# 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
_database_code_depnum_ccdc_archive 'CCDC 1034908'
_audit_update_record             
;
2015-06-24 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H17 Br Co N2 O4'
_chemical_formula_weight         464.18

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n


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

_cell_length_a                   10.3019(16)
_cell_length_b                   15.482(3)
_cell_length_c                   10.9190(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.482(3)
_cell_angle_gamma                90.00
_cell_volume                     1739.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    872
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      19.27


_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    3.310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3661
_exptl_absorpt_correction_T_max  0.6922
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8674
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3053
_reflns_number_gt                2488
_reflns_threshold_expression     >2sigma(I)

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

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

 There is extensive disorder in the imidazolium and the atoms have been refined 
 as isotropic. All atoms of the imidazolium are disordered over two orientations 
 in the refined ratio 0.5 : 0.5 except for the C atoms of the ethyl group. The 
 methylene C atom was refined disordered over three positions with the occupation 
 of 0.5, 0.25, 0.25 for C14, C14, C14B, respectively. The methyl C atom was refined 
 disorderly over four positions with the occupation of 0.25 for each one. To assist the 
 refinement, the bonds of the imidazole ring and the ethyl group were restrained and the 
 thermal parameters on adjacent atoms were restrained to be similar for the ethyl group. 
;

_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)+(0.0451P)²+1.1628P] 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         3053
_refine_ls_number_parameters     240
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.038
_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 0.89227(4) 0.01761(2) 0.40464(3) 0.02112(13) Uani 1 1 d . . .
Br1 Br 0.71519(4) 0.05257(3) 0.25412(3) 0.04599(14) Uani 1 1 d . . .
O1 O 0.5376(2) 0.40428(16) 0.8482(2) 0.0434(6) Uani 1 1 d . . .
O2 O 0.6971(2) 0.43090(16) 0.9846(2) 0.0444(7) Uani 1 1 d . . .
O3 O 0.8619(3) 0.10861(16) 0.5384(2) 0.0465(7) Uani 1 1 d . . .
O4 O 1.0196(2) 0.08507(16) 0.6779(2) 0.0468(7) Uani 1 1 d . . .
C1 C 0.6476(3) 0.39067(18) 0.8965(3) 0.0250(7) Uani 1 1 d . . .
C2 C 0.9192(3) 0.12216(19) 0.6388(3) 0.0281(7) Uani 1 1 d . . .
C3 C 0.7251(3) 0.31956(18) 0.8408(3) 0.0235(7) Uani 1 1 d . . .
C4 C 0.8361(3) 0.3379(2) 0.7818(3) 0.0296(7) Uani 1 1 d . . .
H4A H 0.8683 0.3941 0.7831 0.036 Uiso 1 1 calc R . .
C5 C 0.9022(3) 0.2734(2) 0.7192(3) 0.0302(7) Uani 1 1 d . . .
H5A H 0.9762 0.2878 0.6778 0.036 Uiso 1 1 calc R . .
C6 C 0.8595(3) 0.18985(19) 0.7181(3) 0.0246(7) Uani 1 1 d . . .
C7 C 0.7515(3) 0.16690(19) 0.7880(3) 0.0240(7) Uani 1 1 d . . .
C8 C 0.7110(3) 0.0799(2) 0.8000(3) 0.0357(8) Uani 1 1 d . . .
H8A H 0.7551 0.0364 0.7604 0.043 Uiso 1 1 calc R . .
C9 C 0.6089(4) 0.0594(2) 0.8684(4) 0.0481(10) Uani 1 1 d . . .
H9A H 0.5851 0.0018 0.8771 0.058 Uiso 1 1 calc R . .
C10 C 0.5391(4) 0.1238(2) 0.9259(4) 0.0480(10) Uani 1 1 d . . .
H10A H 0.4683 0.1090 0.9716 0.058 Uiso 1 1 calc R . .
C11 C 0.5739(3) 0.2086(2) 0.9159(3) 0.0361(8) Uani 1 1 d . . .
H11A H 0.5261 0.2510 0.9542 0.043 Uiso 1 1 calc R . .
C12 C 0.6821(3) 0.23252(19) 0.8475(3) 0.0235(7) Uani 1 1 d . . .
N2 N 1.4512(9) -0.2745(6) 0.4709(9) 0.061(3) Uiso 0.50 1 d PDU A 1
C18 C 1.5361(11) -0.1518(6) 0.4008(10) 0.055(3) Uiso 0.50 1 d PD A 1
H18A H 1.5485 -0.0940 0.3811 0.065 Uiso 0.50 1 calc PR A 1
N1 N 1.6095(6) -0.2216(7) 0.3631(6) 0.0411(17) Uiso 0.50 1 d PD A 1
C17 C 1.4413(13) -0.1848(7) 0.4729(12) 0.064(5) Uiso 0.50 1 d PD A 1
H17A H 1.3815 -0.1529 0.5154 0.077 Uiso 0.50 1 calc PR A 1
C16 C 1.5553(8) -0.2939(5) 0.4062(7) 0.0343(18) Uiso 0.50 1 d PD A 1
H16A H 1.5856 -0.3495 0.3930 0.041 Uiso 0.50 1 calc PR A 1
C13 C 1.7181(8) -0.2129(6) 0.2875(8) 0.055(2) Uiso 0.50 1 d P A 1
H13A H 1.7534 -0.2691 0.2727 0.082 Uiso 0.50 1 d PR A 1
H13B H 1.6916 -0.1866 0.2108 0.082 Uiso 0.50 1 d PR A 1
H13C H 1.7830 -0.1776 0.3286 0.082 Uiso 0.50 1 d PR A 1
C14 C 1.3934(13) -0.3543(7) 0.5238(12) 0.081(3) Uiso 0.50 1 d PDU A 1
H14A H 1.3908 -0.3448 0.6115 0.097 Uiso 0.25 1 d PR A 1
H14B H 1.3037 -0.3566 0.4930 0.097 Uiso 0.25 1 d PR A 1
H14G H 1.4551 -0.3837 0.5773 0.097 Uiso 0.25 1 d PR A 3
H14H H 1.3625 -0.3931 0.4605 0.097 Uiso 0.25 1 d PR A 3
C15 C 1.447(2) -0.4426(10) 0.506(2) 0.082(6) Uiso 0.25 1 d PDU A 1
H15A H 1.3945 -0.4840 0.5467 0.123 Uiso 0.25 1 calc PR A 1
H15B H 1.5344 -0.4451 0.5390 0.123 Uiso 0.25 1 calc PR A 1
H15C H 1.4456 -0.4556 0.4197 0.123 Uiso 0.25 1 calc PR A 1
C13' C 1.4856(9) -0.0515(6) 0.4600(9) 0.063(2) Uiso 0.50 1 d P . 2
H13D H 1.4144 -0.0449 0.5131 0.095 Uiso 0.50 1 d PR . 2
H13E H 1.5627 -0.0271 0.4984 0.095 Uiso 0.50 1 d PR . 2
H13F H 1.4659 -0.0223 0.3839 0.095 Uiso 0.50 1 d PR . 2
C17' C 1.5866(14) -0.2607(12) 0.3791(13) 0.082(4) Uiso 0.50 1 d P B 2
H17B H 1.6390 -0.3011 0.3422 0.099 Uiso 0.50 1 calc PR B 2
N2' N 1.4862(13) -0.2801(7) 0.4516(11) 0.071(3) Uiso 0.50 1 d PDU B 2
C18' C 1.5984(11) -0.1793(9) 0.3695(10) 0.066(3) Uiso 0.50 1 d P B 2
H18B H 1.6583 -0.1498 0.3238 0.079 Uiso 0.50 1 calc PR B 2
N1' N 1.5082(9) -0.1447(5) 0.4375(8) 0.050(2) Uiso 0.50 1 d P B 2
C16' C 1.4397(13) -0.2081(10) 0.4794(11) 0.059(4) Uiso 0.50 1 d P B 2
H16B H 1.3657 -0.2009 0.5242 0.071 Uiso 0.50 1 calc PR B 2
C14' C 1.4737(17) -0.3723(9) 0.4679(19) 0.075(4) Uiso 0.25 1 d PDU B 2
H14C H 1.5390 -0.3947 0.5261 0.090 Uiso 0.25 1 d PR B 2
H14D H 1.4782 -0.4031 0.3908 0.090 Uiso 0.25 1 d PR B 2
C15' C 1.3393(19) -0.376(2) 0.518(2) 0.084(6) Uiso 0.25 1 d PDU B 2
H15D H 1.3171 -0.4354 0.5332 0.126 Uiso 0.25 1 calc PR B 2
H15E H 1.2777 -0.3523 0.4585 0.126 Uiso 0.25 1 calc PR B 2
H15F H 1.3378 -0.3439 0.5924 0.126 Uiso 0.25 1 calc PR B 2
C15A C 1.2851(19) -0.3184(16) 0.594(2) 0.097(5) Uiso 0.25 1 d PDU C 3
H15G H 1.2392 -0.3671 0.6250 0.146 Uiso 0.25 1 d PR C 3
H15H H 1.3424 -0.2953 0.6573 0.146 Uiso 0.25 1 d PR C 3
H15I H 1.2240 -0.2748 0.5670 0.146 Uiso 0.25 1 d PR C 3
C14B C 1.378(2) -0.3196(15) 0.520(3) 0.096(6) Uiso 0.25 1 d PDU D 4
H14E H 1.2904 -0.3165 0.4878 0.115 Uiso 0.25 1 d PR D 4
H14F H 1.3773 -0.3033 0.6051 0.115 Uiso 0.25 1 d PR D 4
C15B C 1.378(3) -0.4142(15) 0.495(3) 0.091(7) Uiso 0.25 1 d PDU D 4
H15J H 1.3127 -0.4417 0.5412 0.137 Uiso 0.25 1 calc PR D 4
H15K H 1.4615 -0.4380 0.5172 0.137 Uiso 0.25 1 calc PR D 4
H15L H 1.3591 -0.4237 0.4088 0.137 Uiso 0.25 1 calc PR 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 O1 2.040(2) 4_665 ?
Co1 O2 2.051(2) 2_646 ?
Co1 O4 2.058(2) 3_756 ?
Co1 O3 2.063(2) . ?
Co1 Br1 2.4622(6) . ?
O1 C1 1.247(4) . ?
O1 Co1 2.040(2) 4_566 ?
O2 C1 1.238(4) . ?
O2 Co1 2.051(2) 2_656 ?
O3 C2 1.239(4) . ?
O4 C2 1.242(4) . ?
O4 Co1 2.058(2) 3_756 ?
C1 C3 1.504(4) . ?
C2 C6 1.508(4) . ?
C3 C4 1.367(4) . ?
C3 C12 1.421(4) . ?
C4 C5 1.403(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.366(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.422(4) . ?
C7 C12 1.416(4) . ?
C7 C8 1.417(4) . ?
C8 C9 1.354(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.395(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.366(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.418(4) . ?
C11 H11A 0.9300 . ?
N2 C16 1.343(8) . ?
N2 C17 1.392(9) . ?
N2 C14 1.498(9) . ?
C18 C17 1.379(9) . ?
C18 N1 1.391(9) . ?
C18 H18A 0.9300 . ?
N1 C16 1.344(8) . ?
N1 C13 1.426(10) . ?
C17 H17A 0.9300 . ?
C16 H16A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9599 . ?
C13 H13C 0.9600 . ?
C14 C15 1.491(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14G 0.9600 . ?
C14 H14H 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13' N1' 1.483(11) . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9601 . ?
C13' H13F 0.9600 . ?
C17' C18' 1.271(19) . ?
C17' N2' 1.363(17) . ?
C17' H17B 0.9300 . ?
N2' C16' 1.256(17) . ?
N2' C14' 1.445(10) . ?
C18' N1' 1.328(15) . ?
C18' H18B 0.9300 . ?
N1' C16' 1.304(15) . ?
C16' H16B 0.9300 . ?
C14' C15' 1.509(10) . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C15A H15G 0.9600 . ?
C15A H15H 0.9599 . ?
C15A H15I 0.9601 . ?
C15A H14F 0.9807 . ?
C14B C15B 1.490(10) . ?
C14B H14B 0.9940 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9601 . ?
C15B H15J 0.9600 . ?
C15B H15K 0.9600 . ?
C15B H15L 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 156.89(10) 4_665 2_646 ?
O1 Co1 O4 88.99(11) 4_665 3_756 ?
O2 Co1 O4 88.30(11) 2_646 3_756 ?
O1 Co1 O3 86.82(11) 4_665 . ?
O2 Co1 O3 86.78(11) 2_646 . ?
O4 Co1 O3 157.05(10) 3_756 . ?
O1 Co1 Br1 101.55(7) 4_665 . ?
O2 Co1 Br1 101.47(8) 2_646 . ?
O4 Co1 Br1 101.89(8) 3_756 . ?
O3 Co1 Br1 101.06(8) . . ?
C1 O1 Co1 129.6(2) . 4_566 ?
C1 O2 Co1 127.4(2) . 2_656 ?
C2 O3 Co1 131.3(2) . . ?
C2 O4 Co1 125.7(2) . 3_756 ?
O2 C1 O1 125.5(3) . . ?
O2 C1 C3 118.3(3) . . ?
O1 C1 C3 116.2(3) . . ?
O3 C2 O4 125.6(3) . . ?
O3 C2 C6 115.8(3) . . ?
O4 C2 C6 118.5(3) . . ?
C4 C3 C12 119.4(3) . . ?
C4 C3 C1 120.5(3) . . ?
C12 C3 C1 120.1(2) . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 C2 121.6(3) . . ?
C7 C6 C2 118.9(3) . . ?
C12 C7 C8 118.9(3) . . ?
C12 C7 C6 119.3(3) . . ?
C8 C7 C6 121.8(3) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C7 C12 C11 118.6(3) . . ?
C7 C12 C3 119.5(3) . . ?
C11 C12 C3 121.9(3) . . ?
C16 N2 C17 106.9(8) . . ?
C16 N2 C14 111.0(9) . . ?
C17 N2 C14 141.8(10) . . ?
C17 C18 N1 106.7(8) . . ?
C17 C18 H18A 126.7 . . ?
N1 C18 H18A 126.7 . . ?
C16 N1 C18 107.7(6) . . ?
C16 N1 C13 129.0(9) . . ?
C18 N1 C13 123.2(10) . . ?
C18 C17 N2 107.9(9) . . ?
C18 C17 H17A 126.1 . . ?
N2 C17 H17A 126.1 . . ?
N2 C16 N1 110.6(7) . . ?
N2 C16 H16A 124.7 . . ?
N1 C16 H16A 124.7 . . ?
N1 C13 H13A 108.9 . . ?
N1 C13 H13B 110.2 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.4 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 123.4(13) . . ?
C15 C14 H14A 107.2 . . ?
N2 C14 H14A 106.5 . . ?
C15 C14 H14B 105.7 . . ?
N2 C14 H14B 106.6 . . ?
H14A C14 H14B 106.4 . . ?
C15 C14 H14G 53.6 . . ?
N2 C14 H14G 111.2 . . ?
H14A C14 H14G 61.1 . . ?
H14B C14 H14G 142.2 . . ?
C15 C14 H14H 56.1 . . ?
N2 C14 H14H 111.3 . . ?
H14A C14 H14H 141.6 . . ?
H14B C14 H14H 56.4 . . ?
H14G C14 H14H 109.4 . . ?
C15 C14 H14E 134.0 . . ?
N2 C14 H14E 80.8 . . ?
H14A C14 H14E 100.3 . . ?
H14B C14 H14E 29.8 . . ?
H14G C14 H14E 159.7 . . ?
H14H C14 H14E 79.5 . . ?
C15 C14 H14F 139.6 . . ?
N2 C14 H14F 79.3 . . ?
H14A C14 H14F 33.2 . . ?
H14B C14 H14F 97.0 . . ?
H14G C14 H14F 88.3 . . ?
H14H C14 H14F 152.8 . . ?
H14E C14 H14F 77.6 . . ?
C14 C15 H14G 40.0 . . ?
C14 C15 H14H 39.8 . . ?
H14G C15 H14H 79.6 . . ?
C14 C15 H15A 109.5 . . ?
H14G C15 H15A 103.3 . . ?
H14H C15 H15A 101.6 . . ?
C14 C15 H15B 109.5 . . ?
H14G C15 H15B 75.2 . . ?
H14H C15 H15B 143.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H14G C15 H15C 142.4 . . ?
H14H C15 H15C 76.2 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H14C 72.9 . . ?
H14G C15 H14C 52.1 . . ?
H14H C15 H14C 102.9 . . ?
H15A C15 H14C 140.3 . . ?
H15B C15 H14C 40.7 . . ?
H15C C15 H14C 106.4 . . ?
C14 C15 H14D 79.9 . . ?
H14G C15 H14D 103.3 . . ?
H14H C15 H14D 64.7 . . ?
H15A C15 H14D 147.0 . . ?
H15B C15 H14D 95.9 . . ?
H15C C15 H14D 39.9 . . ?
H14C C15 H14D 72.4 . . ?
N1' C13' C13' 154.2(10) . 3_856 ?
N1' C13' H13D 109.5 . . ?
C13' C13' H13D 74.4 3_856 . ?
N1' C13' H13E 108.8 . . ?
C13' C13' H13E 48.4 3_856 . ?
H13D C13' H13E 109.5 . . ?
N1' C13' H13F 110.1 . . ?
C13' C13' H13F 91.5 3_856 . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C18' C17' N2' 110.2(12) . . ?
C18' C17' H17B 124.9 . . ?
N2' C17' H17B 124.9 . . ?
C16' N2' C17' 104.6(12) . . ?
C16' N2' C14' 144.1(16) . . ?
C17' N2' C14' 111.3(15) . . ?
C17' C18' N1' 106.4(11) . . ?
C17' C18' H18B 126.8 . . ?
N1' C18' H18B 126.8 . . ?
C16' N1' C18' 107.2(9) . . ?
C16' N1' C13' 125.7(11) . . ?
C18' N1' C13' 127.1(10) . . ?
N2' C16' N1' 111.4(12) . . ?
N2' C16' H16B 124.3 . . ?
N1' C16' H16B 124.3 . . ?
N2' C14' C15' 100.0(16) . . ?
N2' C14' H14G 106.2 . . ?
C15' C14' H14G 57.5 . . ?
N2' C14' H14H 110.5 . . ?
C15' C14' H14H 28.1 . . ?
H14G C14' H14H 80.7 . . ?
N2' C14' H14C 111.8 . . ?
C15' C14' H14C 111.8 . . ?
H14G C14' H14C 56.3 . . ?
H14H C14' H14C 125.9 . . ?
N2' C14' H14D 111.8 . . ?
C15' C14' H14D 111.8 . . ?
H14G C14' H14D 141.9 . . ?
H14H C14' H14D 83.7 . . ?
H14C C14' H14D 109.5 . . ?
C14' C15' H14A 85.1 . . ?
C14' C15' H14B 114.3 . . ?
H14A C15' H14B 116.5 . . ?
C14' C15' H14G 50.8 . . ?
H14A C15' H14G 44.6 . . ?
H14B C15' H14G 149.5 . . ?
C14' C15' H14H 50.5 . . ?
H14A C15' H14H 135.2 . . ?
H14B C15' H14H 91.0 . . ?
H14G C15' H14H 93.9 . . ?
C14' C15' H15D 109.5 . . ?
H14A C15' H15D 109.0 . . ?
H14B C15' H15D 117.8 . . ?
H14G C15' H15D 92.7 . . ?
H14H C15' H15D 84.5 . . ?
C14' C15' H15E 109.5 . . ?
H14A C15' H15E 130.7 . . ?
H14B C15' H15E 14.4 . . ?
H14G C15' H15E 155.4 . . ?
H14H C15' H15E 78.2 . . ?
H15D C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H14A C15' H15F 26.9 . . ?
H14B C15' H15F 95.2 . . ?
H14G C15' H15F 71.1 . . ?
H14H C15' H15F 159.6 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14' C15' H14E 106.0 . . ?
H14A C15' H14E 95.0 . . ?
H14B C15' H14E 23.2 . . ?
H14G C15' H14E 127.1 . . ?
H14H C15' H14E 102.2 . . ?
H15D C15' H14E 138.3 . . ?
H15E C15' H14E 36.1 . . ?
H15F C15' H14E 77.6 . . ?
C14' C15' H14F 88.9 . . ?
H14A C15' H14F 25.1 . . ?
H14B C15' H14F 92.4 . . ?
H14G C15' H14F 63.7 . . ?
H14H C15' H14F 136.1 . . ?
H15D C15' H14F 130.8 . . ?
H15E C15' H14F 106.1 . . ?
H15F C15' H14F 24.4 . . ?
H14E C15' H14F 70.1 . . ?
H14A C15A H14B 78.8 . . ?
H14A C15A H15G 97.9 . . ?
H14B C15A H15G 92.1 . . ?
H14A C15A H15H 58.2 . . ?
H14B C15A H15H 133.4 . . ?
H15G C15A H15H 109.5 . . ?
H14A C15A H15I 152.7 . . ?
H14B C15A H15I 100.6 . . ?
H15G C15A H15I 109.5 . . ?
H15H C15A H15I 109.5 . . ?
H14A C15A H14E 95.2 . . ?
H14B C15A H14E 29.9 . . ?
H15G C15A H14E 114.7 . . ?
H15H C15A H14E 131.0 . . ?
H15I C15A H14E 74.7 . . ?
H14A C15A H14F 34.3 . . ?
H14B C15A H14F 92.2 . . ?
H15G C15A H14F 129.2 . . ?
H15H C15A H14F 42.2 . . ?
H15I C15A H14F 119.3 . . ?
H14E C15A H14F 91.8 . . ?
C15B C14B H14A 79.5 . . ?
C15B C14B H14B 51.8 . . ?
H14A C14B H14B 97.4 . . ?
C15B C14B H14G 52.0 . . ?
H14A C14B H14G 44.4 . . ?
H14B C14B H14G 98.1 . . ?
C15B C14B H14H 19.9 . . ?
H14A C14B H14H 98.8 . . ?
H14B C14B H14H 43.7 . . ?
H14G C14B H14H 70.4 . . ?
C15B C14B H14E 89.1 . . ?
H14A C14B H14E 115.7 . . ?
H14B C14B H14E 38.0 . . ?
H14G C14B H14E 135.0 . . ?
H14H C14B H14E 76.5 . . ?
C15B C14B H14F 116.1 . . ?
H14A C14B H14F 37.4 . . ?
H14B C14B H14F 113.6 . . ?
H14G C14B H14F 77.7 . . ?
H14H C14B H14F 134.3 . . ?
H14E C14B H14F 107.1 . . ?
C14B C15B H14B 41.7 . . ?
C14B C15B H14G 60.3 . . ?
H14B C15B H14G 96.7 . . ?
C14B C15B H14H 60.8 . . ?
H14B C15B H14H 47.8 . . ?
H14G C15B H14H 116.3 . . ?
C14B C15B H14D 91.8 . . ?
H14B C15B H14D 110.7 . . ?
H14G C15B H14D 93.5 . . ?
H14H C15B H14D 66.5 . . ?
C14B C15B H15J 109.5 . . ?
H14B C15B H15J 82.9 . . ?
H14G C15B H15J 102.7 . . ?
H14H C15B H15J 117.7 . . ?
H14D C15B H15J 157.7 . . ?
C14B C15B H15K 109.5 . . ?
H14B C15B H15K 150.7 . . ?
H14G C15B H15K 55.3 . . ?
H14H C15B H15K 132.4 . . ?
H14D C15B H15K 67.5 . . ?
H15J C15B H15K 109.5 . . ?
C14B C15B H15L 109.5 . . ?
H14B C15B H15L 89.9 . . ?
H14G C15B H15L 147.7 . . ?
H14H C15B H15L 49.3 . . ?
H14D C15B H15L 54.9 . . ?
H15J C15B H15L 109.5 . . ?
H15K C15B H15L 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1034909'
_audit_update_record             
;
2015-06-24 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H66 Co7 N4 O28'
_chemical_formula_weight         2015.94

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           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   19.719(2)
_cell_length_b                   15.6642(17)
_cell_length_c                   27.118(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8376.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    925
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      15.34

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4092
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40838
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7372
_reflns_number_gt                5552
_reflns_threshold_expression     >2sigma(I)

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

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

 The propyl group of the imidazolium is disordered over two orientations in 
 the refined ratio 0.5 : 0.5. O(4) of a carboxyl group was refined disordered 
 over two orientations in the refined ratio 0.5 : 0.5. To assist the refinement, 
 the bonds of C(41)---C(42), C(42)---C(43), C(41')---C(42'), C(42')---C(43'), 
 N(2)---C(41), N(2)---C(41'), C(2)---O(4), C(2)---O(4') were restrained. All 
 atoms of the imidazolium and the disordered O atom were refined as isotropic 
 with thermal parameters on adjacent atoms restrained to be similar. 
;

_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)+(0.0677P)²+7.9088P] 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         7372
_refine_ls_number_parameters     531
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.125
_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 0.01765(2) 0.22862(2) 0.522518(14) 0.02785(10) Uani 1 1 d . . .
Co2 Co 0.038240(18) 0.12752(2) 0.420466(13) 0.02165(9) Uani 1 1 d . . .
Co3 Co 0.0000 0.0000 0.5000 0.02086(12) Uani 1 2 d S . .
Co4 Co -0.03899(2) -0.05077(2) 0.376381(14) 0.03025(10) Uani 1 1 d . . .
O1 O -0.04799(11) 0.21084(14) 0.42076(8) 0.0398(6) Uani 1 1 d . . .
O2 O -0.06980(11) 0.26255(14) 0.49571(8) 0.0414(6) Uani 1 1 d . . .
O3 O -0.37847(15) 0.3807(2) 0.38335(14) 0.0942(10) Uani 1 1 d U . .
O4 O -0.3394(4) 0.4955(4) 0.3681(2) 0.0913(19) Uiso 0.50 1 d PDU A 1
O4' O -0.3356(3) 0.5079(3) 0.3940(3) 0.0806(17) Uiso 0.50 1 d PDU A 2
C1 C -0.08264(15) 0.25293(18) 0.45050(12) 0.0317(8) Uani 1 1 d . . .
C2 C -0.3311(2) 0.4240(3) 0.38821(19) 0.0807(12) Uani 1 1 d DU . .
C3 C -0.14508(15) 0.2975(2) 0.43240(11) 0.0340(8) Uani 1 1 d . . .
C4 C -0.20173(18) 0.2527(2) 0.42032(15) 0.0543(11) Uani 1 1 d . A .
H4A H -0.2013 0.1934 0.4213 0.065 Uiso 1 1 calc R . .
C5 C -0.26121(18) 0.2968(3) 0.40628(15) 0.0624(13) Uani 1 1 d . . .
H5A H -0.3001 0.2657 0.3989 0.075 Uiso 1 1 calc R A .
C6 C -0.26328(18) 0.3836(3) 0.40321(14) 0.0523(11) Uani 1 1 d . A .
C7 C -0.20532(17) 0.4320(2) 0.41393(13) 0.0449(9) Uani 1 1 d . . .
C8 C -0.2012(2) 0.5243(3) 0.41208(18) 0.0779(15) Uani 1 1 d . A .
H8A H -0.2389 0.5556 0.4023 0.093 Uiso 1 1 calc R . .
C9 C -0.1429(3) 0.5663(3) 0.4244(2) 0.0831(16) Uani 1 1 d . . .
H9A H -0.1418 0.6256 0.4228 0.100 Uiso 1 1 calc R A .
C10 C -0.0866(2) 0.5234(2) 0.43884(18) 0.0731(14) Uani 1 1 d . A .
H10A H -0.0474 0.5533 0.4471 0.088 Uiso 1 1 calc R . .
C11 C -0.08728(19) 0.4373(2) 0.44127(15) 0.0521(11) Uani 1 1 d . . .
H11A H -0.0481 0.4089 0.4510 0.063 Uiso 1 1 calc R A .
C12 C -0.14597(15) 0.38865(19) 0.42952(12) 0.0347(8) Uani 1 1 d . A .
O5 O -0.08994(10) 0.05141(12) 0.52634(8) 0.0334(5) Uani 1 1 d . . .
O6 O -0.11781(10) -0.04019(13) 0.58598(8) 0.0352(5) Uani 1 1 d . . .
O7 O -0.41519(12) 0.19777(14) 0.51087(9) 0.0480(7) Uani 1 1 d . . .
O8 O -0.39320(10) 0.27181(13) 0.57964(8) 0.0347(5) Uani 1 1 d . . .
C13 C -0.12965(14) 0.02193(18) 0.55815(11) 0.0275(7) Uani 1 1 d . . .
C14 C -0.38132(14) 0.21391(18) 0.54916(11) 0.0299(7) Uani 1 1 d . . .
C15 C -0.19756(14) 0.06665(18) 0.56121(11) 0.0288(7) Uani 1 1 d . . .
C16 C -0.19724(16) 0.1524(2) 0.55256(14) 0.0449(10) Uani 1 1 d . . .
H16A H -0.1562 0.1803 0.5473 0.054 Uiso 1 1 calc R . .
C17 C -0.25792(16) 0.19931(19) 0.55142(14) 0.0458(10) Uani 1 1 d . . .
H17A H -0.2562 0.2581 0.5469 0.055 Uiso 1 1 calc R . .
C18 C -0.31890(15) 0.16066(19) 0.55671(11) 0.0312(8) Uani 1 1 d . . .
C19 C -0.32224(15) 0.07064(19) 0.56557(12) 0.0347(8) Uani 1 1 d . . .
C20 C -0.38496(17) 0.0284(2) 0.57155(17) 0.0568(12) Uani 1 1 d . . .
H20A H -0.4251 0.0594 0.5694 0.068 Uiso 1 1 calc R . .
C21 C -0.3874(2) -0.0574(2) 0.5804(2) 0.0814(17) Uani 1 1 d . . .
H21A H -0.4289 -0.0847 0.5843 0.098 Uiso 1 1 calc R . .
C22 C -0.3271(2) -0.1037(2) 0.5836(2) 0.0861(18) Uani 1 1 d . . .
H22A H -0.3289 -0.1620 0.5901 0.103 Uiso 1 1 calc R . .
C23 C -0.26573(17) -0.0657(2) 0.57762(17) 0.0592(12) Uani 1 1 d . . .
H23A H -0.2266 -0.0986 0.5793 0.071 Uiso 1 1 calc R . .
C24 C -0.26014(15) 0.02370(19) 0.56876(12) 0.0342(8) Uani 1 1 d . . .
O9 O 0.02166(12) -0.15143(15) 0.37621(9) 0.0486(7) Uani 1 1 d . . .
O10 O -0.00788(14) -0.27327(14) 0.41106(8) 0.0498(7) Uani 1 1 d . . .
O11 O -0.02725(11) -0.36739(13) 0.15533(7) 0.0353(5) Uani 1 1 d . . .
O12 O 0.02203(13) -0.48617(14) 0.18491(8) 0.0455(6) Uani 1 1 d . . .
C25 C 0.01018(16) -0.22978(19) 0.37446(12) 0.0341(8) Uani 1 1 d . . .
C26 C 0.00185(15) -0.4094(2) 0.18802(11) 0.0304(7) Uani 1 1 d . . .
C27 C 0.01681(16) -0.27701(19) 0.32654(11) 0.0328(8) Uani 1 1 d . . .
C28 C -0.01947(19) -0.3502(2) 0.32183(11) 0.0421(9) Uani 1 1 d . . .
H28A H -0.0433 -0.3709 0.3489 0.050 Uiso 1 1 calc R . .
C29 C -0.02209(19) -0.3955(2) 0.27713(11) 0.0424(9) Uani 1 1 d . . .
H29A H -0.0468 -0.4459 0.2751 0.051 Uiso 1 1 calc R . .
C30 C 0.01147(16) -0.3658(2) 0.23668(11) 0.0336(8) Uani 1 1 d . . .
C31 C 0.05315(16) -0.2915(2) 0.24021(12) 0.0379(9) Uani 1 1 d . . .
C32 C 0.09203(19) -0.2623(3) 0.19991(13) 0.0564(11) Uani 1 1 d . . .
H32A H 0.0898 -0.2912 0.1700 0.068 Uiso 1 1 calc R . .
C33 C 0.1329(2) -0.1925(3) 0.20413(15) 0.0738(13) Uani 1 1 d . . .
H33A H 0.1580 -0.1738 0.1772 0.089 Uiso 1 1 calc R . .
C34 C 0.1368(2) -0.1491(3) 0.24892(16) 0.0745(13) Uani 1 1 d . . .
H34A H 0.1652 -0.1019 0.2516 0.089 Uiso 1 1 calc R . .
C35 C 0.10012(19) -0.1745(3) 0.28864(14) 0.0567(11) Uani 1 1 d . . .
H35A H 0.1037 -0.1443 0.3180 0.068 Uiso 1 1 calc R . .
C36 C 0.05666(16) -0.2460(2) 0.28622(11) 0.0368(8) Uani 1 1 d . . .
O13 O 0.04774(9) 0.11848(11) 0.49910(7) 0.0242(5) Uani 1 1 d . . .
H13A H 0.0957 0.1110 0.5076 0.029 Uiso 1 1 calc R . .
O14 O -0.03276(9) 0.03204(12) 0.43015(7) 0.0242(5) Uani 1 1 d . . .
H14A H -0.0772 0.0594 0.4335 0.029 Uiso 1 1 calc R . .
N1 N -0.1004(2) -0.1695(3) 0.21042(17) 0.0969(12) Uiso 1 1 d U B .
N2 N -0.1795(3) -0.2630(3) 0.2241(2) 0.1300(14) Uiso 1 1 d DU . .
C37 C -0.1356(3) -0.2317(4) 0.1927(2) 0.0913(14) Uiso 1 1 d U B .
H37A H -0.1303 -0.2523 0.1608 0.110 Uiso 1 1 calc R . .
C38 C -0.1683(4) -0.2113(5) 0.2663(3) 0.1306(18) Uiso 1 1 d U B .
H38A H -0.1916 -0.2169 0.2960 0.157 Uiso 1 1 calc R . .
C39 C -0.1234(3) -0.1579(5) 0.2583(2) 0.1167(17) Uiso 1 1 d U . .
H39A H -0.1079 -0.1170 0.2805 0.140 Uiso 1 1 calc R B .
C40 C -0.0488(4) -0.1238(5) 0.1875(3) 0.150(3) Uiso 1 1 d U . .
H40A H -0.0425 -0.1449 0.1546 0.225 Uiso 1 1 calc R B .
H40B H -0.0074 -0.1306 0.2058 0.225 Uiso 1 1 calc R . .
H40C H -0.0608 -0.0645 0.1863 0.225 Uiso 1 1 calc R . .
C41 C -0.2210(6) -0.3367(6) 0.2101(3) 0.1608(19) Uiso 0.50 1 d PDU B 1
H41A H -0.1988 -0.3721 0.1856 0.193 Uiso 0.50 1 calc PR B 1
H41B H -0.2654 -0.3198 0.1982 0.193 Uiso 0.50 1 calc PR B 1
C42 C -0.2247(5) -0.3799(7) 0.2596(4) 0.166(2) Uiso 0.50 1 d PDU B 1
H42A H -0.2369 -0.3403 0.2857 0.199 Uiso 0.50 1 calc PR B 1
H42B H -0.1826 -0.4085 0.2680 0.199 Uiso 0.50 1 calc PR B 1
C43 C -0.2811(6) -0.4425(9) 0.2485(6) 0.184(4) Uiso 0.50 1 d PDU B 1
H43A H -0.2880 -0.4790 0.2765 0.276 Uiso 0.50 1 calc PR B 1
H43B H -0.2690 -0.4764 0.2204 0.276 Uiso 0.50 1 calc PR B 1
H43C H -0.3222 -0.4117 0.2417 0.276 Uiso 0.50 1 calc PR B 1
C41' C -0.2401(5) -0.3178(5) 0.2191(6) 0.158(2) Uiso 0.50 1 d PDU B 2
H41C H -0.2653 -0.3011 0.1899 0.190 Uiso 0.50 1 calc PR B 2
H41D H -0.2692 -0.3101 0.2475 0.190 Uiso 0.50 1 calc PR B 2
C42' C -0.2199(5) -0.4103(5) 0.2150(6) 0.166(2) Uiso 0.50 1 d PDU B 2
H42C H -0.1979 -0.4289 0.2452 0.199 Uiso 0.50 1 calc PR B 2
H42D H -0.1885 -0.4181 0.1879 0.199 Uiso 0.50 1 calc PR B 2
C43' C -0.2838(6) -0.4621(10) 0.2062(7) 0.185(5) Uiso 0.50 1 d PDU B 2
H43D H -0.2723 -0.5215 0.2037 0.277 Uiso 0.50 1 calc PR B 2
H43E H -0.3049 -0.4437 0.1761 0.277 Uiso 0.50 1 calc PR B 2
H43F H -0.3146 -0.4539 0.2332 0.277 Uiso 0.50 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O13 1.9317(18) . ?
Co1 O10 1.942(2) 5_556 ?
Co1 O2 1.945(2) . ?
Co1 O7 1.976(2) 4_556 ?
Co2 O14 2.0654(18) . ?
Co2 O11 2.069(2) 3 ?
Co2 O8 2.077(2) 4_556 ?
Co2 O6 2.089(2) 5_556 ?
Co2 O1 2.143(2) . ?
Co2 O13 2.1453(19) . ?
Co3 O14 2.0633(18) . ?
Co3 O14 2.0633(18) 5_556 ?
Co3 O5 2.0747(19) 5_556 ?
Co3 O5 2.0747(19) . ?
Co3 O13 2.0811(18) . ?
Co3 O13 2.0811(18) 5_556 ?
Co4 O14 1.9555(19) . ?
Co4 O3 1.959(3) 8 ?
Co4 O12 1.975(2) 3 ?
Co4 O9 1.979(2) . ?
O1 C1 1.246(4) . ?
O2 C1 1.261(4) . ?
O3 C2 1.163(6) . ?
O3 Co4 1.959(3) 8_565 ?
O4 C2 1.255(7) . ?
O4' C2 1.325(7) . ?
C1 C3 1.498(4) . ?
C2 C6 1.534(6) . ?
C3 C4 1.359(5) . ?
C3 C12 1.429(4) . ?
C4 C5 1.413(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.363(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.402(5) . ?
C7 C12 1.417(4) . ?
C7 C8 1.450(6) . ?
C8 C9 1.365(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.357(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.350(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.422(5) . ?
C11 H11A 0.9300 . ?
O5 C13 1.253(3) . ?
O6 C13 1.253(3) . ?
O6 Co2 2.089(2) 5_556 ?
O7 C14 1.260(4) . ?
O7 Co1 1.976(2) 4_456 ?
O8 C14 1.249(3) . ?
O8 Co2 2.077(2) 4_456 ?
C13 C15 1.514(4) . ?
C14 C18 1.501(4) . ?
C15 C16 1.364(4) . ?
C15 C24 1.420(4) . ?
C16 C17 1.404(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.354(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.432(4) . ?
C19 C20 1.412(5) . ?
C19 C24 1.431(4) . ?
C20 C21 1.366(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.396(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.358(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.425(4) . ?
C23 H23A 0.9300 . ?
O9 C25 1.249(4) . ?
O10 C25 1.255(4) . ?
O10 Co1 1.942(2) 5_556 ?
O11 C26 1.244(4) . ?
O11 Co2 2.069(2) 3_545 ?
O12 C26 1.270(4) . ?
O12 Co4 1.975(2) 3_545 ?
C25 C27 1.501(4) . ?
C26 C30 1.498(4) . ?
C27 C28 1.357(5) . ?
C27 C36 1.432(4) . ?
C28 C29 1.406(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.363(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.428(4) . ?
C31 C32 1.411(5) . ?
C31 C36 1.439(4) . ?
C32 C33 1.363(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.394(6) . ?
C33 H33A 0.9300 . ?
C34 C35 1.358(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.411(5) . ?
C35 H35A 0.9300 . ?
O13 H13A 0.9800 . ?
O14 H14A 0.9800 . ?
N1 C37 1.289(7) . ?
N1 C39 1.387(8) . ?
N1 C40 1.390(8) . ?
N2 C37 1.308(7) . ?
N2 C38 1.419(8) . ?
N2 C41 1.466(8) . ?
N2 C41' 1.477(8) . ?
C37 H37A 0.9300 . ?
C38 C39 1.238(9) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.505(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.513(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C41' C42' 1.507(8) . ?
C41' H41C 0.9700 . ?
C41' H41D 0.9700 . ?
C42' C43' 1.517(9) . ?
C42' H42C 0.9700 . ?
C42' H42D 0.9700 . ?
C43' H43D 0.9600 . ?
C43' H43E 0.9600 . ?
C43' H43F 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
O13 Co1 O10 131.08(9) . 5_556 ?
O13 Co1 O2 113.16(9) . . ?
O10 Co1 O2 99.22(10) 5_556 . ?
O13 Co1 O7 99.48(9) . 4_556 ?
O10 Co1 O7 106.34(10) 5_556 4_556 ?
O2 Co1 O7 105.27(10) . 4_556 ?
O14 Co2 O11 94.77(8) . 3 ?
O14 Co2 O8 172.36(8) . 4_556 ?
O11 Co2 O8 92.15(8) 3 4_556 ?
O14 Co2 O6 92.62(8) . 5_556 ?
O11 Co2 O6 91.19(8) 3 5_556 ?
O8 Co2 O6 90.47(8) 4_556 5_556 ?
O14 Co2 O1 84.42(8) . . ?
O11 Co2 O1 84.09(8) 3 . ?
O8 Co2 O1 93.10(8) 4_556 . ?
O6 Co2 O1 174.19(8) 5_556 . ?
O14 Co2 O13 83.40(7) . . ?
O11 Co2 O13 178.13(8) 3 . ?
O8 Co2 O13 89.70(8) 4_556 . ?
O6 Co2 O13 88.53(7) 5_556 . ?
O1 Co2 O13 96.07(8) . . ?
O14 Co3 O14 180.00(4) . 5_556 ?
O14 Co3 O5 92.64(8) . 5_556 ?
O14 Co3 O5 87.36(8) 5_556 5_556 ?
O14 Co3 O5 87.36(8) . . ?
O14 Co3 O5 92.64(8) 5_556 . ?
O5 Co3 O5 180.0 5_556 . ?
O14 Co3 O13 85.06(7) . . ?
O14 Co3 O13 94.94(7) 5_556 . ?
O5 Co3 O13 87.45(7) 5_556 . ?
O5 Co3 O13 92.55(7) . . ?
O14 Co3 O13 94.94(7) . 5_556 ?
O14 Co3 O13 85.06(7) 5_556 5_556 ?
O5 Co3 O13 92.55(7) 5_556 5_556 ?
O5 Co3 O13 87.45(7) . 5_556 ?
O13 Co3 O13 180.00(9) . 5_556 ?
O14 Co4 O3 110.11(12) . 8 ?
O14 Co4 O12 106.09(9) . 3 ?
O3 Co4 O12 120.18(13) 8 3 ?
O14 Co4 O9 119.49(9) . . ?
O3 Co4 O9 93.77(12) 8 . ?
O12 Co4 O9 107.70(10) 3 . ?
C1 O1 Co2 139.4(2) . . ?
C1 O2 Co1 120.6(2) . . ?
C2 O3 Co4 111.0(3) . 8_565 ?
O1 C1 O2 125.6(3) . . ?
O1 C1 C3 119.0(3) . . ?
O2 C1 C3 115.3(3) . . ?
O3 C2 O4 111.5(5) . . ?
O3 C2 O4' 122.6(5) . . ?
O4 C2 O4' 32.7(4) . . ?
O3 C2 C6 119.3(5) . . ?
O4 C2 C6 126.6(5) . . ?
O4' C2 C6 115.8(5) . . ?
C4 C3 C12 119.5(3) . . ?
C4 C3 C1 120.9(3) . . ?
C12 C3 C1 119.6(3) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 C2 117.0(4) . . ?
C7 C6 C2 122.8(4) . . ?
C6 C7 C12 118.4(3) . . ?
C6 C7 C8 125.3(3) . . ?
C12 C7 C8 116.2(3) . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 122.2(4) . . ?
C10 C11 H11A 118.9 . . ?
C12 C11 H11A 118.9 . . ?
C7 C12 C11 118.8(3) . . ?
C7 C12 C3 120.3(3) . . ?
C11 C12 C3 120.9(3) . . ?
C13 O5 Co3 128.91(18) . . ?
C13 O6 Co2 126.72(18) . 5_556 ?
C14 O7 Co1 128.0(2) . 4_456 ?
C14 O8 Co2 132.25(19) . 4_456 ?
O5 C13 O6 125.7(3) . . ?
O5 C13 C15 114.8(2) . . ?
O6 C13 C15 119.4(2) . . ?
O8 C14 O7 126.3(3) . . ?
O8 C14 C18 117.9(3) . . ?
O7 C14 C18 115.8(3) . . ?
C16 C15 C24 119.7(3) . . ?
C16 C15 C13 116.3(3) . . ?
C24 C15 C13 123.9(3) . . ?
C15 C16 C17 121.0(3) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 C14 117.7(3) . . ?
C19 C18 C14 122.2(3) . . ?
C20 C19 C24 120.1(3) . . ?
C20 C19 C18 121.4(3) . . ?
C24 C19 C18 118.5(3) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C23 C22 C21 121.6(4) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C22 C23 C24 121.3(3) . . ?
C22 C23 H23A 119.3 . . ?
C24 C23 H23A 119.3 . . ?
C15 C24 C23 123.8(3) . . ?
C15 C24 C19 119.4(3) . . ?
C23 C24 C19 116.7(3) . . ?
C25 O9 Co4 132.3(2) . . ?
C25 O10 Co1 124.5(2) . 5_556 ?
C26 O11 Co2 137.4(2) . 3_545 ?
C26 O12 Co4 126.5(2) . 3_545 ?
O9 C25 O10 123.7(3) . . ?
O9 C25 C27 120.1(3) . . ?
O10 C25 C27 116.2(3) . . ?
O11 C26 O12 126.7(3) . . ?
O11 C26 C30 116.5(3) . . ?
O12 C26 C30 116.8(3) . . ?
C28 C27 C36 120.3(3) . . ?
C28 C27 C25 116.9(3) . . ?
C36 C27 C25 122.8(3) . . ?
C27 C28 C29 121.8(3) . . ?
C27 C28 H28A 119.1 . . ?
C29 C28 H28A 119.1 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 C26 119.5(3) . . ?
C31 C30 C26 120.2(3) . . ?
C32 C31 C30 121.6(3) . . ?
C32 C31 C36 119.0(3) . . ?
C30 C31 C36 119.3(3) . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C32 C33 C34 119.8(4) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C35 C34 C33 121.2(4) . . ?
C35 C34 H34A 119.4 . . ?
C33 C34 H34A 119.4 . . ?
C34 C35 C36 121.3(4) . . ?
C34 C35 H35A 119.3 . . ?
C36 C35 H35A 119.3 . . ?
C35 C36 C27 124.6(3) . . ?
C35 C36 C31 117.6(3) . . ?
C27 C36 C31 117.9(3) . . ?
Co1 O13 Co3 130.82(10) . . ?
Co1 O13 Co2 103.95(8) . . ?
Co3 O13 Co2 91.78(7) . . ?
Co1 O13 H13A 109.0 . . ?
Co3 O13 H13A 109.0 . . ?
Co2 O13 H13A 109.0 . . ?
Co4 O14 Co3 122.88(9) . . ?
Co4 O14 Co2 115.35(9) . . ?
Co3 O14 Co2 94.63(7) . . ?
Co4 O14 H14A 107.6 . . ?
Co3 O14 H14A 107.6 . . ?
Co2 O14 H14A 107.6 . . ?
C37 N1 C39 105.7(5) . . ?
C37 N1 C40 128.1(6) . . ?
C39 N1 C40 126.2(6) . . ?
C37 N2 C38 102.0(5) . . ?
C37 N2 C41 119.7(6) . . ?
C38 N2 C41 138.1(6) . . ?
C37 N2 C41' 133.9(8) . . ?
C38 N2 C41' 122.0(8) . . ?
C41 N2 C41' 21.0(7) . . ?
N1 C37 N2 113.4(5) . . ?
N1 C37 H37A 123.3 . . ?
N2 C37 H37A 123.3 . . ?
C39 C38 N2 110.8(7) . . ?
C39 C38 H38A 124.6 . . ?
N2 C38 H38A 124.6 . . ?
C38 C39 N1 108.1(6) . . ?
C38 C39 H39A 126.0 . . ?
N1 C39 H39A 126.0 . . ?
N1 C40 H40A 109.5 . . ?
N1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C41 C42 98.6(7) . . ?
N2 C41 H41A 112.1 . . ?
C42 C41 H41A 112.1 . . ?
N2 C41 H41B 112.1 . . ?
C42 C41 H41B 112.1 . . ?
H41A C41 H41B 109.7 . . ?
C41 C42 C43 98.6(9) . . ?
C41 C42 H42A 112.0 . . ?
C43 C42 H42A 112.0 . . ?
C41 C42 H42B 112.0 . . ?
C43 C42 H42B 112.0 . . ?
H42A C42 H42B 109.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C41' C42' 110.7(7) . . ?
N2 C41' H41C 109.5 . . ?
C42' C41' H41C 109.5 . . ?
N2 C41' H41D 109.5 . . ?
C42' C41' H41D 109.5 . . ?
H41C C41' H41D 108.1 . . ?
C41' C42' C43' 107.9(9) . . ?
C41' C42' H42C 110.1 . . ?
C43' C42' H42C 110.1 . . ?
C41' C42' H42D 110.1 . . ?
C43' C42' H42D 110.1 . . ?
H42C C42' H42D 108.4 . . ?
C42' C43' H43D 109.5 . . ?
C42' C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C42' C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1034910'
_audit_update_record             
;
2015-06-24 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H68 Co6 N4 O26'
_chemical_formula_weight         1951.04

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                   20.270(4)
_cell_length_b                   16.336(3)
_cell_length_c                   24.664(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.671(4)
_cell_angle_gamma                90.00
_cell_volume                     7998(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    378
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      14.18

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3976
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20198
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7031
_reflns_number_gt                5379
_reflns_threshold_expression     >2sigma(I)

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

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

 The imidazolium is disordered over two orientations in the refined ratio 
 0.5 : 0.5 and the atoms have been refined as isotropic. To assist the refinement, 
 The bonds of N(2')---C(41'), C(41')---C(42'), C(42')--- C(43'), C(43')--- C(44') 
 were restrained. Disorder also exists in the main molecule. All the carbon atoms 
 of three 1,4-ndc2- ligands were rotationally disordered over two orientations in 
 the refined ratio 0.5:0.5 except C(1)-C(3), C(6), C(13)-C(15), C(18), C(25)-C(27) 
 and C(30). The anisotropic temperature factors of C(12), C(16), C(19), C(20), C(22), 
 C(24), C(4'), C(5'), C(7')-C(10'),  C(12'), C(17'), C(19') and C(24') were restrained 
 to be nearly isotropic. The atoms of C(8)-C(20), C(31)-(36), C(8')-C(10'), C(16') and 
 C(17') were refined with similar displacement parameters.
;

_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)+(0.0641P)²+22.3418P] 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         7031
_refine_ls_number_parameters     685
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.040
_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 0.13335(3) 0.75376(3) 0.10000(2) 0.02137(16) Uani 1 1 d . . .
Co2 Co 0.30033(3) 0.76655(3) 0.10662(2) 0.02128(16) Uani 1 1 d . . .
Co3 Co 0.18867(3) 0.86937(3) 0.01175(2) 0.02181(16) Uani 1 1 d . . .
O1 O 0.20787(13) 0.76615(16) 0.05416(11) 0.0199(6) Uani 1 1 d . . .
H1A H 0.2057 0.7262 0.0318 0.024 Uiso 1 1 d R . .
O2 O 0.33507(17) 0.3410(2) 0.34093(13) 0.0384(8) Uani 1 1 d . . .
O3 O 0.22557(19) 0.3517(2) 0.34107(19) 0.0653(13) Uani 1 1 d . . .
O4 O 0.28790(17) 0.6732(2) 0.15780(15) 0.0452(9) Uani 1 1 d . . .
O5 O 0.17698(17) 0.6583(2) 0.14792(15) 0.0448(9) Uani 1 1 d . . .
C1 C 0.2778(3) 0.3696(3) 0.3240(2) 0.0366(12) Uani 1 1 d . A .
C2 C 0.2361(3) 0.6374(3) 0.16579(19) 0.0321(11) Uani 1 1 d . . .
C3 C 0.2693(3) 0.4334(3) 0.2796(2) 0.0350(12) Uani 1 1 d . . .
C6 C 0.2486(2) 0.5629(3) 0.2027(2) 0.0331(11) Uani 1 1 d . . .
C4 C 0.3006(17) 0.501(2) 0.2912(13) 0.055(10) Uani 0.50 1 d P A 1
H4A H 0.3289 0.5051 0.3259 0.066 Uiso 0.50 1 calc PR A 1
C5 C 0.2968(16) 0.5732(19) 0.2560(9) 0.029(5) Uani 0.50 1 d P A 1
H5A H 0.3218 0.6205 0.2658 0.034 Uiso 0.50 1 calc PR A 1
C7 C 0.2186(9) 0.4853(15) 0.1862(9) 0.029(4) Uani 0.50 1 d P A 1
C8 C 0.1770(6) 0.4738(8) 0.1339(5) 0.037(3) Uani 0.50 1 d PU A 1
H8A H 0.1706 0.5162 0.1082 0.044 Uiso 0.50 1 calc PR A 1
C9 C 0.1463(7) 0.4006(7) 0.1210(5) 0.051(3) Uani 0.50 1 d PU A 1
H9A H 0.1179 0.3936 0.0867 0.061 Uiso 0.50 1 calc PR A 1
C10 C 0.1564(7) 0.3358(8) 0.1584(6) 0.053(3) Uani 0.50 1 d PU A 1
H10A H 0.1370 0.2852 0.1476 0.063 Uiso 0.50 1 calc PR A 1
C11 C 0.1937(13) 0.3449(16) 0.2097(9) 0.039(4) Uani 0.50 1 d P A 1
H11A H 0.1980 0.3023 0.2352 0.047 Uiso 0.50 1 calc PR A 1
C12 C 0.2258(10) 0.4198(15) 0.2238(7) 0.027(4) Uani 0.50 1 d PU A 1
C4' C 0.3119(16) 0.5035(16) 0.2850(12) 0.028(5) Uani 0.50 1 d PU A 2
H4'A H 0.3469 0.5106 0.3155 0.033 Uiso 0.50 1 calc PR A 2
C5' C 0.2985(16) 0.5622(19) 0.2418(9) 0.029(5) Uani 0.50 1 d PU A 2
H5'A H 0.3299 0.6039 0.2425 0.035 Uiso 0.50 1 calc PR A 2
C7' C 0.2022(10) 0.4946(15) 0.1954(9) 0.037(5) Uani 0.50 1 d PU A 2
C8' C 0.1486(8) 0.4836(10) 0.1493(7) 0.073(4) Uani 0.50 1 d PU A 2
H8'A H 0.1399 0.5242 0.1223 0.087 Uiso 0.50 1 calc PR A 2
C9' C 0.1083(10) 0.4134(10) 0.1434(7) 0.093(4) Uani 0.50 1 d PU A 2
H9'A H 0.0697 0.4110 0.1156 0.111 Uiso 0.50 1 calc PR A 2
C10' C 0.1259(9) 0.3473(11) 0.1788(8) 0.083(4) Uani 0.50 1 d PU A 2
H10B H 0.1038 0.2974 0.1710 0.100 Uiso 0.50 1 calc PR A 2
C11' C 0.1763(15) 0.3557(17) 0.2256(12) 0.075(8) Uani 0.50 1 d P A 2
H11B H 0.1848 0.3126 0.2507 0.090 Uiso 0.50 1 calc PR A 2
C12' C 0.2152(12) 0.4285(16) 0.2363(9) 0.042(6) Uani 0.50 1 d PU A 2
O6 O 0.57991(17) 0.3561(2) 0.05162(15) 0.0449(9) Uani 1 1 d . . .
O7 O 0.64462(17) 0.4600(2) 0.04230(15) 0.0420(9) Uani 1 1 d . . .
O8 O 0.34713(14) 0.67929(17) 0.06192(12) 0.0249(7) Uani 1 1 d . . .
O9 O 0.41413(17) 0.7296(2) 0.13456(14) 0.0380(8) Uani 1 1 d . . .
C13 C 0.5919(2) 0.4309(3) 0.05456(19) 0.0315(11) Uani 1 1 d . B .
C14 C 0.4041(2) 0.6793(3) 0.09694(18) 0.0247(10) Uani 1 1 d . . .
C15 C 0.5429(2) 0.4915(3) 0.07102(18) 0.0297(10) Uani 1 1 d . . .
C18 C 0.4538(2) 0.6140(3) 0.09054(18) 0.0260(10) Uani 1 1 d . . .
C16 C 0.5538(14) 0.5732(18) 0.0597(8) 0.033(5) Uani 0.50 1 d PU B 1
H16A H 0.5915 0.5868 0.0454 0.040 Uiso 0.50 1 calc PR B 1
C17 C 0.5105(13) 0.6352(16) 0.0690(7) 0.031(4) Uani 0.50 1 d P B 1
H17A H 0.5188 0.6894 0.0611 0.037 Uiso 0.50 1 calc PR B 1
C19 C 0.4417(15) 0.535(2) 0.1010(13) 0.030(4) Uani 0.50 1 d PU B 1
C20 C 0.3841(8) 0.5131(10) 0.1258(6) 0.032(3) Uani 0.50 1 d PU B 1
H20A H 0.3561 0.5545 0.1340 0.038 Uiso 0.50 1 calc PR B 1
C21 C 0.3705(10) 0.4345(12) 0.1372(7) 0.064(6) Uani 0.50 1 d P B 1
H21A H 0.3310 0.4213 0.1490 0.076 Uiso 0.50 1 calc PR B 1
C22 C 0.4163(9) 0.3737(10) 0.1309(7) 0.070(5) Uani 0.50 1 d PU B 1
H22A H 0.4092 0.3211 0.1430 0.084 Uiso 0.50 1 calc PR B 1
C23 C 0.4725(15) 0.3875(19) 0.1076(10) 0.060(7) Uani 0.50 1 d P B 1
H23A H 0.4996 0.3449 0.0998 0.072 Uiso 0.50 1 calc PR B 1
C24 C 0.4856(11) 0.4694(15) 0.0965(6) 0.026(4) Uani 0.50 1 d PU B 1
C16' C 0.5611(14) 0.5733(17) 0.0734(8) 0.026(3) Uani 0.50 1 d PU B 2
H16B H 0.6034 0.5885 0.0678 0.031 Uiso 0.50 1 calc PR B 2
C17' C 0.5159(13) 0.6337(17) 0.0843(7) 0.024(3) Uani 0.50 1 d PU B 2
H17B H 0.5294 0.6882 0.0872 0.028 Uiso 0.50 1 calc PR B 2
C19' C 0.4327(15) 0.5271(18) 0.0936(12) 0.027(5) Uani 0.50 1 d PU B 2
C20' C 0.3709(9) 0.5059(11) 0.1049(5) 0.037(4) Uani 0.50 1 d P B 2
H20B H 0.3417 0.5466 0.1118 0.045 Uiso 0.50 1 calc PR B 2
C21' C 0.3526(10) 0.4272(12) 0.1060(7) 0.060(5) Uani 0.50 1 d P B 2
H21B H 0.3116 0.4134 0.1148 0.071 Uiso 0.50 1 calc PR B 2
C22' C 0.3964(7) 0.3654(7) 0.0938(8) 0.064(4) Uani 0.50 1 d P B 2
H22B H 0.3840 0.3106 0.0935 0.077 Uiso 0.50 1 calc PR B 2
C23' C 0.4557(14) 0.3876(17) 0.0828(10) 0.056(7) Uani 0.50 1 d P B 2
H23B H 0.4846 0.3456 0.0771 0.068 Uiso 0.50 1 calc PR B 2
C24' C 0.4789(11) 0.4687(14) 0.0789(6) 0.022(4) Uani 0.50 1 d PU B 2
O10 O 0.07910(19) 0.6684(2) 0.04261(15) 0.0514(10) Uani 1 1 d . . .
O11 O 0.03827(17) 0.7085(2) 0.11292(16) 0.0462(9) Uani 1 1 d . . .
O12 O -0.15912(17) 0.3613(2) 0.07122(19) 0.0591(12) Uani 1 1 d . . .
O13 O -0.22659(17) 0.4175(2) 0.00003(14) 0.0438(9) Uani 1 1 d . . .
C25 C 0.0350(2) 0.6646(3) 0.0706(2) 0.0376(12) Uani 1 1 d . C .
C26 C -0.1732(2) 0.4163(3) 0.03651(19) 0.0276(10) Uani 1 1 d . . .
C27 C -0.0212(2) 0.6034(3) 0.0565(2) 0.0392(12) Uani 1 1 d U . .
C30 C -0.1227(2) 0.4842(3) 0.03881(18) 0.0272(10) Uani 1 1 d . . .
C28 C -0.0098(6) 0.5266(7) 0.0855(5) 0.046(3) Uiso 0.50 1 d P C 1
H28A H 0.0305 0.5163 0.1101 0.055 Uiso 0.50 1 calc PR C 1
C29 C -0.0610(5) 0.4681(7) 0.0757(5) 0.043(3) Uiso 0.50 1 d P C 1
H29A H -0.0545 0.4178 0.0937 0.051 Uiso 0.50 1 calc PR C 1
C31 C -0.1335(5) 0.5608(6) 0.0126(5) 0.025(2) Uiso 0.50 1 d PU C 1
C32 C -0.1934(6) 0.5826(8) -0.0227(5) 0.053(3) Uiso 0.50 1 d PU C 1
H32A H -0.2293 0.5460 -0.0286 0.064 Uiso 0.50 1 calc PR C 1
C33 C -0.2003(9) 0.6551(10) -0.0481(7) 0.090(4) Uiso 0.50 1 d PU C 1
H33A H -0.2394 0.6667 -0.0739 0.108 Uiso 0.50 1 calc PR C 1
C35 C -0.0903(6) 0.6975(7) -0.0010(5) 0.046(3) Uiso 0.50 1 d PU C 1
H35A H -0.0563 0.7366 0.0071 0.055 Uiso 0.50 1 calc PR C 1
C34 C -0.1473(9) 0.7157(11) -0.0358(7) 0.093(5) Uiso 0.50 1 d PU C 1
H34A H -0.1532 0.7671 -0.0523 0.111 Uiso 0.50 1 calc PR C 1
C36 C -0.0807(5) 0.6201(6) 0.0236(4) 0.021(2) Uiso 0.50 1 d PU C 1
C28' C -0.0070(5) 0.5229(6) 0.0530(4) 0.037(2) Uiso 0.50 1 d P C 2
H28B H 0.0372 0.5069 0.0537 0.044 Uiso 0.50 1 calc PR C 2
C29' C -0.0577(5) 0.4626(6) 0.0482(4) 0.032(2) Uiso 0.50 1 d P C 2
H29B H -0.0459 0.4076 0.0516 0.038 Uiso 0.50 1 calc PR C 2
C31' C -0.1413(5) 0.5683(7) 0.0303(5) 0.031(3) Uiso 0.50 1 d P C 2
C32' C -0.2074(7) 0.5952(8) 0.0089(5) 0.058(3) Uiso 0.50 1 d P C 2
H32B H -0.2429 0.5581 0.0045 0.070 Uiso 0.50 1 calc PR C 2
C33' C -0.2199(9) 0.6761(10) -0.0058(7) 0.087(5) Uiso 0.50 1 d P C 2
H33B H -0.2636 0.6921 -0.0218 0.105 Uiso 0.50 1 calc PR C 2
C34' C -0.1691(9) 0.7338(11) 0.0029(7) 0.092(5) Uiso 0.50 1 d P C 2
H34B H -0.1784 0.7878 -0.0079 0.110 Uiso 0.50 1 calc PR C 2
C35' C -0.1070(7) 0.7117(8) 0.0265(6) 0.060(3) Uiso 0.50 1 d P C 2
H35B H -0.0736 0.7514 0.0351 0.072 Uiso 0.50 1 calc PR C 2
C36' C -0.0906(6) 0.6281(7) 0.0389(5) 0.039(3) Uiso 0.50 1 d P C 2
N1 N -0.0233(5) 0.3334(7) 0.2531(5) 0.073(3) Uiso 0.50 1 d P . 1
N2 N -0.0437(7) 0.4546(9) 0.2264(6) 0.082(4) Uiso 0.50 1 d P . 1
C37 C -0.0320(9) 0.2481(10) 0.2595(8) 0.101(6) Uiso 0.50 1 d P . 1
H37A H -0.0677 0.2283 0.2309 0.152 Uiso 0.50 1 d PR . 1
H37B H 0.0094 0.2214 0.2568 0.152 Uiso 0.50 1 d PR . 1
H37C H -0.0425 0.2367 0.2950 0.152 Uiso 0.50 1 d PR . 1
C38 C 0.0041(13) 0.4563(13) 0.2745(8) 0.112(7) Uiso 0.50 1 d P . 1
H38A H 0.0266 0.5034 0.2928 0.134 Uiso 0.50 1 d PR . 1
C39 C 0.0205(12) 0.3827(13) 0.2890(9) 0.113(7) Uiso 0.50 1 d P . 1
H39A H 0.0566 0.3630 0.3174 0.136 Uiso 0.50 1 d PR . 1
C40 C -0.0600(9) 0.3818(10) 0.2182(7) 0.080(4) Uiso 0.50 1 d P . 1
H40A H -0.0955 0.3636 0.1889 0.096 Uiso 0.50 1 d PR . 1
C41 C -0.0730(10) 0.5234(12) 0.1890(8) 0.117(6) Uiso 0.50 1 d P . 1
H41A H -0.1001 0.5021 0.1555 0.141 Uiso 0.50 1 d PR . 1
H41B H -0.0357 0.5520 0.1792 0.141 Uiso 0.50 1 d PR . 1
C42 C -0.1147(10) 0.5811(12) 0.2146(8) 0.115(6) Uiso 0.50 1 d P D 1
H42A H -0.0863 0.6087 0.2456 0.138 Uiso 0.50 1 calc PR D 1
H42B H -0.1488 0.5506 0.2286 0.138 Uiso 0.50 1 calc PR D 1
C43 C -0.1493(14) 0.6456(15) 0.1720(11) 0.147(9) Uiso 0.50 1 d P D 1
H43A H -0.1190 0.6639 0.1487 0.176 Uiso 0.50 1 calc PR D 1
H43B H -0.1896 0.6232 0.1487 0.176 Uiso 0.50 1 calc PR D 1
C44 C -0.1671(16) 0.7158(18) 0.2070(13) 0.170(12) Uiso 0.50 1 d P D 1
H44A H -0.1783 0.7634 0.1842 0.255 Uiso 0.50 1 calc PR D 1
H44B H -0.1292 0.7277 0.2362 0.255 Uiso 0.50 1 calc PR D 1
H44C H -0.2049 0.7005 0.2227 0.255 Uiso 0.50 1 calc PR D 1
N1' N -0.0173(9) 0.9171(9) 0.2439(10) 0.118(6) Uiso 0.50 1 d P . 2
N2' N -0.0442(8) 0.7881(9) 0.2453(7) 0.101(4) Uiso 0.50 1 d PD . 2
C37' C -0.0176(12) 1.0013(11) 0.2507(13) 0.132(8) Uiso 0.50 1 d P . 2
H37D H -0.0530 1.0163 0.2695 0.198 Uiso 0.50 1 d PR . 2
H37E H 0.0250 1.0185 0.2723 0.198 Uiso 0.50 1 d PR . 2
H37F H -0.0250 1.0273 0.2151 0.198 Uiso 0.50 1 d PR . 2
C38' C -0.0585(10) 0.8623(11) 0.2587(8) 0.091(5) Uiso 0.50 1 d P . 2
H38B H -0.0945 0.8757 0.2772 0.109 Uiso 0.50 1 d PR . 2
C39' C 0.0099(12) 0.7936(14) 0.2184(9) 0.118(7) Uiso 0.50 1 d P . 2
H39B H 0.0311 0.7499 0.2023 0.141 Uiso 0.50 1 d PR . 2
C40' C 0.0250(11) 0.8663(13) 0.2188(9) 0.104(6) Uiso 0.50 1 d P . 2
H40B H 0.0619 0.8868 0.2038 0.124 Uiso 0.50 1 d PR . 2
C41' C -0.0764(12) 0.7085(11) 0.2536(9) 0.148(8) Uiso 0.50 1 d PD . 2
H41C H -0.1071 0.7184 0.2779 0.178 Uiso 0.50 1 d PR . 2
H41D H -0.0417 0.6731 0.2730 0.178 Uiso 0.50 1 d PR . 2
C42' C -0.1135(8) 0.6645(11) 0.2030(8) 0.100(6) Uiso 0.50 1 d PD E 2
H42C H -0.0878 0.6684 0.1739 0.120 Uiso 0.50 1 calc PR E 2
H42D H -0.1175 0.6070 0.2117 0.120 Uiso 0.50 1 calc PR E 2
C43' C -0.1828(9) 0.6998(15) 0.1825(10) 0.125(9) Uiso 0.50 1 d PD E 2
H43C H -0.2095 0.6938 0.2108 0.150 Uiso 0.50 1 calc PR E 2
H43D H -0.1793 0.7577 0.1748 0.150 Uiso 0.50 1 calc PR E 2
C44' C -0.2161(12) 0.6560(14) 0.1312(10) 0.151(9) Uiso 0.50 1 d PD E 2
H44D H -0.2602 0.6784 0.1181 0.227 Uiso 0.50 1 calc PR E 2
H44G H -0.2198 0.5988 0.1392 0.227 Uiso 0.50 1 calc PR E 2
H44E H -0.1897 0.6625 0.1032 0.227 Uiso 0.50 1 calc PR E 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 O2 2.046(3) 4 ?
Co1 O5 2.047(3) . ?
Co1 O1 2.071(3) . ?
Co1 O10 2.128(3) . ?
Co1 O11 2.147(3) . ?
Co1 O6 2.206(3) 3_455 ?
Co1 C25 2.456(5) . ?
Co2 O4 2.028(3) . ?
Co2 O12 2.031(3) 3 ?
Co2 O3 2.037(3) 4 ?
Co2 O1 2.051(3) . ?
Co2 O8 2.138(3) . ?
Co2 O9 2.349(3) . ?
Co3 O7 1.957(3) 3_455 ?
Co3 O13 1.963(3) 3 ?
Co3 O1 1.981(3) . ?
Co3 O8 1.981(3) 7_565 ?
O1 H1A 0.8500 . ?
O2 C1 1.242(6) . ?
O2 Co1 2.046(3) 4_545 ?
O3 C1 1.251(6) . ?
O3 Co2 2.037(3) 4_545 ?
O4 C2 1.252(6) . ?
O5 C2 1.238(6) . ?
C1 C3 1.498(6) . ?
C2 C6 1.510(6) . ?
C3 C4 1.28(4) . ?
C3 C12' 1.37(2) . ?
C3 C4' 1.42(3) . ?
C3 C12 1.49(2) . ?
C6 C5' 1.25(3) . ?
C6 C7 1.43(2) . ?
C6 C7' 1.45(3) . ?
C6 C5 1.48(3) . ?
C4 C5 1.45(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C7 C8 1.40(2) . ?
C7 C12 1.40(3) . ?
C8 C9 1.356(17) . ?
C8 H8A 0.9300 . ?
C9 C10 1.390(17) . ?
C9 H9A 0.9300 . ?
C10 C11 1.35(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.40(4) . ?
C11 H11A 0.9300 . ?
C4' C5' 1.42(4) . ?
C4' H4'A 0.9300 . ?
C5' H5'A 0.9300 . ?
C7' C8' 1.42(3) . ?
C7' C12' 1.46(3) . ?
C8' C9' 1.40(2) . ?
C8' H8'A 0.9300 . ?
C9' C10' 1.39(2) . ?
C9' H9'A 0.9300 . ?
C10' C11' 1.39(4) . ?
C10' H10B 0.9300 . ?
C11' C12' 1.42(4) . ?
C11' H11B 0.9300 . ?
O6 C13 1.246(6) . ?
O6 Co1 2.206(3) 3_545 ?
O7 C13 1.260(6) . ?
O7 Co3 1.957(3) 3_545 ?
O8 C14 1.295(5) . ?
O8 Co3 1.981(3) 7_565 ?
O9 C14 1.225(5) . ?
C13 C15 1.516(6) . ?
C14 C18 1.497(6) . ?
C15 C16' 1.38(3) . ?
C15 C16 1.39(3) . ?
C15 C24' 1.40(2) . ?
C15 C24 1.47(2) . ?
C18 C17' 1.34(3) . ?
C18 C19 1.35(3) . ?
C18 C17 1.40(3) . ?
C18 C19' 1.49(3) . ?
C16 C17 1.39(3) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C19 C24 1.41(4) . ?
C19 C20 1.47(3) . ?
C20 C21 1.36(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.39(2) . ?
C21 H21A 0.9300 . ?
C22 C23 1.40(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.40(4) . ?
C23 H23A 0.9300 . ?
C16' C17' 1.41(3) . ?
C16' H16B 0.9300 . ?
C17' H17B 0.9300 . ?
C19' C20' 1.38(3) . ?
C19' C24' 1.43(4) . ?
C20' C21' 1.34(3) . ?
C20' H20B 0.9300 . ?
C21' C22' 1.42(2) . ?
C21' H21B 0.9300 . ?
C22' C23' 1.34(4) . ?
C22' H22B 0.9300 . ?
C23' C24' 1.42(4) . ?
C23' H23B 0.9300 . ?
O10 C25 1.236(6) . ?
O11 C25 1.257(6) . ?
O12 C26 1.233(6) . ?
O12 Co2 2.031(3) 3_445 ?
O13 C26 1.259(5) . ?
O13 Co3 1.963(3) 3_445 ?
C25 C27 1.503(6) . ?
C26 C30 1.504(6) . ?
C27 C36 1.339(11) . ?
C27 C28' 1.352(11) . ?
C27 C28 1.439(12) . ?
C27 C36' 1.445(13) . ?
C30 C29' 1.337(10) . ?
C30 C31 1.406(11) . ?
C30 C29 1.413(12) . ?
C30 C31' 1.429(11) . ?
C28 C29 1.396(15) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C31 C32 1.389(15) . ?
C31 C36 1.428(14) . ?
C32 C33 1.334(19) . ?
C32 H32A 0.9300 . ?
C33 C34 1.45(2) . ?
C33 H33A 0.9300 . ?
C35 C34 1.327(19) . ?
C35 C36 1.398(14) . ?
C35 H35A 0.9300 . ?
C34 H34A 0.9300 . ?
C28' C29' 1.411(13) . ?
C28' H28B 0.9300 . ?
C29' H29B 0.9300 . ?
C31' C36' 1.403(16) . ?
C31' C32' 1.406(16) . ?
C32' C33' 1.380(19) . ?
C32' H32B 0.9300 . ?
C33' C34' 1.38(2) . ?
C33' H33B 0.9300 . ?
C34' C35' 1.33(2) . ?
C34' H34B 0.9300 . ?
C35' C36' 1.424(17) . ?
C35' H35B 0.9300 . ?
N1 C40 1.288(19) . ?
N1 C39 1.38(2) . ?
N1 C37 1.417(16) . ?
N2 C40 1.240(19) . ?
N2 C38 1.37(2) . ?
N2 C41 1.50(2) . ?
C37 H37A 0.9601 . ?
C37 H37B 0.9601 . ?
C37 H37C 0.9602 . ?
C38 C39 1.28(2) . ?
C38 H38A 0.9600 . ?
C39 H39A 0.9599 . ?
C40 H40A 0.9600 . ?
C41 C42 1.49(2) . ?
C41 H41A 0.9598 . ?
C41 H41B 0.9602 . ?
C42 C43 1.55(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.52(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
N1' C38' 1.33(2) . ?
N1' C37' 1.384(18) . ?
N1' C40' 1.42(3) . ?
N2' C38' 1.30(2) . ?
N2' C39' 1.39(2) . ?
N2' C41' 1.487(10) . ?
C37' H37D 0.9599 . ?
C37' H37E 0.9601 . ?
C37' H37F 0.9599 . ?
C38' H38B 0.9602 . ?
C39' C40' 1.22(2) . ?
C39' H39B 0.9599 . ?
C40' H40B 0.9601 . ?
C41' C42' 1.504(10) . ?
C41' H41C 0.9601 . ?
C41' H41D 0.9600 . ?
C42' C43' 1.508(10) . ?
C42' H42C 0.9700 . ?
C42' H42D 0.9700 . ?
C43' C44' 1.492(10) . ?
C43' H43C 0.9700 . ?
C43' H43D 0.9700 . ?
C44' H44D 0.9600 . ?
C44' H44G 0.9600 . ?
C44' H44E 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 O5 94.76(15) 4 . ?
O2 Co1 O1 99.38(12) 4 . ?
O5 Co1 O1 96.44(13) . . ?
O2 Co1 O10 167.25(14) 4 . ?
O5 Co1 O10 89.39(16) . . ?
O1 Co1 O10 92.11(12) . . ?
O2 Co1 O11 107.15(14) 4 . ?
O5 Co1 O11 87.02(14) . . ?
O1 Co1 O11 152.88(13) . . ?
O10 Co1 O11 60.96(14) . . ?
O2 Co1 O6 84.62(14) 4 3_455 ?
O5 Co1 O6 175.67(14) . 3_455 ?
O1 Co1 O6 87.89(12) . 3_455 ?
O10 Co1 O6 90.33(15) . 3_455 ?
O11 Co1 O6 89.06(14) . 3_455 ?
O2 Co1 C25 137.84(16) 4 . ?
O5 Co1 C25 87.06(15) . . ?
O1 Co1 C25 122.31(15) . . ?
O10 Co1 C25 30.22(15) . . ?
O11 Co1 C25 30.77(15) . . ?
O6 Co1 C25 90.52(15) 3_455 . ?
O4 Co2 O12 162.37(15) . 3 ?
O4 Co2 O3 92.22(18) . 4 ?
O12 Co2 O3 86.01(19) 3 4 ?
O4 Co2 O1 100.23(13) . . ?
O12 Co2 O1 97.40(13) 3 . ?
O3 Co2 O1 94.70(14) 4 . ?
O4 Co2 O8 86.76(13) . . ?
O12 Co2 O8 91.51(15) 3 . ?
O3 Co2 O8 168.55(14) 4 . ?
O1 Co2 O8 96.70(11) . . ?
O4 Co2 O9 82.10(13) . . ?
O12 Co2 O9 82.13(13) 3 . ?
O3 Co2 O9 110.69(14) 4 . ?
O1 Co2 O9 154.45(11) . . ?
O8 Co2 O9 57.87(11) . . ?
O7 Co3 O13 103.59(16) 3_455 3 ?
O7 Co3 O1 119.79(13) 3_455 . ?
O13 Co3 O1 109.53(13) 3 . ?
O7 Co3 O8 123.07(13) 3_455 7_565 ?
O13 Co3 O8 101.22(13) 3 7_565 ?
O1 Co3 O8 98.00(11) . 7_565 ?
Co3 O1 Co2 112.79(13) . . ?
Co3 O1 Co1 106.52(12) . . ?
Co2 O1 Co1 109.28(12) . . ?
Co3 O1 H1A 109.4 . . ?
Co2 O1 H1A 109.4 . . ?
Co1 O1 H1A 109.4 . . ?
C1 O2 Co1 129.6(3) . 4_545 ?
C1 O3 Co2 135.8(3) . 4_545 ?
C2 O4 Co2 131.5(3) . . ?
C2 O5 Co1 133.6(3) . . ?
O2 C1 O3 126.6(4) . . ?
O2 C1 C3 118.0(4) . . ?
O3 C1 C3 115.4(4) . . ?
O5 C2 O4 126.7(4) . . ?
O5 C2 C6 117.9(4) . . ?
O4 C2 C6 115.3(4) . . ?
C12' C3 C4' 119.7(17) . . ?
C4 C3 C12 120.6(17) . . ?
C4 C3 C1 117.4(15) . . ?
C12 C3 C1 121.9(10) . . ?
C5' C6 C7' 119.6(17) . . ?
C7 C6 C5 121.3(16) . . ?
C7 C6 C2 122.3(10) . . ?
C5 C6 C2 116.3(13) . . ?
C3 C4 C5 127(3) . . ?
C3 C4 H4A 116.5 . . ?
C5 C4 H4A 116.5 . . ?
C4 C5 C6 113(2) . . ?
C4 C5 H5A 123.7 . . ?
C6 C5 H5A 123.7 . . ?
C8 C7 C12 118(2) . . ?
C8 C7 C6 121.5(19) . . ?
C12 C7 C6 120.5(18) . . ?
C9 C8 C7 119.7(15) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 121.1(11) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C11 C10 C9 121.2(15) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C10 C11 C12 118(2) . . ?
C10 C11 H11A 120.8 . . ?
C12 C11 H11A 120.8 . . ?
C11 C12 C7 121.5(19) . . ?
C11 C12 C3 121.3(18) . . ?
C7 C12 C3 117.2(19) . . ?
C5' C4' C3 117(2) . . ?
C5' C4' H4'A 121.6 . . ?
C3 C4' H4'A 121.6 . . ?
C6 C5' C4' 126(3) . . ?
C6 C5' H5'A 117.0 . . ?
C4' C5' H5'A 117.0 . . ?
C8' C7' C6 124.8(18) . . ?
C8' C7' C12' 118(2) . . ?
C6 C7' C12' 117.5(19) . . ?
C9' C8' C7' 121.6(17) . . ?
C9' C8' H8'A 119.2 . . ?
C7' C8' H8'A 119.2 . . ?
C10' C9' C8' 120.2(16) . . ?
C10' C9' H9'A 119.9 . . ?
C8' C9' H9'A 119.9 . . ?
C11' C10' C9' 119.9(19) . . ?
C11' C10' H10B 120.0 . . ?
C9' C10' H10B 120.0 . . ?
C10' C11' C12' 122(2) . . ?
C10' C11' H11B 119.2 . . ?
C12' C11' H11B 119.2 . . ?
C3 C12' C11' 121(2) . . ?
C3 C12' C7' 120(2) . . ?
C11' C12' C7' 118(2) . . ?
C13 O6 Co1 130.0(3) . 3_545 ?
C13 O7 Co3 106.4(3) . 3_545 ?
C14 O8 Co3 136.3(3) . 7_565 ?
C14 O8 Co2 94.9(2) . . ?
Co3 O8 Co2 128.46(14) 7_565 . ?
C14 O9 Co2 87.0(3) . . ?
O6 C13 O7 121.4(4) . . ?
O6 C13 C15 121.7(5) . . ?
O7 C13 C15 116.8(4) . . ?
O9 C14 O8 119.6(4) . . ?
O9 C14 C18 123.1(4) . . ?
O8 C14 C18 117.3(4) . . ?
C16' C15 C24' 119.9(15) . . ?
C16 C15 C24 119.6(16) . . ?
C16 C15 C13 115.7(13) . . ?
C24 C15 C13 124.7(10) . . ?
C19 C18 C17 120.2(17) . . ?
C17' C18 C19' 121.4(17) . . ?
C19 C18 C14 120.6(14) . . ?
C17 C18 C14 119.0(11) . . ?
C17 C16 C15 122(2) . . ?
C17 C16 H16A 118.9 . . ?
C15 C16 H16A 118.9 . . ?
C16 C17 C18 118(2) . . ?
C16 C17 H17A 120.8 . . ?
C18 C17 H17A 120.8 . . ?
C18 C19 C24 125(2) . . ?
C18 C19 C20 120(2) . . ?
C24 C19 C20 115(2) . . ?
C21 C20 C19 122.0(18) . . ?
C21 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
C20 C21 C22 119.0(18) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
C21 C22 C23 123.5(19) . . ?
C21 C22 H22A 118.3 . . ?
C23 C22 H22A 118.3 . . ?
C22 C23 C24 116(2) . . ?
C22 C23 H23A 122.0 . . ?
C24 C23 H23A 122.0 . . ?
C23 C24 C19 124(2) . . ?
C23 C24 C15 121(2) . . ?
C19 C24 C15 114(2) . . ?
C15 C16' C17' 120(2) . . ?
C15 C16' H16B 119.8 . . ?
C17' C16' H16B 119.8 . . ?
C18 C17' C16' 121(2) . . ?
C18 C17' H17B 119.5 . . ?
C16' C17' H17B 119.5 . . ?
C20' C19' C24' 123(2) . . ?
C20' C19' C18 122(2) . . ?
C24' C19' C18 114(2) . . ?
C21' C20' C19' 120.8(18) . . ?
C21' C20' H20B 119.6 . . ?
C19' C20' H20B 119.6 . . ?
C20' C21' C22' 119.5(17) . . ?
C20' C21' H21B 120.3 . . ?
C22' C21' H21B 120.3 . . ?
C23' C22' C21' 118.6(17) . . ?
C23' C22' H22B 120.7 . . ?
C21' C22' H22B 120.7 . . ?
C22' C23' C24' 126(2) . . ?
C22' C23' H23B 116.9 . . ?
C24' C23' H23B 116.9 . . ?
C15 C24' C23' 126(2) . . ?
C15 C24' C19' 121.8(19) . . ?
C23' C24' C19' 111(2) . . ?
C25 O10 Co1 89.7(3) . . ?
C25 O11 Co1 88.3(3) . . ?
C26 O12 Co2 142.7(3) . 3_445 ?
C26 O13 Co3 122.6(3) . 3_445 ?
O10 C25 O11 120.9(4) . . ?
O10 C25 C27 120.2(5) . . ?
O11 C25 C27 118.8(5) . . ?
O10 C25 Co1 60.1(2) . . ?
O11 C25 Co1 60.9(2) . . ?
C27 C25 Co1 174.0(4) . . ?
O12 C26 O13 123.5(4) . . ?
O12 C26 C30 116.7(4) . . ?
O13 C26 C30 119.7(4) . . ?
C36 C27 C28 120.9(7) . . ?
C28' C27 C36' 117.3(7) . . ?
C36 C27 C25 123.5(6) . . ?
C28 C27 C25 115.3(6) . . ?
C31 C30 C29 119.8(7) . . ?
C29' C30 C31' 120.1(7) . . ?
C31 C30 C26 126.7(5) . . ?
C29 C30 C26 113.2(6) . . ?
C29 C28 C27 118.1(10) . . ?
C29 C28 H28A 120.9 . . ?
C27 C28 H28A 120.9 . . ?
C28 C29 C30 120.9(10) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C32 C31 C30 123.4(9) . . ?
C32 C31 C36 118.2(9) . . ?
C30 C31 C36 118.4(8) . . ?
C33 C32 C31 121.1(13) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C32 C33 C34 120.4(16) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C34 C35 C36 120.6(12) . . ?
C34 C35 H35A 119.7 . . ?
C36 C35 H35A 119.7 . . ?
C35 C34 C33 119.7(16) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
C27 C36 C35 118.5(9) . . ?
C27 C36 C31 121.7(8) . . ?
C35 C36 C31 119.8(9) . . ?
C27 C28' C29' 121.6(9) . . ?
C27 C28' H28B 119.2 . . ?
C29' C28' H28B 119.2 . . ?
C30 C29' C28' 120.3(9) . . ?
C30 C29' H29B 119.8 . . ?
C28' C29' H29B 119.8 . . ?
C36' C31' C32' 116.8(11) . . ?
C36' C31' C30 118.9(9) . . ?
C32' C31' C30 124.0(9) . . ?
C33' C32' C31' 120.6(13) . . ?
C33' C32' H32B 119.7 . . ?
C31' C32' H32B 119.7 . . ?
C32' C33' C34' 121.4(16) . . ?
C32' C33' H33B 119.3 . . ?
C34' C33' H33B 119.3 . . ?
C35' C34' C33' 119.7(17) . . ?
C35' C34' H34B 120.2 . . ?
C33' C34' H34B 120.2 . . ?
C34' C35' C36' 120.9(14) . . ?
C34' C35' H35B 119.5 . . ?
C36' C35' H35B 119.5 . . ?
C31' C36' C35' 120.3(11) . . ?
C31' C36' C27 119.4(10) . . ?
C35' C36' C27 120.2(10) . . ?
C40 N1 C39 106.3(14) . . ?
C40 N1 C37 127.5(15) . . ?
C39 N1 C37 125.5(16) . . ?
C40 N2 C38 106.2(17) . . ?
C40 N2 C41 123.9(16) . . ?
C38 N2 C41 129.9(18) . . ?
N1 C37 H37A 110.0 . . ?
N1 C37 H37B 108.0 . . ?
H37A C37 H37B 109.5 . . ?
N1 C37 H37C 110.4 . . ?
H37A C37 H37C 109.4 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 N2 109(2) . . ?
C39 C38 H38A 123.3 . . ?
N2 C38 H38A 127.5 . . ?
C38 C39 N1 106(2) . . ?
C38 C39 H39A 129.5 . . ?
N1 C39 H39A 124.7 . . ?
N2 C40 N1 112.4(16) . . ?
N2 C40 H40A 123.7 . . ?
N1 C40 H40A 123.9 . . ?
C42 C41 N2 113.7(17) . . ?
C42 C41 H41A 108.7 . . ?
N2 C41 H41A 110.2 . . ?
C42 C41 H41B 109.9 . . ?
N2 C41 H41B 106.5 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 C43 111.1(18) . . ?
C41 C42 H42A 109.4 . . ?
C43 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 105(2) . . ?
C44 C43 H43A 110.8 . . ?
C42 C43 H43A 110.8 . . ?
C44 C43 H43B 110.8 . . ?
C42 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38' N1' C37' 128(2) . . ?
C38' N1' C40' 101.2(15) . . ?
C37' N1' C40' 131(2) . . ?
C38' N2' C39' 107.3(17) . . ?
C38' N2' C41' 130.6(18) . . ?
C39' N2' C41' 122.1(19) . . ?
N1' C37' H37D 109.5 . . ?
N1' C37' H37E 109.4 . . ?
H37D C37' H37E 109.5 . . ?
N1' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
N2' C38' N1' 111.9(18) . . ?
N2' C38' H38B 124.2 . . ?
N1' C38' H38B 123.9 . . ?
C40' C39' N2' 106(2) . . ?
C40' C39' H39B 126.4 . . ?
N2' C39' H39B 127.5 . . ?
C39' C40' N1' 113(2) . . ?
N1' C40' H40B 123.3 . . ?
N2' C41' C42' 117.6(17) . . ?
N2' C41' H41C 107.2 . . ?
C42' C41' H41C 108.7 . . ?
N2' C41' H41D 107.3 . . ?
C42' C41' H41D 108.5 . . ?
H41C C41' H41D 107.1 . . ?
C43' C42' C41' 111.8(17) . . ?
C43' C42' H42C 109.3 . . ?
C41' C42' H42C 109.3 . . ?
C43' C42' H42D 109.3 . . ?
C41' C42' H42D 109.3 . . ?
H42C C42' H42D 107.9 . . ?
C44' C43' C42' 109.4(18) . . ?
C44' C43' H43C 109.8 . . ?
C42' C43' H43C 109.8 . . ?
C44' C43' H43D 109.8 . . ?
C42' C43' H43D 109.8 . . ?
H43C C43' H43D 108.2 . . ?
C43' C44' H44D 109.5 . . ?
C43' C44' H44G 109.5 . . ?
H44D C44' H44G 109.5 . . ?
C43' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
H44G C44' H44E 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.499
_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_4
_database_code_depnum_ccdc_archive 'CCDC 1034911'
_audit_update_record             
;
2015-06-24 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H116 Br Co4 N8 Na5 O32'
_chemical_formula_weight         2756.91

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4/n

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

_cell_length_a                   24.6698(15)
_cell_length_b                   24.6698(15)
_cell_length_c                   9.9668(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6065.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    971
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      14.45

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2836
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30160
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.04
_reflns_number_total             5374
_reflns_number_gt                4091
_reflns_threshold_expression     >2sigma(I)

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

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

 The carbon atoms C(30)-C(33) from pentyl group are disordered over three positions 
 in the refined ratio 0.33:0.33:0.33. All the C---C bonds of pentyl group were 
 restrained and the thermal parameters on adjacent atoms were restrained to be similar. 
 The anisotropic temperature factors of C(25) and C(27)-C(29) were restrained to be 
 nearly isotropic.
;

_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)+(0.0618P)²+6.1253P] 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         5374
_refine_ls_number_parameters     424
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.131
_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 0.549595(18) 0.821422(19) -0.07521(5) 0.02723(15) Uani 1 1 d . . .
Na1 Na 0.64359(6) 0.72145(6) -0.07338(14) 0.0337(3) Uani 1 1 d . . .
Na2 Na 0.7500 0.7500 0.7379(3) 0.0343(6) Uani 1 4 d S . .
Br1 Br 0.7500 0.7500 0.04666(7) 0.03161(19) Uani 1 4 d S . .
O1 O 0.63129(11) 0.64676(12) 0.0635(3) 0.0463(7) Uani 1 1 d . . .
O2 O 0.70649(11) 0.59698(11) 0.0731(2) 0.0371(6) Uani 1 1 d . . .
O3 O 0.66219(10) 0.58810(10) 0.7605(2) 0.0356(6) Uani 1 1 d . . .
O4 O 0.70435(10) 0.66820(9) 0.7677(2) 0.0327(6) Uani 1 1 d . . .
C1 C 0.66782(15) 0.62440(14) 0.1263(3) 0.0304(8) Uani 1 1 d . . .
C2 C 0.67951(13) 0.63127(13) 0.7075(3) 0.0259(7) Uani 1 1 d . . .
C3 C 0.66828(14) 0.62777(14) 0.2772(3) 0.0274(8) Uani 1 1 d . . .
C4 C 0.71274(15) 0.64783(15) 0.3419(4) 0.0340(8) Uani 1 1 d . . .
H4A H 0.7425 0.6594 0.2922 0.041 Uiso 1 1 calc R . .
C5 C 0.71411(14) 0.65125(14) 0.4821(3) 0.0308(8) Uani 1 1 d . . .
H5A H 0.7448 0.6652 0.5240 0.037 Uiso 1 1 calc R . .
C6 C 0.67139(14) 0.63452(13) 0.5583(3) 0.0262(7) Uani 1 1 d . . .
C7 C 0.62325(14) 0.61450(14) 0.4951(3) 0.0276(8) Uani 1 1 d . . .
C8 C 0.57659(15) 0.59836(18) 0.5679(4) 0.0422(10) Uani 1 1 d . . .
H8A H 0.5760 0.6024 0.6606 0.051 Uiso 1 1 calc R . .
C9 C 0.53288(17) 0.5771(2) 0.5047(5) 0.0548(12) Uani 1 1 d . . .
H9A H 0.5029 0.5666 0.5548 0.066 Uiso 1 1 calc R . .
C10 C 0.53216(17) 0.57077(19) 0.3643(4) 0.0515(11) Uani 1 1 d . . .
H10A H 0.5022 0.5555 0.3222 0.062 Uiso 1 1 calc R . .
C11 C 0.57561(15) 0.58714(16) 0.2910(4) 0.0395(9) Uani 1 1 d . . .
H11A H 0.5749 0.5830 0.1982 0.047 Uiso 1 1 calc R . .
C12 C 0.62204(14) 0.61046(14) 0.3524(3) 0.0293(8) Uani 1 1 d . . .
O5 O 0.37233(14) 0.49552(13) -0.0333(4) 0.0679(10) Uani 1 1 d . . .
O6 O 0.3883(2) 0.52193(18) 0.1658(5) 0.1138(17) Uani 1 1 d . . .
O7 O 0.49607(12) 0.76218(11) -0.0967(3) 0.0546(8) Uani 1 1 d . . .
O8 O 0.56170(11) 0.71050(12) -0.1771(3) 0.0504(8) Uani 1 1 d . . .
C13 C 0.39352(19) 0.52710(19) 0.0464(6) 0.0555(12) Uani 1 1 d . . .
C14 C 0.51560(17) 0.71623(16) -0.1304(4) 0.0412(10) Uani 1 1 d . . .
C15 C 0.42335(17) 0.57598(16) -0.0116(4) 0.0434(10) Uani 1 1 d . . .
C16 C 0.47838(18) 0.57649(17) -0.0133(5) 0.0525(11) Uani 1 1 d . . .
H16A H 0.4973 0.5465 0.0181 0.063 Uiso 1 1 calc R . .
C17 C 0.50714(18) 0.62135(16) -0.0616(5) 0.0485(11) Uani 1 1 d . . .
H17A H 0.5448 0.6200 -0.0652 0.058 Uiso 1 1 calc R . .
C18 C 0.48067(16) 0.66723(16) -0.1038(4) 0.0397(9) Uani 1 1 d . . .
C19 C 0.42259(16) 0.66812(15) -0.1063(4) 0.0394(9) Uani 1 1 d . . .
C20 C 0.39231(18) 0.71217(18) -0.1561(5) 0.0575(13) Uani 1 1 d . . .
H20A H 0.4102 0.7427 -0.1886 0.069 Uiso 1 1 calc R . .
C21 C 0.3373(2) 0.7105(2) -0.1571(7) 0.0779(17) Uani 1 1 d . . .
H21A H 0.3180 0.7397 -0.1920 0.093 Uiso 1 1 calc R . .
C22 C 0.3093(2) 0.6658(2) -0.1067(7) 0.0782(17) Uani 1 1 d . . .
H22A H 0.2716 0.6660 -0.1056 0.094 Uiso 1 1 calc R . .
C23 C 0.33632(18) 0.62234(19) -0.0596(5) 0.0598(13) Uani 1 1 d . . .
H23A H 0.3171 0.5927 -0.0268 0.072 Uiso 1 1 calc R . .
C24 C 0.39403(16) 0.62144(16) -0.0596(4) 0.0427(10) Uani 1 1 d . . .
N1 N 0.2523(2) 0.49294(17) -0.3473(5) 0.0752(13) Uani 1 1 d . . .
N2 N 0.3247(3) 0.5177(2) -0.4471(8) 0.1066(19) Uani 1 1 d U B .
C25 C 0.2136(3) 0.4817(3) -0.2391(9) 0.125(3) Uani 1 1 d U . .
H25A H 0.2298 0.4906 -0.1543 0.187 Uiso 1 1 calc R . .
H25B H 0.2041 0.4440 -0.2403 0.187 Uiso 1 1 calc R . .
H25C H 0.1816 0.5032 -0.2519 0.187 Uiso 1 1 calc R . .
C26 C 0.3009(2) 0.5119(2) -0.3290(6) 0.0638(13) Uani 1 1 d . . .
H26A H 0.3164 0.5200 -0.2464 0.077 Uiso 1 1 calc R . .
C27 C 0.2454(4) 0.4869(3) -0.4830(9) 0.110(2) Uani 1 1 d U . .
H27A H 0.2142 0.4746 -0.5256 0.133 Uiso 1 1 calc R . .
C28 C 0.2881(5) 0.5008(3) -0.5390(9) 0.119(3) Uani 1 1 d U . .
H28A H 0.2941 0.4998 -0.6311 0.142 Uiso 1 1 calc R . .
C29 C 0.3794(4) 0.5431(3) -0.4621(10) 0.138(2) Uani 1 1 d DU . .
H29A H 0.3969 0.5313 -0.5431 0.166 Uiso 1 1 d R A 4
H29B H 0.4013 0.5319 -0.3874 0.166 Uiso 1 1 d R A 4
C30 C 0.378(2) 0.6037(5) -0.458(3) 0.132(6) Uiso 0.33 1 d PDU B 1
H30A H 0.3517 0.6173 -0.3943 0.158 Uiso 0.33 1 calc PR B 1
H30B H 0.4134 0.6192 -0.4393 0.158 Uiso 0.33 1 calc PR B 1
C31 C 0.3615(14) 0.6127(14) -0.595(3) 0.150(6) Uiso 0.33 1 d PDU B 1
H31A H 0.3224 0.6163 -0.5986 0.179 Uiso 0.33 1 calc PR B 1
H31B H 0.3715 0.5815 -0.6490 0.179 Uiso 0.33 1 calc PR B 1
C32 C 0.3861(15) 0.6608(12) -0.652(3) 0.178(7) Uiso 0.33 1 d PDU B 1
H32A H 0.3849 0.6581 -0.7486 0.214 Uiso 0.33 1 calc PR B 1
H32B H 0.4239 0.6617 -0.6251 0.214 Uiso 0.33 1 calc PR B 1
C33 C 0.3609(15) 0.7114(13) -0.612(4) 0.164(9) Uiso 0.33 1 d PDU B 1
H33A H 0.3817 0.7412 -0.6459 0.246 Uiso 0.33 1 calc PR B 1
H33B H 0.3595 0.7134 -0.5156 0.246 Uiso 0.33 1 calc PR B 1
H33C H 0.3248 0.7130 -0.6472 0.246 Uiso 0.33 1 calc PR B 1
C30A C 0.3778(13) 0.5961(8) -0.528(3) 0.136(5) Uiso 0.33 1 d PDU B 2
H30C H 0.3813 0.6216 -0.4539 0.163 Uiso 0.33 1 calc PR B 2
H30D H 0.4119 0.5979 -0.5758 0.163 Uiso 0.33 1 calc PR B 2
C31A C 0.3397(13) 0.6220(13) -0.617(4) 0.147(6) Uiso 0.33 1 d PDU B 2
H31C H 0.3047 0.6220 -0.5725 0.176 Uiso 0.33 1 calc PR B 2
H31D H 0.3364 0.5993 -0.6957 0.176 Uiso 0.33 1 calc PR B 2
C32A C 0.3504(15) 0.6772(12) -0.662(3) 0.167(7) Uiso 0.33 1 d PDU B 2
H32C H 0.3890 0.6845 -0.6645 0.200 Uiso 0.33 1 calc PR B 2
H32D H 0.3354 0.6832 -0.7510 0.200 Uiso 0.33 1 calc PR B 2
C33A C 0.3236(14) 0.7111(14) -0.564(3) 0.171(10) Uiso 0.33 1 d PDU B 2
H33D H 0.3295 0.7485 -0.5854 0.256 Uiso 0.33 1 calc PR B 2
H33E H 0.3381 0.7035 -0.4764 0.256 Uiso 0.33 1 calc PR B 2
H33F H 0.2854 0.7036 -0.5644 0.256 Uiso 0.33 1 calc PR B 2
C30B C 0.3832(17) 0.6014(6) -0.423(3) 0.133(6) Uiso 0.33 1 d PDU B 3
H30E H 0.3692 0.6052 -0.3322 0.159 Uiso 0.33 1 calc PR B 3
H30F H 0.4211 0.6116 -0.4208 0.159 Uiso 0.33 1 calc PR B 3
C31B C 0.3548(12) 0.6389(11) -0.508(3) 0.141(5) Uiso 0.33 1 d PDU B 3
H31E H 0.3220 0.6479 -0.4592 0.170 Uiso 0.33 1 calc PR B 3
H31F H 0.3432 0.6176 -0.5845 0.170 Uiso 0.33 1 calc PR B 3
C32B C 0.3733(17) 0.6900(13) -0.565(3) 0.161(7) Uiso 0.33 1 d PDU B 3
H32E H 0.4089 0.6978 -0.5280 0.193 Uiso 0.33 1 calc PR B 3
H32F H 0.3491 0.7184 -0.5340 0.193 Uiso 0.33 1 calc PR B 3
C33B C 0.3769(14) 0.6934(15) -0.711(3) 0.155(9) Uiso 0.33 1 d PDU B 3
H33G H 0.3884 0.7291 -0.7364 0.232 Uiso 0.33 1 calc PR B 3
H33H H 0.3419 0.6860 -0.7494 0.232 Uiso 0.33 1 calc PR B 3
H33I H 0.4026 0.6672 -0.7430 0.232 Uiso 0.33 1 calc PR B 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.936(2) 4_564 ?
Co1 O7 1.981(3) . ?
Co1 O5 1.996(3) 8_665 ?
Co1 O2 2.006(2) 4_565 ?
Co1 Na1 3.3854(15) . ?
Na1 O8 2.285(3) . ?
Na1 O1 2.313(3) . ?
Na1 O4 2.496(3) 4_564 ?
Na1 O4 2.546(3) 1_554 ?
Na1 O2 2.572(3) 4_565 ?
Na1 Br1 2.9695(14) . ?
Na1 Na2 3.305(2) 1_554 ?
Na1 Na1 3.8436(19) 3_655 ?
Na1 Na1 3.8436(19) 4_565 ?
Na2 O4 2.330(2) 4_565 ?
Na2 O4 2.330(2) . ?
Na2 O4 2.330(2) 3_655 ?
Na2 O4 2.330(2) 2_665 ?
Na2 Br1 3.077(3) 1_556 ?
Na2 Na1 3.305(2) 1_556 ?
Na2 Na1 3.305(2) 4_566 ?
Na2 Na1 3.305(2) 2_666 ?
Na2 Na1 3.305(2) 3_656 ?
Br1 Na1 2.9695(14) 3_655 ?
Br1 Na1 2.9695(14) 4_565 ?
Br1 Na1 2.9695(14) 2_665 ?
Br1 Na2 3.077(3) 1_554 ?
O1 C1 1.228(4) . ?
O2 C1 1.284(4) . ?
O2 Co1 2.006(2) 3_655 ?
O2 Na1 2.572(3) 3_655 ?
O3 C2 1.263(4) . ?
O3 Co1 1.936(2) 3_656 ?
O4 C2 1.251(4) . ?
O4 Na1 2.496(3) 3_656 ?
O4 Na1 2.546(3) 1_556 ?
C1 C3 1.506(5) . ?
C2 C6 1.502(5) . ?
C3 C4 1.365(5) . ?
C3 C12 1.430(5) . ?
C4 C5 1.401(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.363(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.432(5) . ?
C7 C8 1.417(5) . ?
C7 C12 1.426(5) . ?
C8 C9 1.354(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.408(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.359(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.421(5) . ?
C11 H11A 0.9300 . ?
O5 C13 1.229(6) . ?
O5 Co1 1.996(3) 7_565 ?
O6 C13 1.204(6) . ?
O7 C14 1.277(5) . ?
O8 C14 1.237(5) . ?
C13 C15 1.526(6) . ?
C14 C18 1.508(5) . ?
C15 C16 1.358(6) . ?
C15 C24 1.418(6) . ?
C16 C17 1.400(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.373(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.433(5) . ?
C19 C20 1.409(6) . ?
C19 C24 1.428(5) . ?
C20 C21 1.357(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.396(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.347(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.424(6) . ?
C23 H23A 0.9300 . ?
N1 C26 1.298(6) . ?
N1 C27 1.372(9) . ?
N1 C25 1.467(9) . ?
N2 C26 1.323(7) . ?
N2 C28 1.351(10) . ?
N2 C29 1.496(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9300 . ?
C27 C28 1.242(11) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30A 1.462(10) . ?
C29 C30B 1.493(10) . ?
C29 C30 1.496(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9599 . ?
C30 C31 1.443(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.447(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.450(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C30A C31A 1.440(11) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C31A C32A 1.460(11) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C32A C33A 1.448(11) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C30B C31B 1.439(11) . ?
C30B H30E 0.9700 . ?
C30B H30F 0.9700 . ?
C31B C32B 1.455(11) . ?
C31B H31E 0.9700 . ?
C31B H31F 0.9700 . ?
C32B C33B 1.463(11) . ?
C32B H32E 0.9700 . ?
C32B H32F 0.9700 . ?
C33B H33G 0.9600 . ?
C33B H33H 0.9600 . ?
C33B H33I 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 O7 112.94(13) 4_564 . ?
O3 Co1 O5 126.90(14) 4_564 8_665 ?
O7 Co1 O5 98.68(14) . 8_665 ?
O3 Co1 O2 114.15(11) 4_564 4_565 ?
O7 Co1 O2 102.39(12) . 4_565 ?
O5 Co1 O2 98.14(13) 8_665 4_565 ?
O3 Co1 Na1 79.67(8) 4_564 . ?
O7 Co1 Na1 85.40(9) . . ?
O5 Co1 Na1 146.85(11) 8_665 . ?
O2 Co1 Na1 49.22(8) 4_565 . ?
O8 Na1 O1 93.25(11) . . ?
O8 Na1 O4 90.84(10) . 4_564 ?
O1 Na1 O4 172.19(11) . 4_564 ?
O8 Na1 O4 100.26(11) . 1_554 ?
O1 Na1 O4 91.91(10) . 1_554 ?
O4 Na1 O4 80.81(11) 4_564 1_554 ?
O8 Na1 O2 86.74(11) . 4_565 ?
O1 Na1 O2 99.04(10) . 4_565 ?
O4 Na1 O2 87.82(9) 4_564 4_565 ?
O4 Na1 O2 166.69(10) 1_554 4_565 ?
O8 Na1 Br1 172.61(9) . . ?
O1 Na1 Br1 93.86(8) . . ?
O4 Na1 Br1 82.34(7) 4_564 . ?
O4 Na1 Br1 81.53(7) 1_554 . ?
O2 Na1 Br1 90.15(7) 4_565 . ?
O8 Na1 Na2 118.03(10) . 1_554 ?
O1 Na1 Na2 127.57(9) . 1_554 ?
O4 Na1 Na2 44.71(6) 4_564 1_554 ?
O4 Na1 Na2 44.63(6) 1_554 1_554 ?
O2 Na1 Na2 122.06(8) 4_565 1_554 ?
Br1 Na1 Na2 58.44(5) . 1_554 ?
O8 Na1 Co1 58.54(8) . . ?
O1 Na1 Co1 119.59(9) . . ?
O4 Na1 Co1 68.21(6) 4_564 . ?
O4 Na1 Co1 140.88(7) 1_554 . ?
O2 Na1 Co1 36.21(6) 4_565 . ?
Br1 Na1 Co1 115.78(5) . . ?
Na2 Na1 Co1 112.69(4) 1_554 . ?
O8 Na1 Na1 134.97(10) . 3_655 ?
O1 Na1 Na1 73.47(9) . 3_655 ?
O4 Na1 Na1 98.97(6) 4_564 3_655 ?
O4 Na1 Na1 39.84(6) 1_554 3_655 ?
O2 Na1 Na1 137.12(6) 4_565 3_655 ?
Br1 Na1 Na1 49.671(11) . 3_655 ?
Na2 Na1 Na1 54.45(2) 1_554 3_655 ?
Co1 Na1 Na1 163.21(5) . 3_655 ?
O8 Na1 Na1 122.96(9) . 4_565 ?
O1 Na1 Na1 139.08(8) . 4_565 ?
O4 Na1 Na1 40.81(6) 4_564 4_565 ?
O4 Na1 Na1 98.79(6) 1_554 4_565 ?
O2 Na1 Na1 67.95(8) 4_565 4_565 ?
Br1 Na1 Na1 49.671(11) . 4_565 ?
Na2 Na1 Na1 54.45(2) 1_554 4_565 ?
Co1 Na1 Na1 73.22(5) . 4_565 ?
Na1 Na1 Na1 90.0 3_655 4_565 ?
O4 Na2 O4 89.07(2) 4_565 . ?
O4 Na2 O4 165.37(18) 4_565 3_655 ?
O4 Na2 O4 89.07(2) . 3_655 ?
O4 Na2 O4 89.07(2) 4_565 2_665 ?
O4 Na2 O4 165.37(18) . 2_665 ?
O4 Na2 O4 89.07(2) 3_655 2_665 ?
O4 Na2 Br1 82.69(9) 4_565 1_556 ?
O4 Na2 Br1 82.69(9) . 1_556 ?
O4 Na2 Br1 82.69(9) 3_655 1_556 ?
O4 Na2 Br1 82.69(9) 2_665 1_556 ?
O4 Na2 Na1 48.90(7) 4_565 1_556 ?
O4 Na2 Na1 50.14(7) . 1_556 ?
O4 Na2 Na1 120.83(10) 3_655 1_556 ?
O4 Na2 Na1 119.74(10) 2_665 1_556 ?
Br1 Na2 Na1 55.32(5) 1_556 1_556 ?
O4 Na2 Na1 50.14(7) 4_565 4_566 ?
O4 Na2 Na1 120.83(10) . 4_566 ?
O4 Na2 Na1 119.74(10) 3_655 4_566 ?
O4 Na2 Na1 48.90(7) 2_665 4_566 ?
Br1 Na2 Na1 55.32(5) 1_556 4_566 ?
Na1 Na2 Na1 71.11(5) 1_556 4_566 ?
O4 Na2 Na1 120.83(10) 4_565 2_666 ?
O4 Na2 Na1 119.74(10) . 2_666 ?
O4 Na2 Na1 48.90(7) 3_655 2_666 ?
O4 Na2 Na1 50.14(7) 2_665 2_666 ?
Br1 Na2 Na1 55.32(5) 1_556 2_666 ?
Na1 Na2 Na1 110.63(9) 1_556 2_666 ?
Na1 Na2 Na1 71.11(5) 4_566 2_666 ?
O4 Na2 Na1 119.74(10) 4_565 3_656 ?
O4 Na2 Na1 48.90(7) . 3_656 ?
O4 Na2 Na1 50.14(7) 3_655 3_656 ?
O4 Na2 Na1 120.83(10) 2_665 3_656 ?
Br1 Na2 Na1 55.32(5) 1_556 3_656 ?
Na1 Na2 Na1 71.11(5) 1_556 3_656 ?
Na1 Na2 Na1 110.63(9) 4_566 3_656 ?
Na1 Na2 Na1 71.11(5) 2_666 3_656 ?
Na1 Br1 Na1 80.66(2) 3_655 . ?
Na1 Br1 Na1 132.48(6) 3_655 4_565 ?
Na1 Br1 Na1 80.66(2) . 4_565 ?
Na1 Br1 Na1 80.66(2) 3_655 2_665 ?
Na1 Br1 Na1 132.48(6) . 2_665 ?
Na1 Br1 Na1 80.66(2) 4_565 2_665 ?
Na1 Br1 Na2 66.24(3) 3_655 1_554 ?
Na1 Br1 Na2 66.24(3) . 1_554 ?
Na1 Br1 Na2 66.24(3) 4_565 1_554 ?
Na1 Br1 Na2 66.24(3) 2_665 1_554 ?
C1 O1 Na1 124.2(2) . . ?
C1 O2 Co1 110.9(2) . 3_655 ?
C1 O2 Na1 120.8(2) . 3_655 ?
Co1 O2 Na1 94.57(10) 3_655 3_655 ?
C2 O3 Co1 134.2(2) . 3_656 ?
C2 O4 Na2 143.7(2) . . ?
C2 O4 Na1 119.1(2) . 3_656 ?
Na2 O4 Na1 86.38(9) . 3_656 ?
C2 O4 Na1 112.7(2) . 1_556 ?
Na2 O4 Na1 85.23(9) . 1_556 ?
Na1 O4 Na1 99.34(10) 3_656 1_556 ?
O1 C1 O2 124.8(3) . . ?
O1 C1 C3 119.3(3) . . ?
O2 C1 C3 115.8(3) . . ?
O4 C2 O3 125.4(3) . . ?
O4 C2 C6 120.1(3) . . ?
O3 C2 C6 114.4(3) . . ?
C4 C3 C12 120.1(3) . . ?
C4 C3 C1 119.8(3) . . ?
C12 C3 C1 120.1(3) . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 C2 117.7(3) . . ?
C7 C6 C2 121.8(3) . . ?
C8 C7 C12 118.3(3) . . ?
C8 C7 C6 123.1(3) . . ?
C12 C7 C6 118.7(3) . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C8 C9 C10 121.0(4) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 C12 121.6(4) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 C7 118.4(3) . . ?
C11 C12 C3 122.6(3) . . ?
C7 C12 C3 119.0(3) . . ?
C13 O5 Co1 105.7(3) . 7_565 ?
C14 O7 Co1 115.6(3) . . ?
C14 O8 Na1 129.0(3) . . ?
O6 C13 O5 121.8(5) . . ?
O6 C13 C15 120.6(5) . . ?
O5 C13 C15 117.5(5) . . ?
O8 C14 O7 123.2(4) . . ?
O8 C14 C18 120.0(4) . . ?
O7 C14 C18 116.7(4) . . ?
C16 C15 C24 119.9(4) . . ?
C16 C15 C13 119.6(4) . . ?
C24 C15 C13 120.5(4) . . ?
C15 C16 C17 121.3(4) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 C14 116.3(4) . . ?
C19 C18 C14 123.8(4) . . ?
C20 C19 C24 118.4(4) . . ?
C20 C19 C18 123.2(4) . . ?
C24 C19 C18 118.4(4) . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 121.0(5) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C15 C24 C23 121.5(4) . . ?
C15 C24 C19 119.8(4) . . ?
C23 C24 C19 118.7(4) . . ?
C26 N1 C27 107.0(6) . . ?
C26 N1 C25 124.4(6) . . ?
C27 N1 C25 128.5(7) . . ?
C26 N2 C28 105.8(7) . . ?
C26 N2 C29 122.3(8) . . ?
C28 N2 C29 131.6(8) . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 N2 108.9(6) . . ?
N1 C26 H26A 125.5 . . ?
N2 C26 H26A 125.5 . . ?
C28 C27 N1 107.9(7) . . ?
C28 C27 H27A 126.1 . . ?
N1 C27 H27A 126.1 . . ?
C27 C28 N2 110.4(8) . . ?
C27 C28 H28A 124.8 . . ?
N2 C28 H28A 124.8 . . ?
C30A C29 C30B 42.1(18) . . ?
C30A C29 C30 28.0(16) . . ?
C30B C29 C30 14.6(18) . . ?
C30A C29 N2 113.2(15) . . ?
C30B C29 N2 115.6(18) . . ?
C30 C29 N2 113(2) . . ?
C30A C29 H29A 84.8 . . ?
C30B C29 H29A 119.1 . . ?
C30 C29 H29A 109.6 . . ?
N2 C29 H29A 111.1 . . ?
C30A C29 H29B 128.3 . . ?
C30B C29 H29B 92.3 . . ?
C30 C29 H29B 106.3 . . ?
N2 C29 H29B 108.0 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C29 98(2) . . ?
C31 C30 H30A 112.2 . . ?
C29 C30 H30A 112.2 . . ?
C31 C30 H30B 112.2 . . ?
C29 C30 H30B 112.2 . . ?
H30A C30 H30B 109.8 . . ?
C30 C31 C32 111.9(16) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 115(3) . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31A C30A C29 134(2) . . ?
C31A C30A H30C 103.8 . . ?
C29 C30A H30C 103.8 . . ?
C31A C30A H30D 103.8 . . ?
C29 C30A H30D 103.8 . . ?
H30C C30A H30D 105.4 . . ?
C30A C31A C32A 119(3) . . ?
C30A C31A H31C 107.5 . . ?
C32A C31A H31C 107.5 . . ?
C30A C31A H31D 107.5 . . ?
C32A C31A H31D 107.5 . . ?
H31C C31A H31D 107.0 . . ?
C33A C32A C31A 104(3) . . ?
C33A C32A H32C 110.9 . . ?
C31A C32A H32C 110.9 . . ?
C33A C32A H32D 110.9 . . ?
C31A C32A H32D 110.9 . . ?
H32C C32A H32D 108.9 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31B C30B C29 116(2) . . ?
C31B C30B H30E 108.3 . . ?
C29 C30B H30E 108.3 . . ?
C31B C30B H30F 108.3 . . ?
C29 C30B H30F 108.3 . . ?
H30E C30B H30F 107.4 . . ?
C30B C31B C32B 129(3) . . ?
C30B C31B H31E 105.0 . . ?
C32B C31B H31E 105.0 . . ?
C30B C31B H31F 105.0 . . ?
C32B C31B H31F 105.0 . . ?
H31E C31B H31F 105.8 . . ?
C31B C32B C33B 117(3) . . ?
C31B C32B H32E 108.0 . . ?
C33B C32B H32E 108.0 . . ?
C31B C32B H32F 108.0 . . ?
C33B C32B H32F 108.0 . . ?
H32E C32B H32F 107.3 . . ?
C32B C33B H33G 109.5 . . ?
C32B C33B H33H 109.5 . . ?
H33G C33B H33H 109.5 . . ?
C32B C33B H33I 109.5 . . ?
H33G C33B H33I 109.5 . . ?
H33H C33B H33I 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.070

