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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p110324i

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H12 Co9 Li3 N36 O54'
_chemical_formula_weight         2508.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   17.5405(9)
_cell_length_b                   17.5405(9)
_cell_length_c                   76.087(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     20273.4(16)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4373
_cell_measurement_theta_min      2.4523
_cell_measurement_theta_max      29.2145

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7416
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.95666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   CRYSALISPRO

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24619
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3948
_reflns_number_gt                2281
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0934P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3948
_refine_ls_number_parameters     238
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1806
_refine_ls_wR_factor_gt          0.1614
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0288(3) 0.8613(4) 0.57880(6) 0.0384(12) Uani 1 1 d U . .
C2 C 0.9703(3) 0.8274(3) 0.56273(6) 0.0329(11) Uani 1 1 d . . .
C3 C 0.9327(3) 0.7543(3) 0.55271(6) 0.0405(12) Uani 1 1 d . . .
C4 C 0.9244(4) 0.6647(4) 0.55183(7) 0.0493(14) Uani 1 1 d . . .
C5 C 0.6589(5) 0.6341(5) 0.53292(9) 0.080(2) Uani 1 1 d . . .
C6 C 0.6827(3) 0.6944(3) 0.51668(7) 0.0507(14) Uani 1 1 d . . .
C7 C 0.6469(4) 0.7330(3) 0.50681(8) 0.0531(15) Uani 1 1 d . A .
C8 C 0.5696(5) 0.7433(5) 0.50656(11) 0.084(2) Uani 1 1 d . . .
Co1 Co 1.0000 1.0000 0.568599(13) 0.0309(3) Uani 1 3 d SU . .
Co2 Co 0.82740(5) 0.66880(5) 0.522798(8) 0.0462(3) Uani 1 1 d U . .
Co3 Co 0.0000 0.0000 0.5000 0.0527(5) Uani 1 6 d S . .
Li1 Li 1.0365(10) 0.7031(10) 0.5833 0.076(5) Uani 1 2 d S . .
N1 N 0.9479(2) 0.8830(3) 0.55575(5) 0.0334(9) Uani 1 1 d U . .
N2 N 0.8947(3) 0.8461(3) 0.54197(5) 0.0466(11) Uani 1 1 d . . .
N3 N 0.8865(2) 0.7679(3) 0.53990(5) 0.0407(10) Uani 1 1 d . . .
N4 N 0.7613(2) 0.7161(3) 0.50950(6) 0.0447(10) Uani 1 1 d U . .
N5 N 0.7761(3) 0.7663(3) 0.49545(6) 0.0529(13) Uani 1 1 d U A .
N6 N 0.7081(3) 0.7774(3) 0.49362(5) 0.0549(12) Uani 1 1 d U . .
O1 O 1.0477(2) 0.9377(2) 0.58336(4) 0.0422(9) Uani 1 1 d U . .
O2 O 1.0505(3) 0.8139(3) 0.58693(4) 0.0598(11) Uani 1 1 d . . .
O3 O 0.9620(3) 0.6421(3) 0.56327(5) 0.0724(12) Uani 1 1 d . . .
O4 O 0.8781(2) 0.6164(2) 0.53922(4) 0.0492(9) Uani 1 1 d . . .
O5 O 0.7167(3) 0.6150(2) 0.53717(5) 0.0591(10) Uani 1 1 d . . .
O6 O 0.5871(3) 0.6076(4) 0.54031(7) 0.116(2) Uani 1 1 d . . .
O7A O 0.5221(12) 0.7243(12) 0.5204(3) 0.096(7) Uani 0.74(4) 1 d P A 1
O7B O 0.4917(10) 0.6831(18) 0.5119(3) 0.048(7) Uani 0.26(4) 1 d P A 2
O8 O 0.5644(2) 0.7872(3) 0.49313(6) 0.0672(12) Uani 1 1 d . A .
O9 O 0.11005(19) 0.04998(18) 0.48448(4) 0.0327(8) Uani 1 1 d . . .
H9A H 0.1087 0.0852 0.4765 0.049 Uiso 1 1 d R . .
H9B H 0.1579 0.0800 0.4907 0.049 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.239(5) . ?
C1 O1 1.258(6) . ?
C1 C2 1.514(6) . ?
C2 N1 1.333(5) . ?
C2 C3 1.347(7) . ?
C3 N3 1.362(6) . ?
C3 C4 1.504(7) . ?
C4 O4 1.269(6) . ?
C4 O3 1.269(6) . ?
C5 O6 1.238(8) . ?
C5 O5 1.257(8) . ?
C5 C6 1.542(9) . ?
C6 N4 1.349(6) . ?
C6 C7 1.358(8) . ?
C7 N6 1.390(6) . ?
C7 C8 1.453(9) . ?
C8 O7A 1.281(11) . ?
C8 O7B 1.306(17) . ?
C8 O8 1.310(8) . ?
Co1 O1 2.016(3) 3_675 ?
Co1 O1 2.016(3) 2_765 ?
Co1 O1 2.016(3) . ?
Co1 N1 2.031(4) 2_765 ?
Co1 N1 2.031(4) 3_675 ?
Co1 N1 2.031(4) . ?
Co2 N3 1.997(4) . ?
Co2 O8 1.996(4) 21_656 ?
Co2 O4 2.004(3) . ?
Co2 N4 2.004(4) . ?
Co2 O5 2.006(4) . ?
Co2 N6 2.016(5) 21_656 ?
Co3 O9 2.048(3) 21_556 ?
Co3 O9 2.048(3) 20_556 ?
Co3 O9 2.048(3) 19_556 ?
Co3 O9 2.049(3) . ?
Co3 O9 2.049(3) 3 ?
Co3 O9 2.049(3) 2 ?
Li1 O2 1.853(11) 18_545 ?
Li1 O2 1.853(11) . ?
Li1 O3 1.945(12) . ?
Li1 O3 1.945(12) 18_545 ?
N1 N2 1.336(5) . ?
N2 N3 1.316(6) . ?
N4 N5 1.325(6) . ?
N5 N6 1.309(6) . ?
N6 Co2 2.016(5) 20_566 ?
O8 Co2 1.996(4) 20_566 ?
O9 H9A 0.8744 . ?
O9 H9B 0.8744 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 124.9(5) . . ?
O2 C1 C2 120.9(5) . . ?
O1 C1 C2 114.0(4) . . ?
N1 C2 C3 106.8(4) . . ?
N1 C2 C1 115.1(4) . . ?
C3 C2 C1 138.2(4) . . ?
C2 C3 N3 106.8(4) . . ?
C2 C3 C4 139.8(5) . . ?
N3 C3 C4 113.3(5) . . ?
O4 C4 O3 124.6(5) . . ?
O4 C4 C3 115.3(5) . . ?
O3 C4 C3 120.1(5) . . ?
O6 C5 O5 125.9(7) . . ?
O6 C5 C6 119.8(7) . . ?
O5 C5 C6 114.3(6) . . ?
N4 C6 C7 107.3(5) . . ?
N4 C6 C5 113.9(6) . . ?
C7 C6 C5 138.7(6) . . ?
C6 C7 N6 105.0(5) . . ?
C6 C7 C8 139.6(6) . . ?
N6 C7 C8 115.4(6) . . ?
O7A C8 O7B 41.6(6) . . ?
O7A C8 O8 124.6(8) . . ?
O7B C8 O8 111.4(10) . . ?
O7A C8 C7 118.9(10) . . ?
O7B C8 C7 124.1(12) . . ?
O8 C8 C7 115.2(6) . . ?
O1 Co1 O1 92.00(14) 3_675 2_765 ?
O1 Co1 O1 92.00(14) 3_675 . ?
O1 Co1 O1 92.00(13) 2_765 . ?
O1 Co1 N1 171.52(14) 3_675 2_765 ?
O1 Co1 N1 79.63(15) 2_765 2_765 ?
O1 Co1 N1 89.71(13) . 2_765 ?
O1 Co1 N1 79.64(15) 3_675 3_675 ?
O1 Co1 N1 89.71(13) 2_765 3_675 ?
O1 Co1 N1 171.52(14) . 3_675 ?
N1 Co1 N1 98.77(13) 2_765 3_675 ?
O1 Co1 N1 89.71(13) 3_675 . ?
O1 Co1 N1 171.52(14) 2_765 . ?
O1 Co1 N1 79.64(15) . . ?
N1 Co1 N1 98.77(13) 2_765 . ?
N1 Co1 N1 98.77(13) 3_675 . ?
N3 Co2 O8 173.20(16) . 21_656 ?
N3 Co2 O4 80.59(15) . . ?
O8 Co2 O4 92.91(16) 21_656 . ?
N3 Co2 N4 97.18(16) . . ?
O8 Co2 N4 89.55(16) 21_656 . ?
O4 Co2 N4 170.38(16) . . ?
N3 Co2 O5 90.78(15) . . ?
O8 Co2 O5 91.17(17) 21_656 . ?
O4 Co2 O5 89.53(17) . . ?
N4 Co2 O5 81.11(18) . . ?
N3 Co2 N6 96.86(17) . 21_656 ?
O8 Co2 N6 81.14(18) 21_656 21_656 ?
O4 Co2 N6 90.81(15) . 21_656 ?
N4 Co2 N6 98.76(17) . 21_656 ?
O5 Co2 N6 172.30(17) . 21_656 ?
O9 Co3 O9 90.10(12) 21_556 20_556 ?
O9 Co3 O9 90.10(12) 21_556 19_556 ?
O9 Co3 O9 90.10(12) 20_556 19_556 ?
O9 Co3 O9 89.90(12) 21_556 . ?
O9 Co3 O9 89.90(12) 20_556 . ?
O9 Co3 O9 179.993(2) 19_556 . ?
O9 Co3 O9 179.993(1) 21_556 3 ?
O9 Co3 O9 89.90(12) 20_556 3 ?
O9 Co3 O9 89.90(12) 19_556 3 ?
O9 Co3 O9 90.09(12) . 3 ?
O9 Co3 O9 89.90(12) 21_556 2 ?
O9 Co3 O9 179.993(2) 20_556 2 ?
O9 Co3 O9 89.90(12) 19_556 2 ?
O9 Co3 O9 90.09(12) . 2 ?
O9 Co3 O9 90.09(12) 3 2 ?
O2 Li1 O2 107.6(9) 18_545 . ?
O2 Li1 O3 109.17(16) 18_545 . ?
O2 Li1 O3 113.15(16) . . ?
O2 Li1 O3 113.16(16) 18_545 18_545 ?
O2 Li1 O3 109.19(16) . 18_545 ?
O3 Li1 O3 104.7(9) . 18_545 ?
C2 N1 N2 110.4(4) . . ?
C2 N1 Co1 113.6(3) . . ?
N2 N1 Co1 136.0(3) . . ?
N3 N2 N1 106.6(4) . . ?
N2 N3 C3 109.4(4) . . ?
N2 N3 Co2 136.4(3) . . ?
C3 N3 Co2 114.1(3) . . ?
N5 N4 C6 110.3(4) . . ?
N5 N4 Co2 136.1(3) . . ?
C6 N4 Co2 113.6(4) . . ?
N6 N5 N4 107.2(4) . . ?
N5 N6 C7 110.2(5) . . ?
N5 N6 Co2 137.7(4) . 20_566 ?
C7 N6 Co2 112.1(4) . 20_566 ?
C1 O1 Co1 117.7(3) . . ?
C1 O2 Li1 134.9(4) . . ?
C4 O3 Li1 132.6(4) . . ?
C4 O4 Co2 116.5(3) . . ?
C5 O5 Co2 117.0(4) . . ?
C8 O8 Co2 115.9(4) . 20_566 ?
Co3 O9 H9A 110.5 . . ?
Co3 O9 H9B 111.1 . . ?
H9A O9 H9B 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.557
_refine_diff_density_min         -1.687
_refine_diff_density_rms         0.089

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 0.495 0.002 9895 2467 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 909521'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p110616f1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H12 Co9 Li3 N36 O54'
_chemical_formula_weight         2508.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   17.6972(11)
_cell_length_b                   17.6972(11)
_cell_length_c                   76.397(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     20721(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4228
_cell_measurement_theta_min      2.4318
_cell_measurement_theta_max      29.1686

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7416
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   CrysAlisPro

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24160
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4069
_reflns_number_gt                1990
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0726P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4069
_refine_ls_number_parameters     228
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1680
_refine_ls_wR_factor_gt          0.1475
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8611(5) 0.8353(4) 0.42061(6) 0.0616(15) Uani 1 1 d . . .
C2 C 0.8299(3) 0.8589(3) 0.43692(5) 0.0500(13) Uani 1 1 d . . .
C3 C 0.7563(4) 0.8219(3) 0.44737(5) 0.0512(13) Uani 1 1 d . . .
C4 C 0.6686(4) 0.7404(4) 0.44818(7) 0.0652(16) Uani 1 1 d . . .
C5 C 0.5694(4) 0.7395(5) 0.50545(9) 0.0809(19) Uani 1 1 d . . .
C6 C 0.6511(4) 0.7329(3) 0.50676(7) 0.0622(15) Uani 1 1 d . . .
C7 C 0.6884(3) 0.6963(4) 0.51686(7) 0.0631(15) Uani 1 1 d . . .
C8 C 0.6638(5) 0.6377(4) 0.53263(8) 0.0815(19) Uani 1 1 d . . .
Co1 Co 1.0000 1.0000 0.431197(12) 0.0460(3) Uani 1 3 d S . .
Co2 Co 0.67204(5) 0.83991(5) 0.477172(7) 0.0571(3) Uani 1 1 d U . .
Co3 Co 0.0000 0.0000 0.5000 0.0464(4) Uani 1 6 d S . .
Li1 Li 0.7012(11) 0.6667 0.4167 0.107(6) Uani 1 2 d S . .
N1 N 0.8841(3) 0.9364(3) 0.44389(5) 0.0484(10) Uani 1 1 d . . .
N2 N 0.8494(3) 0.9515(3) 0.45789(5) 0.0544(12) Uani 1 1 d . . .
N3 N 0.7717(3) 0.8823(3) 0.45981(4) 0.0491(10) Uani 1 1 d . . .
N4 N 0.7113(3) 0.7766(3) 0.49366(5) 0.0566(11) Uani 1 1 d U . .
N5 N 0.7791(3) 0.7663(3) 0.49552(6) 0.0667(13) Uani 1 1 d . . .
N6 N 0.7664(3) 0.7191(3) 0.50938(6) 0.0636(13) Uani 1 1 d . . .
O1 O 0.9375(3) 0.8930(2) 0.41612(4) 0.0615(10) Uani 1 1 d . . .
O2 O 0.8144(3) 0.7661(3) 0.41309(5) 0.0952(15) Uani 1 1 d . . .
O3 O 0.6470(3) 0.6822(3) 0.43692(5) 0.0907(14) Uani 1 1 d . . .
O4 O 0.6207(2) 0.7366(2) 0.46083(4) 0.0641(10) Uani 1 1 d . . .
O5 O 0.5662(2) 0.7817(3) 0.49250(5) 0.0793(12) Uani 1 1 d . . .
O6 O 0.5126(3) 0.7038(4) 0.51642(6) 0.129(2) Uani 1 1 d . . .
O7 O 0.5938(3) 0.6133(4) 0.53997(5) 0.128(2) Uani 1 1 d . . .
O8 O 0.7215(3) 0.6186(3) 0.53710(5) 0.0776(12) Uani 1 1 d . . .
O9 O 0.10991(19) 0.0516(2) 0.48445(3) 0.0469(8) Uani 1 1 d . . .
H9A H 0.1566 0.0913 0.4901 0.070 Uiso 1 1 d R . .
H9B H 0.1040 0.0774 0.4751 0.070 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.225(6) . ?
C1 O1 1.269(7) . ?
C1 C2 1.503(7) . ?
C2 N1 1.331(6) . ?
C2 C3 1.382(7) . ?
C3 N3 1.352(5) . ?
C3 C4 1.501(7) . ?
C4 O3 1.246(6) . ?
C4 O4 1.266(6) . ?
C5 O6 1.215(7) . ?
C5 O5 1.258(7) . ?
C5 C6 1.512(8) . ?
C6 C7 1.369(7) . ?
C6 N4 1.382(6) . ?
C7 N6 1.355(6) . ?
C7 C8 1.505(8) . ?
C8 O7 1.225(7) . ?
C8 O8 1.273(8) . ?
Co1 O1 2.010(3) . ?
Co1 O1 2.010(3) 3_675 ?
Co1 O1 2.010(3) 2_765 ?
Co1 N1 2.026(4) 3_675 ?
Co1 N1 2.026(4) 2_765 ?
Co1 N1 2.026(4) . ?
Co2 O5 2.002(4) . ?
Co2 O4 2.016(3) . ?
Co2 O8 2.016(4) 20_566 ?
Co2 N6 2.019(5) 20_566 ?
Co2 N4 2.025(5) . ?
Co2 N3 2.028(4) . ?
Co3 O9 2.062(3) . ?
Co3 O9 2.062(3) 21_556 ?
Co3 O9 2.062(3) 3 ?
Co3 O9 2.062(3) 2 ?
Co3 O9 2.062(3) 20_556 ?
Co3 O9 2.062(3) 19_556 ?
Li1 O3 1.911(11) . ?
Li1 O3 1.911(11) 10_565 ?
Li1 O2 1.913(12) . ?
Li1 O2 1.913(11) 10_565 ?
N1 N2 1.325(5) . ?
N2 N3 1.315(5) . ?
N4 N5 1.309(6) . ?
N5 N6 1.297(6) . ?
N6 Co2 2.019(5) 21_656 ?
O8 Co2 2.016(4) 21_656 ?
O9 H9A 0.8831 . ?
O9 H9B 0.8850 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 126.3(5) . . ?
O2 C1 C2 120.6(6) . . ?
O1 C1 C2 113.1(5) . . ?
N1 C2 C3 106.3(4) . . ?
N1 C2 C1 116.2(5) . . ?
C3 C2 C1 137.5(5) . . ?
N3 C3 C2 105.1(5) . . ?
N3 C3 C4 115.7(5) . . ?
C2 C3 C4 139.1(5) . . ?
O3 C4 O4 124.3(6) . . ?
O3 C4 C3 120.6(6) . . ?
O4 C4 C3 115.1(5) . . ?
O6 C5 O5 125.4(7) . . ?
O6 C5 C6 119.3(7) . . ?
O5 C5 C6 115.3(6) . . ?
C7 C6 N4 104.8(5) . . ?
C7 C6 C5 141.2(5) . . ?
N4 C6 C5 114.0(5) . . ?
N6 C7 C6 106.3(5) . . ?
N6 C7 C8 116.4(6) . . ?
C6 C7 C8 137.3(6) . . ?
O7 C8 O8 126.0(6) . . ?
O7 C8 C7 120.2(7) . . ?
O8 C8 C7 113.8(6) . . ?
O1 Co1 O1 90.40(14) . 3_675 ?
O1 Co1 O1 90.40(14) . 2_765 ?
O1 Co1 O1 90.40(14) 3_675 2_765 ?
O1 Co1 N1 170.21(15) . 3_675 ?
O1 Co1 N1 79.87(15) 3_675 3_675 ?
O1 Co1 N1 90.78(14) 2_765 3_675 ?
O1 Co1 N1 90.78(14) . 2_765 ?
O1 Co1 N1 170.20(16) 3_675 2_765 ?
O1 Co1 N1 79.87(15) 2_765 2_765 ?
N1 Co1 N1 99.00(13) 3_675 2_765 ?
O1 Co1 N1 79.87(15) . . ?
O1 Co1 N1 90.78(14) 3_675 . ?
O1 Co1 N1 170.20(15) 2_765 . ?
N1 Co1 N1 99.00(13) 3_675 . ?
N1 Co1 N1 99.00(13) 2_765 . ?
O5 Co2 O4 90.83(16) . . ?
O5 Co2 O8 91.23(18) . 20_566 ?
O4 Co2 O8 90.50(17) . 20_566 ?
O5 Co2 N6 91.63(16) . 20_566 ?
O4 Co2 N6 171.21(17) . 20_566 ?
O8 Co2 N6 81.01(19) 20_566 20_566 ?
O5 Co2 N4 80.96(18) . . ?
O4 Co2 N4 90.41(15) . . ?
O8 Co2 N4 172.16(16) 20_566 . ?
N6 Co2 N4 98.31(17) 20_566 . ?
O5 Co2 N3 171.79(17) . . ?
O4 Co2 N3 81.05(15) . . ?
O8 Co2 N3 90.02(15) 20_566 . ?
N6 Co2 N3 96.58(17) 20_566 . ?
N4 Co2 N3 97.82(16) . . ?
O9 Co3 O9 89.88(11) . 21_556 ?
O9 Co3 O9 90.12(11) . 3 ?
O9 Co3 O9 180.00(17) 21_556 3 ?
O9 Co3 O9 90.12(11) . 2 ?
O9 Co3 O9 89.88(11) 21_556 2 ?
O9 Co3 O9 90.12(11) 3 2 ?
O9 Co3 O9 89.88(11) . 20_556 ?
O9 Co3 O9 90.12(11) 21_556 20_556 ?
O9 Co3 O9 89.88(11) 3 20_556 ?
O9 Co3 O9 180.00(12) 2 20_556 ?
O9 Co3 O9 179.996(1) . 19_556 ?
O9 Co3 O9 90.12(11) 21_556 19_556 ?
O9 Co3 O9 89.88(11) 3 19_556 ?
O9 Co3 O9 89.88(11) 2 19_556 ?
O9 Co3 O9 90.12(11) 20_556 19_556 ?
O3 Li1 O3 110.0(10) . 10_565 ?
O3 Li1 O2 110.69(17) . . ?
O3 Li1 O2 108.69(18) 10_565 . ?
O3 Li1 O2 108.69(18) . 10_565 ?
O3 Li1 O2 110.70(17) 10_565 10_565 ?
O2 Li1 O2 108.1(10) . 10_565 ?
N2 N1 C2 111.3(4) . . ?
N2 N1 Co1 135.8(3) . . ?
C2 N1 Co1 112.9(3) . . ?
N3 N2 N1 106.0(4) . . ?
N2 N3 C3 111.3(4) . . ?
N2 N3 Co2 136.8(3) . . ?
C3 N3 Co2 111.9(4) . . ?
N5 N4 C6 110.3(5) . . ?
N5 N4 Co2 137.4(4) . . ?
C6 N4 Co2 112.3(4) . . ?
N6 N5 N4 107.5(4) . . ?
N5 N6 C7 111.1(5) . . ?
N5 N6 Co2 137.0(4) . 21_656 ?
C7 N6 Co2 111.9(4) . 21_656 ?
C1 O1 Co1 117.8(3) . . ?
C1 O2 Li1 136.5(5) . . ?
C4 O3 Li1 135.2(5) . . ?
C4 O4 Co2 116.1(3) . . ?
C5 O5 Co2 117.2(4) . . ?
C8 O8 Co2 116.8(4) . 21_656 ?
Co3 O9 H9A 111.8 . . ?
Co3 O9 H9B 111.5 . . ?
H9A O9 H9B 106.9 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.072
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 0.491 0.002 10737 3256 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 974803'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p131128b1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H4 Co8 K5 N36 O51'
_chemical_formula_weight         2567.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           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                   28.9159(13)
_cell_length_b                   18.0006(12)
_cell_length_c                   28.5482(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.501(5)
_cell_angle_gamma                90.00
_cell_volume                     13918.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    126.1(3)
_cell_measurement_reflns_used    5067
_cell_measurement_theta_min      3.5040
_cell_measurement_theta_max      25.5140

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5052
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   CRYSALISPRO

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      126.1(3)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26298
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.1074
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.01
_reflns_number_total             12247
_reflns_number_gt                6446
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1338P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12247
_refine_ls_number_parameters     673
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.2515
_refine_ls_wR_factor_gt          0.2270
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6526(3) 0.9455(5) 0.6403(3) 0.060(2) Uani 1 1 d . . .
C2 C 0.6375(2) 0.9066(4) 0.5917(3) 0.0435(17) Uani 1 1 d . . .
C3 C 0.6099(2) 0.9229(4) 0.5410(3) 0.0422(17) Uani 1 1 d . . .
C4 C 0.5792(3) 0.9841(5) 0.5119(4) 0.067(2) Uani 1 1 d . . .
C5 C 0.5619(3) 0.9420(6) 0.3479(3) 0.065(2) Uani 1 1 d . . .
C6 C 0.6165(3) 0.9475(5) 0.3766(3) 0.057(2) Uani 1 1 d . . .
C7 C 0.6577(3) 0.9753(4) 0.3692(3) 0.0501(19) Uani 1 1 d . . .
C8 C 0.6699(3) 1.0141(6) 0.3287(3) 0.076(3) Uani 1 1 d . . .
C9 C 0.5074(2) 0.7647(6) 0.4363(3) 0.061(2) Uani 1 1 d . . .
C10 C 0.5444(2) 0.7284(5) 0.4188(3) 0.0483(19) Uani 1 1 d . . .
C11 C 0.5534(2) 0.6599(5) 0.4024(3) 0.0492(19) Uani 1 1 d . . .
C12 C 0.5301(3) 0.5860(6) 0.3912(3) 0.061(2) Uani 1 1 d . . .
C13 C 0.6079(3) 0.6110(5) 0.2714(3) 0.063(2) Uani 1 1 d . . .
C14 C 0.6596(2) 0.6289(4) 0.3023(2) 0.0471(18) Uani 1 1 d . . .
C15 C 0.7008(2) 0.6593(4) 0.2960(2) 0.0478(18) Uani 1 1 d . . .
C16 C 0.7155(3) 0.6918(5) 0.2548(3) 0.0499(19) Uani 1 1 d . . .
C17 C 0.6583(4) 0.4240(7) 0.3909(5) 0.106(4) Uani 1 1 d . . .
C18 C 0.6719(3) 0.4632(5) 0.4403(4) 0.071(3) Uani 1 1 d . . .
C19 C 0.6997(3) 0.4460(5) 0.4927(4) 0.072(3) Uani 1 1 d . . .
C20 C 0.7289(5) 0.3825(6) 0.5241(5) 0.098(4) Uani 1 1 d . . .
C21 C 0.6578(2) 0.5075(5) 0.6223(3) 0.051(2) Uani 1 1 d . . .
C22 C 0.6776(2) 0.5818(5) 0.6276(3) 0.0479(19) Uani 1 1 d . . .
C23 C 0.6681(2) 0.6533(5) 0.6430(2) 0.0465(19) Uani 1 1 d . . .
C24 C 0.6308(3) 0.6899(6) 0.6602(3) 0.069(3) Uani 1 1 d . . .
Co1 Co 0.57713(3) 0.87533(6) 0.44150(3) 0.0461(3) Uani 1 1 d . . .
Co2 Co 0.80193(3) 0.69727(6) 0.34064(3) 0.0410(3) Uani 1 1 d U . .
Co3 Co 0.61808(3) 0.57035(6) 0.37075(4) 0.0482(3) Uani 1 1 d U . .
Co4 Co 0.73929(3) 0.49775(6) 0.59001(4) 0.0506(3) Uani 1 1 d U . .
K1 K 0.44902(11) 0.9298(2) 0.38365(11) 0.0588(9) Uani 0.50 1 d PU . .
K2 K 0.40220(6) 0.65778(12) 0.36068(6) 0.0646(6) Uani 1 1 d . . .
K3 K 0.44260(7) 0.47297(13) 0.31831(7) 0.0729(6) Uani 1 1 d . . .
N1 N 0.65637(18) 0.8382(3) 0.5909(2) 0.0431(14) Uani 1 1 d . . .
N2 N 0.6422(2) 0.8123(4) 0.5450(2) 0.0500(16) Uani 1 1 d . . .
N3 N 0.61332(19) 0.8637(3) 0.5140(2) 0.0457(15) Uani 1 1 d . . .
N4 N 0.6322(2) 0.9195(3) 0.4225(2) 0.0500(16) Uani 1 1 d . . .
N5 N 0.6803(2) 0.9301(4) 0.4442(2) 0.0599(19) Uani 1 1 d . . .
N6 N 0.6965(2) 0.9625(4) 0.4115(2) 0.0541(17) Uani 1 1 d . . .
N7 N 0.58249(18) 0.7715(4) 0.4203(2) 0.0481(15) Uani 1 1 d . . .
N8 N 0.61324(19) 0.7345(4) 0.4028(2) 0.0584(19) Uani 1 1 d . . .
N9 N 0.59629(18) 0.6650(4) 0.3924(2) 0.0480(16) Uani 1 1 d . . .
N10 N 0.67281(18) 0.6120(3) 0.3506(2) 0.0406(12) Uani 1 1 d U . .
N11 N 0.7199(2) 0.6301(4) 0.3741(2) 0.0529(16) Uani 1 1 d . . .
N12 N 0.73589(17) 0.6590(3) 0.34060(19) 0.0383(13) Uani 1 1 d U . .
N13 N 0.6581(2) 0.5341(4) 0.4400(2) 0.0495(14) Uani 1 1 d U . .
N14 N 0.6743(2) 0.5623(4) 0.4851(3) 0.0602(18) Uani 1 1 d . . .
N15 N 0.7000(2) 0.5088(4) 0.5166(2) 0.0545(16) Uani 1 1 d U . .
N16 N 0.71853(19) 0.5906(4) 0.6154(2) 0.0476(16) Uani 1 1 d . . .
N17 N 0.73418(18) 0.6608(4) 0.6227(2) 0.0498(16) Uani 1 1 d . . .
N18 N 0.70411(17) 0.6976(4) 0.63943(18) 0.0415(15) Uani 1 1 d . . .
O1 O 0.6404(2) 1.0082(4) 0.6455(3) 0.100(2) Uani 1 1 d . . .
O2 O 0.67906(18) 0.9033(3) 0.67678(19) 0.0562(14) Uani 1 1 d . . .
O3 O 0.5726(3) 1.0429(4) 0.5316(2) 0.092(2) Uani 1 1 d . . .
O4 O 0.56165(17) 0.9729(3) 0.46474(19) 0.0560(14) Uani 1 1 d . . .
O5 O 0.53870(18) 0.9075(4) 0.37194(19) 0.0650(16) Uani 1 1 d . . .
O6 O 0.5429(2) 0.9686(5) 0.3063(2) 0.101(3) Uani 1 1 d . . .
O7 O 0.71593(19) 1.0303(3) 0.34043(18) 0.0665(16) Uani 1 1 d . . .
O8 O 0.6381(2) 1.0282(5) 0.2874(2) 0.110(3) Uani 1 1 d . . .
O9 O 0.51555(17) 0.8317(4) 0.4483(2) 0.0591(14) Uani 1 1 d . . .
O10 O 0.47240(19) 0.7274(4) 0.4418(2) 0.089(2) Uani 1 1 d . . .
O11 O 0.48886(17) 0.5742(4) 0.3955(2) 0.0786(19) Uani 1 1 d . . .
O12 O 0.55443(19) 0.5352(3) 0.37782(19) 0.0596(14) Uani 1 1 d . . .
O13 O 0.58156(17) 0.5890(3) 0.29766(17) 0.0577(14) Uani 1 1 d . . .
O14 O 0.59166(19) 0.6135(4) 0.22566(17) 0.0711(17) Uani 1 1 d . . .
O15 O 0.68582(19) 0.6973(4) 0.21145(18) 0.0757(18) Uani 1 1 d . . .
O16 O 0.75998(16) 0.7137(3) 0.26849(16) 0.0518(13) Uani 1 1 d . . .
O17 O 0.6329(2) 0.4670(4) 0.3543(3) 0.0806(19) Uani 1 1 d . . .
O18 O 0.6677(4) 0.3590(5) 0.3883(4) 0.151(4) Uani 1 1 d . . .
O19 O 0.7271(5) 0.3213(5) 0.5029(4) 0.185(5) Uani 1 1 d . . .
O20 O 0.7497(2) 0.3980(4) 0.5670(3) 0.0758(18) Uani 1 1 d . . .
O21 O 0.68044(17) 0.4597(3) 0.60382(19) 0.0576(14) Uani 1 1 d . . .
O22 O 0.62112(19) 0.4923(4) 0.6341(2) 0.0757(18) Uani 1 1 d . . .
O23 O 0.5939(2) 0.6565(4) 0.6608(3) 0.109(3) Uani 1 1 d . . .
O24 O 0.63916(16) 0.7571(4) 0.67029(19) 0.0566(14) Uani 1 1 d . . .
O25 O 0.5000 0.5007(5) 0.2500 0.068(2) Uani 1 2 d S . .
O26 O 0.4430(2) 0.9829(6) 0.2917(3) 0.141(4) Uani 1 1 d . . .
H26A H 0.4711 0.9727 0.2846 0.211 Uiso 1 1 d R . .
H26B H 0.4384 1.0337 0.2891 0.211 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.209(10) . ?
C1 O2 1.300(10) . ?
C1 C2 1.476(10) . ?
C2 N1 1.350(8) . ?
C2 C3 1.417(10) . ?
C3 N3 1.341(8) . ?
C3 C4 1.475(11) . ?
C4 O3 1.244(10) . ?
C4 O4 1.278(10) . ?
C5 O6 1.217(9) . ?
C5 O5 1.277(10) . ?
C5 C6 1.507(10) . ?
C6 N4 1.326(9) . ?
C6 C7 1.373(10) . ?
C7 N6 1.349(8) . ?
C7 C8 1.495(12) . ?
C8 O8 1.240(9) . ?
C8 O7 1.287(9) . ?
C9 O9 1.255(10) . ?
C9 O10 1.267(9) . ?
C9 C10 1.481(11) . ?
C9 K1 3.488(10) . ?
C10 N7 1.337(8) . ?
C10 C11 1.377(11) . ?
C11 N9 1.370(8) . ?
C11 C12 1.474(12) . ?
C12 O11 1.259(8) . ?
C12 O12 1.290(10) . ?
C12 K3 3.344(8) . ?
C13 O14 1.225(8) . ?
C13 O13 1.303(9) . ?
C13 C14 1.480(10) . ?
C13 K3 3.500(9) 2_655 ?
C14 N10 1.329(8) . ?
C14 C15 1.381(10) . ?
C15 N12 1.321(8) . ?
C15 C16 1.501(10) . ?
C16 O15 1.239(8) . ?
C16 O16 1.268(8) . ?
C17 O18 1.211(12) . ?
C17 O17 1.300(13) . ?
C17 C18 1.500(14) . ?
C18 N13 1.337(10) . ?
C18 C19 1.462(13) . ?
C19 N15 1.320(9) . ?
C19 C20 1.514(15) . ?
C20 O20 1.193(13) . ?
C20 O19 1.250(13) . ?
C21 O22 1.249(8) . ?
C21 O21 1.301(9) . ?
C21 C22 1.441(10) . ?
C22 N16 1.356(8) . ?
C22 C23 1.417(10) . ?
C23 N18 1.342(8) . ?
C23 C24 1.487(11) . ?
C24 O23 1.230(9) . ?
C24 O24 1.248(11) . ?
Co1 N3 1.976(6) . ?
Co1 O4 1.984(5) . ?
Co1 O5 1.992(5) . ?
Co1 N7 1.987(7) . ?
Co1 O9 2.017(5) . ?
Co1 N4 2.017(6) . ?
Co1 K1 3.623(3) . ?
Co2 N18 2.001(6) 7_666 ?
Co2 O2 2.004(5) 7_666 ?
Co2 N1 2.007(6) 7_666 ?
Co2 O24 2.011(5) 7_666 ?
Co2 O16 2.013(4) . ?
Co2 N12 2.030(5) . ?
Co3 N9 1.988(7) . ?
Co3 O17 2.002(6) . ?
Co3 O13 2.010(5) . ?
Co3 N10 2.009(5) . ?
Co3 O12 2.022(5) . ?
Co3 N13 2.017(6) . ?
Co4 O20 1.971(7) . ?
Co4 N16 1.996(7) . ?
Co4 O21 1.998(5) . ?
Co4 N15 2.013(6) . ?
Co4 N6 2.005(7) 7_666 ?
Co4 O7 2.019(5) 7_666 ?
K1 O1 2.667(7) 5_676 ?
K1 O3 2.746(7) 5_676 ?
K1 O26 2.741(8) . ?
K1 O5 2.758(6) . ?
K1 O9 2.781(6) . ?
K1 O4 3.360(6) . ?
K2 O14 2.655(5) 2_655 ?
K2 O15 2.748(5) 2_655 ?
K2 O10 2.786(6) . ?
K2 O11 2.791(6) . ?
K2 O22 2.800(7) 5_666 ?
K2 K3 3.858(3) . ?
K3 O23 2.710(7) 5_666 ?
K3 O22 2.718(5) 5_666 ?
K3 O11 2.811(7) . ?
K3 O14 2.844(6) 2_655 ?
K3 O25 3.012(2) . ?
K3 O12 3.279(5) . ?
K3 C13 3.500(9) 2_655 ?
N1 N2 1.315(7) . ?
N1 Co2 2.007(6) 7_666 ?
N2 N3 1.348(8) . ?
N4 N5 1.324(8) . ?
N5 N6 1.316(9) . ?
N6 Co4 2.005(7) 7_666 ?
N7 N8 1.341(8) . ?
N8 N9 1.339(9) . ?
N10 N11 1.331(8) . ?
N11 N12 1.306(7) . ?
N13 N14 1.310(8) . ?
N14 N15 1.350(9) . ?
N16 N17 1.334(9) . ?
N17 N18 1.309(8) . ?
N18 Co2 2.001(6) 7_666 ?
O1 K1 2.667(7) 5_676 ?
O2 Co2 2.004(5) 7_666 ?
O3 K1 2.746(7) 5_676 ?
O7 Co4 2.018(5) 7_666 ?
O14 K2 2.655(5) 2_655 ?
O14 K3 2.844(6) 2_655 ?
O15 K2 2.748(5) 2_655 ?
O22 K3 2.718(5) 5_666 ?
O22 K2 2.800(7) 5_666 ?
O23 K3 2.710(7) 5_666 ?
O24 Co2 2.011(5) 7_666 ?
O25 K3 3.012(2) 2_655 ?
O26 H26A 0.9231 . ?
O26 H26B 0.9223 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 124.2(8) . . ?
O1 C1 C2 123.8(9) . . ?
O2 C1 C2 112.0(8) . . ?
N1 C2 C3 105.0(6) . . ?
N1 C2 C1 117.3(7) . . ?
C3 C2 C1 137.4(7) . . ?
N3 C3 C2 107.1(6) . . ?
N3 C3 C4 114.9(7) . . ?
C2 C3 C4 138.0(7) . . ?
O3 C4 O4 122.9(9) . . ?
O3 C4 C3 122.5(8) . . ?
O4 C4 C3 114.5(7) . . ?
O6 C5 O5 124.9(7) . . ?
O6 C5 C6 122.2(9) . . ?
O5 C5 C6 112.8(7) . . ?
N4 C6 C7 106.0(6) . . ?
N4 C6 C5 116.2(7) . . ?
C7 C6 C5 137.8(7) . . ?
N6 C7 C6 107.1(7) . . ?
N6 C7 C8 115.1(7) . . ?
C6 C7 C8 137.8(6) . . ?
O8 C8 O7 123.7(9) . . ?
O8 C8 C7 122.3(8) . . ?
O7 C8 C7 114.1(7) . . ?
O9 C9 O10 123.8(8) . . ?
O9 C9 C10 115.3(7) . . ?
O10 C9 C10 120.7(9) . . ?
O9 C9 K1 46.7(4) . . ?
O10 C9 K1 102.6(5) . . ?
C10 C9 K1 121.9(5) . . ?
N7 C10 C11 106.1(6) . . ?
N7 C10 C9 114.7(8) . . ?
C11 C10 C9 139.1(7) . . ?
N9 C11 C10 107.8(6) . . ?
N9 C11 C12 113.2(7) . . ?
C10 C11 C12 139.0(6) . . ?
O11 C12 O12 122.8(9) . . ?
O11 C12 C11 120.5(9) . . ?
O12 C12 C11 116.6(6) . . ?
O11 C12 K3 54.7(4) . . ?
O12 C12 K3 75.9(4) . . ?
C11 C12 K3 150.8(5) . . ?
O14 C13 O13 122.8(7) . . ?
O14 C13 C14 123.9(7) . . ?
O13 C13 C14 113.3(6) . . ?
O14 C13 K3 48.7(5) . 2_655 ?
O13 C13 K3 91.5(5) . 2_655 ?
C14 C13 K3 131.8(5) . 2_655 ?
N10 C14 C15 106.2(6) . . ?
N10 C14 C13 115.6(6) . . ?
C15 C14 C13 138.2(6) . . ?
N12 C15 C14 106.1(6) . . ?
N12 C15 C16 115.1(6) . . ?
C14 C15 C16 138.7(6) . . ?
O15 C16 O16 123.8(7) . . ?
O15 C16 C15 121.7(6) . . ?
O16 C16 C15 114.5(6) . . ?
O18 C17 O17 127.1(10) . . ?
O18 C17 C18 121.3(12) . . ?
O17 C17 C18 111.4(9) . . ?
N13 C18 C19 105.3(8) . . ?
N13 C18 C17 117.6(9) . . ?
C19 C18 C17 137.0(9) . . ?
N15 C19 C18 104.5(8) . . ?
N15 C19 C20 116.0(9) . . ?
C18 C19 C20 139.4(9) . . ?
O20 C20 O19 128.6(12) . . ?
O20 C20 C19 114.1(10) . . ?
O19 C20 C19 117.3(12) . . ?
O22 C21 O21 124.0(7) . . ?
O22 C21 C22 121.3(7) . . ?
O21 C21 C22 114.7(6) . . ?
N16 C22 C23 104.7(6) . . ?
N16 C22 C21 115.6(7) . . ?
C23 C22 C21 139.6(6) . . ?
N18 C23 C22 106.1(6) . . ?
N18 C23 C24 115.6(7) . . ?
C22 C23 C24 138.2(7) . . ?
O23 C24 O24 124.7(8) . . ?
O23 C24 C23 121.4(9) . . ?
O24 C24 C23 113.7(7) . . ?
N3 Co1 O4 80.9(2) . . ?
N3 Co1 O5 168.8(3) . . ?
O4 Co1 O5 87.9(2) . . ?
N3 Co1 N7 98.6(2) . . ?
O4 Co1 N7 170.3(2) . . ?
O5 Co1 N7 92.6(2) . . ?
N3 Co1 O9 91.1(2) . . ?
O4 Co1 O9 90.1(2) . . ?
O5 Co1 O9 90.3(2) . . ?
N7 Co1 O9 80.2(2) . . ?
N3 Co1 N4 98.3(2) . . ?
O4 Co1 N4 91.9(2) . . ?
O5 Co1 N4 80.5(2) . . ?
N7 Co1 N4 97.8(2) . . ?
O9 Co1 N4 170.5(2) . . ?
N3 Co1 K1 126.02(16) . . ?
O4 Co1 K1 66.32(15) . . ?
O5 Co1 K1 48.90(17) . . ?
N7 Co1 K1 106.99(16) . . ?
O9 Co1 K1 49.67(17) . . ?
N4 Co1 K1 123.24(16) . . ?
N18 Co2 O2 169.5(2) 7_666 7_666 ?
N18 Co2 N1 96.1(2) 7_666 7_666 ?
O2 Co2 N1 80.3(2) 7_666 7_666 ?
N18 Co2 O24 79.7(2) 7_666 7_666 ?
O2 Co2 O24 90.5(2) 7_666 7_666 ?
N1 Co2 O24 91.6(2) 7_666 7_666 ?
N18 Co2 O16 94.1(2) 7_666 . ?
O2 Co2 O16 89.9(2) 7_666 . ?
N1 Co2 O16 169.8(2) 7_666 . ?
O24 Co2 O16 91.2(2) 7_666 . ?
N18 Co2 N12 98.4(2) 7_666 . ?
O2 Co2 N12 91.9(2) 7_666 . ?
N1 Co2 N12 97.9(2) 7_666 . ?
O24 Co2 N12 170.5(2) 7_666 . ?
O16 Co2 N12 79.6(2) . . ?
N9 Co3 O17 170.6(3) . . ?
N9 Co3 O13 94.1(2) . . ?
O17 Co3 O13 89.4(3) . . ?
N9 Co3 N10 97.8(2) . . ?
O17 Co3 N10 91.4(3) . . ?
O13 Co3 N10 79.6(2) . . ?
N9 Co3 O12 80.7(2) . . ?
O17 Co3 O12 90.6(3) . . ?
O13 Co3 O12 89.4(2) . . ?
N10 Co3 O12 168.9(2) . . ?
N9 Co3 N13 96.2(2) . . ?
O17 Co3 N13 80.4(3) . . ?
O13 Co3 N13 169.7(3) . . ?
N10 Co3 N13 99.3(2) . . ?
O12 Co3 N13 91.8(2) . . ?
O20 Co4 N16 169.9(3) . . ?
O20 Co4 O21 89.6(2) . . ?
N16 Co4 O21 80.3(2) . . ?
O20 Co4 N15 80.7(3) . . ?
N16 Co4 N15 99.4(2) . . ?
O21 Co4 N15 91.7(2) . . ?
O20 Co4 N6 93.9(3) . 7_666 ?
N16 Co4 N6 96.1(3) . 7_666 ?
O21 Co4 N6 170.5(2) . 7_666 ?
N15 Co4 N6 97.5(2) . 7_666 ?
O20 Co4 O7 88.9(3) . 7_666 ?
N16 Co4 O7 91.4(2) . 7_666 ?
O21 Co4 O7 91.0(2) . 7_666 ?
N15 Co4 O7 169.2(3) . 7_666 ?
N6 Co4 O7 80.3(2) 7_666 7_666 ?
O1 K1 O3 72.9(2) 5_676 5_676 ?
O1 K1 O26 79.9(3) 5_676 . ?
O3 K1 O26 145.4(3) 5_676 . ?
O1 K1 O5 150.8(3) 5_676 . ?
O3 K1 O5 130.3(2) 5_676 . ?
O26 K1 O5 71.5(2) . . ?
O1 K1 O9 147.4(3) 5_676 . ?
O3 K1 O9 81.18(19) 5_676 . ?
O26 K1 O9 130.9(2) . . ?
O5 K1 O9 61.76(17) . . ?
O1 K1 O4 135.9(2) 5_676 . ?
O3 K1 O4 79.42(19) 5_676 . ?
O26 K1 O4 107.5(2) . . ?
O5 K1 O4 52.52(15) . . ?
O9 K1 O4 53.92(16) . . ?
O1 K1 C9 139.6(3) 5_676 . ?
O3 K1 C9 89.9(2) 5_676 . ?
O26 K1 C9 124.7(3) . . ?
O5 K1 C9 66.08(19) . . ?
O9 K1 C9 19.18(15) . . ?
O4 K1 C9 72.20(17) . . ?
O1 K1 Co1 168.53(19) 5_676 . ?
O3 K1 Co1 99.12(17) 5_676 . ?
O26 K1 Co1 104.06(17) . . ?
O5 K1 Co1 32.97(11) . . ?
O9 K1 Co1 33.55(11) . . ?
O4 K1 Co1 32.73(9) . . ?
C9 K1 Co1 46.36(13) . . ?
O14 K2 O15 74.19(16) 2_655 2_655 ?
O14 K2 O10 129.82(18) 2_655 . ?
O15 K2 O10 136.1(2) 2_655 . ?
O14 K2 O11 79.94(18) 2_655 . ?
O15 K2 O11 152.49(19) 2_655 . ?
O10 K2 O11 69.2(2) . . ?
O14 K2 O22 81.7(2) 2_655 5_666 ?
O15 K2 O22 96.46(19) 2_655 5_666 ?
O10 K2 O22 120.6(2) . 5_666 ?
O11 K2 O22 70.37(17) . 5_666 ?
O14 K2 K3 47.48(14) 2_655 . ?
O15 K2 K3 106.91(14) 2_655 . ?
O10 K2 K3 115.86(16) . . ?
O11 K2 K3 46.69(14) . . ?
O22 K2 K3 44.77(11) 5_666 . ?
O23 K3 O22 72.73(19) 5_666 5_666 ?
O23 K3 O11 120.0(2) 5_666 . ?
O22 K3 O11 71.25(17) 5_666 . ?
O23 K3 O14 139.4(2) 5_666 2_655 ?
O22 K3 O14 79.83(18) 5_666 2_655 ?
O11 K3 O14 76.46(18) . 2_655 ?
O23 K3 O25 129.1(2) 5_666 . ?
O22 K3 O25 155.4(2) 5_666 . ?
O11 K3 O25 100.45(17) . . ?
O14 K3 O25 75.68(18) 2_655 . ?
O23 K3 O12 124.7(2) 5_666 . ?
O22 K3 O12 112.37(17) 5_666 . ?
O11 K3 O12 42.27(15) . . ?
O14 K3 O12 93.01(16) 2_655 . ?
O25 K3 O12 67.16(11) . . ?
O23 K3 C12 130.9(2) 5_666 . ?
O22 K3 C12 92.7(2) 5_666 . ?
O11 K3 C12 21.45(18) . . ?
O14 K3 C12 78.7(2) 2_655 . ?
O25 K3 C12 80.41(17) . . ?
O12 K3 C12 22.44(16) . . ?
O23 K3 C13 132.6(2) 5_666 2_655 ?
O22 K3 C13 91.16(19) 5_666 2_655 ?
O11 K3 C13 94.3(2) . 2_655 ?
O14 K3 C13 18.87(17) 2_655 2_655 ?
O25 K3 C13 65.92(17) . 2_655 ?
O12 K3 C13 102.69(16) . 2_655 ?
C12 K3 C13 93.1(2) . 2_655 ?
O23 K3 K2 119.23(15) 5_666 . ?
O22 K3 K2 46.52(14) 5_666 . ?
O11 K3 K2 46.25(12) . . ?
O14 K3 K2 43.48(11) 2_655 . ?
O25 K3 K2 110.87(17) . . ?
O12 K3 K2 83.97(12) . . ?
C12 K3 K2 61.74(17) . . ?
C13 K3 K2 61.49(15) 2_655 . ?
N2 N1 C2 110.6(6) . . ?
N2 N1 Co2 136.9(5) . 7_666 ?
C2 N1 Co2 112.5(5) . 7_666 ?
N1 N2 N3 108.5(6) . . ?
C3 N3 N2 108.7(6) . . ?
C3 N3 Co1 113.6(5) . . ?
N2 N3 Co1 137.7(5) . . ?
N5 N4 C6 110.3(7) . . ?
N5 N4 Co1 136.9(5) . . ?
C6 N4 Co1 112.8(5) . . ?
N6 N5 N4 107.9(5) . . ?
N5 N6 C7 108.6(6) . . ?
N5 N6 Co4 137.3(4) . 7_666 ?
C7 N6 Co4 114.0(6) . 7_666 ?
C10 N7 N8 110.3(7) . . ?
C10 N7 Co1 113.9(5) . . ?
N8 N7 Co1 135.5(5) . . ?
N9 N8 N7 108.0(5) . . ?
N8 N9 C11 107.7(6) . . ?
N8 N9 Co3 137.6(5) . . ?
C11 N9 Co3 114.6(5) . . ?
C14 N10 N11 109.8(5) . . ?
C14 N10 Co3 114.4(4) . . ?
N11 N10 Co3 135.8(4) . . ?
N12 N11 N10 106.9(5) . . ?
N11 N12 C15 111.0(5) . . ?
N11 N12 Co2 135.1(4) . . ?
C15 N12 Co2 113.8(4) . . ?
N14 N13 C18 111.2(7) . . ?
N14 N13 Co3 136.3(5) . . ?
C18 N13 Co3 112.5(6) . . ?
N13 N14 N15 107.6(6) . . ?
C19 N15 N14 111.4(7) . . ?
C19 N15 Co4 110.7(7) . . ?
N14 N15 Co4 137.9(5) . . ?
N17 N16 C22 110.4(6) . . ?
N17 N16 Co4 136.2(4) . . ?
C22 N16 Co4 113.3(6) . . ?
N18 N17 N16 107.7(5) . . ?
N17 N18 C23 111.0(6) . . ?
N17 N18 Co2 135.8(5) . 7_666 ?
C23 N18 Co2 113.2(5) . 7_666 ?
C1 O1 K1 130.3(6) . 5_676 ?
C1 O2 Co2 117.6(5) . 7_666 ?
C4 O3 K1 132.0(6) . 5_676 ?
C4 O4 Co1 116.1(5) . . ?
C4 O4 K1 134.0(5) . . ?
Co1 O4 K1 80.95(18) . . ?
C5 O5 Co1 117.6(4) . . ?
C5 O5 K1 133.4(5) . . ?
Co1 O5 K1 98.1(2) . . ?
C8 O7 Co4 116.6(5) . 7_666 ?
C9 O9 Co1 115.9(5) . . ?
C9 O9 K1 114.1(5) . . ?
Co1 O9 K1 96.8(2) . . ?
C9 O10 K2 121.0(5) . . ?
C12 O11 K2 129.6(6) . . ?
C12 O11 K3 103.8(6) . . ?
K2 O11 K3 87.06(15) . . ?
C12 O12 Co3 114.7(5) . . ?
C12 O12 K3 81.6(4) . . ?
Co3 O12 K3 145.3(2) . . ?
C13 O13 Co3 116.6(4) . . ?
C13 O14 K2 151.2(5) . 2_655 ?
C13 O14 K3 112.5(6) . 2_655 ?
K2 O14 K3 89.05(16) 2_655 2_655 ?
C16 O15 K2 149.8(5) . 2_655 ?
C16 O16 Co2 116.9(4) . . ?
C17 O17 Co3 118.1(6) . . ?
C20 O20 Co4 118.3(7) . . ?
C21 O21 Co4 116.0(5) . . ?
C21 O22 K3 150.6(6) . 5_666 ?
C21 O22 K2 118.0(5) . 5_666 ?
K3 O22 K2 88.70(16) 5_666 5_666 ?
C24 O23 K3 146.2(7) . 5_666 ?
C24 O24 Co2 117.7(5) . 7_666 ?
K3 O25 K3 160.9(3) 2_655 . ?
K1 O26 H26A 112.0 . . ?
K1 O26 H26B 112.4 . . ?
H26A O26 H26B 106.9 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.350
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.111


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 0.000 -0.008 6231 1575 ' '
2 0.250 0.750 0.000 84 25 ' '
3 0.750 0.250 0.000 84 25 ' '
4 0.250 0.250 0.500 84 25 ' '
5 0.750 0.750 0.500 84 25 ' '
_platon_squeeze_details          
;
;


_database_code_depnum_ccdc_archive 'CCDC 974802'
