# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Xiao-Ming Chen'
'Qing Chen'
'Bao-Ying Wang'
'hua zeng'
_publ_contact_author_name        'Dr Xiao-Ming Chen'
_publ_contact_author_email       cxm@mail.sysu.edu.cn

data_co
_database_code_depnum_ccdc_archive 'CCDC 838830'
#TrackingRef '- co.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H66 Co12 N15 O46'
_chemical_formula_weight         2872.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P63/m

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

_cell_length_a                   24.8030(5)
_cell_length_b                   24.8030(5)
_cell_length_c                   16.3693(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8721.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2878
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7057
_exptl_absorpt_correction_T_max  0.7996
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24277
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5305
_reflns_number_gt                4546
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_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          
;
dfix 1.4 0.02 o1s c1s
dfix 1.53 0.02 c1s c2s
dfix 2.5 0.02 o1s c2s
simu 0.002 o1s c1s c2s
isor o1s c1s c2s
All above restraints in the refinement are used to fix the disorder
coordinated solvent molecules.
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1927P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         5305
_refine_ls_number_parameters     271
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2371
_refine_ls_wR_factor_gt          0.2174
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.64102(5) 0.39920(5) 0.7500 0.0247(3) Uani 1 2 d S . .
Co2 Co 0.34345(5) 0.23582(4) 0.34638(4) 0.0300(3) Uani 1 1 d . . .
Co3 Co 0.20157(7) 0.12149(8) 0.2500 0.0464(4) Uani 1 2 d S . .
C1 C 0.6164(4) 0.4998(3) 0.6803(4) 0.0372(16) Uani 1 1 d . . .
H1A H 0.6155 0.4800 0.6316 0.045 Uiso 1 1 calc R . .
C2 C 0.6145(4) 0.5542(3) 0.6760(4) 0.0398(17) Uani 1 1 d . . .
H2AA H 0.6141 0.5715 0.6259 0.048 Uiso 1 1 calc R . .
C3 C 0.6133(5) 0.5830(5) 0.7500 0.035(2) Uani 1 2 d S . .
C4 C 0.6173(5) 0.6456(4) 0.7500 0.034(2) Uani 1 2 d S . .
C5 C 0.4402(4) 0.2243(4) 0.4514(5) 0.0487(19) Uani 1 1 d . . .
H5A H 0.4273 0.1888 0.4197 0.058 Uiso 1 1 calc R . .
C6 C 0.4811(4) 0.2362(4) 0.5135(5) 0.0470(19) Uani 1 1 d . . .
H6A H 0.4943 0.2078 0.5246 0.056 Uiso 1 1 calc R . .
C7 C 0.5034(3) 0.2892(3) 0.5602(4) 0.0369(15) Uani 1 1 d . . .
C8 C 0.4811(4) 0.3299(4) 0.5410(5) 0.054(2) Uani 1 1 d . . .
H8A H 0.4944 0.3665 0.5704 0.065 Uiso 1 1 calc R . .
C9 C 0.4392(4) 0.3144(4) 0.4779(5) 0.051(2) Uani 1 1 d . . .
H9A H 0.4254 0.3420 0.4651 0.061 Uiso 1 1 calc R . .
C10 C 0.5467(3) 0.3025(3) 0.6326(4) 0.0340(14) Uani 1 1 d . . .
C11 C 0.2874(4) 0.0212(4) 0.5720(5) 0.0482(19) Uani 1 1 d . . .
H11A H 0.3102 0.0347 0.6201 0.058 Uiso 1 1 calc R . .
C12 C 0.2953(4) 0.0651(4) 0.5141(5) 0.052(2) Uani 1 1 d . . .
H12A H 0.3237 0.1069 0.5234 0.063 Uiso 1 1 calc R . .
C13 C 0.2623(4) 0.0479(4) 0.4447(5) 0.0499(19) Uani 1 1 d . A .
C14 C 0.2190(6) -0.0183(5) 0.4322(6) 0.087(4) Uani 1 1 d . . .
H14A H 0.1957 -0.0328 0.3845 0.104 Uiso 1 1 calc R . .
C15 C 0.2143(6) -0.0574(4) 0.4921(6) 0.079(4) Uani 1 1 d . . .
H15A H 0.1857 -0.0995 0.4855 0.095 Uiso 1 1 calc R . .
C16 C 0.2657(5) 0.0952(4) 0.3828(5) 0.060(3) Uani 1 1 d . . .
N1 N 0.6196(4) 0.4736(3) 0.7500 0.0320(17) Uani 1 2 d S . .
N2 N 0.4176(3) 0.2633(3) 0.4345(4) 0.0378(13) Uani 1 1 d . . .
N3 N 0.2485(3) -0.0395(3) 0.5621(4) 0.0414(14) Uani 1 1 d . . .
O1 O 0.6667 0.3333 0.7500 0.061(4) Uani 1 6 d S . .
O2 O 0.2778(3) 0.2085(3) 0.2500 0.0360(15) Uani 1 2 d S . .
H2B H 0.2648 0.2343 0.2500 0.043 Uiso 1 2 d SR . .
O3 O 0.3988(3) 0.2248(3) 0.2500 0.0360(15) Uani 1 2 d S . .
H3A H 0.4095 0.1971 0.2500 0.05(4) Uiso 1 2 d SR . .
O2W O 0.1129(6) 0.0281(6) 0.2500 0.114(5) Uani 1 2 d S A .
O4 O 0.6211(2) 0.6700(2) 0.6815(3) 0.0369(11) Uani 1 1 d . . .
O6 O 0.5737(3) 0.3556(3) 0.6583(3) 0.0485(14) Uani 1 1 d . . .
O5 O 0.5523(3) 0.2581(2) 0.6555(3) 0.0520(15) Uani 1 1 d . . .
O8 O 0.3131(3) 0.1463(2) 0.3842(3) 0.0469(13) Uani 1 1 d . A .
O7 O 0.2113(5) 0.0829(6) 0.3496(7) 0.051(3) Uani 0.50 1 d P A 1
O7' O 0.2349(8) 0.0740(8) 0.3171(10) 0.077(4) Uiso 0.50 1 d P A 2
O1W O 0.1658(9) 0.1298(8) 0.1343(11) 0.096(5) Uiso 0.50 1 d P A 1
O1S O 0.1490(10) 0.1521(9) 0.1775(12) 0.112(4) Uiso 0.50 1 d PDU . 2
C1S C 0.1331(12) 0.1947(13) 0.2090(17) 0.111(4) Uiso 0.50 1 d PDU . 2
C2S C 0.1831(11) 0.2458(10) 0.2615(19) 0.110(5) Uiso 0.50 1 d PDU . 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0261(6) 0.0227(6) 0.0260(6) 0.000 0.000 0.0126(5)
Co2 0.0394(5) 0.0336(5) 0.0238(5) 0.0000(3) -0.0030(3) 0.0235(4)
Co3 0.0439(8) 0.0553(10) 0.0396(7) 0.000 0.000 0.0246(7)
C1 0.065(5) 0.033(3) 0.023(3) -0.004(3) -0.009(3) 0.032(3)
C2 0.061(5) 0.040(4) 0.027(3) -0.004(3) -0.009(3) 0.032(4)
C3 0.048(6) 0.037(5) 0.031(5) 0.000 0.000 0.031(5)
C4 0.045(6) 0.035(5) 0.035(5) 0.000 0.000 0.029(5)
C5 0.067(5) 0.046(4) 0.046(4) -0.015(4) -0.018(4) 0.038(4)
C6 0.059(5) 0.044(4) 0.057(4) -0.012(4) -0.023(4) 0.040(4)
C7 0.045(4) 0.036(4) 0.031(3) -0.007(3) -0.012(3) 0.020(3)
C8 0.077(6) 0.042(4) 0.054(4) -0.017(4) -0.033(4) 0.038(4)
C9 0.070(6) 0.047(4) 0.054(4) -0.020(4) -0.033(4) 0.043(4)
C10 0.034(4) 0.032(4) 0.037(3) -0.002(3) -0.010(3) 0.017(3)
C11 0.052(5) 0.036(4) 0.045(4) 0.009(3) -0.005(3) 0.013(4)
C12 0.069(5) 0.028(4) 0.048(4) -0.005(3) -0.017(4) 0.015(4)
C13 0.059(5) 0.037(4) 0.044(4) 0.010(3) -0.005(4) 0.017(4)
C14 0.118(10) 0.060(6) 0.057(5) 0.001(5) -0.032(6) 0.026(6)
C15 0.110(8) 0.033(4) 0.050(5) 0.010(4) -0.022(5) 0.004(5)
C16 0.076(6) 0.041(5) 0.038(4) 0.007(3) -0.016(4) 0.010(4)
N1 0.028(4) 0.025(4) 0.045(4) 0.000 0.000 0.015(3)
N2 0.041(3) 0.040(3) 0.037(3) -0.005(3) -0.014(2) 0.024(3)
N3 0.050(4) 0.031(3) 0.034(3) 0.000(2) -0.003(3) 0.013(3)
O1 0.016(3) 0.016(3) 0.153(14) 0.000 0.000 0.0078(16)
O2 0.036(3) 0.050(4) 0.028(3) 0.000 0.000 0.026(3)
O3 0.041(4) 0.043(4) 0.026(3) 0.000 0.000 0.023(3)
O2W 0.070(8) 0.087(9) 0.153(12) 0.000 0.000 0.016(7)
O4 0.056(3) 0.036(3) 0.026(2) 0.0005(19) -0.006(2) 0.029(2)
O6 0.056(3) 0.039(3) 0.053(3) -0.015(2) -0.030(2) 0.026(3)
O5 0.068(4) 0.035(3) 0.051(3) -0.004(2) -0.032(3) 0.024(3)
O8 0.047(3) 0.032(3) 0.060(3) 0.009(2) -0.004(3) 0.019(2)
O7 0.036(6) 0.062(8) 0.045(6) 0.011(5) 0.001(5) 0.017(6)

_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 2.0281(11) . ?
Co1 O6 2.098(5) . ?
Co1 O6 2.098(5) 10_557 ?
Co1 O5 2.118(5) 8_667 ?
Co1 O5 2.118(5) 5_665 ?
Co1 N1 2.162(7) . ?
Co2 O8 2.052(5) . ?
Co2 O4 2.093(5) 7_666 ?
Co2 O2 2.120(5) . ?
Co2 N3 2.161(6) 11_556 ?
Co2 N2 2.162(6) . ?
Co2 O3 2.196(5) . ?
Co3 O7 1.966(10) . ?
Co3 O7 1.966(10) 10_556 ?
Co3 O2 2.038(7) . ?
Co3 O7' 2.062(16) . ?
Co3 O7' 2.062(16) 10_556 ?
Co3 O1W 2.145(18) 10_556 ?
Co3 O1W 2.145(18) . ?
Co3 O1S 2.16(2) 10_556 ?
Co3 O1S 2.16(2) . ?
Co3 O2W 2.260(12) . ?
C1 N1 1.333(7) . ?
C1 C2 1.376(10) . ?
C2 C3 1.413(8) . ?
C3 C2 1.413(8) 10_557 ?
C3 C4 1.508(13) . ?
C4 O4 1.256(6) 10_557 ?
C4 O4 1.256(6) . ?
C5 C6 1.360(10) . ?
C5 N2 1.366(10) . ?
C6 C7 1.377(10) . ?
C7 C8 1.408(10) . ?
C7 C10 1.520(9) . ?
C8 C9 1.376(10) . ?
C9 N2 1.312(10) . ?
C10 O6 1.215(9) . ?
C10 O5 1.237(9) . ?
C11 N3 1.331(10) . ?
C11 C12 1.381(11) . ?
C12 C13 1.339(11) . ?
C13 C14 1.458(13) . ?
C13 C16 1.521(11) . ?
C14 C15 1.344(14) . ?
C15 N3 1.361(11) . ?
C16 O8 1.223(10) . ?
C16 O7' 1.270(18) . ?
C16 O7 1.340(15) . ?
N1 C1 1.333(7) 10_557 ?
N3 Co2 2.161(6) 9_556 ?
O1 Co1 2.0281(11) 8_667 ?
O1 Co1 2.0281(11) 3_655 ?
O2 Co2 2.120(5) 10_556 ?
O3 Co2 2.196(5) 10_556 ?
O4 Co2 2.093(5) 7_666 ?
O5 Co1 2.118(5) 3_655 ?
O1S C1S 1.399(18) . ?
C1S C2S 1.34(3) 10_556 ?
C1S C1S 1.34(5) 10_556 ?
C1S C2S 1.520(18) . ?
C2S C2S 0.38(6) 10_556 ?
C2S C1S 1.34(3) 10_556 ?

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 O6 94.26(15) . . ?
O1 Co1 O6 94.26(15) . 10_557 ?
O6 Co1 O6 91.3(3) . 10_557 ?
O1 Co1 O5 90.19(15) . 8_667 ?
O6 Co1 O5 175.4(2) . 8_667 ?
O6 Co1 O5 87.3(2) 10_557 8_667 ?
O1 Co1 O5 90.19(15) . 5_665 ?
O6 Co1 O5 87.3(2) . 5_665 ?
O6 Co1 O5 175.4(2) 10_557 5_665 ?
O5 Co1 O5 93.8(4) 8_667 5_665 ?
O1 Co1 N1 176.5(2) . . ?
O6 Co1 N1 88.2(2) . . ?
O6 Co1 N1 88.2(2) 10_557 . ?
O5 Co1 N1 87.4(2) 8_667 . ?
O5 Co1 N1 87.4(2) 5_665 . ?
O8 Co2 O4 174.5(2) . 7_666 ?
O8 Co2 O2 94.0(2) . . ?
O4 Co2 O2 91.2(2) 7_666 . ?
O8 Co2 N3 91.9(2) . 11_556 ?
O4 Co2 N3 86.1(2) 7_666 11_556 ?
O2 Co2 N3 96.9(2) . 11_556 ?
O8 Co2 N2 86.2(2) . . ?
O4 Co2 N2 88.7(2) 7_666 . ?
O2 Co2 N2 173.4(2) . . ?
N3 Co2 N2 89.7(2) 11_556 . ?
O8 Co2 O3 89.8(2) . . ?
O4 Co2 O3 92.4(2) 7_666 . ?
O2 Co2 O3 81.6(2) . . ?
N3 Co2 O3 177.8(2) 11_556 . ?
N2 Co2 O3 91.9(2) . . ?
O7 Co3 O7 112.2(8) . 10_556 ?
O7 Co3 O2 103.9(4) . . ?
O7 Co3 O2 103.9(4) 10_556 . ?
O7 Co3 O7' 25.6(5) . . ?
O7 Co3 O7' 89.0(7) 10_556 . ?
O2 Co3 O7' 100.3(5) . . ?
O7 Co3 O7' 89.0(7) . 10_556 ?
O7 Co3 O7' 25.6(5) 10_556 10_556 ?
O2 Co3 O7' 100.3(5) . 10_556 ?
O7' Co3 O7' 64.4(10) . 10_556 ?
O7 Co3 O1W 58.1(6) . 10_556 ?
O7 Co3 O1W 159.5(6) 10_556 10_556 ?
O2 Co3 O1W 96.2(5) . 10_556 ?
O7' Co3 O1W 83.6(7) . 10_556 ?
O7' Co3 O1W 146.0(7) 10_556 10_556 ?
O7 Co3 O1W 159.5(6) . . ?
O7 Co3 O1W 58.1(6) 10_556 . ?
O2 Co3 O1W 96.2(5) . . ?
O7' Co3 O1W 146.0(7) . . ?
O7' Co3 O1W 83.6(7) 10_556 . ?
O1W Co3 O1W 124.1(10) 10_556 . ?
O7 Co3 O1S 87.5(6) . 10_556 ?
O7 Co3 O1S 150.3(7) 10_556 10_556 ?
O2 Co3 O1S 91.8(5) . 10_556 ?
O7' Co3 O1S 113.1(7) . 10_556 ?
O7' Co3 O1S 167.8(7) 10_556 10_556 ?
O1W Co3 O1S 29.6(6) 10_556 10_556 ?
O1W Co3 O1S 95.8(9) . 10_556 ?
O7 Co3 O1S 150.3(7) . . ?
O7 Co3 O1S 87.5(6) 10_556 . ?
O2 Co3 O1S 91.8(5) . . ?
O7' Co3 O1S 167.8(7) . . ?
O7' Co3 O1S 113.1(7) 10_556 . ?
O1W Co3 O1S 95.8(9) 10_556 . ?
O1W Co3 O1S 29.6(6) . . ?
O1S Co3 O1S 66.6(11) 10_556 . ?
O7 Co3 O2W 78.1(4) . . ?
O7 Co3 O2W 78.1(4) 10_556 . ?
O2 Co3 O2W 176.1(4) . . ?
O7' Co3 O2W 83.0(6) . . ?
O7' Co3 O2W 83.0(6) 10_556 . ?
O1W Co3 O2W 82.0(5) 10_556 . ?
O1W Co3 O2W 82.0(5) . . ?
O1S Co3 O2W 84.9(6) 10_556 . ?
O1S Co3 O2W 84.9(6) . . ?
N1 C1 C2 124.0(6) . . ?
C1 C2 C3 118.2(6) . . ?
C2 C3 C2 117.9(8) 10_557 . ?
C2 C3 C4 120.9(4) 10_557 . ?
C2 C3 C4 120.9(4) . . ?
O4 C4 O4 126.6(8) 10_557 . ?
O4 C4 C3 116.6(4) 10_557 . ?
O4 C4 C3 116.6(4) . . ?
C6 C5 N2 121.6(7) . . ?
C5 C6 C7 121.4(7) . . ?
C6 C7 C8 116.6(6) . . ?
C6 C7 C10 122.9(6) . . ?
C8 C7 C10 120.4(6) . . ?
C9 C8 C7 118.6(7) . . ?
N2 C9 C8 124.3(7) . . ?
O6 C10 O5 127.8(6) . . ?
O6 C10 C7 116.9(6) . . ?
O5 C10 C7 115.2(6) . . ?
N3 C11 C12 123.0(7) . . ?
C13 C12 C11 120.5(7) . . ?
C12 C13 C14 117.8(8) . . ?
C12 C13 C16 122.0(7) . . ?
C14 C13 C16 120.0(8) . . ?
C15 C14 C13 117.4(9) . . ?
C14 C15 N3 124.3(8) . . ?
O8 C16 O7' 120.7(10) . . ?
O8 C16 O7 125.4(10) . . ?
O7' C16 O7 40.1(8) . . ?
O8 C16 C13 116.1(8) . . ?
O7' C16 C13 117.1(10) . . ?
O7 C16 C13 115.7(9) . . ?
C1 N1 C1 117.7(8) 10_557 . ?
C1 N1 Co1 120.9(4) 10_557 . ?
C1 N1 Co1 120.9(4) . . ?
C9 N2 C5 117.4(6) . . ?
C9 N2 Co2 122.5(5) . . ?
C5 N2 Co2 119.8(5) . . ?
C11 N3 C15 116.9(7) . . ?
C11 N3 Co2 122.7(5) . 9_556 ?
C15 N3 Co2 120.3(5) . 9_556 ?
Co1 O1 Co1 120.0 8_667 3_655 ?
Co1 O1 Co1 120.0 8_667 . ?
Co1 O1 Co1 120.0 3_655 . ?
Co3 O2 Co2 119.8(2) . . ?
Co3 O2 Co2 119.8(2) . 10_556 ?
Co2 O2 Co2 96.2(3) . 10_556 ?
Co2 O3 Co2 91.8(3) . 10_556 ?
C4 O4 Co2 128.4(5) . 7_666 ?
C10 O6 Co1 132.2(5) . . ?
C10 O5 Co1 136.0(5) . 3_655 ?
C16 O8 Co2 139.2(6) . . ?
C16 O7 Co3 125.4(8) . . ?
C16 O7' Co3 123.0(11) . . ?
C1S O1S Co3 120.6(15) . . ?
C2S C1S C1S 69.0(18) 10_556 10_556 ?
C2S C1S O1S 111.7(19) 10_556 . ?
C1S C1S O1S 111.7(15) 10_556 . ?
C2S C1S C2S 13(2) 10_556 . ?
C1S C1S C2S 55.6(16) 10_556 . ?
O1S C1S C2S 114.7(18) . . ?
C2S C2S C1S 111.0(19) 10_556 10_556 ?
C2S C2S C1S 55.6(17) 10_556 . ?
C1S C2S C1S 55(3) 10_556 . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.222
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.166

# 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 0.000 0.000 0.000 248 27 ' '
2 -0.001 0.498 0.001 3486 186 ' '
3 0.000 0.000 0.500 248 26 ' '
_platon_squeeze_details          
;
;