# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_Tripp-1-Co
_database_code_depnum_ccdc_archive 'CCDC 1060661'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H56 Co7 F18 N16 O18 Si'
_chemical_formula_weight         2312.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   pa-3

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

_cell_length_a                   24.5063(4)
_cell_length_b                   24.5063(4)
_cell_length_c                   24.5063(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     14717.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    99(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4628
_exptl_absorpt_coefficient_mu    6.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_T_max  0.7749
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      99(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            136375
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.61
_diffrn_reflns_theta_max         50.40
_reflns_number_total             2575
_reflns_number_gt                1853
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.2000P)²+80.0000P] 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         2575
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0990
_refine_ls_wR_factor_ref         0.3245
_refine_ls_wR_factor_gt          0.2948
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.005
_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 0.89611(7) 0.02906(7) 0.06681(7) 0.0595(8) Uani 1 1 d . . .
Co2 Co 1.0000 0.0000 0.0000 0.0557(12) Uani 1 6 d S . .
C1 C 0.8134(5) 0.1115(5) 0.1058(4) 0.067(3) Uani 1 1 d . . .
H1A H 0.7906 0.0910 0.0821 0.081 Uiso 1 1 calc R . .
C2 C 0.7905(4) 0.1551(5) 0.1326(4) 0.064(3) Uani 1 1 d . . .
H2A H 0.7527 0.1631 0.1291 0.077 Uiso 1 1 calc R . .
C3 C 0.8249(4) 0.1877(4) 0.1655(4) 0.058(3) Uani 1 1 d . A .
C4 C 0.8784(4) 0.1719(4) 0.1709(4) 0.062(3) Uani 1 1 d . . .
H4A H 0.9025 0.1923 0.1933 0.074 Uiso 1 1 calc R . .
C5 C 0.8971(4) 0.1261(5) 0.1438(5) 0.064(3) Uani 1 1 d . . .
H5A H 0.9341 0.1156 0.1486 0.076 Uiso 1 1 calc R . .
C6 C 0.7935(5) -0.0387(5) 0.0420(5) 0.066(3) Uani 1 1 d . . .
H6A H 0.8071 -0.0377 0.0058 0.080 Uiso 1 1 calc R . .
C7 C 0.7454(5) -0.0653(4) 0.0515(4) 0.059(3) Uani 1 1 d . . .
H7A H 0.7262 -0.0816 0.0221 0.071 Uiso 1 1 calc R . .
C8 C 0.7248(4) -0.0684(4) 0.1032(4) 0.056(3) Uani 1 1 d . B .
C9 C 0.7538(4) -0.0431(4) 0.1443(4) 0.059(3) Uani 1 1 d . . .
H9A H 0.7406 -0.0434 0.1808 0.071 Uiso 1 1 calc R . .
C10 C 0.8021(5) -0.0175(4) 0.1318(5) 0.061(3) Uani 1 1 d . . .
H10A H 0.8221 -0.0014 0.1609 0.073 Uiso 1 1 calc R . .
C11 C 0.8023(4) 0.2363(4) 0.1926(4) 0.055(3) Uani 1 1 d . . .
C12 C 0.7562(4) 0.2614(4) 0.1720(4) 0.055(2) Uani 0.67 1 d P A 1
H12A H 0.7384 0.2471 0.1407 0.066 Uiso 0.67 1 calc PR A 1
C14 C 0.6443(4) -0.0850(4) 0.1605(4) 0.057(3) Uani 0.67 1 d P B 1
H14A H 0.6542 -0.0541 0.1817 0.068 Uiso 0.67 1 calc PR B 1
N12 N 0.7562(4) 0.2614(4) 0.1720(4) 0.055(2) Uani 0.33 1 d P A 2
N14 N 0.6443(4) -0.0850(4) 0.1605(4) 0.057(3) Uani 0.33 1 d P B 2
C13 C 0.6749(4) -0.0992(4) 0.1157(4) 0.056(3) Uani 1 1 d . . .
N1 N 0.8228(4) -0.0138(4) 0.0817(4) 0.062(2) Uani 1 1 d . . .
N2 N 0.8652(4) 0.0958(4) 0.1108(4) 0.063(2) Uani 1 1 d . . .
F1 F 0.8654(2) 0.0637(2) -0.0022(2) 0.0666(17) Uani 1 1 d . . .
F2 F 0.9328(3) -0.0383(3) 0.0316(3) 0.078(2) Uani 1 1 d . . .
F3 F 0.8990(8) -0.1141(7) -0.0398(6) 0.122(6) Uani 0.50 1 d P . .
F4 F 0.8242(11) -0.1101(13) -0.1031(14) 0.229(14) Uani 0.50 1 d P . .
Si1 Si 0.8940(4) -0.1060(4) -0.1060(4) 0.150(8) Uani 0.50 3 d SP . .
O1W O 0.7580(6) 0.0801(9) -0.0281(6) 0.209(8) Uani 1 1 d . . .
O2W O 0.7517(15) -0.0118(16) -0.1049(16) 0.410(19) Uiso 1 1 d . . .
O3W O 0.7683(15) -0.1992(15) -0.0109(15) 0.264(19) Uiso 0.64(3) 1 d P C 1
O4W O 0.7872(14) -0.2751(14) 0.0327(13) 0.137(16) Uiso 0.36(3) 1 d P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 F1 2.040(6) 21_656 ?
Co1 F1 2.036(6) . ?
Co1 F2 2.068(7) . ?
Co1 N2 2.101(9) . ?
Co1 N1 2.112(9) . ?
Co1 F2 2.122(6) 17_665 ?
Co2 F2 2.046(6) 13_755 ?
Co2 F2 2.046(6) 5_645 ?
Co2 F2 2.046(6) 9_654 ?
Co2 F2 2.046(6) . ?
Co2 F2 2.047(6) 21_656 ?
Co2 F2 2.047(6) 17_665 ?
C1 N2 1.334(14) . ?
C1 C2 1.373(15) . ?
C2 C3 1.415(15) . ?
C3 C4 1.373(14) . ?
C3 C11 1.472(14) . ?
C4 C5 1.382(15) . ?
C5 N2 1.347(13) . ?
C6 N1 1.353(14) . ?
C6 C7 1.368(15) . ?
C7 C8 1.364(14) . ?
C8 C9 1.381(14) . ?
C8 C13 1.471(14) . ?
C9 C10 1.374(15) . ?
C10 N1 1.333(13) . ?
C11 C12 1.383(13) . ?
C11 N12 1.379(13) 8_645 ?
C11 C12 1.379(13) 8_645 ?
C12 C11 1.379(13) 11_556 ?
C14 C13 1.383(13) 12_554 ?
C14 C13 1.374(13) . ?
C13 N14 1.383(13) 6 ?
C13 C14 1.383(13) 6 ?
F1 Co1 2.040(6) 17_665 ?
F2 Co1 2.122(6) 21_656 ?
F3 Si1 1.640(18) . ?
F4 Si1 1.71(3) . ?
Si1 F3 1.640(18) 5_645 ?
Si1 F3 1.640(18) 9_654 ?
Si1 F4 1.71(3) 5_645 ?
Si1 F4 1.71(3) 9_654 ?

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
F1 Co1 F1 171.5(2) 21_656 . ?
F1 Co1 F2 82.7(2) 21_656 . ?
F1 Co1 F2 98.4(2) . . ?
F1 Co1 N2 90.4(3) 21_656 . ?
F1 Co1 N2 88.2(3) . . ?
F2 Co1 N2 173.0(3) . . ?
F1 Co1 N1 96.3(3) 21_656 . ?
F1 Co1 N1 92.1(3) . . ?
F2 Co1 N1 92.6(3) . . ?
N2 Co1 N1 89.6(3) . . ?
F1 Co1 F2 90.4(2) 21_656 17_665 ?
F1 Co1 F2 81.4(2) . 17_665 ?
F2 Co1 F2 81.4(3) . 17_665 ?
N2 Co1 F2 97.3(3) . 17_665 ?
N1 Co1 F2 170.4(3) . 17_665 ?
F2 Co2 F2 83.8(3) 13_755 5_645 ?
F2 Co2 F2 83.8(3) 13_755 9_654 ?
F2 Co2 F2 96.2(3) 5_645 9_654 ?
F2 Co2 F2 179.998(1) 13_755 . ?
F2 Co2 F2 96.2(3) 5_645 . ?
F2 Co2 F2 96.2(3) 9_654 . ?
F2 Co2 F2 96.2(3) 13_755 21_656 ?
F2 Co2 F2 83.8(3) 5_645 21_656 ?
F2 Co2 F2 180.0(2) 9_654 21_656 ?
F2 Co2 F2 83.8(3) . 21_656 ?
F2 Co2 F2 96.2(3) 13_755 17_665 ?
F2 Co2 F2 179.999(1) 5_645 17_665 ?
F2 Co2 F2 83.8(3) 9_654 17_665 ?
F2 Co2 F2 83.8(3) . 17_665 ?
F2 Co2 F2 96.2(3) 21_656 17_665 ?
N2 C1 C2 124.6(10) . . ?
C1 C2 C3 118.0(10) . . ?
C4 C3 C2 117.6(10) . . ?
C4 C3 C11 123.0(10) . . ?
C2 C3 C11 119.4(9) . . ?
C5 C4 C3 120.0(10) . . ?
N2 C5 C4 122.9(10) . . ?
N1 C6 C7 123.4(10) . . ?
C8 C7 C6 120.2(10) . . ?
C7 C8 C9 117.6(10) . . ?
C7 C8 C13 122.0(10) . . ?
C9 C8 C13 120.4(9) . . ?
C10 C9 C8 119.0(10) . . ?
N1 C10 C9 124.4(10) . . ?
C12 C11 N12 121.0(10) . 8_645 ?
C12 C11 C12 121.0(10) . 8_645 ?
N12 C11 C12 0.0(11) 8_645 8_645 ?
C12 C11 C3 120.1(10) . . ?
N12 C11 C3 118.9(10) 8_645 . ?
C12 C11 C3 118.9(10) 8_645 . ?
C11 C12 C11 119.0(10) . 11_556 ?
C13 C14 C13 120.1(11) 12_554 . ?
N14 C13 C14 0.0(12) 6 6 ?
N14 C13 C14 119.9(11) 6 . ?
C14 C13 C14 119.9(11) 6 . ?
N14 C13 C8 120.5(10) 6 . ?
C14 C13 C8 120.5(10) 6 . ?
C14 C13 C8 119.4(10) . . ?
C10 N1 C6 115.4(9) . . ?
C10 N1 Co1 121.1(8) . . ?
C6 N1 Co1 123.5(7) . . ?
C1 N2 C5 116.7(9) . . ?
C1 N2 Co1 121.3(7) . . ?
C5 N2 Co1 121.9(7) . . ?
Co1 F1 Co1 99.7(3) 17_665 . ?
Co2 F2 Co1 98.2(3) . . ?
Co2 F2 Co1 96.5(3) . 21_656 ?
Co1 F2 Co1 96.1(3) . 21_656 ?
F3 Si1 F3 93.1(10) 5_645 . ?
F3 Si1 F3 93.1(10) 5_645 9_654 ?
F3 Si1 F3 93.1(10) . 9_654 ?
F3 Si1 F4 91.5(14) 5_645 5_645 ?
F3 Si1 F4 86.2(12) . 5_645 ?
F3 Si1 F4 175.4(15) 9_654 5_645 ?
F3 Si1 F4 175.4(15) 5_645 . ?
F3 Si1 F4 91.5(14) . . ?
F3 Si1 F4 86.2(12) 9_654 . ?
F4 Si1 F4 89.2(15) 5_645 . ?
F3 Si1 F4 86.2(12) 5_645 9_654 ?
F3 Si1 F4 175.4(15) . 9_654 ?
F3 Si1 F4 91.5(14) 9_654 9_654 ?
F4 Si1 F4 89.2(15) 5_645 9_654 ?
F4 Si1 F4 89.2(15) . 9_654 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        50.40
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.165
