 N2 1.367(3) . ?
C45 C46 1.393(3) . ?
C46 C47 1.362(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.368(3) . ?
C47 H47 0.9300 . ?
C48 N1 1.341(3) . ?
C48 H48 0.9300 . ?
C49 N2 1.440(3) . ?
C49 C50 1.503(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.369(4) . ?
C50 C52 1.382(4) . ?
C51 C52 1.379(4) 13_554 ?
C51 H51 0.9300 . ?
C52 C51 1.379(4) 13_554 ?
C52 H52 0.9300 . ?
Co1 O3 2.0029(16) 13 ?
Co1 O1 2.0214(15) . ?
Co1 O2 2.0357(16) 5 ?
Co1 N1 2.0488(17) . ?
Co1 O4 2.0745(15) 11 ?
Co1 Co1 2.7633(6) 13 ?
N2 H2N 0.7790 . ?
O2 Co1 2.0357(16) 9_554 ?
O3 Co1 2.0028(16) 13 ?
O4 Co1 2.0745(15) 12 ?

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 C1 O3 125.4(2) . . ?
O1 C1 C2 117.59(19) . . ?
O3 C1 C2 117.0(2) . . ?
C3 C2 C7 119.80(19) . . ?
C3 C2 C1 120.48(19) . . ?
C7 C2 C1 119.69(19) . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 O13 114.78(18) . . ?
C7 C6 C5 120.42(19) . . ?
O13 C6 C5 124.76(19) . . ?
C6 C7 C2 119.97(19) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O13 C8 O14 112.11(18) . . ?
O13 C8 H8A 109.2 . . ?
O14 C8 H8A 109.2 . . ?
O13 C8 H8B 109.2 . . ?
O14 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 O14 124.1(2) . . ?
C10 C9 C11 119.9(2) . . ?
O14 C9 C11 115.98(18) . . ?
C9 C10 C14 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C14 C10 H10 119.9 . . ?
C12 C11 C9 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C9 C11 H11 120.2 . . ?
C11 C12 C13 121.1(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 119.4(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C10 119.9(2) . . ?
C13 C14 C15 121.2(2) . . ?
C10 C14 C15 118.85(19) . . ?
O4 C15 O2 125.4(2) . . ?
O4 C15 C14 117.12(19) . . ?
O2 C15 C14 117.4(2) . . ?
N1 C44 C45 123.0(2) . . ?
N1 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?
N2 C45 C46 123.5(2) . . ?
N2 C45 C44 119.4(2) . . ?
C46 C45 C44 117.1(2) . . ?
C47 C46 C45 119.1(2) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C48 120.4(2) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
N1 C48 C47 121.1(2) . . ?
N1 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
N2 C49 C50 109.7(2) . . ?
N2 C49 H49A 109.7 . . ?
C50 C49 H49A 109.7 . . ?
N2 C49 H49B 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C51 C50 C52 118.8(3) . . ?
C51 C50 C49 121.5(3) . . ?
C52 C50 C49 119.7(3) . . ?
C50 C51 C52 120.3(3) . 13_554 ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 13_554 . ?
C51 C52 C50 120.9(3) 13_554 . ?
C51 C52 H52 119.5 13_554 . ?
C50 C52 H52 119.5 . . ?
O3 Co1 O1 164.45(7) 13 . ?
O3 Co1 O2 93.87(7) 13 5 ?
O1 Co1 O2 87.48(7) . 5 ?
O3 Co1 N1 99.86(7) 13 . ?
O1 Co1 N1 95.27(7) . . ?
O2 Co1 N1 98.15(7) 5 . ?
O3 Co1 O4 85.18(7) 13 11 ?
O1 Co1 O4 89.53(7) . 11 ?
O2 Co1 O4 165.04(7) 5 11 ?
N1 Co1 O4 96.73(7) . 11 ?
O3 Co1 Co1 83.51(5) 13 13 ?
O1 Co1 Co1 81.00(5) . 13 ?
O2 Co1 Co1 90.21(5) 5 13 ?
N1 Co1 Co1 170.72(5) . 13 ?
O4 Co1 Co1 74.84(5) 11 13 ?
C44 N1 C48 119.21(19) . . ?
C44 N1 Co1 121.46(14) . . ?
C48 N1 Co1 119.33(15) . . ?
C45 N2 C49 122.3(2) . . ?
C45 N2 H2N 117.1 . . ?
C49 N2 H2N 116.4 . . ?
C1 O1 Co1 125.64(14) . . ?
C15 O2 Co1 115.51(15) . 9_554 ?
C1 O3 Co1 123.60(15) . 13 ?
C15 O4 Co1 132.41(14) . 12 ?
C6 O13 C8 118.95(16) . . ?
C9 O14 C8 117.09(17) . . ?

_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        26.04
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.058
loop_

_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons


1 0.000 0.500 0.000 5.9 -0.3
2 0.153 0.312 0.611 7.8 -0.1
3 0.187 0.889 0.847 7.9 -0.1
4 0.500 1.000 0.500 168.1 5.6
5 0.389 0.347 0.187 7.8 -0.1
6 0.611 0.653 0.812 7.8 -0.1
7 0.812 0.111 0.153 7.9 -0.1
8 0.847 0.687 0.389 7.9 -0.1
_platon_squeeze_details          
;

;
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_Compound-3
_database_code_depnum_ccdc_archive 'CCDC 1016484'
_audit_update_record             
;
2014-07-28 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?

_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H38 Co2 N8 O14'
_chemical_formula_sum            'C53 H38 Co2 N8 O14'
_chemical_formula_weight         1128.77

loop_

_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source


C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   10.0917(19)

_cell_length_b                   15.319(3)
_cell_length_c                   17.538(3)
_cell_angle_alpha                70.053(3)
_cell_angle_beta                 79.573(3)
_cell_angle_gamma                86.827(3)

_cell_volume                     2506.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7995
_cell_measurement_theta_min      1.25
_cell_measurement_theta_max      26.42


_exptl_crystal_description       neddle
_exptl_crystal_colour            blue
_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    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156
_exptl_absorpt_coefficient_mu    0.739

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8662
_exptl_absorpt_correction_T_max  0.9165
_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         '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            26664
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -12

_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.25

_diffrn_reflns_theta_max         26.42
_reflns_number_total             10171
_reflns_number_gt                9171
_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)+(0.0592P)²+13.2842P] 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         10171
_refine_ls_number_parameters     706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0922
_refine_ls_wR_factor_ref         0.2187

_refine_ls_wR_factor_gt          0.2145
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_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 0.44015(7) 1.19178(5) 0.22486(5) 0.02359(19) Uani 1 1 d . . .
Co2 Co 0.70199(7) 0.51413(5) 0.23121(5) 0.0274(2) Uani 1 1 d . . .
O13 O 0.1748(4) 0.7982(3) 0.3011(3) 0.0448(11) Uani 1 1 d . . .
O2 O 0.5652(4) 1.0632(3) 0.2489(3) 0.0373(10) Uani 1 1 d . . .
O3 O 0.2542(4) 1.1296(3) 0.2606(2) 0.0318(9) Uani 1 1 d . . .
O14 O -0.0485(4) 0.8515(3) 0.3201(3) 0.0379(10) Uani 1 1 d . . .
O7 O 0.5385(4) 0.5934(3) 0.2264(3) 0.0347(9) Uani 1 1 d . . .
O1 O 0.6510(4) 1.2035(3) 0.2073(3) 0.0370(10) Uani 1 1 d . . .
O5 O 0.3748(5) 1.3281(3) 0.1783(3) 0.0389(11) Uani 1 1 d . . .
O8 O 0.8252(4) 0.6065(3) 0.2427(3) 0.0392(10) Uani 1 1 d . . .
O6 O 0.4343(4) 0.4734(3) 0.2222(3) 0.0494(12) Uani 1 1 d . . .
N1 N 0.4263(5) 1.1907(3) 0.3499(3) 0.0296(10) Uani 1 1 d . . .
C18 C 0.1812(5) 0.5588(4) 0.2392(3) 0.0269(11) Uani 1 1 d . . .
N5 N 0.7524(5) 0.4742(3) 0.1295(3) 0.0334(11) Uani 1 1 d . . .
O9 O 0.9340(4) 0.4769(3) 0.2498(3) 0.0431(11) Uani 1 1 d . . .
O4 O 0.1323(5) 1.2521(3) 0.2011(3) 0.0497(13) Uani 1 1 d . . .
N3 N 0.4434(5) 1.1856(3) 0.1043(3) 0.0333(11) Uani 1 1 d . . .
N7 N 0.6529(5) 0.4192(3) 0.3478(3) 0.0324(11) Uani 1 1 d . . .
C32 C 0.9321(6) 0.5575(4) 0.2496(4) 0.0314(13) Uani 1 1 d . . .
N6 N 1.0064(5) 0.3335(4) 0.0534(4) 0.0404(13) Uani 1 1 d . . .
C21 C 0.4321(6) 0.5503(4) 0.2289(4) 0.0293(12) Uani 1 1 d . . .
C10 C 0.1486(5) 1.1668(4) 0.2359(4) 0.0306(12) Uani 1 1 d . . .
C17 C 0.3000(5) 0.5984(4) 0.2429(3) 0.0272(11) Uani 1 1 d . . .
N8 N 0.7785(6) 0.2005(4) 0.4785(3) 0.0422(13) Uani 1 1 d . . .
C29 C 0.8026(5) 1.0778(4) 0.2444(3) 0.0280(12) Uani 1 1 d . . .
C15 C 0.1713(6) 0.7195(4) 0.2798(4) 0.0340(13) Uani 1 1 d . . .
C28 C 0.6655(5) 1.1169(4) 0.2317(4) 0.0290(12) Uani 1 1 d . . .
C31 C 0.9093(5) 1.1373(4) 0.2315(4) 0.0288(12) Uani 1 1 d . . .
H31 H 0.8971 1.2013 0.2121 0.035 Uiso 1 1 calc R . .
C12 C 0.0538(5) 1.0054(4) 0.2757(4) 0.0297(12) Uani 1 1 d . . .
C4 C 0.3131(6) 1.2461(4) 0.4575(4) 0.0319(12) Uani 1 1 d . . .
C1 C 0.4888(6) 1.1277(4) 0.4052(4) 0.0378(14) Uani 1 1 d . . .
H1 H 0.5495 1.0875 0.3878 0.045 Uiso 1 1 calc R . .
C13 C -0.0540(5) 0.9466(4) 0.2898(4) 0.0293(12) Uani 1 1 d . . .
C14 C 0.0613(7) 0.8097(5) 0.3582(4) 0.0416(15) Uani 1 1 d . . .
H14A H 0.0333 0.7495 0.3983 0.050 Uiso 1 1 calc R . .
H14B H 0.0875 0.8477 0.3874 0.050 Uiso 1 1 calc R . .
C16 C 0.2949(5) 0.6780(4) 0.2626(4) 0.0312(13) Uani 1 1 d . . .
H16 H 0.3743 0.7047 0.2645 0.037 Uiso 1 1 calc R . .
C48 C 0.7193(6) 0.3395(4) 0.3722(4) 0.0352(13) Uani 1 1 d . . .
H48 H 0.7783 0.3223 0.3326 0.042 Uiso 1 1 calc R . .
C5 C 0.3411(6) 1.2489(4) 0.3760(4) 0.0329(13) Uani 1 1 d . . .
H5 H 0.2983 1.2936 0.3376 0.040 Uiso 1 1 calc R . .
C11 C 0.0343(5) 1.1011(4) 0.2479(3) 0.0271(12) Uani 1 1 d . . .
C19 C 0.0597(5) 0.6007(4) 0.2542(3) 0.0284(12) Uani 1 1 d . . .
C49 C 0.7048(6) 0.2804(4) 0.4542(4) 0.0355(13) Uani 1 1 d . . .
C36 C 0.8984(6) 0.3912(4) 0.0525(4) 0.0320(12) Uani 1 1 d . . .
C20 C 0.0528(6) 0.6809(4) 0.2740(4) 0.0327(13) Uani 1 1 d . . .
C2 C 0.4665(7) 1.1201(5) 0.4874(4) 0.0427(15) Uani 1 1 d . . .
H2 H 0.5118 1.0755 0.5243 0.051 Uiso 1 1 calc R . .
C51 C 0.9333(6) 0.0805(4) 0.4589(4) 0.0371(14) Uani 1 1 d . . .
N2 N 0.2224(6) 1.3058(4) 0.4829(3) 0.0424(13) Uani 1 1 d . . .
C37 C 0.8558(6) 0.4177(4) 0.1220(4) 0.0344(13) Uani 1 1 d . . .
H37 H 0.9026 0.3944 0.1657 0.041 Uiso 1 1 calc R . .
C26 C 0.3773(7) 1.1191(4) 0.0922(4) 0.0383(14) Uani 1 1 d . . .
H26 H 0.3307 1.0743 0.1382 0.046 Uiso 1 1 calc R . .
C33 C 0.6843(7) 0.5080(5) 0.0673(4) 0.0456(16) Uani 1 1 d . . .
H33 H 0.6114 0.5467 0.0722 0.055 Uiso 1 1 calc R . .
C30 C 0.8205(5) 0.9829(4) 0.2734(4) 0.0298(12) Uani 1 1 d . . .
H30 H 0.7487 0.9431 0.2821 0.036 Uiso 1 1 calc R . .
C3 C 0.3781(7) 1.1780(4) 0.5139(4) 0.0375(14) Uani 1 1 d . . .
H3 H 0.3610 1.1724 0.5693 0.045 Uiso 1 1 calc R . .
C45 C 0.5643(7) 0.4429(4) 0.4042(4) 0.0407(15) Uani 1 1 d . . .
H45 H 0.5159 0.4976 0.3877 0.049 Uiso 1 1 calc R . .
C46 C 0.5437(7) 0.3887(5) 0.4852(4) 0.0428(15) Uani 1 1 d . . .
H46 H 0.4811 0.4066 0.5229 0.051 Uiso 1 1 calc R . .
C7 C 0.0819(7) 1.4446(5) 0.4629(4) 0.0417(15) Uani 1 1 d . . .
C47 C 0.6143(7) 0.3081(4) 0.5116(4) 0.0392(14) Uani 1 1 d . . .
H47 H 0.6019 0.2722 0.5672 0.047 Uiso 1 1 calc R . .
C24 C 0.4463(10) 1.1808(6) -0.0525(5) 0.064(2) Uani 1 1 d . . .
H24 H 0.4481 1.1803 -0.1055 0.077 Uiso 1 1 calc R . .
C38 C 1.0650(7) 0.3039(5) -0.0147(4) 0.0456(16) Uani 1 1 d . . .
H38A H 1.1567 0.2844 -0.0084 0.055 Uiso 1 1 calc R . .
H38B H 1.0699 0.3572 -0.0649 0.055 Uiso 1 1 calc R . .
C25 C 0.3743(8) 1.1131(5) 0.0159(4) 0.0457(16) Uani 1 1 d . . .
C53 C 1.0569(7) 0.0847(5) 0.4795(5) 0.0488(17) Uani 1 1 d . . .
H53 H 1.0975 0.1424 0.4655 0.059 Uiso 1 1 calc R . .
C39 C 0.9926(7) 0.2260(4) -0.0254(4) 0.0369(14) Uani 1 1 d . . .
C44 C 0.8685(7) 0.1906(5) 0.0218(4) 0.0479(17) Uani 1 1 d . . .
H44 H 0.8280 0.2146 0.0623 0.057 Uiso 1 1 calc R . .
C35 C 0.8264(7) 0.4274(5) -0.0123(4) 0.0462(16) Uani 1 1 d . . .
H35 H 0.8499 0.4120 -0.0599 0.055 Uiso 1 1 calc R . .
C22 C 0.5100(7) 1.2491(5) 0.0394(4) 0.0464(16) Uani 1 1 d . . .
H22 H 0.5554 1.2961 0.0467 0.056 Uiso 1 1 calc R . .
N4 N 0.3059(7) 1.0430(5) 0.0059(4) 0.0600(18) Uani 1 1 d . . .
C50 C 0.8598(8) 0.1663(5) 0.4177(4) 0.0479(17) Uani 1 1 d . . .
H50A H 0.9242 0.2138 0.3816 0.057 Uiso 1 1 calc R . .
H50B H 0.8024 0.1526 0.3844 0.057 Uiso 1 1 calc R . .
C42 C 0.8625(8) 0.0835(5) -0.0514(5) 0.0486(17) Uani 1 1 d . . .
C43 C 0.8048(8) 0.1204(5) 0.0093(5) 0.0509(18) Uani 1 1 d . . .
H43 H 0.7224 0.0974 0.0418 0.061 Uiso 1 1 calc R . .
C40 C 1.0482(8) 0.1885(5) -0.0853(5) 0.0506(18) Uani 1 1 d . . .
H40 H 1.1302 0.2115 -0.1185 0.061 Uiso 1 1 calc R . .
C34 C 0.7200(8) 0.4864(5) -0.0051(5) 0.0520(18) Uani 1 1 d . . .
H34 H 0.6722 0.5118 -0.0481 0.062 Uiso 1 1 calc R . .
C6 C 0.1709(9) 1.3840(6) 0.4226(5) 0.059(2) Uani 1 1 d . . .
H6A H 0.1196 1.3615 0.3913 0.071 Uiso 1 1 calc R . .
H6B H 0.2457 1.4208 0.3846 0.071 Uiso 1 1 calc R . .
C41 C 0.9848(9) 0.1180(5) -0.0967(5) 0.0545(19) Uani 1 1 d . . .
H41 H 1.0263 0.0931 -0.1364 0.065 Uiso 1 1 calc R . .
C27 C 0.2085(11) 0.9872(6) 0.0730(5) 0.069(3) Uani 1 1 d . . .
C23 C 0.5139(10) 1.2475(6) -0.0389(5) 0.065(2) Uani 1 1 d . . .
H23 H 0.5634 1.2926 -0.0834 0.078 Uiso 1 1 calc R . .
C9 C -0.0553(8) 1.4423(6) 0.4708(5) 0.056(2) Uani 1 1 d . . .
H9 H -0.0949 1.4030 0.4509 0.068 Uiso 1 1 calc R . .
C8 C 0.1351(7) 1.5030(6) 0.4927(6) 0.063(2) Uani 1 1 d . . .
H8 H 0.2282 1.5060 0.4882 0.075 Uiso 1 1 calc R . .
C52 C 0.8767(7) -0.0055(5) 0.4793(5) 0.0504(18) Uani 1 1 d . . .
H52 H 0.7935 -0.0109 0.4655 0.061 Uiso 1 1 calc R . .
O10 O 0.3359(6) 0.9491(5) 0.3656(4) 0.0739(18) Uani 1 1 d . . .
O12 O 0.6670(11) 0.7178(7) 0.3266(8) 0.166(5) Uani 1 1 d . . .
O11 O 0.5194(13) 0.8903(9) 0.2316(10) 0.183(6) Uani 1 1 d . . .
H5A H 0.380(7) 1.359(5) 0.192(4) 0.02(2) Uiso 1 1 d . . .
H11A H 0.610(6) 0.918(4) 0.177(4) 0.020(15) Uiso 1 1 d . . .
H10A H 0.389(8) 0.914(6) 0.334(5) 0.05(2) Uiso 1 1 d . . .


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

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2

_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag










Co1 O3 2.046(4) . ?
Co1 O5 2.083(5) . ?
Co1 O1 2.103(4) . ?
Co1 N3 2.142(5) . ?
Co1 N1 2.166(5) . ?
Co1 O2 2.236(4) . ?
Co2 O7 1.991(4) . ?
Co2 O8 2.018(4) . ?
Co2 N5 2.048(5) . ?
Co2 N7 2.055(5) . ?
O13 C15 1.382(7) . ?
O13 C14 1.425(8) . ?
O2 C28 1.267(7) . ?
O3 C10 1.257(7) . ?
O14 C13 1.372(7) . ?
O14 C14 1.407(7) . ?
O7 C21 1.278(7) . ?
O1 C28 1.257(7) . ?
O8 C32 1.279(7) . ?
O6 C21 1.221(7) . ?
N1 C1 1.337(8) . ?
N1 C5 1.341(7) . ?
C18 C19 1.377(8) . ?
C18 C17 1.395(7) . ?
N5 C33 1.333(8) . ?
N5 C37 1.335(8) . ?
O9 C32 1.233(7) . ?
O4 C10 1.255(7) . ?
N3 C22 1.317(8) . ?
N3 C26 1.342(8) . ?
N7 C48 1.334(8) . ?
N7 C45 1.341(8) . ?
C32 C19 1.507(7) 1_655 ?
N6 C36 1.364(8) . ?
N6 C38 1.437(8) . ?
C21 C17 1.508(7) . ?
C10 C11 1.512(7) . ?
C17 C16 1.373(8) . ?
N8 C49 1.375(8) . ?
N8 C50 1.450(8) . ?
C29 C30 1.379(8) . ?
C29 C31 1.387(8) . ?
C29 C28 1.500(7) . ?
C15 C20 1.397(8) . ?
C15 C16 1.399(8) . ?
C31 C11 1.389(7) 1_655 ?
C12 C13 1.384(8) . ?
C12 C11 1.393(8) . ?
C4 N2 1.382(8) . ?
C4 C5 1.392(8) . ?
C4 C3 1.398(8) . ?
C1 C2 1.382(9) . ?
C13 C30 1.392(7) 1_455 ?
C48 C49 1.401(9) . ?
C11 C31 1.389(7) 1_455 ?
C19 C20 1.382(8) . ?
C19 C32 1.507(7) 1_455 ?
C49 C47 1.394(9) . ?
C36 C35 1.398(9) . ?
C36 C37 1.400(8) . ?
C2 C3 1.358(9) . ?
C51 C53 1.370(9) . ?
C51 C52 1.370(9) . ?
C51 C50 1.497(9) . ?
N2 C6 1.446(9) . ?
C26 C25 1.380(9) . ?
C33 C34 1.399(10) . ?
C30 C13 1.392(7) 1_655 ?
C45 C46 1.363(10) . ?
C46 C47 1.371(9) . ?
C7 C8 1.357(10) . ?
C7 C9 1.367(10) . ?
C7 C6 1.513(9) . ?
C24 C23 1.367(11) . ?
C24 C25 1.400(10) . ?
C38 C39 1.514(9) . ?
C25 N4 1.383(9) . ?
C53 C52 1.389(10) 2_756 ?
C39 C40 1.381(9) . ?
C39 C44 1.394(10) . ?
C44 C43 1.380(9) . ?
C35 C34 1.382(10) . ?
C22 C23 1.375(11) . ?
N4 C27 1.439(11) . ?
C42 C41 1.365(11) . ?
C42 C43 1.394(10) . ?
C42 C27 1.514(10) 2_665 ?
C40 C41 1.374(10) . ?
C27 C42 1.514(10) 2_665 ?
C9 C8 1.365(10) 2_586 ?
C8 C9 1.365(10) 2_586 ?
C52 C53 1.389(10) 2_756 ?

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 97.16(18) . . ?
O3 Co1 O1 158.52(16) . . ?
O5 Co1 O1 104.32(18) . . ?
O3 Co1 N3 88.72(18) . . ?
O5 Co1 N3 86.4(2) . . ?
O1 Co1 N3 93.08(19) . . ?
O3 Co1 N1 87.58(17) . . ?
O5 Co1 N1 95.4(2) . . ?
O1 Co1 N1 89.89(18) . . ?
N3 Co1 N1 176.07(19) . . ?
O3 Co1 O2 98.14(16) . . ?
O5 Co1 O2 163.16(18) . . ?
O1 Co1 O2 60.63(15) . . ?
N3 Co1 O2 86.97(18) . . ?
N1 Co1 O2 92.27(17) . . ?
O7 Co2 O8 96.15(17) . . ?
O7 Co2 N5 112.20(19) . . ?
O8 Co2 N5 117.07(19) . . ?
O7 Co2 N7 100.35(19) . . ?
O8 Co2 N7 104.97(19) . . ?
N5 Co2 N7 121.9(2) . . ?
C15 O13 C14 115.1(5) . . ?
C28 O2 Co1 86.1(3) . . ?
C10 O3 Co1 124.9(4) . . ?
C13 O14 C14 118.6(5) . . ?
C21 O7 Co2 113.0(4) . . ?
C28 O1 Co1 92.3(3) . . ?
C32 O8 Co2 99.1(4) . . ?
C1 N1 C5 117.8(5) . . ?
C1 N1 Co1 122.7(4) . . ?
C5 N1 Co1 119.2(4) . . ?
C19 C18 C17 119.7(5) . . ?
C33 N5 C37 118.5(6) . . ?
C33 N5 Co2 119.7(4) . . ?
C37 N5 Co2 121.8(4) . . ?
C22 N3 C26 118.2(6) . . ?
C22 N3 Co1 119.9(4) . . ?
C26 N3 Co1 121.9(4) . . ?
C48 N7 C45 118.5(5) . . ?
C48 N7 Co2 121.7(4) . . ?
C45 N7 Co2 119.2(4) . . ?
O9 C32 O8 121.5(5) . . ?
O9 C32 C19 119.4(5) . 1_655 ?
O8 C32 C19 119.1(5) . 1_655 ?
C36 N6 C38 124.0(6) . . ?
O6 C21 O7 123.0(5) . . ?
O6 C21 C17 120.5(5) . . ?
O7 C21 C17 116.5(5) . . ?
O4 C10 O3 125.8(5) . . ?
O4 C10 C11 118.4(5) . . ?
O3 C10 C11 115.8(5) . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 C21 120.9(5) . . ?
C18 C17 C21 119.3(5) . . ?
C49 N8 C50 120.4(5) . . ?
C30 C29 C31 120.2(5) . . ?
C30 C29 C28 120.1(5) . . ?
C31 C29 C28 119.6(5) . . ?
O13 C15 C20 123.7(5) . . ?
O13 C15 C16 116.9(5) . . ?
C20 C15 C16 119.4(5) . . ?
O1 C28 O2 120.7(5) . . ?
O1 C28 C29 118.9(5) . . ?
O2 C28 C29 120.4(5) . . ?
C29 C31 C11 119.7(5) . 1_655 ?
C13 C12 C11 119.4(5) . . ?
N2 C4 C5 122.1(5) . . ?
N2 C4 C3 120.8(6) . . ?
C5 C4 C3 117.1(5) . . ?
N1 C1 C2 122.4(6) . . ?
O14 C13 C12 124.7(5) . . ?
O14 C13 C30 115.1(5) . 1_455 ?
C12 C13 C30 120.2(5) . 1_455 ?
O14 C14 O13 112.8(6) . . ?
C17 C16 C15 120.6(5) . . ?
N7 C48 C49 123.5(6) . . ?
N1 C5 C4 123.5(5) . . ?
C31 C11 C12 120.4(5) 1_455 . ?
C31 C11 C10 119.1(5) 1_455 . ?
C12 C11 C10 120.5(5) . . ?
C18 C19 C20 121.3(5) . . ?
C18 C19 C32 119.2(5) . 1_455 ?
C20 C19 C32 119.6(5) . 1_455 ?
N8 C49 C47 120.9(6) . . ?
N8 C49 C48 122.5(6) . . ?
C47 C49 C48 116.6(6) . . ?
N6 C36 C35 125.6(6) . . ?
N6 C36 C37 117.8(5) . . ?
C35 C36 C37 116.6(6) . . ?
C19 C20 C15 119.2(5) . . ?
C3 C2 C1 119.6(6) . . ?
C53 C51 C52 117.7(6) . . ?
C53 C51 C50 121.7(6) . . ?
C52 C51 C50 120.6(6) . . ?
C4 N2 C6 120.0(5) . . ?
N5 C37 C36 124.3(6) . . ?
N3 C26 C25 124.1(6) . . ?
N5 C33 C34 121.5(6) . . ?
C29 C30 C13 120.1(5) . 1_655 ?
C2 C3 C4 119.6(6) . . ?
N7 C45 C46 121.6(6) . . ?
C45 C46 C47 120.6(6) . . ?
C8 C7 C9 117.4(6) . . ?
C8 C7 C6 121.3(7) . . ?
C9 C7 C6 121.4(7) . . ?
C46 C47 C49 119.2(6) . . ?
C23 C24 C25 118.1(7) . . ?
N6 C38 C39 116.3(6) . . ?
C26 C25 N4 122.4(7) . . ?
C26 C25 C24 117.0(7) . . ?
N4 C25 C24 120.5(6) . . ?
C51 C53 C52 122.0(6) . 2_756 ?
C40 C39 C44 117.3(6) . . ?
C40 C39 C38 119.9(6) . . ?
C44 C39 C38 122.8(6) . . ?
C43 C44 C39 121.0(6) . . ?
C34 C35 C36 119.3(6) . . ?
N3 C22 C23 121.5(7) . . ?
C25 N4 C27 119.7(6) . . ?
N8 C50 C51 110.4(5) . . ?
C41 C42 C43 117.6(7) . . ?
C41 C42 C27 119.2(7) . 2_665 ?
C43 C42 C27 123.0(7) . 2_665 ?
C44 C43 C42 120.8(7) . . ?
C41 C40 C39 121.2(7) . . ?
C35 C34 C33 119.8(6) . . ?
N2 C6 C7 111.6(6) . . ?
C42 C41 C40 121.9(7) . . ?
N4 C27 C42 113.5(6) . 2_665 ?
C24 C23 C22 121.1(7) . . ?
C8 C9 C7 121.1(7) 2_586 . ?
C7 C8 C9 121.5(7) . 2_586 ?
C51 C52 C53 120.3(6) . 2_756 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.661

_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.109

#=============================End of the Crysal data of Compound 3

















