# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_1-D_CCDC-1050241
_database_code_depnum_ccdc_archive 'CCDC 1050241'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H56 Co3 N8 O20'
_chemical_formula_weight         1361.90

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

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P3(1)21

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

_cell_length_a                   11.4201(3)
_cell_length_b                   11.4201(3)
_cell_length_c                   41.5158(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4689.0(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3658
_cell_measurement_theta_min      2.8340
_cell_measurement_theta_max      28.8230

_exptl_crystal_description       polyhydron
_exptl_crystal_colour            orange-coloured
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2103
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_min  0.73772
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8768
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5398
_reflns_number_gt                5039
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0876P)²+6.0489P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         5398
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002

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 1.0000 0.51843(8) 0.1667 0.0140(2) Uani 1 2 d S . .
Co2 Co 1.10125(7) 0.61137(7) 0.056702(15) 0.01884(19) Uani 1 1 d . . .
O1 O 0.2567(4) -0.3104(4) 0.08860(8) 0.0281(8) Uani 1 1 d . . .
O2 O 0.1668(4) -0.4067(4) 0.13533(9) 0.0309(9) Uani 1 1 d . . .
O3 O 0.4038(6) -0.0303(5) 0.13051(12) 0.0709(19) Uani 1 1 d . . .
O4 O 0.5776(4) 0.0210(4) -0.00770(8) 0.0293(9) Uani 1 1 d . . .
O5 O 0.6867(4) 0.2396(4) -0.01549(8) 0.0313(9) Uani 1 1 d . . .
O6 O 0.9285(4) 0.5315(4) 0.08125(8) 0.0273(9) Uani 1 1 d . . .
O7 O 0.8593(4) 0.4398(4) 0.12980(8) 0.0284(9) Uani 1 1 d . . .
N1 N 0.5041(6) -0.1516(6) 0.11489(13) 0.0498(17) Uani 1 1 d . . .
N2 N 1.0967(5) 0.7993(5) 0.05588(11) 0.0292(11) Uani 1 1 d . . .
N3 N 1.0974(6) 1.4175(5) 0.05413(11) 0.0329(12) Uani 1 1 d . . .
N4 N 1.0000 -0.2934(5) 0.1667 0.0194(12) Uiso 1 2 d S . .
N5 N 1.0000 0.3270(5) 0.1667 0.0226(14) Uani 1 2 d S . .
C1 C 0.2637(5) -0.3326(5) 0.11777(12) 0.0217(11) Uani 1 1 d . . .
C2 C 0.4051(7) -0.2727(8) 0.13235(16) 0.062(3) Uani 1 1 d . . .
H2A H 0.4030 -0.2507 0.1551 0.074 Uiso 1 1 calc R . .
C3 C 0.4635(9) -0.3649(11) 0.1291(3) 0.100(4) Uani 1 1 d . . .
H3A H 0.4559 -0.4105 0.1494 0.120 Uiso 1 1 calc R . .
H3B H 0.4150 -0.4328 0.1127 0.120 Uiso 1 1 calc R . .
C4 C 0.6081(12) -0.2798(14) 0.1199(4) 0.130(5) Uani 1 1 d . . .
H4A H 0.6384 -0.3311 0.1072 0.155 Uiso 1 1 calc R . .
H4B H 0.6652 -0.2439 0.1388 0.155 Uiso 1 1 calc R . .
C5 C 0.6098(8) -0.1678(9) 0.1001(2) 0.068(2) Uani 1 1 d . . .
H5A H 0.6966 -0.0852 0.1016 0.081 Uiso 1 1 calc R . .
H5B H 0.5897 -0.1937 0.0776 0.081 Uiso 1 1 calc R . .
C6 C 0.4889(7) -0.0411(7) 0.11481(15) 0.052(2) Uani 1 1 d . . .
C7 C 0.5829(6) 0.0702(6) 0.09238(13) 0.0376(16) Uani 1 1 d . . .
C8 C 0.5760(6) 0.0524(6) 0.05934(13) 0.0344(15) Uani 1 1 d . . .
H8A H 0.5201 -0.0329 0.0507 0.041 Uiso 1 1 calc R . .
C9 C 0.6520(5) 0.1608(5) 0.03912(12) 0.0239(12) Uani 1 1 d . . .
C10 C 0.7367(5) 0.2868(6) 0.05169(12) 0.0238(12) Uani 1 1 d . . .
H10A H 0.7851 0.3600 0.0380 0.029 Uiso 1 1 calc R . .
C11 C 0.7503(5) 0.3051(6) 0.08511(12) 0.0236(12) Uani 1 1 d . . .
C12 C 0.6697(6) 0.1981(6) 0.10522(12) 0.0319(13) Uani 1 1 d . . .
H12A H 0.6733 0.2113 0.1274 0.038 Uiso 1 1 calc R . .
C13 C 0.6391(5) 0.1398(5) 0.00340(12) 0.0220(11) Uani 1 1 d . . .
C14 C 0.8550(5) 0.4362(5) 0.09983(12) 0.0195(10) Uani 1 1 d . . .
C15 C 0.9816(7) 0.8002(6) 0.0521(2) 0.0496(19) Uani 1 1 d . . .
H15A H 0.9015 0.7179 0.0507 0.060 Uiso 1 1 calc R . .
C16 C 0.9757(8) 0.9169(7) 0.0502(2) 0.059(2) Uani 1 1 d . . .
H16A H 0.8934 0.9131 0.0469 0.070 Uiso 1 1 calc R . .
C17 C 1.0938(8) 1.0408(6) 0.05330(15) 0.0389(16) Uani 1 1 d . . .
C18 C 1.2075(8) 1.0372(7) 0.0574(2) 0.054(2) Uani 1 1 d . . .
H18A H 1.2891 1.1176 0.0596 0.065 Uiso 1 1 calc R . .
C19 C 1.2058(7) 0.9140(6) 0.05838(18) 0.0450(17) Uani 1 1 d . . .
H19A H 1.2873 0.9152 0.0610 0.054 Uiso 1 1 calc R . .
C20 C 1.0929(7) 1.1698(7) 0.05324(16) 0.0390(15) Uiso 1 1 d . . .
C21 C 1.0184(9) 1.1980(8) 0.0308(2) 0.060(2) Uani 1 1 d . . .
H21A H 0.9660 1.1349 0.0152 0.072 Uiso 1 1 calc R . .
C22 C 1.0251(8) 1.3230(7) 0.0325(2) 0.0539(19) Uani 1 1 d . . .
H22A H 0.9757 1.3414 0.0176 0.065 Uiso 1 1 calc R . .
C23 C 1.1457(16) 1.3783(11) 0.0757(2) 0.127(6) Uani 1 1 d . . .
H23A H 1.1826 1.4344 0.0935 0.152 Uiso 1 1 calc R . .
C24 C 1.1496(18) 1.2604(11) 0.0756(3) 0.142(7) Uani 1 1 d . . .
H24A H 1.1946 1.2447 0.0922 0.171 Uiso 1 1 calc R . .
C25 C 0.9363(10) -0.2636(7) 0.18812(19) 0.068(3) Uani 1 1 d . . .
H25A H 0.8910 -0.3264 0.2044 0.082 Uiso 1 1 calc R . .
C26 C 0.9308(10) -0.1469(7) 0.1886(2) 0.068(3) Uani 1 1 d . . .
H26A H 0.8793 -0.1345 0.2041 0.081 Uiso 1 1 calc R . .
C27 C 1.0000 -0.0501(6) 0.1667 0.031(2) Uani 1 2 d S . .
C28 C 1.0000 0.0815(7) 0.1667 0.0309(19) Uani 1 2 d S . .
C29 C 0.8816(7) 0.0855(7) 0.17130(18) 0.0434(17) Uani 1 1 d . . .
H29A H 0.7998 0.0062 0.1746 0.052 Uiso 1 1 calc R . .
C30 C 0.8876(7) 0.2105(6) 0.17092(16) 0.0396(16) Uani 1 1 d . . .
H30A H 0.8075 0.2118 0.1738 0.048 Uiso 1 1 calc R . .
O1W O 0.3875(8) 0.2142(9) 0.1260(2) 0.108(3) Uani 1 1 d . . .
O2W O 0.5182(11) -0.2407(10) 0.0116(2) 0.127(3) Uani 1 1 d . A 1
O3W O 0.6384(19) 0.487(2) 0.1380(4) 0.112(6) Uani 0.50 1 d P B 2
O4W O 0.510(3) 0.394(4) 0.0646(10) 0.137(16) Uani 0.25 1 d P C 3
O5W O 0.644(3) 0.627(4) 0.0357(6) 0.119(15) Uani 0.25 1 d P D 4


_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 O7 2.071(4) 5_765 ?
Co1 O7 2.071(4) . ?
Co1 O2 2.103(4) 5_665 ?
Co1 O2 2.103(4) 1_665 ?
Co1 N4 2.149(6) 1_565 ?
Co1 N5 2.187(6) . ?
Co2 O6 1.991(4) . ?
Co2 O1 2.029(4) 1_665 ?
Co2 N2 2.173(5) . ?
Co2 O4 2.185(4) 4_655 ?
Co2 O5 2.192(4) 4_655 ?
Co2 N3 2.195(5) 1_545 ?
O1 C1 1.248(6) . ?
O1 Co2 2.029(4) 1_445 ?
O2 C1 1.239(6) . ?
O2 Co1 2.103(3) 1_445 ?
O3 C6 1.227(10) . ?
O4 C13 1.262(6) . ?
O4 Co2 2.185(4) 4_545 ?
O5 C13 1.261(6) . ?
O5 Co2 2.192(4) 4_545 ?
O6 C14 1.253(6) . ?
O7 C14 1.245(6) . ?
N1 C6 1.356(11) . ?
N1 C5 1.447(11) . ?
N1 C2 1.467(8) . ?
N2 C19 1.283(8) . ?
N2 C15 1.329(8) . ?
N3 C23 1.246(10) . ?
N3 C22 1.326(9) . ?
N3 Co2 2.195(5) 1_565 ?
N4 C25 1.299(8) . ?
N4 C25 1.299(8) 5_765 ?
N4 Co1 2.149(6) 1_545 ?
N5 C30 1.320(7) . ?
N5 C30 1.320(7) 5_765 ?
C1 C2 1.529(9) . ?
C2 C3 1.508(14) . ?
C2 H2A 0.9800 . ?
C3 C4 1.488(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.513(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.508(8) . ?
C7 C8 1.383(7) . ?
C7 C12 1.397(8) . ?
C8 C9 1.384(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.374(8) . ?
C9 C13 1.498(7) . ?
C10 C11 1.400(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.383(7) . ?
C11 C14 1.502(7) . ?
C12 H12A 0.9300 . ?
C15 C16 1.369(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.389(11) . ?
C16 H16A 0.9300 . ?
C17 C18 1.331(11) . ?
C17 C20 1.478(9) . ?
C18 C19 1.398(9) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C24 1.298(11) . ?
C20 C21 1.404(10) . ?
C21 C22 1.393(10) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.369(12) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.365(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.343(8) . ?
C26 H26A 0.9300 . ?
C27 C26 1.343(8) 5_765 ?
C27 C28 1.503(10) . ?
C28 C29 1.389(7) . ?
C28 C29 1.389(7) 5_765 ?
C29 C30 1.395(9) . ?
C29 H29A 0.9300 . ?
C30 H30A 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
O7 Co1 O7 174.8(2) 5_765 . ?
O7 Co1 O2 93.89(16) 5_765 5_665 ?
O7 Co1 O2 85.86(16) . 5_665 ?
O7 Co1 O2 85.86(16) 5_765 1_665 ?
O7 Co1 O2 93.89(16) . 1_665 ?
O2 Co1 O2 174.7(2) 5_665 1_665 ?
O7 Co1 N4 92.62(12) 5_765 1_565 ?
O7 Co1 N4 92.62(12) . 1_565 ?
O2 Co1 N4 92.66(11) 5_665 1_565 ?
O2 Co1 N4 92.66(11) 1_665 1_565 ?
O7 Co1 N5 87.38(12) 5_765 . ?
O7 Co1 N5 87.38(12) . . ?
O2 Co1 N5 87.34(11) 5_665 . ?
O2 Co1 N5 87.34(11) 1_665 . ?
N4 Co1 N5 180.000(2) 1_565 . ?
O6 Co2 O1 108.43(15) . 1_665 ?
O6 Co2 N2 87.30(17) . . ?
O1 Co2 N2 91.32(18) 1_665 . ?
O6 Co2 O4 99.41(15) . 4_655 ?
O1 Co2 O4 151.99(15) 1_665 4_655 ?
N2 Co2 O4 86.82(17) . 4_655 ?
O6 Co2 O5 159.08(15) . 4_655 ?
O1 Co2 O5 92.09(14) 1_665 4_655 ?
N2 Co2 O5 88.19(17) . 4_655 ?
O4 Co2 O5 59.92(14) 4_655 4_655 ?
O6 Co2 N3 92.72(19) . 1_545 ?
O1 Co2 N3 92.73(19) 1_665 1_545 ?
N2 Co2 N3 175.72(18) . 1_545 ?
O4 Co2 N3 88.95(17) 4_655 1_545 ?
O5 Co2 N3 90.29(17) 4_655 1_545 ?
C1 O1 Co2 132.4(3) . 1_445 ?
C1 O2 Co1 163.6(4) . 1_445 ?
C13 O4 Co2 90.1(3) . 4_545 ?
C13 O5 Co2 89.9(3) . 4_545 ?
C14 O6 Co2 142.4(4) . . ?
C14 O7 Co1 139.6(4) . . ?
C6 N1 C5 128.4(6) . . ?
C6 N1 C2 118.8(7) . . ?
C5 N1 C2 112.8(7) . . ?
C19 N2 C15 117.5(6) . . ?
C19 N2 Co2 121.1(4) . . ?
C15 N2 Co2 121.4(4) . . ?
C23 N3 C22 113.6(6) . . ?
C23 N3 Co2 122.6(5) . 1_565 ?
C22 N3 Co2 122.9(5) . 1_565 ?
C25 N4 C25 114.3(7) . 5_765 ?
C25 N4 Co1 122.8(4) . 1_545 ?
C25 N4 Co1 122.8(4) 5_765 1_545 ?
C30 N5 C30 117.1(7) . 5_765 ?
C30 N5 Co1 121.4(4) . . ?
C30 N5 Co1 121.4(4) 5_765 . ?
O2 C1 O1 125.7(5) . . ?
O2 C1 C2 117.1(5) . . ?
O1 C1 C2 117.0(5) . . ?
N1 C2 C3 102.3(7) . . ?
N1 C2 C1 111.7(5) . . ?
C3 C2 C1 112.9(7) . . ?
N1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C4 C3 C2 107.5(9) . . ?
C4 C3 H3A 110.2 . . ?
C2 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C3 C4 C5 103.4(9) . . ?
C3 C4 H4A 111.1 . . ?
C5 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
C5 C4 H4B 111.1 . . ?
H4A C4 H4B 109.0 . . ?
N1 C5 C4 102.7(7) . . ?
N1 C5 H5A 111.2 . . ?
C4 C5 H5A 111.2 . . ?
N1 C5 H5B 111.2 . . ?
C4 C5 H5B 111.2 . . ?
H5A C5 H5B 109.1 . . ?
O3 C6 N1 124.7(6) . . ?
O3 C6 C7 120.6(8) . . ?
N1 C6 C7 114.7(7) . . ?
C8 C7 C12 119.4(5) . . ?
C8 C7 C6 121.6(5) . . ?
C12 C7 C6 118.7(5) . . ?
C7 C8 C9 120.4(5) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 C13 120.4(5) . . ?
C8 C9 C13 119.3(5) . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 C14 118.8(4) . . ?
C10 C11 C14 121.7(5) . . ?
C11 C12 C7 120.3(5) . . ?
C11 C12 H12A 119.9 . . ?
C7 C12 H12A 119.9 . . ?
O5 C13 O4 120.1(5) . . ?
O5 C13 C9 120.5(5) . . ?
O4 C13 C9 119.4(5) . . ?
O7 C14 O6 126.1(5) . . ?
O7 C14 C11 116.0(4) . . ?
O6 C14 C11 117.9(4) . . ?
N2 C15 C16 123.0(7) . . ?
N2 C15 H15A 118.5 . . ?
C16 C15 H15A 118.5 . . ?
C15 C16 C17 119.4(7) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C18 C17 C16 116.4(6) . . ?
C18 C17 C20 121.6(7) . . ?
C16 C17 C20 121.9(7) . . ?
C17 C18 C19 120.8(7) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
N2 C19 C18 122.8(7) . . ?
N2 C19 H19A 118.6 . . ?
C18 C19 H19A 118.6 . . ?
C24 C20 C21 114.2(7) . . ?
C24 C20 C17 123.0(7) . . ?
C21 C20 C17 122.4(6) . . ?
C22 C21 C20 118.1(7) . . ?
C22 C21 H21A 120.9 . . ?
C20 C21 H21A 120.9 . . ?
N3 C22 C21 124.2(7) . . ?
N3 C22 H22A 117.9 . . ?
C21 C22 H22A 117.9 . . ?
N3 C23 C24 126.1(8) . . ?
N3 C23 H23A 116.9 . . ?
C24 C23 H23A 116.9 . . ?
C20 C24 C23 122.5(9) . . ?
C20 C24 H24A 118.7 . . ?
C23 C24 H24A 118.7 . . ?
N4 C25 C26 124.8(7) . . ?
N4 C25 H25A 117.6 . . ?
C26 C25 H25A 117.6 . . ?
C27 C26 C25 119.9(7) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C26 116.1(8) . 5_765 ?
C26 C27 C28 122.0(4) . . ?
C26 C27 C28 122.0(4) 5_765 . ?
C29 C28 C29 117.4(8) . 5_765 ?
C29 C28 C27 121.3(4) . . ?
C29 C28 C27 121.3(4) 5_765 . ?
C28 C29 C30 118.8(7) . . ?
C28 C29 H29A 120.6 . . ?
C30 C29 H29A 120.6 . . ?
N5 C30 C29 123.9(6) . . ?
N5 C30 H30A 118.0 . . ?
C29 C30 H30A 118.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co2 O6 C14 -68.5(6) 1_665 . . . ?
N2 Co2 O6 C14 -159.0(6) . . . . ?
O4 Co2 O6 C14 114.7(5) 4_655 . . . ?
O5 Co2 O6 C14 123.2(6) 4_655 . . . ?
N3 Co2 O6 C14 25.3(6) 1_545 . . . ?
O7 Co1 O7 C14 -91.9(5) 5_765 . . . ?
O2 Co1 O7 C14 -179.4(6) 5_665 . . . ?
O2 Co1 O7 C14 -4.8(6) 1_665 . . . ?
N4 Co1 O7 C14 88.1(5) 1_565 . . . ?
N5 Co1 O7 C14 -91.9(5) . . . . ?
O6 Co2 N2 C19 143.2(5) . . . . ?
O1 Co2 N2 C19 34.8(5) 1_665 . . . ?
O4 Co2 N2 C19 -117.2(5) 4_655 . . . ?
O5 Co2 N2 C19 -57.3(5) 4_655 . . . ?
N3 Co2 N2 C19 -127(3) 1_545 . . . ?
O6 Co2 N2 C15 -38.3(5) . . . . ?
O1 Co2 N2 C15 -146.6(5) 1_665 . . . ?
O4 Co2 N2 C15 61.3(5) 4_655 . . . ?
O5 Co2 N2 C15 121.3(5) 4_655 . . . ?
N3 Co2 N2 C15 52(3) 1_545 . . . ?
O7 Co1 N5 C30 123.3(4) 5_765 . . . ?
O7 Co1 N5 C30 -56.7(4) . . . . ?
O2 Co1 N5 C30 29.2(4) 5_665 . . . ?
O2 Co1 N5 C30 -150.8(4) 1_665 . . . ?
N4 Co1 N5 C30 69(100) 1_565 . . . ?
O7 Co1 N5 C30 -56.7(4) 5_765 . . 5_765 ?
O7 Co1 N5 C30 123.3(4) . . . 5_765 ?
O2 Co1 N5 C30 -150.8(4) 5_665 . . 5_765 ?
O2 Co1 N5 C30 29.2(4) 1_665 . . 5_765 ?
N4 Co1 N5 C30 -111(100) 1_565 . . 5_765 ?
Co1 O2 C1 O1 -86.4(15) 1_445 . . . ?
Co1 O2 C1 C2 99.1(15) 1_445 . . . ?
Co2 O1 C1 O2 -5.8(9) 1_445 . . . ?
Co2 O1 C1 C2 168.7(5) 1_445 . . . ?
C6 N1 C2 C3 -175.2(7) . . . . ?
C5 N1 C2 C3 3.7(9) . . . . ?
C6 N1 C2 C1 63.7(8) . . . . ?
C5 N1 C2 C1 -117.4(7) . . . . ?
O2 C1 C2 N1 -158.6(6) . . . . ?
O1 C1 C2 N1 26.4(9) . . . . ?
O2 C1 C2 C3 86.8(8) . . . . ?
O1 C1 C2 C3 -88.2(7) . . . . ?
N1 C2 C3 C4 17.8(12) . . . . ?
C1 C2 C3 C4 138.0(9) . . . . ?
C2 C3 C4 C5 -31.7(14) . . . . ?
C6 N1 C5 C4 155.9(9) . . . . ?
C2 N1 C5 C4 -22.8(10) . . . . ?
C3 C4 C5 N1 32.3(13) . . . . ?
C5 N1 C6 O3 -172.6(7) . . . . ?
C2 N1 C6 O3 6.1(10) . . . . ?
C5 N1 C6 C7 9.8(10) . . . . ?
C2 N1 C6 C7 -171.5(5) . . . . ?
O3 C6 C7 C8 -112.9(8) . . . . ?
N1 C6 C7 C8 64.8(9) . . . . ?
O3 C6 C7 C12 60.8(9) . . . . ?
N1 C6 C7 C12 -121.6(7) . . . . ?
C12 C7 C8 C9 -1.5(11) . . . . ?
C6 C7 C8 C9 172.1(7) . . . . ?
C7 C8 C9 C10 1.1(10) . . . . ?
C7 C8 C9 C13 -177.9(6) . . . . ?
C8 C9 C10 C11 2.3(9) . . . . ?
C13 C9 C10 C11 -178.7(5) . . . . ?
C9 C10 C11 C12 -5.2(9) . . . . ?
C9 C10 C11 C14 171.6(5) . . . . ?
C10 C11 C12 C7 4.8(10) . . . . ?
C14 C11 C12 C7 -172.1(6) . . . . ?
C8 C7 C12 C11 -1.5(11) . . . . ?
C6 C7 C12 C11 -175.3(7) . . . . ?
Co2 O5 C13 O4 -0.1(5) 4_545 . . . ?
Co2 O5 C13 C9 -178.7(5) 4_545 . . . ?
Co2 O4 C13 O5 0.1(5) 4_545 . . . ?
Co2 O4 C13 C9 178.7(4) 4_545 . . . ?
C10 C9 C13 O5 -12.2(8) . . . . ?
C8 C9 C13 O5 166.8(6) . . . . ?
C10 C9 C13 O4 169.2(5) . . . . ?
C8 C9 C13 O4 -11.9(8) . . . . ?
Co1 O7 C14 O6 -38.9(9) . . . . ?
Co1 O7 C14 C11 141.9(5) . . . . ?
Co2 O6 C14 O7 91.9(7) . . . . ?
Co2 O6 C14 C11 -88.9(7) . . . . ?
C12 C11 C14 O7 -1.8(8) . . . . ?
C10 C11 C14 O7 -178.7(5) . . . . ?
C12 C11 C14 O6 179.0(5) . . . . ?
C10 C11 C14 O6 2.1(8) . . . . ?
C19 N2 C15 C16 1.3(12) . . . . ?
Co2 N2 C15 C16 -177.3(6) . . . . ?
N2 C15 C16 C17 -2.1(14) . . . . ?
C15 C16 C17 C18 1.3(12) . . . . ?
C15 C16 C17 C20 -176.6(7) . . . . ?
C16 C17 C18 C19 0.1(12) . . . . ?
C20 C17 C18 C19 178.0(7) . . . . ?
C15 N2 C19 C18 0.2(11) . . . . ?
Co2 N2 C19 C18 178.8(6) . . . . ?
C17 C18 C19 N2 -0.9(13) . . . . ?
C18 C17 C20 C24 -50.2(14) . . . . ?
C16 C17 C20 C24 127.6(12) . . . . ?
C18 C17 C20 C21 136.8(9) . . . . ?
C16 C17 C20 C21 -45.5(11) . . . . ?
C24 C20 C21 C22 6.9(14) . . . . ?
C17 C20 C21 C22 -179.4(8) . . . . ?
C23 N3 C22 C21 -9.0(14) . . . . ?
Co2 N3 C22 C21 -178.5(7) 1_565 . . . ?
C20 C21 C22 N3 -0.1(14) . . . . ?
C22 N3 C23 C24 12(2) . . . . ?
Co2 N3 C23 C24 -178.7(14) 1_565 . . . ?
C21 C20 C24 C23 -5(2) . . . . ?
C17 C20 C24 C23 -178.6(14) . . . . ?
N3 C23 C24 C20 -5(3) . . . . ?
C25 N4 C25 C26 1.6(9) 5_765 . . . ?
Co1 N4 C25 C26 -178.4(9) 1_545 . . . ?
N4 C25 C26 C27 -3.3(17) . . . . ?
C25 C26 C27 C26 1.5(8) . . . 5_765 ?
C25 C26 C27 C28 -178.5(8) . . . . ?
C26 C27 C28 C29 -43.8(6) . . . . ?
C26 C27 C28 C29 136.2(6) 5_765 . . . ?
C26 C27 C28 C29 136.2(6) . . . 5_765 ?
C26 C27 C28 C29 -43.8(6) 5_765 . . 5_765 ?
C29 C28 C29 C30 0.3(5) 5_765 . . . ?
C27 C28 C29 C30 -179.7(5) . . . . ?
C30 N5 C30 C29 0.3(5) 5_765 . . . ?
Co1 N5 C30 C29 -179.7(5) . . . . ?
C28 C29 C30 N5 -0.6(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.087
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-L_CCDC-1050242
_database_code_depnum_ccdc_archive 'CCDC 1050242'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H56 Co3 N8 O20'
_chemical_formula_weight         1361.90

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           Trigonal
_symmetry_space_group_name_H-M   P3(2)21

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

_cell_length_a                   11.3994(3)
_cell_length_b                   11.3994(3)
_cell_length_c                   41.5243(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4673.0(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5646
_cell_measurement_theta_min      3.8440
_cell_measurement_theta_max      28.8090

_exptl_crystal_description       block
_exptl_crystal_colour            orange-coloured
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2103
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_min  0.94279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10861
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         24.97
_reflns_number_total             5354
_reflns_number_gt                5062
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1122P)²+14.9499P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         5354
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1790
_refine_ls_wR_factor_gt          0.1740
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.004
_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 0.52658(8) 0.52658(8) 0.0000 0.0104(3) Uani 1 2 d S . .
Co2 Co 0.61893(7) 0.51295(7) 0.110060(17) 0.0137(2) Uani 1 1 d . . .
O1 O 0.6984(4) 0.4366(4) 0.07815(9) 0.0191(9) Uani 1 1 d . . .
O1W O -0.1517(12) 0.4739(12) -0.0296(2) 0.041(3) Uani 0.50 1 d P . .
O2 O 0.6020(4) 0.4324(4) 0.03099(10) 0.0223(9) Uani 1 1 d . . .
O2W O -0.1674(7) 0.2132(8) -0.04086(16) 0.0622(19) Uani 1 1 d . . .
O3 O 0.9755(7) 0.5705(7) 0.03643(15) 0.0550(16) Uiso 1 1 d . . .
O3W O 0.7607(9) 0.2402(8) 0.1563(2) 0.081(2) Uani 1 1 d . . .
O4 O 1.0249(4) 0.4397(4) 0.17432(9) 0.0202(9) Uani 1 1 d . . .
O5 O 1.2442(4) 0.5515(4) 0.18211(9) 0.0210(9) Uani 1 1 d . . .
O6 O 1.5400(4) 0.6066(4) 0.08563(9) 0.0179(8) Uani 1 1 d . . .
O7 O 1.4502(4) 0.5897(5) 0.03674(9) 0.0203(9) Uani 1 1 d . . .
N1 N 0.8592(7) 0.3509(9) 0.05130(14) 0.048(2) Uani 1 1 d . . .
N2 N 0.8035(5) 0.7038(5) 0.11112(11) 0.0211(12) Uani 1 1 d . . .
N3 N 1.4270(6) 1.3240(5) 0.11286(12) 0.0230(12) Uani 1 1 d . . .
N4 N -0.2859(5) -0.2859(5) 0.0000 0.0131(13) Uani 1 2 d S . .
N5 N 0.3359(6) 0.3359(6) 0.0000 0.0161(15) Uani 1 2 d S . .
C1 C 0.6749(6) 0.4072(6) 0.04866(13) 0.0181(13) Uani 1 1 d . . .
C2 C 0.7339(9) 0.3253(11) 0.03418(19) 0.052(3) Uani 1 1 d . . .
H2A H 0.7535 0.3473 0.0113 0.063 Uiso 1 1 calc R . .
C3 C 0.6374(13) 0.1720(12) 0.0383(4) 0.101(6) Uani 1 1 d . . .
H3A H 0.5748 0.1545 0.0559 0.122 Uiso 1 1 calc R . .
H3B H 0.5859 0.1330 0.0188 0.122 Uiso 1 1 calc R . .
C4 C 0.7288(15) 0.1126(16) 0.0456(4) 0.104(6) Uani 1 1 d . . .
H4A H 0.7623 0.0937 0.0259 0.125 Uiso 1 1 calc R . .
H4B H 0.6814 0.0301 0.0582 0.125 Uiso 1 1 calc R . .
C5 C 0.8450(9) 0.2270(11) 0.0651(2) 0.055(3) Uani 1 1 d . . .
H5A H 0.8220 0.2199 0.0878 0.066 Uiso 1 1 calc R . .
H5B H 0.9281 0.2240 0.0628 0.066 Uiso 1 1 calc R . .
C6 C 0.9667(8) 0.4730(8) 0.05206(19) 0.0398(17) Uiso 1 1 d . . .
C7 C 1.0783(7) 0.4936(9) 0.07398(15) 0.0371(18) Uani 1 1 d . . .
C8 C 1.0578(7) 0.4771(8) 0.10703(15) 0.0318(17) Uani 1 1 d . . .
H8A H 0.9714 0.4441 0.1155 0.038 Uiso 1 1 calc R . .
C9 C 1.1675(7) 0.5103(7) 0.12738(13) 0.0207(13) Uani 1 1 d . . .
C10 C 1.2937(6) 0.5518(6) 0.11491(14) 0.0182(12) Uani 1 1 d . . .
H10A H 1.3668 0.5754 0.1286 0.022 Uiso 1 1 calc R . .
C11 C 1.3113(6) 0.5581(6) 0.08188(14) 0.0180(12) Uani 1 1 d . . .
C12 C 1.2050(7) 0.5325(7) 0.06158(14) 0.0269(14) Uani 1 1 d . . .
H12A H 1.2189 0.5415 0.0394 0.032 Uiso 1 1 calc R . .
C13 C 1.1439(6) 0.4987(6) 0.16305(13) 0.0162(12) Uani 1 1 d . . .
C14 C 1.4448(5) 0.5879(5) 0.06705(13) 0.0136(11) Uani 1 1 d . . .
C15 C 0.8064(7) 0.8203(7) 0.1151(2) 0.0348(17) Uani 1 1 d . . .
H15A H 0.7237 0.8179 0.1165 0.042 Uiso 1 1 calc R . .
C16 C 0.9217(8) 0.9443(7) 0.1174(2) 0.0405(19) Uani 1 1 d . . .
H16A H 0.9175 1.0227 0.1210 0.049 Uiso 1 1 calc R . .
C17 C 1.0498(6) 0.9489(6) 0.11394(14) 0.0235(14) Uani 1 1 d . . .
C18 C 1.0458(7) 0.8279(7) 0.10979(17) 0.0294(16) Uani 1 1 d . . .
H18A H 1.1260 0.8260 0.1076 0.035 Uiso 1 1 calc R . .
C19 C 0.9223(6) 0.7079(6) 0.10880(15) 0.0220(13) Uani 1 1 d . . .
H19A H 0.9223 0.6268 0.1064 0.026 Uiso 1 1 calc R . .
C20 C 1.1783(7) 1.0793(7) 0.11397(15) 0.0292(16) Uani 1 1 d . . .
C21 C 1.2723(11) 1.1072(10) 0.0921(2) 0.086(5) Uani 1 1 d . . .
H21A H 1.2564 1.0440 0.0760 0.103 Uiso 1 1 calc R . .
C22 C 1.3944(11) 1.2284(10) 0.0924(2) 0.060(3) Uiso 1 1 d . . .
H22A H 1.4574 1.2413 0.0765 0.073 Uiso 1 1 calc R . .
C23 C 1.3303(7) 1.3036(7) 0.13510(18) 0.0303(15) Uani 1 1 d . . .
H23A H 1.3485 1.3717 0.1500 0.036 Uiso 1 1 calc R . .
C24 C 1.2045(7) 1.1838(7) 0.13633(18) 0.0315(16) Uani 1 1 d . . .
H24A H 1.1397 1.1730 0.1515 0.038 Uiso 1 1 calc R . .
C25 C -0.1919(7) -0.2562(6) 0.02300(14) 0.0236(13) Uani 1 1 d . . .
H25A H -0.2104 -0.3190 0.0393 0.028 Uiso 1 1 calc R . .
C26 C -0.0713(7) -0.1386(7) 0.02348(15) 0.0269(15) Uani 1 1 d . . .
H26A H -0.0089 -0.1237 0.0396 0.032 Uiso 1 1 calc R . .
C27 C -0.0403(7) -0.0403(7) 0.0000 0.0181(17) Uani 1 2 d S . .
C28 C 0.0895(8) 0.0895(8) 0.0000 0.0229(19) Uani 1 2 d S . .
C29 C 0.2117(6) 0.0935(6) 0.00639(15) 0.0210(13) Uani 1 1 d . . .
H29A H 0.2135 0.0144 0.0107 0.025 Uiso 1 1 calc R . .
C30 C 0.3300(6) 0.2179(6) 0.00609(15) 0.0235(14) Uani 1 1 d . . .
H30A H 0.4108 0.2195 0.0104 0.028 Uiso 1 1 calc R . .
O4W O 0.6095(18) 0.9694(18) 0.1277(4) 0.024(4) Uiso 0.25 1 d P A 1
O5W O 1.385(3) 0.885(3) 0.1037(6) 0.057(6) Uiso 0.25 1 d P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O7 2.056(4) 4_545 ?
Co1 O7 2.056(4) 1_455 ?
Co1 O2 2.115(4) 4 ?
Co1 O2 2.115(4) . ?
Co1 N4 2.137(6) 1_665 ?
Co1 N5 2.173(7) . ?
Co2 O6 1.985(4) 1_455 ?
Co2 O1 2.030(4) . ?
Co2 N2 2.141(5) . ?
Co2 N3 2.174(5) 1_445 ?
Co2 O5 2.188(4) 5_565 ?
Co2 O4 2.186(4) 5_565 ?
O1 C1 1.262(7) . ?
O2 C1 1.245(7) . ?
O3 C6 1.248(10) . ?
O4 C13 1.265(7) . ?
O4 Co2 2.186(4) 5_665 ?
O5 C13 1.267(7) . ?
O5 Co2 2.188(4) 5_665 ?
O6 C14 1.259(7) . ?
O6 Co2 1.985(4) 1_655 ?
O7 C14 1.260(7) . ?
O7 Co1 2.056(4) 1_655 ?
N1 C6 1.317(11) . ?
N1 C5 1.457(13) . ?
N1 C2 1.488(9) . ?
N2 C15 1.322(9) . ?
N2 C19 1.335(8) . ?
N3 C22 1.283(11) . ?
N3 C23 1.366(9) . ?
N3 Co2 2.174(5) 1_665 ?
N4 C25 1.346(7) . ?
N4 C25 1.346(7) 4 ?
N4 Co1 2.137(6) 1_445 ?
N5 C30 1.337(7) 4 ?
N5 C30 1.337(7) . ?
C1 C2 1.521(10) . ?
C2 C3 1.539(17) . ?
C3 C4 1.531(13) . ?
C4 C5 1.545(14) . ?
C6 C7 1.484(10) . ?
C7 C12 1.381(9) . ?
C7 C8 1.389(9) . ?
C8 C9 1.396(9) . ?
C9 C10 1.372(9) . ?
C9 C13 1.499(8) . ?
C10 C11 1.383(8) . ?
C11 C12 1.381(9) . ?
C11 C14 1.515(8) . ?
C15 C16 1.370(10) . ?
C16 C17 1.443(11) . ?
C17 C18 1.367(10) . ?
C17 C20 1.475(8) . ?
C18 C19 1.389(9) . ?
C20 C21 1.317(11) . ?
C20 C24 1.419(10) . ?
C21 C22 1.387(14) . ?
C23 C24 1.402(10) . ?
C25 C26 1.358(9) . ?
C26 C27 1.391(8) . ?
C27 C26 1.391(8) 4 ?
C27 C28 1.480(12) . ?
C28 C29 1.396(8) . ?
C28 C29 1.396(8) 4 ?
C29 C30 1.385(9) . ?

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
O7 Co1 O7 175.8(3) 4_545 1_455 ?
O7 Co1 O2 94.42(17) 4_545 4 ?
O7 Co1 O2 85.37(17) 1_455 4 ?
O7 Co1 O2 85.37(17) 4_545 . ?
O7 Co1 O2 94.42(17) 1_455 . ?
O2 Co1 O2 174.2(2) 4 . ?
O7 Co1 N4 92.10(13) 4_545 1_665 ?
O7 Co1 N4 92.10(13) 1_455 1_665 ?
O2 Co1 N4 92.90(11) 4 1_665 ?
O2 Co1 N4 92.90(11) . 1_665 ?
O7 Co1 N5 87.90(13) 4_545 . ?
O7 Co1 N5 87.90(13) 1_455 . ?
O2 Co1 N5 87.10(11) 4 . ?
O2 Co1 N5 87.10(11) . . ?
N4 Co1 N5 180.0 1_665 . ?
O6 Co2 O1 108.45(16) 1_455 . ?
O6 Co2 N2 86.75(18) 1_455 . ?
O1 Co2 N2 91.53(19) . . ?
O6 Co2 N3 93.31(19) 1_455 1_445 ?
O1 Co2 N3 93.1(2) . 1_445 ?
N2 Co2 N3 175.11(19) . 1_445 ?
O6 Co2 O5 159.01(16) 1_455 5_565 ?
O1 Co2 O5 92.14(16) . 5_565 ?
N2 Co2 O5 88.72(18) . 5_565 ?
N3 Co2 O5 89.50(18) 1_445 5_565 ?
O6 Co2 O4 99.16(16) 1_455 5_565 ?
O1 Co2 O4 152.13(16) . 5_565 ?
N2 Co2 O4 86.27(17) . 5_565 ?
N3 Co2 O4 88.89(18) 1_445 5_565 ?
O5 Co2 O4 60.07(15) 5_565 5_565 ?
C1 O1 Co2 131.8(4) . . ?
C1 O2 Co1 164.5(4) . . ?
C13 O4 Co2 90.2(3) . 5_665 ?
C13 O5 Co2 90.1(3) . 5_665 ?
C14 O6 Co2 143.7(4) . 1_655 ?
C14 O7 Co1 139.6(4) . 1_655 ?
C6 N1 C5 127.5(7) . . ?
C6 N1 C2 120.9(8) . . ?
C5 N1 C2 111.6(8) . . ?
C15 N2 C19 117.3(6) . . ?
C15 N2 Co2 122.8(5) . . ?
C19 N2 Co2 119.9(4) . . ?
C22 N3 C23 116.0(7) . . ?
C22 N3 Co2 121.8(6) . 1_665 ?
C23 N3 Co2 122.1(4) . 1_665 ?
C25 N4 C25 116.8(7) . 4 ?
C25 N4 Co1 121.6(3) . 1_445 ?
C25 N4 Co1 121.6(3) 4 1_445 ?
C30 N5 C30 116.2(7) 4 . ?
C30 N5 Co1 121.9(4) 4 . ?
C30 N5 Co1 121.9(4) . . ?
O2 C1 O1 126.0(6) . . ?
O2 C1 C2 117.4(5) . . ?
O1 C1 C2 116.5(5) . . ?
N1 C2 C1 111.5(6) . . ?
N1 C2 C3 103.9(8) . . ?
C1 C2 C3 111.6(8) . . ?
C4 C3 C2 105.4(10) . . ?
C3 C4 C5 102.5(8) . . ?
N1 C5 C4 104.1(8) . . ?
O3 C6 N1 123.2(8) . . ?
O3 C6 C7 119.8(8) . . ?
N1 C6 C7 116.9(7) . . ?
C12 C7 C8 119.4(6) . . ?
C12 C7 C6 119.9(6) . . ?
C8 C7 C6 120.7(6) . . ?
C9 C8 C7 119.6(6) . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 C13 120.9(5) . . ?
C8 C9 C13 118.5(5) . . ?
C9 C10 C11 119.5(6) . . ?
C10 C11 C12 120.3(6) . . ?
C10 C11 C14 121.2(5) . . ?
C12 C11 C14 118.4(5) . . ?
C11 C12 C7 120.4(6) . . ?
O4 C13 O5 119.6(5) . . ?
O4 C13 C9 120.6(5) . . ?
O5 C13 C9 119.7(5) . . ?
O6 C14 O7 125.4(5) . . ?
O6 C14 C11 118.2(5) . . ?
O7 C14 C11 116.4(5) . . ?
N2 C15 C16 125.0(7) . . ?
C15 C16 C17 117.5(7) . . ?
C18 C17 C16 117.0(6) . . ?
C18 C17 C20 122.2(7) . . ?
C16 C17 C20 120.8(7) . . ?
C17 C18 C19 120.2(7) . . ?
N2 C19 C18 122.9(6) . . ?
C21 C20 C24 116.4(7) . . ?
C21 C20 C17 121.4(7) . . ?
C24 C20 C17 122.2(7) . . ?
C20 C21 C22 121.7(8) . . ?
N3 C22 C21 124.9(10) . . ?
N3 C23 C24 122.4(7) . . ?
C23 C24 C20 118.5(7) . . ?
N4 C25 C26 123.0(6) . . ?
C25 C26 C27 120.6(6) . . ?
C26 C27 C26 116.0(8) 4 . ?
C26 C27 C28 122.0(4) 4 . ?
C26 C27 C28 122.0(4) . . ?
C29 C28 C29 118.0(8) . 4 ?
C29 C28 C27 121.0(4) . . ?
C29 C28 C27 121.0(4) 4 . ?
C30 C29 C28 118.5(6) . . ?
N5 C30 C29 124.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.735
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.125

#end
