# 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
#  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_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C155 H111 Co10 N9 O43'
_chemical_formula_weight         3376.83

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   P21/c

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

_cell_length_a                   18.7481(18)
_cell_length_b                   20.0714(19)
_cell_length_c                   32.865(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5350(10)
_cell_angle_gamma                90.00
_cell_volume                     12230(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      3.369
_cell_measurement_theta_max      26.428

_exptl_crystal_description       block
_exptl_crystal_colour            Pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3436
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8707
_exptl_absorpt_correction_T_max  0.9007
_exptl_absorpt_process_details   sadabs

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            82996
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.02
_reflns_number_total             21561
_reflns_number_gt                14079
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1427P)²+17.9447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21561
_refine_ls_number_parameters     1048
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.2584
_refine_ls_wR_factor_gt          0.1975
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.79112(4) 0.19191(4) 0.99918(2) 0.01385(19) Uani 1 1 d . . .
Co2 Co 0.72417(4) 0.34000(4) 1.03839(2) 0.01408(19) Uani 1 1 d . . .
Co3 Co 0.77332(4) 0.35522(4) 0.94643(2) 0.01366(19) Uani 1 1 d . . .
Co4 Co 0.82347(4) 0.20818(4) 0.90729(2) 0.01458(19) Uani 1 1 d . . .
Co5 Co 0.67761(4) 0.18940(4) 1.07593(2) 0.0152(2) Uani 1 1 d . . .
N1 N 0.8748(3) 0.1529(3) 0.86348(15) 0.0234(11) Uani 1 1 d . . .
N2 N 1.2727(2) 0.5507(2) 0.95023(15) 0.0220(11) Uani 1 1 d . . .
N3 N 0.7699(2) 0.4639(2) 0.94636(15) 0.0195(11) Uani 1 1 d . . .
N4 N 0.6226(3) 0.3625(3) 0.61996(15) 0.0236(12) Uani 1 1 d . . .
N5 N 0.8676(9) 0.9325(8) 0.0076(5) 0.074(5) Uani 0.50 1 d P . .
O1 O 0.7187(2) 0.2437(2) 0.62249(12) 0.0302(11) Uani 1 1 d . . .
O2 O 0.7838(2) 0.1659(2) 0.59561(12) 0.0250(10) Uani 1 1 d . . .
O3 O 1.1813(2) -0.1196(2) 0.95867(12) 0.0269(10) Uani 1 1 d . . .
O4 O 1.2311(2) -0.1318(2) 0.90176(14) 0.0355(12) Uani 1 1 d . . .
O5 O 0.8753(2) 0.36247(19) 0.92858(13) 0.0246(10) Uani 1 1 d . . .
O6 O 0.9206(2) 0.2596(2) 0.92213(14) 0.0273(10) Uani 1 1 d . . .
O7 O 1.6217(2) 0.2614(2) 0.94642(16) 0.0369(12) Uani 1 1 d . . .
O8 O 1.67158(19) 0.35658(19) 0.97240(12) 0.0179(9) Uani 1 1 d . . .
O9 O 1.1246(2) 0.7494(2) 0.97237(13) 0.0225(9) Uani 1 1 d . . .
O10 O 1.17523(19) 0.64882(19) 0.98681(11) 0.0165(8) Uani 1 1 d . . .
O11 O 0.4233(2) 0.7603(2) 0.94150(14) 0.0259(10) Uani 1 1 d . . .
O12 O 0.3775(2) 0.6568(2) 0.94320(13) 0.0242(10) Uani 1 1 d . . .
O13 O 0.7185(2) 0.3562(2) 0.88720(12) 0.0257(10) Uani 1 1 d . . .
O14 O 0.7722(2) 0.2685(2) 0.86071(12) 0.0303(11) Uani 1 1 d . . .
O15 O 0.2575(2) 0.6360(2) 0.59935(13) 0.0310(11) Uani 1 1 d . . .
O16 O 0.2825(2) 0.6225(2) 0.53490(12) 0.0248(10) Uani 1 1 d . . .
O1W O 0.77056(19) 0.25428(18) 0.94941(11) 0.0141(8) Uani 1 1 d . . .
O2W O 0.8747(2) 0.1490(2) 0.96320(13) 0.0255(10) Uani 1 1 d . . .
O3W O 0.71301(19) 0.23824(18) 1.02719(11) 0.0148(8) Uani 1 1 d . . .
O4W O 0.6424(2) 0.1093(2) 1.03137(13) 0.0341(11) Uani 1 1 d . . .
C1 C 0.9277(3) 0.1092(3) 0.87493(18) 0.0297(16) Uani 1 1 d . . .
H1 H 0.9433 0.1035 0.9029 0.036 Uiso 1 1 calc R . .
C2 C 0.9611(4) 0.0715(4) 0.8473(2) 0.0391(18) Uani 1 1 d . . .
C3 C 0.9395(4) 0.0833(4) 0.8051(2) 0.046(2) Uani 1 1 d . . .
H3 H 0.9611 0.0601 0.7857 0.055 Uiso 1 1 calc R . .
C4 C 0.8857(4) 0.1299(4) 0.7923(2) 0.0385(18) Uani 1 1 d . . .
C5 C 0.8546(4) 0.1620(3) 0.82315(18) 0.0297(16) Uani 1 1 d . . .
H5 H 0.8171 0.1918 0.8150 0.036 Uiso 1 1 calc R . .
C6 C 1.0177(4) 0.0227(4) 0.8638(2) 0.0411(19) Uani 1 1 d . . .
C7 C 1.0105(4) -0.0106(4) 0.8999(2) 0.054(2) Uani 1 1 d . . .
H7 H 0.9696 -0.0040 0.9123 0.065 Uiso 1 1 calc R . .
C8 C 1.0639(4) -0.0536(4) 0.9175(2) 0.052(2) Uani 1 1 d . . .
H8 H 1.0585 -0.0752 0.9419 0.063 Uiso 1 1 calc R . .
C9 C 1.1253(3) -0.0652(4) 0.89958(19) 0.0322(16) Uani 1 1 d . . .
C10 C 1.1296(4) -0.0354(4) 0.8618(2) 0.051(2) Uani 1 1 d . . .
H10 H 1.1685 -0.0448 0.8482 0.061 Uiso 1 1 calc R . .
C11 C 1.0766(4) 0.0079(4) 0.8444(2) 0.053(2) Uani 1 1 d . . .
H11 H 1.0804 0.0276 0.8192 0.064 Uiso 1 1 calc R . .
C12 C 1.1842(3) -0.1099(3) 0.92118(19) 0.0242(14) Uani 1 1 d . . .
C13 C 0.8598(4) 0.1465(4) 0.7487(2) 0.045(2) Uani 1 1 d . . .
C14 C 0.8613(6) 0.1055(5) 0.7171(2) 0.078(4) Uani 1 1 d . . .
H14 H 0.8833 0.0642 0.7221 0.093 Uiso 1 1 calc R . .
C15 C 0.8318(5) 0.1211(5) 0.6774(2) 0.074(3) Uani 1 1 d . . .
H15 H 0.8341 0.0900 0.6566 0.089 Uiso 1 1 calc R . .
C16 C 0.7999(4) 0.1798(3) 0.66773(19) 0.0344(17) Uani 1 1 d . . .
C17 C 0.8096(5) 0.2284(4) 0.6985(2) 0.054(2) Uani 1 1 d . . .
H17 H 0.7961 0.2722 0.6921 0.064 Uiso 1 1 calc R . .
C18 C 0.8386(5) 0.2124(4) 0.7379(3) 0.059(2) Uani 1 1 d . . .
H18 H 0.8444 0.2455 0.7579 0.071 Uiso 1 1 calc R . .
C19 C 0.7645(3) 0.1983(3) 0.62504(18) 0.0218(13) Uani 1 1 d . . .
C20 C 1.3332(3) 0.5170(3) 0.94827(19) 0.0240(14) Uani 1 1 d . . .
H20 H 1.3763 0.5407 0.9513 0.029 Uiso 1 1 calc R . .
C21 C 1.3361(3) 0.4485(3) 0.9420(2) 0.0263(14) Uani 1 1 d . . .
C22 C 1.2706(3) 0.4140(3) 0.9361(2) 0.0301(15) Uani 1 1 d . . .
H22 H 1.2699 0.3683 0.9314 0.036 Uiso 1 1 calc R . .
C23 C 1.2062(3) 0.4483(3) 0.93726(19) 0.0241(14) Uani 1 1 d . . .
C24 C 1.2107(3) 0.5169(3) 0.94463(19) 0.0238(14) Uani 1 1 d . . .
H24 H 1.1681 0.5403 0.9457 0.029 Uiso 1 1 calc R . .
C25 C 1.4077(3) 0.4147(3) 0.9429(2) 0.0252(14) Uani 1 1 d . . .
C26 C 1.4686(3) 0.4460(4) 0.9629(2) 0.043(2) Uani 1 1 d . . .
H26 H 1.4644 0.4879 0.9744 0.051 Uiso 1 1 calc R . .
C27 C 1.5363(3) 0.4160(3) 0.9661(2) 0.0376(18) Uani 1 1 d . . .
H27 H 1.5765 0.4385 0.9793 0.045 Uiso 1 1 calc R . .
C28 C 1.5447(3) 0.3537(3) 0.94993(19) 0.0224(13) Uani 1 1 d . . .
C29 C 1.4844(4) 0.3220(4) 0.9305(3) 0.059(3) Uani 1 1 d . . .
H29 H 1.4886 0.2798 0.9194 0.071 Uiso 1 1 calc R . .
C30 C 1.4169(4) 0.3519(4) 0.9271(3) 0.064(3) Uani 1 1 d . . .
H30 H 1.3769 0.3291 0.9138 0.077 Uiso 1 1 calc R . .
C31 C 1.6173(3) 0.3208(3) 0.95602(18) 0.0197(13) Uani 1 1 d . . .
C32 C 1.1352(3) 0.4139(3) 0.9321(2) 0.0264(14) Uani 1 1 d . . .
C33 C 1.1283(3) 0.3488(3) 0.9450(2) 0.0349(17) Uani 1 1 d . . .
H33 H 1.1693 0.3251 0.9560 0.042 Uiso 1 1 calc R . .
C34 C 1.0611(3) 0.3183(3) 0.9417(2) 0.0335(16) Uani 1 1 d . . .
H34 H 1.0576 0.2744 0.9502 0.040 Uiso 1 1 calc R . .
C35 C 0.9992(3) 0.3527(3) 0.92575(19) 0.0221(13) Uani 1 1 d . . .
C36 C 1.0063(3) 0.4171(3) 0.9116(2) 0.0271(15) Uani 1 1 d . . .
H36 H 0.9655 0.4404 0.8999 0.033 Uiso 1 1 calc R . .
C37 C 1.0731(3) 0.4472(3) 0.9145(2) 0.0297(15) Uani 1 1 d . . .
H37 H 1.0766 0.4903 0.9046 0.036 Uiso 1 1 calc R . .
C38 C 0.9258(3) 0.3224(3) 0.92570(18) 0.0184(13) Uani 1 1 d . . .
C39 C 0.7089(3) 0.4989(3) 0.94464(19) 0.0246(14) Uani 1 1 d . . .
H39 H 0.6659 0.4755 0.9434 0.029 Uiso 1 1 calc R . .
C40 C 0.7059(3) 0.5673(3) 0.9445(2) 0.0266(14) Uani 1 1 d . . .
C41 C 0.7720(3) 0.6020(3) 0.9476(2) 0.0285(15) Uani 1 1 d . . .
H41 H 0.7724 0.6484 0.9483 0.034 Uiso 1 1 calc R . .
C42 C 0.8365(3) 0.5670(3) 0.94945(19) 0.0230(14) Uani 1 1 d . . .
C43 C 0.8318(3) 0.4977(3) 0.94784(19) 0.0230(14) Uani 1 1 d . . .
H43 H 0.8741 0.4735 0.9478 0.028 Uiso 1 1 calc R . .
C44 C 0.9088(3) 0.6001(3) 0.9538(2) 0.0259(14) Uani 1 1 d . . .
C45 C 0.9704(3) 0.5620(3) 0.9665(2) 0.0306(16) Uani 1 1 d . . .
H45 H 0.9656 0.5165 0.9705 0.037 Uiso 1 1 calc R . .
C46 C 1.0379(3) 0.5900(3) 0.9731(2) 0.0288(15) Uani 1 1 d . . .
H46 H 1.0778 0.5634 0.9820 0.035 Uiso 1 1 calc R . .
C47 C 1.0473(3) 0.6567(3) 0.96673(18) 0.0180(12) Uani 1 1 d . . .
C48 C 0.9872(3) 0.6951(3) 0.9533(3) 0.042(2) Uani 1 1 d . . .
H48 H 0.9927 0.7403 0.9483 0.051 Uiso 1 1 calc R . .
C49 C 0.9195(4) 0.6674(3) 0.9472(3) 0.049(2) Uani 1 1 d . . .
H49 H 0.8798 0.6944 0.9385 0.059 Uiso 1 1 calc R . .
C50 C 1.1207(3) 0.6875(3) 0.97534(17) 0.0167(12) Uani 1 1 d . . .
C51 C 0.6358(3) 0.6031(3) 0.9422(2) 0.0257(14) Uani 1 1 d . . .
C52 C 0.5735(3) 0.5748(3) 0.9215(2) 0.0317(16) Uani 1 1 d . . .
H52 H 0.5760 0.5345 0.9079 0.038 Uiso 1 1 calc R . .
C53 C 0.5066(3) 0.6063(3) 0.9209(2) 0.0309(16) Uani 1 1 d . . .
H53 H 0.4653 0.5863 0.9070 0.037 Uiso 1 1 calc R . .
C54 C 0.5009(3) 0.6668(3) 0.94044(19) 0.0227(14) Uani 1 1 d . . .
C55 C 0.5641(3) 0.6957(3) 0.9607(2) 0.0370(18) Uani 1 1 d . . .
H55 H 0.5620 0.7369 0.9735 0.044 Uiso 1 1 calc R . .
C56 C 0.6300(3) 0.6636(4) 0.9621(2) 0.0409(19) Uani 1 1 d . . .
H56 H 0.6712 0.6830 0.9766 0.049 Uiso 1 1 calc R . .
C57 C 0.4280(3) 0.6974(3) 0.94158(18) 0.0202(13) Uani 1 1 d . . .
C58 C 0.6453(3) 0.3550(3) 0.66010(18) 0.0308(16) Uani 1 1 d . . .
H58 H 0.6863 0.3293 0.6683 0.037 Uiso 1 1 calc R . .
C59 C 0.6106(4) 0.3838(4) 0.6903(2) 0.043(2) Uani 1 1 d . . .
C60 C 0.5525(4) 0.4250(4) 0.6780(2) 0.050(2) Uani 1 1 d . . .
H60 H 0.5295 0.4463 0.6976 0.059 Uiso 1 1 calc R . .
C61 C 0.5279(4) 0.4351(4) 0.6357(2) 0.0361(17) Uani 1 1 d . A .
C62 C 0.5648(3) 0.4008(3) 0.60863(19) 0.0300(16) Uani 1 1 d . . .
H62 H 0.5481 0.4047 0.5806 0.036 Uiso 1 1 calc R . .
C63 C 0.6381(4) 0.3694(4) 0.7342(2) 0.050(2) Uani 1 1 d . . .
C64 C 0.6610(5) 0.3031(5) 0.7446(3) 0.068(3) Uani 1 1 d . . .
H64 H 0.6566 0.2704 0.7244 0.082 Uiso 1 1 calc R . .
C65 C 0.6898(5) 0.2868(5) 0.7850(3) 0.060(3) Uani 1 1 d . . .
H65 H 0.7048 0.2435 0.7917 0.072 Uiso 1 1 calc R . .
C66 C 0.6960(4) 0.3367(4) 0.81575(19) 0.0372(18) Uani 1 1 d . . .
C67 C 0.6616(6) 0.3949(5) 0.8060(2) 0.077(4) Uani 1 1 d . . .
H67 H 0.6572 0.4255 0.8267 0.092 Uiso 1 1 calc R . .
C68 C 0.6326(6) 0.4102(5) 0.7657(2) 0.083(4) Uani 1 1 d . . .
H68 H 0.6084 0.4504 0.7604 0.100 Uiso 1 1 calc R . .
C69 C 0.7318(3) 0.3183(3) 0.85816(18) 0.0235(14) Uani 1 1 d . . .
C70 C 0.4667(4) 0.4789(4) 0.62031(19) 0.0357(17) Uani 1 1 d U . .
C71 C 0.4300(8) 0.4726(8) 0.5799(4) 0.053(5) Uani 0.622(16) 1 d P A 1
H71A H 0.4434 0.4388 0.5633 0.064 Uiso 0.622(16) 1 calc PR A 1
C72 C 0.3745(8) 0.5151(8) 0.5643(4) 0.047(4) Uani 0.622(16) 1 d P A 1
H72A H 0.3517 0.5103 0.5373 0.056 Uiso 0.622(16) 1 calc PR A 1
C74 C 0.3849(10) 0.5680(10) 0.6296(4) 0.064(6) Uani 0.622(16) 1 d P A 1
H74A H 0.3685 0.5985 0.6474 0.077 Uiso 0.622(16) 1 calc PR A 1
C75 C 0.4413(10) 0.5254(10) 0.6444(4) 0.068(6) Uani 0.622(16) 1 d P A 1
H75A H 0.4624 0.5290 0.6717 0.082 Uiso 0.622(16) 1 calc PR A 1
C71' C 0.4687(12) 0.5126(12) 0.5833(6) 0.038(4) Uani 0.378(16) 1 d PU A 2
H71B H 0.5078 0.5069 0.5693 0.045 Uiso 0.378(16) 1 calc PR A 2
C72' C 0.4109(11) 0.5556(12) 0.5669(6) 0.036(4) Uani 0.378(16) 1 d PU A 2
H72B H 0.4114 0.5769 0.5418 0.044 Uiso 0.378(16) 1 calc PR A 2
C74' C 0.3553(13) 0.5330(13) 0.6281(7) 0.038(4) Uani 0.378(16) 1 d PU A 2
H74B H 0.3184 0.5405 0.6437 0.045 Uiso 0.378(16) 1 calc PR A 2
C75' C 0.4114(12) 0.4904(12) 0.6431(7) 0.036(4) Uani 0.378(16) 1 d PU A 2
H75B H 0.4119 0.4696 0.6684 0.043 Uiso 0.378(16) 1 calc PR A 2
C73 C 0.3530(4) 0.5655(4) 0.5893(2) 0.0329(16) Uani 1 1 d U . .
C76 C 0.2925(3) 0.6115(3) 0.57314(18) 0.0223(13) Uani 1 1 d . A .
C77 C 0.8541(9) 0.9937(7) -0.0117(6) 0.050(4) Uani 0.50 1 d P . .
H77 H 0.8119 1.0157 -0.0080 0.059 Uiso 0.50 1 calc PR . .
C78 C 0.9403(15) 0.8992(12) 0.0035(10) 0.148(14) Uani 0.50 1 d P . .
H78A H 0.9340 0.8693 -0.0196 0.222 Uiso 0.50 1 calc PR . .
H78B H 0.9572 0.8748 0.0282 0.222 Uiso 0.50 1 calc PR . .
H78C H 0.9749 0.9328 -0.0007 0.222 Uiso 0.50 1 calc PR . .
C79 C 0.8326(19) 0.9047(14) 0.0435(9) 0.163(16) Uani 0.50 1 d P . .
H79A H 0.8442 0.9330 0.0671 0.245 Uiso 0.50 1 calc PR . .
H79B H 0.8505 0.8606 0.0502 0.245 Uiso 0.50 1 calc PR . .
H79C H 0.7812 0.9031 0.0358 0.245 Uiso 0.50 1 calc PR . .
O17 O 0.8905(7) 1.0187(5) -0.0316(3) 0.050(3) Uani 0.50 1 d P . .
O5W O 0.6533(15) 0.9747(8) 0.0555(9) 0.205(13) Uani 0.50 1 d P . .
O6W O 0.4903(12) 0.8397(11) 0.0176(9) 0.203(13) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.020(4) 3_757 ?
Co1 O1W 2.050(4) . ?
Co1 O3W 2.063(4) . ?
Co1 O9 2.078(4) 3_767 ?
Co1 O16 2.154(4) 2_646 ?
Co1 O2W 2.269(4) . ?
Co2 O2 2.043(4) 4_566 ?
Co2 O3W 2.080(4) . ?
Co2 O12 2.084(4) 3_667 ?
Co2 O10 2.181(4) 3_767 ?
Co2 N2 2.224(5) 3_767 ?
Co2 O8 2.270(4) 1_455 ?
Co3 O1W 2.029(4) . ?
Co3 O13 2.062(4) . ?
Co3 O5 2.087(4) . ?
Co3 N3 2.183(5) . ?
Co3 O8 2.202(4) 1_455 ?
Co3 O10 2.263(4) 3_767 ?
Co4 O1W 2.040(4) . ?
Co4 O14 2.073(4) . ?
Co4 O15 2.086(4) 2_646 ?
Co4 O6 2.087(4) . ?
Co4 N1 2.155(5) . ?
Co4 O2W 2.277(4) . ?
Co5 O3W 2.070(4) . ?
Co5 O1 2.095(4) 4_566 ?
Co5 O4 2.105(4) 3_757 ?
Co5 O11 2.147(4) 3_667 ?
Co5 N4 2.164(5) 4_566 ?
Co5 O4W 2.209(4) . ?
N1 C1 1.336(7) . ?
N1 C5 1.336(8) . ?
N2 C20 1.331(7) . ?
N2 C24 1.335(7) . ?
N2 Co2 2.224(5) 3_767 ?
N3 C39 1.334(7) . ?
N3 C43 1.339(7) . ?
N4 C58 1.333(7) . ?
N4 C62 1.335(7) . ?
N4 Co5 2.165(5) 4_565 ?
N5 C77 1.39(2) . ?
N5 C79 1.54(3) . ?
N5 C78 1.54(3) . ?
O1 C19 1.246(7) . ?
O1 Co5 2.095(4) 4_565 ?
O2 C19 1.262(7) . ?
O2 Co2 2.043(4) 4_565 ?
O3 C12 1.257(7) . ?
O3 Co1 2.020(4) 3_757 ?
O4 C12 1.241(7) . ?
O4 Co5 2.105(4) 3_757 ?
O5 C38 1.257(7) . ?
O6 C38 1.268(7) . ?
O7 C31 1.239(7) . ?
O8 C31 1.296(7) . ?
O8 Co3 2.202(4) 1_655 ?
O8 Co2 2.270(4) 1_655 ?
O9 C50 1.250(7) . ?
O9 Co1 2.078(4) 3_767 ?
O10 C50 1.295(6) . ?
O10 Co2 2.181(4) 3_767 ?
O10 Co3 2.263(4) 3_767 ?
O11 C57 1.265(7) . ?
O11 Co5 2.147(4) 3_667 ?
O12 C57 1.257(7) . ?
O12 Co2 2.084(4) 3_667 ?
O13 C69 1.273(7) . ?
O14 C69 1.250(7) . ?
O15 C76 1.259(7) . ?
O15 Co4 2.086(4) 2_656 ?
O16 C76 1.262(7) . ?
O16 Co1 2.154(4) 2_656 ?
C1 C2 1.398(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.407(9) . ?
C2 C6 1.486(9) . ?
C3 C4 1.394(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(9) . ?
C4 C13 1.483(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(10) . ?
C6 C11 1.386(10) . ?
C7 C8 1.381(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(9) . ?
C9 C12 1.514(8) . ?
C10 C11 1.379(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 C14 1.327(10) . ?
C13 C18 1.411(10) . ?
C14 C15 1.378(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.338(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(10) . ?
C16 C19 1.506(8) . ?
C17 C18 1.364(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C20 C21 1.393(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(8) . ?
C21 C25 1.501(8) . ?
C22 C23 1.394(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.399(8) . ?
C23 C32 1.486(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(8) . ?
C25 C30 1.385(10) . ?
C26 C27 1.395(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(9) . ?
C28 C31 1.499(8) . ?
C29 C30 1.389(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C32 C33 1.387(9) . ?
C32 C37 1.391(8) . ?
C33 C34 1.392(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.389(9) . ?
C35 C38 1.503(8) . ?
C36 C37 1.381(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C39 C40 1.375(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.412(8) . ?
C40 C51 1.489(8) . ?
C41 C42 1.393(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.394(8) . ?
C42 C44 1.498(8) . ?
C43 H43 0.9300 . ?
C44 C49 1.387(9) . ?
C44 C45 1.396(8) . ?
C45 C46 1.372(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.369(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.383(8) . ?
C47 C50 1.497(7) . ?
C48 C49 1.373(9) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C51 C52 1.381(8) . ?
C51 C56 1.392(9) . ?
C52 C53 1.402(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.384(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.397(9) . ?
C54 C57 1.504(8) . ?
C55 C56 1.389(9) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C58 C59 1.391(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.380(9) . ?
C59 C63 1.488(9) . ?
C60 C61 1.412(9) . ?
C60 H60 0.9300 . ?
C61 C62 1.391(9) . ?
C61 C70 1.473(8) . ?
C62 H62 0.9300 . ?
C63 C68 1.334(11) . ?
C63 C64 1.424(11) . ?
C64 C65 1.396(11) . ?
C64 H64 0.9300 . ?
C65 C66 1.415(11) . ?
C65 H65 0.9300 . ?
C66 C67 1.349(10) . ?
C66 C69 1.500(8) . ?
C67 C68 1.390(11) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C70 C75 1.355(16) . ?
C70 C75' 1.39(2) . ?
C70 C71' 1.40(2) . ?
C70 C71 1.407(14) . ?
C71 C72 1.385(15) . ?
C71 H71A 0.9300 . ?
C72 C73 1.400(14) . ?
C72 H72A 0.9300 . ?
C74 C73 1.371(15) . ?
C74 C75 1.389(18) . ?
C74 H74A 0.9300 . ?
C75 H75A 0.9300 . ?
C71' C72' 1.43(2) . ?
C71' H71B 0.9300 . ?
C72' C73 1.41(2) . ?
C72' H72B 0.9300 . ?
C74' C75' 1.39(3) . ?
C74' C73 1.43(2) . ?
C74' H74B 0.9300 . ?
C75' H75B 0.9300 . ?
C73 C76 1.497(8) . ?
C77 O17 1.130(19) . ?
C77 H77 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O1W 169.87(16) 3_757 . ?
O3 Co1 O3W 98.31(16) 3_757 . ?
O1W Co1 O3W 91.08(14) . . ?
O3 Co1 O9 89.90(17) 3_757 3_767 ?
O1W Co1 O9 93.06(16) . 3_767 ?
O3W Co1 O9 94.96(15) . 3_767 ?
O3 Co1 O16 88.33(17) 3_757 2_646 ?
O1W Co1 O16 87.14(15) . 2_646 ?
O3W Co1 O16 94.67(15) . 2_646 ?
O9 Co1 O16 170.37(16) 3_767 2_646 ?
O3 Co1 O2W 87.61(16) 3_757 . ?
O1W Co1 O2W 83.01(14) . . ?
O3W Co1 O2W 174.08(15) . . ?
O9 Co1 O2W 84.92(16) 3_767 . ?
O16 Co1 O2W 85.55(15) 2_646 . ?
O2 Co2 O3W 97.62(16) 4_566 . ?
O2 Co2 O12 97.65(17) 4_566 3_667 ?
O3W Co2 O12 90.53(15) . 3_667 ?
O2 Co2 O10 88.28(15) 4_566 3_767 ?
O3W Co2 O10 95.96(14) . 3_767 ?
O12 Co2 O10 170.58(16) 3_667 3_767 ?
O2 Co2 N2 84.57(17) 4_566 3_767 ?
O3W Co2 N2 175.79(15) . 3_767 ?
O12 Co2 N2 85.61(16) 3_667 3_767 ?
O10 Co2 N2 87.68(16) 3_767 3_767 ?
O2 Co2 O8 171.33(15) 4_566 1_455 ?
O3W Co2 O8 87.53(14) . 1_455 ?
O12 Co2 O8 89.24(15) 3_667 1_455 ?
O10 Co2 O8 84.24(14) 3_767 1_455 ?
N2 Co2 O8 90.74(16) 3_767 1_455 ?
O1W Co3 O13 92.42(16) . . ?
O1W Co3 O5 96.55(15) . . ?
O13 Co3 O5 94.75(17) . . ?
O1W Co3 N3 175.55(16) . . ?
O13 Co3 N3 88.80(17) . . ?
O5 Co3 N3 87.60(16) . . ?
O1W Co3 O8 87.94(14) . 1_455 ?
O13 Co3 O8 91.55(15) . 1_455 ?
O5 Co3 O8 172.09(16) . 1_455 ?
N3 Co3 O8 87.75(16) . 1_455 ?
O1W Co3 O10 85.86(14) . 3_767 ?
O13 Co3 O10 175.19(15) . 3_767 ?
O5 Co3 O10 89.91(15) . 3_767 ?
N3 Co3 O10 92.58(16) . 3_767 ?
O8 Co3 O10 83.91(14) 1_455 3_767 ?
O1W Co4 O14 90.99(15) . . ?
O1W Co4 O15 88.07(16) . 2_646 ?
O14 Co4 O15 94.45(18) . 2_646 ?
O1W Co4 O6 96.46(16) . . ?
O14 Co4 O6 100.19(18) . . ?
O15 Co4 O6 164.58(18) 2_646 . ?
O1W Co4 N1 175.74(18) . . ?
O14 Co4 N1 90.67(17) . . ?
O15 Co4 N1 87.89(18) 2_646 . ?
O6 Co4 N1 87.11(18) . . ?
O1W Co4 O2W 83.02(14) . . ?
O14 Co4 O2W 173.94(16) . . ?
O15 Co4 O2W 86.33(17) 2_646 . ?
O6 Co4 O2W 79.63(16) . . ?
N1 Co4 O2W 95.37(16) . . ?
O3W Co5 O1 97.83(15) . 4_566 ?
O3W Co5 O4 101.08(16) . 3_757 ?
O1 Co5 O4 84.59(19) 4_566 3_757 ?
O3W Co5 O11 86.65(15) . 3_667 ?
O1 Co5 O11 96.17(17) 4_566 3_667 ?
O4 Co5 O11 172.07(17) 3_757 3_667 ?
O3W Co5 N4 169.96(16) . 4_566 ?
O1 Co5 N4 88.87(17) 4_566 4_566 ?
O4 Co5 N4 86.92(19) 3_757 4_566 ?
O11 Co5 N4 85.20(18) 3_667 4_566 ?
O3W Co5 O4W 86.00(15) . . ?
O1 Co5 O4W 172.88(18) 4_566 . ?
O4 Co5 O4W 88.80(19) 3_757 . ?
O11 Co5 O4W 90.02(17) 3_667 . ?
N4 Co5 O4W 88.15(17) 4_566 . ?
C1 N1 C5 117.3(5) . . ?
C1 N1 Co4 122.5(4) . . ?
C5 N1 Co4 120.2(4) . . ?
C20 N2 C24 117.8(5) . . ?
C20 N2 Co2 120.5(4) . 3_767 ?
C24 N2 Co2 121.7(4) . 3_767 ?
C39 N3 C43 117.9(5) . . ?
C39 N3 Co3 123.4(4) . . ?
C43 N3 Co3 118.7(4) . . ?
C58 N4 C62 117.9(5) . . ?
C58 N4 Co5 119.5(4) . 4_565 ?
C62 N4 Co5 122.5(4) . 4_565 ?
C77 N5 C79 127.0(19) . . ?
C77 N5 C78 116.5(16) . . ?
C79 N5 C78 113(2) . . ?
C19 O1 Co5 133.9(4) . 4_565 ?
C19 O2 Co2 123.8(4) . 4_565 ?
C12 O3 Co1 137.7(4) . 3_757 ?
C12 O4 Co5 128.1(4) . 3_757 ?
C38 O5 Co3 135.1(4) . . ?
C38 O6 Co4 124.4(4) . . ?
C31 O8 Co3 120.3(3) . 1_655 ?
C31 O8 Co2 121.2(3) . 1_655 ?
Co3 O8 Co2 95.17(14) 1_655 1_655 ?
C50 O9 Co1 125.3(3) . 3_767 ?
C50 O10 Co2 121.2(3) . 3_767 ?
C50 O10 Co3 120.5(3) . 3_767 ?
Co2 O10 Co3 95.95(14) 3_767 3_767 ?
C57 O11 Co5 121.9(4) . 3_667 ?
C57 O12 Co2 136.1(4) . 3_667 ?
C69 O13 Co3 125.2(4) . . ?
C69 O14 Co4 136.6(4) . . ?
C76 O15 Co4 130.2(4) . 2_656 ?
C76 O16 Co1 128.4(4) . 2_656 ?
Co3 O1W Co4 113.67(17) . . ?
Co3 O1W Co1 130.16(18) . . ?
Co4 O1W Co1 102.22(16) . . ?
Co1 O2W Co4 88.93(14) . . ?
Co1 O3W Co5 117.53(17) . . ?
Co1 O3W Co2 117.52(17) . . ?
Co5 O3W Co2 111.32(16) . . ?
N1 C1 C2 123.9(6) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 117.3(6) . . ?
C1 C2 C6 118.9(6) . . ?
C3 C2 C6 123.8(6) . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 116.9(6) . . ?
C3 C4 C13 124.0(6) . . ?
C5 C4 C13 119.1(6) . . ?
N1 C5 C4 124.6(6) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
C7 C6 C11 118.4(6) . . ?
C7 C6 C2 118.3(6) . . ?
C11 C6 C2 123.2(6) . . ?
C8 C7 C6 120.2(7) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 121.5(7) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C10 117.8(6) . . ?
C8 C9 C12 119.6(6) . . ?
C10 C9 C12 122.6(6) . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 121.2(6) . . ?
C10 C11 H11 119.4 . . ?
C6 C11 H11 119.4 . . ?
O4 C12 O3 125.9(5) . . ?
O4 C12 C9 119.4(5) . . ?
O3 C12 C9 114.6(5) . . ?
C14 C13 C18 115.0(7) . . ?
C14 C13 C4 125.0(7) . . ?
C18 C13 C4 119.6(7) . . ?
C13 C14 C15 123.2(8) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C16 C15 C14 121.9(8) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 115.9(7) . . ?
C15 C16 C19 123.8(6) . . ?
C17 C16 C19 119.7(6) . . ?
C18 C17 C16 120.9(7) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C13 121.1(8) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
O1 C19 O2 126.7(5) . . ?
O1 C19 C16 116.5(5) . . ?
O2 C19 C16 116.8(5) . . ?
N2 C20 C21 124.1(5) . . ?
N2 C20 H20 118.0 . . ?
C21 C20 H20 118.0 . . ?
C20 C21 C22 117.2(5) . . ?
C20 C21 C25 119.8(5) . . ?
C22 C21 C25 123.0(6) . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 117.5(5) . . ?
C22 C23 C32 122.1(5) . . ?
C24 C23 C32 120.4(5) . . ?
N2 C24 C23 123.6(5) . . ?
N2 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
C26 C25 C30 116.9(6) . . ?
C26 C25 C21 118.6(6) . . ?
C30 C25 C21 124.4(6) . . ?
C25 C26 C27 121.3(6) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 121.2(6) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 117.9(6) . . ?
C29 C28 C31 121.8(6) . . ?
C27 C28 C31 120.2(5) . . ?
C28 C29 C30 121.0(7) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 121.7(7) . . ?
C25 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
O7 C31 O8 124.2(5) . . ?
O7 C31 C28 118.9(5) . . ?
O8 C31 C28 116.8(5) . . ?
C33 C32 C37 118.0(5) . . ?
C33 C32 C23 121.7(5) . . ?
C37 C32 C23 120.3(6) . . ?
C32 C33 C34 121.0(6) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 120.6(6) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 118.3(5) . . ?
C34 C35 C38 121.0(5) . . ?
C36 C35 C38 120.7(5) . . ?
C37 C36 C35 121.0(6) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C32 120.9(6) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
O5 C38 O6 126.5(5) . . ?
O5 C38 C35 116.2(5) . . ?
O6 C38 C35 117.4(5) . . ?
N3 C39 C40 124.1(5) . . ?
N3 C39 H39 118.0 . . ?
C40 C39 H39 118.0 . . ?
C39 C40 C41 117.2(5) . . ?
C39 C40 C51 121.2(5) . . ?
C41 C40 C51 121.6(6) . . ?
C42 C41 C40 120.1(6) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 116.9(5) . . ?
C41 C42 C44 123.2(5) . . ?
C43 C42 C44 119.9(5) . . ?
N3 C43 C42 123.8(5) . . ?
N3 C43 H43 118.1 . . ?
C42 C43 H43 118.1 . . ?
C49 C44 C45 116.6(5) . . ?
C49 C44 C42 124.5(5) . . ?
C45 C44 C42 118.8(5) . . ?
C46 C45 C44 121.7(6) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C47 C46 C45 120.9(6) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 118.5(5) . . ?
C46 C47 C50 120.7(5) . . ?
C48 C47 C50 120.8(5) . . ?
C49 C48 C47 120.9(6) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C44 121.5(6) . . ?
C48 C49 H49 119.3 . . ?
C44 C49 H49 119.3 . . ?
O9 C50 O10 124.5(5) . . ?
O9 C50 C47 117.3(5) . . ?
O10 C50 C47 118.1(5) . . ?
C52 C51 C56 118.0(5) . . ?
C52 C51 C40 120.2(6) . . ?
C56 C51 C40 121.7(5) . . ?
C51 C52 C53 120.8(6) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C54 C53 C52 121.2(6) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 117.9(5) . . ?
C53 C54 C57 120.2(5) . . ?
C55 C54 C57 121.8(5) . . ?
C56 C55 C54 120.6(6) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C51 121.4(6) . . ?
C55 C56 H56 119.3 . . ?
C51 C56 H56 119.3 . . ?
O12 C57 O11 126.4(5) . . ?
O12 C57 C54 115.4(5) . . ?
O11 C57 C54 118.1(5) . . ?
N4 C58 C59 123.0(6) . . ?
N4 C58 H58 118.5 . . ?
C59 C58 H58 118.5 . . ?
C60 C59 C58 118.3(6) . . ?
C60 C59 C63 123.0(6) . . ?
C58 C59 C63 118.7(6) . . ?
C59 C60 C61 120.2(6) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 116.0(6) . . ?
C62 C61 C70 120.8(6) . . ?
C60 C61 C70 123.3(6) . . ?
N4 C62 C61 124.6(6) . . ?
N4 C62 H62 117.7 . . ?
C61 C62 H62 117.7 . . ?
C68 C63 C64 116.3(7) . . ?
C68 C63 C59 125.2(7) . . ?
C64 C63 C59 117.6(7) . . ?
C65 C64 C63 120.4(8) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 119.5(8) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C67 C66 C65 117.2(7) . . ?
C67 C66 C69 124.5(6) . . ?
C65 C66 C69 117.8(6) . . ?
C66 C67 C68 121.6(7) . . ?
C66 C67 H67 119.2 . . ?
C68 C67 H67 119.2 . . ?
C63 C68 C67 122.5(7) . . ?
C63 C68 H68 118.7 . . ?
C67 C68 H68 118.7 . . ?
O14 C69 O13 127.7(5) . . ?
O14 C69 C66 116.3(5) . . ?
O13 C69 C66 116.1(5) . . ?
C75 C70 C75' 38.1(10) . . ?
C75 C70 C71' 103.3(12) . . ?
C75' C70 C71' 120.5(13) . . ?
C75 C70 C71 116.5(9) . . ?
C75' C70 C71 102.9(12) . . ?
C71' C70 C71 45.1(10) . . ?
C75 C70 C61 122.2(8) . . ?
C75' C70 C61 121.4(10) . . ?
C71' C70 C61 118.0(9) . . ?
C71 C70 C61 121.2(7) . . ?
C72 C71 C70 122.1(11) . . ?
C72 C71 H71A 119.0 . . ?
C70 C71 H71A 119.0 . . ?
C71 C72 C73 119.5(10) . . ?
C71 C72 H72A 120.3 . . ?
C73 C72 H72A 120.3 . . ?
C73 C74 C75 121.0(12) . . ?
C73 C74 H74A 119.5 . . ?
C75 C74 H74A 119.5 . . ?
C70 C75 C74 122.3(12) . . ?
C70 C75 H75A 118.8 . . ?
C74 C75 H75A 118.8 . . ?
C70 C71' C72' 120.4(16) . . ?
C70 C71' H71B 119.8 . . ?
C72' C71' H71B 119.8 . . ?
C73 C72' C71' 119.2(16) . . ?
C73 C72' H72B 120.4 . . ?
C71' C72' H72B 120.4 . . ?
C75' C74' C73 121.1(19) . . ?
C75' C74' H74B 119.4 . . ?
C73 C74' H74B 119.4 . . ?
C70 C75' C74' 120.1(19) . . ?
C70 C75' H75B 119.9 . . ?
C74' C75' H75B 119.9 . . ?
C74 C73 C72 118.1(9) . . ?
C74 C73 C72' 104.4(11) . . ?
C72 C73 C72' 44.1(9) . . ?
C74 C73 C74' 37.1(10) . . ?
C72 C73 C74' 102.9(12) . . ?
C72' C73 C74' 118.5(12) . . ?
C74 C73 C76 121.3(8) . . ?
C72 C73 C76 120.3(7) . . ?
C72' C73 C76 120.2(9) . . ?
C74' C73 C76 121.2(10) . . ?
O15 C76 O16 126.6(5) . . ?
O15 C76 C73 116.3(5) . . ?
O16 C76 C73 117.1(5) . . ?
O17 C77 N5 125.0(15) . . ?
O17 C77 H77 117.5 . . ?
N5 C77 H77 117.5 . . ?
N5 C78 H78A 109.5 . . ?
N5 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N5 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N5 C79 H79A 109.5 . . ?
N5 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
N5 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1W Co4 N1 C1 -78(2) . . . . ?
O14 Co4 N1 C1 169.4(5) . . . . ?
O15 Co4 N1 C1 -96.2(5) 2_646 . . . ?
O6 Co4 N1 C1 69.2(5) . . . . ?
O2W Co4 N1 C1 -10.1(5) . . . . ?
O1W Co4 N1 C5 103(2) . . . . ?
O14 Co4 N1 C5 -10.1(5) . . . . ?
O15 Co4 N1 C5 84.3(5) 2_646 . . . ?
O6 Co4 N1 C5 -110.3(5) . . . . ?
O2W Co4 N1 C5 170.4(5) . . . . ?
O1W Co3 N3 C39 -40(2) . . . . ?
O13 Co3 N3 C39 66.2(5) . . . . ?
O5 Co3 N3 C39 161.0(5) . . . . ?
O8 Co3 N3 C39 -25.4(5) 1_455 . . . ?
O10 Co3 N3 C39 -109.2(5) 3_767 . . . ?
O1W Co3 N3 C43 141(2) . . . . ?
O13 Co3 N3 C43 -113.3(4) . . . . ?
O5 Co3 N3 C43 -18.5(4) . . . . ?
O8 Co3 N3 C43 155.1(4) 1_455 . . . ?
O10 Co3 N3 C43 71.3(4) 3_767 . . . ?
O1W Co3 O5 C38 -9.5(6) . . . . ?
O13 Co3 O5 C38 -102.5(6) . . . . ?
N3 Co3 O5 C38 168.9(6) . . . . ?
O8 Co3 O5 C38 114.9(11) 1_455 . . . ?
O10 Co3 O5 C38 76.4(6) 3_767 . . . ?
O1W Co4 O6 C38 -48.9(5) . . . . ?
O14 Co4 O6 C38 43.3(5) . . . . ?
O15 Co4 O6 C38 -155.3(6) 2_646 . . . ?
N1 Co4 O6 C38 133.4(5) . . . . ?
O2W Co4 O6 C38 -130.6(5) . . . . ?
O1W Co3 O13 C69 -45.2(5) . . . . ?
O5 Co3 O13 C69 51.6(5) . . . . ?
N3 Co3 O13 C69 139.1(5) . . . . ?
O8 Co3 O13 C69 -133.2(5) 1_455 . . . ?
O10 Co3 O13 C69 -114.1(18) 3_767 . . . ?
O1W Co4 O14 C69 7.6(6) . . . . ?
O15 Co4 O14 C69 95.7(6) 2_646 . . . ?
O6 Co4 O14 C69 -89.2(6) . . . . ?
N1 Co4 O14 C69 -176.4(6) . . . . ?
O2W Co4 O14 C69 -1(2) . . . . ?
O13 Co3 O1W Co4 62.0(2) . . . . ?
O5 Co3 O1W Co4 -33.0(2) . . . . ?
N3 Co3 O1W Co4 168(2) . . . . ?
O8 Co3 O1W Co4 153.50(18) 1_455 . . . ?
O10 Co3 O1W Co4 -122.46(18) 3_767 . . . ?
O13 Co3 O1W Co1 -165.7(2) . . . . ?
O5 Co3 O1W Co1 99.2(2) . . . . ?
N3 Co3 O1W Co1 -60(2) . . . . ?
O8 Co3 O1W Co1 -74.3(2) 1_455 . . . ?
O10 Co3 O1W Co1 9.8(2) 3_767 . . . ?
O14 Co4 O1W Co3 -48.0(2) . . . . ?
O15 Co4 O1W Co3 -142.4(2) 2_646 . . . ?
O6 Co4 O1W Co3 52.4(2) . . . . ?
N1 Co4 O1W Co3 -161(2) . . . . ?
O2W Co4 O1W Co3 131.09(19) . . . . ?
O14 Co4 O1W Co1 167.42(18) . . . . ?
O15 Co4 O1W Co1 73.00(18) 2_646 . . . ?
O6 Co4 O1W Co1 -92.21(17) . . . . ?
N1 Co4 O1W Co1 55(2) . . . . ?
O2W Co4 O1W Co1 -13.54(16) . . . . ?
O3 Co1 O1W Co3 -144.8(8) 3_757 . . . ?
O3W Co1 O1W Co3 57.0(2) . . . . ?
O9 Co1 O1W Co3 -38.0(2) 3_767 . . . ?
O16 Co1 O1W Co3 151.7(2) 2_646 . . . ?
O2W Co1 O1W Co3 -122.5(2) . . . . ?
O3 Co1 O1W Co4 -8.7(10) 3_757 . . . ?
O3W Co1 O1W Co4 -166.89(16) . . . . ?
O9 Co1 O1W Co4 98.08(17) 3_767 . . . ?
O16 Co1 O1W Co4 -72.27(17) 2_646 . . . ?
O2W Co1 O1W Co4 13.59(16) . . . . ?
O3 Co1 O2W Co4 164.29(17) 3_757 . . . ?
O1W Co1 O2W Co4 -11.88(14) . . . . ?
O3W Co1 O2W Co4 -16.5(15) . . . . ?
O9 Co1 O2W Co4 -105.60(16) 3_767 . . . ?
O16 Co1 O2W Co4 75.78(15) 2_646 . . . ?
O1W Co4 O2W Co1 11.93(14) . . . . ?
O14 Co4 O2W Co1 21.0(17) . . . . ?
O15 Co4 O2W Co1 -76.57(16) 2_646 . . . ?
O6 Co4 O2W Co1 109.84(16) . . . . ?
N1 Co4 O2W Co1 -164.10(17) . . . . ?
O3 Co1 O3W Co5 -11.8(2) 3_757 . . . ?
O1W Co1 O3W Co5 164.42(19) . . . . ?
O9 Co1 O3W Co5 -102.4(2) 3_767 . . . ?
O16 Co1 O3W Co5 77.2(2) 2_646 . . . ?
O2W Co1 O3W Co5 169.1(14) . . . . ?
O3 Co1 O3W Co2 125.4(2) 3_757 . . . ?
O1W Co1 O3W Co2 -58.37(19) . . . . ?
O9 Co1 O3W Co2 34.8(2) 3_767 . . . ?
O16 Co1 O3W Co2 -145.59(19) 2_646 . . . ?
O2W Co1 O3W Co2 -53.7(15) . . . . ?
O1 Co5 O3W Co1 113.0(2) 4_566 . . . ?
O4 Co5 O3W Co1 27.0(2) 3_757 . . . ?
O11 Co5 O3W Co1 -151.2(2) 3_667 . . . ?
N4 Co5 O3W Co1 -115.4(10) 4_566 . . . ?
O4W Co5 O3W Co1 -61.0(2) . . . . ?
O1 Co5 O3W Co2 -26.7(2) 4_566 . . . ?
O4 Co5 O3W Co2 -112.69(19) 3_757 . . . ?
O11 Co5 O3W Co2 69.07(18) 3_667 . . . ?
N4 Co5 O3W Co2 104.8(10) 4_566 . . . ?
O4W Co5 O3W Co2 159.3(2) . . . . ?
O2 Co2 O3W Co1 -89.7(2) 4_566 . . . ?
O12 Co2 O3W Co1 172.5(2) 3_667 . . . ?
O10 Co2 O3W Co1 -0.7(2) 3_767 . . . ?
N2 Co2 O3W Co1 149(2) 3_767 . . . ?
O8 Co2 O3W Co1 83.26(19) 1_455 . . . ?
O2 Co2 O3W Co5 49.98(19) 4_566 . . . ?
O12 Co2 O3W Co5 -47.81(19) 3_667 . . . ?
O10 Co2 O3W Co5 139.03(17) 3_767 . . . ?
N2 Co2 O3W Co5 -71(2) 3_767 . . . ?
O8 Co2 O3W Co5 -137.02(17) 1_455 . . . ?
C5 N1 C1 C2 -1.9(10) . . . . ?
Co4 N1 C1 C2 178.5(6) . . . . ?
N1 C1 C2 C3 3.3(12) . . . . ?
N1 C1 C2 C6 -178.0(7) . . . . ?
C1 C2 C3 C4 -1.5(12) . . . . ?
C6 C2 C3 C4 179.8(8) . . . . ?
C2 C3 C4 C5 -1.3(12) . . . . ?
C2 C3 C4 C13 179.2(8) . . . . ?
C1 N1 C5 C4 -1.2(11) . . . . ?
Co4 N1 C5 C4 178.3(6) . . . . ?
C3 C4 C5 N1 2.8(12) . . . . ?
C13 C4 C5 N1 -177.7(7) . . . . ?
C1 C2 C6 C7 34.6(12) . . . . ?
C3 C2 C6 C7 -146.7(9) . . . . ?
C1 C2 C6 C11 -146.8(8) . . . . ?
C3 C2 C6 C11 31.9(13) . . . . ?
C11 C6 C7 C8 4.9(14) . . . . ?
C2 C6 C7 C8 -176.5(8) . . . . ?
C6 C7 C8 C9 -0.7(14) . . . . ?
C7 C8 C9 C10 -4.1(13) . . . . ?
C7 C8 C9 C12 176.7(8) . . . . ?
C8 C9 C10 C11 4.5(13) . . . . ?
C12 C9 C10 C11 -176.3(8) . . . . ?
C9 C10 C11 C6 -0.3(14) . . . . ?
C7 C6 C11 C10 -4.4(14) . . . . ?
C2 C6 C11 C10 177.0(8) . . . . ?
Co5 O4 C12 O3 -1.9(10) 3_757 . . . ?
Co5 O4 C12 C9 175.8(4) 3_757 . . . ?
Co1 O3 C12 O4 -31.4(11) 3_757 . . . ?
Co1 O3 C12 C9 150.7(5) 3_757 . . . ?
C8 C9 C12 O4 164.6(7) . . . . ?
C10 C9 C12 O4 -14.6(11) . . . . ?
C8 C9 C12 O3 -17.4(10) . . . . ?
C10 C9 C12 O3 163.4(7) . . . . ?
C3 C4 C13 C14 27.5(15) . . . . ?
C5 C4 C13 C14 -151.9(10) . . . . ?
C3 C4 C13 C18 -145.4(9) . . . . ?
C5 C4 C13 C18 35.2(12) . . . . ?
C18 C13 C14 C15 -11.8(16) . . . . ?
C4 C13 C14 C15 175.0(10) . . . . ?
C13 C14 C15 C16 0.7(19) . . . . ?
C14 C15 C16 C17 11.2(15) . . . . ?
C14 C15 C16 C19 -177.7(9) . . . . ?
C15 C16 C17 C18 -11.4(13) . . . . ?
C19 C16 C17 C18 177.1(8) . . . . ?
C16 C17 C18 C13 0.2(14) . . . . ?
C14 C13 C18 C17 11.2(14) . . . . ?
C4 C13 C18 C17 -175.2(8) . . . . ?
Co5 O1 C19 O2 -24.1(10) 4_565 . . . ?
Co5 O1 C19 C16 156.6(5) 4_565 . . . ?
Co2 O2 C19 O1 -19.3(9) 4_565 . . . ?
Co2 O2 C19 C16 160.0(5) 4_565 . . . ?
C15 C16 C19 O1 158.3(8) . . . . ?
C17 C16 C19 O1 -30.9(10) . . . . ?
C15 C16 C19 O2 -21.0(11) . . . . ?
C17 C16 C19 O2 149.7(7) . . . . ?
C24 N2 C20 C21 -2.1(9) . . . . ?
Co2 N2 C20 C21 178.8(5) 3_767 . . . ?
N2 C20 C21 C22 2.2(10) . . . . ?
N2 C20 C21 C25 -176.2(6) . . . . ?
C20 C21 C22 C23 -1.0(10) . . . . ?
C25 C21 C22 C23 177.4(6) . . . . ?
C21 C22 C23 C24 -0.3(10) . . . . ?
C21 C22 C23 C32 -178.6(6) . . . . ?
C20 N2 C24 C23 0.6(9) . . . . ?
Co2 N2 C24 C23 179.8(5) 3_767 . . . ?
C22 C23 C24 N2 0.5(10) . . . . ?
C32 C23 C24 N2 178.9(6) . . . . ?
C20 C21 C25 C26 21.3(10) . . . . ?
C22 C21 C25 C26 -157.1(7) . . . . ?
C20 C21 C25 C30 -162.7(8) . . . . ?
C22 C21 C25 C30 19.0(11) . . . . ?
C30 C25 C26 C27 1.2(12) . . . . ?
C21 C25 C26 C27 177.6(7) . . . . ?
C25 C26 C27 C28 -0.9(12) . . . . ?
C26 C27 C28 C29 0.1(12) . . . . ?
C26 C27 C28 C31 -176.2(7) . . . . ?
C27 C28 C29 C30 0.2(13) . . . . ?
C31 C28 C29 C30 176.5(8) . . . . ?
C26 C25 C30 C29 -0.9(14) . . . . ?
C21 C25 C30 C29 -177.0(8) . . . . ?
C28 C29 C30 C25 0.2(16) . . . . ?
Co3 O8 C31 O7 46.9(7) 1_655 . . . ?
Co2 O8 C31 O7 -71.5(7) 1_655 . . . ?
Co3 O8 C31 C28 -135.2(4) 1_655 . . . ?
Co2 O8 C31 C28 106.4(5) 1_655 . . . ?
C29 C28 C31 O7 -6.3(10) . . . . ?
C27 C28 C31 O7 169.9(6) . . . . ?
C29 C28 C31 O8 175.7(7) . . . . ?
C27 C28 C31 O8 -8.1(9) . . . . ?
C22 C23 C32 C33 31.3(10) . . . . ?
C24 C23 C32 C33 -147.0(7) . . . . ?
C22 C23 C32 C37 -149.7(7) . . . . ?
C24 C23 C32 C37 32.0(9) . . . . ?
C37 C32 C33 C34 -2.0(11) . . . . ?
C23 C32 C33 C34 177.0(7) . . . . ?
C32 C33 C34 C35 -0.7(11) . . . . ?
C33 C34 C35 C36 2.8(10) . . . . ?
C33 C34 C35 C38 -174.2(6) . . . . ?
C34 C35 C36 C37 -2.2(10) . . . . ?
C38 C35 C36 C37 174.8(6) . . . . ?
C35 C36 C37 C32 -0.5(10) . . . . ?
C33 C32 C37 C36 2.6(10) . . . . ?
C23 C32 C37 C36 -176.4(6) . . . . ?
Co3 O5 C38 O6 22.1(10) . . . . ?
Co3 O5 C38 C35 -159.2(4) . . . . ?
Co4 O6 C38 O5 14.0(9) . . . . ?
Co4 O6 C38 C35 -164.7(4) . . . . ?
C34 C35 C38 O5 149.4(6) . . . . ?
C36 C35 C38 O5 -27.5(9) . . . . ?
C34 C35 C38 O6 -31.7(9) . . . . ?
C36 C35 C38 O6 151.4(6) . . . . ?
C43 N3 C39 C40 -0.4(9) . . . . ?
Co3 N3 C39 C40 -180.0(5) . . . . ?
N3 C39 C40 C41 -1.7(10) . . . . ?
N3 C39 C40 C51 179.4(6) . . . . ?
C39 C40 C41 C42 1.6(10) . . . . ?
C51 C40 C41 C42 -179.6(6) . . . . ?
C40 C41 C42 C43 0.5(10) . . . . ?
C40 C41 C42 C44 -178.3(6) . . . . ?
C39 N3 C43 C42 2.8(9) . . . . ?
Co3 N3 C43 C42 -177.6(5) . . . . ?
C41 C42 C43 N3 -2.9(10) . . . . ?
C44 C42 C43 N3 176.0(6) . . . . ?
C41 C42 C44 C49 -15.2(11) . . . . ?
C43 C42 C44 C49 166.0(7) . . . . ?
C41 C42 C44 C45 162.9(7) . . . . ?
C43 C42 C44 C45 -16.0(9) . . . . ?
C49 C44 C45 C46 1.6(11) . . . . ?
C42 C44 C45 C46 -176.6(6) . . . . ?
C44 C45 C46 C47 -1.2(11) . . . . ?
C45 C46 C47 C48 -0.2(10) . . . . ?
C45 C46 C47 C50 177.9(6) . . . . ?
C46 C47 C48 C49 1.2(12) . . . . ?
C50 C47 C48 C49 -176.9(7) . . . . ?
C47 C48 C49 C44 -0.8(13) . . . . ?
C45 C44 C49 C48 -0.6(12) . . . . ?
C42 C44 C49 C48 177.5(8) . . . . ?
Co1 O9 C50 O10 -19.7(8) 3_767 . . . ?
Co1 O9 C50 C47 157.6(4) 3_767 . . . ?
Co2 O10 C50 O9 -46.0(7) 3_767 . . . ?
Co3 O10 C50 O9 73.8(6) 3_767 . . . ?
Co2 O10 C50 C47 136.7(4) 3_767 . . . ?
Co3 O10 C50 C47 -103.5(5) 3_767 . . . ?
C46 C47 C50 O9 -173.8(6) . . . . ?
C48 C47 C50 O9 4.3(9) . . . . ?
C46 C47 C50 O10 3.7(8) . . . . ?
C48 C47 C50 O10 -178.2(6) . . . . ?
C39 C40 C51 C52 -30.5(10) . . . . ?
C41 C40 C51 C52 150.7(7) . . . . ?
C39 C40 C51 C56 146.3(7) . . . . ?
C41 C40 C51 C56 -32.5(10) . . . . ?
C56 C51 C52 C53 -0.2(11) . . . . ?
C40 C51 C52 C53 176.6(6) . . . . ?
C51 C52 C53 C54 0.6(11) . . . . ?
C52 C53 C54 C55 0.3(10) . . . . ?
C52 C53 C54 C57 -176.1(6) . . . . ?
C53 C54 C55 C56 -1.7(11) . . . . ?
C57 C54 C55 C56 174.6(7) . . . . ?
C54 C55 C56 C51 2.2(12) . . . . ?
C52 C51 C56 C55 -1.2(11) . . . . ?
C40 C51 C56 C55 -178.0(7) . . . . ?
Co2 O12 C57 O11 -20.2(10) 3_667 . . . ?
Co2 O12 C57 C54 158.7(4) 3_667 . . . ?
Co5 O11 C57 O12 -20.9(9) 3_667 . . . ?
Co5 O11 C57 C54 160.3(4) 3_667 . . . ?
C53 C54 C57 O12 33.1(9) . . . . ?
C55 C54 C57 O12 -143.2(6) . . . . ?
C53 C54 C57 O11 -148.0(6) . . . . ?
C55 C54 C57 O11 35.7(9) . . . . ?
C62 N4 C58 C59 1.6(11) . . . . ?
Co5 N4 C58 C59 -176.5(6) 4_565 . . . ?
N4 C58 C59 C60 -3.9(13) . . . . ?
N4 C58 C59 C63 176.8(7) . . . . ?
C58 C59 C60 C61 2.5(13) . . . . ?
C63 C59 C60 C61 -178.3(8) . . . . ?
C59 C60 C61 C62 0.8(12) . . . . ?
C59 C60 C61 C70 -179.4(8) . . . . ?
C58 N4 C62 C61 2.1(11) . . . . ?
Co5 N4 C62 C61 -179.8(6) 4_565 . . . ?
C60 C61 C62 N4 -3.3(12) . . . . ?
C70 C61 C62 N4 177.0(7) . . . . ?
C60 C59 C63 C68 -27.9(16) . . . . ?
C58 C59 C63 C68 151.3(10) . . . . ?
C60 C59 C63 C64 140.7(9) . . . . ?
C58 C59 C63 C64 -40.1(13) . . . . ?
C68 C63 C64 C65 -12.7(15) . . . . ?
C59 C63 C64 C65 177.7(9) . . . . ?
C63 C64 C65 C66 0.2(15) . . . . ?
C64 C65 C66 C67 11.9(14) . . . . ?
C64 C65 C66 C69 -176.0(8) . . . . ?
C65 C66 C67 C68 -11.6(16) . . . . ?
C69 C66 C67 C68 176.8(9) . . . . ?
C64 C63 C68 C67 13.5(17) . . . . ?
C59 C63 C68 C67 -177.8(10) . . . . ?
C66 C67 C68 C63 -1.4(19) . . . . ?
Co4 O14 C69 O13 13.4(11) . . . . ?
Co4 O14 C69 C66 -168.1(5) . . . . ?
Co3 O13 C69 O14 10.6(9) . . . . ?
Co3 O13 C69 C66 -167.8(5) . . . . ?
C67 C66 C69 O14 -167.4(9) . . . . ?
C65 C66 C69 O14 21.1(10) . . . . ?
C67 C66 C69 O13 11.2(12) . . . . ?
C65 C66 C69 O13 -160.3(7) . . . . ?
C62 C61 C70 C75 -162.9(14) . . . . ?
C60 C61 C70 C75 17.3(17) . . . . ?
C62 C61 C70 C75' 151.9(15) . . . . ?
C60 C61 C70 C75' -27.9(18) . . . . ?
C62 C61 C70 C71' -32.9(16) . . . . ?
C60 C61 C70 C71' 147.4(15) . . . . ?
C62 C61 C70 C71 19.4(14) . . . . ?
C60 C61 C70 C71 -160.4(12) . . . . ?
C75 C70 C71 C72 5(2) . . . . ?
C75' C70 C71 C72 43(2) . . . . ?
C71' C70 C71 C72 -77.2(18) . . . . ?
C61 C70 C71 C72 -177.0(12) . . . . ?
C70 C71 C72 C73 -1(2) . . . . ?
C75' C70 C75 C74 -81(3) . . . . ?
C71' C70 C75 C74 42(2) . . . . ?
C71 C70 C75 C74 -4(3) . . . . ?
C61 C70 C75 C74 178.3(15) . . . . ?
C73 C74 C75 C70 -1(3) . . . . ?
C75 C70 C71' C72' -42(2) . . . . ?
C75' C70 C71' C72' -5(3) . . . . ?
C71 C70 C71' C72' 73(2) . . . . ?
C61 C70 C71' C72' -180.0(17) . . . . ?
C70 C71' C72' C73 2(3) . . . . ?
C75 C70 C75' C74' 75(2) . . . . ?
C71' C70 C75' C74' 3(3) . . . . ?
C71 C70 C75' C74' -42(2) . . . . ?
C61 C70 C75' C74' 178.6(17) . . . . ?
C73 C74' C75' C70 0(3) . . . . ?
C75 C74 C73 C72 6(2) . . . . ?
C75 C74 C73 C72' -40(2) . . . . ?
C75 C74 C73 C74' 79(2) . . . . ?
C75 C74 C73 C76 -179.7(14) . . . . ?
C71 C72 C73 C74 -4(2) . . . . ?
C71 C72 C73 C72' 77.3(18) . . . . ?
C71 C72 C73 C74' -40.6(19) . . . . ?
C71 C72 C73 C76 -179.2(12) . . . . ?
C71' C72' C73 C74 38(2) . . . . ?
C71' C72' C73 C72 -77(2) . . . . ?
C71' C72' C73 C74' 1(3) . . . . ?
C71' C72' C73 C76 178.9(16) . . . . ?
C75' C74' C73 C74 -78(3) . . . . ?
C75' C74' C73 C72 42(2) . . . . ?
C75' C74' C73 C72' -3(3) . . . . ?
C75' C74' C73 C76 180.0(17) . . . . ?
Co4 O15 C76 O16 -5.3(10) 2_656 . . . ?
Co4 O15 C76 C73 173.5(4) 2_656 . . . ?
Co1 O16 C76 O15 5.3(10) 2_656 . . . ?
Co1 O16 C76 C73 -173.5(4) 2_656 . . . ?
C74 C73 C76 O15 -22.2(15) . . . . ?
C72 C73 C76 O15 152.5(10) . . . . ?
C72' C73 C76 O15 -156.0(14) . . . . ?
C74' C73 C76 O15 21.5(16) . . . . ?
C74 C73 C76 O16 156.7(13) . . . . ?
C72 C73 C76 O16 -28.6(12) . . . . ?
C72' C73 C76 O16 22.9(15) . . . . ?
C74' C73 C76 O16 -159.6(14) . . . . ?
C79 N5 C77 O17 162(2) . . . . ?
C78 N5 C77 O17 4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.267
_database_code_depnum_ccdc_archive 'CCDC 928536'
#######################################################################
#
#                 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_zz

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28 Co3 N2 O14'
_chemical_formula_weight         937.43

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   22.476(5)
_cell_length_b                   7.7060(18)
_cell_length_c                   22.255(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.056(11)
_cell_angle_gamma                90.00
_cell_volume                     3769.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1900
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_T_max  0.7795
_exptl_absorpt_process_details   sadabs

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16607
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         28.38
_reflns_number_total             4679
_reflns_number_gt                4333
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0440P)²+5.3752P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4679
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.586564(9) -0.19299(3) 0.091002(9) 0.01697(7) Uani 1 1 d . . .
Co2 Co 0.5000 -0.5000 0.0000 0.01658(8) Uani 1 2 d S . .
O1 O 0.99325(5) 0.20204(16) 0.06118(6) 0.0226(2) Uani 1 1 d . . .
O2 O 1.02652(6) 0.2948(2) 0.15463(6) 0.0370(4) Uani 1 1 d . . .
O3 O 0.62964(7) 0.2018(2) 0.51944(6) 0.0378(4) Uani 1 1 d . . .
O4 O 0.55145(7) 0.3365(2) 0.45974(6) 0.0329(3) Uani 1 1 d . . .
O5 O 0.62679(7) -0.42222(18) 0.12693(7) 0.0346(3) Uani 1 1 d . . .
O6 O 0.57624(7) -0.61662(18) 0.06039(7) 0.0344(3) Uani 1 1 d . . .
O1W O 0.54358(7) 0.0423(2) 0.05561(8) 0.0446(4) Uani 1 1 d . . .
N1 N 0.65458(6) -0.05063(18) 0.14903(6) 0.0173(3) Uani 1 1 d . . .
C1 C 0.98437(7) 0.2321(2) 0.11500(8) 0.0225(3) Uani 1 1 d . . .
C2 C 0.92401(7) 0.1966(2) 0.13010(8) 0.0225(3) Uani 1 1 d . . .
C3 C 0.87238(8) 0.1753(3) 0.08430(8) 0.0259(4) Uani 1 1 d . . .
H3 H 0.8750 0.1836 0.0432 0.031 Uiso 1 1 calc R . .
C4 C 0.81675(8) 0.1417(3) 0.09976(8) 0.0259(4) Uani 1 1 d . . .
H4 H 0.7820 0.1317 0.0689 0.031 Uiso 1 1 calc R . .
C5 C 0.81248(7) 0.1228(2) 0.16107(7) 0.0194(3) Uani 1 1 d . . .
C6 C 0.86461(8) 0.1439(3) 0.20650(8) 0.0268(4) Uani 1 1 d . . .
H6 H 0.8626 0.1307 0.2476 0.032 Uiso 1 1 calc R . .
C7 C 0.91944(8) 0.1842(3) 0.19112(8) 0.0306(4) Uani 1 1 d . . .
H7A H 0.9536 0.2033 0.2220 0.037 Uiso 1 1 calc R . .
C8 C 0.75342(7) 0.0806(2) 0.17763(7) 0.0178(3) Uani 1 1 d . . .
C9 C 0.70878(7) -0.0106(2) 0.13682(7) 0.0180(3) Uani 1 1 d . . .
H9 H 0.7171 -0.0452 0.0994 0.022 Uiso 1 1 calc R . .
C10 C 0.64276(7) -0.0013(2) 0.20286(7) 0.0196(3) Uani 1 1 d . . .
H10 H 0.6049 -0.0282 0.2111 0.023 Uiso 1 1 calc R . .
C11 C 0.68417(7) 0.0881(2) 0.24721(7) 0.0192(3) Uani 1 1 d . . .
C12 C 0.74052(7) 0.1285(2) 0.23420(7) 0.0209(3) Uani 1 1 d . . .
H12 H 0.7695 0.1871 0.2630 0.025 Uiso 1 1 calc R . .
C13 C 0.66565(7) 0.1353(2) 0.30536(7) 0.0209(3) Uani 1 1 d . . .
C14 C 0.70437(8) 0.1179(2) 0.36209(8) 0.0258(3) Uani 1 1 d . . .
H14 H 0.7443 0.0815 0.3646 0.031 Uiso 1 1 calc R . .
C15 C 0.68377(8) 0.1546(3) 0.41532(8) 0.0274(4) Uani 1 1 d . . .
H15 H 0.7098 0.1406 0.4534 0.033 Uiso 1 1 calc R . .
C16 C 0.62454(8) 0.2121(2) 0.41207(8) 0.0218(3) Uani 1 1 d . . .
C17 C 0.58606(8) 0.2327(3) 0.35516(8) 0.0298(4) Uani 1 1 d . . .
H17 H 0.5467 0.2735 0.3526 0.036 Uiso 1 1 calc R . .
C18 C 0.60612(9) 0.1930(3) 0.30236(8) 0.0307(4) Uani 1 1 d . . .
H18 H 0.5798 0.2047 0.2643 0.037 Uiso 1 1 calc R . .
C19 C 0.60058(8) 0.2546(2) 0.46835(7) 0.0220(3) Uani 1 1 d . . .
C20 C 0.61564(10) -0.5703(3) 0.10602(10) 0.0353(4) Uani 1 1 d . . .
H20 H 0.6397 -0.6585 0.1269 0.042 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.0302(14) 6 ?
Co1 O5 2.0676(14) . ?
Co1 N1 2.0938(13) . ?
Co1 O1W 2.1266(16) . ?
Co1 O2 2.1527(14) 3_445 ?
Co1 O1 2.2164(13) 3_445 ?
Co2 O4 2.0395(13) 2_645 ?
Co2 O4 2.0395(13) 6 ?
Co2 O1 2.0945(12) 7_645 ?
Co2 O1 2.0945(12) 3_445 ?
Co2 O6 2.1420(14) . ?
Co2 O6 2.1420(14) 5_645 ?
O1 C1 1.276(2) . ?
O1 Co2 2.0946(12) 3 ?
O1 Co1 2.2164(13) 3 ?
O2 C1 1.249(2) . ?
O2 Co1 2.1526(14) 3 ?
O3 C19 1.255(2) . ?
O3 Co1 2.0304(14) 6_556 ?
O4 C19 1.252(2) . ?
O4 Co2 2.0395(13) 2_665 ?
O5 C20 1.238(2) . ?
O6 C20 1.252(2) . ?
N1 C10 1.335(2) . ?
N1 C9 1.3384(19) . ?
C1 C2 1.489(2) . ?
C2 C3 1.385(2) . ?
C2 C7 1.386(2) . ?
C3 C4 1.389(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(2) . ?
C5 C8 1.486(2) . ?
C6 C7 1.381(2) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.394(2) . ?
C8 C12 1.399(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(2) . ?
C11 C13 1.485(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(2) . ?
C13 C18 1.398(2) . ?
C14 C15 1.388(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(2) . ?
C16 C19 1.499(2) . ?
C17 C18 1.378(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O5 91.91(7) 6 . ?
O3 Co1 N1 95.44(6) 6 . ?
O5 Co1 N1 90.29(6) . . ?
O3 Co1 O1W 89.54(7) 6 . ?
O5 Co1 O1W 178.51(7) . . ?
N1 Co1 O1W 89.91(6) . . ?
O3 Co1 O2 169.03(5) 6 3_445 ?
O5 Co1 O2 89.53(7) . 3_445 ?
N1 Co1 O2 95.42(5) . 3_445 ?
O1W Co1 O2 88.98(7) . 3_445 ?
O3 Co1 O1 109.23(5) 6 3_445 ?
O5 Co1 O1 96.55(5) . 3_445 ?
N1 Co1 O1 154.07(5) . 3_445 ?
O1W Co1 O1 82.64(5) . 3_445 ?
O2 Co1 O1 59.80(5) 3_445 3_445 ?
O4 Co2 O4 180.00(6) 2_645 6 ?
O4 Co2 O1 87.21(5) 2_645 7_645 ?
O4 Co2 O1 92.79(5) 6 7_645 ?
O4 Co2 O1 92.79(5) 2_645 3_445 ?
O4 Co2 O1 87.21(5) 6 3_445 ?
O1 Co2 O1 180.0 7_645 3_445 ?
O4 Co2 O6 85.29(6) 2_645 . ?
O4 Co2 O6 94.71(6) 6 . ?
O1 Co2 O6 86.50(5) 7_645 . ?
O1 Co2 O6 93.50(5) 3_445 . ?
O4 Co2 O6 94.71(6) 2_645 5_645 ?
O4 Co2 O6 85.29(6) 6 5_645 ?
O1 Co2 O6 93.50(5) 7_645 5_645 ?
O1 Co2 O6 86.50(5) 3_445 5_645 ?
O6 Co2 O6 180.00(6) . 5_645 ?
C1 O1 Co2 142.39(12) . 3 ?
C1 O1 Co1 88.64(9) . 3 ?
Co2 O1 Co1 105.87(5) 3 3 ?
C1 O2 Co1 92.27(10) . 3 ?
C19 O3 Co1 118.58(12) . 6_556 ?
C19 O4 Co2 143.85(13) . 2_665 ?
C20 O5 Co1 127.17(13) . . ?
C20 O6 Co2 136.63(13) . . ?
C10 N1 C9 118.47(13) . . ?
C10 N1 Co1 116.48(10) . . ?
C9 N1 Co1 125.02(11) . . ?
O2 C1 O1 119.27(15) . . ?
O2 C1 C2 120.27(15) . . ?
O1 C1 C2 120.45(15) . . ?
C3 C2 C7 119.37(15) . . ?
C3 C2 C1 121.22(15) . . ?
C7 C2 C1 119.41(15) . . ?
C2 C3 C4 119.94(16) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.74(15) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.68(14) . . ?
C6 C5 C8 120.46(14) . . ?
C4 C5 C8 120.86(14) . . ?
C7 C6 C5 120.46(16) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.71(16) . . ?
C6 C7 H7A 119.6 . . ?
C2 C7 H7A 119.6 . . ?
C9 C8 C12 117.57(14) . . ?
C9 C8 C5 120.49(14) . . ?
C12 C8 C5 121.94(14) . . ?
N1 C9 C8 123.06(14) . . ?
N1 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
N1 C10 C11 123.29(14) . . ?
N1 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C12 117.81(14) . . ?
C10 C11 C13 118.17(14) . . ?
C12 C11 C13 124.01(14) . . ?
C11 C12 C8 119.78(14) . . ?
C11 C12 H12 120.1 . . ?
C8 C12 H12 120.1 . . ?
C14 C13 C18 119.21(15) . . ?
C14 C13 C11 122.32(15) . . ?
C18 C13 C11 118.42(15) . . ?
C13 C14 C15 120.08(16) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.45(16) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.49(15) . . ?
C17 C16 C19 118.29(15) . . ?
C15 C16 C19 122.21(16) . . ?
C18 C17 C16 120.06(16) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.68(17) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
O4 C19 O3 125.29(15) . . ?
O4 C19 C16 116.21(15) . . ?
O3 C19 C16 118.46(15) . . ?
O5 C20 O6 128.40(18) . . ?
O5 C20 H20 115.8 . . ?
O6 C20 H20 115.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Co1 O5 C20 -71.4(2) 6 . . . ?
N1 Co1 O5 C20 -166.90(19) . . . . ?
O1W Co1 O5 C20 95(2) . . . . ?
O2 Co1 O5 C20 97.68(19) 3_445 . . . ?
O1 Co1 O5 C20 38.2(2) 3_445 . . . ?
O4 Co2 O6 C20 -111.4(2) 2_645 . . . ?
O4 Co2 O6 C20 68.6(2) 6 . . . ?
O1 Co2 O6 C20 161.1(2) 7_645 . . . ?
O1 Co2 O6 C20 -18.9(2) 3_445 . . . ?
O6 Co2 O6 C20 -71(3) 5_645 . . . ?
O3 Co1 N1 C10 175.06(13) 6 . . . ?
O5 Co1 N1 C10 -93.00(13) . . . . ?
O1W Co1 N1 C10 85.53(13) . . . . ?
O2 Co1 N1 C10 -3.45(13) 3_445 . . . ?
O1 Co1 N1 C10 12.7(2) 3_445 . . . ?
O3 Co1 N1 C9 -6.88(14) 6 . . . ?
O5 Co1 N1 C9 85.06(14) . . . . ?
O1W Co1 N1 C9 -96.41(14) . . . . ?
O2 Co1 N1 C9 174.62(14) 3_445 . . . ?
O1 Co1 N1 C9 -169.20(12) 3_445 . . . ?
Co1 O2 C1 O1 1.27(19) 3 . . . ?
Co1 O2 C1 C2 -177.44(15) 3 . . . ?
Co2 O1 C1 O2 113.4(2) 3 . . . ?
Co1 O1 C1 O2 -1.23(18) 3 . . . ?
Co2 O1 C1 C2 -67.9(3) 3 . . . ?
Co1 O1 C1 C2 177.48(16) 3 . . . ?
O2 C1 C2 C3 161.33(19) . . . . ?
O1 C1 C2 C3 -17.4(3) . . . . ?
O2 C1 C2 C7 -18.8(3) . . . . ?
O1 C1 C2 C7 162.50(18) . . . . ?
C7 C2 C3 C4 -0.1(3) . . . . ?
C1 C2 C3 C4 179.77(18) . . . . ?
C2 C3 C4 C5 -2.3(3) . . . . ?
C3 C4 C5 C6 2.1(3) . . . . ?
C3 C4 C5 C8 -177.78(17) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C8 C5 C6 C7 -179.59(18) . . . . ?
C5 C6 C7 C2 -3.0(3) . . . . ?
C3 C2 C7 C6 2.7(3) . . . . ?
C1 C2 C7 C6 -177.14(19) . . . . ?
C6 C5 C8 C9 -152.55(17) . . . . ?
C4 C5 C8 C9 27.3(3) . . . . ?
C6 C5 C8 C12 26.9(3) . . . . ?
C4 C5 C8 C12 -153.24(18) . . . . ?
C10 N1 C9 C8 -0.2(2) . . . . ?
Co1 N1 C9 C8 -178.18(12) . . . . ?
C12 C8 C9 N1 1.2(3) . . . . ?
C5 C8 C9 N1 -179.30(15) . . . . ?
C9 N1 C10 C11 -0.7(3) . . . . ?
Co1 N1 C10 C11 177.52(13) . . . . ?
N1 C10 C11 C12 0.4(3) . . . . ?
N1 C10 C11 C13 -179.82(16) . . . . ?
C10 C11 C12 C8 0.7(3) . . . . ?
C13 C11 C12 C8 -179.07(16) . . . . ?
C9 C8 C12 C11 -1.4(3) . . . . ?
C5 C8 C12 C11 179.07(16) . . . . ?
C10 C11 C13 C14 137.42(18) . . . . ?
C12 C11 C13 C14 -42.8(3) . . . . ?
C10 C11 C13 C18 -40.1(2) . . . . ?
C12 C11 C13 C18 139.68(19) . . . . ?
C18 C13 C14 C15 1.1(3) . . . . ?
C11 C13 C14 C15 -176.38(17) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C14 C15 C16 C19 -179.50(17) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C19 C16 C17 C18 -179.19(18) . . . . ?
C16 C17 C18 C13 -1.4(3) . . . . ?
C14 C13 C18 C17 0.2(3) . . . . ?
C11 C13 C18 C17 177.77(18) . . . . ?
Co2 O4 C19 O3 27.0(4) 2_665 . . . ?
Co2 O4 C19 C16 -155.29(16) 2_665 . . . ?
Co1 O3 C19 O4 15.8(3) 6_556 . . . ?
Co1 O3 C19 C16 -161.80(12) 6_556 . . . ?
C17 C16 C19 O4 -13.1(3) . . . . ?
C15 C16 C19 O4 166.39(18) . . . . ?
C17 C16 C19 O3 164.78(19) . . . . ?
C15 C16 C19 O3 -15.8(3) . . . . ?
Co1 O5 C20 O6 -3.3(4) . . . . ?
Co2 O6 C20 O5 -10.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.38
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 928993'
#######################################################################
#
#                 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_dt121011c_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H18 N2 O5 Zn'
_chemical_formula_weight         455.75

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   17.343(17)
_cell_length_b                   15.231(15)
_cell_length_c                   8.426(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.09(2)
_cell_angle_gamma                90.00
_cell_volume                     1982(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7214
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         25.02
_reflns_number_total             1736
_reflns_number_gt                1524
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0651P)²+1.1627P] 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         1736
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 -0.01704(3) 0.7500 0.0425(2) Uani 1 2 d S . .
O1 O 0.39921(13) -0.00866(13) 0.8576(3) 0.0498(6) Uani 1 1 d . . .
O2 O 0.41367(13) 0.09173(15) 1.0637(3) 0.0544(6) Uani 1 1 d . . .
N1 N 0.0000 0.38132(19) 0.2500 0.0330(7) Uani 1 2 d S . .
C8 C 0.07085(15) 0.24414(16) 0.3812(3) 0.0293(5) Uani 1 1 d . . .
C1 C 0.37521(17) 0.06017(19) 0.9069(4) 0.0416(7) Uani 1 1 d . . .
C5 C 0.14865(15) 0.19749(16) 0.5187(3) 0.0312(6) Uani 1 1 d . . .
C10 C 0.0000 0.1983(2) 0.2500 0.0327(8) Uani 1 2 d S . .
H10A H 0.0000 0.1372 0.2500 0.039 Uiso 1 2 calc SR . .
C9 C 0.06650(15) 0.33542(16) 0.3773(3) 0.0311(5) Uani 1 1 d . . .
H9A H 0.1115 0.3666 0.4665 0.037 Uiso 1 1 calc R . .
C7 C 0.24637(17) 0.07252(19) 0.6025(4) 0.0457(7) Uani 1 1 d . . .
H7A H 0.2623 0.0190 0.5728 0.055 Uiso 1 1 calc R . .
C2 C 0.29547(16) 0.10814(18) 0.7740(3) 0.0376(6) Uani 1 1 d . . .
C4 C 0.19808(17) 0.23327(18) 0.6892(3) 0.0387(6) Uani 1 1 d . . .
H4A H 0.1826 0.2871 0.7184 0.046 Uiso 1 1 calc R . .
C3 C 0.27036(17) 0.1884(2) 0.8151(3) 0.0413(6) Uani 1 1 d . . .
H3A H 0.3022 0.2125 0.9279 0.050 Uiso 1 1 calc R . .
C6 C 0.17434(17) 0.11695(19) 0.4776(4) 0.0443(7) Uani 1 1 d . . .
H6A H 0.1426 0.0928 0.3648 0.053 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.965(2) 6 ?
Zn1 O2 1.965(2) 5_657 ?
Zn1 N1 2.067(4) 7_556 ?
Zn1 O1 2.310(3) 2_656 ?
Zn1 O1 2.310(3) . ?
O1 C1 1.266(4) . ?
O2 C1 1.272(4) . ?
O2 Zn1 1.965(2) 5_657 ?
N1 C9 1.357(3) . ?
N1 C9 1.357(3) 2 ?
N1 Zn1 2.067(4) 7_556 ?
C8 C9 1.392(4) . ?
C8 C10 1.408(3) . ?
C8 C5 1.498(3) . ?
C1 C2 1.513(4) . ?
C5 C6 1.401(4) . ?
C5 C4 1.405(4) . ?
C10 C8 1.408(3) 2 ?
C10 H10A 0.9300 . ?
C9 H9A 0.9300 . ?
C7 C6 1.389(4) . ?
C7 C2 1.410(4) . ?
C7 H7A 0.9300 . ?
C2 C3 1.393(4) . ?
C4 C3 1.397(4) . ?
C4 H4A 0.9300 . ?
C3 H3A 0.9300 . ?
C6 H6A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O2 109.22(16) 6 5_657 ?
O2 Zn1 N1 125.39(8) 6 7_556 ?
O2 Zn1 N1 125.39(8) 5_657 7_556 ?
O2 Zn1 O1 98.97(12) 6 2_656 ?
O2 Zn1 O1 84.73(12) 5_657 2_656 ?
N1 Zn1 O1 86.83(5) 7_556 2_656 ?
O2 Zn1 O1 84.73(12) 6 . ?
O2 Zn1 O1 98.97(12) 5_657 . ?
N1 Zn1 O1 86.83(5) 7_556 . ?
O1 Zn1 O1 173.67(10) 2_656 . ?
C1 O1 Zn1 126.52(19) . . ?
C1 O2 Zn1 117.3(2) . 5_657 ?
C9 N1 C9 118.0(3) . 2 ?
C9 N1 Zn1 121.00(15) . 7_556 ?
C9 N1 Zn1 121.00(15) 2 7_556 ?
C9 C8 C10 117.3(2) . . ?
C9 C8 C5 120.8(2) . . ?
C10 C8 C5 121.9(2) . . ?
O1 C1 O2 123.9(2) . . ?
O1 C1 C2 118.9(3) . . ?
O2 C1 C2 117.1(3) . . ?
C6 C5 C4 118.5(2) . . ?
C6 C5 C8 120.0(2) . . ?
C4 C5 C8 121.5(2) . . ?
C8 C10 C8 120.5(3) . 2 ?
C8 C10 H10A 119.8 . . ?
C8 C10 H10A 119.8 2 . ?
N1 C9 C8 123.4(2) . . ?
N1 C9 H9A 118.3 . . ?
C8 C9 H9A 118.3 . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 H7A 119.9 . . ?
C2 C7 H7A 119.9 . . ?
C3 C2 C7 118.8(2) . . ?
C3 C2 C1 121.6(2) . . ?
C7 C2 C1 119.6(3) . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zn1 O1 C1 -133.6(2) 6 . . . ?
O2 Zn1 O1 C1 117.7(2) 5_657 . . . ?
N1 Zn1 O1 C1 -7.6(2) 7_556 . . . ?
O1 Zn1 O1 C1 -7.6(2) 2_656 . . . ?
Zn1 O1 C1 O2 -86.9(3) . . . . ?
Zn1 O1 C1 C2 94.0(3) . . . . ?
Zn1 O2 C1 O1 -12.7(4) 5_657 . . . ?
Zn1 O2 C1 C2 166.45(17) 5_657 . . . ?
C9 C8 C5 C6 -148.2(3) . . . . ?
C10 C8 C5 C6 30.9(3) . . . . ?
C9 C8 C5 C4 30.8(4) . . . . ?
C10 C8 C5 C4 -150.0(2) . . . . ?
C9 C8 C10 C8 1.45(17) . . . 2 ?
C5 C8 C10 C8 -177.7(3) . . . 2 ?
C9 N1 C9 C8 1.61(19) 2 . . . ?
Zn1 N1 C9 C8 -178.39(19) 7_556 . . . ?
C10 C8 C9 N1 -3.1(4) . . . . ?
C5 C8 C9 N1 176.1(2) . . . . ?
C6 C7 C2 C3 -0.1(4) . . . . ?
C6 C7 C2 C1 -178.3(3) . . . . ?
O1 C1 C2 C3 -174.0(3) . . . . ?
O2 C1 C2 C3 6.7(4) . . . . ?
O1 C1 C2 C7 4.1(4) . . . . ?
O2 C1 C2 C7 -175.1(3) . . . . ?
C6 C5 C4 C3 -1.0(4) . . . . ?
C8 C5 C4 C3 180.0(2) . . . . ?
C7 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C3 C4 178.0(2) . . . . ?
C5 C4 C3 C2 0.7(4) . . . . ?
C2 C7 C6 C5 -0.2(5) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C8 C5 C6 C7 179.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.079
_database_code_depnum_ccdc_archive 'CCDC 928994'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H36 Co2 N4 O12'
_chemical_formula_weight         930.63

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'
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                   9.690(3)
_cell_length_b                   11.998(4)
_cell_length_c                   19.891(7)
_cell_angle_alpha                96.548(4)
_cell_angle_beta                 99.122(4)
_cell_angle_gamma                113.712(4)
_cell_volume                     2049.6(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.545
_cell_measurement_theta_max      28.0965

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             956
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_process_details   sadabs

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29779
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7224
_reflns_number_gt                6085
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1072P)²+0.8040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7224
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1660
_refine_ls_wR_factor_gt          0.1576
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.95426(4) 0.97026(3) 0.767270(17) 0.02187(15) Uani 1 1 d . . .
Co2 Co 0.51931(4) 1.01599(3) 0.726748(16) 0.02131(15) Uani 1 1 d . . .
N1 N 0.5502(3) 1.12756(19) 1.21289(11) 0.0250(5) Uani 1 1 d . . .
N2 N 0.9781(3) 0.88675(19) 0.29385(11) 0.0247(5) Uani 1 1 d . . .
O1 O 0.7288(2) 1.10760(17) 0.79715(9) 0.0281(4) Uani 1 1 d . . .
O2 O 0.8875(2) 1.0358(2) 0.84900(10) 0.0348(5) Uani 1 1 d . . .
O3 O 0.5758(2) 1.87069(16) 1.22628(10) 0.0292(4) Uani 1 1 d . . .
O4 O 0.4398(3) 1.79876(18) 1.30199(11) 0.0367(5) Uani 1 1 d . . .
O5 O 0.5875(2) 0.95292(19) 0.64484(10) 0.0345(5) Uani 1 1 d . . .
O6 O 0.7418(2) 0.87888(18) 0.69861(9) 0.0291(4) Uani 1 1 d . . .
O7 O 0.9517(2) 0.14356(16) 0.28041(10) 0.0291(4) Uani 1 1 d . . .
O8 O 1.0812(3) 0.21292(18) 0.20207(11) 0.0387(5) Uani 1 1 d . . .
C1 C 0.7926(3) 1.0825(2) 0.84947(13) 0.0239(5) Uani 1 1 d . . .
C2 C 0.7573(3) 1.1136(2) 0.91842(13) 0.0248(5) Uani 1 1 d . . .
C3 C 0.8096(4) 1.0767(3) 0.97736(15) 0.0345(7) Uani 1 1 d . . .
H3 H 0.8710 1.0341 0.9749 0.041 Uiso 1 1 calc R . .
C4 C 0.7713(4) 1.1027(3) 1.03975(14) 0.0345(7) Uani 1 1 d . . .
H4 H 0.8083 1.0781 1.0787 0.041 Uiso 1 1 calc R . .
C5 C 0.6785(3) 1.1648(2) 1.04460(13) 0.0249(5) Uani 1 1 d . . .
C6 C 0.6260(3) 1.2020(3) 0.98503(14) 0.0317(6) Uani 1 1 d . . .
H6 H 0.5642 1.2442 0.9874 0.038 Uiso 1 1 calc R . .
C7 C 0.6648(3) 1.1770(3) 0.92318(14) 0.0313(6) Uani 1 1 d . . .
H7 H 0.6290 1.2025 0.8843 0.038 Uiso 1 1 calc R . .
C8 C 0.6322(3) 1.1914(2) 1.11024(13) 0.0240(5) Uani 1 1 d . . .
C9 C 0.6008(3) 1.1086(2) 1.15554(13) 0.0241(5) Uani 1 1 d . . .
H9 H 0.6156 1.0371 1.1456 0.029 Uiso 1 1 calc R . .
C10 C 0.5335(3) 1.2325(2) 1.22841(14) 0.0279(6) Uani 1 1 d . . .
H10 H 0.4994 1.2457 1.2684 0.033 Uiso 1 1 calc R . .
C11 C 0.5645(3) 1.3225(2) 1.18767(14) 0.0263(6) Uani 1 1 d . . .
C12 C 0.6128(3) 1.2994(2) 1.12748(14) 0.0277(6) Uani 1 1 d . . .
H12 H 0.6324 1.3567 1.0983 0.033 Uiso 1 1 calc R . .
C13 C 0.5490(3) 1.4399(2) 1.20740(14) 0.0276(6) Uani 1 1 d . . .
C14 C 0.4635(7) 1.4533(4) 1.2524(2) 0.0763(16) Uani 1 1 d . . .
H14 H 0.4116 1.3869 1.2727 0.092 Uiso 1 1 calc R . .
C15 C 0.4513(7) 1.5638(4) 1.2692(3) 0.0825(18) Uani 1 1 d . . .
H15 H 0.3915 1.5698 1.3004 0.099 Uiso 1 1 calc R . .
C16 C 0.5251(3) 1.6639(2) 1.24091(14) 0.0261(6) Uani 1 1 d . . .
C17 C 0.6096(7) 1.6494(3) 1.1966(3) 0.0850(18) Uani 1 1 d . . .
H17 H 0.6596 1.7150 1.1755 0.102 Uiso 1 1 calc R . .
C18 C 0.6251(7) 1.5409(4) 1.1813(3) 0.0883(19) Uani 1 1 d . . .
H18 H 0.6898 1.5369 1.1521 0.106 Uiso 1 1 calc R . .
C19 C 0.5128(3) 1.7846(2) 1.25814(14) 0.0257(6) Uani 1 1 d . . .
C20 C 0.6829(3) 0.9064(2) 0.64529(13) 0.0246(5) Uani 1 1 d . . .
C21 C 0.7264(3) 0.8798(2) 0.57798(13) 0.0240(5) Uani 1 1 d . . .
C22 C 0.8138(3) 0.8120(3) 0.57384(14) 0.0309(6) Uani 1 1 d . . .
H22 H 0.8390 0.7795 0.6117 0.037 Uiso 1 1 calc R . .
C23 C 0.8630(3) 0.7927(3) 0.51420(14) 0.0299(6) Uani 1 1 d . . .
H23 H 0.9217 0.7477 0.5124 0.036 Uiso 1 1 calc R . .
C24 C 0.8263(3) 0.8396(2) 0.45632(13) 0.0234(5) Uani 1 1 d . . .
C25 C 0.7382(3) 0.9063(3) 0.46054(14) 0.0323(6) Uani 1 1 d . . .
H25 H 0.7116 0.9378 0.4224 0.039 Uiso 1 1 calc R . .
C26 C 0.6894(3) 0.9267(3) 0.52075(14) 0.0310(6) Uani 1 1 d . . .
H26 H 0.6313 0.9721 0.5227 0.037 Uiso 1 1 calc R . .
C27 C 0.9188(3) 0.9022(2) 0.34889(13) 0.0224(5) Uani 1 1 d . . .
H27 H 0.9011 0.9725 0.3579 0.027 Uiso 1 1 calc R . .
C28 C 0.8825(3) 0.8177(2) 0.39314(13) 0.0235(5) Uani 1 1 d . . .
C29 C 0.9040(3) 0.7110(2) 0.37650(14) 0.0277(6) Uani 1 1 d . . .
H29 H 0.8787 0.6515 0.4042 0.033 Uiso 1 1 calc R . .
C30 C 0.9629(3) 0.6917(2) 0.31889(14) 0.0262(6) Uani 1 1 d . A .
C31 C 1.0002(3) 0.7840(2) 0.27979(14) 0.0283(6) Uani 1 1 d . . .
H31 H 1.0425 0.7741 0.2420 0.034 Uiso 1 1 calc R . .
C32 C 0.9801(3) 0.5745(2) 0.29955(14) 0.0279(6) Uani 1 1 d . . .
C33 C 0.9840(12) 0.5011(11) 0.3505(5) 0.013(3) Uani 0.29(2) 1 d P A 1
H33A H 0.9824 0.5282 0.3960 0.016 Uiso 0.29(2) 1 calc PR A 1
C34 C 0.9904(14) 0.3877(13) 0.3314(6) 0.015(3) Uani 0.29(2) 1 d P A 1
H34A H 0.9872 0.3372 0.3638 0.018 Uiso 0.29(2) 1 calc PR A 1
C36 C 1.0000(13) 0.4203(13) 0.2185(7) 0.017(3) Uani 0.29(2) 1 d P A 1
H36A H 1.0059 0.3939 0.1737 0.020 Uiso 0.29(2) 1 calc PR A 1
C37 C 0.9904(16) 0.5314(15) 0.2341(8) 0.023(3) Uani 0.29(2) 1 d P A 1
H37A H 0.9908 0.5781 0.1999 0.028 Uiso 0.29(2) 1 calc PR A 1
C33' C 0.911(2) 0.4757(9) 0.3278(8) 0.085(5) Uani 0.71(2) 1 d P A 2
H33B H 0.8507 0.4813 0.3590 0.102 Uiso 0.71(2) 1 calc PR A 2
C34' C 0.9248(19) 0.3673(9) 0.3126(8) 0.083(4) Uani 0.71(2) 1 d P A 2
H34B H 0.8800 0.3039 0.3361 0.100 Uiso 0.71(2) 1 calc PR A 2
C36' C 1.072(2) 0.4499(10) 0.2335(7) 0.074(4) Uani 0.71(2) 1 d P A 2
H36B H 1.1277 0.4428 0.2006 0.089 Uiso 0.71(2) 1 calc PR A 2
C37' C 1.0592(19) 0.5598(10) 0.2511(6) 0.068(3) Uani 0.71(2) 1 d P A 2
H37B H 1.1059 0.6252 0.2293 0.081 Uiso 0.71(2) 1 calc PR A 2
C35 C 1.0012(3) 0.3496(2) 0.26491(14) 0.0266(6) Uani 1 1 d . . .
C38 C 1.0124(3) 0.2287(2) 0.24745(14) 0.0270(6) Uani 1 1 d . A .
O1W O 0.2950(2) 0.92217(18) 0.65862(10) 0.0327(4) Uani 1 1 d . . .
O2W O 1.1771(2) 1.05984(18) 0.83498(10) 0.0340(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.0323(19) . ?
Co1 O6 2.063(2) . ?
Co1 O2W 2.125(2) . ?
Co1 O7 2.1384(18) 2_766 ?
Co1 N2 2.162(2) 2_776 ?
Co1 O8 2.255(2) 2_766 ?
Co2 O5 2.0315(19) . ?
Co2 O1 2.060(2) . ?
Co2 O3 2.1359(18) 2_687 ?
Co2 O1W 2.139(2) . ?
Co2 N1 2.158(2) 2_677 ?
Co2 O4 2.253(2) 2_687 ?
N1 C10 1.341(3) . ?
N1 C9 1.342(3) . ?
N1 Co2 2.158(2) 2_677 ?
N2 C31 1.340(3) . ?
N2 C27 1.342(3) . ?
N2 Co1 2.162(2) 2_776 ?
O1 C1 1.254(3) . ?
O2 C1 1.255(3) . ?
O3 C19 1.267(3) . ?
O3 Co2 2.1359(18) 2_687 ?
O4 C19 1.244(3) . ?
O4 Co2 2.253(2) 2_687 ?
O5 C20 1.257(3) . ?
O6 C20 1.265(3) . ?
O7 C38 1.269(3) . ?
O7 Co1 2.1384(18) 2_766 ?
O8 C38 1.244(3) . ?
O8 Co1 2.255(2) 2_766 ?
C1 C2 1.508(3) . ?
C2 C3 1.393(4) . ?
C2 C7 1.396(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(4) . ?
C5 C8 1.488(3) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.393(4) . ?
C8 C12 1.395(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(4) . ?
C11 C13 1.491(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.351(5) . ?
C13 C18 1.353(5) . ?
C14 C15 1.385(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.335(5) . ?
C16 C19 1.506(3) . ?
C17 C18 1.376(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C20 C21 1.504(3) . ?
C21 C26 1.385(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.376(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(4) . ?
C24 C28 1.484(3) . ?
C25 C26 1.387(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.393(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(4) . ?
C29 C30 1.395(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(4) . ?
C30 C32 1.496(3) . ?
C31 H31 0.9300 . ?
C32 C33' 1.343(8) . ?
C32 C37' 1.360(9) . ?
C32 C37 1.378(17) . ?
C32 C33 1.422(11) . ?
C33 C34 1.399(19) . ?
C33 H33A 0.9300 . ?
C34 C35 1.383(14) . ?
C34 H34A 0.9300 . ?
C36 C35 1.324(15) . ?
C36 C37 1.38(2) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C33' C34' 1.366(11) . ?
C33' H33B 0.9300 . ?
C34' C35 1.340(9) . ?
C34' H34B 0.9300 . ?
C36' C37' 1.383(10) . ?
C36' C35 1.397(9) . ?
C36' H36B 0.9300 . ?
C37' H37B 0.9300 . ?
C35 C38 1.503(3) . ?

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 Co1 O6 99.18(8) . . ?
O2 Co1 O2W 83.41(8) . . ?
O6 Co1 O2W 177.32(7) . . ?
O2 Co1 O7 152.12(8) . 2_766 ?
O6 Co1 O7 93.31(8) . 2_766 ?
O2W Co1 O7 84.06(8) . 2_766 ?
O2 Co1 N2 107.42(9) . 2_776 ?
O6 Co1 N2 90.00(8) . 2_776 ?
O2W Co1 N2 89.87(8) . 2_776 ?
O7 Co1 N2 97.34(8) 2_766 2_776 ?
O2 Co1 O8 95.93(8) . 2_766 ?
O6 Co1 O8 87.89(8) . 2_766 ?
O2W Co1 O8 91.17(8) . 2_766 ?
O7 Co1 O8 59.54(8) 2_766 2_766 ?
N2 Co1 O8 156.59(8) 2_776 2_766 ?
O5 Co2 O1 100.23(8) . . ?
O5 Co2 O3 151.27(8) . 2_687 ?
O1 Co2 O3 92.62(8) . 2_687 ?
O5 Co2 O1W 83.18(8) . . ?
O1 Co2 O1W 176.53(7) . . ?
O3 Co2 O1W 84.58(8) 2_687 . ?
O5 Co2 N1 108.09(9) . 2_677 ?
O1 Co2 N1 89.84(8) . 2_677 ?
O3 Co2 N1 97.44(8) 2_687 2_677 ?
O1W Co2 N1 88.49(8) . 2_677 ?
O5 Co2 O4 95.42(8) . 2_687 ?
O1 Co2 O4 86.67(8) . 2_687 ?
O3 Co2 O4 59.55(8) 2_687 2_687 ?
O1W Co2 O4 93.66(8) . 2_687 ?
N1 Co2 O4 156.47(8) 2_677 2_687 ?
C10 N1 C9 118.6(2) . . ?
C10 N1 Co2 121.41(17) . 2_677 ?
C9 N1 Co2 119.76(16) . 2_677 ?
C31 N2 C27 118.6(2) . . ?
C31 N2 Co1 121.26(17) . 2_776 ?
C27 N2 Co1 120.09(16) . 2_776 ?
C1 O1 Co2 134.13(17) . . ?
C1 O2 Co1 129.43(18) . . ?
C19 O3 Co2 92.19(15) . 2_687 ?
C19 O4 Co2 87.45(16) . 2_687 ?
C20 O5 Co2 128.33(18) . . ?
C20 O6 Co1 131.60(17) . . ?
C38 O7 Co1 92.06(15) . 2_766 ?
C38 O8 Co1 87.42(16) . 2_766 ?
O1 C1 O2 124.6(2) . . ?
O1 C1 C2 118.2(2) . . ?
O2 C1 C2 117.2(2) . . ?
C3 C2 C7 118.7(2) . . ?
C3 C2 C1 121.7(2) . . ?
C7 C2 C1 119.5(2) . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.3(2) . . ?
C4 C5 C8 122.1(2) . . ?
C6 C5 C8 119.6(2) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 120.5(2) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C9 C8 C12 117.2(2) . . ?
C9 C8 C5 122.0(2) . . ?
C12 C8 C5 120.8(2) . . ?
N1 C9 C8 122.8(2) . . ?
N1 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N1 C10 C11 123.3(2) . . ?
N1 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C12 117.1(2) . . ?
C10 C11 C13 122.0(2) . . ?
C12 C11 C13 120.9(2) . . ?
C11 C12 C8 120.9(2) . . ?
C11 C12 H12 119.6 . . ?
C8 C12 H12 119.6 . . ?
C14 C13 C18 116.4(3) . . ?
C14 C13 C11 123.3(3) . . ?
C18 C13 C11 120.3(3) . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 116.3(3) . . ?
C17 C16 C19 121.3(3) . . ?
C15 C16 C19 122.4(3) . . ?
C16 C17 C18 122.3(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C13 C18 C17 121.8(4) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
O4 C19 O3 120.6(2) . . ?
O4 C19 C16 120.6(2) . . ?
O3 C19 C16 118.8(2) . . ?
O5 C20 O6 123.8(2) . . ?
O5 C20 C21 117.7(2) . . ?
O6 C20 C21 118.5(2) . . ?
C26 C21 C22 118.7(2) . . ?
C26 C21 C20 121.8(2) . . ?
C22 C21 C20 119.4(2) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 121.1(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 118.1(2) . . ?
C25 C24 C28 122.5(2) . . ?
C23 C24 C28 119.5(2) . . ?
C26 C25 C24 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C21 C26 C25 120.6(2) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
N2 C27 C28 123.0(2) . . ?
N2 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C29 C28 C27 117.0(2) . . ?
C29 C28 C24 120.5(2) . . ?
C27 C28 C24 122.5(2) . . ?
C28 C29 C30 121.0(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 117.0(2) . . ?
C31 C30 C32 122.0(2) . . ?
C29 C30 C32 120.9(2) . . ?
N2 C31 C30 123.2(2) . . ?
N2 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C33' C32 C37' 116.6(5) . . ?
C33' C32 C37 107.8(8) . . ?
C37' C32 C37 26.5(6) . . ?
C33' C32 C33 29.3(7) . . ?
C37' C32 C33 111.6(6) . . ?
C37 C32 C33 117.2(8) . . ?
C33' C32 C30 120.5(4) . . ?
C37' C32 C30 122.8(4) . . ?
C37 C32 C30 123.8(7) . . ?
C33 C32 C30 119.1(5) . . ?
C34 C33 C32 119.2(9) . . ?
C34 C33 H33A 120.4 . . ?
C32 C33 H33A 120.4 . . ?
C35 C34 C33 120.9(10) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C35 C36 C37 122.5(12) . . ?
C35 C36 H36A 118.8 . . ?
C37 C36 H36A 118.8 . . ?
C36 C37 C32 121.3(13) . . ?
C36 C37 H37A 119.4 . . ?
C32 C37 H37A 119.4 . . ?
C32 C33' C34' 122.7(7) . . ?
C32 C33' H33B 118.6 . . ?
C34' C33' H33B 118.6 . . ?
C35 C34' C33' 122.0(7) . . ?
C35 C34' H34B 119.0 . . ?
C33' C34' H34B 119.0 . . ?
C37' C36' C35 120.3(6) . . ?
C37' C36' H36B 119.8 . . ?
C35 C36' H36B 119.8 . . ?
C32 C37' C36' 121.7(7) . . ?
C32 C37' H37B 119.1 . . ?
C36' C37' H37B 119.1 . . ?
C36 C35 C34' 110.1(7) . . ?
C36 C35 C34 118.9(8) . . ?
C34' C35 C34 26.2(7) . . ?
C36 C35 C36' 27.1(6) . . ?
C34' C35 C36' 116.5(5) . . ?
C34 C35 C36' 112.0(7) . . ?
C36 C35 C38 122.1(6) . . ?
C34' C35 C38 121.5(4) . . ?
C34 C35 C38 119.0(6) . . ?
C36' C35 C38 122.1(4) . . ?
O8 C38 O7 120.7(2) . . ?
O8 C38 C35 120.6(2) . . ?
O7 C38 C35 118.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Co2 O1 C1 -102.6(2) . . . . ?
O3 Co2 O1 C1 103.2(2) 2_687 . . . ?
O1W Co2 O1 C1 67.0(12) . . . . ?
N1 Co2 O1 C1 5.8(2) 2_677 . . . ?
O4 Co2 O1 C1 162.5(2) 2_687 . . . ?
O6 Co1 O2 C1 -41.5(2) . . . . ?
O2W Co1 O2 C1 139.2(2) . . . . ?
O7 Co1 O2 C1 -157.0(2) 2_766 . . . ?
N2 Co1 O2 C1 51.4(2) 2_776 . . . ?
O8 Co1 O2 C1 -130.3(2) 2_766 . . . ?
O1 Co2 O5 C20 41.9(2) . . . . ?
O3 Co2 O5 C20 157.1(2) 2_687 . . . ?
O1W Co2 O5 C20 -137.5(2) . . . . ?
N1 Co2 O5 C20 -51.3(2) 2_677 . . . ?
O4 Co2 O5 C20 129.5(2) 2_687 . . . ?
O2 Co1 O6 C20 104.8(2) . . . . ?
O2W Co1 O6 C20 -90.1(15) . . . . ?
O7 Co1 O6 C20 -100.2(2) 2_766 . . . ?
N2 Co1 O6 C20 -2.9(2) 2_776 . . . ?
O8 Co1 O6 C20 -159.5(2) 2_766 . . . ?
Co2 O1 C1 O2 95.9(3) . . . . ?
Co2 O1 C1 C2 -86.0(3) . . . . ?
Co1 O2 C1 O1 -6.6(4) . . . . ?
Co1 O2 C1 C2 175.26(17) . . . . ?
O1 C1 C2 C3 172.9(3) . . . . ?
O2 C1 C2 C3 -8.9(4) . . . . ?
O1 C1 C2 C7 -4.6(4) . . . . ?
O2 C1 C2 C7 173.6(2) . . . . ?
C7 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 C4 -177.8(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C3 C4 C5 C8 178.5(3) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C8 C5 C6 C7 -178.9(3) . . . . ?
C5 C6 C7 C2 0.1(5) . . . . ?
C3 C2 C7 C6 -0.1(4) . . . . ?
C1 C2 C7 C6 177.4(3) . . . . ?
C4 C5 C8 C9 -35.9(4) . . . . ?
C6 C5 C8 C9 143.3(3) . . . . ?
C4 C5 C8 C12 146.5(3) . . . . ?
C6 C5 C8 C12 -34.2(4) . . . . ?
C10 N1 C9 C8 -2.1(4) . . . . ?
Co2 N1 C9 C8 173.1(2) 2_677 . . . ?
C12 C8 C9 N1 1.6(4) . . . . ?
C5 C8 C9 N1 -176.0(2) . . . . ?
C9 N1 C10 C11 0.7(4) . . . . ?
Co2 N1 C10 C11 -174.4(2) 2_677 . . . ?
N1 C10 C11 C12 1.0(4) . . . . ?
N1 C10 C11 C13 -178.3(3) . . . . ?
C10 C11 C12 C8 -1.4(4) . . . . ?
C13 C11 C12 C8 177.9(3) . . . . ?
C9 C8 C12 C11 0.2(4) . . . . ?
C5 C8 C12 C11 177.8(3) . . . . ?
C10 C11 C13 C14 -20.1(5) . . . . ?
C12 C11 C13 C14 160.6(4) . . . . ?
C10 C11 C13 C18 158.3(4) . . . . ?
C12 C11 C13 C18 -21.0(5) . . . . ?
C18 C13 C14 C15 1.8(8) . . . . ?
C11 C13 C14 C15 -179.7(5) . . . . ?
C13 C14 C15 C16 0.0(9) . . . . ?
C14 C15 C16 C17 -0.2(8) . . . . ?
C14 C15 C16 C19 179.7(5) . . . . ?
C15 C16 C17 C18 -1.5(8) . . . . ?
C19 C16 C17 C18 178.6(5) . . . . ?
C14 C13 C18 C17 -3.5(8) . . . . ?
C11 C13 C18 C17 177.9(5) . . . . ?
C16 C17 C18 C13 3.5(10) . . . . ?
Co2 O4 C19 O3 4.4(3) 2_687 . . . ?
Co2 O4 C19 C16 -174.3(2) 2_687 . . . ?
Co2 O3 C19 O4 -4.7(3) 2_687 . . . ?
Co2 O3 C19 C16 174.1(2) 2_687 . . . ?
C17 C16 C19 O4 -176.5(4) . . . . ?
C15 C16 C19 O4 3.6(5) . . . . ?
C17 C16 C19 O3 4.7(5) . . . . ?
C15 C16 C19 O3 -175.2(4) . . . . ?
Co2 O5 C20 O6 7.9(4) . . . . ?
Co2 O5 C20 C21 -173.39(17) . . . . ?
Co1 O6 C20 O5 -100.1(3) . . . . ?
Co1 O6 C20 C21 81.2(3) . . . . ?
O5 C20 C21 C26 12.9(4) . . . . ?
O6 C20 C21 C26 -168.3(3) . . . . ?
O5 C20 C21 C22 -170.7(2) . . . . ?
O6 C20 C21 C22 8.1(4) . . . . ?
C26 C21 C22 C23 0.4(4) . . . . ?
C20 C21 C22 C23 -176.1(2) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C22 C23 C24 C28 179.6(3) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C28 C24 C25 C26 -179.1(3) . . . . ?
C22 C21 C26 C25 0.1(4) . . . . ?
C20 C21 C26 C25 176.5(3) . . . . ?
C24 C25 C26 C21 -0.6(5) . . . . ?
C31 N2 C27 C28 1.6(4) . . . . ?
Co1 N2 C27 C28 -175.6(2) 2_776 . . . ?
N2 C27 C28 C29 -2.7(4) . . . . ?
N2 C27 C28 C24 176.1(2) . . . . ?
C25 C24 C28 C29 -149.9(3) . . . . ?
C23 C24 C28 C29 30.4(4) . . . . ?
C25 C24 C28 C27 31.4(4) . . . . ?
C23 C24 C28 C27 -148.3(3) . . . . ?
C27 C28 C29 C30 1.5(4) . . . . ?
C24 C28 C29 C30 -177.3(2) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C28 C29 C30 C32 -177.6(3) . . . . ?
C27 N2 C31 C30 0.8(4) . . . . ?
Co1 N2 C31 C30 178.0(2) 2_776 . . . ?
C29 C30 C31 N2 -1.9(4) . . . . ?
C32 C30 C31 N2 176.3(3) . . . . ?
C31 C30 C32 C33' -164.3(11) . . . . ?
C29 C30 C32 C33' 13.9(11) . . . . ?
C31 C30 C32 C37' 12.7(10) . . . . ?
C29 C30 C32 C37' -169.1(9) . . . . ?
C31 C30 C32 C37 -19.1(8) . . . . ?
C29 C30 C32 C37 159.0(7) . . . . ?
C31 C30 C32 C33 161.9(5) . . . . ?
C29 C30 C32 C33 -20.0(6) . . . . ?
C33' C32 C33 C34 74.7(13) . . . . ?
C37' C32 C33 C34 -31.5(11) . . . . ?
C37 C32 C33 C34 -3.0(11) . . . . ?
C30 C32 C33 C34 176.0(7) . . . . ?
C32 C33 C34 C35 3.5(13) . . . . ?
C35 C36 C37 C32 -0.5(15) . . . . ?
C33' C32 C37 C36 -28.5(13) . . . . ?
C37' C32 C37 C36 86(2) . . . . ?
C33 C32 C37 C36 1.6(13) . . . . ?
C30 C32 C37 C36 -177.4(7) . . . . ?
C37' C32 C33' C34' 3.8(13) . . . . ?
C37 C32 C33' C34' 30.9(14) . . . . ?
C33 C32 C33' C34' -83.2(17) . . . . ?
C30 C32 C33' C34' -179.0(8) . . . . ?
C32 C33' C34' C35 -4.3(16) . . . . ?
C33' C32 C37' C36' -2.1(13) . . . . ?
C37 C32 C37' C36' -78(2) . . . . ?
C33 C32 C37' C36' 29.6(12) . . . . ?
C30 C32 C37' C36' -179.2(7) . . . . ?
C35 C36' C37' C32 0.8(15) . . . . ?
C37 C36 C35 C34' 28.0(12) . . . . ?
C37 C36 C35 C34 0.9(12) . . . . ?
C37 C36 C35 C36' -81.1(18) . . . . ?
C37 C36 C35 C38 -179.7(8) . . . . ?
C33' C34' C35 C36 -26.0(13) . . . . ?
C33' C34' C35 C34 89(2) . . . . ?
C33' C34' C35 C36' 2.7(13) . . . . ?
C33' C34' C35 C38 -178.5(8) . . . . ?
C33 C34 C35 C36 -2.4(12) . . . . ?
C33 C34 C35 C34' -78.7(18) . . . . ?
C33 C34 C35 C36' 26.7(12) . . . . ?
C33 C34 C35 C38 178.2(7) . . . . ?
C37' C36' C35 C36 81.4(19) . . . . ?
C37' C36' C35 C34' -1.0(12) . . . . ?
C37' C36' C35 C34 -29.4(12) . . . . ?
C37' C36' C35 C38 -179.8(7) . . . . ?
Co1 O8 C38 O7 -5.5(3) 2_766 . . . ?
Co1 O8 C38 C35 173.8(2) 2_766 . . . ?
Co1 O7 C38 O8 5.8(3) 2_766 . . . ?
Co1 O7 C38 C35 -173.5(2) 2_766 . . . ?
C36 C35 C38 O8 29.4(7) . . . . ?
C34' C35 C38 O8 178.6(10) . . . . ?
C34 C35 C38 O8 -151.2(6) . . . . ?
C36' C35 C38 O8 -2.7(10) . . . . ?
C36 C35 C38 O7 -151.3(6) . . . . ?
C34' C35 C38 O7 -2.1(10) . . . . ?
C34 C35 C38 O7 28.1(7) . . . . ?
C36' C35 C38 O7 176.6(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.114
_database_code_depnum_ccdc_archive 'CCDC 931201'
#######################################################################
#
#                 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_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 Mn N2 O6'
_chemical_formula_weight         463.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.6769(17)
_cell_length_b                   10.0627(18)
_cell_length_c                   12.108(2)
_cell_angle_alpha                72.146(2)
_cell_angle_beta                 66.911(2)
_cell_angle_gamma                74.995(2)
_cell_volume                     1019.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5666
_cell_measurement_theta_min      3.169
_cell_measurement_theta_max      28.258

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             478
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_process_details   sadabs

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18076
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         28.31
_reflns_number_total             5037
_reflns_number_gt                4069
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1129P)²+0.9118P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5037
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.2030
_refine_ls_wR_factor_gt          0.1709
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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
O3 O 1.1585(3) 0.5609(3) 1.3572(2) 0.0394(6) Uani 1 1 d . . .
O4 O 1.3631(3) 0.4129(3) 1.2865(3) 0.0513(7) Uani 1 1 d . . .
C19 C 1.2498(4) 0.4991(4) 1.2731(3) 0.0343(7) Uani 1 1 d . . .
O2 O 0.4603(3) 1.2728(3) 0.5259(3) 0.0473(7) Uani 1 1 d . . .
O1 O 0.5388(3) 1.3859(2) 0.6156(2) 0.0402(6) Uani 1 1 d . . .
C22 C 0.5414(4) 1.2773(3) 0.5834(3) 0.0334(7) Uani 1 1 d . . .
C10 C 0.6494(4) 1.1458(3) 0.6138(3) 0.0301(7) Uani 1 1 d . . .
Mn1 Mn 1.31221(5) 0.45670(5) 0.47402(4) 0.02841(18) Uani 1 1 d . . .
N1 N 1.1758(3) 0.5934(3) 0.6172(2) 0.0306(6) Uani 1 1 d . . .
C2 C 1.2085(4) 0.5662(4) 0.7210(3) 0.0333(7) Uani 1 1 d . . .
H2 H 1.2867 0.4929 0.7323 0.040 Uiso 1 1 calc R . .
C3 C 1.1315(4) 0.6420(3) 0.8124(3) 0.0294(6) Uani 1 1 d . . .
C4 C 1.0181(4) 0.7538(3) 0.7906(3) 0.0332(7) Uani 1 1 d . . .
H4 H 0.9647 0.8078 0.8489 0.040 Uiso 1 1 calc R . .
C5 C 0.9832(4) 0.7861(3) 0.6837(3) 0.0277(6) Uani 1 1 d . . .
C6 C 1.0642(4) 0.7007(3) 0.6005(3) 0.0284(6) Uani 1 1 d . . .
H6 H 1.0401 0.7188 0.5296 0.034 Uiso 1 1 calc R . .
C7 C 0.8661(4) 0.9092(3) 0.6594(3) 0.0275(6) Uani 1 1 d . . .
C8 C 0.7803(4) 0.9121(4) 0.5896(3) 0.0366(8) Uani 1 1 d . . .
H8 H 0.7945 0.8346 0.5577 0.044 Uiso 1 1 calc R . .
C9 C 0.6737(4) 1.0292(4) 0.5667(3) 0.0359(7) Uani 1 1 d . . .
H9 H 0.6178 1.0294 0.5193 0.043 Uiso 1 1 calc R . .
C11 C 0.7321(4) 1.1421(3) 0.6867(3) 0.0368(8) Uani 1 1 d . . .
H11 H 0.7142 1.2180 0.7216 0.044 Uiso 1 1 calc R . .
C12 C 0.8407(4) 1.0265(3) 0.7076(3) 0.0338(7) Uani 1 1 d . . .
H12 H 0.8974 1.0269 0.7542 0.041 Uiso 1 1 calc R . .
C13 C 1.1669(4) 0.6032(3) 0.9288(3) 0.0322(7) Uani 1 1 d . . .
C14 C 1.2769(7) 0.4968(6) 0.9532(5) 0.094(2) Uani 1 1 d . . .
H14 H 1.3361 0.4448 0.8942 0.112 Uiso 1 1 calc R . .
C15 C 1.3035(8) 0.4633(6) 1.0634(5) 0.094(2) Uani 1 1 d . . .
H15 H 1.3802 0.3892 1.0765 0.113 Uiso 1 1 calc R . .
C16 C 1.2214(4) 0.5350(4) 1.1527(3) 0.0339(7) Uani 1 1 d . . .
C17 C 1.1156(6) 0.6452(7) 1.1275(4) 0.085(2) Uani 1 1 d . . .
H17 H 1.0595 0.6994 1.1853 0.102 Uiso 1 1 calc R . .
C18 C 1.0893(7) 0.6790(7) 1.0166(4) 0.094(3) Uani 1 1 d . . .
H18 H 1.0161 0.7560 1.0019 0.113 Uiso 1 1 calc R . .
O1W O 1.1364(3) 0.3209(3) 0.5834(2) 0.0422(6) Uani 1 1 d . . .
O5 O 0.1593(6) 1.0839(6) 0.7618(6) 0.131(2) Uani 1 1 d . . .
C25 C 0.2650(8) 0.9903(9) 0.7732(7) 0.095(2) Uani 1 1 d . . .
H25 H 0.2984 0.9272 0.7223 0.114 Uiso 1 1 calc R . .
N2 N 0.3343(6) 0.9712(5) 0.8494(5) 0.0802(14) Uani 1 1 d . . .
C20 C 0.4523(9) 0.8572(8) 0.8694(8) 0.102(2) Uiso 1 1 d . . .
H20A H 0.4734 0.7953 0.8161 0.154 Uiso 1 1 calc R . .
H20B H 0.4200 0.8054 0.9538 0.154 Uiso 1 1 calc R . .
H20C H 0.5425 0.8943 0.8517 0.154 Uiso 1 1 calc R . .
C21 C 0.3104(16) 1.0750(15) 0.9183(13) 0.201(6) Uiso 1 1 d . . .
H21A H 0.2792 1.1672 0.8734 0.301 Uiso 1 1 calc R . .
H21B H 0.4034 1.0738 0.9298 0.301 Uiso 1 1 calc R . .
H21C H 0.2327 1.0527 0.9972 0.301 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C19 1.265(4) . ?
O3 Mn1 2.291(2) 1_556 ?
O4 C19 1.242(4) . ?
O4 Mn1 2.283(3) 1_556 ?
C19 C16 1.507(4) . ?
C19 Mn1 2.616(3) 1_556 ?
O2 C22 1.252(4) . ?
O2 Mn1 2.120(2) 1_465 ?
O1 C22 1.260(4) . ?
O1 Mn1 2.161(3) 2_776 ?
C22 C10 1.505(4) . ?
C10 C9 1.386(5) . ?
C10 C11 1.392(4) . ?
Mn1 O2 2.120(2) 1_645 ?
Mn1 O1 2.160(3) 2_776 ?
Mn1 O1W 2.201(3) . ?
Mn1 O4 2.283(3) 1_554 ?
Mn1 O3 2.291(2) 1_554 ?
Mn1 N1 2.317(3) . ?
Mn1 C19 2.616(3) 1_554 ?
N1 C6 1.345(4) . ?
N1 C2 1.345(4) . ?
C2 C3 1.392(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(4) . ?
C3 C13 1.492(4) . ?
C4 C5 1.387(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(4) . ?
C5 C7 1.488(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(4) . ?
C7 C12 1.398(4) . ?
C8 C9 1.386(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C11 C12 1.385(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.352(5) . ?
C13 C18 1.360(5) . ?
C14 C15 1.382(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.352(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.349(5) . ?
C17 C18 1.387(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O5 C25 1.219(8) . ?
C25 N2 1.283(8) . ?
C25 H25 0.9300 . ?
N2 C20 1.431(8) . ?
N2 C21 1.449(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 O3 Mn1 89.98(19) . 1_556 ?
C19 O4 Mn1 90.9(2) . 1_556 ?
O4 C19 O3 121.7(3) . . ?
O4 C19 C16 119.6(3) . . ?
O3 C19 C16 118.6(3) . . ?
O4 C19 Mn1 60.77(17) . 1_556 ?
O3 C19 Mn1 61.11(16) . 1_556 ?
C16 C19 Mn1 174.8(3) . 1_556 ?
C22 O2 Mn1 119.7(2) . 1_465 ?
C22 O1 Mn1 129.4(2) . 2_776 ?
O2 C22 O1 123.7(3) . . ?
O2 C22 C10 117.9(3) . . ?
O1 C22 C10 118.4(3) . . ?
C9 C10 C11 118.7(3) . . ?
C9 C10 C22 121.5(3) . . ?
C11 C10 C22 119.8(3) . . ?
O2 Mn1 O1 102.39(10) 1_645 2_776 ?
O2 Mn1 O1W 83.34(11) 1_645 . ?
O1 Mn1 O1W 170.74(9) 2_776 . ?
O2 Mn1 O4 93.02(11) 1_645 1_554 ?
O1 Mn1 O4 89.24(11) 2_776 1_554 ?
O1W Mn1 O4 97.77(11) . 1_554 ?
O2 Mn1 O3 145.81(11) 1_645 1_554 ?
O1 Mn1 O3 94.28(10) 2_776 1_554 ?
O1W Mn1 O3 84.56(10) . 1_554 ?
O4 Mn1 O3 57.21(9) 1_554 1_554 ?
O2 Mn1 N1 117.59(11) 1_645 . ?
O1 Mn1 N1 86.65(10) 2_776 . ?
O1W Mn1 N1 84.23(10) . . ?
O4 Mn1 N1 149.28(9) 1_554 . ?
O3 Mn1 N1 92.75(9) 1_554 . ?
O2 Mn1 C19 120.19(11) 1_645 1_554 ?
O1 Mn1 C19 90.86(11) 2_776 1_554 ?
O1W Mn1 C19 92.47(11) . 1_554 ?
O4 Mn1 C19 28.33(10) 1_554 1_554 ?
O3 Mn1 C19 28.92(10) 1_554 1_554 ?
N1 Mn1 C19 121.25(10) . 1_554 ?
C6 N1 C2 118.1(3) . . ?
C6 N1 Mn1 122.3(2) . . ?
C2 N1 Mn1 119.6(2) . . ?
N1 C2 C3 123.4(3) . . ?
N1 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C4 116.6(3) . . ?
C2 C3 C13 121.4(3) . . ?
C4 C3 C13 121.9(3) . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 117.1(3) . . ?
C4 C5 C7 120.7(3) . . ?
C6 C5 C7 122.2(3) . . ?
N1 C6 C5 123.4(3) . . ?
N1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C8 C7 C12 118.3(3) . . ?
C8 C7 C5 122.1(3) . . ?
C12 C7 C5 119.6(3) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C7 120.7(3) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 116.0(3) . . ?
C14 C13 C3 123.9(3) . . ?
C18 C13 C3 120.1(3) . . ?
C13 C14 C15 121.7(4) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C15 116.9(3) . . ?
C17 C16 C19 120.8(3) . . ?
C15 C16 C19 122.3(3) . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 122.3(4) . . ?
C13 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
O5 C25 N2 125.7(9) . . ?
O5 C25 H25 117.2 . . ?
N2 C25 H25 117.2 . . ?
C25 N2 C20 126.5(7) . . ?
C25 N2 C21 122.1(8) . . ?
C20 N2 C21 111.1(8) . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O4 C19 O3 -4.2(4) 1_556 . . . ?
Mn1 O4 C19 C16 174.0(3) 1_556 . . . ?
Mn1 O3 C19 O4 4.2(4) 1_556 . . . ?
Mn1 O3 C19 C16 -174.0(3) 1_556 . . . ?
Mn1 O2 C22 O1 1.5(5) 1_465 . . . ?
Mn1 O2 C22 C10 -177.6(2) 1_465 . . . ?
Mn1 O1 C22 O2 -97.2(4) 2_776 . . . ?
Mn1 O1 C22 C10 81.9(4) 2_776 . . . ?
O2 C22 C10 C9 8.2(5) . . . . ?
O1 C22 C10 C9 -171.0(3) . . . . ?
O2 C22 C10 C11 -174.5(3) . . . . ?
O1 C22 C10 C11 6.4(5) . . . . ?
O2 Mn1 N1 C6 -170.8(2) 1_645 . . . ?
O1 Mn1 N1 C6 86.9(3) 2_776 . . . ?
O1W Mn1 N1 C6 -91.4(3) . . . . ?
O4 Mn1 N1 C6 4.1(4) 1_554 . . . ?
O3 Mn1 N1 C6 -7.2(3) 1_554 . . . ?
C19 Mn1 N1 C6 -2.0(3) 1_554 . . . ?
O2 Mn1 N1 C2 9.5(3) 1_645 . . . ?
O1 Mn1 N1 C2 -92.7(3) 2_776 . . . ?
O1W Mn1 N1 C2 88.9(3) . . . . ?
O4 Mn1 N1 C2 -175.6(3) 1_554 . . . ?
O3 Mn1 N1 C2 173.1(3) 1_554 . . . ?
C19 Mn1 N1 C2 178.3(3) 1_554 . . . ?
C6 N1 C2 C3 0.9(5) . . . . ?
Mn1 N1 C2 C3 -179.4(3) . . . . ?
N1 C2 C3 C4 -1.8(5) . . . . ?
N1 C2 C3 C13 176.9(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C13 C3 C4 C5 -178.0(3) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C3 C4 C5 C7 -177.6(3) . . . . ?
C2 N1 C6 C5 1.1(5) . . . . ?
Mn1 N1 C6 C5 -178.5(2) . . . . ?
C4 C5 C6 N1 -2.1(5) . . . . ?
C7 C5 C6 N1 176.5(3) . . . . ?
C4 C5 C7 C8 -151.0(4) . . . . ?
C6 C5 C7 C8 30.4(5) . . . . ?
C4 C5 C7 C12 29.2(5) . . . . ?
C6 C5 C7 C12 -149.5(3) . . . . ?
C12 C7 C8 C9 0.9(5) . . . . ?
C5 C7 C8 C9 -178.9(3) . . . . ?
C11 C10 C9 C8 -1.3(6) . . . . ?
C22 C10 C9 C8 176.1(3) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
C9 C10 C11 C12 2.5(5) . . . . ?
C22 C10 C11 C12 -174.9(3) . . . . ?
C10 C11 C12 C7 -2.1(6) . . . . ?
C8 C7 C12 C11 0.4(5) . . . . ?
C5 C7 C12 C11 -179.8(3) . . . . ?
C2 C3 C13 C14 2.1(7) . . . . ?
C4 C3 C13 C14 -179.3(5) . . . . ?
C2 C3 C13 C18 -179.7(5) . . . . ?
C4 C3 C13 C18 -1.0(7) . . . . ?
C18 C13 C14 C15 2.9(10) . . . . ?
C3 C13 C14 C15 -178.8(6) . . . . ?
C13 C14 C15 C16 -0.1(12) . . . . ?
C14 C15 C16 C17 -2.6(10) . . . . ?
C14 C15 C16 C19 -180.0(6) . . . . ?
O4 C19 C16 C17 -168.3(5) . . . . ?
O3 C19 C16 C17 10.0(6) . . . . ?
Mn1 C19 C16 C17 -75(3) 1_556 . . . ?
O4 C19 C16 C15 8.9(7) . . . . ?
O3 C19 C16 C15 -172.8(5) . . . . ?
Mn1 C19 C16 C15 102(3) 1_556 . . . ?
C15 C16 C17 C18 2.4(10) . . . . ?
C19 C16 C17 C18 179.8(6) . . . . ?
C14 C13 C18 C17 -3.1(10) . . . . ?
C3 C13 C18 C17 178.5(6) . . . . ?
C16 C17 C18 C13 0.4(12) . . . . ?
O5 C25 N2 C20 175.9(6) . . . . ?
O5 C25 N2 C21 -10.6(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.160
_database_code_depnum_ccdc_archive 'CCDC 931202'
#######################################################################
#
#                 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H18 Co N2 O5'
_chemical_formula_weight         449.31

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                   10.469(10)
_cell_length_b                   10.611(11)
_cell_length_c                   11.429(11)
_cell_angle_alpha                89.177(14)
_cell_angle_beta                 65.827(13)
_cell_angle_gamma                66.661(13)
_cell_volume                     1046.8(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6150
_cell_measurement_theta_min      2.639
_cell_measurement_theta_max      27.634

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             462
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_process_details   sadabs

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15391
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.79
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3672
_reflns_number_gt                3182
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1206P)²+2.6905P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.005(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3672
_refine_ls_number_parameters     274
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1916
_refine_ls_wR_factor_gt          0.1829
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.10617(6) 0.35243(6) 0.31030(5) 0.0256(3) Uani 1 1 d . . .
N1 N 0.0803(4) 0.2084(4) 0.4411(3) 0.0271(8) Uani 1 1 d . . .
O1 O 0.8057(4) -0.4325(3) 0.5914(3) 0.0337(8) Uani 1 1 d . . .
O2 O 0.8928(4) -0.4855(4) 0.3747(3) 0.0407(9) Uani 1 1 d . . .
O3 O -0.6675(4) 0.2064(4) 1.1732(3) 0.0368(8) Uani 1 1 d . . .
O4 O -0.7633(4) 0.4178(4) 1.1300(3) 0.0402(9) Uani 1 1 d . . .
C1 C 0.7914(5) -0.4165(5) 0.4869(4) 0.0287(10) Uani 1 1 d . . .
C2 C 0.6385(5) -0.3094(5) 0.4953(4) 0.0291(10) Uani 1 1 d . . .
C3 C 0.6139(5) -0.2824(5) 0.3844(5) 0.0381(12) Uani 1 1 d . . .
H3 H 0.6916 -0.3346 0.3035 0.046 Uiso 1 1 calc R . .
C4 C 0.4773(5) -0.1802(5) 0.3920(5) 0.0366(11) Uani 1 1 d . . .
H4 H 0.4647 -0.1636 0.3164 0.044 Uiso 1 1 calc R . .
C5 C 0.3575(5) -0.1014(5) 0.5125(4) 0.0277(10) Uani 1 1 d . . .
C6 C 0.3810(6) -0.1292(5) 0.6237(5) 0.0386(12) Uani 1 1 d . . .
H6 H 0.3025 -0.0783 0.7048 0.046 Uiso 1 1 calc R . .
C7 C 0.5197(5) -0.2317(6) 0.6155(5) 0.0385(12) Uani 1 1 d . . .
H7 H 0.5329 -0.2483 0.6908 0.046 Uiso 1 1 calc R . .
C8 C 0.2096(5) 0.0122(4) 0.5241(4) 0.0241(9) Uani 1 1 d . . .
C9 C 0.2088(5) 0.1004(5) 0.4329(4) 0.0263(9) Uani 1 1 d . . .
H9 H 0.3025 0.0837 0.3621 0.032 Uiso 1 1 calc R . .
C10 C -0.0562(5) 0.2320(4) 0.5438(4) 0.0256(9) Uani 1 1 d . . .
H10 H -0.1457 0.3054 0.5491 0.031 Uiso 1 1 calc R . .
C11 C -0.0690(5) 0.1519(4) 0.6417(4) 0.0228(9) Uani 1 1 d . . .
C12 C 0.0661(5) 0.0392(5) 0.6301(4) 0.0261(9) Uani 1 1 d . . .
H12 H 0.0611 -0.0181 0.6926 0.031 Uiso 1 1 calc R . .
C13 C -0.2219(5) 0.1873(4) 0.7576(4) 0.0238(9) Uani 1 1 d . . .
C14 C -0.3362(5) 0.3269(5) 0.7988(4) 0.0301(10) Uani 1 1 d . . .
H14 H -0.3174 0.3961 0.7537 0.036 Uiso 1 1 calc R . .
C15 C -0.4769(5) 0.3601(5) 0.9073(4) 0.0319(10) Uani 1 1 d . . .
H15 H -0.5536 0.4511 0.9320 0.038 Uiso 1 1 calc R . .
C16 C -0.5047(5) 0.2588(5) 0.9793(4) 0.0283(10) Uani 1 1 d . . .
C17 C -0.3904(5) 0.1206(5) 0.9389(4) 0.0299(10) Uani 1 1 d . . .
H17 H -0.4074 0.0521 0.9861 0.036 Uiso 1 1 calc R . .
C18 C -0.2519(5) 0.0864(4) 0.8282(4) 0.0281(10) Uani 1 1 d . . .
H18 H -0.1778 -0.0058 0.8009 0.034 Uiso 1 1 calc R . .
C19 C -0.6543(5) 0.2971(5) 1.1015(4) 0.0302(10) Uani 1 1 d . . .
C20 C 0.0344(10) 0.2856(9) 0.0928(8) 0.0786(10) Uani 1 1 d U . .
H20 H 0.1077 0.3198 0.0503 0.094 Uiso 1 1 calc R . .
C21 C 0.0088(11) 0.2856(10) -0.1094(9) 0.0891(14) Uani 1 1 d U . .
H21A H -0.0248 0.2323 -0.1474 0.107 Uiso 1 1 calc R . .
H21B H 0.1188 0.2541 -0.1574 0.107 Uiso 1 1 calc R . .
H21C H -0.0425 0.3825 -0.1123 0.107 Uiso 1 1 calc R . .
C22 C -0.1908(11) 0.2929(11) 0.0902(10) 0.0959(14) Uani 1 1 d U . .
H22A H -0.2364 0.3394 0.1784 0.115 Uiso 1 1 calc R . .
H22B H -0.1985 0.2057 0.0900 0.115 Uiso 1 1 calc R . .
H22C H -0.2445 0.3504 0.0444 0.115 Uiso 1 1 calc R . .
N2 N -0.0298(8) 0.2674(7) 0.0265(7) 0.0815(10) Uani 1 1 d U . .
O5 O 0.0178(6) 0.2664(6) 0.2037(5) 0.0737(10) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.033(4) 1_465 ?
Co1 O1 2.082(4) 2_656 ?
Co1 N1 2.139(4) . ?
Co1 O3 2.142(4) 1_654 ?
Co1 O5 2.191(5) . ?
Co1 O4 2.236(4) 1_654 ?
Co1 C19 2.510(5) 1_654 ?
N1 C9 1.346(6) . ?
N1 C10 1.354(5) . ?
O1 C1 1.263(6) . ?
O1 Co1 2.082(4) 2_656 ?
O2 C1 1.267(6) . ?
O2 Co1 2.033(4) 1_645 ?
O3 C19 1.267(6) . ?
O3 Co1 2.142(4) 1_456 ?
O4 C19 1.264(6) . ?
O4 Co1 2.236(4) 1_456 ?
C1 C2 1.516(6) . ?
C2 C7 1.391(7) . ?
C2 C3 1.397(7) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(7) . ?
C5 C8 1.492(6) . ?
C6 C7 1.393(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.391(6) . ?
C8 C12 1.409(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(6) . ?
C11 C13 1.503(5) . ?
C12 H12 0.9300 . ?
C13 C18 1.390(6) . ?
C13 C14 1.414(6) . ?
C14 C15 1.391(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.404(6) . ?
C16 C19 1.513(6) . ?
C17 C18 1.388(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 Co1 2.510(5) 1_456 ?
C20 O5 1.232(9) . ?
C20 N2 1.260(10) . ?
C20 H20 0.9300 . ?
C21 N2 1.467(11) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N2 1.444(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 98.28(16) 1_465 2_656 ?
O2 Co1 N1 105.77(15) 1_465 . ?
O1 Co1 N1 91.09(15) 2_656 . ?
O2 Co1 O3 157.75(14) 1_465 1_654 ?
O1 Co1 O3 92.65(16) 2_656 1_654 ?
N1 Co1 O3 93.26(14) . 1_654 ?
O2 Co1 O5 82.60(19) 1_465 . ?
O1 Co1 O5 178.91(16) 2_656 . ?
N1 Co1 O5 89.27(19) . . ?
O3 Co1 O5 86.31(19) 1_654 . ?
O2 Co1 O4 100.22(15) 1_465 1_654 ?
O1 Co1 O4 88.97(16) 2_656 1_654 ?
N1 Co1 O4 153.71(13) . 1_654 ?
O3 Co1 O4 60.49(14) 1_654 1_654 ?
O5 Co1 O4 90.25(19) . 1_654 ?
O2 Co1 C19 129.79(16) 1_465 1_654 ?
O1 Co1 C19 90.27(16) 2_656 1_654 ?
N1 Co1 C19 123.53(15) . 1_654 ?
O3 Co1 C19 30.31(15) 1_654 1_654 ?
O5 Co1 C19 88.67(19) . 1_654 ?
O4 Co1 C19 30.19(14) 1_654 1_654 ?
C9 N1 C10 118.0(4) . . ?
C9 N1 Co1 118.4(3) . . ?
C10 N1 Co1 122.9(3) . . ?
C1 O1 Co1 134.9(3) . 2_656 ?
C1 O2 Co1 132.8(3) . 1_645 ?
C19 O3 Co1 91.1(3) . 1_456 ?
C19 O4 Co1 87.0(3) . 1_456 ?
O1 C1 O2 125.6(4) . . ?
O1 C1 C2 118.0(4) . . ?
O2 C1 C2 116.3(4) . . ?
C7 C2 C3 118.2(4) . . ?
C7 C2 C1 119.9(4) . . ?
C3 C2 C1 121.9(4) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 C8 120.0(4) . . ?
C4 C5 C8 121.9(4) . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C2 C7 C6 120.4(4) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C12 117.0(4) . . ?
C9 C8 C5 121.0(4) . . ?
C12 C8 C5 121.9(4) . . ?
N1 C9 C8 123.8(4) . . ?
N1 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
N1 C10 C11 123.2(4) . . ?
N1 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C12 117.7(4) . . ?
C10 C11 C13 121.1(4) . . ?
C12 C11 C13 121.2(4) . . ?
C11 C12 C8 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C8 C12 H12 119.9 . . ?
C18 C13 C14 119.0(4) . . ?
C18 C13 C11 121.3(4) . . ?
C14 C13 C11 119.7(4) . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 119.2(4) . . ?
C15 C16 C19 120.7(4) . . ?
C17 C16 C19 120.1(4) . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 121.2(4) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
O4 C19 O3 121.4(4) . . ?
O4 C19 C16 119.8(4) . . ?
O3 C19 C16 118.9(4) . . ?
O4 C19 Co1 62.8(2) . 1_456 ?
O3 C19 Co1 58.6(2) . 1_456 ?
C16 C19 Co1 176.8(4) . 1_456 ?
O5 C20 N2 131.7(9) . . ?
O5 C20 H20 114.2 . . ?
N2 C20 H20 114.2 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 N2 C22 119.8(8) . . ?
C20 N2 C21 126.2(8) . . ?
C22 N2 C21 108.0(7) . . ?
C20 O5 Co1 122.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Co1 N1 C9 -170.3(3) 1_465 . . . ?
O1 Co1 N1 C9 -71.4(3) 2_656 . . . ?
O3 Co1 N1 C9 21.3(3) 1_654 . . . ?
O5 Co1 N1 C9 107.6(4) . . . . ?
O4 Co1 N1 C9 18.5(6) 1_654 . . . ?
C19 Co1 N1 C9 19.6(4) 1_654 . . . ?
O2 Co1 N1 C10 -0.6(4) 1_465 . . . ?
O1 Co1 N1 C10 98.3(4) 2_656 . . . ?
O3 Co1 N1 C10 -169.0(4) 1_654 . . . ?
O5 Co1 N1 C10 -82.7(4) . . . . ?
O4 Co1 N1 C10 -171.8(3) 1_654 . . . ?
C19 Co1 N1 C10 -170.7(3) 1_654 . . . ?
Co1 O1 C1 O2 87.5(6) 2_656 . . . ?
Co1 O1 C1 C2 -94.7(5) 2_656 . . . ?
Co1 O2 C1 O1 3.0(8) 1_645 . . . ?
Co1 O2 C1 C2 -174.8(3) 1_645 . . . ?
O1 C1 C2 C7 0.4(7) . . . . ?
O2 C1 C2 C7 178.4(5) . . . . ?
O1 C1 C2 C3 178.3(5) . . . . ?
O2 C1 C2 C3 -3.7(7) . . . . ?
C7 C2 C3 C4 1.1(8) . . . . ?
C1 C2 C3 C4 -176.8(5) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C3 C4 C5 C8 178.5(5) . . . . ?
C4 C5 C6 C7 0.4(8) . . . . ?
C8 C5 C6 C7 -178.0(5) . . . . ?
C3 C2 C7 C6 -0.6(8) . . . . ?
C1 C2 C7 C6 177.5(5) . . . . ?
C5 C6 C7 C2 -0.2(8) . . . . ?
C6 C5 C8 C9 139.7(5) . . . . ?
C4 C5 C8 C9 -38.7(7) . . . . ?
C6 C5 C8 C12 -37.5(7) . . . . ?
C4 C5 C8 C12 144.2(5) . . . . ?
C10 N1 C9 C8 -0.4(7) . . . . ?
Co1 N1 C9 C8 169.8(3) . . . . ?
C12 C8 C9 N1 0.3(7) . . . . ?
C5 C8 C9 N1 -176.9(4) . . . . ?
C9 N1 C10 C11 1.2(7) . . . . ?
Co1 N1 C10 C11 -168.5(3) . . . . ?
N1 C10 C11 C12 -2.0(7) . . . . ?
N1 C10 C11 C13 176.5(4) . . . . ?
C10 C11 C12 C8 1.9(6) . . . . ?
C13 C11 C12 C8 -176.7(4) . . . . ?
C9 C8 C12 C11 -1.1(6) . . . . ?
C5 C8 C12 C11 176.2(4) . . . . ?
C10 C11 C13 C18 155.3(4) . . . . ?
C12 C11 C13 C18 -26.2(6) . . . . ?
C10 C11 C13 C14 -26.8(6) . . . . ?
C12 C11 C13 C14 151.6(4) . . . . ?
C18 C13 C14 C15 -1.2(7) . . . . ?
C11 C13 C14 C15 -179.1(4) . . . . ?
C13 C14 C15 C16 2.7(7) . . . . ?
C14 C15 C16 C17 -2.1(7) . . . . ?
C14 C15 C16 C19 176.5(4) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
C19 C16 C17 C18 -178.6(4) . . . . ?
C16 C17 C18 C13 1.6(7) . . . . ?
C14 C13 C18 C17 -0.9(7) . . . . ?
C11 C13 C18 C17 176.9(4) . . . . ?
Co1 O4 C19 O3 2.3(5) 1_456 . . . ?
Co1 O4 C19 C16 -177.9(4) 1_456 . . . ?
Co1 O3 C19 O4 -2.4(5) 1_456 . . . ?
Co1 O3 C19 C16 177.8(4) 1_456 . . . ?
C15 C16 C19 O4 8.9(7) . . . . ?
C17 C16 C19 O4 -172.5(4) . . . . ?
C15 C16 C19 O3 -171.2(4) . . . . ?
C17 C16 C19 O3 7.3(7) . . . . ?
C15 C16 C19 Co1 -135(6) . . . 1_456 ?
C17 C16 C19 Co1 44(6) . . . 1_456 ?
O5 C20 N2 C22 35.1(15) . . . . ?
O5 C20 N2 C21 -175.5(9) . . . . ?
N2 C20 O5 Co1 -165.3(8) . . . . ?
O2 Co1 O5 C20 90.7(6) 1_465 . . . ?
O1 Co1 O5 C20 -54(9) 2_656 . . . ?
N1 Co1 O5 C20 -163.3(6) . . . . ?
O3 Co1 O5 C20 -70.0(6) 1_654 . . . ?
O4 Co1 O5 C20 -9.6(6) 1_654 . . . ?
C19 Co1 O5 C20 -39.7(6) 1_654 . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.575
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.123
_database_code_depnum_ccdc_archive 'CCDC 931203'
