# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

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

data_150420c
_database_code_depnum_ccdc_archive 'CCDC 1061112'
_audit_update_record             
;
2015-04-22 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H40 Co N4 O8'
_chemical_formula_weight         979.87

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   33.193(3)
_cell_length_b                   6.8956(6)
_cell_length_c                   21.9291(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.468(2)
_cell_angle_gamma                90.00
_cell_volume                     4568.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1164
_cell_measurement_theta_min      2.875
_cell_measurement_theta_max      19.543

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2028
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9053
_exptl_absorpt_correction_T_max  0.9449
_exptl_absorpt_process_details   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            11076
_diffrn_reflns_av_R_equivalents  0.1498
_diffrn_reflns_av_sigmaI/netI    0.1508
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4032
_reflns_number_gt                1863
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0289P)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         4032
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.1589
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.5000 0.59262(15) 0.7500 0.0454(3) Uani 1 2 d S . .
N1 N 0.59689(13) 0.9732(6) 0.8809(2) 0.0456(11) Uani 1 1 d . . .
N2 N 0.54171(12) 0.7855(7) 0.8177(2) 0.0485(12) Uani 1 1 d . . .
O1 O 0.52273(10) 0.4388(5) 0.69687(17) 0.0576(11) Uani 1 1 d . . .
O2 O 0.58898(11) 0.4101(6) 0.78255(19) 0.0626(11) Uani 1 1 d . . .
O3 O 0.83136(13) -0.9515(6) 0.6945(2) 0.0857(14) Uani 1 1 d . . .
H3 H 0.8524 -1.0267 0.7062 0.129 Uiso 1 1 calc R . .
O4 O 0.79350(13) -1.2251(7) 0.6850(2) 0.0907(15) Uani 1 1 d . . .
C1 C 0.58513(16) 0.8092(7) 0.8448(3) 0.0459(14) Uani 1 1 d . . .
H1 H 0.6050 0.7230 0.8396 0.055 Uiso 1 1 calc R . .
C2 C 0.52516(18) 0.9382(9) 0.8396(3) 0.078(2) Uani 1 1 d . . .
H2 H 0.4954 0.9587 0.8295 0.093 Uiso 1 1 calc R . .
C3 C 0.55851(17) 1.0544(10) 0.8781(3) 0.078(2) Uani 1 1 d . . .
H3A H 0.5560 1.1685 0.8988 0.094 Uiso 1 1 calc R . .
C4 C 0.64130(16) 1.0517(7) 0.9168(2) 0.0422(13) Uani 1 1 d . . .
C5 C 0.64715(17) 1.2388(8) 0.9399(3) 0.0636(18) Uani 1 1 d . . .
H5 H 0.6227 1.3158 0.9332 0.076 Uiso 1 1 calc R . .
C6 C 0.68961(17) 1.3138(9) 0.9735(3) 0.0683(18) Uani 1 1 d . . .
H6 H 0.6929 1.4390 0.9906 0.082 Uiso 1 1 calc R . .
C7 C 0.72676(15) 1.2092(8) 0.9821(3) 0.0473(14) Uani 1 1 d . . .
C8 C 0.72035(18) 1.0197(9) 0.9583(3) 0.0670(18) Uani 1 1 d . . .
H8 H 0.7448 0.9435 0.9643 0.080 Uiso 1 1 calc R . .
C9 C 0.67814(17) 0.9416(8) 0.9257(3) 0.0642(18) Uani 1 1 d . . .
H9 H 0.6747 0.8148 0.9098 0.077 Uiso 1 1 calc R . .
C10 C 0.56130(17) 0.3668(8) 0.7248(3) 0.0452(14) Uani 1 1 d . . .
C11 C 0.57295(15) 0.2044(7) 0.6881(3) 0.0386(12) Uani 1 1 d . . .
C12 C 0.55025(15) 0.1867(8) 0.6187(3) 0.0516(15) Uani 1 1 d . . .
H12 H 0.5301 0.2818 0.5944 0.062 Uiso 1 1 calc R . .
C13 C 0.55751(16) 0.0281(8) 0.5857(3) 0.0518(15) Uani 1 1 d . . .
H13 H 0.5433 0.0220 0.5392 0.062 Uiso 1 1 calc R . .
C14 C 0.58576(15) -0.1232(8) 0.6207(3) 0.0445(13) Uani 1 1 d . . .
C15 C 0.60914(16) -0.0996(8) 0.6898(3) 0.0515(14) Uani 1 1 d . . .
H15 H 0.6289 -0.1953 0.7145 0.062 Uiso 1 1 calc R . .
C16 C 0.60349(15) 0.0641(8) 0.7223(3) 0.0499(15) Uani 1 1 d . . .
H16 H 0.6206 0.0792 0.7680 0.060 Uiso 1 1 calc R . .
C17 C 0.7941(2) -1.0510(9) 0.6815(3) 0.0584(16) Uani 1 1 d . . .
C18 C 0.75450(18) -0.9261(8) 0.6597(3) 0.0527(15) Uani 1 1 d . . .
C19 C 0.75685(18) -0.7266(9) 0.6713(3) 0.0639(17) Uani 1 1 d . . .
H19 H 0.7842 -0.6685 0.6954 0.077 Uiso 1 1 calc R . .
C20 C 0.71898(18) -0.6147(9) 0.6472(3) 0.0624(16) Uani 1 1 d . . .
H20 H 0.7211 -0.4829 0.6571 0.075 Uiso 1 1 calc R . .
C21 C 0.67727(16) -0.6950(8) 0.6082(3) 0.0452(13) Uani 1 1 d . . .
C22 C 0.67556(17) -0.8939(8) 0.5986(3) 0.0558(15) Uani 1 1 d . . .
H22 H 0.6483 -0.9524 0.5744 0.067 Uiso 1 1 calc R . .
C23 C 0.71323(19) -1.0082(9) 0.6239(3) 0.0610(17) Uani 1 1 d . . .
H23 H 0.7108 -1.1415 0.6169 0.073 Uiso 1 1 calc R . .
C24 C 0.59179(16) -0.2977(8) 0.5854(3) 0.0447(13) Uani 1 1 d . . .
C25 C 0.63044(16) -0.4102(8) 0.6115(3) 0.0483(14) Uani 1 1 d . . .
H25 H 0.6529 -0.3741 0.6523 0.058 Uiso 1 1 calc R . .
C26 C 0.63669(16) -0.5744(8) 0.5789(3) 0.0460(14) Uani 1 1 d . . .
C27 C 0.60243(17) -0.6224(9) 0.5171(3) 0.0539(15) Uani 1 1 d . . .
H27 H 0.6061 -0.7281 0.4935 0.065 Uiso 1 1 calc R . .
C28 C 0.56335(18) -0.5177(9) 0.4899(3) 0.0577(16) Uani 1 1 d . . .
H28 H 0.5410 -0.5548 0.4492 0.069 Uiso 1 1 calc R . .
C29 C 0.55766(16) -0.3582(8) 0.5236(3) 0.0505(15) Uani 1 1 d . . .
H29 H 0.5312 -0.2895 0.5057 0.061 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 O1 1.944(3) 2_656 ?
Co1 O1 1.944(3) . ?
Co1 N2 2.047(4) . ?
Co1 N2 2.047(4) 2_656 ?
N1 C1 1.342(6) . ?
N1 C3 1.369(6) . ?
N1 C4 1.457(6) . ?
N2 C1 1.322(5) . ?
N2 C2 1.364(6) . ?
O1 C10 1.269(5) . ?
O2 C10 1.255(5) . ?
O3 C17 1.337(6) . ?
O3 H3 0.8200 . ?
O4 C17 1.204(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.343(7) . ?
C2 H2 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.370(7) . ?
C4 C9 1.383(6) . ?
C5 C6 1.391(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.373(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(7) . ?
C7 C7 1.520(9) 7_677 ?
C8 C9 1.391(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.520(7) . ?
C11 C16 1.377(6) . ?
C11 C12 1.396(6) . ?
C12 C13 1.387(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(6) . ?
C14 C24 1.488(7) . ?
C15 C16 1.390(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.477(7) . ?
C18 C23 1.386(7) . ?
C18 C19 1.396(7) . ?
C19 C20 1.380(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.405(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(7) . ?
C21 C26 1.484(7) . ?
C22 C23 1.385(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.403(6) . ?
C24 C29 1.422(6) . ?
C25 C26 1.399(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.402(7) . ?
C27 C28 1.385(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(7) . ?
C28 H28 0.9300 . ?
C29 H29 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 113.9(2) 2_656 . ?
O1 Co1 N2 103.50(15) 2_656 . ?
O1 Co1 N2 118.41(15) . . ?
O1 Co1 N2 118.41(15) 2_656 2_656 ?
O1 Co1 N2 103.50(15) . 2_656 ?
N2 Co1 N2 98.9(2) . 2_656 ?
C1 N1 C3 106.2(4) . . ?
C1 N1 C4 127.8(4) . . ?
C3 N1 C4 125.9(5) . . ?
C1 N2 C2 105.6(4) . . ?
C1 N2 Co1 133.7(4) . . ?
C2 N2 Co1 120.5(3) . . ?
C10 O1 Co1 119.2(3) . . ?
C17 O3 H3 109.5 . . ?
N2 C1 N1 111.5(5) . . ?
N2 C1 H1 124.3 . . ?
N1 C1 H1 124.3 . . ?
C3 C2 N2 109.5(5) . . ?
C3 C2 H2 125.3 . . ?
N2 C2 H2 125.3 . . ?
C2 C3 N1 107.1(5) . . ?
C2 C3 H3A 126.4 . . ?
N1 C3 H3A 126.4 . . ?
C5 C4 C9 118.9(5) . . ?
C5 C4 N1 120.4(5) . . ?
C9 C4 N1 120.7(5) . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 122.2(5) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 116.9(5) . . ?
C6 C7 C7 122.6(6) . 7_677 ?
C8 C7 C7 120.5(6) . 7_677 ?
C7 C8 C9 121.5(5) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 120.2(5) . . ?
C4 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
O2 C10 O1 124.4(5) . . ?
O2 C10 C11 118.0(5) . . ?
O1 C10 C11 117.4(5) . . ?
C16 C11 C12 118.5(5) . . ?
C16 C11 C10 121.3(5) . . ?
C12 C11 C10 120.1(5) . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 121.5(5) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 116.9(5) . . ?
C15 C14 C24 121.6(5) . . ?
C13 C14 C24 121.4(5) . . ?
C16 C15 C14 121.3(5) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C11 C16 C15 121.0(5) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
O4 C17 O3 122.5(6) . . ?
O4 C17 C18 124.4(6) . . ?
O3 C17 C18 113.0(5) . . ?
C23 C18 C19 118.2(5) . . ?
C23 C18 C17 119.0(5) . . ?
C19 C18 C17 122.8(5) . . ?
C20 C19 C18 120.5(6) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 121.6(6) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 116.8(5) . . ?
C22 C21 C26 121.1(5) . . ?
C20 C21 C26 122.1(5) . . ?
C21 C22 C23 121.9(5) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C18 120.7(6) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C25 C24 C29 117.4(5) . . ?
C25 C24 C14 122.2(5) . . ?
C29 C24 C14 120.5(5) . . ?
C26 C25 C24 122.9(5) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C25 C26 C27 116.9(5) . . ?
C25 C26 C21 122.1(5) . . ?
C27 C26 C21 120.9(5) . . ?
C28 C27 C26 122.2(5) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C24 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 N2 C1 111.5(5) 2_656 . . . ?
O1 Co1 N2 C1 -15.5(5) . . . . ?
N2 Co1 N2 C1 -126.3(5) 2_656 . . . ?
O1 Co1 N2 C2 -74.7(5) 2_656 . . . ?
O1 Co1 N2 C2 158.2(4) . . . . ?
N2 Co1 N2 C2 47.5(4) 2_656 . . . ?
O1 Co1 O1 C10 -80.2(4) 2_656 . . . ?
N2 Co1 O1 C10 41.8(4) . . . . ?
N2 Co1 O1 C10 149.9(4) 2_656 . . . ?
C2 N2 C1 N1 -2.3(6) . . . . ?
Co1 N2 C1 N1 172.1(4) . . . . ?
C3 N1 C1 N2 2.1(6) . . . . ?
C4 N1 C1 N2 -178.4(5) . . . . ?
C1 N2 C2 C3 1.6(7) . . . . ?
Co1 N2 C2 C3 -173.7(5) . . . . ?
N2 C2 C3 N1 -0.4(8) . . . . ?
C1 N1 C3 C2 -1.0(7) . . . . ?
C4 N1 C3 C2 179.5(5) . . . . ?
C1 N1 C4 C5 166.8(5) . . . . ?
C3 N1 C4 C5 -13.7(8) . . . . ?
C1 N1 C4 C9 -10.6(8) . . . . ?
C3 N1 C4 C9 168.9(5) . . . . ?
C9 C4 C5 C6 -1.8(9) . . . . ?
N1 C4 C5 C6 -179.2(5) . . . . ?
C4 C5 C6 C7 3.0(10) . . . . ?
C5 C6 C7 C8 -2.8(9) . . . . ?
C5 C6 C7 C7 179.3(6) . . . 7_677 ?
C6 C7 C8 C9 1.7(9) . . . . ?
C7 C7 C8 C9 179.6(6) 7_677 . . . ?
C5 C4 C9 C8 0.7(9) . . . . ?
N1 C4 C9 C8 178.1(5) . . . . ?
C7 C8 C9 C4 -0.6(10) . . . . ?
Co1 O1 C10 O2 -10.9(7) . . . . ?
Co1 O1 C10 C11 163.3(3) . . . . ?
O2 C10 C11 C16 23.2(7) . . . . ?
O1 C10 C11 C16 -151.4(5) . . . . ?
O2 C10 C11 C12 -161.7(5) . . . . ?
O1 C10 C11 C12 23.8(7) . . . . ?
C16 C11 C12 C13 1.9(7) . . . . ?
C10 C11 C12 C13 -173.4(4) . . . . ?
C11 C12 C13 C14 3.4(8) . . . . ?
C12 C13 C14 C15 -5.2(7) . . . . ?
C12 C13 C14 C24 177.0(4) . . . . ?
C13 C14 C15 C16 2.0(7) . . . . ?
C24 C14 C15 C16 179.7(5) . . . . ?
C12 C11 C16 C15 -5.1(7) . . . . ?
C10 C11 C16 C15 170.1(5) . . . . ?
C14 C15 C16 C11 3.2(8) . . . . ?
O4 C17 C18 C23 -18.4(9) . . . . ?
O3 C17 C18 C23 158.7(5) . . . . ?
O4 C17 C18 C19 164.1(6) . . . . ?
O3 C17 C18 C19 -18.8(8) . . . . ?
C23 C18 C19 C20 -0.4(9) . . . . ?
C17 C18 C19 C20 177.1(5) . . . . ?
C18 C19 C20 C21 -2.7(9) . . . . ?
C19 C20 C21 C22 4.0(8) . . . . ?
C19 C20 C21 C26 -176.5(5) . . . . ?
C20 C21 C22 C23 -2.3(8) . . . . ?
C26 C21 C22 C23 178.1(5) . . . . ?
C21 C22 C23 C18 -0.6(9) . . . . ?
C19 C18 C23 C22 2.0(8) . . . . ?
C17 C18 C23 C22 -175.5(5) . . . . ?
C15 C14 C24 C25 -23.5(7) . . . . ?
C13 C14 C24 C25 154.1(5) . . . . ?
C15 C14 C24 C29 155.5(5) . . . . ?
C13 C14 C24 C29 -26.9(7) . . . . ?
C29 C24 C25 C26 1.1(7) . . . . ?
C14 C24 C25 C26 -179.9(5) . . . . ?
C24 C25 C26 C27 1.0(7) . . . . ?
C24 C25 C26 C21 -178.2(4) . . . . ?
C22 C21 C26 C25 145.6(5) . . . . ?
C20 C21 C26 C25 -33.9(7) . . . . ?
C22 C21 C26 C27 -33.5(7) . . . . ?
C20 C21 C26 C27 147.0(5) . . . . ?
C25 C26 C27 C28 -2.2(7) . . . . ?
C21 C26 C27 C28 177.0(5) . . . . ?
C26 C27 C28 C29 1.2(8) . . . . ?
C27 C28 C29 C24 1.1(8) . . . . ?
C25 C24 C29 C28 -2.2(7) . . . . ?
C14 C24 C29 C28 178.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.091
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150430f
_database_code_depnum_ccdc_archive 'CCDC 1062888'
_audit_update_record             
;
2015-05-02 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H58 Co2 N10 O8'
_chemical_formula_weight         1405.22

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                   32.836(3)
_cell_length_b                   14.4409(13)
_cell_length_c                   14.2280(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.308(2)
_cell_angle_gamma                90.00
_cell_volume                     6615.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3127
_cell_measurement_theta_min      2.235
_cell_measurement_theta_max      21.098

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2904
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8386
_exptl_absorpt_correction_T_max  0.9347
_exptl_absorpt_process_details   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            33145
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_sigmaI/netI    0.1312
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.02
_reflns_number_total             11655
_reflns_number_gt                5078
_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)+(0.0718P)²+0.5952P] 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         11655
_refine_ls_number_parameters     903
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1692
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2048
_refine_ls_wR_factor_gt          0.1816
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.46468(2) 0.04203(6) 0.35346(7) 0.0655(3) Uani 1 1 d . . .
Co2 Co 0.96093(2) 0.57400(7) 0.36576(6) 0.0623(3) Uani 1 1 d . . .
N1 N 0.56334(13) 0.2186(3) 0.3091(3) 0.0536(14) Uani 1 1 d . . .
N2 N 0.50594(14) 0.1426(4) 0.3190(4) 0.0628(15) Uani 1 1 d . . .
N3 N 0.86319(14) 0.3759(4) 0.3731(3) 0.0538(14) Uani 1 1 d . . .
N4 N 0.91940(14) 0.4603(4) 0.3733(4) 0.0614(15) Uani 1 1 d . . .
N5 N 0.36245(14) -0.1205(4) 0.4119(4) 0.0571(14) Uani 1 1 d . . .
N6 N 0.42120(15) -0.0538(4) 0.3916(4) 0.0644(16) Uani 1 1 d . . .
N7 N 0.05888(14) -0.2295(4) 0.3515(4) 0.0544(14) Uani 1 1 d . . .
N8 N 0.00085(14) -0.3104(4) 0.3506(4) 0.0566(14) Uani 1 1 d . . .
N9 N 0.5552(5) 0.0834(13) 0.1028(12) 0.248(9) Uani 1 1 d . . .
N10 N 0.9307(3) 0.0821(8) 0.4285(7) 0.162(4) Uani 1 1 d . . .
O1 O 0.51198(12) -0.0496(3) 0.3666(4) 0.0723(14) Uani 1 1 d . . .
O2 O 0.52846(12) -0.1027(3) 0.5159(4) 0.0708(14) Uani 1 1 d . . .
O3 O 0.93864(13) -0.0741(3) 0.7078(3) 0.0713(14) Uani 1 1 d . . .
O4 O 0.90724(12) -0.1523(3) 0.8061(4) 0.0765(14) Uani 1 1 d . . .
O5 O 0.40980(13) 0.1129(3) 0.2697(4) 0.0742(14) Uani 1 1 d . . .
O6 O 0.44417(12) 0.0074(3) 0.2010(3) 0.0754(14) Uani 1 1 d . . .
O7 O 0.03168(12) 0.0978(3) -0.0085(3) 0.0673(13) Uani 1 1 d . . .
O8 O 0.00865(12) 0.0132(3) -0.1394(3) 0.0696(13) Uani 1 1 d . . .
C1 C 0.53534(18) -0.0869(5) 0.4349(6) 0.0573(18) Uani 1 1 d . . .
C2 C 0.57741(17) -0.1177(5) 0.4149(5) 0.0613(19) Uani 1 1 d . . .
C3 C 0.60757(18) -0.1585(4) 0.4850(5) 0.0618(18) Uani 1 1 d . . .
H3 H 0.6017 -0.1706 0.5451 0.074 Uiso 1 1 calc R . .
C4 C 0.64519(17) -0.1806(4) 0.4673(5) 0.0630(19) Uani 1 1 d . . .
H4 H 0.6651 -0.2051 0.5165 0.076 Uiso 1 1 calc R . .
C5 C 0.65504(18) -0.1679(5) 0.3773(5) 0.0623(19) Uani 1 1 d . . .
C6 C 0.62466(19) -0.1287(5) 0.3057(5) 0.078(2) Uani 1 1 d . . .
H6 H 0.6303 -0.1181 0.2450 0.093 Uiso 1 1 calc R . .
C7 C 0.58686(19) -0.1061(5) 0.3248(5) 0.074(2) Uani 1 1 d . . .
H7 H 0.5667 -0.0821 0.2758 0.088 Uiso 1 1 calc R . .
C8 C 0.9094(2) -0.1241(6) 0.7225(6) 0.069(2) Uani 1 1 d . . .
C9 C 0.87441(18) -0.1500(5) 0.6413(5) 0.0584(18) Uani 1 1 d . . .
C10 C 0.8393(2) -0.1850(6) 0.6600(6) 0.089(2) Uani 1 1 d . . .
H10 H 0.8374 -0.1973 0.7232 0.107 Uiso 1 1 calc R . .
C11 C 0.8050(2) -0.2037(6) 0.5857(6) 0.092(3) Uani 1 1 d . . .
H11 H 0.7805 -0.2259 0.6007 0.111 Uiso 1 1 calc R . .
C12 C 0.80738(18) -0.1897(4) 0.4924(5) 0.0574(18) Uani 1 1 d . . .
C13 C 0.84528(19) -0.1583(5) 0.4725(5) 0.070(2) Uani 1 1 d . . .
H13 H 0.8486 -0.1520 0.4094 0.084 Uiso 1 1 calc R . .
C14 C 0.87763(18) -0.1369(5) 0.5471(6) 0.075(2) Uani 1 1 d . . .
H14 H 0.9021 -0.1131 0.5335 0.090 Uiso 1 1 calc R . .
C15 C 0.69586(19) -0.1943(5) 0.3583(5) 0.0640(19) Uani 1 1 d . . .
C16 C 0.73187(18) -0.1809(4) 0.4289(5) 0.0601(18) Uani 1 1 d . . .
H16 H 0.7294 -0.1528 0.4863 0.072 Uiso 1 1 calc R . .
C17 C 0.77112(19) -0.2080(5) 0.4162(5) 0.0651(19) Uani 1 1 d . . .
C18 C 0.7750(2) -0.2515(6) 0.3336(6) 0.099(3) Uani 1 1 d . . .
H18 H 0.8007 -0.2724 0.3247 0.119 Uiso 1 1 calc R . .
C19 C 0.7396(3) -0.2641(7) 0.2623(6) 0.117(3) Uani 1 1 d . . .
H19 H 0.7422 -0.2930 0.2053 0.140 Uiso 1 1 calc R . .
C20 C 0.7009(2) -0.2350(6) 0.2737(6) 0.089(3) Uani 1 1 d . . .
H20 H 0.6780 -0.2429 0.2241 0.107 Uiso 1 1 calc R . .
C21 C 0.4130(2) 0.0618(6) 0.1997(6) 0.068(2) Uani 1 1 d . . .
C22 C 0.37895(18) 0.0595(4) 0.1128(5) 0.0594(18) Uani 1 1 d . . .
C23 C 0.3412(2) 0.0952(5) 0.1163(5) 0.074(2) Uani 1 1 d . . .
H23 H 0.3375 0.1261 0.1714 0.088 Uiso 1 1 calc R . .
C24 C 0.30767(19) 0.0870(5) 0.0400(6) 0.071(2) Uani 1 1 d . . .
H24 H 0.2822 0.1128 0.0448 0.085 Uiso 1 1 calc R . .
C25 C 0.31171(17) 0.0410(4) -0.0430(5) 0.0557(17) Uani 1 1 d . . .
C26 C 0.35104(18) 0.0080(5) -0.0467(5) 0.074(2) Uani 1 1 d . . .
H26 H 0.3554 -0.0205 -0.1025 0.089 Uiso 1 1 calc R . .
C27 C 0.38372(18) 0.0163(6) 0.0297(6) 0.083(2) Uani 1 1 d . . .
H27 H 0.4095 -0.0078 0.0250 0.099 Uiso 1 1 calc R . .
C28 C 0.03672(18) 0.0608(5) -0.0838(5) 0.0572(18) Uani 1 1 d . . .
C29 C 0.07796(17) 0.0617(4) -0.1119(5) 0.0514(16) Uani 1 1 d . . .
C30 C 0.11260(18) 0.0943(4) -0.0494(5) 0.0585(18) Uani 1 1 d . . .
H30 H 0.1098 0.1224 0.0078 0.070 Uiso 1 1 calc R . .
C31 C 0.15149(17) 0.0849(5) -0.0725(5) 0.0626(19) Uani 1 1 d . . .
H31 H 0.1745 0.1059 -0.0288 0.075 Uiso 1 1 calc R . .
C32 C 0.15773(16) 0.0462(4) -0.1565(5) 0.0533(17) Uani 1 1 d . . .
C33 C 0.12250(18) 0.0160(5) -0.2202(5) 0.067(2) Uani 1 1 d . . .
H33 H 0.1251 -0.0114 -0.2779 0.081 Uiso 1 1 calc R . .
C34 C 0.08332(16) 0.0265(4) -0.1979(5) 0.0608(19) Uani 1 1 d . . .
H34 H 0.0601 0.0091 -0.2429 0.073 Uiso 1 1 calc R . .
C35 C 0.27476(17) 0.0296(4) -0.1222(5) 0.0576(18) Uani 1 1 d . . .
C36 C 0.23491(17) 0.0378(4) -0.1058(4) 0.0563(17) Uani 1 1 d . . .
H36 H 0.2314 0.0478 -0.0434 0.068 Uiso 1 1 calc R . .
C37 C 0.19962(17) 0.0317(4) -0.1784(5) 0.0555(17) Uani 1 1 d . . .
C38 C 0.20559(18) 0.0136(4) -0.2706(5) 0.0627(19) Uani 1 1 d . . .
H38 H 0.1828 0.0073 -0.3205 0.075 Uiso 1 1 calc R . .
C39 C 0.24559(19) 0.0048(5) -0.2887(5) 0.070(2) Uani 1 1 d . . .
H39 H 0.2493 -0.0071 -0.3507 0.084 Uiso 1 1 calc R . .
C40 C 0.27940(18) 0.0135(5) -0.2162(5) 0.066(2) Uani 1 1 d . . .
H40 H 0.3059 0.0086 -0.2297 0.080 Uiso 1 1 calc R . .
C41 C 0.54681(18) 0.1361(5) 0.3290(5) 0.0645(19) Uani 1 1 d . . .
H41 H 0.5621 0.0826 0.3472 0.077 Uiso 1 1 calc R . .
C42 C 0.49619(19) 0.2319(5) 0.2895(5) 0.079(2) Uani 1 1 d . . .
H42 H 0.4695 0.2564 0.2751 0.095 Uiso 1 1 calc R . .
C43 C 0.53125(18) 0.2784(5) 0.2847(5) 0.072(2) Uani 1 1 d . . .
H43 H 0.5331 0.3402 0.2677 0.087 Uiso 1 1 calc R . .
C44 C 0.87849(18) 0.4602(5) 0.3583(5) 0.0615(19) Uani 1 1 d . . .
H44 H 0.8621 0.5121 0.3397 0.074 Uiso 1 1 calc R . .
C45 C 0.93016(18) 0.3705(6) 0.3982(5) 0.073(2) Uani 1 1 d . . .
H45 H 0.9573 0.3484 0.4125 0.087 Uiso 1 1 calc R . .
C46 C 0.8960(2) 0.3184(5) 0.3989(5) 0.077(2) Uani 1 1 d . . .
H46 H 0.8952 0.2558 0.4140 0.092 Uiso 1 1 calc R . .
C47 C 0.60716(17) 0.2372(5) 0.3185(4) 0.0547(17) Uani 1 1 d . . .
C48 C 0.6351(2) 0.1681(5) 0.3133(6) 0.089(3) Uani 1 1 d . . .
H48 H 0.6261 0.1073 0.3016 0.107 Uiso 1 1 calc R . .
C49 C 0.67718(18) 0.1897(5) 0.3257(6) 0.089(3) Uani 1 1 d . . .
H49 H 0.6962 0.1422 0.3245 0.107 Uiso 1 1 calc R . .
C50 C 0.69142(17) 0.2793(4) 0.3398(4) 0.0511(16) Uani 1 1 d . . .
C51 C 0.66206(17) 0.3447(5) 0.3450(5) 0.078(2) Uani 1 1 d . . .
H51 H 0.6703 0.4059 0.3562 0.093 Uiso 1 1 calc R . .
C52 C 0.62052(18) 0.3232(5) 0.3344(5) 0.079(2) Uani 1 1 d . . .
H52 H 0.6015 0.3701 0.3384 0.095 Uiso 1 1 calc R . .
C53 C 0.81987(17) 0.3523(5) 0.3652(4) 0.0554(18) Uani 1 1 d . . .
C54 C 0.80815(18) 0.2627(5) 0.3604(5) 0.071(2) Uani 1 1 d . . .
H54 H 0.8280 0.2164 0.3623 0.086 Uiso 1 1 calc R . .
C55 C 0.76640(18) 0.2390(5) 0.3525(5) 0.075(2) Uani 1 1 d . . .
H55 H 0.7589 0.1768 0.3481 0.090 Uiso 1 1 calc R . .
C56 C 0.73626(17) 0.3042(5) 0.3511(4) 0.0529(17) Uani 1 1 d . . .
C57 C 0.7493(2) 0.3962(5) 0.3550(6) 0.087(3) Uani 1 1 d . . .
H57 H 0.7298 0.4435 0.3517 0.105 Uiso 1 1 calc R . .
C58 C 0.79065(19) 0.4176(5) 0.3639(6) 0.093(3) Uani 1 1 d . . .
H58 H 0.7987 0.4794 0.3693 0.112 Uiso 1 1 calc R . .
C59 C 0.38036(17) -0.0439(4) 0.3832(5) 0.0617(19) Uani 1 1 d . . .
H59 H 0.3658 0.0094 0.3604 0.074 Uiso 1 1 calc R . .
C60 C 0.42862(17) -0.1405(5) 0.4276(5) 0.071(2) Uani 1 1 d . . .
H60 H 0.4549 -0.1671 0.4419 0.085 Uiso 1 1 calc R . .
C61 C 0.39406(18) -0.1837(5) 0.4404(5) 0.071(2) Uani 1 1 d . . .
H61 H 0.3918 -0.2434 0.4634 0.085 Uiso 1 1 calc R . .
C62 C 0.04115(18) -0.3122(5) 0.3681(5) 0.0642(19) Uani 1 1 d . . .
H62 H 0.0566 -0.3647 0.3898 0.077 Uiso 1 1 calc R . .
C63 C -0.00892(18) -0.2236(6) 0.3183(5) 0.072(2) Uani 1 1 d . . .
H63 H -0.0359 -0.2016 0.2984 0.086 Uiso 1 1 calc R . .
C64 C 0.02644(18) -0.1721(5) 0.3187(5) 0.067(2) Uani 1 1 d . . .
H64 H 0.0278 -0.1105 0.3002 0.080 Uiso 1 1 calc R . .
C65 C 0.31887(16) -0.1350(5) 0.4118(4) 0.0529(17) Uani 1 1 d . . .
C66 C 0.30274(18) -0.2212(5) 0.4050(5) 0.0643(19) Uani 1 1 d . . .
H66 H 0.3200 -0.2718 0.4027 0.077 Uiso 1 1 calc R . .
C67 C 0.26127(19) -0.2348(5) 0.4014(5) 0.069(2) Uani 1 1 d . . .
H67 H 0.2513 -0.2952 0.3991 0.082 Uiso 1 1 calc R . .
C68 C 0.23343(17) -0.1631(5) 0.4010(4) 0.0533(17) Uani 1 1 d . . .
C69 C 0.25092(19) -0.0769(5) 0.4080(6) 0.086(2) Uani 1 1 d . . .
H69 H 0.2336 -0.0260 0.4087 0.103 Uiso 1 1 calc R . .
C70 C 0.29326(19) -0.0608(5) 0.4141(6) 0.086(3) Uani 1 1 d . . .
H70 H 0.3038 -0.0009 0.4196 0.104 Uiso 1 1 calc R . .
C71 C 0.10200(17) -0.2120(5) 0.3641(4) 0.0530(17) Uani 1 1 d . . .
C72 C 0.1301(2) -0.2821(5) 0.3644(6) 0.093(3) Uani 1 1 d . . .
H72 H 0.1206 -0.3427 0.3557 0.111 Uiso 1 1 calc R . .
C73 C 0.17139(19) -0.2654(5) 0.3770(6) 0.087(3) Uani 1 1 d . . .
H73 H 0.1893 -0.3152 0.3764 0.105 Uiso 1 1 calc R . .
C74 C 0.18785(17) -0.1783(5) 0.3905(4) 0.0544(17) Uani 1 1 d . . .
C75 C 0.15994(18) -0.1085(5) 0.3914(5) 0.070(2) Uani 1 1 d . . .
H75 H 0.1699 -0.0483 0.4013 0.083 Uiso 1 1 calc R . .
C76 C 0.11716(17) -0.1230(5) 0.3781(5) 0.071(2) Uani 1 1 d . . .
H76 H 0.0992 -0.0733 0.3787 0.085 Uiso 1 1 calc R . .
C77 C 0.5261(6) 0.1142(9) 0.0732(12) 0.152(6) Uani 1 1 d . . .
C78 C 0.4842(4) 0.1468(8) 0.0287(9) 0.165(5) Uani 1 1 d . . .
H78A H 0.4807 0.1428 -0.0398 0.247 Uiso 1 1 calc R . .
H78B H 0.4809 0.2100 0.0468 0.247 Uiso 1 1 calc R . .
H78C H 0.4638 0.1089 0.0500 0.247 Uiso 1 1 calc R . .
C79 C 0.9630(4) 0.1115(10) 0.4295(8) 0.144(5) Uani 1 1 d . . .
C80 C 1.0010(3) 0.1491(8) 0.4261(8) 0.169(5) Uani 1 1 d . . .
H80A H 1.0222 0.1030 0.4437 0.254 Uiso 1 1 calc R . .
H80B H 1.0064 0.2003 0.4699 0.254 Uiso 1 1 calc R . .
H80C H 1.0011 0.1705 0.3622 0.254 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 O1 2.021(4) . ?
Co1 O2 2.027(5) 3_656 ?
Co1 N2 2.109(5) . ?
Co1 N6 2.133(5) . ?
Co1 O6 2.199(5) . ?
Co1 O5 2.208(4) . ?
Co2 O8 2.023(4) 4_666 ?
Co2 O7 2.027(5) 2_655 ?
Co2 O4 2.126(4) 4_565 ?
Co2 N4 2.150(5) . ?
Co2 N8 2.159(5) 1_665 ?
Co2 O3 2.224(5) 4_565 ?
Co2 C8 2.487(7) 4_565 ?
N1 C43 1.354(7) . ?
N1 C41 1.361(7) . ?
N1 C47 1.444(7) . ?
N2 C41 1.325(7) . ?
N2 C42 1.374(8) . ?
N3 C44 1.349(7) . ?
N3 C46 1.352(7) . ?
N3 C53 1.445(6) . ?
N4 C44 1.318(6) . ?
N4 C45 1.373(8) . ?
N5 C59 1.352(7) . ?
N5 C61 1.383(7) . ?
N5 C65 1.446(6) . ?
N6 C59 1.330(6) . ?
N6 C60 1.357(7) . ?
N7 C64 1.358(7) . ?
N7 C62 1.369(7) . ?
N7 C71 1.415(6) . ?
N8 C62 1.298(6) . ?
N8 C63 1.353(8) . ?
N8 Co2 2.159(5) 1_445 ?
N9 C77 1.063(18) . ?
N10 C79 1.140(13) . ?
O1 C1 1.237(7) . ?
O2 C1 1.238(7) . ?
O2 Co1 2.027(5) 3_656 ?
O3 C8 1.250(8) . ?
O3 Co2 2.224(5) 4_566 ?
O4 C8 1.274(8) . ?
O4 Co2 2.126(4) 4_566 ?
O5 C21 1.260(8) . ?
O6 C21 1.287(8) . ?
O7 C28 1.237(7) . ?
O7 Co2 2.027(5) 2_645 ?
O8 C28 1.289(7) . ?
O8 Co2 2.023(4) 4_465 ?
C1 C2 1.530(8) . ?
C2 C7 1.386(8) . ?
C2 C3 1.391(8) . ?
C3 C4 1.347(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(8) . ?
C5 C15 1.469(8) . ?
C6 C7 1.362(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.509(9) . ?
C8 Co2 2.487(7) 4_566 ?
C9 C10 1.331(8) . ?
C9 C14 1.378(8) . ?
C10 C11 1.412(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.405(8) . ?
C12 C17 1.469(8) . ?
C13 C14 1.382(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.377(9) . ?
C15 C16 1.407(8) . ?
C16 C17 1.392(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.361(9) . ?
C18 C19 1.397(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(10) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.496(9) . ?
C22 C23 1.353(8) . ?
C22 C27 1.373(9) . ?
C23 C24 1.391(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(8) . ?
C25 C35 1.494(8) . ?
C26 C27 1.375(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.485(8) . ?
C29 C34 1.368(8) . ?
C29 C30 1.381(8) . ?
C30 C31 1.386(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.371(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.392(8) . ?
C32 C37 1.483(8) . ?
C33 C34 1.393(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.378(7) . ?
C35 C40 1.395(8) . ?
C36 C37 1.396(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.389(8) . ?
C38 C39 1.393(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.365(8) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.346(8) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.353(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.322(8) . ?
C47 C48 1.368(8) . ?
C48 C49 1.394(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.377(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.362(8) . ?
C50 C56 1.494(7) . ?
C51 C52 1.378(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C58 1.343(8) . ?
C53 C54 1.347(8) . ?
C54 C55 1.396(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.363(8) . ?
C55 H55 0.9300 . ?
C56 C57 1.392(8) . ?
C57 C58 1.375(8) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.338(8) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.378(8) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.348(8) . ?
C65 C70 1.366(8) . ?
C66 C67 1.367(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.380(8) . ?
C67 H67 0.9300 . ?
C68 C69 1.367(8) . ?
C68 C74 1.491(7) . ?
C69 C70 1.395(8) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C72 1.370(8) . ?
C71 C76 1.379(8) . ?
C72 C73 1.353(8) . ?
C72 H72 0.9300 . ?
C73 C74 1.367(8) . ?
C73 H73 0.9300 . ?
C74 C75 1.364(8) . ?
C75 C76 1.396(7) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C78 1.476(16) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.371(13) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?

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 O2 104.63(18) . 3_656 ?
O1 Co1 N2 87.46(19) . . ?
O2 Co1 N2 87.39(19) 3_656 . ?
O1 Co1 N6 95.27(19) . . ?
O2 Co1 N6 90.40(19) 3_656 . ?
N2 Co1 N6 176.9(2) . . ?
O1 Co1 O6 91.36(19) . . ?
O2 Co1 O6 163.80(18) 3_656 . ?
N2 Co1 O6 90.79(18) . . ?
N6 Co1 O6 90.70(19) . . ?
O1 Co1 O5 152.2(2) . . ?
O2 Co1 O5 103.13(19) 3_656 . ?
N2 Co1 O5 92.79(19) . . ?
N6 Co1 O5 85.52(19) . . ?
O6 Co1 O5 60.86(18) . . ?
O8 Co2 O7 101.55(18) 4_666 2_655 ?
O8 Co2 O4 154.7(2) 4_666 4_565 ?
O7 Co2 O4 103.7(2) 2_655 4_565 ?
O8 Co2 N4 91.7(2) 4_666 . ?
O7 Co2 N4 91.82(18) 2_655 . ?
O4 Co2 N4 86.66(19) 4_565 . ?
O8 Co2 N8 89.32(19) 4_666 1_665 ?
O7 Co2 N8 90.75(18) 2_655 1_665 ?
O4 Co2 N8 91.21(19) 4_565 1_665 ?
N4 Co2 N8 177.0(2) . 1_665 ?
O8 Co2 O3 93.87(18) 4_666 4_565 ?
O7 Co2 O3 164.57(18) 2_655 4_565 ?
O4 Co2 O3 60.90(18) 4_565 4_565 ?
N4 Co2 O3 87.97(18) . 4_565 ?
N8 Co2 O3 89.14(18) 1_665 4_565 ?
O8 Co2 C8 123.9(3) 4_666 4_565 ?
O7 Co2 C8 134.5(3) 2_655 4_565 ?
O4 Co2 C8 30.8(2) 4_565 4_565 ?
N4 Co2 C8 85.8(2) . 4_565 ?
N8 Co2 C8 91.2(2) 1_665 4_565 ?
O3 Co2 C8 30.1(2) 4_565 4_565 ?
C43 N1 C41 106.8(5) . . ?
C43 N1 C47 128.1(5) . . ?
C41 N1 C47 125.1(5) . . ?
C41 N2 C42 105.7(5) . . ?
C41 N2 Co1 127.6(5) . . ?
C42 N2 Co1 126.5(4) . . ?
C44 N3 C46 107.2(5) . . ?
C44 N3 C53 126.3(5) . . ?
C46 N3 C53 126.5(6) . . ?
C44 N4 C45 104.0(5) . . ?
C44 N4 Co2 129.0(5) . . ?
C45 N4 Co2 126.9(4) . . ?
C59 N5 C61 106.4(5) . . ?
C59 N5 C65 127.4(5) . . ?
C61 N5 C65 126.2(5) . . ?
C59 N6 C60 103.6(5) . . ?
C59 N6 Co1 128.4(5) . . ?
C60 N6 Co1 128.0(4) . . ?
C64 N7 C62 105.1(5) . . ?
C64 N7 C71 129.3(6) . . ?
C62 N7 C71 125.6(5) . . ?
C62 N8 C63 104.3(5) . . ?
C62 N8 Co2 125.6(5) . 1_445 ?
C63 N8 Co2 130.0(4) . 1_445 ?
C1 O1 Co1 134.8(5) . . ?
C1 O2 Co1 140.0(4) . 3_656 ?
C8 O3 Co2 86.7(4) . 4_566 ?
C8 O4 Co2 90.5(4) . 4_566 ?
C21 O5 Co1 88.2(4) . . ?
C21 O6 Co1 88.0(4) . . ?
C28 O7 Co2 141.7(4) . 2_645 ?
C28 O8 Co2 140.9(4) . 4_465 ?
O1 C1 O2 127.8(6) . . ?
O1 C1 C2 115.1(7) . . ?
O2 C1 C2 117.2(6) . . ?
C7 C2 C3 117.2(6) . . ?
C7 C2 C1 120.7(6) . . ?
C3 C2 C1 122.1(7) . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 121.8(6) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.6(6) . . ?
C4 C5 C15 121.4(6) . . ?
C6 C5 C15 121.1(7) . . ?
C7 C6 C5 119.9(7) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 122.3(7) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
O3 C8 O4 121.8(7) . . ?
O3 C8 C9 120.7(7) . . ?
O4 C8 C9 117.5(7) . . ?
O3 C8 Co2 63.2(4) . 4_566 ?
O4 C8 Co2 58.7(4) . 4_566 ?
C9 C8 Co2 173.3(5) . 4_566 ?
C10 C9 C14 118.8(7) . . ?
C10 C9 C8 120.1(7) . . ?
C14 C9 C8 121.2(6) . . ?
C9 C10 C11 121.1(7) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 120.9(7) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 117.9(6) . . ?
C11 C12 C17 120.0(6) . . ?
C13 C12 C17 122.1(7) . . ?
C14 C13 C12 119.7(7) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C9 C14 C13 121.5(6) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C20 C15 C16 117.1(6) . . ?
C20 C15 C5 122.8(6) . . ?
C16 C15 C5 120.1(6) . . ?
C17 C16 C15 122.6(6) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C18 C17 C16 119.1(6) . . ?
C18 C17 C12 121.4(6) . . ?
C16 C17 C12 119.4(6) . . ?
C17 C18 C19 118.9(7) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 122.0(8) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C15 C20 C19 120.3(7) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O5 C21 O6 122.4(7) . . ?
O5 C21 C22 120.0(7) . . ?
O6 C21 C22 117.5(7) . . ?
C23 C22 C27 117.7(6) . . ?
C23 C22 C21 120.2(7) . . ?
C27 C22 C21 121.9(6) . . ?
C22 C23 C24 121.9(7) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 120.9(6) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 116.3(6) . . ?
C24 C25 C35 119.8(6) . . ?
C26 C25 C35 123.9(7) . . ?
C27 C26 C25 121.9(7) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C22 C27 C26 121.2(6) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
O7 C28 O8 124.1(6) . . ?
O7 C28 C29 120.9(6) . . ?
O8 C28 C29 114.8(6) . . ?
C34 C29 C30 117.9(5) . . ?
C34 C29 C28 121.4(6) . . ?
C30 C29 C28 120.6(6) . . ?
C29 C30 C31 119.7(6) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 123.3(6) . . ?
C32 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C31 C32 C33 116.6(5) . . ?
C31 C32 C37 122.9(5) . . ?
C33 C32 C37 120.4(6) . . ?
C32 C33 C34 120.3(6) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 122.1(6) . . ?
C29 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C36 C35 C40 117.5(6) . . ?
C36 C35 C25 121.4(6) . . ?
C40 C35 C25 121.1(6) . . ?
C35 C36 C37 123.2(6) . . ?
C35 C36 H36 118.4 . . ?
C37 C36 H36 118.4 . . ?
C38 C37 C36 117.4(6) . . ?
C38 C37 C32 122.2(6) . . ?
C36 C37 C32 120.4(6) . . ?
C37 C38 C39 120.3(6) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 120.6(7) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C35 120.9(6) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
N2 C41 N1 110.6(6) . . ?
N2 C41 H41 124.7 . . ?
N1 C41 H41 124.7 . . ?
C43 C42 N2 109.5(6) . . ?
C43 C42 H42 125.3 . . ?
N2 C42 H42 125.3 . . ?
C42 C43 N1 107.4(6) . . ?
C42 C43 H43 126.3 . . ?
N1 C43 H43 126.3 . . ?
N4 C44 N3 112.0(6) . . ?
N4 C44 H44 124.0 . . ?
N3 C44 H44 124.0 . . ?
C46 C45 N4 110.8(6) . . ?
C46 C45 H45 124.6 . . ?
N4 C45 H45 124.6 . . ?
N3 C46 C45 105.9(6) . . ?
N3 C46 H46 127.1 . . ?
C45 C46 H46 127.1 . . ?
C52 C47 C48 119.4(6) . . ?
C52 C47 N1 118.8(6) . . ?
C48 C47 N1 121.7(6) . . ?
C47 C48 C49 119.2(6) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C50 C49 C48 121.9(6) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C51 C50 C49 115.8(5) . . ?
C51 C50 C56 121.3(6) . . ?
C49 C50 C56 122.8(6) . . ?
C50 C51 C52 122.3(6) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C47 C52 C51 121.2(6) . . ?
C47 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C58 C53 C54 118.5(6) . . ?
C58 C53 N3 121.7(6) . . ?
C54 C53 N3 119.8(6) . . ?
C53 C54 C55 120.4(6) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 122.0(6) . . ?
C56 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
C55 C56 C57 116.2(6) . . ?
C55 C56 C50 122.2(6) . . ?
C57 C56 C50 121.5(6) . . ?
C58 C57 C56 120.5(6) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C53 C58 C57 122.3(7) . . ?
C53 C58 H58 118.9 . . ?
C57 C58 H58 118.9 . . ?
N6 C59 N5 112.1(6) . . ?
N6 C59 H59 124.0 . . ?
N5 C59 H59 124.0 . . ?
C61 C60 N6 112.8(6) . . ?
C61 C60 H60 123.6 . . ?
N6 C60 H60 123.6 . . ?
C60 C61 N5 105.1(6) . . ?
C60 C61 H61 127.5 . . ?
N5 C61 H61 127.5 . . ?
N8 C62 N7 113.7(6) . . ?
N8 C62 H62 123.1 . . ?
N7 C62 H62 123.1 . . ?
N8 C63 C64 110.8(6) . . ?
N8 C63 H63 124.6 . . ?
C64 C63 H63 124.6 . . ?
N7 C64 C63 106.0(6) . . ?
N7 C64 H64 127.0 . . ?
C63 C64 H64 127.0 . . ?
C66 C65 C70 119.4(5) . . ?
C66 C65 N5 120.6(6) . . ?
C70 C65 N5 120.0(6) . . ?
C65 C66 C67 120.6(6) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C66 C67 C68 123.1(6) . . ?
C66 C67 H67 118.4 . . ?
C68 C67 H67 118.4 . . ?
C69 C68 C67 114.5(5) . . ?
C69 C68 C74 122.7(6) . . ?
C67 C68 C74 122.8(6) . . ?
C68 C69 C70 123.7(6) . . ?
C68 C69 H69 118.1 . . ?
C70 C69 H69 118.1 . . ?
C65 C70 C69 118.6(6) . . ?
C65 C70 H70 120.7 . . ?
C69 C70 H70 120.7 . . ?
C72 C71 C76 117.7(6) . . ?
C72 C71 N7 121.7(6) . . ?
C76 C71 N7 120.6(6) . . ?
C73 C72 C71 121.7(7) . . ?
C73 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C72 C73 C74 122.7(7) . . ?
C72 C73 H73 118.6 . . ?
C74 C73 H73 118.6 . . ?
C75 C74 C73 115.7(6) . . ?
C75 C74 C68 123.6(6) . . ?
C73 C74 C68 120.7(6) . . ?
C74 C75 C76 123.2(6) . . ?
C74 C75 H75 118.4 . . ?
C76 C75 H75 118.4 . . ?
C71 C76 C75 119.0(6) . . ?
C71 C76 H76 120.5 . . ?
C75 C76 H76 120.5 . . ?
N9 C77 C78 173.8(19) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N10 C79 C80 176.9(16) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 N2 C41 -12.5(6) . . . . ?
O2 Co1 N2 C41 92.3(6) 3_656 . . . ?
N6 Co1 N2 C41 138(4) . . . . ?
O6 Co1 N2 C41 -103.8(5) . . . . ?
O5 Co1 N2 C41 -164.7(5) . . . . ?
O1 Co1 N2 C42 173.9(6) . . . . ?
O2 Co1 N2 C42 -81.3(6) 3_656 . . . ?
N6 Co1 N2 C42 -36(4) . . . . ?
O6 Co1 N2 C42 82.6(6) . . . . ?
O5 Co1 N2 C42 21.7(6) . . . . ?
O8 Co2 N4 C44 -163.9(5) 4_666 . . . ?
O7 Co2 N4 C44 94.5(5) 2_655 . . . ?
O4 Co2 N4 C44 -9.1(5) 4_565 . . . ?
N8 Co2 N4 C44 -54(4) 1_665 . . . ?
O3 Co2 N4 C44 -70.1(5) 4_565 . . . ?
C8 Co2 N4 C44 -40.0(6) 4_565 . . . ?
O8 Co2 N4 C45 18.2(6) 4_666 . . . ?
O7 Co2 N4 C45 -83.5(6) 2_655 . . . ?
O4 Co2 N4 C45 172.9(6) 4_565 . . . ?
N8 Co2 N4 C45 128(4) 1_665 . . . ?
O3 Co2 N4 C45 112.0(6) 4_565 . . . ?
C8 Co2 N4 C45 142.1(6) 4_565 . . . ?
O1 Co1 N6 C59 -168.2(6) . . . . ?
O2 Co1 N6 C59 87.0(6) 3_656 . . . ?
N2 Co1 N6 C59 42(4) . . . . ?
O6 Co1 N6 C59 -76.8(6) . . . . ?
O5 Co1 N6 C59 -16.1(6) . . . . ?
O1 Co1 N6 C60 9.7(6) . . . . ?
O2 Co1 N6 C60 -95.0(6) 3_656 . . . ?
N2 Co1 N6 C60 -140(4) . . . . ?
O6 Co1 N6 C60 101.2(6) . . . . ?
O5 Co1 N6 C60 161.9(6) . . . . ?
O2 Co1 O1 C1 18.6(6) 3_656 . . . ?
N2 Co1 O1 C1 105.2(6) . . . . ?
N6 Co1 O1 C1 -73.2(6) . . . . ?
O6 Co1 O1 C1 -164.0(6) . . . . ?
O5 Co1 O1 C1 -163.6(5) . . . . ?
O1 Co1 O5 C21 3.8(6) . . . . ?
O2 Co1 O5 C21 -178.4(4) 3_656 . . . ?
N2 Co1 O5 C21 93.7(4) . . . . ?
N6 Co1 O5 C21 -89.0(4) . . . . ?
O6 Co1 O5 C21 4.3(4) . . . . ?
O1 Co1 O6 C21 175.5(4) . . . . ?
O2 Co1 O6 C21 -13.6(8) 3_656 . . . ?
N2 Co1 O6 C21 -97.0(4) . . . . ?
N6 Co1 O6 C21 80.3(4) . . . . ?
O5 Co1 O6 C21 -4.2(4) . . . . ?
Co1 O1 C1 O2 26.3(10) . . . . ?
Co1 O1 C1 C2 -154.4(4) . . . . ?
Co1 O2 C1 O1 -90.3(8) 3_656 . . . ?
Co1 O2 C1 C2 90.5(8) 3_656 . . . ?
O1 C1 C2 C7 -2.0(9) . . . . ?
O2 C1 C2 C7 177.3(6) . . . . ?
O1 C1 C2 C3 178.2(6) . . . . ?
O2 C1 C2 C3 -2.4(9) . . . . ?
C7 C2 C3 C4 3.8(10) . . . . ?
C1 C2 C3 C4 -176.5(6) . . . . ?
C2 C3 C4 C5 -3.0(10) . . . . ?
C3 C4 C5 C6 1.6(10) . . . . ?
C3 C4 C5 C15 -178.6(6) . . . . ?
C4 C5 C6 C7 -1.1(10) . . . . ?
C15 C5 C6 C7 179.0(6) . . . . ?
C5 C6 C7 C2 2.1(11) . . . . ?
C3 C2 C7 C6 -3.4(10) . . . . ?
C1 C2 C7 C6 176.9(6) . . . . ?
Co2 O3 C8 O4 -3.6(6) 4_566 . . . ?
Co2 O3 C8 C9 173.8(5) 4_566 . . . ?
Co2 O4 C8 O3 3.8(7) 4_566 . . . ?
Co2 O4 C8 C9 -173.7(5) 4_566 . . . ?
O3 C8 C9 C10 -164.9(7) . . . . ?
O4 C8 C9 C10 12.7(10) . . . . ?
Co2 C8 C9 C10 -41(6) 4_566 . . . ?
O3 C8 C9 C14 14.1(10) . . . . ?
O4 C8 C9 C14 -168.4(6) . . . . ?
Co2 C8 C9 C14 138(5) 4_566 . . . ?
C14 C9 C10 C11 -3.5(11) . . . . ?
C8 C9 C10 C11 175.5(7) . . . . ?
C9 C10 C11 C12 2.4(12) . . . . ?
C10 C11 C12 C13 1.6(11) . . . . ?
C10 C11 C12 C17 -178.9(7) . . . . ?
C11 C12 C13 C14 -4.3(10) . . . . ?
C17 C12 C13 C14 176.1(6) . . . . ?
C10 C9 C14 C13 0.6(11) . . . . ?
C8 C9 C14 C13 -178.4(6) . . . . ?
C12 C13 C14 C9 3.4(10) . . . . ?
C4 C5 C15 C20 140.5(7) . . . . ?
C6 C5 C15 C20 -39.7(10) . . . . ?
C4 C5 C15 C16 -37.6(9) . . . . ?
C6 C5 C15 C16 142.2(7) . . . . ?
C20 C15 C16 C17 -0.8(10) . . . . ?
C5 C15 C16 C17 177.3(6) . . . . ?
C15 C16 C17 C18 -1.8(11) . . . . ?
C15 C16 C17 C12 178.6(6) . . . . ?
C11 C12 C17 C18 -137.7(8) . . . . ?
C13 C12 C17 C18 41.8(10) . . . . ?
C11 C12 C17 C16 41.9(10) . . . . ?
C13 C12 C17 C16 -138.6(7) . . . . ?
C16 C17 C18 C19 2.6(12) . . . . ?
C12 C17 C18 C19 -177.8(7) . . . . ?
C17 C18 C19 C20 -0.9(14) . . . . ?
C16 C15 C20 C19 2.6(11) . . . . ?
C5 C15 C20 C19 -175.5(7) . . . . ?
C18 C19 C20 C15 -1.8(14) . . . . ?
Co1 O5 C21 O6 -7.6(7) . . . . ?
Co1 O5 C21 C22 169.4(6) . . . . ?
Co1 O6 C21 O5 7.7(7) . . . . ?
Co1 O6 C21 C22 -169.4(5) . . . . ?
O5 C21 C22 C23 -14.6(10) . . . . ?
O6 C21 C22 C23 162.5(6) . . . . ?
O5 C21 C22 C27 169.9(7) . . . . ?
O6 C21 C22 C27 -13.0(10) . . . . ?
C27 C22 C23 C24 1.6(10) . . . . ?
C21 C22 C23 C24 -174.1(6) . . . . ?
C22 C23 C24 C25 0.5(11) . . . . ?
C23 C24 C25 C26 -2.8(10) . . . . ?
C23 C24 C25 C35 177.3(6) . . . . ?
C24 C25 C26 C27 3.3(10) . . . . ?
C35 C25 C26 C27 -176.9(6) . . . . ?
C23 C22 C27 C26 -1.2(11) . . . . ?
C21 C22 C27 C26 174.4(6) . . . . ?
C25 C26 C27 C22 -1.3(11) . . . . ?
Co2 O7 C28 O8 91.7(8) 2_645 . . . ?
Co2 O7 C28 C29 -82.6(9) 2_645 . . . ?
Co2 O8 C28 O7 -33.9(11) 4_465 . . . ?
Co2 O8 C28 C29 140.7(5) 4_465 . . . ?
O7 C28 C29 C34 -175.6(6) . . . . ?
O8 C28 C29 C34 9.6(9) . . . . ?
O7 C28 C29 C30 7.5(9) . . . . ?
O8 C28 C29 C30 -167.3(6) . . . . ?
C34 C29 C30 C31 -4.2(9) . . . . ?
C28 C29 C30 C31 172.7(6) . . . . ?
C29 C30 C31 C32 1.5(10) . . . . ?
C30 C31 C32 C33 0.3(10) . . . . ?
C30 C31 C32 C37 -176.5(6) . . . . ?
C31 C32 C33 C34 0.7(10) . . . . ?
C37 C32 C33 C34 177.6(6) . . . . ?
C30 C29 C34 C33 5.3(10) . . . . ?
C28 C29 C34 C33 -171.6(6) . . . . ?
C32 C33 C34 C29 -3.6(10) . . . . ?
C24 C25 C35 C36 -19.8(9) . . . . ?
C26 C25 C35 C36 160.3(6) . . . . ?
C24 C25 C35 C40 157.9(6) . . . . ?
C26 C25 C35 C40 -22.0(10) . . . . ?
C40 C35 C36 C37 -0.7(9) . . . . ?
C25 C35 C36 C37 177.1(6) . . . . ?
C35 C36 C37 C38 2.1(9) . . . . ?
C35 C36 C37 C32 -176.7(6) . . . . ?
C31 C32 C37 C38 -164.3(6) . . . . ?
C33 C32 C37 C38 19.0(9) . . . . ?
C31 C32 C37 C36 14.4(10) . . . . ?
C33 C32 C37 C36 -162.3(6) . . . . ?
C36 C37 C38 C39 -1.9(9) . . . . ?
C32 C37 C38 C39 176.9(6) . . . . ?
C37 C38 C39 C40 0.3(10) . . . . ?
C38 C39 C40 C35 1.2(10) . . . . ?
C36 C35 C40 C39 -1.0(10) . . . . ?
C25 C35 C40 C39 -178.8(6) . . . . ?
C42 N2 C41 N1 1.4(8) . . . . ?
Co1 N2 C41 N1 -173.3(4) . . . . ?
C43 N1 C41 N2 -0.6(7) . . . . ?
C47 N1 C41 N2 176.1(5) . . . . ?
C41 N2 C42 C43 -1.6(8) . . . . ?
Co1 N2 C42 C43 173.1(5) . . . . ?
N2 C42 C43 N1 1.2(8) . . . . ?
C41 N1 C43 C42 -0.4(8) . . . . ?
C47 N1 C43 C42 -177.0(6) . . . . ?
C45 N4 C44 N3 0.5(7) . . . . ?
Co2 N4 C44 N3 -177.8(4) . . . . ?
C46 N3 C44 N4 -0.1(7) . . . . ?
C53 N3 C44 N4 178.5(5) . . . . ?
C44 N4 C45 C46 -0.8(8) . . . . ?
Co2 N4 C45 C46 177.6(5) . . . . ?
C44 N3 C46 C45 -0.4(7) . . . . ?
C53 N3 C46 C45 -178.9(6) . . . . ?
N4 C45 C46 N3 0.7(8) . . . . ?
C43 N1 C47 C52 22.6(10) . . . . ?
C41 N1 C47 C52 -153.5(7) . . . . ?
C43 N1 C47 C48 -158.7(7) . . . . ?
C41 N1 C47 C48 25.2(10) . . . . ?
C52 C47 C48 C49 0.6(12) . . . . ?
N1 C47 C48 C49 -178.1(6) . . . . ?
C47 C48 C49 C50 -2.3(12) . . . . ?
C48 C49 C50 C51 2.8(11) . . . . ?
C48 C49 C50 C56 -178.6(7) . . . . ?
C49 C50 C51 C52 -1.7(11) . . . . ?
C56 C50 C51 C52 179.7(6) . . . . ?
C48 C47 C52 C51 0.5(12) . . . . ?
N1 C47 C52 C51 179.2(6) . . . . ?
C50 C51 C52 C47 0.1(12) . . . . ?
C44 N3 C53 C58 -16.2(10) . . . . ?
C46 N3 C53 C58 162.2(7) . . . . ?
C44 N3 C53 C54 165.0(6) . . . . ?
C46 N3 C53 C54 -16.7(10) . . . . ?
C58 C53 C54 C55 1.2(11) . . . . ?
N3 C53 C54 C55 -179.9(6) . . . . ?
C53 C54 C55 C56 -1.2(11) . . . . ?
C54 C55 C56 C57 1.8(11) . . . . ?
C54 C55 C56 C50 178.2(6) . . . . ?
C51 C50 C56 C55 175.5(7) . . . . ?
C49 C50 C56 C55 -3.1(10) . . . . ?
C51 C50 C56 C57 -8.4(10) . . . . ?
C49 C50 C56 C57 173.1(7) . . . . ?
C55 C56 C57 C58 -2.6(11) . . . . ?
C50 C56 C57 C58 -179.0(7) . . . . ?
C54 C53 C58 C57 -2.1(12) . . . . ?
N3 C53 C58 C57 179.1(7) . . . . ?
C56 C57 C58 C53 2.8(13) . . . . ?
C60 N6 C59 N5 -0.4(8) . . . . ?
Co1 N6 C59 N5 178.0(4) . . . . ?
C61 N5 C59 N6 -0.1(8) . . . . ?
C65 N5 C59 N6 -179.2(5) . . . . ?
C59 N6 C60 C61 0.7(8) . . . . ?
Co1 N6 C60 C61 -177.7(5) . . . . ?
N6 C60 C61 N5 -0.8(8) . . . . ?
C59 N5 C61 C60 0.5(7) . . . . ?
C65 N5 C61 C60 179.6(6) . . . . ?
C63 N8 C62 N7 1.8(7) . . . . ?
Co2 N8 C62 N7 179.2(4) 1_445 . . . ?
C64 N7 C62 N8 -1.5(7) . . . . ?
C71 N7 C62 N8 -179.7(5) . . . . ?
C62 N8 C63 C64 -1.5(8) . . . . ?
Co2 N8 C63 C64 -178.7(4) 1_445 . . . ?
C62 N7 C64 C63 0.5(7) . . . . ?
C71 N7 C64 C63 178.6(6) . . . . ?
N8 C63 C64 N7 0.6(8) . . . . ?
C59 N5 C65 C66 153.5(7) . . . . ?
C61 N5 C65 C66 -25.5(10) . . . . ?
C59 N5 C65 C70 -23.5(10) . . . . ?
C61 N5 C65 C70 157.6(7) . . . . ?
C70 C65 C66 C67 -0.6(10) . . . . ?
N5 C65 C66 C67 -177.6(6) . . . . ?
C65 C66 C67 C68 2.3(11) . . . . ?
C66 C67 C68 C69 -2.2(10) . . . . ?
C66 C67 C68 C74 175.8(6) . . . . ?
C67 C68 C69 C70 0.6(11) . . . . ?
C74 C68 C69 C70 -177.4(7) . . . . ?
C66 C65 C70 C69 -0.9(11) . . . . ?
N5 C65 C70 C69 176.1(6) . . . . ?
C68 C69 C70 C65 0.9(12) . . . . ?
C64 N7 C71 C72 -156.1(7) . . . . ?
C62 N7 C71 C72 21.7(10) . . . . ?
C64 N7 C71 C76 24.9(10) . . . . ?
C62 N7 C71 C76 -157.3(6) . . . . ?
C76 C71 C72 C73 -0.6(11) . . . . ?
N7 C71 C72 C73 -179.6(7) . . . . ?
C71 C72 C73 C74 0.2(13) . . . . ?
C72 C73 C74 C75 0.6(12) . . . . ?
C72 C73 C74 C68 -178.1(7) . . . . ?
C69 C68 C74 C75 -3.2(10) . . . . ?
C67 C68 C74 C75 179.0(7) . . . . ?
C69 C68 C74 C73 175.4(7) . . . . ?
C67 C68 C74 C73 -2.4(10) . . . . ?
C73 C74 C75 C76 -1.0(10) . . . . ?
C68 C74 C75 C76 177.7(6) . . . . ?
C72 C71 C76 C75 0.3(10) . . . . ?
N7 C71 C76 C75 179.3(6) . . . . ?
C74 C75 C76 C71 0.6(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.055
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150520d
_database_code_depnum_ccdc_archive 'CCDC 1402588'
_audit_update_record             
;
2015-05-25 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H52 Co2 N12 O10'
_chemical_formula_weight         1339.10

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   32.800(3)
_cell_length_b                   12.5860(11)
_cell_length_c                   16.0471(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.928(3)
_cell_angle_gamma                90.00
_cell_volume                     5906.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2471
_cell_measurement_theta_min      2.456
_cell_measurement_theta_max      22.709

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2760
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8672
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_process_details   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            14741
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5205
_reflns_number_gt                3168
_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)+(0.0367P)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         5205
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.7500 0.2500 0.5000 0.0322(2) Uani 1 2 d S . .
Co2 Co 0.5000 1.09442(6) 0.2500 0.0395(2) Uani 1 2 d S . .
N1 N 0.71307(10) 0.5813(2) 0.48708(19) 0.0378(8) Uani 1 1 d . . .
N2 N 0.74087(10) 0.4207(2) 0.48591(19) 0.0383(8) Uani 1 1 d . . .
N3 N 0.61316(10) 0.8890(2) 0.38084(19) 0.0351(7) Uani 1 1 d . . .
N4 N 0.55654(10) 0.9985(2) 0.2978(2) 0.0411(8) Uani 1 1 d . . .
N5 N 0.67095(10) 0.7682(2) 0.70164(19) 0.0371(8) Uani 1 1 d . . .
N6 N 0.70059(9) 0.7676(2) 0.85598(19) 0.0364(8) Uani 1 1 d . . .
O1 O 0.70166(9) 0.2558(2) 0.55051(17) 0.0510(7) Uani 1 1 d . . .
O2 O 0.64929(13) 0.1361(3) 0.5281(3) 0.1197(17) Uani 1 1 d . . .
O3 O 0.51206(11) 0.1969(3) 1.1729(3) 0.0831(11) Uani 1 1 d . . .
O4 O 0.48792(13) 0.0758(3) 1.0646(3) 0.0958(12) Uani 1 1 d . . .
O5 O 0.40503(19) 0.0265(4) 0.9225(3) 0.166(2) Uani 1 1 d . . .
H5C H 0.3861 0.0602 0.9352 0.199 Uiso 1 1 d R . .
H5D H 0.4318 0.0392 0.9652 0.199 Uiso 1 1 d R . .
C1 C 0.66828(14) 0.2221(4) 0.5587(3) 0.0518(11) Uani 1 1 d . . .
C2 C 0.64953(12) 0.2913(3) 0.6103(2) 0.0408(10) Uani 1 1 d . . .
C3 C 0.60526(13) 0.2770(3) 0.5972(3) 0.0513(11) Uani 1 1 d . . .
H3 H 0.5866 0.2274 0.5537 0.062 Uiso 1 1 calc R . .
C4 C 0.58835(13) 0.3349(3) 0.6474(3) 0.0464(10) Uani 1 1 d . . .
H4 H 0.5583 0.3241 0.6366 0.056 Uiso 1 1 calc R . .
C5 C 0.61503(12) 0.4090(3) 0.7139(2) 0.0358(9) Uani 1 1 d . . .
C6 C 0.65846(13) 0.4263(3) 0.7234(3) 0.0442(10) Uani 1 1 d . . .
H6 H 0.6767 0.4783 0.7647 0.053 Uiso 1 1 calc R . .
C7 C 0.67560(13) 0.3685(3) 0.6731(3) 0.0452(10) Uani 1 1 d . . .
H7 H 0.7052 0.3816 0.6817 0.054 Uiso 1 1 calc R . .
C8 C 0.50470(15) 0.1640(4) 1.0936(4) 0.0586(13) Uani 1 1 d . . .
C9 C 0.51802(12) 0.2366(3) 1.0357(3) 0.0434(10) Uani 1 1 d . . .
C10 C 0.51570(12) 0.2027(3) 0.9513(3) 0.0451(10) Uani 1 1 d . . .
H10 H 0.5055 0.1344 0.9300 0.054 Uiso 1 1 calc R . .
C11 C 0.52834(12) 0.2693(3) 0.8990(3) 0.0419(10) Uani 1 1 d . . .
H11 H 0.5261 0.2452 0.8422 0.050 Uiso 1 1 calc R . .
C12 C 0.54440(12) 0.3718(3) 0.9288(2) 0.0370(9) Uani 1 1 d . . .
C13 C 0.54640(13) 0.4046(3) 1.0133(3) 0.0477(11) Uani 1 1 d . . .
H13 H 0.5569 0.4726 1.0353 0.057 Uiso 1 1 calc R . .
C14 C 0.53314(13) 0.3385(4) 1.0651(3) 0.0505(11) Uani 1 1 d . . .
H14 H 0.5344 0.3631 1.1209 0.061 Uiso 1 1 calc R . .
C15 C 0.59759(12) 0.4621(3) 0.7743(2) 0.0369(9) Uani 1 1 d . . .
C16 C 0.57611(11) 0.4008(3) 0.8143(2) 0.0356(9) Uani 1 1 d . . .
H16 H 0.5713 0.3291 0.7989 0.043 Uiso 1 1 calc R . .
C17 C 0.56144(12) 0.4422(3) 0.8765(2) 0.0362(9) Uani 1 1 d . . .
C18 C 0.56608(14) 0.5514(3) 0.8926(3) 0.0518(11) Uani 1 1 d . . .
H18 H 0.5551 0.5827 0.9310 0.062 Uiso 1 1 calc R . .
C19 C 0.58686(14) 0.6136(3) 0.8518(3) 0.0560(12) Uani 1 1 d . . .
H19 H 0.5895 0.6864 0.8628 0.067 Uiso 1 1 calc R . .
C20 C 0.60364(13) 0.5695(3) 0.7950(3) 0.0487(11) Uani 1 1 d . . .
H20 H 0.6190 0.6117 0.7707 0.058 Uiso 1 1 calc R . .
C21 C 0.71194(13) 0.4762(3) 0.5047(2) 0.0425(10) Uani 1 1 d . . .
H21 H 0.6930 0.4467 0.5275 0.051 Uiso 1 1 calc R . .
C22 C 0.76175(14) 0.4939(3) 0.4556(3) 0.0501(11) Uani 1 1 d . . .
H22 H 0.7845 0.4784 0.4381 0.060 Uiso 1 1 calc R . .
C23 C 0.74479(14) 0.5919(3) 0.4545(3) 0.0516(11) Uani 1 1 d . . .
H23 H 0.7531 0.6544 0.4353 0.062 Uiso 1 1 calc R . .
C24 C 0.57996(12) 0.9528(3) 0.3796(3) 0.0421(10) Uani 1 1 d . . .
H24 H 0.5743 0.9635 0.4308 0.050 Uiso 1 1 calc R . .
C25 C 0.57605(13) 0.9622(3) 0.2434(3) 0.0457(10) Uani 1 1 d . . .
H25 H 0.5668 0.9814 0.1815 0.055 Uiso 1 1 calc R . .
C26 C 0.61040(13) 0.8950(3) 0.2927(3) 0.0465(10) Uani 1 1 d . . .
H26 H 0.6288 0.8594 0.2715 0.056 Uiso 1 1 calc R . .
C27 C 0.70627(12) 0.7374(3) 0.7841(2) 0.0400(10) Uani 1 1 d . . .
H27 H 0.7315 0.6993 0.7887 0.048 Uiso 1 1 calc R . .
C28 C 0.65960(13) 0.8211(3) 0.8190(3) 0.0431(10) Uani 1 1 d . . .
H28 H 0.6465 0.8520 0.8537 0.052 Uiso 1 1 calc R . .
C29 C 0.64119(13) 0.8220(3) 0.7247(3) 0.0465(11) Uani 1 1 d . . .
H29 H 0.6137 0.8532 0.6835 0.056 Uiso 1 1 calc R . .
C30 C 0.68882(12) 0.6646(3) 0.5058(3) 0.0371(9) Uani 1 1 d . . .
C31 C 0.66440(11) 0.7362(3) 0.4352(2) 0.0360(9) Uani 1 1 d . . .
H31 H 0.6636 0.7301 0.3767 0.043 Uiso 1 1 calc R . .
C32 C 0.64119(12) 0.8174(3) 0.4541(2) 0.0357(9) Uani 1 1 d . . .
C33 C 0.64361(11) 0.8284(3) 0.5420(2) 0.0369(9) Uani 1 1 d . . .
H33 H 0.6290 0.8848 0.5549 0.044 Uiso 1 1 calc R . .
C34 C 0.66805(11) 0.7544(3) 0.6108(2) 0.0359(9) Uani 1 1 d . . .
C35 C 0.69037(12) 0.6718(3) 0.5928(2) 0.0406(10) Uani 1 1 d . . .
H35 H 0.7063 0.6216 0.6387 0.049 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 O1 2.083(2) 7_656 ?
Co1 O1 2.083(2) . ?
Co1 N6 2.150(3) 6_565 ?
Co1 N6 2.150(3) 4_646 ?
Co1 N2 2.167(3) 7_656 ?
Co1 N2 2.167(3) . ?
Co2 O3 1.948(3) 1_564 ?
Co2 O3 1.948(3) 2_666 ?
Co2 N4 2.049(3) . ?
Co2 N4 2.049(3) 2_655 ?
N1 C21 1.357(4) . ?
N1 C23 1.366(4) . ?
N1 C30 1.428(4) . ?
N2 C21 1.319(4) . ?
N2 C22 1.362(5) . ?
N3 C24 1.346(4) . ?
N3 C26 1.377(4) . ?
N3 C32 1.436(4) . ?
N4 C24 1.315(4) . ?
N4 C25 1.374(4) . ?
N5 C27 1.362(4) . ?
N5 C29 1.370(4) . ?
N5 C34 1.428(4) . ?
N6 C27 1.305(4) . ?
N6 C28 1.374(4) . ?
N6 Co1 2.150(3) 4_656 ?
O1 C1 1.236(4) . ?
O2 C1 1.233(5) . ?
O3 C8 1.253(5) . ?
O3 Co2 1.948(3) 1_546 ?
O4 C8 1.234(6) . ?
O5 H5C 0.8500 . ?
O5 H5D 0.8500 . ?
C1 C2 1.511(5) . ?
C2 C3 1.382(5) . ?
C2 C7 1.382(5) . ?
C3 C4 1.375(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(5) . ?
C5 C15 1.489(5) . ?
C6 C7 1.381(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.501(5) . ?
C9 C14 1.379(5) . ?
C9 C10 1.389(5) . ?
C10 C11 1.376(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(5) . ?
C12 C17 1.492(5) . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.383(5) . ?
C15 C20 1.384(5) . ?
C16 C17 1.391(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(5) . ?
C18 C19 1.382(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.350(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.343(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.351(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.377(5) . ?
C30 C31 1.384(5) . ?
C31 C32 1.387(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(4) . ?
C33 C34 1.388(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.375(5) . ?
C35 H35 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 180.00(5) 7_656 . ?
O1 Co1 N6 85.08(10) 7_656 6_565 ?
O1 Co1 N6 94.92(10) . 6_565 ?
O1 Co1 N6 94.92(10) 7_656 4_646 ?
O1 Co1 N6 85.08(10) . 4_646 ?
N6 Co1 N6 180.000(1) 6_565 4_646 ?
O1 Co1 N2 84.98(11) 7_656 7_656 ?
O1 Co1 N2 95.02(11) . 7_656 ?
N6 Co1 N2 90.63(11) 6_565 7_656 ?
N6 Co1 N2 89.37(11) 4_646 7_656 ?
O1 Co1 N2 95.02(11) 7_656 . ?
O1 Co1 N2 84.98(11) . . ?
N6 Co1 N2 89.37(11) 6_565 . ?
N6 Co1 N2 90.63(11) 4_646 . ?
N2 Co1 N2 180.000(1) 7_656 . ?
O3 Co2 O3 97.1(2) 1_564 2_666 ?
O3 Co2 N4 102.62(13) 1_564 . ?
O3 Co2 N4 124.19(14) 2_666 . ?
O3 Co2 N4 124.19(14) 1_564 2_655 ?
O3 Co2 N4 102.62(13) 2_666 2_655 ?
N4 Co2 N4 107.77(17) . 2_655 ?
C21 N1 C23 105.8(3) . . ?
C21 N1 C30 127.0(3) . . ?
C23 N1 C30 127.0(3) . . ?
C21 N2 C22 104.8(3) . . ?
C21 N2 Co1 125.5(3) . . ?
C22 N2 Co1 129.7(3) . . ?
C24 N3 C26 106.0(3) . . ?
C24 N3 C32 126.9(3) . . ?
C26 N3 C32 126.5(3) . . ?
C24 N4 C25 105.1(3) . . ?
C24 N4 Co2 130.7(3) . . ?
C25 N4 Co2 124.1(2) . . ?
C27 N5 C29 105.9(3) . . ?
C27 N5 C34 126.3(3) . . ?
C29 N5 C34 127.6(3) . . ?
C27 N6 C28 105.3(3) . . ?
C27 N6 Co1 125.4(2) . 4_656 ?
C28 N6 Co1 128.9(2) . 4_656 ?
C1 O1 Co1 153.7(3) . . ?
C8 O3 Co2 115.2(3) . 1_546 ?
H5C O5 H5D 108.3 . . ?
O2 C1 O1 124.8(4) . . ?
O2 C1 C2 117.8(4) . . ?
O1 C1 C2 117.4(4) . . ?
C3 C2 C7 117.5(4) . . ?
C3 C2 C1 120.2(4) . . ?
C7 C2 C1 122.3(3) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 121.6(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 116.8(3) . . ?
C6 C5 C15 122.6(3) . . ?
C4 C5 C15 120.5(3) . . ?
C5 C6 C7 121.7(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O4 C8 O3 121.8(4) . . ?
O4 C8 C9 121.3(5) . . ?
O3 C8 C9 116.8(5) . . ?
C14 C9 C10 118.1(4) . . ?
C14 C9 C8 121.0(4) . . ?
C10 C9 C8 120.9(4) . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 121.6(4) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 117.0(3) . . ?
C13 C12 C17 120.6(4) . . ?
C11 C12 C17 122.3(3) . . ?
C14 C13 C12 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C9 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C16 C15 C20 118.8(4) . . ?
C16 C15 C5 118.5(4) . . ?
C20 C15 C5 122.6(3) . . ?
C15 C16 C17 122.6(4) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 117.3(3) . . ?
C16 C17 C12 121.4(4) . . ?
C18 C17 C12 121.2(3) . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C15 119.7(4) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
N2 C21 N1 112.2(3) . . ?
N2 C21 H21 123.9 . . ?
N1 C21 H21 123.9 . . ?
C23 C22 N2 110.6(4) . . ?
C23 C22 H22 124.7 . . ?
N2 C22 H22 124.7 . . ?
C22 C23 N1 106.6(4) . . ?
C22 C23 H23 126.7 . . ?
N1 C23 H23 126.7 . . ?
N4 C24 N3 112.2(3) . . ?
N4 C24 H24 123.9 . . ?
N3 C24 H24 123.9 . . ?
C26 C25 N4 110.0(3) . . ?
C26 C25 H25 125.0 . . ?
N4 C25 H25 125.0 . . ?
C25 C26 N3 106.7(3) . . ?
C25 C26 H26 126.7 . . ?
N3 C26 H26 126.7 . . ?
N6 C27 N5 112.1(3) . . ?
N6 C27 H27 123.9 . . ?
N5 C27 H27 123.9 . . ?
C29 C28 N6 110.0(3) . . ?
C29 C28 H28 125.0 . . ?
N6 C28 H28 125.0 . . ?
C28 C29 N5 106.6(3) . . ?
C28 C29 H29 126.7 . . ?
N5 C29 H29 126.7 . . ?
C35 C30 C31 121.9(3) . . ?
C35 C30 N1 119.6(3) . . ?
C31 C30 N1 118.5(3) . . ?
C30 C31 C32 118.2(3) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 N3 119.5(3) . . ?
C31 C32 N3 119.6(3) . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 N5 120.7(3) . . ?
C33 C34 N5 118.5(3) . . ?
C34 C35 C30 118.9(3) . . ?
C34 C35 H35 120.5 . . ?
C30 C35 H35 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 N2 C21 177.6(3) 7_656 . . . ?
O1 Co1 N2 C21 -2.4(3) . . . . ?
N6 Co1 N2 C21 92.6(3) 6_565 . . . ?
N6 Co1 N2 C21 -87.4(3) 4_646 . . . ?
N2 Co1 N2 C21 64(100) 7_656 . . . ?
O1 Co1 N2 C22 -1.2(3) 7_656 . . . ?
O1 Co1 N2 C22 178.8(3) . . . . ?
N6 Co1 N2 C22 -86.2(3) 6_565 . . . ?
N6 Co1 N2 C22 93.8(3) 4_646 . . . ?
N2 Co1 N2 C22 -115(100) 7_656 . . . ?
O3 Co2 N4 C24 142.3(3) 1_564 . . . ?
O3 Co2 N4 C24 34.6(4) 2_666 . . . ?
N4 Co2 N4 C24 -85.1(3) 2_655 . . . ?
O3 Co2 N4 C25 -42.7(3) 1_564 . . . ?
O3 Co2 N4 C25 -150.5(3) 2_666 . . . ?
N4 Co2 N4 C25 89.9(3) 2_655 . . . ?
O1 Co1 O1 C1 -32(100) 7_656 . . . ?
N6 Co1 O1 C1 52.1(6) 6_565 . . . ?
N6 Co1 O1 C1 -127.9(6) 4_646 . . . ?
N2 Co1 O1 C1 -39.0(6) 7_656 . . . ?
N2 Co1 O1 C1 141.0(6) . . . . ?
Co1 O1 C1 O2 6.4(10) . . . . ?
Co1 O1 C1 C2 -173.8(4) . . . . ?
O2 C1 C2 C3 -20.8(6) . . . . ?
O1 C1 C2 C3 159.4(4) . . . . ?
O2 C1 C2 C7 157.6(4) . . . . ?
O1 C1 C2 C7 -22.2(6) . . . . ?
C7 C2 C3 C4 -2.3(6) . . . . ?
C1 C2 C3 C4 176.2(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C3 C4 C5 C6 3.6(6) . . . . ?
C3 C4 C5 C15 -173.4(4) . . . . ?
C4 C5 C6 C7 -3.6(6) . . . . ?
C15 C5 C6 C7 173.4(4) . . . . ?
C5 C6 C7 C2 0.7(6) . . . . ?
C3 C2 C7 C6 2.3(6) . . . . ?
C1 C2 C7 C6 -176.2(4) . . . . ?
Co2 O3 C8 O4 5.0(6) 1_546 . . . ?
Co2 O3 C8 C9 -174.0(3) 1_546 . . . ?
O4 C8 C9 C14 174.5(4) . . . . ?
O3 C8 C9 C14 -6.5(6) . . . . ?
O4 C8 C9 C10 -5.9(6) . . . . ?
O3 C8 C9 C10 173.1(4) . . . . ?
C14 C9 C10 C11 0.2(5) . . . . ?
C8 C9 C10 C11 -179.4(3) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C10 C11 C12 C13 -1.0(5) . . . . ?
C10 C11 C12 C17 175.4(3) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C17 C12 C13 C14 -176.4(3) . . . . ?
C12 C13 C14 C9 1.0(6) . . . . ?
C10 C9 C14 C13 -1.2(6) . . . . ?
C8 C9 C14 C13 178.5(3) . . . . ?
C6 C5 C15 C16 -132.2(4) . . . . ?
C4 C5 C15 C16 44.7(5) . . . . ?
C6 C5 C15 C20 45.2(5) . . . . ?
C4 C5 C15 C20 -137.9(4) . . . . ?
C20 C15 C16 C17 -1.8(5) . . . . ?
C5 C15 C16 C17 175.7(3) . . . . ?
C15 C16 C17 C18 4.7(5) . . . . ?
C15 C16 C17 C12 -171.2(3) . . . . ?
C13 C12 C17 C16 155.2(3) . . . . ?
C11 C12 C17 C16 -21.1(5) . . . . ?
C13 C12 C17 C18 -20.5(5) . . . . ?
C11 C12 C17 C18 163.2(4) . . . . ?
C16 C17 C18 C19 -3.5(6) . . . . ?
C12 C17 C18 C19 172.4(3) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C15 3.4(6) . . . . ?
C16 C15 C20 C19 -2.3(6) . . . . ?
C5 C15 C20 C19 -179.7(4) . . . . ?
C22 N2 C21 N1 0.6(4) . . . . ?
Co1 N2 C21 N1 -178.5(2) . . . . ?
C23 N1 C21 N2 0.3(4) . . . . ?
C30 N1 C21 N2 -175.1(3) . . . . ?
C21 N2 C22 C23 -1.3(4) . . . . ?
Co1 N2 C22 C23 177.8(3) . . . . ?
N2 C22 C23 N1 1.5(5) . . . . ?
C21 N1 C23 C22 -1.1(4) . . . . ?
C30 N1 C23 C22 174.4(3) . . . . ?
C25 N4 C24 N3 -0.4(4) . . . . ?
Co2 N4 C24 N3 175.3(2) . . . . ?
C26 N3 C24 N4 0.0(4) . . . . ?
C32 N3 C24 N4 -171.7(3) . . . . ?
C24 N4 C25 C26 0.6(4) . . . . ?
Co2 N4 C25 C26 -175.4(3) . . . . ?
N4 C25 C26 N3 -0.6(4) . . . . ?
C24 N3 C26 C25 0.4(4) . . . . ?
C32 N3 C26 C25 172.1(3) . . . . ?
C28 N6 C27 N5 -0.1(4) . . . . ?
Co1 N6 C27 N5 -174.0(2) 4_656 . . . ?
C29 N5 C27 N6 0.2(4) . . . . ?
C34 N5 C27 N6 175.4(3) . . . . ?
C27 N6 C28 C29 0.0(4) . . . . ?
Co1 N6 C28 C29 173.6(3) 4_656 . . . ?
N6 C28 C29 N5 0.1(4) . . . . ?
C27 N5 C29 C28 -0.2(4) . . . . ?
C34 N5 C29 C28 -175.3(3) . . . . ?
C21 N1 C30 C35 49.4(5) . . . . ?
C23 N1 C30 C35 -125.1(4) . . . . ?
C21 N1 C30 C31 -130.8(4) . . . . ?
C23 N1 C30 C31 54.7(5) . . . . ?
C35 C30 C31 C32 0.3(5) . . . . ?
N1 C30 C31 C32 -179.6(3) . . . . ?
C30 C31 C32 C33 2.1(5) . . . . ?
C30 C31 C32 N3 -176.0(3) . . . . ?
C24 N3 C32 C33 -16.5(5) . . . . ?
C26 N3 C32 C33 173.5(3) . . . . ?
C24 N3 C32 C31 161.7(3) . . . . ?
C26 N3 C32 C31 -8.3(5) . . . . ?
C31 C32 C33 C34 -2.8(5) . . . . ?
N3 C32 C33 C34 175.3(3) . . . . ?
C32 C33 C34 C35 1.1(5) . . . . ?
C32 C33 C34 N5 178.8(3) . . . . ?
C27 N5 C34 C35 27.9(5) . . . . ?
C29 N5 C34 C35 -157.9(4) . . . . ?
C27 N5 C34 C33 -149.7(4) . . . . ?
C29 N5 C34 C33 24.4(5) . . . . ?
C33 C34 C35 C30 1.2(5) . . . . ?
N5 C34 C35 C30 -176.4(3) . . . . ?
C31 C30 C35 C34 -1.9(5) . . . . ?
N1 C30 C35 C34 178.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.065
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_151021h
_database_code_depnum_ccdc_archive 'CCDC 1434301'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C27 H19 Co N2 O4, 0.18(C6 H14), 0.64(C3 H7 N O), 0.359(O), 0.35'
_chemical_formula_sum            'C30 H26 Co N3 O5'
_chemical_formula_weight         567.45

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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   27.805(3)
_cell_length_b                   9.3810(9)
_cell_length_c                   24.923(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.715(3)
_cell_angle_gamma                90.00
_cell_volume                     5905.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2721
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      21.601

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2351.9
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_process_details   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            14379
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5210
_reflns_number_gt                3121
_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)+(0.1068P)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         5210
_refine_ls_number_parameters     374
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1935
_refine_ls_wR_factor_gt          0.1627
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.038
_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 0.73297(2) 0.64693(7) 0.53005(3) 0.0347(2) Uani 1 1 d . . .
N1 N 0.6326(7) 0.332(2) 0.5358(7) 0.053(3) Uani 0.700(16) 1 d PU A 1
N2 N 0.69688(14) 0.4744(4) 0.54612(19) 0.0480(11) Uani 1 1 d . . .
N1' N 0.6320(18) 0.336(6) 0.5536(17) 0.053(3) Uani 0.300(16) 1 d P A 2
N3 N 0.6566(6) 0.8971(14) 0.2483(6) 0.171(5) Uani 0.640(4) 1 d PDU B 1
N4 N 0.5000 0.5924(15) 0.2500 0.171(5) Uani 0.719(7) 2 d SPD . 2
O1 O 0.66563(12) 0.7641(4) 0.48580(15) 0.0492(9) Uani 1 1 d . . .
O2 O 0.69190(12) 0.9286(4) 0.43853(15) 0.0515(9) Uani 1 1 d . . .
O3 O 0.72148(14) 0.5690(5) 0.44820(16) 0.0667(11) Uani 1 1 d . . .
O4 O 0.74791(13) 0.7263(4) 0.39892(15) 0.0608(10) Uani 1 1 d . . .
O5 O 0.6095(5) 0.7834(14) 0.1755(5) 0.178(4) Uani 0.640(4) 1 d PDU B 1
O6 O 0.5000 0.3695(16) 0.2500 0.178(4) Uani 0.719(7) 2 d SPD . 2
C1 C 0.65781(18) 0.8697(6) 0.4527(2) 0.0401(12) Uani 1 1 d . A .
C2 C 0.60306(16) 0.9342(5) 0.4281(2) 0.0378(11) Uani 1 1 d . . .
C3 C 0.56357(18) 0.8681(5) 0.4384(2) 0.0474(13) Uani 1 1 d . A .
H3 H 0.5706 0.7822 0.4588 0.057 Uiso 1 1 calc R . .
C4 C 0.51369(17) 0.9271(6) 0.4187(2) 0.0484(13) Uani 1 1 d . . .
H4 H 0.4874 0.8797 0.4256 0.058 Uiso 1 1 calc R A .
C5 C 0.50216(17) 1.0571(5) 0.38876(19) 0.0401(11) Uani 1 1 d . A .
C6 C 0.54179(19) 1.1205(6) 0.3765(2) 0.0514(14) Uani 1 1 d . . .
H6 H 0.5349 1.2050 0.3551 0.062 Uiso 1 1 calc R A .
C7 C 0.59147(18) 1.0581(6) 0.3961(2) 0.0490(13) Uani 1 1 d . A .
H7 H 0.6174 1.1013 0.3874 0.059 Uiso 1 1 calc R . .
C8 C 0.72555(19) 0.6120(6) 0.4026(2) 0.0500(14) Uani 1 1 d . A .
C9 C 0.69992(18) 0.5222(6) 0.3482(2) 0.0460(13) Uani 1 1 d . . .
C10 C 0.6682(2) 0.4089(6) 0.3469(2) 0.0593(15) Uani 1 1 d . A .
H10 H 0.6639 0.3850 0.3808 0.071 Uiso 1 1 calc R . .
C11 C 0.6428(2) 0.3303(6) 0.2965(2) 0.0603(16) Uani 1 1 d . . .
H11 H 0.6208 0.2556 0.2966 0.072 Uiso 1 1 calc R A .
C12 C 0.64918(18) 0.3602(6) 0.2451(2) 0.0469(13) Uani 1 1 d . . .
C13 C 0.6806(2) 0.4754(7) 0.2469(2) 0.0673(17) Uani 1 1 d . . .
H13 H 0.6846 0.5006 0.2129 0.081 Uiso 1 1 calc R A .
C14 C 0.7063(2) 0.5542(7) 0.2975(2) 0.0658(17) Uani 1 1 d . A .
H14 H 0.7281 0.6294 0.2976 0.079 Uiso 1 1 calc R . .
C15 C 0.45020(17) 1.1256(5) 0.3733(2) 0.0401(12) Uani 1 1 d . . .
C16 C 0.42576(17) 1.2081(6) 0.3232(2) 0.0431(12) Uani 1 1 d . A .
H16 H 0.4424 1.2200 0.2980 0.052 Uiso 1 1 calc R . .
C17 C 0.37722(18) 1.2739(6) 0.3093(2) 0.0462(13) Uani 1 1 d . . .
C18 C 0.35308(18) 1.2563(6) 0.3480(2) 0.0535(14) Uani 1 1 d . A .
H18 H 0.3207 1.2999 0.3398 0.064 Uiso 1 1 calc R . .
C19 C 0.37682(19) 1.1745(6) 0.3982(2) 0.0530(14) Uani 1 1 d . . .
H19 H 0.3603 1.1624 0.4236 0.064 Uiso 1 1 calc R A .
C20 C 0.42519(19) 1.1105(6) 0.4109(2) 0.0482(13) Uani 1 1 d . A .
H20 H 0.4412 1.0565 0.4451 0.058 Uiso 1 1 calc R . .
C21 C 0.6471(2) 0.4652(6) 0.5360(2) 0.0535(14) Uani 1 1 d . A .
H21 H 0.6247 0.5430 0.5297 0.064 Uiso 1 1 calc R C 1
C22 C 0.7129(4) 0.3334(11) 0.5479(7) 0.074(4) Uani 0.700(16) 1 d PU A 1
H22 H 0.7458 0.3044 0.5504 0.089 Uiso 0.700(16) 1 calc PR A 1
C23 C 0.6738(4) 0.2448(12) 0.5456(7) 0.085(4) Uani 0.700(16) 1 d PU A 1
H23 H 0.6751 0.1462 0.5498 0.102 Uiso 0.700(16) 1 calc PR A 1
C22' C 0.7178(11) 0.367(3) 0.5819(16) 0.074(4) Uani 0.300(16) 1 d P A 2
H22' H 0.7539 0.3554 0.6043 0.089 Uiso 0.300(16) 1 calc PR A 2
C23' C 0.6818(11) 0.279(3) 0.5825(17) 0.085(4) Uani 0.300(16) 1 d P A 2
H23' H 0.6889 0.1894 0.6002 0.102 Uiso 0.300(16) 1 calc PR A 2
C24 C 0.5808(2) 0.2788(7) 0.5322(3) 0.079(2) Uani 1 1 d . . .
H24A H 0.5859 0.2394 0.5702 0.095 Uiso 1 1 calc R A 1
H24B H 0.5684 0.2026 0.5033 0.095 Uiso 1 1 calc R A 1
C25 C 0.5388(2) 0.3938(7) 0.5153(3) 0.0662(17) Uani 1 1 d . A .
C26 C 0.5110(3) 0.4332(8) 0.4575(3) 0.0778(19) Uani 1 1 d . . .
H26 H 0.5178 0.3886 0.4281 0.093 Uiso 1 1 calc R A .
C27 C 0.5272(3) 0.4614(8) 0.5575(3) 0.0773(19) Uani 1 1 d . . .
H27 H 0.5453 0.4355 0.5970 0.093 Uiso 1 1 calc R A .
C28 C 0.6528(7) 0.8506(18) 0.1971(7) 0.184(6) Uani 0.640(4) 1 d PDU B 1
H28 H 0.6766 0.8641 0.1803 0.220 Uiso 0.640(4) 1 calc PR B 1
C29 C 0.6159(7) 0.850(2) 0.2678(9) 0.265(9) Uani 0.640(4) 1 d PDU B 1
H29A H 0.6140 0.9167 0.2961 0.398 Uiso 0.640(4) 1 calc PR B 1
H29B H 0.6250 0.7575 0.2857 0.398 Uiso 0.640(4) 1 calc PR B 1
H29C H 0.5822 0.8453 0.2344 0.398 Uiso 0.640(4) 1 calc PR B 1
C30 C 0.6985(6) 0.9831(19) 0.2903(7) 0.197(7) Uani 0.640(4) 1 d PDU B 1
H30A H 0.7226 0.9233 0.3211 0.296 Uiso 0.640(4) 1 calc PR B 1
H30B H 0.6836 1.0530 0.3071 0.296 Uiso 0.640(4) 1 calc PR B 1
H30C H 0.7173 1.0304 0.2706 0.296 Uiso 0.640(4) 1 calc PR B 1
C31 C 0.5111(7) 0.4743(16) 0.2823(6) 0.184(6) Uani 0.360(4) 1 d PD . 2
H31 H 0.5217 0.4700 0.3242 0.220 Uiso 0.360(4) 1 d PR B 2
C32 C 0.4777(12) 0.589(3) 0.1856(4) 0.265(9) Uani 0.360(4) 1 d PD . 2
H32A H 0.4745 0.4902 0.1741 0.398 Uiso 0.360(4) 1 d PR B 2
H32B H 0.4442 0.6353 0.1654 0.398 Uiso 0.360(4) 1 d PR B 2
H32C H 0.5038 0.6339 0.1755 0.398 Uiso 0.360(4) 1 d PR B 2
C33 C 0.5106(7) 0.7319(18) 0.2783(8) 0.197(7) Uani 0.360(4) 1 d PD . 2
H33A H 0.5212 0.7230 0.3201 0.296 Uiso 0.360(4) 1 d PR B 2
H33B H 0.5374 0.7823 0.2712 0.296 Uiso 0.360(4) 1 d PR B 2
H33C H 0.4779 0.7836 0.2611 0.296 Uiso 0.360(4) 1 d PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.011(4) 7_666 ?
Co1 O2 2.028(3) 7_666 ?
Co1 N2 2.031(4) . ?
Co1 O1 2.050(3) . ?
Co1 O3 2.062(4) . ?
Co1 Co1 2.8401(12) 7_666 ?
N1 C21 1.314(19) . ?
N1 C23 1.34(2) . ?
N1 C24 1.492(16) . ?
N2 C21 1.301(6) . ?
N2 C22' 1.31(3) . ?
N2 C22 1.390(12) . ?
N1' C23' 1.38(5) . ?
N1' C24 1.40(5) . ?
N1' C21 1.41(5) . ?
N3 C28 1.311(9) . ?
N3 C30 1.444(9) . ?
N3 C29 1.475(9) . ?
N4 C31 1.328(9) 2_655 ?
N4 C31 1.328(9) . ?
N4 C33 1.457(9) . ?
N4 C33 1.457(9) 2_655 ?
N4 C32 1.459(9) . ?
N4 C32 1.459(9) 2_655 ?
O1 C1 1.249(6) . ?
O2 C1 1.269(5) . ?
O2 Co1 2.028(3) 7_666 ?
O3 C8 1.255(6) . ?
O4 C8 1.262(6) . ?
O4 Co1 2.011(4) 7_666 ?
O5 C28 1.263(9) . ?
O6 C31 1.225(10) . ?
O6 C31 1.225(10) 2_655 ?
C1 C2 1.510(6) . ?
C2 C7 1.369(7) . ?
C2 C3 1.375(6) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(6) . ?
C5 C15 1.478(6) . ?
C6 C7 1.387(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.499(7) . ?
C9 C10 1.372(7) . ?
C9 C14 1.381(7) . ?
C10 C11 1.370(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(7) . ?
C12 C17 1.483(6) 2_645 ?
C13 C14 1.376(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.382(6) . ?
C15 C20 1.387(6) . ?
C16 C17 1.390(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(6) . ?
C17 C12 1.483(6) 2_665 ?
C18 C19 1.379(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22' 2.03(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.351(14) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C22' C23' 1.30(4) . ?
C22' H22' 0.9300 . ?
C23' H23' 0.9300 . ?
C24 C25 1.514(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.369(9) . ?
C25 C27 1.379(9) . ?
C26 C27 1.381(9) 5_666 ?
C26 H26 0.9300 . ?
C27 C26 1.381(9) 5_666 ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.30(3) 2_655 ?
C31 C31 1.46(3) 2_655 ?
C31 H31 0.9598 . ?
C32 C31 1.30(3) 2_655 ?
C32 C33 1.57(3) 2_655 ?
C32 H32A 0.9600 . ?
C32 H32B 0.9601 . ?
C32 H32C 0.9601 . ?
C33 C33 1.28(4) 2_655 ?
C33 C32 1.57(3) 2_655 ?
C33 H33A 0.9602 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9599 . ?

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
O4 Co1 O2 90.92(14) 7_666 7_666 ?
O4 Co1 N2 105.57(17) 7_666 . ?
O2 Co1 N2 99.19(15) 7_666 . ?
O4 Co1 O1 90.14(14) 7_666 . ?
O2 Co1 O1 163.09(14) 7_666 . ?
N2 Co1 O1 96.77(15) . . ?
O4 Co1 O3 162.75(17) 7_666 . ?
O2 Co1 O3 88.09(15) 7_666 . ?
N2 Co1 O3 91.58(17) . . ?
O1 Co1 O3 85.92(15) . . ?
O4 Co1 Co1 92.17(12) 7_666 7_666 ?
O2 Co1 Co1 85.67(10) 7_666 7_666 ?
N2 Co1 Co1 161.44(13) . 7_666 ?
O1 Co1 Co1 77.43(10) . 7_666 ?
O3 Co1 Co1 70.58(12) . 7_666 ?
C21 N1 C23 110.0(12) . . ?
C21 N1 C24 127.2(14) . . ?
C23 N1 C24 122.5(14) . . ?
C21 N2 C22' 102.4(12) . . ?
C21 N2 C22 104.1(5) . . ?
C22' N2 C22 37.0(12) . . ?
C21 N2 Co1 126.0(4) . . ?
C22' N2 Co1 129.2(13) . . ?
C22 N2 Co1 125.9(5) . . ?
C23' N1' C24 134(4) . . ?
C23' N1' C21 97(3) . . ?
C24 N1' C21 127(4) . . ?
C28 N3 C30 127.3(12) . . ?
C28 N3 C29 117.4(11) . . ?
C30 N3 C29 115.2(9) . . ?
C31 N4 C31 66.8(13) 2_655 . ?
C31 N4 C33 172.6(11) 2_655 . ?
C31 N4 C33 120.5(9) . . ?
C31 N4 C33 120.5(9) 2_655 2_655 ?
C31 N4 C33 172.6(11) . 2_655 ?
C33 N4 C33 52.2(15) . 2_655 ?
C31 N4 C32 55.2(12) 2_655 . ?
C31 N4 C32 122.0(11) . . ?
C33 N4 C32 117.5(9) . . ?
C33 N4 C32 65.3(14) 2_655 . ?
C31 N4 C32 122.0(11) 2_655 2_655 ?
C31 N4 C32 55.2(12) . 2_655 ?
C33 N4 C32 65.3(14) . 2_655 ?
C33 N4 C32 117.5(9) 2_655 2_655 ?
C32 N4 C32 177.2(18) . 2_655 ?
C1 O1 Co1 130.4(3) . . ?
C1 O2 Co1 120.6(3) . 7_666 ?
C8 O3 Co1 138.3(4) . . ?
C8 O4 Co1 113.3(3) . 7_666 ?
C31 O6 C31 73.3(14) . 2_655 ?
O1 C1 O2 125.8(4) . . ?
O1 C1 C2 117.0(4) . . ?
O2 C1 C2 117.2(4) . . ?
C7 C2 C3 118.6(4) . . ?
C7 C2 C1 121.9(4) . . ?
C3 C2 C1 119.4(4) . . ?
C2 C3 C4 121.0(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 C15 122.3(4) . . ?
C4 C5 C15 120.0(4) . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C2 C7 C6 121.4(4) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
O3 C8 O4 124.9(5) . . ?
O3 C8 C9 116.7(5) . . ?
O4 C8 C9 118.3(5) . . ?
C10 C9 C14 118.2(4) . . ?
C10 C9 C8 121.0(5) . . ?
C14 C9 C8 120.7(5) . . ?
C11 C10 C9 121.3(5) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 121.2(5) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 116.8(5) . . ?
C13 C12 C17 121.5(5) . 2_645 ?
C11 C12 C17 121.7(4) . 2_645 ?
C14 C13 C12 122.0(5) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C9 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C16 C15 C20 118.1(4) . . ?
C16 C15 C5 122.4(4) . . ?
C20 C15 C5 119.4(4) . . ?
C15 C16 C17 122.3(4) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 118.1(4) . . ?
C16 C17 C12 121.9(4) . 2_665 ?
C18 C17 C12 119.9(4) . 2_665 ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 121.0(4) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
N2 C21 N1 111.3(9) . . ?
N2 C21 N1' 115(2) . . ?
N1 C21 N1' 18.7(18) . . ?
N2 C21 C22' 38.9(8) . . ?
N1 C21 C22' 78.1(11) . . ?
N1' C21 C22' 77(2) . . ?
N2 C21 H21 124.3 . . ?
N1 C21 H21 124.3 . . ?
N1' C21 H21 117.4 . . ?
C22' C21 H21 150.7 . . ?
C23 C22 N2 110.0(8) . . ?
C23 C22 H22 125.0 . . ?
N2 C22 H22 125.0 . . ?
N1 C23 C22 104.1(11) . . ?
N1 C23 H23 127.9 . . ?
C22 C23 H23 127.9 . . ?
C23' C22' N2 112(2) . . ?
C23' C22' C21 74.3(17) . . ?
N2 C22' C21 38.7(8) . . ?
C23' C22' H22' 124.1 . . ?
N2 C22' H22' 124.1 . . ?
C21 C22' H22' 159.9 . . ?
C22' C23' N1' 111(3) . . ?
C22' C23' H23' 124.6 . . ?
N1' C23' H23' 124.6 . . ?
N1' C24 N1 17.6(16) . . ?
N1' C24 C25 112(2) . . ?
N1 C24 C25 113.1(9) . . ?
N1' C24 H24A 93.7 . . ?
N1 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
N1' C24 H24B 123.6 . . ?
N1 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C27 117.9(6) . . ?
C26 C25 C24 121.1(7) . . ?
C27 C25 C24 120.9(7) . . ?
C25 C26 C27 120.7(7) . 5_666 ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 5_666 . ?
C25 C27 C26 121.4(7) . 5_666 ?
C25 C27 H27 119.3 . . ?
C26 C27 H27 119.3 5_666 . ?
O5 C28 N3 104.8(12) . . ?
O5 C28 H28 127.6 . . ?
N3 C28 H28 127.6 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 C32 177.5(12) . 2_655 ?
O6 C31 N4 109.9(13) . . ?
C32 C31 N4 67.6(8) 2_655 . ?
O6 C31 C31 53.3(7) . 2_655 ?
C32 C31 C31 124.2(7) 2_655 2_655 ?
N4 C31 C31 56.6(7) . 2_655 ?
O6 C31 H31 124.0 . . ?
C32 C31 H31 58.5 2_655 . ?
N4 C31 H31 125.6 . . ?
C31 C31 H31 173.3 2_655 . ?
C31 C32 N4 57.3(8) 2_655 . ?
C31 C32 C33 114.5(11) 2_655 2_655 ?
N4 C32 C33 57.3(9) . 2_655 ?
C31 C32 H32A 50.0 2_655 . ?
N4 C32 H32A 107.2 . . ?
C33 C32 H32A 164.5 2_655 . ?
C31 C32 H32B 129.1 2_655 . ?
N4 C32 H32B 116.0 . . ?
C33 C32 H32B 80.4 2_655 . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 121.1 2_655 . ?
N4 C32 H32C 104.9 . . ?
C33 C32 H32C 76.9 2_655 . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C33 N4 63.9(8) 2_655 . ?
C33 C33 C32 121.2(6) 2_655 2_655 ?
N4 C33 C32 57.4(7) . 2_655 ?
C33 C33 H33A 170.2 2_655 . ?
N4 C33 H33A 110.8 . . ?
C32 C33 H33A 53.8 2_655 . ?
C33 C33 H33B 80.4 2_655 . ?
N4 C33 H33B 111.6 . . ?
C32 C33 H33B 122.4 2_655 . ?
H33A C33 H33B 109.5 . . ?
C33 C33 H33C 66.0 2_655 . ?
N4 C33 H33C 105.9 . . ?
C32 C33 H33C 128.1 2_655 . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Co1 N2 C21 84.2(5) 7_666 . . . ?
O2 Co1 N2 C21 177.7(4) 7_666 . . . ?
O1 Co1 N2 C21 -7.9(5) . . . . ?
O3 Co1 N2 C21 -94.0(5) . . . . ?
Co1 Co1 N2 C21 -78.3(6) 7_666 . . . ?
O4 Co1 N2 C22' -74.9(19) 7_666 . . . ?
O2 Co1 N2 C22' 18.6(19) 7_666 . . . ?
O1 Co1 N2 C22' -167.0(19) . . . . ?
O3 Co1 N2 C22' 107.0(19) . . . . ?
Co1 Co1 N2 C22' 122.6(19) 7_666 . . . ?
O4 Co1 N2 C22 -122.0(8) 7_666 . . . ?
O2 Co1 N2 C22 -28.4(8) 7_666 . . . ?
O1 Co1 N2 C22 146.0(8) . . . . ?
O3 Co1 N2 C22 59.9(8) . . . . ?
Co1 Co1 N2 C22 75.6(9) 7_666 . . . ?
O4 Co1 O1 C1 91.4(4) 7_666 . . . ?
O2 Co1 O1 C1 -2.2(8) 7_666 . . . ?
N2 Co1 O1 C1 -162.9(4) . . . . ?
O3 Co1 O1 C1 -71.8(4) . . . . ?
Co1 Co1 O1 C1 -0.8(4) 7_666 . . . ?
O4 Co1 O3 C8 -4.6(9) 7_666 . . . ?
O2 Co1 O3 C8 -91.6(5) 7_666 . . . ?
N2 Co1 O3 C8 169.3(5) . . . . ?
O1 Co1 O3 C8 72.6(5) . . . . ?
Co1 Co1 O3 C8 -5.5(5) 7_666 . . . ?
Co1 O1 C1 O2 0.8(7) . . . . ?
Co1 O1 C1 C2 -178.3(3) . . . . ?
Co1 O2 C1 O1 -0.1(7) 7_666 . . . ?
Co1 O2 C1 C2 179.0(3) 7_666 . . . ?
O1 C1 C2 C7 173.6(5) . . . . ?
O2 C1 C2 C7 -5.6(7) . . . . ?
O1 C1 C2 C3 -5.8(7) . . . . ?
O2 C1 C2 C3 174.9(4) . . . . ?
C7 C2 C3 C4 -2.2(8) . . . . ?
C1 C2 C3 C4 177.2(4) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C3 C4 C5 C6 3.6(8) . . . . ?
C3 C4 C5 C15 -173.9(5) . . . . ?
C4 C5 C6 C7 -2.8(8) . . . . ?
C15 C5 C6 C7 174.6(5) . . . . ?
C3 C2 C7 C6 3.0(8) . . . . ?
C1 C2 C7 C6 -176.4(5) . . . . ?
C5 C6 C7 C2 -0.4(8) . . . . ?
Co1 O3 C8 O4 11.6(9) . . . . ?
Co1 O3 C8 C9 -166.0(3) . . . . ?
Co1 O4 C8 O3 -9.4(7) 7_666 . . . ?
Co1 O4 C8 C9 168.2(3) 7_666 . . . ?
O3 C8 C9 C10 7.8(8) . . . . ?
O4 C8 C9 C10 -169.9(5) . . . . ?
O3 C8 C9 C14 -174.2(5) . . . . ?
O4 C8 C9 C14 8.0(8) . . . . ?
C14 C9 C10 C11 -0.9(9) . . . . ?
C8 C9 C10 C11 177.0(5) . . . . ?
C9 C10 C11 C12 1.6(9) . . . . ?
C10 C11 C12 C13 -2.3(9) . . . . ?
C10 C11 C12 C17 178.7(5) . . . 2_645 ?
C11 C12 C13 C14 2.5(9) . . . . ?
C17 C12 C13 C14 -178.5(6) 2_645 . . . ?
C12 C13 C14 C9 -2.0(10) . . . . ?
C10 C9 C14 C13 1.1(9) . . . . ?
C8 C9 C14 C13 -176.9(5) . . . . ?
C6 C5 C15 C16 34.5(8) . . . . ?
C4 C5 C15 C16 -148.1(5) . . . . ?
C6 C5 C15 C20 -143.8(5) . . . . ?
C4 C5 C15 C20 33.5(7) . . . . ?
C20 C15 C16 C17 -0.8(8) . . . . ?
C5 C15 C16 C17 -179.1(5) . . . . ?
C15 C16 C17 C18 0.6(8) . . . . ?
C15 C16 C17 C12 -178.9(5) . . . 2_665 ?
C16 C17 C18 C19 -0.6(8) . . . . ?
C12 C17 C18 C19 179.0(5) 2_665 . . . ?
C17 C18 C19 C20 0.7(9) . . . . ?
C18 C19 C20 C15 -0.8(8) . . . . ?
C16 C15 C20 C19 0.9(8) . . . . ?
C5 C15 C20 C19 179.3(5) . . . . ?
C22' N2 C21 N1 -33.4(16) . . . . ?
C22 N2 C21 N1 4.6(9) . . . . ?
Co1 N2 C21 N1 163.0(7) . . . . ?
C22' N2 C21 N1' -14(2) . . . . ?
C22 N2 C21 N1' 24.5(18) . . . . ?
Co1 N2 C21 N1' -177.1(17) . . . . ?
C22 N2 C21 C22' 38.1(13) . . . . ?
Co1 N2 C21 C22' -163.5(17) . . . . ?
C23 N1 C21 N2 -0.7(12) . . . . ?
C24 N1 C21 N2 173.0(11) . . . . ?
C23 N1 C21 N1' -107(9) . . . . ?
C24 N1 C21 N1' 67(8) . . . . ?
C23 N1 C21 C22' -21.4(12) . . . . ?
C24 N1 C21 C22' 152.2(14) . . . . ?
C23' N1' C21 N2 8(3) . . . . ?
C24 N1' C21 N2 -158(2) . . . . ?
C23' N1' C21 N1 89(8) . . . . ?
C24 N1' C21 N1 -76(8) . . . . ?
C23' N1' C21 C22' -1(2) . . . . ?
C24 N1' C21 C22' -167(3) . . . . ?
C21 N2 C22 C23 -7.0(11) . . . . ?
C22' N2 C22 C23 85(2) . . . . ?
Co1 N2 C22 C23 -165.5(7) . . . . ?
C21 N1 C23 C22 -3.7(13) . . . . ?
C24 N1 C23 C22 -177.7(11) . . . . ?
N2 C22 C23 N1 6.6(13) . . . . ?
C21 N2 C22' C23' 14(2) . . . . ?
C22 N2 C22' C23' -83(3) . . . . ?
Co1 N2 C22' C23' 177.1(16) . . . . ?
C22 N2 C22' C21 -97(2) . . . . ?
Co1 N2 C22' C21 162.8(16) . . . . ?
N2 C21 C22' C23' -166(2) . . . . ?
N1 C21 C22' C23' -17.8(16) . . . . ?
N1' C21 C22' C23' 1(2) . . . . ?
N1 C21 C22' N2 148.4(14) . . . . ?
N1' C21 C22' N2 167(2) . . . . ?
N2 C22' C23' N1' -11(4) . . . . ?
C21 C22' C23' N1' -1(2) . . . . ?
C24 N1' C23' C22' 166(3) . . . . ?
C21 N1' C23' C22' 2(3) . . . . ?
C23' N1' C24 N1 -95(10) . . . . ?
C21 N1' C24 N1 65(8) . . . . ?
C23' N1' C24 C25 168(3) . . . . ?
C21 N1' C24 C25 -32(3) . . . . ?
C21 N1 C24 N1' -78(9) . . . . ?
C23 N1 C24 N1' 95(9) . . . . ?
C21 N1 C24 C25 12.5(17) . . . . ?
C23 N1 C24 C25 -174.6(10) . . . . ?
N1' C24 C25 C26 100.2(15) . . . . ?
N1 C24 C25 C26 81.1(10) . . . . ?
N1' C24 C25 C27 -80.3(15) . . . . ?
N1 C24 C25 C27 -99.4(9) . . . . ?
C27 C25 C26 C27 0.7(10) . . . 5_666 ?
C24 C25 C26 C27 -179.8(5) . . . 5_666 ?
C26 C25 C27 C26 -0.7(10) . . . 5_666 ?
C24 C25 C27 C26 179.8(5) . . . 5_666 ?
C30 N3 C28 O5 -178.6(15) . . . . ?
C29 N3 C28 O5 6(2) . . . . ?
C31 O6 C31 C32 -4(14) 2_655 . . 2_655 ?
C31 O6 C31 N4 0.000(4) 2_655 . . . ?
C31 N4 C31 O6 0.000(4) 2_655 . . . ?
C33 N4 C31 O6 -178.9(6) . . . . ?
C33 N4 C31 O6 173(4) 2_655 . . . ?
C32 N4 C31 O6 0.2(6) . . . . ?
C32 N4 C31 O6 -179.8(6) 2_655 . . . ?
C31 N4 C31 C32 179.8(6) 2_655 . . 2_655 ?
C33 N4 C31 C32 0.9(9) . . . 2_655 ?
C33 N4 C31 C32 -8(4) 2_655 . . 2_655 ?
C32 N4 C31 C32 179.99(2) . . . 2_655 ?
C33 N4 C31 C31 -178.9(6) . . . 2_655 ?
C33 N4 C31 C31 173(4) 2_655 . . 2_655 ?
C32 N4 C31 C31 0.2(6) . . . 2_655 ?
C32 N4 C31 C31 -179.8(6) 2_655 . . 2_655 ?
C31 N4 C32 C31 -0.2(7) . . . 2_655 ?
C33 N4 C32 C31 178.9(6) . . . 2_655 ?
C33 N4 C32 C31 -179.1(8) 2_655 . . 2_655 ?
C32 N4 C32 C31 -0.1(4) 2_655 . . 2_655 ?
C31 N4 C32 C33 179.1(8) 2_655 . . 2_655 ?
C31 N4 C32 C33 178.9(6) . . . 2_655 ?
C33 N4 C32 C33 -2.0(12) . . . 2_655 ?
C32 N4 C32 C33 179.0(6) 2_655 . . 2_655 ?
C31 N4 C33 C33 9(5) 2_655 . . 2_655 ?
C31 N4 C33 C33 -178.6(8) . . . 2_655 ?
C32 N4 C33 C33 2.3(14) . . . 2_655 ?
C32 N4 C33 C33 -177.8(14) 2_655 . . 2_655 ?
C31 N4 C33 C32 -173(4) 2_655 . . 2_655 ?
C31 N4 C33 C32 -0.8(8) . . . 2_655 ?
C33 N4 C33 C32 177.8(14) 2_655 . . 2_655 ?
C32 N4 C33 C32 -179.95(5) . . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.082
