# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_FO5400
_database_code_depnum_ccdc_archive 'CCDC 1508581'
_audit_update_record             
;
2016-10-06 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H28 Co3 N2 O16'
_chemical_formula_sum            'C50 H28 Co3 N2 O16'
_chemical_formula_weight         1089.53

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c a'
_symmetry_space_group_name_Hall  '-C 2bc 2'

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

_cell_length_a                   33.6004(6)
_cell_length_b                   26.9604(5)
_cell_length_c                   23.2138(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21028.9(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    69315
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      27.34

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4408
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69315
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         27.34
_reflns_number_total             11978
_reflns_number_gt                7595
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.1248P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11978
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1984
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.2500 0.869797(17) 0.7500 0.03428(15) Uani 1 2 d S . .
Co2 Co 0.339954(11) 0.888341(14) 0.700748(17) 0.04014(14) Uani 1 1 d . . .
O1 O 0.32386(6) 0.83136(7) 0.65239(9) 0.0539(5) Uani 1 1 d . . .
O2 O 0.26500(6) 0.81474(7) 0.69390(8) 0.0454(5) Uani 1 1 d . . .
O3 O 0.31164(6) 0.62758(7) 0.27526(9) 0.0414(4) Uani 1 1 d . . .
O4 O 0.34872(6) 0.56155(8) 0.29244(9) 0.0541(5) Uani 1 1 d . . .
O5 O 0.18273(7) 0.44616(7) 0.65827(9) 0.0545(5) Uani 1 1 d . . .
O6 O 0.24272(7) 0.42716(8) 0.69263(11) 0.0665(7) Uani 1 1 d . . .
O7 O 0.39682(7) 0.90284(12) 0.68141(14) 0.0857(8) Uani 1 1 d . . .
O8 O 0.39522(8) 0.83930(15) 0.73715(16) 0.1086(11) Uani 1 1 d . . .
N1 N 0.29074(11) 0.61715(9) 0.54825(12) 0.0654(9) Uani 1 1 d . . .
C1 C 0.29365(8) 0.80473(10) 0.66148(11) 0.0416(6) Uani 1 1 d . . .
C2 C 0.29221(9) 0.75590(10) 0.63091(12) 0.0437(6) Uani 1 1 d . . .
C3 C 0.32284(10) 0.74203(11) 0.59310(14) 0.0547(8) Uani 1 1 d . . .
H3A H 0.3443 0.7642 0.5861 0.066 Uiso 1 1 calc R . .
C4 C 0.32209(10) 0.69646(11) 0.56592(14) 0.0578(8) Uani 1 1 d . . .
H4A H 0.3429 0.6874 0.5403 0.069 Uiso 1 1 calc R . .
C5 C 0.29126(11) 0.66437(10) 0.57607(13) 0.0539(8) Uani 1 1 d . . .
C6 C 0.26085(11) 0.67753(12) 0.61324(14) 0.0607(9) Uani 1 1 d . . .
H6A H 0.2395 0.6553 0.6202 0.073 Uiso 1 1 calc R . .
C7 C 0.26175(10) 0.72297(11) 0.63993(14) 0.0543(8) Uani 1 1 d . . .
H7A H 0.2407 0.7318 0.6653 0.065 Uiso 1 1 calc R . .
C8 C 0.30061(10) 0.61303(10) 0.48925(13) 0.0518(8) Uani 1 1 d . . .
C9 C 0.29158(9) 0.65026(10) 0.45002(13) 0.0493(7) Uani 1 1 d . . .
H9A H 0.2791 0.6798 0.4631 0.059 Uiso 1 1 calc R . .
C10 C 0.30031(9) 0.64501(11) 0.39310(13) 0.0455(7) Uani 1 1 d . . .
H10A H 0.2942 0.6711 0.3670 0.055 Uiso 1 1 calc R . .
C11 C 0.31821(9) 0.60160(10) 0.37252(13) 0.0444(7) Uani 1 1 d . . .
C12 C 0.32764(10) 0.56446(10) 0.41174(13) 0.0511(7) Uani 1 1 d . . .
H12A H 0.3402 0.5350 0.3987 0.061 Uiso 1 1 calc R . .
C13 C 0.31895(11) 0.56989(10) 0.46913(14) 0.0577(9) Uani 1 1 d . . .
H13A H 0.3255 0.5441 0.4954 0.069 Uiso 1 1 calc R . .
C14 C 0.32703(9) 0.59550(11) 0.31046(12) 0.0434(6) Uani 1 1 d . . .
C15 C 0.27287(12) 0.57621(11) 0.57717(14) 0.0600(9) Uani 1 1 d . . .
C16 C 0.24038(12) 0.55254(12) 0.55289(14) 0.0653(10) Uani 1 1 d . . .
H16A H 0.2305 0.5628 0.5164 0.078 Uiso 1 1 calc R . .
C17 C 0.22239(11) 0.51370(11) 0.58226(14) 0.0588(8) Uani 1 1 d . . .
H17A H 0.1995 0.4982 0.5665 0.071 Uiso 1 1 calc R . .
C18 C 0.23755(10) 0.49751(10) 0.63419(13) 0.0505(7) Uani 1 1 d . . .
C19 C 0.27050(10) 0.52071(11) 0.65729(14) 0.0572(8) Uani 1 1 d . . .
H19A H 0.2815 0.5090 0.6925 0.069 Uiso 1 1 calc R . .
C20 C 0.28758(11) 0.56068(12) 0.62976(14) 0.0583(8) Uani 1 1 d . . .
H20A H 0.3094 0.5775 0.6469 0.070 Uiso 1 1 calc R . .
C21 C 0.21966(9) 0.45359(10) 0.66427(13) 0.0482(7) Uani 1 1 d . . .
C22 C 0.41395(12) 0.87065(18) 0.7087(2) 0.0797(12) Uani 1 1 d . . .
C23 C 0.45852(11) 0.86938(18) 0.7082(2) 0.0824(12) Uani 1 1 d . . .
C24 C 0.47944(13) 0.8353(2) 0.7404(2) 0.0986(15) Uani 1 1 d . . .
H24A H 0.4654 0.8115 0.7629 0.118 Uiso 1 1 calc R . .
C25 C 0.47886(12) 0.90386(19) 0.6759(2) 0.0939(14) Uani 1 1 d . . .
H25A H 0.4647 0.9276 0.6537 0.113 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 2.0380(18) 7_546 ?
Co1 O2 2.0380(18) . ?
Co1 O6 2.056(2) 10_567 ?
Co1 O6 2.056(2) 16 ?
Co1 O3 2.1536(19) 11_576 ?
Co1 O3 2.1536(19) 13_566 ?
Co2 O1 1.978(2) . ?
Co2 O5 1.996(2) 16 ?
Co2 O7 2.001(3) . ?
Co2 O3 2.020(2) 11_576 ?
O1 C1 1.261(3) . ?
O2 C1 1.251(3) . ?
O3 C14 1.297(3) . ?
O3 Co2 2.020(2) 11_575 ?
O3 Co1 2.1537(19) 13_566 ?
O4 C14 1.243(3) . ?
O5 C21 1.264(4) . ?
O5 Co2 1.996(2) 16_545 ?
O6 C21 1.242(4) . ?
O6 Co1 2.056(2) 10_557 ?
O7 C22 1.219(5) . ?
O8 C22 1.243(6) . ?
N1 C8 1.414(4) . ?
N1 C15 1.425(4) . ?
N1 C5 1.428(4) . ?
C1 C2 1.496(4) . ?
C2 C7 1.371(4) . ?
C2 C3 1.403(4) . ?
C3 C4 1.381(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.370(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(5) . ?
C6 C7 1.373(4) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.389(4) . ?
C8 C13 1.397(4) . ?
C9 C10 1.361(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.400(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(4) . ?
C11 C14 1.480(4) . ?
C12 C13 1.372(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 C20 1.382(5) . ?
C15 C16 1.385(5) . ?
C16 C17 1.388(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.380(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.380(5) . ?
C18 C21 1.500(4) . ?
C19 C20 1.378(4) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C22 C23 1.498(5) . ?
C23 C25 1.376(6) . ?
C23 C24 1.377(6) . ?
C24 C24 1.382(8) 12_655 ?
C24 H24A 0.9500 . ?
C25 C25 1.421(8) 12_655 ?
C25 H25A 0.9500 . ?

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 86.51(11) 7_546 . ?
O2 Co1 O6 96.00(10) 7_546 10_567 ?
O2 Co1 O6 172.50(8) . 10_567 ?
O2 Co1 O6 172.50(8) 7_546 16 ?
O2 Co1 O6 96.00(10) . 16 ?
O6 Co1 O6 82.40(15) 10_567 16 ?
O2 Co1 O3 95.03(7) 7_546 11_576 ?
O2 Co1 O3 87.70(7) . 11_576 ?
O6 Co1 O3 85.03(8) 10_567 11_576 ?
O6 Co1 O3 92.14(8) 16 11_576 ?
O2 Co1 O3 87.71(7) 7_546 13_566 ?
O2 Co1 O3 95.03(7) . 13_566 ?
O6 Co1 O3 92.14(8) 10_567 13_566 ?
O6 Co1 O3 85.03(8) 16 13_566 ?
O3 Co1 O3 176.25(10) 11_576 13_566 ?
O1 Co2 O5 102.81(9) . 16 ?
O1 Co2 O7 106.59(11) . . ?
O5 Co2 O7 95.81(12) 16 . ?
O1 Co2 O3 101.07(8) . 11_576 ?
O5 Co2 O3 114.15(8) 16 11_576 ?
O7 Co2 O3 133.10(11) . 11_576 ?
C1 O1 Co2 124.56(18) . . ?
C1 O2 Co1 137.03(19) . . ?
C14 O3 Co2 102.12(17) . 11_575 ?
C14 O3 Co1 125.20(18) . 13_566 ?
Co2 O3 Co1 103.10(9) 11_575 13_566 ?
C21 O5 Co2 116.36(18) . 16_545 ?
C21 O6 Co1 148.2(2) . 10_557 ?
C22 O7 Co2 101.2(3) . . ?
C8 N1 C15 119.6(2) . . ?
C8 N1 C5 120.4(2) . . ?
C15 N1 C5 118.9(3) . . ?
O2 C1 O1 126.7(3) . . ?
O2 C1 C2 116.7(3) . . ?
O1 C1 C2 116.6(2) . . ?
C7 C2 C3 118.1(3) . . ?
C7 C2 C1 121.4(3) . . ?
C3 C2 C1 120.5(3) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 N1 119.6(3) . . ?
C6 C5 N1 120.1(3) . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C2 C7 C6 121.7(3) . . ?
C2 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C9 C8 C13 118.6(3) . . ?
C9 C8 N1 121.8(3) . . ?
C13 C8 N1 119.5(3) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C12 C11 C10 118.5(3) . . ?
C12 C11 C14 120.8(3) . . ?
C10 C11 C14 120.7(3) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C8 120.5(3) . . ?
C12 C13 H13A 119.7 . . ?
C8 C13 H13A 119.7 . . ?
O4 C14 O3 120.9(3) . . ?
O4 C14 C11 121.8(3) . . ?
O3 C14 C11 117.3(2) . . ?
C20 C15 C16 120.1(3) . . ?
C20 C15 N1 120.0(3) . . ?
C16 C15 N1 119.9(3) . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 C21 120.6(3) . . ?
C19 C18 C21 119.9(3) . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C15 119.9(3) . . ?
C19 C20 H20A 120.1 . . ?
C15 C20 H20A 120.1 . . ?
O6 C21 O5 125.4(3) . . ?
O6 C21 C18 116.7(3) . . ?
O5 C21 C18 117.8(3) . . ?
O7 C22 O8 121.4(4) . . ?
O7 C22 C23 119.0(4) . . ?
O8 C22 C23 119.6(5) . . ?
C25 C23 C24 119.5(4) . . ?
C25 C23 C22 119.0(4) . . ?
C24 C23 C22 121.4(4) . . ?
C23 C24 C24 120.7(2) . 12_655 ?
C23 C24 H24A 119.7 . . ?
C24 C24 H24A 119.7 12_655 . ?
C23 C25 C25 119.8(3) . 12_655 ?
C23 C25 H25A 120.1 . . ?
C25 C25 H25A 120.1 12_655 . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.34
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.077

# SQUEEZE RESULTS
# 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 -0.005 -0.002 13846 2787 ' '
_platon_squeeze_details          ?

