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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_z

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H80 N12 Ni3 O30'
_chemical_formula_weight         1865.69

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   7.7686(11)
_cell_length_b                   13.6512(7)
_cell_length_c                   19.8766(11)
_cell_angle_alpha                99.250(3)
_cell_angle_beta                 94.563(3)
_cell_angle_gamma                97.512(3)
_cell_volume                     2051.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2501
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.60

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7368
_exptl_absorpt_correction_T_max  0.8732
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10422
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7179
_reflns_number_gt                4984
_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)+(0.0950P)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         7179
_refine_ls_number_parameters     551
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1621
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      1.582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1503(8) 0.5553(5) 0.3727(3) 0.0223(14) Uani 1 1 d . . .
C2 C 0.1397(8) 0.6083(5) 0.3116(3) 0.0224(14) Uani 1 1 d . . .
C3 C -0.0030(8) 0.5868(5) 0.2610(3) 0.0236(14) Uani 1 1 d . . .
C4 C -0.1566(8) 0.5069(5) 0.2603(3) 0.0253(15) Uani 1 1 d . . .
C5 C -0.0002(9) 0.6390(5) 0.2067(3) 0.0287(16) Uani 1 1 d . . .
H5 H -0.0957 0.6249 0.1736 0.034 Uiso 1 1 calc R . .
C6 C 0.1364(9) 0.7110(5) 0.1988(3) 0.0275(15) Uani 1 1 d . . .
C7 C 0.2799(8) 0.7342(5) 0.2503(3) 0.0240(15) Uani 1 1 d . . .
C8 C 0.2764(8) 0.6814(5) 0.3051(3) 0.0252(15) Uani 1 1 d . . .
H8 H 0.3705 0.6960 0.3389 0.030 Uiso 1 1 calc R . .
C9 C 0.4305(8) 0.8124(5) 0.2495(3) 0.0246(15) Uani 1 1 d . . .
C10 C 0.4106(9) 0.9045(5) 0.2307(3) 0.0277(15) Uani 1 1 d . . .
H10 H 0.2990 0.9192 0.2203 0.033 Uiso 1 1 calc R . .
C11 C 0.5541(9) 0.9747(5) 0.2273(3) 0.0285(16) Uani 1 1 d . . .
H11 H 0.5377 1.0347 0.2129 0.034 Uiso 1 1 calc R . .
C12 C 0.7211(8) 0.9569(5) 0.2451(3) 0.0243(15) Uani 1 1 d . . .
C13 C 0.7437(9) 0.8662(5) 0.2657(3) 0.0285(16) Uani 1 1 d . . .
H13 H 0.8552 0.8537 0.2788 0.034 Uiso 1 1 calc R . .
C14 C 0.6005(9) 0.7945(5) 0.2668(4) 0.0298(16) Uani 1 1 d . . .
H14 H 0.6177 0.7334 0.2792 0.036 Uiso 1 1 calc R . .
C15 C 0.8772(8) 1.0330(5) 0.2403(3) 0.0240(15) Uani 1 1 d . . .
C16 C 0.1272(8) 0.7575(4) 0.1330(3) 0.0229(14) Uani 1 1 d . . .
C17 C 0.2573(11) 0.7559(6) 0.0938(4) 0.0417(19) Uani 1 1 d . . .
H17 H 0.3562 0.7289 0.1067 0.050 Uiso 1 1 calc R . .
C18 C 0.2454(11) 0.7949(6) 0.0333(4) 0.047(2) Uani 1 1 d . . .
H18 H 0.3372 0.7950 0.0059 0.056 Uiso 1 1 calc R . .
C19 C 0.0960(11) 0.8336(6) 0.0139(4) 0.043(2) Uani 1 1 d . . .
C20 C -0.0351(10) 0.8356(6) 0.0566(4) 0.0425(19) Uani 1 1 d . . .
H20 H -0.1348 0.8628 0.0451 0.051 Uiso 1 1 calc R . .
C21 C -0.0185(10) 0.7969(6) 0.1167(4) 0.0383(18) Uani 1 1 d . . .
H21 H -0.1068 0.7980 0.1457 0.046 Uiso 1 1 calc R . .
C22 C 0.0707(13) 0.8688(6) -0.0527(4) 0.049(2) Uani 1 1 d . . .
C23 C 0.1137(11) 0.7020(5) 0.5981(4) 0.0401(19) Uani 1 1 d . . .
H23 H 0.1549 0.6707 0.6331 0.048 Uiso 1 1 calc R . .
C24 C 0.1203(11) 0.8014(5) 0.6022(4) 0.042(2) Uani 1 1 d . . .
H24 H 0.1653 0.8507 0.6397 0.051 Uiso 1 1 calc R . .
C25 C -0.0002(9) 0.7240(5) 0.5017(4) 0.0317(17) Uani 1 1 d . . .
H25 H -0.0535 0.7126 0.4570 0.038 Uiso 1 1 calc R . .
C26 C 0.0238(9) 0.9096(5) 0.5198(4) 0.0285(16) Uani 1 1 d . . .
C27 C -0.0140(9) 0.9876(5) 0.5674(4) 0.0321(17) Uani 1 1 d . . .
H27 H -0.0240 0.9791 0.6125 0.038 Uiso 1 1 calc R . .
C28 C 0.0370(9) 0.9217(5) 0.4523(4) 0.0326(17) Uani 1 1 d . . .
H28 H 0.0611 0.8690 0.4203 0.039 Uiso 1 1 calc R . .
C29 C 0.4210(18) 0.2979(7) 0.3988(5) 0.089(4) Uani 1 1 d . . .
H29 H 0.4229 0.3668 0.4024 0.107 Uiso 1 1 calc R . .
C30 C 0.4524(18) 0.2514(7) 0.4517(5) 0.088(4) Uani 1 1 d . . .
H30 H 0.4785 0.2811 0.4976 0.105 Uiso 1 1 calc R . .
C31 C 0.3999(10) 0.1446(5) 0.3578(4) 0.0365(18) Uani 1 1 d . . .
H31 H 0.3846 0.0841 0.3272 0.044 Uiso 1 1 calc R . .
C32 C 0.4696(9) 0.0744(5) 0.4634(3) 0.0308(16) Uani 1 1 d . . .
C33 C 0.5213(10) -0.0120(5) 0.4311(4) 0.0367(18) Uani 1 1 d . . .
H33 H 0.5373 -0.0195 0.3847 0.044 Uiso 1 1 calc R . .
C34 C 0.4503(10) 0.0882(5) 0.5324(4) 0.0361(18) Uani 1 1 d . . .
H34 H 0.4188 0.1477 0.5543 0.043 Uiso 1 1 calc R . .
C35 C 0.4128(11) 0.2957(6) 0.0914(4) 0.044(2) Uani 1 1 d . . .
H35 H 0.5062 0.2595 0.0887 0.052 Uiso 1 1 calc R . .
C36 C 0.3498(11) 0.3404(6) 0.0409(4) 0.048(2) Uani 1 1 d . . .
H36 H 0.3898 0.3407 -0.0020 0.057 Uiso 1 1 calc R . .
C37 C 0.2011(10) 0.3657(5) 0.1294(4) 0.0373(18) Uani 1 1 d . . .
H37 H 0.1189 0.3876 0.1576 0.045 Uiso 1 1 calc R . .
C38 C 0.1035(10) 0.4432(5) 0.0317(4) 0.0369(18) Uani 1 1 d . . .
C39 C 0.1668(11) 0.4949(6) -0.0168(4) 0.046(2) Uani 1 1 d . . .
H39 H 0.2799 0.4915 -0.0282 0.055 Uiso 1 1 calc R . .
C40 C -0.0627(11) 0.4476(6) 0.0490(4) 0.047(2) Uani 1 1 d . . .
H40 H -0.1054 0.4124 0.0820 0.057 Uiso 1 1 calc R . .
N1 N 0.0379(7) 0.6530(4) 0.5351(3) 0.0269(13) Uani 1 1 d . . .
N2 N 0.0476(8) 0.8160(4) 0.5404(3) 0.0297(13) Uani 1 1 d . . .
N3 N 0.3860(7) 0.2316(4) 0.3395(3) 0.0301(13) Uani 1 1 d . . .
N4 N 0.4387(8) 0.1530(4) 0.4257(3) 0.0329(14) Uani 1 1 d . . .
N5 N 0.3211(8) 0.3106(4) 0.1468(3) 0.0331(14) Uani 1 1 d . . .
N6 N 0.2141(8) 0.3857(4) 0.0658(3) 0.0379(15) Uani 1 1 d . . .
Ni1 Ni 0.0000 0.5000 0.5000 0.0222(3) Uani 1 2 d S . .
Ni2 Ni 0.34967(10) 0.26876(6) 0.24239(4) 0.0236(3) Uani 1 1 d . . .
O1 O 0.0142(6) 0.5355(3) 0.4002(2) 0.0275(11) Uani 1 1 d . . .
O2 O 0.2989(6) 0.5368(4) 0.3922(2) 0.0385(12) Uani 1 1 d . . .
O3 O -0.1325(6) 0.4178(3) 0.2513(3) 0.0430(14) Uani 1 1 d . . .
O4 O -0.3020(6) 0.5359(4) 0.2656(3) 0.0454(14) Uani 1 1 d . . .
O5 O -0.0612(8) 0.9013(4) -0.0709(3) 0.0567(16) Uani 1 1 d . . .
O6 O 0.2014(9) 0.8595(6) -0.0897(3) 0.082(2) Uani 1 1 d . . .
H6 H 0.1740 0.8703 -0.1283 0.123 Uiso 1 1 calc R . .
O7 O 0.8458(6) 1.1136(3) 0.2194(2) 0.0304(11) Uani 1 1 d . . .
O8 O 1.0244(6) 1.0156(4) 0.2581(3) 0.0362(12) Uani 1 1 d . . .
O9 O 0.2668(4) 0.5045(2) 0.52052(11) 0.0329(11) Uani 1 1 d GD . .
H1W H 0.2804 0.4533 0.5356 0.049 Uiso 1 1 d GD . .
H2W H 0.2789 0.5016 0.4796 0.049 Uiso 1 1 d GD . .
O10 O 0.6093(3) 0.2580(2) 0.22742(12) 0.0354(12) Uani 1 1 d GD . .
H3W H 0.6509 0.2052 0.2217 0.053 Uiso 1 1 d GD . .
H4W H 0.6821 0.3087 0.2336 0.053 Uiso 1 1 d GD . .
O11 O 0.4127(3) 0.41912(14) 0.28037(11) 0.0405(13) Uani 1 1 d GD . .
H5W H 0.5098 0.4461 0.2744 0.061 Uiso 1 1 d GD . .
H6W H 0.3657 0.4508 0.3105 0.061 Uiso 1 1 d GD . .
O12 O 0.2696(4) 0.11979(16) 0.19825(12) 0.0284(11) Uani 1 1 d GD . .
H7W H 0.2122 0.0830 0.2197 0.043 Uiso 1 1 d GD . .
H8W H 0.2357 0.1123 0.1574 0.043 Uiso 1 1 d GD . .
O13 O 0.0922(2) 0.28063(19) 0.25641(11) 0.0378(13) Uani 1 1 d GD . .
H9W H 0.0202 0.2296 0.2491 0.057 Uiso 1 1 d GD . .
H10W H 0.0501 0.3330 0.2590 0.057 Uiso 1 1 d GD . .
O14 O 0.3590(5) 0.3668(3) 0.60056(10) 0.0449(14) Uani 1 1 d GD . .
H11W H 0.4659 0.3791 0.6059 0.067 Uiso 1 1 d GD . .
H12W H 0.3106 0.3856 0.6346 0.067 Uiso 1 1 d GD . .
O15 O 0.5313(7) 0.5777(2) 0.13315(16) 0.129(3) Uani 1 1 d GD . .
H13W H 0.5368 0.5717 0.1749 0.193 Uiso 1 1 d GD . .
H14W H 0.5806 0.6361 0.1250 0.193 Uiso 1 1 d GD . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.248(7) . ?
C1 O2 1.259(8) . ?
C1 C2 1.512(8) . ?
C2 C8 1.388(8) . ?
C2 C3 1.403(9) . ?
C3 C5 1.386(9) . ?
C3 C4 1.505(9) . ?
C4 O3 1.242(8) . ?
C4 O4 1.252(8) . ?
C5 C6 1.386(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.418(9) . ?
C6 C16 1.543(8) . ?
C7 C8 1.400(8) . ?
C7 C9 1.480(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(9) . ?
C9 C14 1.400(9) . ?
C10 C11 1.386(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(9) . ?
C12 C15 1.510(9) . ?
C13 C14 1.386(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O8 1.235(8) . ?
C15 O7 1.281(7) . ?
C16 C17 1.324(10) . ?
C16 C21 1.354(9) . ?
C17 C18 1.394(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(11) . ?
C19 C22 1.485(10) . ?
C20 C21 1.386(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O5 1.220(10) . ?
C22 O6 1.309(11) . ?
C23 C24 1.340(10) . ?
C23 N1 1.369(9) . ?
C23 H23 0.9300 . ?
C24 N2 1.366(8) . ?
C24 H24 0.9300 . ?
C25 N1 1.311(8) . ?
C25 N2 1.352(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(10) . ?
C26 C28 1.389(9) . ?
C26 N2 1.432(8) . ?
C27 C28 1.387(9) 2_576 ?
C27 H27 0.9300 . ?
C28 C27 1.387(9) 2_576 ?
C28 H28 0.9300 . ?
C29 C30 1.335(11) . ?
C29 N3 1.352(10) . ?
C29 H29 0.9300 . ?
C30 N4 1.348(10) . ?
C30 H30 0.9300 . ?
C31 N3 1.312(8) . ?
C31 N4 1.343(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(10) . ?
C32 C34 1.376(10) . ?
C32 N4 1.439(8) . ?
C33 C34 1.391(9) 2_656 ?
C33 H33 0.9300 . ?
C34 C33 1.391(9) 2_656 ?
C34 H34 0.9300 . ?
C35 C36 1.348(10) . ?
C35 N5 1.361(9) . ?
C35 H35 0.9300 . ?
C36 N6 1.377(10) . ?
C36 H36 0.9300 . ?
C37 N5 1.329(9) . ?
C37 N6 1.343(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.369(10) . ?
C38 C40 1.369(11) . ?
C38 N6 1.438(9) . ?
C39 C40 1.387(10) 2_565 ?
C39 H39 0.9300 . ?
C40 C39 1.387(10) 2_565 ?
C40 H40 0.9300 . ?
N1 Ni1 2.067(5) . ?
N3 Ni2 2.080(5) . ?
N5 Ni2 2.075(6) . ?
Ni1 N1 2.067(5) 2_566 ?
Ni1 O9 2.071(3) 2_566 ?
Ni1 O9 2.071(3) . ?
Ni1 O1 2.123(4) . ?
Ni1 O1 2.123(4) 2_566 ?
Ni2 O11 2.050(2) . ?
Ni2 O13 2.065(2) . ?
Ni2 O12 2.074(2) . ?
Ni2 O10 2.083(2) . ?
O6 H6 0.8200 . ?
O9 H1W 0.8199 . ?
O9 H2W 0.8211 . ?
O10 H3W 0.8224 . ?
O10 H4W 0.8208 . ?
O11 H5W 0.8209 . ?
O11 H6W 0.8193 . ?
O12 H7W 0.8206 . ?
O12 H8W 0.8198 . ?
O13 H9W 0.8201 . ?
O13 H10W 0.8200 . ?
O14 H11W 0.8201 . ?
O14 H12W 0.8210 . ?
O15 H13W 0.8458 . ?
O15 H14W 0.8830 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 125.5(6) . . ?
O1 C1 C2 118.2(5) . . ?
O2 C1 C2 116.3(6) . . ?
C8 C2 C3 118.4(5) . . ?
C8 C2 C1 118.8(5) . . ?
C3 C2 C1 122.8(5) . . ?
C5 C3 C2 118.5(6) . . ?
C5 C3 C4 117.5(6) . . ?
C2 C3 C4 123.9(6) . . ?
O3 C4 O4 124.8(6) . . ?
O3 C4 C3 118.5(6) . . ?
O4 C4 C3 116.6(6) . . ?
C3 C5 C6 123.9(6) . . ?
C3 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C5 C6 C7 117.9(6) . . ?
C5 C6 C16 118.0(5) . . ?
C7 C6 C16 124.0(6) . . ?
C8 C7 C6 118.0(6) . . ?
C8 C7 C9 118.6(6) . . ?
C6 C7 C9 123.3(6) . . ?
C2 C8 C7 123.3(6) . . ?
C2 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C10 C9 C14 117.6(6) . . ?
C10 C9 C7 122.2(6) . . ?
C14 C9 C7 120.2(6) . . ?
C11 C10 C9 121.2(6) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 118.9(6) . . ?
C11 C12 C15 120.6(6) . . ?
C13 C12 C15 120.5(6) . . ?
C14 C13 C12 120.3(6) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 121.2(6) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
O8 C15 O7 124.4(6) . . ?
O8 C15 C12 118.8(6) . . ?
O7 C15 C12 116.8(6) . . ?
C17 C16 C21 122.2(6) . . ?
C17 C16 C6 120.1(6) . . ?
C21 C16 C6 117.7(6) . . ?
C16 C17 C18 119.7(7) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.8(7) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 118.7(7) . . ?
C20 C19 C22 119.3(8) . . ?
C18 C19 C22 121.9(8) . . ?
C19 C20 C21 120.0(7) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 119.5(7) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
O5 C22 O6 123.9(8) . . ?
O5 C22 C19 122.7(8) . . ?
O6 C22 C19 113.4(8) . . ?
C24 C23 N1 110.5(6) . . ?
C24 C23 H23 124.8 . . ?
N1 C23 H23 124.8 . . ?
C23 C24 N2 106.3(6) . . ?
C23 C24 H24 126.9 . . ?
N2 C24 H24 126.9 . . ?
N1 C25 N2 111.5(6) . . ?
N1 C25 H25 124.2 . . ?
N2 C25 H25 124.2 . . ?
C27 C26 C28 120.2(6) . . ?
C27 C26 N2 119.7(6) . . ?
C28 C26 N2 120.1(6) . . ?
C26 C27 C28 119.8(7) . 2_576 ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 2_576 . ?
C27 C28 C26 120.0(6) 2_576 . ?
C27 C28 H28 120.0 2_576 . ?
C26 C28 H28 120.0 . . ?
C30 C29 N3 111.1(8) . . ?
C30 C29 H29 124.5 . . ?
N3 C29 H29 124.5 . . ?
C29 C30 N4 106.4(8) . . ?
C29 C30 H30 126.8 . . ?
N4 C30 H30 126.8 . . ?
N3 C31 N4 112.1(6) . . ?
N3 C31 H31 123.9 . . ?
N4 C31 H31 123.9 . . ?
C33 C32 C34 120.9(6) . . ?
C33 C32 N4 120.1(6) . . ?
C34 C32 N4 119.0(6) . . ?
C32 C33 C34 120.0(7) . 2_656 ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 2_656 . ?
C32 C34 C33 119.2(7) . 2_656 ?
C32 C34 H34 120.4 . . ?
C33 C34 H34 120.4 2_656 . ?
C36 C35 N5 110.8(7) . . ?
C36 C35 H35 124.6 . . ?
N5 C35 H35 124.6 . . ?
C35 C36 N6 105.8(7) . . ?
C35 C36 H36 127.1 . . ?
N6 C36 H36 127.1 . . ?
N5 C37 N6 111.3(7) . . ?
N5 C37 H37 124.4 . . ?
N6 C37 H37 124.4 . . ?
C39 C38 C40 120.5(7) . . ?
C39 C38 N6 119.7(7) . . ?
C40 C38 N6 119.8(6) . . ?
C38 C39 C40 120.3(8) . 2_565 ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 2_565 . ?
C38 C40 C39 119.3(7) . 2_565 ?
C38 C40 H40 120.4 . . ?
C39 C40 H40 120.4 2_565 . ?
C25 N1 C23 105.1(6) . . ?
C25 N1 Ni1 127.9(5) . . ?
C23 N1 Ni1 126.9(4) . . ?
C25 N2 C24 106.6(5) . . ?
C25 N2 C26 126.0(6) . . ?
C24 N2 C26 127.4(6) . . ?
C31 N3 C29 104.1(6) . . ?
C31 N3 Ni2 130.2(5) . . ?
C29 N3 Ni2 125.4(5) . . ?
C31 N4 C30 106.2(6) . . ?
C31 N4 C32 127.5(6) . . ?
C30 N4 C32 126.1(6) . . ?
C37 N5 C35 105.1(6) . . ?
C37 N5 Ni2 122.9(5) . . ?
C35 N5 Ni2 131.9(5) . . ?
C37 N6 C36 107.0(6) . . ?
C37 N6 C38 125.2(7) . . ?
C36 N6 C38 127.8(6) . . ?
N1 Ni1 N1 180.0(3) 2_566 . ?
N1 Ni1 O9 87.51(17) 2_566 2_566 ?
N1 Ni1 O9 92.49(17) . 2_566 ?
N1 Ni1 O9 92.49(17) 2_566 . ?
N1 Ni1 O9 87.51(17) . . ?
O9 Ni1 O9 180.00(12) 2_566 . ?
N1 Ni1 O1 93.46(19) 2_566 . ?
N1 Ni1 O1 86.54(19) . . ?
O9 Ni1 O1 85.16(14) 2_566 . ?
O9 Ni1 O1 94.84(14) . . ?
N1 Ni1 O1 86.54(19) 2_566 2_566 ?
N1 Ni1 O1 93.46(19) . 2_566 ?
O9 Ni1 O1 94.84(14) 2_566 2_566 ?
O9 Ni1 O1 85.16(14) . 2_566 ?
O1 Ni1 O1 180.000(1) . 2_566 ?
O11 Ni2 O13 88.81(8) . . ?
O11 Ni2 O12 175.10(12) . . ?
O13 Ni2 O12 88.13(8) . . ?
O11 Ni2 N5 85.99(17) . . ?
O13 Ni2 N5 91.50(18) . . ?
O12 Ni2 N5 90.26(18) . . ?
O11 Ni2 N3 92.11(17) . . ?
O13 Ni2 N3 89.66(17) . . ?
O12 Ni2 N3 91.71(17) . . ?
N5 Ni2 N3 177.7(2) . . ?
O11 Ni2 O10 90.88(8) . . ?
O13 Ni2 O10 179.32(12) . . ?
O12 Ni2 O10 92.14(8) . . ?
N5 Ni2 O10 87.88(19) . . ?
N3 Ni2 O10 90.95(17) . . ?
C1 O1 Ni1 126.2(4) . . ?
C22 O6 H6 109.5 . . ?
Ni1 O9 H1W 106.3 . . ?
Ni1 O9 H2W 90.4 . . ?
H1W O9 H2W 114.8 . . ?
Ni2 O10 H3W 124.8 . . ?
Ni2 O10 H4W 120.2 . . ?
H3W O10 H4W 114.2 . . ?
Ni2 O11 H5W 116.9 . . ?
Ni2 O11 H6W 125.7 . . ?
H5W O11 H6W 114.5 . . ?
Ni2 O12 H7W 118.9 . . ?
Ni2 O12 H8W 113.1 . . ?
H7W O12 H8W 114.6 . . ?
Ni2 O13 H9W 118.9 . . ?
Ni2 O13 H10W 124.5 . . ?
H9W O13 H10W 114.6 . . ?
H11W O14 H12W 114.7 . . ?
H13W O15 H14W 115.1 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 995908'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_z

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H42 N8 Ni O9'
_chemical_formula_sum            'C50 H42 N8 Ni O9'
_chemical_formula_weight         957.63

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   14.649(2)
_cell_length_b                   13.470(2)
_cell_length_c                   24.399(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.607(3)
_cell_angle_gamma                90.00
_cell_volume                     4613.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5655
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      24.32

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1992
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7927
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23121
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8128
_reflns_number_gt                6173
_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)+(0.0460P)²+2.6749P] 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         8128
_refine_ls_number_parameters     625
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3975(2) 0.2920(3) 0.60994(13) 0.0506(8) Uani 1 1 d . . .
C2 C 0.29925(19) 0.2610(2) 0.57657(11) 0.0412(7) Uani 1 1 d . . .
C3 C 0.2609(2) 0.1706(2) 0.58467(12) 0.0480(8) Uani 1 1 d . . .
H3 H 0.2970 0.1262 0.6114 0.058 Uiso 1 1 calc R . .
C4 C 0.1695(2) 0.1450(2) 0.55343(12) 0.0458(7) Uani 1 1 d . . .
H4 H 0.1441 0.0845 0.5603 0.055 Uiso 1 1 calc R . .
C5 C 0.11522(17) 0.2080(2) 0.51221(10) 0.0335(6) Uani 1 1 d . . .
C6 C 0.15414(19) 0.2978(2) 0.50303(11) 0.0409(7) Uani 1 1 d . . .
H6 H 0.1190 0.3408 0.4751 0.049 Uiso 1 1 calc R . .
C7 C 0.2452(2) 0.3240(2) 0.53510(12) 0.0439(7) Uani 1 1 d . . .
H7 H 0.2703 0.3849 0.5287 0.053 Uiso 1 1 calc R . .
C8 C 0.16497(17) 0.2172(2) 0.24785(10) 0.0307(6) Uani 1 1 d . . .
C9 C 0.11423(16) 0.2130(2) 0.29331(10) 0.0294(6) Uani 1 1 d . . .
C10 C 0.15213(18) 0.1564(2) 0.34174(11) 0.0375(7) Uani 1 1 d . . .
H10 H 0.2085 0.1218 0.3455 0.045 Uiso 1 1 calc R . .
C11 C 0.10824(18) 0.1501(2) 0.38438(11) 0.0380(7) Uani 1 1 d . . .
H11 H 0.1348 0.1108 0.4163 0.046 Uiso 1 1 calc R . .
C12 C 0.02469(17) 0.2018(2) 0.38021(10) 0.0313(6) Uani 1 1 d . . .
C13 C -0.01250(18) 0.2596(2) 0.33203(11) 0.0364(6) Uani 1 1 d . . .
H13 H -0.0679 0.2957 0.3288 0.044 Uiso 1 1 calc R . .
C14 C 0.03078(17) 0.2650(2) 0.28877(11) 0.0351(6) Uani 1 1 d . . .
H14 H 0.0039 0.3034 0.2565 0.042 Uiso 1 1 calc R . .
C15 C -0.02866(17) 0.1863(2) 0.42288(10) 0.0326(6) Uani 1 1 d . . .
C16 C -0.12550(18) 0.1671(2) 0.40227(11) 0.0346(6) Uani 1 1 d . . .
H16 H -0.1530 0.1699 0.3629 0.041 Uiso 1 1 calc R . .
C17 C -0.18429(17) 0.1440(2) 0.43616(11) 0.0334(6) Uani 1 1 d . . .
C18 C -0.14247(18) 0.1399(2) 0.49586(11) 0.0341(6) Uani 1 1 d . . .
C19 C -0.04512(18) 0.1591(2) 0.51665(11) 0.0358(6) Uani 1 1 d . . .
H19 H -0.0173 0.1554 0.5560 0.043 Uiso 1 1 calc R . .
C20 C 0.01280(17) 0.1833(2) 0.48272(10) 0.0324(6) Uani 1 1 d . . .
C21 C -0.1907(2) 0.1188(2) 0.54203(13) 0.0441(7) Uani 1 1 d . . .
C22 C -0.2876(2) 0.1254(2) 0.40218(13) 0.0470(8) Uani 1 1 d . . .
C23 C 0.3380(2) -0.0357(2) 0.35446(11) 0.0444(7) Uani 1 1 d . . .
H23 H 0.3006 -0.0746 0.3711 0.053 Uiso 1 1 calc R . .
C24 C 0.3205(2) -0.0126(2) 0.29869(11) 0.0474(8) Uani 1 1 d . . .
H24 H 0.2677 -0.0339 0.2699 0.057 Uiso 1 1 calc R . .
C25 C 0.45059(18) 0.0595(2) 0.34173(10) 0.0384(7) Uani 1 1 d . . .
H25 H 0.5054 0.0982 0.3494 0.046 Uiso 1 1 calc R . .
C26 C 0.46396(18) 0.0078(2) 0.44241(10) 0.0329(6) Uani 1 1 d . . .
C27 C 0.5122(2) -0.0766(2) 0.46587(11) 0.0416(7) Uani 1 1 d . . .
H27 H 0.5193 -0.1281 0.4420 0.050 Uiso 1 1 calc R . .
C28 C 0.4494(2) 0.0861(2) 0.47524(11) 0.0406(7) Uani 1 1 d . . .
C29 C 0.3931(3) 0.1761(3) 0.45058(15) 0.0827(13) Uani 1 1 d . . .
H29A H 0.4093 0.1963 0.4168 0.124 Uiso 1 1 calc R . .
H29B H 0.4076 0.2289 0.4782 0.124 Uiso 1 1 calc R . .
H29C H 0.3264 0.1611 0.4409 0.124 Uiso 1 1 calc R . .
C30 C 0.29926(19) -0.0389(2) 0.15311(12) 0.0420(7) Uani 1 1 d . . .
H30 H 0.3559 -0.0712 0.1713 0.050 Uiso 1 1 calc R . .
C31 C 0.2335(2) -0.0732(2) 0.10641(12) 0.0468(7) Uani 1 1 d . . .
H31 H 0.2359 -0.1317 0.0867 0.056 Uiso 1 1 calc R . .
C32 C 0.18762(18) 0.0680(2) 0.13366(10) 0.0387(7) Uani 1 1 d . . .
H32 H 0.1506 0.1235 0.1351 0.046 Uiso 1 1 calc R . .
C33 C 0.07952(19) -0.0010(2) 0.04500(11) 0.0420(7) Uani 1 1 d . . .
C34 C 0.0718(2) 0.0731(3) 0.00508(12) 0.0508(8) Uani 1 1 d . . .
C35 C 0.1463(3) 0.1512(3) 0.00862(16) 0.0966(16) Uani 1 1 d . . .
H35A H 0.1436 0.1991 0.0372 0.145 Uiso 1 1 calc R . .
H35B H 0.1348 0.1836 -0.0278 0.145 Uiso 1 1 calc R . .
H35C H 0.2081 0.1208 0.0187 0.145 Uiso 1 1 calc R . .
C36 C 0.0111(2) -0.0719(2) 0.04069(11) 0.0500(8) Uani 1 1 d . . .
H36 H 0.0200 -0.1203 0.0689 0.060 Uiso 1 1 calc R . .
C37 C 0.53515(17) 0.0598(2) 0.20479(11) 0.0341(6) Uani 1 1 d . . .
H37 H 0.5438 0.0163 0.2354 0.041 Uiso 1 1 calc R . .
C38 C 0.5578(2) 0.1382(3) 0.13252(15) 0.0643(11) Uani 1 1 d . . .
H38 H 0.5834 0.1601 0.1039 0.077 Uiso 1 1 calc R . .
C39 C 0.4789(2) 0.1721(3) 0.14327(13) 0.0564(10) Uani 1 1 d . . .
H39 H 0.4398 0.2219 0.1227 0.068 Uiso 1 1 calc R . .
C40 C 0.7496(2) 0.0170(2) 0.23009(13) 0.0507(8) Uani 1 1 d . . .
H40 H 0.7371 0.0527 0.2598 0.061 Uiso 1 1 calc R . .
C41 C 0.68104(18) 0.0113(2) 0.17805(12) 0.0388(7) Uani 1 1 d . . .
C42 C 0.69354(18) -0.0425(2) 0.13241(12) 0.0384(7) Uani 1 1 d . . .
C43 C 0.78154(19) -0.0881(2) 0.14115(12) 0.0416(7) Uani 1 1 d . . .
H43 H 0.7936 -0.1245 0.1116 0.050 Uiso 1 1 calc R . .
C44 C 0.85123(18) -0.0808(2) 0.19248(12) 0.0393(7) Uani 1 1 d . . .
C45 C 0.8372(2) -0.0300(2) 0.23882(13) 0.0499(8) Uani 1 1 d . . .
C46 C 0.9125(2) -0.0241(3) 0.29574(16) 0.0871(14) Uani 1 1 d . . .
H46A H 0.9280 -0.0899 0.3107 0.131 Uiso 1 1 calc R . .
H46B H 0.8889 0.0142 0.3219 0.131 Uiso 1 1 calc R . .
H46C H 0.9686 0.0070 0.2908 0.131 Uiso 1 1 calc R . .
C47 C 0.6176(2) -0.0553(3) 0.07591(13) 0.0542(8) Uani 1 1 d . . .
H47A H 0.5563 -0.0608 0.0826 0.081 Uiso 1 1 calc R . .
H47B H 0.6302 -0.1143 0.0573 0.081 Uiso 1 1 calc R . .
H47C H 0.6180 0.0012 0.0520 0.081 Uiso 1 1 calc R . .
C48 C 0.96934(18) -0.2162(2) 0.22111(13) 0.0427(7) Uani 1 1 d . . .
H48 H 0.9293 -0.2601 0.2325 0.051 Uiso 1 1 calc R . .
C49 C 1.0191(2) -0.0852(3) 0.18734(14) 0.0529(8) Uani 1 1 d . . .
H49 H 1.0223 -0.0230 0.1715 0.063 Uiso 1 1 calc R . .
C50 C 1.09030(19) -0.1523(2) 0.20411(13) 0.0469(8) Uani 1 1 d . . .
H50 H 1.1518 -0.1436 0.2013 0.056 Uiso 1 1 calc R . .
N1 N 1.05894(14) -0.23453(17) 0.22567(9) 0.0341(5) Uani 1 1 d . . .
N2 N 0.94199(15) -0.12719(17) 0.19832(10) 0.0381(6) Uani 1 1 d . . .
N3 N 0.59377(15) 0.06539(18) 0.17167(10) 0.0414(6) Uani 1 1 d . . .
N4 N 0.46429(14) 0.12272(17) 0.18907(9) 0.0323(5) Uani 1 1 d . . .
N5 N 0.39178(14) 0.04695(17) 0.29037(8) 0.0328(5) Uani 1 1 d . . .
N6 N 0.42240(15) 0.01022(17) 0.38168(8) 0.0344(5) Uani 1 1 d . . .
N7 N 0.27109(14) 0.04970(17) 0.16999(8) 0.0328(5) Uani 1 1 d . . .
N8 N 0.16259(15) -0.00394(19) 0.09409(9) 0.0415(6) Uani 1 1 d . . .
Ni1 Ni 0.35576(2) 0.15309(2) 0.226045(12) 0.02465(10) Uani 1 1 d . . .
O1 O 0.25046(11) 0.19106(15) 0.26344(7) 0.0374(5) Uani 1 1 d . . .
O2 O 0.12154(12) 0.24469(16) 0.19823(7) 0.0434(5) Uani 1 1 d . . .
O3 O 0.43071(19) 0.3707(2) 0.60464(13) 0.0963(10) Uani 1 1 d . . .
O4 O 0.44344(14) 0.22239(19) 0.64527(9) 0.0617(6) Uani 1 1 d . . .
H4A H 0.4973 0.2419 0.6619 0.093 Uiso 1 1 calc R . .
O5 O -0.14274(15) 0.12366(17) 0.59240(8) 0.0552(6) Uani 1 1 d . . .
O6 O -0.27788(17) 0.0986(3) 0.52813(10) 0.1032(12) Uani 1 1 d . . .
O7 O -0.34903(16) 0.1121(3) 0.42769(11) 0.1155(13) Uani 1 1 d . . .
H7A H -0.3233 0.1100 0.4623 0.173 Uiso 1 1 calc R . .
O8 O -0.30887(15) 0.1225(2) 0.35032(10) 0.0767(8) Uani 1 1 d . . .
O9 O 0.29161(13) 0.26130(16) 0.16403(9) 0.0480(5) Uani 1 1 d D . .
H1W H 0.2428(12) 0.277(2) 0.1720(13) 0.080 Uiso 1 1 d D . .
H2W H 0.3145(19) 0.3052(16) 0.1487(14) 0.080 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O3 1.190(4) . ?
C1 O4 1.320(4) . ?
C1 C2 1.496(4) . ?
C2 C3 1.379(4) . ?
C2 C7 1.383(4) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(4) . ?
C5 C20 1.504(3) . ?
C6 C7 1.385(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O1 1.251(3) . ?
C8 O2 1.252(3) . ?
C8 C9 1.502(3) . ?
C9 C10 1.383(4) . ?
C9 C14 1.385(3) . ?
C10 C11 1.373(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(4) . ?
C12 C15 1.484(3) . ?
C13 C14 1.380(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.387(3) . ?
C15 C20 1.413(3) . ?
C16 C17 1.389(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.411(4) . ?
C17 C22 1.524(4) . ?
C18 C19 1.394(3) . ?
C18 C21 1.517(4) . ?
C19 C20 1.383(3) . ?
C19 H19 0.9300 . ?
C21 O5 1.231(3) . ?
C21 O6 1.255(3) . ?
C22 O8 1.214(3) . ?
C22 O7 1.245(3) . ?
C23 C24 1.347(4) . ?
C23 N6 1.372(3) . ?
C23 H23 0.9300 . ?
C24 N5 1.377(3) . ?
C24 H24 0.9300 . ?
C25 N5 1.313(3) . ?
C25 N6 1.339(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(4) . ?
C26 C28 1.377(4) . ?
C26 N6 1.432(3) . ?
C27 C28 1.391(3) 3_656 ?
C27 H27 0.9300 . ?
C28 C27 1.391(3) 3_656 ?
C28 C29 1.493(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.346(4) . ?
C30 N7 1.365(3) . ?
C30 H30 0.9300 . ?
C31 N8 1.364(4) . ?
C31 H31 0.9300 . ?
C32 N7 1.312(3) . ?
C32 N8 1.343(3) . ?
C32 H32 0.9300 . ?
C33 C36 1.366(4) . ?
C33 C34 1.376(4) . ?
C33 N8 1.444(3) . ?
C34 C36 1.395(4) 3 ?
C34 C35 1.500(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C34 1.395(4) 3 ?
C36 H36 0.9300 . ?
C37 N4 1.309(3) . ?
C37 N3 1.339(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.337(4) . ?
C38 N3 1.366(4) . ?
C38 H38 0.9300 . ?
C39 N4 1.369(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.377(4) . ?
C40 C45 1.392(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.384(4) . ?
C41 N3 1.441(3) . ?
C42 C43 1.388(4) . ?
C42 C47 1.514(4) . ?
C43 C44 1.375(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.386(4) . ?
C44 N2 1.439(3) . ?
C45 C46 1.509(4) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 N1 1.309(3) . ?
C48 N2 1.334(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.352(4) . ?
C49 N2 1.357(3) . ?
C49 H49 0.9300 . ?
C50 N1 1.361(4) . ?
C50 H50 0.9300 . ?
N1 Ni1 2.098(2) 2_645 ?
N4 Ni1 2.081(2) . ?
N5 Ni1 2.077(2) . ?
N7 Ni1 2.093(2) . ?
Ni1 O1 2.0684(17) . ?
Ni1 N1 2.098(2) 2_655 ?
Ni1 O9 2.1178(19) . ?
O4 H4A 0.8200 . ?
O7 H7A 0.8200 . ?
O9 H1W 0.8199(11) . ?
O9 H2W 0.8200(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C1 O4 123.8(3) . . ?
O3 C1 C2 123.3(3) . . ?
O4 C1 C2 112.9(3) . . ?
C3 C2 C7 118.4(3) . . ?
C3 C2 C1 122.4(3) . . ?
C7 C2 C1 119.2(3) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.5(2) . . ?
C4 C5 C20 120.0(2) . . ?
C6 C5 C20 121.2(2) . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.9(3) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O1 C8 O2 124.4(2) . . ?
O1 C8 C9 115.4(2) . . ?
O2 C8 C9 120.2(2) . . ?
C10 C9 C14 118.5(2) . . ?
C10 C9 C8 119.3(2) . . ?
C14 C9 C8 122.3(2) . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 C15 121.1(2) . . ?
C11 C12 C15 120.6(2) . . ?
C14 C13 C12 121.5(2) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C9 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C16 C15 C20 117.5(2) . . ?
C16 C15 C12 117.4(2) . . ?
C20 C15 C12 124.9(2) . . ?
C15 C16 C17 124.7(2) . . ?
C15 C16 H16 117.6 . . ?
C17 C16 H16 117.6 . . ?
C16 C17 C18 117.6(2) . . ?
C16 C17 C22 113.6(2) . . ?
C18 C17 C22 128.8(2) . . ?
C19 C18 C17 117.8(2) . . ?
C19 C18 C21 114.1(2) . . ?
C17 C18 C21 128.1(2) . . ?
C20 C19 C18 124.4(2) . . ?
C20 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
C19 C20 C15 118.0(2) . . ?
C19 C20 C5 117.7(2) . . ?
C15 C20 C5 124.3(2) . . ?
O5 C21 O6 121.8(3) . . ?
O5 C21 C18 118.6(2) . . ?
O6 C21 C18 119.6(3) . . ?
O8 C22 O7 120.6(3) . . ?
O8 C22 C17 119.5(2) . . ?
O7 C22 C17 119.9(3) . . ?
C24 C23 N6 105.7(2) . . ?
C24 C23 H23 127.2 . . ?
N6 C23 H23 127.2 . . ?
C23 C24 N5 110.5(2) . . ?
C23 C24 H24 124.8 . . ?
N5 C24 H24 124.8 . . ?
N5 C25 N6 112.1(2) . . ?
N5 C25 H25 124.0 . . ?
N6 C25 H25 124.0 . . ?
C27 C26 C28 122.6(2) . . ?
C27 C26 N6 117.7(2) . . ?
C28 C26 N6 119.6(2) . . ?
C26 C27 C28 120.9(3) . 3_656 ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 3_656 . ?
C26 C28 C27 116.5(2) . 3_656 ?
C26 C28 C29 123.2(3) . . ?
C27 C28 C29 120.3(3) 3_656 . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N7 110.5(2) . . ?
C31 C30 H30 124.7 . . ?
N7 C30 H30 124.7 . . ?
C30 C31 N8 105.5(3) . . ?
C30 C31 H31 127.2 . . ?
N8 C31 H31 127.2 . . ?
N7 C32 N8 111.1(2) . . ?
N7 C32 H32 124.4 . . ?
N8 C32 H32 124.4 . . ?
C36 C33 C34 122.8(2) . . ?
C36 C33 N8 118.1(3) . . ?
C34 C33 N8 119.1(3) . . ?
C33 C34 C36 115.8(3) . 3 ?
C33 C34 C35 123.8(3) . . ?
C36 C34 C35 120.4(3) 3 . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 C34 121.4(3) . 3 ?
C33 C36 H36 119.3 . . ?
C34 C36 H36 119.3 3 . ?
N4 C37 N3 112.2(2) . . ?
N4 C37 H37 123.9 . . ?
N3 C37 H37 123.9 . . ?
C39 C38 N3 106.9(3) . . ?
C39 C38 H38 126.6 . . ?
N3 C38 H38 126.6 . . ?
C38 C39 N4 109.9(3) . . ?
C38 C39 H39 125.1 . . ?
N4 C39 H39 125.1 . . ?
C41 C40 C45 120.9(3) . . ?
C41 C40 H40 119.6 . . ?
C45 C40 H40 119.6 . . ?
C40 C41 C42 122.8(2) . . ?
C40 C41 N3 117.5(2) . . ?
C42 C41 N3 119.7(2) . . ?
C41 C42 C43 116.0(3) . . ?
C41 C42 C47 124.1(2) . . ?
C43 C42 C47 119.9(3) . . ?
C44 C43 C42 121.6(3) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 122.3(2) . . ?
C43 C44 N2 118.9(2) . . ?
C45 C44 N2 118.8(2) . . ?
C44 C45 C40 116.4(3) . . ?
C44 C45 C46 122.5(3) . . ?
C40 C45 C46 121.1(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N1 C48 N2 112.3(3) . . ?
N1 C48 H48 123.8 . . ?
N2 C48 H48 123.8 . . ?
C50 C49 N2 106.0(3) . . ?
C50 C49 H49 127.0 . . ?
N2 C49 H49 127.0 . . ?
C49 C50 N1 110.2(2) . . ?
C49 C50 H50 124.9 . . ?
N1 C50 H50 124.9 . . ?
C48 N1 C50 104.7(2) . . ?
C48 N1 Ni1 127.3(2) . 2_645 ?
C50 N1 Ni1 126.27(17) . 2_645 ?
C48 N2 C49 106.8(2) . . ?
C48 N2 C44 126.2(2) . . ?
C49 N2 C44 126.7(2) . . ?
C37 N3 C38 106.1(2) . . ?
C37 N3 C41 127.5(2) . . ?
C38 N3 C41 126.3(2) . . ?
C37 N4 C39 104.9(2) . . ?
C37 N4 Ni1 129.80(17) . . ?
C39 N4 Ni1 125.13(17) . . ?
C25 N5 C24 104.6(2) . . ?
C25 N5 Ni1 126.01(19) . . ?
C24 N5 Ni1 118.22(17) . . ?
C25 N6 C23 107.1(2) . . ?
C25 N6 C26 129.5(2) . . ?
C23 N6 C26 123.3(2) . . ?
C32 N7 C30 105.3(2) . . ?
C32 N7 Ni1 125.48(19) . . ?
C30 N7 Ni1 127.28(17) . . ?
C32 N8 C31 107.5(2) . . ?
C32 N8 C33 124.7(2) . . ?
C31 N8 C33 127.6(2) . . ?
O1 Ni1 N5 84.10(8) . . ?
O1 Ni1 N4 176.93(8) . . ?
N5 Ni1 N4 97.57(8) . . ?
O1 Ni1 N7 94.33(8) . . ?
N5 Ni1 N7 90.62(8) . . ?
N4 Ni1 N7 88.24(8) . . ?
O1 Ni1 N1 88.48(8) . 2_655 ?
N5 Ni1 N1 95.19(8) . 2_655 ?
N4 Ni1 N1 88.80(8) . 2_655 ?
N7 Ni1 N1 173.78(8) . 2_655 ?
O1 Ni1 O9 84.86(7) . . ?
N5 Ni1 O9 168.22(8) . . ?
N4 Ni1 O9 93.64(8) . . ?
N7 Ni1 O9 86.10(9) . . ?
N1 Ni1 O9 88.63(9) 2_655 . ?
C8 O1 Ni1 138.02(16) . . ?
C1 O4 H4A 109.5 . . ?
C22 O7 H7A 109.5 . . ?
Ni1 O9 H1W 104(2) . . ?
Ni1 O9 H2W 132(2) . . ?
H1W O9 H2W 114.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 995909'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_z

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H20 Co2 N4 O8'
_chemical_formula_sum            'C34 H20 Co2 N4 O8'
_chemical_formula_weight         730.40

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
_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                   19.7798(6)
_cell_length_b                   12.5466(11)
_cell_length_c                   25.8545(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.619(3)
_cell_angle_gamma                90.00
_cell_volume                     6005.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2337
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      23.28

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2960
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6217
_exptl_absorpt_correction_T_max  0.9333
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12169
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5268
_reflns_number_gt                3842
_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)+(0.0640P)²+0.7580P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5268
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.30072(19) 0.6526(3) 0.94487(14) 0.0174(8) Uani 1 1 d . . .
C2 C 0.30530(19) 0.6139(3) 0.89101(14) 0.0197(8) Uani 1 1 d . . .
C3 C 0.36025(19) 0.5503(3) 0.88534(14) 0.0202(8) Uani 1 1 d . . .
C4 C 0.4144(2) 0.4944(3) 0.93361(15) 0.0224(9) Uani 1 1 d . . .
C5 C 0.3588(2) 0.5287(3) 0.83284(15) 0.0267(9) Uani 1 1 d . . .
H5 H 0.3975 0.4918 0.8290 0.032 Uiso 1 1 calc R . .
C6 C 0.3031(2) 0.5589(3) 0.78549(15) 0.0288(10) Uani 1 1 d . . .
C7 C 0.2436(2) 0.6101(3) 0.79138(14) 0.0248(9) Uani 1 1 d . . .
C8 C 0.24652(19) 0.6388(3) 0.84400(14) 0.0226(9) Uani 1 1 d . . .
H8 H 0.2079 0.6759 0.8479 0.027 Uiso 1 1 calc R . .
C9 C 0.1734(2) 0.6292(3) 0.74453(15) 0.0257(9) Uani 1 1 d . . .
C10 C 0.1645(2) 0.7059(4) 0.70629(17) 0.0384(11) Uani 1 1 d . . .
H10 H 0.2029 0.7506 0.7085 0.046 Uiso 1 1 calc R . .
C11 C 0.0980(2) 0.7194(3) 0.66307(16) 0.0342(11) Uani 1 1 d . . .
H11 H 0.0927 0.7730 0.6371 0.041 Uiso 1 1 calc R . .
C12 C 0.0408(2) 0.6537(3) 0.65897(15) 0.0263(9) Uani 1 1 d . . .
C13 C 0.0492(2) 0.5774(4) 0.69860(18) 0.0480(13) Uani 1 1 d . . .
H13 H 0.0107 0.5334 0.6969 0.058 Uiso 1 1 calc R . .
C14 C 0.1153(2) 0.5657(4) 0.74142(18) 0.0496(14) Uani 1 1 d . . .
H14 H 0.1203 0.5141 0.7684 0.060 Uiso 1 1 calc R . .
C15 C -0.0294(2) 0.6618(3) 0.61072(16) 0.0269(9) Uani 1 1 d . . .
C16 C 0.3100(2) 0.5266(3) 0.73109(15) 0.0301(10) Uani 1 1 d . . .
C17 C 0.2602(2) 0.4638(3) 0.69431(16) 0.0333(10) Uani 1 1 d . . .
H17 H 0.2163 0.4498 0.6986 0.040 Uiso 1 1 calc R . .
C18 C 0.2752(2) 0.4201(3) 0.64983(15) 0.0321(10) Uani 1 1 d . . .
H18 H 0.2412 0.3763 0.6248 0.038 Uiso 1 1 calc R . .
C19 C 0.3398(2) 0.4407(3) 0.64234(15) 0.0264(9) Uani 1 1 d . . .
C20 C 0.3880(2) 0.5091(4) 0.67805(17) 0.0382(11) Uani 1 1 d . . .
H20 H 0.4304 0.5271 0.6723 0.046 Uiso 1 1 calc R . .
C21 C 0.3739(3) 0.5512(4) 0.72239(17) 0.0423(12) Uani 1 1 d . . .
H21 H 0.4074 0.5965 0.7468 0.051 Uiso 1 1 calc R . .
C22 C 0.3588(2) 0.3838(3) 0.59745(15) 0.0228(9) Uani 1 1 d . . .
C23 C 0.3949(3) 1.0035(4) 0.9735(2) 0.0510(14) Uani 1 1 d . . .
H23 H 0.4403 0.9757 0.9782 0.061 Uiso 1 1 calc R . .
C24 C 0.3689(2) 1.0946(4) 0.9478(2) 0.0501(14) Uani 1 1 d . . .
H24 H 0.3922 1.1406 0.9313 0.060 Uiso 1 1 calc R . .
C25 C 0.2905(2) 1.0232(3) 0.97743(16) 0.0286(10) Uani 1 1 d . . .
H25 H 0.2487 1.0126 0.9854 0.034 Uiso 1 1 calc R . .
C26 C 0.2511(2) 1.1925(3) 0.92990(16) 0.0277(9) Uani 1 1 d . . .
C27 C 0.2701(2) 1.2816(3) 0.90805(19) 0.0403(11) Uani 1 1 d . . .
H27 H 0.3156 1.2870 0.9052 0.048 Uiso 1 1 calc R . .
C28 C 0.2207(3) 1.3637(4) 0.8903(2) 0.0480(13) Uani 1 1 d . . .
H28 H 0.2328 1.4235 0.8741 0.058 Uiso 1 1 calc R . .
C29 C 0.1535(3) 1.3589(3) 0.89594(19) 0.0410(12) Uani 1 1 d . . .
H29 H 0.1212 1.4155 0.8850 0.049 Uiso 1 1 calc R . .
C30 C 0.1361(2) 1.2686(3) 0.91808(17) 0.0293(10) Uani 1 1 d . . .
C31 C 0.1835(2) 1.1841(3) 0.93374(17) 0.0315(10) Uani 1 1 d . . .
H31 H 0.1700 1.1217 0.9468 0.038 Uiso 1 1 calc R . .
C32 C 0.0577(2) 1.1997(3) 0.96587(17) 0.0337(10) Uani 1 1 d . . .
H32 H 0.0918 1.1530 0.9886 0.040 Uiso 1 1 calc R . .
C33 C -0.0407(2) 1.2859(4) 0.9267(2) 0.0466(13) Uani 1 1 d . . .
H33 H -0.0879 1.3103 0.9176 0.056 Uiso 1 1 calc R . .
C34 C 0.0063(3) 1.3168(4) 0.9016(2) 0.0542(14) Uani 1 1 d . . .
H34 H -0.0025 1.3654 0.8728 0.065 Uiso 1 1 calc R . .
Co1 Co 0.45307(3) 0.64331(4) 1.027214(19) 0.02073(16) Uani 1 1 d . . .
Co2 Co 0.34329(3) 0.82035(4) 1.036216(19) 0.02082(16) Uani 1 1 d . . .
N1 N 0.34526(17) 0.9567(3) 0.99195(13) 0.0273(8) Uani 1 1 d . . .
N2 N 0.30147(17) 1.1077(3) 0.95010(14) 0.0287(8) Uani 1 1 d . . .
N3 N 0.06965(19) 1.2613(3) 0.92756(14) 0.0344(9) Uani 1 1 d . . .
N4 N -0.00721(18) 1.2122(3) 0.96785(14) 0.0314(8) Uani 1 1 d . . .
O1 O 0.34673(13) 0.7191(2) 0.97332(9) 0.0210(6) Uani 1 1 d . . .
O2 O 0.24824(13) 0.6201(2) 0.95653(10) 0.0262(6) Uani 1 1 d . . .
O3 O 0.41372(14) 0.5133(2) 0.98079(9) 0.0243(6) Uani 1 1 d . . .
O4 O 0.45257(14) 0.4250(2) 0.92271(10) 0.0342(7) Uani 1 1 d . . .
O5 O 0.40672(15) 0.4203(2) 0.58262(11) 0.0348(7) Uani 1 1 d . . .
O6 O 0.32315(16) 0.3011(2) 0.58014(11) 0.0348(7) Uani 1 1 d . . .
O7 O -0.08393(15) 0.6148(3) 0.61316(12) 0.0462(9) Uani 1 1 d . . .
O8 O -0.03230(14) 0.7118(2) 0.56877(10) 0.0320(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.247(4) . ?
C1 O1 1.262(4) . ?
C1 C2 1.507(5) . ?
C2 C8 1.390(5) . ?
C2 C3 1.396(5) . ?
C3 C5 1.375(5) . ?
C3 C4 1.502(5) . ?
C4 O3 1.247(4) . ?
C4 O4 1.248(4) . ?
C5 C6 1.381(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(5) . ?
C6 C16 1.516(5) . ?
C7 C8 1.388(5) . ?
C7 C9 1.506(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.346(5) . ?
C9 C14 1.377(6) . ?
C10 C11 1.404(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(6) . ?
C12 C15 1.509(5) . ?
C13 C14 1.392(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O8 1.237(5) . ?
C15 O7 1.249(5) . ?
C16 C17 1.355(6) . ?
C16 C21 1.394(6) . ?
C17 C18 1.397(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(6) . ?
C19 C22 1.518(5) . ?
C20 C21 1.377(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O5 1.230(4) . ?
C22 O6 1.245(4) . ?
C23 C24 1.331(6) . ?
C23 N1 1.367(6) . ?
C23 H23 0.9300 . ?
C24 N2 1.366(5) . ?
C24 H24 0.9300 . ?
C25 N1 1.313(5) . ?
C25 N2 1.333(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.364(6) . ?
C26 C31 1.379(6) . ?
C26 N2 1.425(5) . ?
C27 C28 1.382(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.378(6) . ?
C30 N3 1.423(5) . ?
C31 H31 0.9300 . ?
C32 N4 1.313(5) . ?
C32 N3 1.341(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.363(6) . ?
C33 N4 1.389(5) . ?
C33 H33 0.9300 . ?
C34 N3 1.384(5) . ?
C34 H34 0.9300 . ?
Co1 O3 2.012(3) . ?
Co1 O4 2.048(3) 5_667 ?
Co1 O8 2.079(3) 8_566 ?
Co1 O5 2.111(3) 6_566 ?
Co1 N4 2.138(3) 3_545 ?
Co1 O1 2.281(2) . ?
Co2 O6 2.023(3) 6_566 ?
Co2 O2 2.027(3) 7_567 ?
Co2 N1 2.067(3) . ?
Co2 O1 2.084(2) . ?
Co2 O7 2.162(3) 8_566 ?
Co2 O8 2.338(3) 8_566 ?
N4 Co1 2.138(3) 3_455 ?
O2 Co2 2.027(3) 7_567 ?
O4 Co1 2.048(2) 5_667 ?
O5 Co1 2.111(3) 6_565 ?
O6 Co2 2.023(3) 6_565 ?
O7 Co2 2.162(3) 8_465 ?
O8 Co1 2.079(3) 8_465 ?
O8 Co2 2.338(3) 8_465 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 124.4(3) . . ?
O2 C1 C2 116.4(3) . . ?
O1 C1 C2 119.1(3) . . ?
C8 C2 C3 118.6(3) . . ?
C8 C2 C1 115.6(3) . . ?
C3 C2 C1 125.7(3) . . ?
C5 C3 C2 118.0(3) . . ?
C5 C3 C4 119.3(3) . . ?
C2 C3 C4 122.2(3) . . ?
O3 C4 O4 124.7(3) . . ?
O3 C4 C3 118.3(3) . . ?
O4 C4 C3 116.7(3) . . ?
C3 C5 C6 123.6(4) . . ?
C3 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C7 118.1(3) . . ?
C5 C6 C16 116.4(3) . . ?
C7 C6 C16 125.4(3) . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 C9 117.1(3) . . ?
C6 C7 C9 124.0(3) . . ?
C7 C8 C2 122.2(3) . . ?
C7 C8 H8 118.9 . . ?
C2 C8 H8 118.9 . . ?
C10 C9 C14 118.7(4) . . ?
C10 C9 C7 123.3(4) . . ?
C14 C9 C7 118.0(4) . . ?
C9 C10 C11 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 C15 120.0(4) . . ?
C11 C12 C15 121.1(4) . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 121.0(4) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
O8 C15 O7 120.6(4) . . ?
O8 C15 C12 120.2(4) . . ?
O7 C15 C12 119.1(4) . . ?
C17 C16 C21 119.4(4) . . ?
C17 C16 C6 121.7(4) . . ?
C21 C16 C6 118.3(4) . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 118.7(4) . . ?
C20 C19 C22 120.6(4) . . ?
C18 C19 C22 120.6(4) . . ?
C19 C20 C21 120.3(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 120.7(4) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
O5 C22 O6 126.8(4) . . ?
O5 C22 C19 119.2(3) . . ?
O6 C22 C19 113.9(4) . . ?
C24 C23 N1 110.1(4) . . ?
C24 C23 H23 124.9 . . ?
N1 C23 H23 124.9 . . ?
C23 C24 N2 107.1(4) . . ?
C23 C24 H24 126.5 . . ?
N2 C24 H24 126.5 . . ?
N1 C25 N2 112.7(4) . . ?
N1 C25 H25 123.7 . . ?
N2 C25 H25 123.7 . . ?
C27 C26 C31 120.5(4) . . ?
C27 C26 N2 120.3(4) . . ?
C31 C26 N2 119.1(4) . . ?
C26 C27 C28 118.8(4) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C27 C28 C29 121.6(4) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C28 118.1(4) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
C29 C30 C31 121.0(4) . . ?
C29 C30 N3 120.6(4) . . ?
C31 C30 N3 118.3(4) . . ?
C30 C31 C26 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
N4 C32 N3 112.9(4) . . ?
N4 C32 H32 123.6 . . ?
N3 C32 H32 123.6 . . ?
C34 C33 N4 109.4(4) . . ?
C34 C33 H33 125.3 . . ?
N4 C33 H33 125.3 . . ?
C33 C34 N3 106.3(4) . . ?
C33 C34 H34 126.9 . . ?
N3 C34 H34 126.9 . . ?
O3 Co1 O4 96.47(11) . 5_667 ?
O3 Co1 O8 166.19(11) . 8_566 ?
O4 Co1 O8 96.29(11) 5_667 8_566 ?
O3 Co1 O5 85.93(11) . 6_566 ?
O4 Co1 O5 85.96(11) 5_667 6_566 ?
O8 Co1 O5 89.70(11) 8_566 6_566 ?
O3 Co1 N4 93.58(12) . 3_545 ?
O4 Co1 N4 98.03(12) 5_667 3_545 ?
O8 Co1 N4 89.87(12) 8_566 3_545 ?
O5 Co1 N4 176.01(12) 6_566 3_545 ?
O3 Co1 O1 83.89(9) . . ?
O4 Co1 O1 178.45(10) 5_667 . ?
O8 Co1 O1 83.22(9) 8_566 . ?
O5 Co1 O1 92.57(10) 6_566 . ?
N4 Co1 O1 83.44(11) 3_545 . ?
O6 Co2 O2 82.34(11) 6_566 7_567 ?
O6 Co2 N1 168.77(12) 6_566 . ?
O2 Co2 N1 86.44(12) 7_567 . ?
O6 Co2 O1 92.61(11) 6_566 . ?
O2 Co2 O1 124.93(10) 7_567 . ?
N1 Co2 O1 93.48(11) . . ?
O6 Co2 O7 88.04(12) 6_566 8_566 ?
O2 Co2 O7 95.94(11) 7_567 8_566 ?
N1 Co2 O7 93.54(13) . 8_566 ?
O1 Co2 O7 138.87(11) . 8_566 ?
O6 Co2 O8 93.34(11) 6_566 8_566 ?
O2 Co2 O8 153.02(10) 7_567 8_566 ?
N1 Co2 O8 96.86(11) . 8_566 ?
O1 Co2 O8 81.73(9) . 8_566 ?
O7 Co2 O8 57.20(10) 8_566 8_566 ?
C25 N1 C23 104.4(4) . . ?
C25 N1 Co2 120.7(3) . . ?
C23 N1 Co2 134.8(3) . . ?
C25 N2 C24 105.7(3) . . ?
C25 N2 C26 124.4(3) . . ?
C24 N2 C26 129.9(4) . . ?
C32 N3 C34 106.4(4) . . ?
C32 N3 C30 125.3(3) . . ?
C34 N3 C30 128.2(4) . . ?
C32 N4 C33 105.0(4) . . ?
C32 N4 Co1 126.3(3) . 3_455 ?
C33 N4 Co1 128.5(3) . 3_455 ?
C1 O1 Co2 130.0(2) . . ?
C1 O1 Co1 113.6(2) . . ?
Co2 O1 Co1 93.09(9) . . ?
C1 O2 Co2 138.5(2) . 7_567 ?
C4 O3 Co1 127.0(3) . . ?
C4 O4 Co1 129.7(2) . 5_667 ?
C22 O5 Co1 129.6(3) . 6_565 ?
C22 O6 Co2 129.1(3) . 6_565 ?
C15 O7 Co2 94.8(2) . 8_465 ?
C15 O8 Co1 148.4(3) . 8_465 ?
C15 O8 Co2 86.9(2) . 8_465 ?
Co1 O8 Co2 91.58(10) 8_465 8_465 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.088
_database_code_depnum_ccdc_archive 'CCDC 995910'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_z

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H38 Co2 N8 O8, 2(H2 O)'
_chemical_formula_sum            'C50 H42 Co2 N8 O10'
_chemical_formula_weight         1032.78

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   15.591(3)
_cell_length_b                   16.362(3)
_cell_length_c                   21.032(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.491(5)
_cell_angle_gamma                90.00
_cell_volume                     4622(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1791
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      20.67

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8274
_exptl_absorpt_correction_T_max  0.8843
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22842
_diffrn_reflns_av_R_equivalents  0.1289
_diffrn_reflns_av_sigmaI/netI    0.1566
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8025
_reflns_number_gt                3672
_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)+(0.0501P)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     SHELXL
_refine_ls_extinction_coef       0.0078(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8025
_refine_ls_number_parameters     636
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1626
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0832(3) 0.0327(3) -0.1778(2) 0.0409(12) Uani 1 1 d . . .
C2 C -0.0711(3) 0.0999(2) -0.1256(2) 0.0364(12) Uani 1 1 d . . .
C3 C -0.1523(3) 0.1415(3) -0.1335(2) 0.0394(13) Uani 1 1 d . . .
C4 C -0.2532(4) 0.1112(3) -0.1775(2) 0.0440(13) Uani 1 1 d . . .
C5 C -0.1372(3) 0.2098(3) -0.0909(2) 0.0433(13) Uani 1 1 d . . .
H5 H -0.1925 0.2395 -0.0984 0.052 Uiso 1 1 calc R . .
C6 C -0.0463(4) 0.2360(2) -0.0387(2) 0.0422(13) Uani 1 1 d . . .
C7 C 0.0349(4) 0.1921(3) -0.0291(2) 0.0407(13) Uani 1 1 d . . .
C8 C 0.0197(4) 0.1253(3) -0.0740(2) 0.0425(13) Uani 1 1 d . . .
H8 H 0.0749 0.0968 -0.0681 0.051 Uiso 1 1 calc R . .
C9 C 0.1347(3) 0.2149(2) 0.0276(2) 0.0374(12) Uani 1 1 d . . .
C10 C 0.1693(3) 0.2914(3) 0.0303(2) 0.0488(14) Uani 1 1 d . . .
H10 H 0.1307 0.3291 -0.0063 0.059 Uiso 1 1 calc R . .
C11 C 0.2594(4) 0.3127(3) 0.0859(2) 0.0545(15) Uani 1 1 d . . .
H11 H 0.2831 0.3652 0.0872 0.065 Uiso 1 1 calc R . .
C12 C 0.3169(4) 0.2588(3) 0.1406(2) 0.0462(14) Uani 1 1 d . . .
C13 C 0.2814(4) 0.1807(3) 0.1368(2) 0.0485(14) Uani 1 1 d . . .
H13 H 0.3192 0.1432 0.1738 0.058 Uiso 1 1 calc R . .
C14 C 0.1930(4) 0.1585(3) 0.0800(2) 0.0469(14) Uani 1 1 d . . .
H14 H 0.1711 0.1048 0.0761 0.056 Uiso 1 1 calc R . .
C15 C 0.4121(4) 0.2853(3) 0.2035(2) 0.0500(15) Uani 1 1 d . . .
C16 C -0.0380(3) 0.3056(3) 0.0089(2) 0.0427(13) Uani 1 1 d . . .
C17 C -0.0771(4) 0.3810(3) -0.0210(2) 0.0523(15) Uani 1 1 d . . .
H17 H -0.1068 0.3887 -0.0717 0.063 Uiso 1 1 calc R . .
C18 C -0.0727(4) 0.4452(3) 0.0231(2) 0.0538(15) Uani 1 1 d . . .
H18 H -0.0978 0.4961 0.0022 0.065 Uiso 1 1 calc R . .
C19 C -0.0317(4) 0.4342(3) 0.0969(2) 0.0460(13) Uani 1 1 d . . .
C20 C 0.0058(4) 0.3588(3) 0.1248(2) 0.0534(15) Uani 1 1 d . . .
H20 H 0.0333 0.3501 0.1752 0.064 Uiso 1 1 calc R . .
C21 C 0.0047(4) 0.2959(3) 0.0821(2) 0.0498(14) Uani 1 1 d . . .
H21 H 0.0335 0.2461 0.1037 0.060 Uiso 1 1 calc R . .
C22 C -0.0294(4) 0.5004(3) 0.1447(3) 0.0529(14) Uani 1 1 d . . .
C23 C 0.5995(5) 0.5185(5) 0.1621(4) 0.158(3) Uani 1 1 d . . .
H23 H 0.6654 0.5025 0.1819 0.189 Uiso 1 1 calc R . .
C24 C 0.5522(6) 0.5727(6) 0.1071(5) 0.208(4) Uani 1 1 d . . .
H24 H 0.5803 0.6034 0.0850 0.250 Uiso 1 1 calc R . .
C25 C 0.4580(4) 0.5266(3) 0.1386(3) 0.0639(16) Uani 1 1 d . . .
H25 H 0.4004 0.5180 0.1406 0.077 Uiso 1 1 calc R . .
C26 C 0.3842(4) 0.6203(3) 0.0319(3) 0.0549(16) Uani 1 1 d . . .
C27 C 0.3908(4) 0.7026(3) 0.0371(2) 0.0568(16) Uani 1 1 d . . .
H27 H 0.4407 0.7259 0.0806 0.068 Uiso 1 1 calc R . .
C28 C 0.3270(4) 0.7531(3) -0.0191(2) 0.0519(15) Uani 1 1 d . . .
C29 C 0.2563(4) 0.7141(3) -0.0800(2) 0.0470(14) Uani 1 1 d . . .
C30 C 0.2486(4) 0.6301(3) -0.0845(2) 0.0543(16) Uani 1 1 d . . .
H30 H 0.1980 0.6065 -0.1275 0.065 Uiso 1 1 calc R . .
C31 C 0.2987(4) 0.4891(3) -0.0350(3) 0.076(2) Uani 1 1 d . . .
H31A H 0.2538 0.4730 -0.0187 0.114 Uiso 1 1 calc R . .
H31B H 0.3620 0.4633 -0.0048 0.114 Uiso 1 1 calc R . .
H31C H 0.2719 0.4729 -0.0855 0.114 Uiso 1 1 calc R . .
C32 C 0.3386(4) 0.8438(3) -0.0117(3) 0.078(2) Uani 1 1 d . . .
H32A H 0.3144 0.8677 -0.0595 0.117 Uiso 1 1 calc R . .
H32B H 0.4076 0.8572 0.0196 0.117 Uiso 1 1 calc R . .
H32C H 0.3011 0.8647 0.0095 0.117 Uiso 1 1 calc R . .
C33 C 0.1692(5) 0.7483(3) -0.2112(2) 0.082(2) Uani 1 1 d . . .
H33 H 0.1991 0.7102 -0.2266 0.099 Uiso 1 1 calc R . .
C34 C 0.0995(5) 0.8013(3) -0.2530(3) 0.082(2) Uani 1 1 d . . .
H34 H 0.0718 0.8067 -0.3037 0.098 Uiso 1 1 calc R . .
C35 C 0.1286(4) 0.8202(3) -0.1452(2) 0.0460(13) Uani 1 1 d . . .
H35 H 0.1267 0.8404 -0.1046 0.055 Uiso 1 1 calc R . .
C36 C 0.4560(4) 0.4553(3) 0.3350(3) 0.0741(18) Uani 1 1 d . . .
H36 H 0.4008 0.4227 0.3060 0.089 Uiso 1 1 calc R . .
C37 C 0.4630(4) 0.5072(3) 0.3855(3) 0.0777(17) Uani 1 1 d . . .
H37 H 0.4146 0.5181 0.3978 0.093 Uiso 1 1 calc R . .
C38 C 0.5951(4) 0.5076(3) 0.3818(2) 0.0519(14) Uani 1 1 d . . .
H38 H 0.6595 0.5194 0.3928 0.062 Uiso 1 1 calc R . .
C39 C 0.5979(4) 0.5993(3) 0.4733(2) 0.0492(14) Uani 1 1 d . . .
C40 C 0.5604(4) 0.6778(3) 0.4628(2) 0.0534(15) Uani 1 1 d . . .
C41 C 0.6121(4) 0.7301(3) 0.5219(2) 0.0552(15) Uani 1 1 d . . .
H41 H 0.5912 0.7841 0.5181 0.066 Uiso 1 1 calc R . .
C42 C 0.6923(4) 0.7043(3) 0.5850(2) 0.0496(14) Uani 1 1 d . . .
C43 C 0.7286(4) 0.6261(3) 0.5943(3) 0.0569(16) Uani 1 1 d . . .
C44 C 0.6764(4) 0.5740(3) 0.5351(2) 0.0524(15) Uani 1 1 d . . .
H44 H 0.6969 0.5200 0.5389 0.063 Uiso 1 1 calc R . .
C45 C 0.8168(5) 0.5989(3) 0.6624(3) 0.082(2) Uani 1 1 d . . .
H45A H 0.8377 0.5466 0.6544 0.123 Uiso 1 1 calc R . .
H45B H 0.8010 0.5943 0.7009 0.123 Uiso 1 1 calc R . .
H45C H 0.8695 0.6378 0.6767 0.123 Uiso 1 1 calc R . .
C46 C 0.4763(4) 0.7078(3) 0.3930(2) 0.0727(19) Uani 1 1 d . . .
H46A H 0.4809 0.6861 0.3524 0.109 Uiso 1 1 calc R . .
H46B H 0.4782 0.7664 0.3920 0.109 Uiso 1 1 calc R . .
H46C H 0.4149 0.6904 0.3890 0.109 Uiso 1 1 calc R . .
C47 C 0.8152(4) 0.8094(3) 0.6522(2) 0.0490(13) Uani 1 1 d . . .
H47 H 0.8401 0.8099 0.6203 0.059 Uiso 1 1 calc R . .
C48 C 0.7928(5) 0.8365(4) 0.7383(3) 0.0919(19) Uani 1 1 d . . .
H48 H 0.7978 0.8599 0.7803 0.110 Uiso 1 1 calc R . .
C49 C 0.7272(5) 0.7791(4) 0.6978(3) 0.096(2) Uani 1 1 d . . .
H49 H 0.6798 0.7552 0.7062 0.115 Uiso 1 1 calc R . .
C117 C 0.3116(4) 0.5807(3) -0.0289(3) 0.0567(16) Uani 1 1 d . . .
Co1 Co 0.56390(5) 0.40619(4) 0.25697(3) 0.04303(19) Uani 1 1 d . . .
Co2 Co -0.03510(5) -0.07081(3) -0.24663(3) 0.03891(18) Uani 1 1 d . . .
N1 N 0.5406(3) 0.4921(2) 0.1833(2) 0.0541(12) Uani 1 1 d . . .
N2 N 0.4605(4) 0.5743(3) 0.0905(2) 0.0672(13) Uani 1 1 d . . .
N3 N 0.1883(3) 0.7601(2) -0.14224(18) 0.0466(11) Uani 1 1 d . . .
N4 N 0.0742(3) 0.8467(2) -0.21137(19) 0.0462(11) Uani 1 1 d . . .
N5 N 0.5377(3) 0.4561(2) 0.3313(2) 0.0512(11) Uani 1 1 d . . .
N6 N 0.5536(3) 0.5411(2) 0.4154(2) 0.0560(12) Uani 1 1 d . . .
N7 N 0.7433(3) 0.7630(2) 0.64236(19) 0.0531(12) Uani 1 1 d . . .
N8 N 0.8506(3) 0.8558(2) 0.71063(18) 0.0422(10) Uani 1 1 d . . .
O1 O -0.0153(2) -0.02143(17) -0.15415(15) 0.0474(9) Uani 1 1 d . . .
O2 O -0.1508(3) 0.03497(18) -0.24105(15) 0.0546(10) Uani 1 1 d . . .
O3 O -0.2722(2) 0.04029(19) -0.16942(17) 0.0583(10) Uani 1 1 d . . .
O4 O -0.3201(2) 0.16112(18) -0.21715(16) 0.0546(11) Uani 1 1 d . . .
O5 O -0.0095(3) 0.48050(19) 0.20745(17) 0.0618(10) Uani 1 1 d . . .
O6 O -0.0543(3) 0.5709(2) 0.12115(18) 0.0710(12) Uani 1 1 d . . .
O7 O 0.4462(3) 0.3504(2) 0.19298(17) 0.0643(11) Uani 1 1 d . . .
O8 O 0.4526(3) 0.2457(3) 0.25850(19) 0.0895(15) Uani 1 1 d . . .
O1W O 0.6275(3) 0.1721(2) 0.2984(2) 0.176(3) Uani 1 1 d GD . .
H1W H 0.6118 0.2024 0.2630 0.264 Uiso 1 1 d GD . .
H2W H 0.5809 0.1467 0.2966 0.264 Uiso 1 1 d GD . .
O2W O 0.1478(4) 0.9447(3) 0.9817(2) 0.1017(15) Uani 1 1 d GD . .
H3W H 0.1660 0.8968 0.9897 0.153 Uiso 1 1 d GD . .
H4W H 0.1048 0.9565 0.9916 0.153 Uiso 1 1 d GD . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.208(5) . ?
C1 O1 1.272(5) . ?
C1 C2 1.497(6) . ?
C2 C8 1.340(6) . ?
C2 C3 1.371(7) . ?
C3 C5 1.376(6) . ?
C3 C4 1.450(7) . ?
C4 O3 1.230(5) . ?
C4 O4 1.252(5) . ?
C4 Co1 2.474(7) 4_465 ?
C5 C6 1.347(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(7) . ?
C6 C16 1.479(6) . ?
C7 C8 1.384(6) . ?
C7 C9 1.449(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.354(6) . ?
C9 C14 1.369(6) . ?
C10 C11 1.339(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.364(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(7) . ?
C12 C15 1.466(6) . ?
C13 C14 1.337(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O8 1.190(5) . ?
C15 O7 1.259(6) . ?
C16 C21 1.341(6) . ?
C16 C17 1.378(6) . ?
C17 C18 1.380(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.357(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.364(6) . ?
C19 C22 1.467(6) . ?
C20 C21 1.361(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O5 1.236(6) . ?
C22 O6 1.237(5) . ?
C23 N1 1.283(8) . ?
C23 C24 1.342(9) . ?
C23 C25 2.005(10) . ?
C23 H23 0.9300 . ?
C24 N2 1.289(10) . ?
C24 H24 0.9300 . ?
C25 N1 1.278(6) . ?
C25 N2 1.293(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.350(7) . ?
C26 C117 1.367(7) . ?
C26 N2 1.419(6) . ?
C27 C28 1.370(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.353(6) . ?
C28 C32 1.493(7) . ?
C29 C30 1.380(6) . ?
C29 N3 1.411(5) . ?
C30 C117 1.349(6) . ?
C30 H30 0.9300 . ?
C31 C117 1.508(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.318(7) . ?
C33 N3 1.337(6) . ?
C33 H33 0.9300 . ?
C34 N4 1.349(6) . ?
C34 H34 0.9300 . ?
C35 N4 1.282(5) . ?
C35 N3 1.334(6) . ?
C35 H35 0.9300 . ?
C36 N5 1.314(7) . ?
C36 C37 1.320(7) . ?
C36 H36 0.9300 . ?
C37 N6 1.340(7) . ?
C37 H37 0.9300 . ?
C38 N6 1.297(6) . ?
C38 N5 1.293(5) . ?
C38 H38 0.9300 . ?
C39 C44 1.321(6) . ?
C39 C40 1.381(7) . ?
C39 N6 1.419(6) . ?
C40 C41 1.382(6) . ?
C40 C46 1.470(7) . ?
C41 C42 1.349(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.373(7) . ?
C42 N7 1.427(6) . ?
C43 C44 1.382(6) . ?
C43 C45 1.463(7) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 N7 1.280(6) . ?
C47 N8 1.306(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.329(7) . ?
C48 N8 1.334(7) . ?
C48 H48 0.9300 . ?
C49 N7 1.338(7) . ?
C49 H49 0.9300 . ?
Co1 O7 1.872(5) . ?
Co1 O4 1.944(5) 4_666 ?
Co1 N5 1.981(5) . ?
Co1 N1 1.983(5) . ?
Co1 O3 2.383(6) 4_666 ?
Co1 C4 2.474(7) 4_666 ?
Co2 O5 1.914(4) 4_565 ?
Co2 N8 1.949(5) 1_444 ?
Co2 O1 1.980(4) . ?
Co2 N4 1.998(5) 1_545 ?
N4 Co2 1.998(5) 1_565 ?
N8 Co2 1.949(5) 1_666 ?
O3 Co1 2.383(6) 4_465 ?
O4 Co1 1.944(5) 4_465 ?
O5 Co2 1.914(4) 4_566 ?
O1W H1W 0.8203 . ?
O1W H2W 0.8205 . ?
O2W H3W 0.8203 . ?
O2W H4W 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 122.7(4) . . ?
O2 C1 C2 120.0(4) . . ?
O1 C1 C2 117.0(4) . . ?
C8 C2 C3 118.4(4) . . ?
C8 C2 C1 120.6(4) . . ?
C3 C2 C1 120.7(4) . . ?
C2 C3 C5 118.8(4) . . ?
C2 C3 C4 122.9(4) . . ?
C5 C3 C4 117.8(4) . . ?
O3 C4 O4 122.0(5) . . ?
O3 C4 C3 119.5(4) . . ?
O4 C4 C3 118.0(4) . . ?
O3 C4 Co1 71.3(3) . 4_465 ?
O4 C4 Co1 50.9(3) . 4_465 ?
C3 C4 Co1 165.0(3) . 4_465 ?
C6 C5 C3 123.3(5) . . ?
C6 C5 H5 118.3 . . ?
C3 C5 H5 118.3 . . ?
C5 C6 C7 117.5(4) . . ?
C5 C6 C16 119.4(5) . . ?
C7 C6 C16 122.9(4) . . ?
C6 C7 C8 119.0(4) . . ?
C6 C7 C9 120.7(4) . . ?
C8 C7 C9 120.3(4) . . ?
C2 C8 C7 122.8(5) . . ?
C2 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C10 C9 C14 120.2(4) . . ?
C10 C9 C7 120.7(4) . . ?
C14 C9 C7 119.1(4) . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.2(5) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 118.5(4) . . ?
C11 C12 C15 120.0(5) . . ?
C13 C12 C15 121.4(4) . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 119.9(5) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.1 . . ?
O8 C15 O7 124.6(5) . . ?
O8 C15 C12 120.7(5) . . ?
O7 C15 C12 114.7(4) . . ?
C21 C16 C17 118.6(4) . . ?
C21 C16 C6 120.5(4) . . ?
C17 C16 C6 120.9(4) . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 117.6(4) . . ?
C18 C19 C22 121.3(4) . . ?
C20 C19 C22 121.1(4) . . ?
C21 C20 C19 122.7(4) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.7 . . ?
C16 C21 C20 120.0(4) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
O5 C22 O6 122.1(4) . . ?
O5 C22 C19 116.3(4) . . ?
O6 C22 C19 121.3(4) . . ?
N1 C23 C24 110.3(7) . . ?
N1 C23 C25 38.4(3) . . ?
C24 C23 C25 71.9(5) . . ?
N1 C23 H23 124.9 . . ?
C24 C23 H23 124.9 . . ?
C25 C23 H23 163.0 . . ?
N2 C24 C23 107.1(7) . . ?
N2 C24 H24 126.5 . . ?
C23 C24 H24 126.4 . . ?
N1 C25 N2 115.0(6) . . ?
N1 C25 C23 38.5(3) . . ?
N2 C25 C23 76.5(4) . . ?
N1 C25 H25 122.5 . . ?
N2 C25 H25 122.5 . . ?
C23 C25 H25 161.0 . . ?
C27 C26 C117 122.8(4) . . ?
C27 C26 N2 117.6(4) . . ?
C117 C26 N2 119.5(5) . . ?
C26 C27 C28 122.7(4) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.7 . . ?
C29 C28 C27 114.7(4) . . ?
C29 C28 C32 124.4(4) . . ?
C27 C28 C32 120.9(4) . . ?
C28 C29 C30 122.4(4) . . ?
C28 C29 N3 119.6(4) . . ?
C30 C29 N3 118.0(4) . . ?
C117 C30 C29 122.6(4) . . ?
C117 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C117 C31 H31A 109.5 . . ?
C117 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C117 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.4 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N3 106.5(5) . . ?
C34 C33 H33 126.8 . . ?
N3 C33 H33 126.8 . . ?
C33 C34 N4 110.1(4) . . ?
C33 C34 H34 125.0 . . ?
N4 C34 H34 125.0 . . ?
N4 C35 N3 111.2(4) . . ?
N4 C35 H35 124.4 . . ?
N3 C35 H35 124.4 . . ?
N5 C36 C37 110.8(5) . . ?
N5 C36 H36 124.6 . . ?
C37 C36 H36 124.6 . . ?
C36 C37 N6 106.3(5) . . ?
C36 C37 H37 126.9 . . ?
N6 C37 H37 126.8 . . ?
N6 C38 N5 113.2(5) . . ?
N6 C38 H38 123.5 . . ?
N5 C38 H38 123.3 . . ?
C44 C39 C40 123.7(4) . . ?
C44 C39 N6 116.0(4) . . ?
C40 C39 N6 120.3(4) . . ?
C39 C40 C41 115.2(4) . . ?
C39 C40 C46 124.1(4) . . ?
C41 C40 C46 120.6(5) . . ?
C42 C41 C40 121.2(5) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 122.8(4) . . ?
C41 C42 N7 117.5(4) . . ?
C43 C42 N7 119.6(4) . . ?
C42 C43 C44 115.7(5) . . ?
C42 C43 C45 122.5(4) . . ?
C44 C43 C45 121.7(5) . . ?
C39 C44 C43 121.5(5) . . ?
C39 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.4 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C46 H46A 109.4 . . ?
C40 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C47 N8 114.4(5) . . ?
N7 C47 H47 122.8 . . ?
N8 C47 H47 122.8 . . ?
C49 C48 N8 111.0(5) . . ?
C49 C48 H48 124.5 . . ?
N8 C48 H48 124.5 . . ?
C48 C49 N7 105.9(6) . . ?
C48 C49 H49 127.1 . . ?
N7 C49 H49 127.0 . . ?
C30 C117 C26 114.8(4) . . ?
C30 C117 C31 120.9(5) . . ?
C26 C117 C31 124.2(4) . . ?
O7 Co1 O4 111.0(2) . 4_666 ?
O7 Co1 N5 104.4(2) . . ?
O4 Co1 N5 123.18(18) 4_666 . ?
O7 Co1 N1 93.4(2) . . ?
O4 Co1 N1 113.3(2) 4_666 . ?
N5 Co1 N1 107.2(2) . . ?
O7 Co1 O3 169.41(15) . 4_666 ?
O4 Co1 O3 59.18(18) 4_666 4_666 ?
N5 Co1 O3 85.33(19) . 4_666 ?
N1 Co1 O3 87.59(19) . 4_666 ?
O7 Co1 C4 140.96(18) . 4_666 ?
O4 Co1 C4 29.97(14) 4_666 4_666 ?
N5 Co1 C4 104.4(2) . 4_666 ?
N1 Co1 C4 102.63(19) . 4_666 ?
O3 Co1 C4 29.26(14) 4_666 4_666 ?
O5 Co2 N8 128.19(17) 4_565 1_444 ?
O5 Co2 O1 102.24(17) 4_565 . ?
N8 Co2 O1 110.76(18) 1_444 . ?
O5 Co2 N4 110.6(2) 4_565 1_545 ?
N8 Co2 N4 99.4(2) 1_444 1_545 ?
O1 Co2 N4 103.44(18) . 1_545 ?
C23 N1 C25 103.1(5) . . ?
C23 N1 Co1 129.2(4) . . ?
C25 N1 Co1 127.2(4) . . ?
C24 N2 C25 104.2(5) . . ?
C24 N2 C26 124.8(6) . . ?
C25 N2 C26 130.9(5) . . ?
C35 N3 C33 106.8(4) . . ?
C35 N3 C29 127.9(4) . . ?
C33 N3 C29 125.3(4) . . ?
C35 N4 C34 105.5(4) . . ?
C35 N4 Co2 126.9(3) . 1_565 ?
C34 N4 Co2 127.3(3) . 1_565 ?
C38 N5 C36 104.2(5) . . ?
C38 N5 Co1 125.6(4) . . ?
C36 N5 Co1 129.5(4) . . ?
C38 N6 C37 105.5(4) . . ?
C38 N6 C39 126.2(5) . . ?
C37 N6 C39 128.2(5) . . ?
C47 N7 C49 106.2(4) . . ?
C47 N7 C42 127.0(4) . . ?
C49 N7 C42 126.8(5) . . ?
C47 N8 C48 102.5(4) . . ?
C47 N8 Co2 130.0(4) . 1_666 ?
C48 N8 Co2 127.3(3) . 1_666 ?
C1 O1 Co2 102.5(3) . . ?
C4 O3 Co1 79.5(3) . 4_465 ?
C4 O4 Co1 99.1(3) . 4_465 ?
C22 O5 Co2 109.4(3) . 4_566 ?
C15 O7 Co1 129.3(3) . . ?
H1W O1W H2W 114.5 . . ?
H3W O2W H4W 114.6 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.093
_database_code_depnum_ccdc_archive 'CCDC 995911'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_z

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H26 Co N4 O8'
_chemical_formula_weight         749.58

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.3636(9)
_cell_length_b                   12.2034(11)
_cell_length_c                   14.0163(12)
_cell_angle_alpha                89.208(2)
_cell_angle_beta                 73.7390(10)
_cell_angle_gamma                75.8750(10)
_cell_volume                     1647.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2440
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.41

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             770
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7952
_exptl_absorpt_correction_T_max  0.9173
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8514
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5785
_reflns_number_gt                4449
_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)+(0.0720P)²+0.3473P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5785
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6797(3) 0.1935(3) 0.6279(2) 0.0321(7) Uani 1 1 d . . .
H1 H 0.7651 0.1503 0.5895 0.039 Uiso 1 1 calc R . .
C2 C 0.5219(3) 0.3313(3) 0.7234(3) 0.0448(9) Uani 1 1 d . . .
H2 H 0.4767 0.3982 0.7622 0.054 Uiso 1 1 calc R . .
C3 C 0.4653(4) 0.2493(3) 0.7040(3) 0.0509(10) Uani 1 1 d . . .
H3 H 0.3715 0.2511 0.7281 0.061 Uiso 1 1 calc R . .
C4 C 0.7666(3) 0.3534(3) 0.6709(2) 0.0325(7) Uani 1 1 d . . .
C5 C 0.7535(3) 0.4260(3) 0.7497(3) 0.0422(8) Uani 1 1 d . . .
H5 H 0.6768 0.4367 0.8056 0.051 Uiso 1 1 calc R . .
C6 C 0.8551(3) 0.4824(3) 0.7447(3) 0.0430(8) Uani 1 1 d . . .
H6 H 0.8453 0.5321 0.7975 0.052 Uiso 1 1 calc R . .
C7 C 0.9717(3) 0.4670(3) 0.6630(2) 0.0357(7) Uani 1 1 d . . .
C8 C 0.9818(4) 0.3924(3) 0.5845(2) 0.0402(8) Uani 1 1 d . . .
H8 H 1.0590 0.3800 0.5289 0.048 Uiso 1 1 calc R . .
C9 C 0.8798(3) 0.3373(3) 0.5882(2) 0.0401(8) Uani 1 1 d . . .
H9 H 0.8872 0.2893 0.5349 0.048 Uiso 1 1 calc R . .
C10 C 1.0812(3) 0.5266(3) 0.6563(2) 0.0364(8) Uani 1 1 d . . .
C11 C 1.0496(3) 0.6402(3) 0.6887(2) 0.0381(8) Uani 1 1 d . . .
H11 H 0.9574 0.6788 0.7168 0.046 Uiso 1 1 calc R . .
C12 C 1.1524(3) 0.6964(3) 0.6797(2) 0.0350(7) Uani 1 1 d . . .
H12 H 1.1291 0.7725 0.7007 0.042 Uiso 1 1 calc R . .
C13 C 1.2904(3) 0.6398(3) 0.6396(2) 0.0333(7) Uani 1 1 d . . .
C14 C 1.3253(3) 0.5274(3) 0.6071(3) 0.0432(9) Uani 1 1 d . . .
H14 H 1.4178 0.4892 0.5795 0.052 Uiso 1 1 calc R . .
C15 C 1.2195(4) 0.4714(3) 0.6161(3) 0.0453(9) Uani 1 1 d . . .
H15 H 1.2429 0.3955 0.5946 0.054 Uiso 1 1 calc R . .
C16 C 1.5339(4) 0.6498(3) 0.6288(3) 0.0545(10) Uani 1 1 d . . .
H16 H 1.5743 0.5735 0.6319 0.065 Uiso 1 1 calc R . .
C17 C 1.5964(4) 0.7351(3) 0.6206(3) 0.0496(10) Uani 1 1 d . . .
H17 H 1.6894 0.7267 0.6167 0.059 Uiso 1 1 calc R . .
C18 C 1.3861(3) 0.8086(3) 0.6257(2) 0.0374(8) Uani 1 1 d . . .
H18 H 1.3036 0.8608 0.6265 0.045 Uiso 1 1 calc R . .
C19 C 0.5186(4) -0.0643(3) 0.8233(2) 0.0365(8) Uani 1 1 d . . .
C20 C 0.4211(3) -0.0711(2) 0.9265(2) 0.0262(6) Uani 1 1 d . . .
C21 C 0.3054(3) 0.0194(3) 0.9552(2) 0.0288(7) Uani 1 1 d . . .
H21 H 0.2988 0.0785 0.9129 0.035 Uiso 1 1 calc R . .
C22 C 0.1982(3) 0.0283(2) 1.0429(2) 0.0253(6) Uani 1 1 d . . .
C23 C 0.2112(3) -0.0612(2) 1.1064(2) 0.0264(6) Uani 1 1 d . . .
C24 C 0.3281(3) -0.1508(3) 1.0796(2) 0.0287(7) Uani 1 1 d . . .
H24 H 0.3361 -0.2086 1.1232 0.034 Uiso 1 1 calc R . .
C25 C 0.4346(3) -0.1596(3) 0.9914(2) 0.0276(7) Uani 1 1 d . . .
C26 C 0.5482(3) -0.2674(3) 0.9769(3) 0.0395(8) Uani 1 1 d . . .
C27 C 0.0999(3) -0.0687(2) 1.1984(2) 0.0253(6) Uani 1 1 d . . .
C28 C 0.0733(3) -0.0019(3) 1.2849(2) 0.0298(7) Uani 1 1 d . . .
H28 H 0.1295 0.0461 1.2881 0.036 Uiso 1 1 calc R . .
C29 C -0.0378(3) -0.0074(2) 1.3663(2) 0.0285(7) Uani 1 1 d . . .
H29 H -0.0525 0.0345 1.4250 0.034 Uiso 1 1 calc R . .
C30 C -0.1264(3) -0.0735(3) 1.3620(2) 0.0284(7) Uani 1 1 d . . .
C31 C -0.0972(3) -0.1432(3) 1.2768(2) 0.0342(7) Uani 1 1 d . . .
H31 H -0.1544 -0.1901 1.2731 0.041 Uiso 1 1 calc R . .
C32 C 0.0174(3) -0.1422(3) 1.1977(2) 0.0352(7) Uani 1 1 d . . .
H32 H 0.0396 -0.1922 1.1427 0.042 Uiso 1 1 calc R . .
C33 C -0.2597(3) -0.0639(2) 1.4424(2) 0.0313(7) Uani 1 1 d . . .
C34 C 0.0753(3) 0.1280(2) 1.0590(2) 0.0280(7) Uani 1 1 d . . .
C35 C 0.0956(3) 0.2333(3) 1.0286(3) 0.0400(8) Uani 1 1 d . . .
H35 H 0.1855 0.2417 1.0037 0.048 Uiso 1 1 calc R . .
C36 C -0.0152(3) 0.3249(3) 1.0348(3) 0.0430(9) Uani 1 1 d . . .
H36 H 0.0007 0.3941 1.0129 0.052 Uiso 1 1 calc R . .
C37 C -0.1495(3) 0.3151(3) 1.0731(2) 0.0354(7) Uani 1 1 d . . .
C38 C -0.1714(3) 0.2106(3) 1.1043(2) 0.0337(7) Uani 1 1 d . . .
H38 H -0.2614 0.2029 1.1306 0.040 Uiso 1 1 calc R . .
C39 C -0.0600(3) 0.1182(3) 1.0963(2) 0.0302(7) Uani 1 1 d . . .
H39 H -0.0761 0.0486 1.1162 0.036 Uiso 1 1 calc R . .
C40 C -0.2723(4) 0.4130(3) 1.0829(3) 0.0449(9) Uani 1 1 d . . .
Co1 Co 0.53572(4) -0.00003(3) 0.62222(3) 0.02748(15) Uani 1 1 d . . .
N1 N 0.5636(3) 0.1626(2) 0.64402(19) 0.0352(6) Uani 1 1 d . . .
N2 N 0.6615(3) 0.2952(2) 0.67339(19) 0.0313(6) Uani 1 1 d . . .
N3 N 1.3991(3) 0.6974(2) 0.63160(19) 0.0338(6) Uani 1 1 d . . .
N4 N 1.5041(3) 0.8362(2) 0.61873(19) 0.0345(6) Uani 1 1 d . . .
O1 O 0.6391(2) -0.1270(2) 0.79495(18) 0.0550(7) Uani 1 1 d . . .
O2 O 0.4683(3) 0.0066(2) 0.77049(16) 0.0571(7) Uani 1 1 d . . .
O3 O 0.6548(2) -0.2864(2) 0.89922(19) 0.0578(7) Uani 1 1 d . . .
H3A H 0.6532 -0.2295 0.8674 0.087 Uiso 1 1 calc R . .
O4 O 0.5396(3) -0.3359(2) 1.0401(2) 0.0707(9) Uani 1 1 d . . .
O5 O -0.2430(3) 0.4957(2) 1.0270(2) 0.0738(10) Uani 1 1 d . . .
H5A H -0.3117 0.5493 1.0383 0.111 Uiso 1 1 calc R . .
O6 O -0.3871(3) 0.4144(2) 1.1376(2) 0.0640(8) Uani 1 1 d . . .
O7 O -0.3618(2) -0.0754(2) 1.41685(19) 0.0482(6) Uani 1 1 d . . .
O8 O -0.2655(2) -0.0392(2) 1.53021(16) 0.0441(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.307(4) . ?
C1 N2 1.350(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.342(5) . ?
C2 N2 1.381(4) . ?
C2 H2 0.9300 . ?
C3 N1 1.373(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(4) . ?
C4 C9 1.375(4) . ?
C4 N2 1.431(4) . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.402(4) . ?
C7 C10 1.473(4) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.382(5) . ?
C10 C11 1.396(4) . ?
C11 C12 1.379(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(4) . ?
C13 N3 1.445(4) . ?
C14 C15 1.404(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.341(5) . ?
C16 N3 1.365(4) . ?
C16 H16 0.9300 . ?
C17 N4 1.369(4) . ?
C17 H17 0.9300 . ?
C18 N4 1.323(4) . ?
C18 N3 1.335(4) . ?
C18 H18 0.9300 . ?
C19 O2 1.244(4) . ?
C19 O1 1.251(4) . ?
C19 C20 1.529(4) . ?
C20 C21 1.384(4) . ?
C20 C25 1.409(4) . ?
C21 C22 1.392(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.403(4) . ?
C22 C34 1.499(4) . ?
C23 C24 1.384(4) . ?
C23 C27 1.490(4) . ?
C24 C25 1.393(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.508(4) . ?
C26 O4 1.209(4) . ?
C26 O3 1.291(4) . ?
C27 C32 1.384(4) . ?
C27 C28 1.393(4) . ?
C28 C29 1.390(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.376(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(4) . ?
C30 C33 1.499(4) . ?
C31 C32 1.381(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 O7 1.246(4) . ?
C33 O8 1.252(4) . ?
C34 C39 1.387(4) . ?
C34 C35 1.393(4) . ?
C35 C36 1.378(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.378(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.393(4) . ?
C37 C40 1.493(4) . ?
C38 C39 1.382(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 O6 1.218(4) . ?
C40 O5 1.312(4) . ?
Co1 O2 1.994(2) . ?
Co1 O7 2.031(2) 2_557 ?
Co1 O8 2.045(2) 1_654 ?
Co1 N4 2.106(3) 1_445 ?
Co1 N1 2.112(3) . ?
N4 Co1 2.106(3) 1_665 ?
O3 H3A 0.8200 . ?
O5 H5A 0.8200 . ?
O7 Co1 2.031(2) 2_557 ?
O8 Co1 2.045(2) 1_456 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 112.3(3) . . ?
N1 C1 H1 123.8 . . ?
N2 C1 H1 123.8 . . ?
C3 C2 N2 105.4(3) . . ?
C3 C2 H2 127.3 . . ?
N2 C2 H2 127.3 . . ?
C2 C3 N1 111.3(3) . . ?
C2 C3 H3 124.4 . . ?
N1 C3 H3 124.4 . . ?
C5 C4 C9 120.5(3) . . ?
C5 C4 N2 120.5(3) . . ?
C9 C4 N2 119.0(3) . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 121.7(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 117.4(3) . . ?
C8 C7 C10 120.1(3) . . ?
C6 C7 C10 122.5(3) . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 119.8(3) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C15 C10 C11 117.9(3) . . ?
C15 C10 C7 120.6(3) . . ?
C11 C10 C7 121.6(3) . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 N3 119.4(3) . . ?
C12 C13 N3 120.5(3) . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C10 C15 C14 121.5(3) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 N3 106.4(3) . . ?
C17 C16 H16 126.8 . . ?
N3 C16 H16 126.8 . . ?
C16 C17 N4 110.5(3) . . ?
C16 C17 H17 124.8 . . ?
N4 C17 H17 124.8 . . ?
N4 C18 N3 112.2(3) . . ?
N4 C18 H18 123.9 . . ?
N3 C18 H18 123.9 . . ?
O2 C19 O1 123.3(3) . . ?
O2 C19 C20 114.9(3) . . ?
O1 C19 C20 121.8(3) . . ?
C21 C20 C25 118.2(3) . . ?
C21 C20 C19 114.5(3) . . ?
C25 C20 C19 127.2(3) . . ?
C20 C21 C22 124.7(3) . . ?
C20 C21 H21 117.6 . . ?
C22 C21 H21 117.6 . . ?
C21 C22 C23 116.7(3) . . ?
C21 C22 C34 117.8(3) . . ?
C23 C22 C34 125.4(2) . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 C27 117.7(3) . . ?
C22 C23 C27 123.0(2) . . ?
C23 C24 C25 123.9(3) . . ?
C23 C24 H24 118.0 . . ?
C25 C24 H24 118.0 . . ?
C24 C25 C20 117.3(3) . . ?
C24 C25 C26 114.1(3) . . ?
C20 C25 C26 128.6(3) . . ?
O4 C26 O3 119.9(3) . . ?
O4 C26 C25 119.1(3) . . ?
O3 C26 C25 121.0(3) . . ?
C32 C27 C28 118.6(3) . . ?
C32 C27 C23 119.2(3) . . ?
C28 C27 C23 122.2(3) . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C28 121.5(3) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 118.9(3) . . ?
C29 C30 C33 121.4(3) . . ?
C31 C30 C33 119.4(3) . . ?
C30 C31 C32 119.5(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C27 C32 C31 121.6(3) . . ?
C27 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
O7 C33 O8 123.4(3) . . ?
O7 C33 C30 117.4(3) . . ?
O8 C33 C30 119.1(3) . . ?
C39 C34 C35 118.1(3) . . ?
C39 C34 C22 122.4(3) . . ?
C35 C34 C22 119.4(3) . . ?
C36 C35 C34 121.1(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 118.9(3) . . ?
C36 C37 C40 122.2(3) . . ?
C38 C37 C40 118.9(3) . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C34 120.9(3) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
O6 C40 O5 124.3(3) . . ?
O6 C40 C37 122.7(3) . . ?
O5 C40 C37 113.0(3) . . ?
O2 Co1 O7 103.03(11) . 2_557 ?
O2 Co1 O8 129.58(11) . 1_654 ?
O7 Co1 O8 126.17(10) 2_557 1_654 ?
O2 Co1 N4 89.15(10) . 1_445 ?
O7 Co1 N4 94.38(10) 2_557 1_445 ?
O8 Co1 N4 96.64(10) 1_654 1_445 ?
O2 Co1 N1 84.20(10) . . ?
O7 Co1 N1 88.37(10) 2_557 . ?
O8 Co1 N1 86.67(9) 1_654 . ?
N4 Co1 N1 173.23(10) 1_445 . ?
C1 N1 C3 104.5(3) . . ?
C1 N1 Co1 128.4(2) . . ?
C3 N1 Co1 124.8(2) . . ?
C1 N2 C2 106.4(3) . . ?
C1 N2 C4 126.6(3) . . ?
C2 N2 C4 126.9(3) . . ?
C18 N3 C16 106.6(3) . . ?
C18 N3 C13 126.1(3) . . ?
C16 N3 C13 127.3(3) . . ?
C18 N4 C17 104.3(3) . . ?
C18 N4 Co1 127.5(2) . 1_665 ?
C17 N4 Co1 127.8(2) . 1_665 ?
C19 O2 Co1 124.3(2) . . ?
C26 O3 H3A 109.5 . . ?
C40 O5 H5A 109.5 . . ?
C33 O7 Co1 147.6(2) . 2_557 ?
C33 O8 Co1 112.4(2) . 1_456 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 995912'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_z

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H38 Co2 N8 O8'
_chemical_formula_weight         1092.82

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
_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                   33.6935(18)
_cell_length_b                   11.1225(6)
_cell_length_c                   27.5859(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.0270(10)
_cell_angle_gamma                90.00
_cell_volume                     9442.2(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3468
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      23.12

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4480
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7790
_exptl_absorpt_correction_T_max  0.8798
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23757
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8306
_reflns_number_gt                5851
_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)+(0.0650P)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         8306
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.63076(10) 0.4576(3) 0.56093(14) 0.0313(8) Uani 1 1 d . . .
H1 H 0.6372 0.5263 0.5464 0.038 Uiso 1 1 calc R . .
C2 C 0.59769(11) 0.3297(3) 0.58817(16) 0.0428(10) Uani 1 1 d . . .
H2 H 0.5765 0.2922 0.5963 0.051 Uiso 1 1 calc R . .
C3 C 0.63745(12) 0.2833(3) 0.59822(16) 0.0446(11) Uani 1 1 d . . .
H3 H 0.6483 0.2096 0.6139 0.053 Uiso 1 1 calc R . .
C4 C 0.70026(10) 0.3555(3) 0.58005(13) 0.0307(8) Uani 1 1 d . . .
C5 C 0.71484(12) 0.2458(3) 0.57198(16) 0.0431(10) Uani 1 1 d . . .
H5 H 0.6981 0.1773 0.5687 0.052 Uiso 1 1 calc R . .
C6 C 0.75459(12) 0.2370(3) 0.56865(16) 0.0438(10) Uani 1 1 d . . .
H6 H 0.7643 0.1617 0.5635 0.053 Uiso 1 1 calc R . .
C7 C 0.78054(10) 0.3364(3) 0.57265(13) 0.0280(8) Uani 1 1 d . . .
C8 C 0.76571(11) 0.4460(3) 0.58268(15) 0.0399(9) Uani 1 1 d . . .
H8 H 0.7829 0.5142 0.5872 0.048 Uiso 1 1 calc R . .
C9 C 0.72579(11) 0.4565(3) 0.58616(15) 0.0404(10) Uani 1 1 d . . .
H9 H 0.7163 0.5310 0.5926 0.048 Uiso 1 1 calc R . .
C10 C 0.82187(10) 0.3257(3) 0.56593(13) 0.0271(8) Uani 1 1 d . . .
C11 C 0.83933(12) 0.2140(3) 0.56364(15) 0.0389(9) Uani 1 1 d . . .
H11 H 0.8247 0.1453 0.5666 0.047 Uiso 1 1 calc R . .
C12 C 0.87779(11) 0.2012(3) 0.55704(14) 0.0362(9) Uani 1 1 d . . .
H12 H 0.8891 0.1252 0.5566 0.043 Uiso 1 1 calc R . .
C13 C 0.89908(10) 0.3020(3) 0.55119(13) 0.0263(8) Uani 1 1 d . . .
C14 C 0.88290(11) 0.4144(3) 0.55298(15) 0.0351(9) Uani 1 1 d . . .
H14 H 0.8974 0.4826 0.5493 0.042 Uiso 1 1 calc R . .
C15 C 0.84464(11) 0.4250(3) 0.56040(14) 0.0354(9) Uani 1 1 d . . .
H15 H 0.8339 0.5015 0.5617 0.042 Uiso 1 1 calc R . .
C16 C 0.95830(11) 0.3723(3) 0.52494(14) 0.0355(9) Uani 1 1 d . . .
H16 H 0.9489 0.4505 0.5146 0.043 Uiso 1 1 calc R . .
C17 C 0.99409(11) 0.3195(3) 0.52429(14) 0.0322(8) Uani 1 1 d . . .
H17 H 1.0137 0.3564 0.5131 0.039 Uiso 1 1 calc R . .
C18 C 0.96312(10) 0.1888(3) 0.55375(13) 0.0296(8) Uani 1 1 d . . .
H18 H 0.9568 0.1178 0.5669 0.036 Uiso 1 1 calc R . .
C19 C 0.2828(2) 1.1580(8) 0.7715(2) 0.114(3) Uani 1 1 d . . .
H19 H 0.2927 1.2325 0.7659 0.137 Uiso 1 1 calc R . .
C20 C 0.2473(3) 1.0185(11) 0.7897(4) 0.171(5) Uani 1 1 d . . .
H20 H 0.2272 0.9794 0.7994 0.205 Uiso 1 1 calc R . .
C21 C 0.2764(2) 0.9640(9) 0.7766(3) 0.165(4) Uani 1 1 d . . .
H21 H 0.2802 0.8814 0.7757 0.198 Uiso 1 1 calc R . .
C22 C 0.33461(15) 1.0341(7) 0.74789(19) 0.0741(17) Uani 1 1 d . . .
C23 C 0.33567(15) 0.9322(6) 0.7196(2) 0.0781(17) Uani 1 1 d . . .
H23 H 0.3144 0.8734 0.7121 0.094 Uiso 1 1 calc R . .
C24 C 0.36897(14) 0.9191(5) 0.70243(17) 0.0665(14) Uani 1 1 d . . .
H24 H 0.3697 0.8508 0.6834 0.080 Uiso 1 1 calc R . .
C25 C 0.40085(13) 1.0050(5) 0.71299(15) 0.0508(11) Uani 1 1 d . . .
C26 C 0.39918(14) 1.1037(5) 0.74226(16) 0.0579(13) Uani 1 1 d . . .
H26 H 0.4208 1.1617 0.7504 0.070 Uiso 1 1 calc R . .
C27 C 0.36645(16) 1.1202(5) 0.76010(18) 0.0700(15) Uani 1 1 d . . .
H27 H 0.3661 1.1877 0.7798 0.084 Uiso 1 1 calc R . .
C28 C 0.43599(12) 0.9928(4) 0.69377(14) 0.0428(10) Uani 1 1 d . . .
C29 C 0.45366(13) 0.8826(4) 0.69021(15) 0.0453(10) Uani 1 1 d . . .
H29 H 0.4429 0.8132 0.6994 0.054 Uiso 1 1 calc R . .
C30 C 0.48720(12) 0.8732(4) 0.67309(14) 0.0421(10) Uani 1 1 d . . .
H30 H 0.4985 0.7981 0.6707 0.051 Uiso 1 1 calc R . .
C31 C 0.50363(12) 0.9757(3) 0.65966(13) 0.0333(8) Uani 1 1 d . . .
C32 C 0.48616(13) 1.0858(4) 0.66190(15) 0.0462(10) Uani 1 1 d . . .
H32 H 0.4968 1.1550 0.6525 0.055 Uiso 1 1 calc R . .
C33 C 0.45242(14) 1.0929(4) 0.67827(15) 0.0492(11) Uani 1 1 d . . .
H33 H 0.4403 1.1678 0.6789 0.059 Uiso 1 1 calc R . .
C34 C 0.56730(12) 0.8769(3) 0.65426(14) 0.0370(9) Uani 1 1 d . . .
H34 H 0.5675 0.8103 0.6748 0.044 Uiso 1 1 calc R . .
C35 C 0.54908(13) 1.0473(3) 0.61226(15) 0.0426(10) Uani 1 1 d . . .
H35 H 0.5351 1.1196 0.5986 0.051 Uiso 1 1 calc R . .
C36 C 0.58309(13) 1.0011(3) 0.60538(15) 0.0423(10) Uani 1 1 d . . .
H36 H 0.5966 1.0363 0.5854 0.051 Uiso 1 1 calc R . .
C37 C 0.51424(10) 0.6217(3) 0.42516(13) 0.0241(7) Uani 1 1 d . . .
C38 C 0.55821(9) 0.6269(3) 0.42277(12) 0.0212(7) Uani 1 1 d . . .
C39 C 0.59297(10) 0.6864(3) 0.46082(12) 0.0217(7) Uani 1 1 d . . .
C40 C 0.58623(10) 0.7563(3) 0.50355(13) 0.0239(7) Uani 1 1 d . . .
C41 C 0.63236(10) 0.6940(3) 0.45590(12) 0.0264(8) Uani 1 1 d . . .
H41 H 0.6558 0.7319 0.4824 0.032 Uiso 1 1 calc R . .
C42 C 0.63751(10) 0.6457(3) 0.41201(12) 0.0228(7) Uani 1 1 d . . .
C43 C 0.60158(10) 0.5907(3) 0.37157(12) 0.0237(7) Uani 1 1 d . . .
C44 C 0.56316(10) 0.5819(3) 0.37861(12) 0.0254(8) Uani 1 1 d . . .
H44 H 0.5395 0.5439 0.3524 0.030 Uiso 1 1 calc R . .
C45 C 0.60198(10) 0.5441(3) 0.32044(12) 0.0251(8) Uani 1 1 d . . .
C46 C 0.63439(11) 0.4751(4) 0.31725(13) 0.0365(9) Uani 1 1 d . . .
H46 H 0.6583 0.4557 0.3482 0.044 Uiso 1 1 calc R . .
C47 C 0.63242(11) 0.4333(3) 0.26908(13) 0.0363(9) Uani 1 1 d . . .
H47 H 0.6549 0.3866 0.2680 0.044 Uiso 1 1 calc R . .
C48 C 0.59741(10) 0.4604(3) 0.22284(12) 0.0268(8) Uani 1 1 d . . .
C49 C 0.56445(11) 0.5317(4) 0.22506(13) 0.0373(9) Uani 1 1 d . . .
H49 H 0.5407 0.5520 0.1940 0.045 Uiso 1 1 calc R . .
C50 C 0.56690(11) 0.5728(3) 0.27360(13) 0.0360(9) Uani 1 1 d . . .
H50 H 0.5446 0.6204 0.2748 0.043 Uiso 1 1 calc R . .
C51 C 0.59439(11) 0.4135(3) 0.17012(13) 0.0283(8) Uani 1 1 d . . .
C52 C 0.68092(10) 0.6598(3) 0.40935(12) 0.0240(7) Uani 1 1 d . . .
C53 C 0.68555(11) 0.7283(4) 0.37028(14) 0.0393(10) Uani 1 1 d . . .
H53 H 0.6615 0.7679 0.3456 0.047 Uiso 1 1 calc R . .
C54 C 0.72527(11) 0.7387(4) 0.36741(14) 0.0378(9) Uani 1 1 d . . .
H54 H 0.7280 0.7871 0.3414 0.045 Uiso 1 1 calc R . .
C55 C 0.76104(11) 0.6779(3) 0.40280(13) 0.0324(8) Uani 1 1 d . . .
C56 C 0.75692(11) 0.6115(3) 0.44269(14) 0.0376(9) Uani 1 1 d . . .
H56 H 0.7809 0.5717 0.4673 0.045 Uiso 1 1 calc R . .
C57 C 0.71695(11) 0.6037(3) 0.44626(13) 0.0341(9) Uani 1 1 d . . .
H57 H 0.7146 0.5604 0.4738 0.041 Uiso 1 1 calc R . .
C58 C 0.80386(11) 0.6862(4) 0.39831(15) 0.0398(10) Uani 1 1 d . . .
Co1 Co 0.542589(12) 0.56548(4) 0.548682(16) 0.01977(13) Uani 1 1 d . . .
Co2 Co 0.629763(14) 0.75970(4) 0.618376(17) 0.02759(14) Uani 1 1 d . . .
N1 N 0.59320(8) 0.4396(2) 0.56426(11) 0.0267(6) Uani 1 1 d . . .
N2 N 0.65854(8) 0.3661(3) 0.58076(11) 0.0297(7) Uani 1 1 d . . .
N3 N 0.93856(8) 0.2884(2) 0.54383(10) 0.0242(6) Uani 1 1 d . . .
N4 N 0.99754(8) 0.2037(2) 0.54254(10) 0.0246(6) Uani 1 1 d . . .
N5 N 0.59519(10) 0.8934(3) 0.63239(11) 0.0355(7) Uani 1 1 d . . .
N6 N 0.53865(9) 0.9669(3) 0.64351(11) 0.0341(7) Uani 1 1 d . . .
N7 N 0.29967(14) 1.0492(6) 0.76459(18) 0.0982(18) Uani 1 1 d . . .
N8 N 0.25104(19) 1.1435(8) 0.7870(2) 0.143(3) Uani 1 1 d . . .
O1 O 0.59041(7) 0.6969(2) 0.54617(8) 0.0257(5) Uani 1 1 d . . .
O2 O 0.57615(8) 0.8614(2) 0.49562(10) 0.0409(7) Uani 1 1 d . . .
O3 O 0.51095(6) 0.55892(19) 0.46284(8) 0.0241(5) Uani 1 1 d . . .
O4 O 0.48422(7) 0.6751(2) 0.39003(9) 0.0361(6) Uani 1 1 d . . .
O5 O 0.83349(9) 0.6151(3) 0.42280(12) 0.0611(9) Uani 1 1 d . . .
O6 O 0.80884(8) 0.7682(3) 0.36964(11) 0.0522(8) Uani 1 1 d . . .
O7 O 0.62700(7) 0.3590(2) 0.17022(9) 0.0390(6) Uani 1 1 d . . .
O8 O 0.55880(7) 0.4284(2) 0.13019(9) 0.0316(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.321(4) . ?
C1 N2 1.339(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.354(5) . ?
C2 N1 1.369(4) . ?
C2 H2 0.9300 . ?
C3 N2 1.365(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(5) . ?
C4 C9 1.382(5) . ?
C4 N2 1.419(4) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(5) . ?
C7 C10 1.482(4) . ?
C8 C9 1.392(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.387(5) . ?
C10 C15 1.388(5) . ?
C11 C12 1.387(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(5) . ?
C13 N3 1.433(4) . ?
C14 C15 1.390(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.348(4) . ?
C16 N3 1.366(4) . ?
C16 H16 0.9300 . ?
C17 N4 1.370(4) . ?
C17 H17 0.9300 . ?
C18 N4 1.327(4) . ?
C18 N3 1.342(4) . ?
C18 H18 0.9300 . ?
C19 N8 1.313(7) . ?
C19 N7 1.384(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.322(10) . ?
C20 N8 1.401(12) . ?
C20 H20 0.9300 . ?
C21 N7 1.354(8) . ?
C21 H21 0.9300 . ?
C22 C27 1.373(7) . ?
C22 C23 1.385(7) . ?
C22 N7 1.438(6) . ?
C23 C24 1.391(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(6) . ?
C25 C28 1.488(5) . ?
C26 C27 1.391(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.386(5) . ?
C28 C29 1.384(5) . ?
C29 C30 1.395(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.371(5) . ?
C31 N6 1.424(4) . ?
C32 C33 1.386(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 N5 1.320(4) . ?
C34 N6 1.338(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.338(5) . ?
C35 N6 1.383(4) . ?
C35 H35 0.9300 . ?
C36 N5 1.383(5) . ?
C36 H36 0.9300 . ?
C37 O4 1.231(4) . ?
C37 O3 1.294(4) . ?
C37 C38 1.511(4) . ?
C38 C39 1.382(4) . ?
C38 C44 1.388(4) . ?
C39 C41 1.391(4) . ?
C39 C40 1.504(4) . ?
C40 O2 1.213(4) . ?
C40 O1 1.305(4) . ?
C41 C42 1.398(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.409(4) . ?
C42 C52 1.502(4) . ?
C43 C44 1.389(4) . ?
C43 C45 1.508(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.367(4) . ?
C45 C50 1.387(5) . ?
C46 C47 1.384(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.373(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.387(5) . ?
C48 C51 1.509(4) . ?
C49 C50 1.385(5) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 O7 1.254(4) . ?
C51 O8 1.266(4) . ?
C52 C57 1.376(5) . ?
C52 C53 1.379(5) . ?
C53 C54 1.377(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.380(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.379(5) . ?
C55 C58 1.500(5) . ?
C56 C57 1.392(5) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 O5 1.237(5) . ?
C58 O6 1.262(5) . ?
Co1 O8 2.088(2) 6_566 ?
Co1 N1 2.111(3) . ?
Co1 N4 2.118(3) 3_455 ?
Co1 O3 2.166(2) . ?
Co1 O3 2.192(2) 5_666 ?
Co1 O1 2.197(2) . ?
Co2 O7 1.976(2) 6_566 ?
Co2 O6 1.982(3) 7_666 ?
Co2 O1 2.016(2) . ?
Co2 N5 2.021(3) . ?
N4 Co1 2.118(3) 3_545 ?
O3 Co1 2.192(2) 5_666 ?
O6 Co2 1.982(3) 7_666 ?
O7 Co2 1.976(2) 6_565 ?
O8 Co1 2.088(2) 6_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 112.8(3) . . ?
N1 C1 H1 123.6 . . ?
N2 C1 H1 123.6 . . ?
C3 C2 N1 110.2(3) . . ?
C3 C2 H2 124.9 . . ?
N1 C2 H2 124.9 . . ?
C2 C3 N2 106.5(3) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C5 C4 C9 119.9(3) . . ?
C5 C4 N2 120.0(3) . . ?
C9 C4 N2 120.1(3) . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 122.4(4) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 116.7(3) . . ?
C8 C7 C10 121.9(3) . . ?
C6 C7 C10 121.4(3) . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 119.6(3) . . ?
C4 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C15 116.4(3) . . ?
C11 C10 C7 121.0(3) . . ?
C15 C10 C7 122.6(3) . . ?
C10 C11 C12 122.3(3) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 N3 120.4(3) . . ?
C12 C13 N3 119.3(3) . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C10 122.4(3) . . ?
C14 C15 H15 118.8 . . ?
C10 C15 H15 118.8 . . ?
C17 C16 N3 106.5(3) . . ?
C17 C16 H16 126.7 . . ?
N3 C16 H16 126.7 . . ?
C16 C17 N4 110.3(3) . . ?
C16 C17 H17 124.8 . . ?
N4 C17 H17 124.8 . . ?
N4 C18 N3 112.0(3) . . ?
N4 C18 H18 124.0 . . ?
N3 C18 H18 124.0 . . ?
N8 C19 N7 111.9(8) . . ?
N8 C19 H19 124.1 . . ?
N7 C19 H19 124.1 . . ?
C21 C20 N8 110.3(7) . . ?
C21 C20 H20 124.8 . . ?
N8 C20 H20 124.8 . . ?
C20 C21 N7 108.3(9) . . ?
C20 C21 H21 125.8 . . ?
N7 C21 H21 125.8 . . ?
C27 C22 C23 120.8(5) . . ?
C27 C22 N7 120.0(6) . . ?
C23 C22 N7 119.2(6) . . ?
C22 C23 C24 119.1(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 121.5(5) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C24 117.5(4) . . ?
C26 C25 C28 120.7(4) . . ?
C24 C25 C28 121.8(4) . . ?
C25 C26 C27 122.7(5) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C22 C27 C26 118.3(5) . . ?
C22 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C33 C28 C29 116.9(4) . . ?
C33 C28 C25 120.8(4) . . ?
C29 C28 C25 122.3(4) . . ?
C28 C29 C30 121.5(4) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 N6 120.0(3) . . ?
C30 C31 N6 120.0(3) . . ?
C31 C32 C33 119.3(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 122.6(4) . . ?
C28 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
N5 C34 N6 112.2(3) . . ?
N5 C34 H34 123.9 . . ?
N6 C34 H34 123.9 . . ?
C36 C35 N6 106.9(3) . . ?
C36 C35 H35 126.6 . . ?
N6 C35 H35 126.6 . . ?
C35 C36 N5 109.8(3) . . ?
C35 C36 H36 125.1 . . ?
N5 C36 H36 125.1 . . ?
O4 C37 O3 125.5(3) . . ?
O4 C37 C38 117.0(3) . . ?
O3 C37 C38 117.5(3) . . ?
C39 C38 C44 118.1(3) . . ?
C39 C38 C37 121.9(3) . . ?
C44 C38 C37 119.6(3) . . ?
C38 C39 C41 120.1(3) . . ?
C38 C39 C40 119.4(3) . . ?
C41 C39 C40 120.0(3) . . ?
O2 C40 O1 124.8(3) . . ?
O2 C40 C39 118.5(3) . . ?
O1 C40 C39 116.7(3) . . ?
C39 C41 C42 121.4(3) . . ?
C39 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C43 118.9(3) . . ?
C41 C42 C52 117.9(3) . . ?
C43 C42 C52 123.1(3) . . ?
C44 C43 C42 118.0(3) . . ?
C44 C43 C45 118.1(3) . . ?
C42 C43 C45 123.9(3) . . ?
C38 C44 C43 123.3(3) . . ?
C38 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
C46 C45 C50 118.0(3) . . ?
C46 C45 C43 124.4(3) . . ?
C50 C45 C43 117.6(3) . . ?
C45 C46 C47 121.6(3) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C48 C47 C46 120.4(3) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 119.0(3) . . ?
C47 C48 C51 121.0(3) . . ?
C49 C48 C51 120.0(3) . . ?
C50 C49 C48 119.9(3) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C45 121.2(3) . . ?
C49 C50 H50 119.4 . . ?
C45 C50 H50 119.4 . . ?
O7 C51 O8 125.7(3) . . ?
O7 C51 C48 116.7(3) . . ?
O8 C51 C48 117.5(3) . . ?
C57 C52 C53 118.8(3) . . ?
C57 C52 C42 120.0(3) . . ?
C53 C52 C42 121.2(3) . . ?
C52 C53 C54 120.9(3) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C55 C54 C53 120.5(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 119.0(3) . . ?
C54 C55 C58 120.2(3) . . ?
C56 C55 C58 120.8(3) . . ?
C55 C56 C57 120.3(3) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C56 120.5(3) . . ?
C52 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
O5 C58 O6 121.4(3) . . ?
O5 C58 C55 120.3(4) . . ?
O6 C58 C55 118.3(4) . . ?
O8 Co1 N1 88.11(10) 6_566 . ?
O8 Co1 N4 85.82(9) 6_566 3_455 ?
N1 Co1 N4 172.23(10) . 3_455 ?
O8 Co1 O3 167.12(8) 6_566 . ?
N1 Co1 O3 101.38(9) . . ?
N4 Co1 O3 85.37(9) 3_455 . ?
O8 Co1 O3 90.90(8) 6_566 5_666 ?
N1 Co1 O3 99.20(9) . 5_666 ?
N4 Co1 O3 85.76(9) 3_455 5_666 ?
O3 Co1 O3 79.08(8) . 5_666 ?
O8 Co1 O1 97.97(8) 6_566 . ?
N1 Co1 O1 84.58(9) . . ?
N4 Co1 O1 91.45(9) 3_455 . ?
O3 Co1 O1 91.64(8) . . ?
O3 Co1 O1 170.49(8) 5_666 . ?
O7 Co2 O6 97.37(11) 6_566 7_666 ?
O7 Co2 O1 106.13(10) 6_566 . ?
O6 Co2 O1 109.43(10) 7_666 . ?
O7 Co2 N5 98.76(11) 6_566 . ?
O6 Co2 N5 136.63(13) 7_666 . ?
O1 Co2 N5 104.21(10) . . ?
C1 N1 C2 104.3(3) . . ?
C1 N1 Co1 127.1(2) . . ?
C2 N1 Co1 127.8(2) . . ?
C1 N2 C3 106.2(3) . . ?
C1 N2 C4 126.1(3) . . ?
C3 N2 C4 127.6(3) . . ?
C18 N3 C16 106.6(3) . . ?
C18 N3 C13 126.1(3) . . ?
C16 N3 C13 127.3(3) . . ?
C18 N4 C17 104.6(3) . . ?
C18 N4 Co1 123.8(2) . 3_545 ?
C17 N4 Co1 131.5(2) . 3_545 ?
C34 N5 C36 105.0(3) . . ?
C34 N5 Co2 123.9(3) . . ?
C36 N5 Co2 127.0(2) . . ?
C34 N6 C35 106.2(3) . . ?
C34 N6 C31 126.6(3) . . ?
C35 N6 C31 127.2(3) . . ?
C21 N7 C19 105.5(5) . . ?
C21 N7 C22 128.9(7) . . ?
C19 N7 C22 125.6(6) . . ?
C19 N8 C20 104.0(7) . . ?
C40 O1 Co2 120.1(2) . . ?
C40 O1 Co1 123.61(19) . . ?
Co2 O1 Co1 113.27(9) . . ?
C37 O3 Co1 134.0(2) . . ?
C37 O3 Co1 123.98(19) . 5_666 ?
Co1 O3 Co1 100.92(8) . 5_666 ?
C58 O6 Co2 100.3(2) . 7_666 ?
C51 O7 Co2 128.4(2) . 6_565 ?
C51 O8 Co1 132.9(2) . 6_565 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 995913'
