# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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 1046771'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H46 Co3 N6 O14'
_chemical_formula_weight         1251.82

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

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 c'

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

_cell_length_a                   38.012(7)
_cell_length_b                   38.012(7)
_cell_length_c                   29.603(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     37043(18)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14780
_cell_measurement_theta_min      2.1371
_cell_measurement_theta_max      24.8920

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11538
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            89623
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         24.98
_reflns_number_total             7214
_reflns_number_gt                5541
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1049P)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         7214
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1831
_refine_ls_wR_factor_gt          0.1647
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.3333 0.149889(18) -0.0833 0.0317(2) Uani 1 2 d S . .
Co3 Co 0.233287(15) 0.107416(16) -0.047448(17) 0.03494(18) Uani 1 1 d . . .
O3 O 0.24285(8) 0.08148(9) 0.01165(9) 0.0511(7) Uani 1 1 d . . .
O4 O 0.29570(8) 0.13040(8) -0.02285(8) 0.0404(6) Uani 1 1 d . . .
O7 O 0.23624(10) 0.15601(10) -0.00576(11) 0.0634(9) Uani 1 1 d . . .
O1 O 0.49771(9) 0.10114(8) 0.24473(10) 0.0536(8) Uani 1 1 d . . .
O6 O 0.42890(9) 0.24002(9) -0.06780(11) 0.0589(8) Uani 1 1 d . . .
O5 O 0.36367(9) 0.20459(9) -0.04901(10) 0.0594(9) Uani 1 1 d . . .
O2 O 0.46199(11) 0.03555(9) 0.22508(11) 0.0668(10) Uani 1 1 d . . .
N2 N 0.02244(9) 0.04167(10) -0.05715(13) 0.0487(9) Uani 1 1 d . . .
N1 N 0.16931(10) 0.07812(10) -0.04889(12) 0.0443(8) Uani 1 1 d . . .
N3 N 0.26866(14) 0.22520(14) 0.00060(17) 0.0819(14) Uani 1 1 d . . .
C13 C 0.37467(13) 0.12688(14) 0.07630(14) 0.0525(11) Uani 1 1 d . . .
H13 H 0.4021 0.1463 0.0769 0.063 Uiso 1 1 calc R . .
C27 C 0.03951(12) 0.01835(11) -0.05707(15) 0.0452(10) Uani 1 1 d . . .
C24 C 0.08476(11) 0.03903(11) -0.05522(15) 0.0437(10) Uani 1 1 d . . .
C5 C 0.38709(13) 0.08973(13) 0.13882(14) 0.0471(10) Uani 1 1 d . . .
C12 C 0.34939(12) 0.13033(13) 0.04462(14) 0.0476(10) Uani 1 1 d . . .
H12 H 0.3602 0.1516 0.0240 0.057 Uiso 1 1 calc R . .
C16 C 0.40663(13) 0.26410(12) -0.00755(14) 0.0482(10) Uani 1 1 d . . .
C2 C 0.44008(13) 0.07859(13) 0.19582(13) 0.0444(10) Uani 1 1 d . . .
C11 C 0.30805(12) 0.10208(13) 0.04379(13) 0.0443(10) Uani 1 1 d . . .
C1 C 0.46927(13) 0.07126(13) 0.22390(14) 0.0457(10) Uani 1 1 d . . .
C23 C 0.10491(12) 0.01742(13) -0.05217(18) 0.0606(13) Uani 1 1 d . . .
H23 H 0.0904 -0.0108 -0.0520 0.073 Uiso 1 1 calc R . .
C14 C 0.28071(12) 0.10461(12) 0.00899(12) 0.0391(9) Uani 1 1 d . . .
C25 C 0.10843(12) 0.08137(12) -0.05512(17) 0.0561(12) Uani 1 1 d . . .
H25 H 0.0962 0.0973 -0.0572 0.067 Uiso 1 1 calc R . .
C8 C 0.35937(13) 0.09475(13) 0.10722(14) 0.0481(10) Uani 1 1 d . . .
C7 C 0.44984(15) 0.11722(14) 0.18163(16) 0.0632(13) Uani 1 1 d . . .
H7 H 0.4740 0.1397 0.1910 0.076 Uiso 1 1 calc R . .
C15 C 0.39884(13) 0.23367(12) -0.04432(14) 0.0442(10) Uani 1 1 d . . .
C26 C 0.14993(13) 0.09921(14) -0.05191(16) 0.0540(12) Uani 1 1 d . . .
H26 H 0.1653 0.1274 -0.0518 0.065 Uiso 1 1 calc R . .
C3 C 0.40398(14) 0.04567(14) 0.18165(15) 0.0583(12) Uani 1 1 d . . .
H3 H 0.3972 0.0196 0.1908 0.070 Uiso 1 1 calc R . .
C10 C 0.29230(14) 0.07086(15) 0.07533(15) 0.0592(13) Uani 1 1 d . . .
H10 H 0.2646 0.0521 0.0756 0.071 Uiso 1 1 calc R . .
C18 C 0.39504(17) 0.27957(16) 0.06739(17) 0.0823(19) Uani 1 1 d . . .
H18 H 0.3803 0.2711 0.0941 0.099 Uiso 1 1 calc R . .
C4 C 0.37770(14) 0.05111(14) 0.15393(16) 0.0613(13) Uani 1 1 d . . .
H4 H 0.3533 0.0286 0.1452 0.074 Uiso 1 1 calc R . .
C9 C 0.31785(14) 0.06757(16) 0.10643(16) 0.0604(13) Uani 1 1 d . . .
H9 H 0.3068 0.0465 0.1274 0.073 Uiso 1 1 calc R . .
C6 C 0.42369(15) 0.12243(14) 0.15358(16) 0.0647(14) Uani 1 1 d . . .
H6 H 0.4307 0.1485 0.1443 0.078 Uiso 1 1 calc R . .
C22 C 0.14663(13) 0.03788(13) -0.04937(16) 0.0573(12) Uani 1 1 d . . .
H22 H 0.1597 0.0227 -0.0477 0.069 Uiso 1 1 calc R . .
C17 C 0.38543(16) 0.25205(15) 0.03147(16) 0.0725(16) Uani 1 1 d . . .
H17 H 0.3644 0.2254 0.0346 0.087 Uiso 1 1 calc R . .
C20 C 0.44590(18) 0.33135(15) 0.02232(16) 0.0783(17) Uani 1 1 d . . .
H20 H 0.4656 0.3584 0.0182 0.094 Uiso 1 1 calc R . .
C19 C 0.42620(17) 0.31900(15) 0.06310(16) 0.0674(14) Uani 1 1 d . . .
C21 C 0.43675(17) 0.30400(14) -0.01255(17) 0.0728(15) Uani 1 1 d . . .
H21 H 0.4510 0.3126 -0.0396 0.087 Uiso 1 1 calc R . .
C28 C 0.26615(17) 0.19088(18) -0.01250(19) 0.0727(15) Uani 1 1 d . . .
H28 H 0.2882 0.1926 -0.0280 0.087 Uiso 1 1 calc R . .
C30 C 0.3047(2) 0.2655(2) -0.0102(3) 0.146(4) Uani 1 1 d . . .
H30A H 0.3290 0.2641 -0.0065 0.218 Uiso 1 1 calc R . .
H30B H 0.3053 0.2857 0.0098 0.218 Uiso 1 1 calc R . .
H30C H 0.3028 0.2727 -0.0409 0.218 Uiso 1 1 calc R . .
C29 C 0.2346(3) 0.2246(2) 0.0234(3) 0.147(3) Uani 1 1 d . . .
H29A H 0.2097 0.2040 0.0101 0.221 Uiso 1 1 calc R . .
H29B H 0.2365 0.2506 0.0204 0.221 Uiso 1 1 calc R . .
H29C H 0.2351 0.2186 0.0548 0.221 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.028(3) 14_544 ?
Co1 O2 2.028(3) 16_544 ?
Co1 O5 2.071(3) . ?
Co1 O5 2.071(3) 11_554 ?
Co1 O4 2.177(3) 11_554 ?
Co1 O4 2.178(3) . ?
Co3 O6 2.022(3) 11_554 ?
Co3 O1 2.059(3) 14_544 ?
Co3 N1 2.109(3) . ?
Co3 O3 2.127(3) . ?
Co3 O7 2.177(3) . ?
Co3 O4 2.202(3) . ?
Co3 C14 2.499(4) . ?
O3 C14 1.259(5) . ?
O4 C14 1.271(4) . ?
O7 C28 1.258(6) . ?
O1 C1 1.269(5) . ?
O1 Co3 2.058(3) 9 ?
O6 C15 1.253(5) . ?
O6 Co3 2.022(3) 11_554 ?
O5 C15 1.245(5) . ?
O2 C1 1.243(5) . ?
O2 Co1 2.028(3) 9 ?
N2 C27 1.335(5) . ?
N2 C27 1.343(5) 2 ?
N1 C22 1.328(5) . ?
N1 C26 1.336(5) . ?
N3 C28 1.318(6) . ?
N3 C29 1.449(8) . ?
N3 C30 1.492(8) . ?
C13 C12 1.395(5) . ?
C13 C8 1.399(6) . ?
C13 H13 0.9300 . ?
C27 N2 1.343(5) 3 ?
C27 C24 1.493(5) . ?
C24 C23 1.378(5) . ?
C24 C25 1.397(5) . ?
C5 C6 1.394(6) . ?
C5 C4 1.399(6) . ?
C5 C8 1.491(5) . ?
C12 C11 1.391(6) . ?
C12 H12 0.9300 . ?
C16 C17 1.351(6) . ?
C16 C21 1.377(6) . ?
C16 C15 1.506(5) . ?
C2 C3 1.381(6) . ?
C2 C7 1.387(6) . ?
C2 C1 1.520(5) . ?
C11 C10 1.389(6) . ?
C11 C14 1.500(5) . ?
C23 C22 1.376(6) . ?
C23 H23 0.9300 . ?
C25 C26 1.374(6) . ?
C25 H25 0.9300 . ?
C8 C9 1.388(6) . ?
C7 C6 1.384(6) . ?
C7 H7 0.9300 . ?
C26 H26 0.9300 . ?
C3 C4 1.386(6) . ?
C3 H3 0.9300 . ?
C10 C9 1.389(6) . ?
C10 H10 0.9300 . ?
C18 C19 1.375(7) . ?
C18 C17 1.406(6) . ?
C18 H18 0.9300 . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C6 H6 0.9300 . ?
C22 H22 0.9300 . ?
C17 H17 0.9300 . ?
C20 C19 1.374(7) . ?
C20 C21 1.381(6) . ?
C20 H20 0.9300 . ?
C19 C19 1.525(8) 18_554 ?
C21 H21 0.9300 . ?
C28 H28 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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 O2 86.0(2) 14_544 16_544 ?
O2 Co1 O5 170.91(12) 14_544 . ?
O2 Co1 O5 94.24(14) 16_544 . ?
O2 Co1 O5 94.24(14) 14_544 11_554 ?
O2 Co1 O5 170.91(12) 16_544 11_554 ?
O5 Co1 O5 86.93(19) . 11_554 ?
O2 Co1 O4 91.18(11) 14_544 11_554 ?
O2 Co1 O4 87.84(11) 16_544 11_554 ?
O5 Co1 O4 97.91(11) . 11_554 ?
O5 Co1 O4 83.07(11) 11_554 11_554 ?
O2 Co1 O4 87.84(11) 14_544 . ?
O2 Co1 O4 91.18(11) 16_544 . ?
O5 Co1 O4 83.07(11) . . ?
O5 Co1 O4 97.91(11) 11_554 . ?
O4 Co1 O4 178.66(15) 11_554 . ?
O6 Co3 O1 94.76(14) 11_554 14_544 ?
O6 Co3 N1 91.48(12) 11_554 . ?
O1 Co3 N1 90.56(12) 14_544 . ?
O6 Co3 O3 165.38(12) 11_554 . ?
O1 Co3 O3 92.69(13) 14_544 . ?
N1 Co3 O3 101.02(12) . . ?
O6 Co3 O7 83.41(14) 11_554 . ?
O1 Co3 O7 177.67(13) 14_544 . ?
N1 Co3 O7 90.92(13) . . ?
O3 Co3 O7 88.79(13) . . ?
O6 Co3 O4 105.88(11) 11_554 . ?
O1 Co3 O4 95.61(11) 14_544 . ?
N1 Co3 O4 160.96(11) . . ?
O3 Co3 O4 60.79(10) . . ?
O7 Co3 O4 83.55(11) . . ?
O6 Co3 C14 136.19(13) 11_554 . ?
O1 Co3 C14 94.68(12) 14_544 . ?
N1 Co3 C14 131.07(13) . . ?
O3 Co3 C14 30.24(11) . . ?
O7 Co3 C14 85.70(13) . . ?
O4 Co3 C14 30.55(11) . . ?
C14 O3 Co3 91.5(2) . . ?
C14 O4 Co1 146.8(3) . . ?
C14 O4 Co3 87.7(2) . . ?
Co1 O4 Co3 104.90(10) . . ?
C28 O7 Co3 116.1(3) . . ?
C1 O1 Co3 126.9(3) . 9 ?
C15 O6 Co3 130.3(3) . 11_554 ?
C15 O5 Co1 139.3(3) . . ?
C1 O2 Co1 142.4(3) . 9 ?
C27 N2 C27 114.7(4) . 2 ?
C22 N1 C26 117.1(4) . . ?
C22 N1 Co3 121.4(3) . . ?
C26 N1 Co3 121.4(3) . . ?
C28 N3 C29 119.9(5) . . ?
C28 N3 C30 121.9(5) . . ?
C29 N3 C30 118.0(5) . . ?
C12 C13 C8 121.1(4) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
N2 C27 N2 125.3(4) . 3 ?
N2 C27 C24 117.7(3) . . ?
N2 C27 C24 116.9(3) 3 . ?
C23 C24 C25 117.2(4) . . ?
C23 C24 C27 121.8(4) . . ?
C25 C24 C27 121.0(3) . . ?
C6 C5 C4 116.9(4) . . ?
C6 C5 C8 122.5(4) . . ?
C4 C5 C8 120.6(4) . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C17 C16 C21 119.5(4) . . ?
C17 C16 C15 120.2(4) . . ?
C21 C16 C15 120.3(4) . . ?
C3 C2 C7 119.1(4) . . ?
C3 C2 C1 119.1(4) . . ?
C7 C2 C1 121.8(4) . . ?
C10 C11 C12 119.1(4) . . ?
C10 C11 C14 120.0(4) . . ?
C12 C11 C14 120.9(4) . . ?
O2 C1 O1 126.1(4) . . ?
O2 C1 C2 115.6(4) . . ?
O1 C1 C2 118.4(4) . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
O3 C14 O4 120.0(3) . . ?
O3 C14 C11 119.9(3) . . ?
O4 C14 C11 120.1(3) . . ?
O3 C14 Co3 58.31(19) . . ?
O4 C14 Co3 61.71(19) . . ?
C11 C14 Co3 178.2(3) . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C9 C8 C13 117.4(4) . . ?
C9 C8 C5 121.9(4) . . ?
C13 C8 C5 120.7(4) . . ?
C6 C7 C2 120.1(4) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O5 C15 O6 125.4(4) . . ?
O5 C15 C16 118.3(4) . . ?
O6 C15 C16 116.3(4) . . ?
N1 C26 C25 123.4(4) . . ?
N1 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C8 C9 C10 122.0(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C7 C6 C5 121.9(4) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N1 C22 C23 123.5(4) . . ?
N1 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C20 C21 120.7(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C19 C18 118.6(4) . . ?
C20 C19 C19 120.5(5) . 18_554 ?
C18 C19 C19 120.8(6) . 18_554 ?
C16 C21 C20 120.4(5) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
O7 C28 N3 125.2(5) . . ?
O7 C28 H28 117.4 . . ?
N3 C28 H28 117.4 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Co3 O3 C14 -25.9(6) 11_554 . . . ?
O1 Co3 O3 C14 94.7(2) 14_544 . . . ?
N1 Co3 O3 C14 -174.2(2) . . . . ?
O7 Co3 O3 C14 -83.5(2) . . . . ?
O4 Co3 O3 C14 -0.2(2) . . . . ?
O2 Co1 O4 C14 53.8(5) 14_544 . . . ?
O2 Co1 O4 C14 -32.2(5) 16_544 . . . ?
O5 Co1 O4 C14 -126.3(5) . . . . ?
O5 Co1 O4 C14 147.8(5) 11_554 . . . ?
O4 Co1 O4 C14 10.8(4) 11_554 . . . ?
O2 Co1 O4 Co3 -55.62(14) 14_544 . . . ?
O2 Co1 O4 Co3 -141.60(14) 16_544 . . . ?
O5 Co1 O4 Co3 124.27(13) . . . . ?
O5 Co1 O4 Co3 38.36(14) 11_554 . . . ?
O4 Co1 O4 Co3 -98.59(10) 11_554 . . . ?
O6 Co3 O4 C14 173.7(2) 11_554 . . . ?
O1 Co3 O4 C14 -89.7(2) 14_544 . . . ?
N1 Co3 O4 C14 18.6(5) . . . . ?
O3 Co3 O4 C14 0.2(2) . . . . ?
O7 Co3 O4 C14 92.5(2) . . . . ?
O6 Co3 O4 Co1 -37.38(15) 11_554 . . . ?
O1 Co3 O4 Co1 59.20(13) 14_544 . . . ?
N1 Co3 O4 Co1 167.5(3) . . . . ?
O3 Co3 O4 Co1 149.15(16) . . . . ?
O7 Co3 O4 Co1 -118.62(14) . . . . ?
C14 Co3 O4 Co1 148.9(3) . . . . ?
O6 Co3 O7 C28 -54.4(4) 11_554 . . . ?
O1 Co3 O7 C28 -16(3) 14_544 . . . ?
N1 Co3 O7 C28 -145.7(4) . . . . ?
O3 Co3 O7 C28 113.3(4) . . . . ?
O4 Co3 O7 C28 52.5(4) . . . . ?
C14 Co3 O7 C28 83.1(4) . . . . ?
O2 Co1 O5 C15 146.0(8) 14_544 . . . ?
O2 Co1 O5 C15 54.6(5) 16_544 . . . ?
O5 Co1 O5 C15 -116.3(5) 11_554 . . . ?
O4 Co1 O5 C15 -33.8(5) 11_554 . . . ?
O4 Co1 O5 C15 145.3(5) . . . . ?
O6 Co3 N1 C22 131.1(4) 11_554 . . . ?
O1 Co3 N1 C22 36.3(4) 14_544 . . . ?
O3 Co3 N1 C22 -56.5(4) . . . . ?
O7 Co3 N1 C22 -145.5(4) . . . . ?
O4 Co3 N1 C22 -72.8(5) . . . . ?
C14 Co3 N1 C22 -60.4(4) . . . . ?
O6 Co3 N1 C26 -45.1(4) 11_554 . . . ?
O1 Co3 N1 C26 -139.9(4) 14_544 . . . ?
O3 Co3 N1 C26 127.3(3) . . . . ?
O7 Co3 N1 C26 38.3(4) . . . . ?
O4 Co3 N1 C26 111.0(4) . . . . ?
C14 Co3 N1 C26 123.4(3) . . . . ?
C27 N2 C27 N2 0.3(9) 2 . . 3 ?
C27 N2 C27 C24 -177.5(3) 2 . . . ?
N2 C27 C24 C23 175.9(5) . . . . ?
N2 C27 C24 C23 -2.1(7) 3 . . . ?
N2 C27 C24 C25 -2.1(7) . . . . ?
N2 C27 C24 C25 179.8(4) 3 . . . ?
C8 C13 C12 C11 1.3(7) . . . . ?
C13 C12 C11 C10 0.9(7) . . . . ?
C13 C12 C11 C14 -178.0(4) . . . . ?
Co1 O2 C1 O1 -4.3(9) 9 . . . ?
Co1 O2 C1 C2 177.7(4) 9 . . . ?
Co3 O1 C1 O2 0.9(7) 9 . . . ?
Co3 O1 C1 C2 178.8(3) 9 . . . ?
C3 C2 C1 O2 13.0(6) . . . . ?
C7 C2 C1 O2 -162.8(4) . . . . ?
C3 C2 C1 O1 -165.1(4) . . . . ?
C7 C2 C1 O1 19.0(6) . . . . ?
C25 C24 C23 C22 -0.2(8) . . . . ?
C27 C24 C23 C22 -178.3(4) . . . . ?
Co3 O3 C14 O4 0.4(4) . . . . ?
Co3 O3 C14 C11 179.6(3) . . . . ?
Co1 O4 C14 O3 -114.6(4) . . . . ?
Co3 O4 C14 O3 -0.4(4) . . . . ?
Co1 O4 C14 C11 66.2(6) . . . . ?
Co3 O4 C14 C11 -179.6(3) . . . . ?
Co1 O4 C14 Co3 -114.2(4) . . . . ?
C10 C11 C14 O3 8.5(6) . . . . ?
C12 C11 C14 O3 -172.5(4) . . . . ?
C10 C11 C14 O4 -172.3(4) . . . . ?
C12 C11 C14 O4 6.6(6) . . . . ?
C10 C11 C14 Co3 20(10) . . . . ?
C12 C11 C14 Co3 -161(9) . . . . ?
O6 Co3 C14 O3 170.8(2) 11_554 . . . ?
O1 Co3 C14 O3 -87.3(2) 14_544 . . . ?
N1 Co3 C14 O3 7.5(3) . . . . ?
O7 Co3 C14 O3 95.0(2) . . . . ?
O4 Co3 C14 O3 179.6(4) . . . . ?
O6 Co3 C14 O4 -8.8(3) 11_554 . . . ?
O1 Co3 C14 O4 93.1(2) 14_544 . . . ?
N1 Co3 C14 O4 -172.1(2) . . . . ?
O3 Co3 C14 O4 -179.6(4) . . . . ?
O7 Co3 C14 O4 -84.6(2) . . . . ?
O6 Co3 C14 C11 159(10) 11_554 . . . ?
O1 Co3 C14 C11 -99(10) 14_544 . . . ?
N1 Co3 C14 C11 -4(10) . . . . ?
O3 Co3 C14 C11 -11(10) . . . . ?
O7 Co3 C14 C11 84(10) . . . . ?
O4 Co3 C14 C11 168(100) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C27 C24 C25 C26 177.9(4) . . . . ?
C12 C13 C8 C9 -2.8(7) . . . . ?
C12 C13 C8 C5 175.7(4) . . . . ?
C6 C5 C8 C9 -153.6(5) . . . . ?
C4 C5 C8 C9 28.4(7) . . . . ?
C6 C5 C8 C13 27.9(7) . . . . ?
C4 C5 C8 C13 -150.1(5) . . . . ?
C3 C2 C7 C6 -0.2(7) . . . . ?
C1 C2 C7 C6 175.6(4) . . . . ?
Co1 O5 C15 O6 11.1(8) . . . . ?
Co1 O5 C15 C16 -168.8(3) . . . . ?
Co3 O6 C15 O5 -1.3(7) 11_554 . . . ?
Co3 O6 C15 C16 178.6(3) 11_554 . . . ?
C17 C16 C15 O5 33.1(7) . . . . ?
C21 C16 C15 O5 -150.1(5) . . . . ?
C17 C16 C15 O6 -146.8(5) . . . . ?
C21 C16 C15 O6 30.0(6) . . . . ?
C22 N1 C26 C25 0.4(7) . . . . ?
Co3 N1 C26 C25 176.8(4) . . . . ?
C24 C25 C26 N1 0.1(8) . . . . ?
C7 C2 C3 C4 -0.5(7) . . . . ?
C1 C2 C3 C4 -176.4(4) . . . . ?
C12 C11 C10 C9 -1.5(7) . . . . ?
C14 C11 C10 C9 177.5(4) . . . . ?
C2 C3 C4 C5 1.1(8) . . . . ?
C6 C5 C4 C3 -1.1(7) . . . . ?
C8 C5 C4 C3 177.0(4) . . . . ?
C13 C8 C9 C10 2.3(7) . . . . ?
C5 C8 C9 C10 -176.3(4) . . . . ?
C11 C10 C9 C8 -0.1(8) . . . . ?
C2 C7 C6 C5 0.2(8) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
C8 C5 C6 C7 -177.7(5) . . . . ?
C26 N1 C22 C23 -0.9(7) . . . . ?
Co3 N1 C22 C23 -177.2(4) . . . . ?
C24 C23 C22 N1 0.8(8) . . . . ?
C21 C16 C17 C18 -2.5(8) . . . . ?
C15 C16 C17 C18 174.4(5) . . . . ?
C19 C18 C17 C16 -0.1(9) . . . . ?
C21 C20 C19 C18 -4.9(9) . . . . ?
C21 C20 C19 C19 171.0(5) . . . 18_554 ?
C17 C18 C19 C20 3.8(9) . . . . ?
C17 C18 C19 C19 -172.1(5) . . . 18_554 ?
C17 C16 C21 C20 1.4(8) . . . . ?
C15 C16 C21 C20 -175.4(5) . . . . ?
C19 C20 C21 C16 2.3(9) . . . . ?
Co3 O7 C28 N3 162.7(5) . . . . ?
C29 N3 C28 O7 -2.2(10) . . . . ?
C30 N3 C28 O7 -177.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.108
# 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 -0.025 -0.035 0.229 14561 2645 ' '
_platon_squeeze_details          
;
;
