# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1433005'
_audit_update_record             
;
2015-10-24 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H54 Co6 F12 N8 O43'
_chemical_formula_weight         1724.33

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   17.726(2)
_cell_length_b                   17.726(2)
_cell_length_c                   38.491(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12094(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2728
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      22.43

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6944
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32252
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3179
_reflns_number_gt                2238
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0896P)²+55.0594P] 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         3179
_refine_ls_number_parameters     252
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1660
_refine_ls_wR_factor_gt          0.1439
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.120
_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
C1 C 0.2594(3) 0.6525(3) 0.01200(12) 0.0271(11) Uani 1 1 d . . .
C2 C 0.2759(3) 0.7108(3) 0.03835(12) 0.0232(10) Uani 1 1 d . . .
C3 C 0.3146(5) 0.7500 0.08741(18) 0.0316(17) Uani 1 2 d S . .
C4 C 0.3423(6) 0.7500 0.1241(2) 0.056(2) Uani 1 2 d SDU . .
C5 C 0.4007(3) 0.5299(3) 0.13182(12) 0.0265(11) Uani 1 1 d . . .
C6 C 0.4609(3) 0.5491(3) 0.10622(12) 0.0262(11) Uani 1 1 d . . .
C7 C 0.5000 0.5859(4) 0.05670(18) 0.0270(16) Uani 1 2 d S . .
C8 C 0.5000 0.6155(6) 0.0204(2) 0.060(2) Uani 1 2 d SDU . .
Co1 Co 0.31579(4) 0.56676(4) 0.070053(16) 0.0255(2) Uani 1 1 d . . .
Co2 Co 0.5000 0.51855(6) 0.19757(2) 0.0292(3) Uani 1 2 d S . .
F1 F 0.3476(6) 0.6867(4) 0.1387(2) 0.055(2) Uani 0.50 1 d PDU . .
F2 F 0.2997(6) 0.7968(6) 0.1431(2) 0.080(3) Uani 0.50 1 d PDU . .
F3 F 0.4098(6) 0.7815(5) 0.1271(2) 0.093(3) Uani 0.50 1 d PDU . .
F4 F 0.5607(5) 0.6288(7) 0.0072(2) 0.074(3) Uani 0.50 1 d PDU . .
F5 F 0.4576(5) 0.5717(6) -0.0005(2) 0.078(3) Uani 0.50 1 d PDU . .
F6 F 0.4564(6) 0.6785(5) 0.0184(3) 0.079(3) Uani 0.50 1 d PDU . .
N1 N 0.3009(3) 0.6862(2) 0.06969(11) 0.0286(10) Uani 1 1 d . . .
N2 N 0.4367(2) 0.5725(2) 0.07441(11) 0.0263(9) Uani 1 1 d . . .
O1 O 0.2800(2) 0.58603(19) 0.01933(9) 0.0322(9) Uani 1 1 d . . .
O2 O 0.2249(2) 0.6673(2) -0.01587(9) 0.0353(9) Uani 1 1 d . . .
O3 O 0.33419(19) 0.5362(2) 0.12097(9) 0.0298(8) Uani 1 1 d . . .
O4 O 0.4154(2) 0.5084(2) 0.16203(9) 0.0376(10) Uani 1 1 d . . .
O1W O 0.3234(2) 0.4513(2) 0.05341(10) 0.0387(10) Uani 1 1 d . . .
H1WA H 0.3247 0.4128 0.0666 0.058 Uiso 1 1 d R . .
H1WB H 0.3374 0.4374 0.0333 0.058 Uiso 1 1 d R . .
O2W O 0.2002(2) 0.5413(3) 0.08270(10) 0.0446(10) Uani 1 1 d . . .
H2WA H 0.1947 0.5136 0.0998 0.067 Uiso 1 1 d R . .
H2WB H 0.1724 0.5231 0.0675 0.067 Uiso 1 1 d R . .
O3W O 0.5000 0.6384(3) 0.19072(19) 0.0523(16) Uani 1 2 d S . .
H3W H 0.5396 0.6560 0.1982 0.078 Uiso 1 1 calc R . .
O4W O 0.5000 0.3974(4) 0.20403(17) 0.0543(17) Uani 1 2 d S . .
H4W H 0.4646 0.3791 0.1932 0.081 Uiso 1 1 d R . .
O5W O 0.1280(3) 0.4564(3) 0.03038(14) 0.0762(16) Uani 1 1 d . . .
H5WA H 0.1592 0.4484 0.0154 0.114 Uiso 1 1 d R . .
H5WB H 0.0974 0.4933 0.0300 0.114 Uiso 1 1 d R . .
O6W O 0.6134(6) 0.7500 0.2180(3) 0.116(3) Uani 1 2 d S . .
H6W H 0.6243 0.7081 0.2253 0.174 Uiso 1 1 d R . .
O7W O 0.5723(5) 0.3584(5) 0.0900(3) 0.182(5) Uani 1 1 d . . .
H7WA H 0.5733 0.3158 0.0980 0.273 Uiso 1 1 d R . .
H7WB H 0.6036 0.3756 0.0997 0.273 Uiso 1 1 d R . .
O8W O 0.5000 0.7500 0.2736(16) 0.61(5) Uani 1 4 d S . .
H8W H 0.5401 0.7500 0.2855 0.918 Uiso 1 2 d SR . .
O9W O 0.5816(17) 0.8359(17) 0.3318(9) 0.81(5) Uani 1 1 d . . .
H9WA H 0.5695 0.8749 0.3217 1.216 Uiso 1 1 d R . .
H9WB H 0.5837 0.8516 0.3518 1.216 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 1.262(6) . ?
C1 O1 1.265(6) . ?
C1 C2 1.478(6) . ?
C2 N1 1.358(6) . ?
C2 C2 1.389(9) 29_565 ?
C3 N1 1.343(5) . ?
C3 N1 1.343(5) 29_565 ?
C3 C4 1.495(11) . ?
C4 F1 1.259(8) 29_565 ?
C4 F1 1.259(8) . ?
C4 F3 1.325(12) . ?
C4 F3 1.325(12) 29_565 ?
C4 F2 1.341(11) . ?
C4 F2 1.341(11) 29_565 ?
C5 O4 1.251(6) . ?
C5 O3 1.256(6) . ?
C5 C6 1.492(7) . ?
C6 N2 1.362(6) . ?
C6 C6 1.386(10) 22_655 ?
C7 N2 1.334(5) 22_655 ?
C7 N2 1.334(5) . ?
C7 C8 1.494(11) . ?
C8 F4 1.213(8) 22_655 ?
C8 F4 1.213(8) . ?
C8 F5 1.347(11) . ?
C8 F5 1.347(11) 22_655 ?
C8 F6 1.359(11) 22_655 ?
C8 F6 1.359(11) . ?
Co1 O3 2.059(3) . ?
Co1 O1 2.081(3) . ?
Co1 N1 2.133(4) . ?
Co1 O1W 2.149(4) . ?
Co1 N2 2.152(4) . ?
Co1 O2W 2.154(4) . ?
Co2 O2 2.036(4) 31_665 ?
Co2 O2 2.036(4) 12_454 ?
Co2 O4 2.038(4) . ?
Co2 O4 2.038(4) 22_655 ?
Co2 O3W 2.141(6) . ?
Co2 O4W 2.162(6) . ?
F1 F2 0.913(12) 29_565 ?
F1 F3 1.317(12) 29_565 ?
F2 F1 0.913(12) 29_565 ?
F2 F2 1.66(2) 29_565 ?
F3 F3 1.117(19) 29_565 ?
F3 F1 1.317(12) 29_565 ?
F4 F6 1.026(13) 22_655 ?
F4 F5 1.105(13) 22_655 ?
F5 F4 1.105(13) 22_655 ?
F5 F5 1.503(19) 22_655 ?
F6 F4 1.026(13) 22_655 ?
F6 F6 1.54(2) 22_655 ?
O2 Co2 2.036(4) 11_544 ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8255 . ?
O2W H2WB 0.8290 . ?
O3W H3W 0.8200 . ?
O4W H4W 0.8198 . ?
O5W H5WA 0.8116 . ?
O5W H5WB 0.8500 . ?
O6W H6W 0.8182 . ?
O7W H7WA 0.8156 . ?
O7W H7WB 0.7328 . ?
O8W H8W 0.8454 . ?
O9W H9WA 0.8200 . ?
O9W H9WB 0.8200 . ?

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 121.5(5) . . ?
O2 C1 C2 122.3(4) . . ?
O1 C1 C2 116.2(4) . . ?
N1 C2 C2 108.8(3) . 29_565 ?
N1 C2 C1 116.7(4) . . ?
C2 C2 C1 134.4(3) 29_565 . ?
N1 C3 N1 114.8(6) . 29_565 ?
N1 C3 C4 122.6(3) . . ?
N1 C3 C4 122.6(3) 29_565 . ?
F1 C4 F1 126.2(10) 29_565 . ?
F1 C4 F3 61.2(6) 29_565 . ?
F1 C4 F3 105.7(9) . . ?
F1 C4 F3 105.7(9) 29_565 29_565 ?
F1 C4 F3 61.2(6) . 29_565 ?
F3 C4 F3 49.9(10) . 29_565 ?
F1 C4 F2 41.0(6) 29_565 . ?
F1 C4 F2 110.5(10) . . ?
F3 C4 F2 101.5(7) . . ?
F3 C4 F2 136.2(9) 29_565 . ?
F1 C4 F2 110.5(10) 29_565 29_565 ?
F1 C4 F2 41.0(6) . 29_565 ?
F3 C4 F2 136.2(9) . 29_565 ?
F3 C4 F2 101.5(7) 29_565 29_565 ?
F2 C4 F2 76.5(12) . 29_565 ?
F1 C4 C3 116.5(5) 29_565 . ?
F1 C4 C3 116.5(5) . . ?
F3 C4 C3 112.3(8) . . ?
F3 C4 C3 112.3(8) 29_565 . ?
F2 C4 C3 109.3(8) . . ?
F2 C4 C3 109.3(8) 29_565 . ?
O4 C5 O3 122.1(5) . . ?
O4 C5 C6 122.3(4) . . ?
O3 C5 C6 115.6(4) . . ?
N2 C6 C6 108.4(3) . 22_655 ?
N2 C6 C5 116.0(4) . . ?
C6 C6 C5 135.7(3) 22_655 . ?
N2 C7 N2 114.5(6) 22_655 . ?
N2 C7 C8 122.7(3) 22_655 . ?
N2 C7 C8 122.7(3) . . ?
F4 C8 F4 125.1(11) 22_655 . ?
F4 C8 F5 50.8(7) 22_655 . ?
F4 C8 F5 111.0(11) . . ?
F4 C8 F5 111.0(11) 22_655 22_655 ?
F4 C8 F5 50.8(7) . 22_655 ?
F5 C8 F5 67.8(11) . 22_655 ?
F4 C8 F6 108.7(10) 22_655 22_655 ?
F4 C8 F6 46.6(7) . 22_655 ?
F5 C8 F6 139.2(9) . 22_655 ?
F5 C8 F6 97.1(7) 22_655 22_655 ?
F4 C8 F6 46.6(7) 22_655 . ?
F4 C8 F6 108.7(10) . . ?
F5 C8 F6 97.1(7) . . ?
F5 C8 F6 139.2(9) 22_655 . ?
F6 C8 F6 69.2(11) 22_655 . ?
F4 C8 C7 117.4(6) 22_655 . ?
F4 C8 C7 117.4(6) . . ?
F5 C8 C7 110.9(7) . . ?
F5 C8 C7 110.9(7) 22_655 . ?
F6 C8 C7 109.9(8) 22_655 . ?
F6 C8 C7 109.9(7) . . ?
O3 Co1 O1 169.82(15) . . ?
O3 Co1 N1 106.66(16) . . ?
O1 Co1 N1 78.08(14) . . ?
O3 Co1 O1W 91.34(15) . . ?
O1 Co1 O1W 84.01(14) . . ?
N1 Co1 O1W 161.98(15) . . ?
O3 Co1 N2 77.33(14) . . ?
O1 Co1 N2 111.65(16) . . ?
N1 Co1 N2 94.37(17) . . ?
O1W Co1 N2 90.36(15) . . ?
O3 Co1 O2W 83.14(15) . . ?
O1 Co1 O2W 87.49(16) . . ?
N1 Co1 O2W 95.28(17) . . ?
O1W Co1 O2W 85.83(16) . . ?
N2 Co1 O2W 160.01(16) . . ?
O2 Co2 O2 92.1(2) 31_665 12_454 ?
O2 Co2 O4 177.66(15) 31_665 . ?
O2 Co2 O4 86.50(15) 12_454 . ?
O2 Co2 O4 86.50(15) 31_665 22_655 ?
O2 Co2 O4 177.66(16) 12_454 22_655 ?
O4 Co2 O4 94.8(2) . 22_655 ?
O2 Co2 O3W 91.64(18) 31_665 . ?
O2 Co2 O3W 91.64(18) 12_454 . ?
O4 Co2 O3W 90.31(18) . . ?
O4 Co2 O3W 90.31(19) 22_655 . ?
O2 Co2 O4W 88.69(17) 31_665 . ?
O2 Co2 O4W 88.69(17) 12_454 . ?
O4 Co2 O4W 89.37(17) . . ?
O4 Co2 O4W 89.37(17) 22_655 . ?
O3W Co2 O4W 179.5(3) . . ?
F2 F1 C4 74.3(9) 29_565 . ?
F2 F1 F3 134.8(11) 29_565 29_565 ?
C4 F1 F3 61.9(7) . 29_565 ?
F1 F2 C4 64.7(8) 29_565 . ?
F1 F2 F2 108.6(9) 29_565 29_565 ?
C4 F2 F2 51.7(6) . 29_565 ?
F3 F3 F1 115.4(5) 29_565 29_565 ?
F3 F3 C4 65.1(5) 29_565 . ?
F1 F3 C4 56.9(5) 29_565 . ?
F6 F4 F5 144.3(12) 22_655 22_655 ?
F6 F4 C8 74.3(9) 22_655 . ?
F5 F4 C8 70.9(9) 22_655 . ?
F4 F5 C8 58.3(6) 22_655 . ?
F4 F5 F5 107.1(7) 22_655 22_655 ?
C8 F5 F5 56.1(5) . 22_655 ?
F4 F6 C8 59.2(7) 22_655 . ?
F4 F6 F6 107.2(8) 22_655 22_655 ?
C8 F6 F6 55.4(5) . 22_655 ?
C3 N1 C2 103.8(4) . . ?
C3 N1 Co1 144.1(4) . . ?
C2 N1 Co1 111.4(3) . . ?
C7 N2 C6 104.4(4) . . ?
C7 N2 Co1 143.7(4) . . ?
C6 N2 Co1 111.7(3) . . ?
C1 O1 Co1 116.7(3) . . ?
C1 O2 Co2 135.2(3) . 11_544 ?
C5 O3 Co1 119.3(3) . . ?
C5 O4 Co2 138.6(3) . . ?
Co1 O1W H1WA 126.0 . . ?
Co1 O1W H1WB 124.5 . . ?
H1WA O1W H1WB 107.7 . . ?
Co1 O2W H2WA 114.5 . . ?
Co1 O2W H2WB 119.1 . . ?
H2WA O2W H2WB 105.1 . . ?
Co2 O3W H3W 109.5 . . ?
Co2 O4W H4W 109.5 . . ?
H5WA O5W H5WB 123.9 . . ?
H7WA O7W H7WB 100.3 . . ?
H9WA O9W H9WB 99.7 . . ?

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
O2 C1 C2 N1 168.5(5) . . . . ?
O1 C1 C2 N1 -9.5(7) . . . . ?
O2 C1 C2 C2 -15.8(7) . . . 29_565 ?
O1 C1 C2 C2 166.1(3) . . . 29_565 ?
N1 C3 C4 F1 -174.8(9) . . . 29_565 ?
N1 C3 C4 F1 4.7(14) 29_565 . . 29_565 ?
N1 C3 C4 F1 -4.7(14) . . . . ?
N1 C3 C4 F1 174.8(9) 29_565 . . . ?
N1 C3 C4 F3 117.3(8) . . . . ?
N1 C3 C4 F3 -63.1(11) 29_565 . . . ?
N1 C3 C4 F3 63.1(11) . . . 29_565 ?
N1 C3 C4 F3 -117.3(8) 29_565 . . 29_565 ?
N1 C3 C4 F2 -130.8(8) . . . . ?
N1 C3 C4 F2 48.8(12) 29_565 . . . ?
N1 C3 C4 F2 -48.8(12) . . . 29_565 ?
N1 C3 C4 F2 130.8(8) 29_565 . . 29_565 ?
O4 C5 C6 N2 -179.4(5) . . . . ?
O3 C5 C6 N2 1.2(7) . . . . ?
O4 C5 C6 C6 1.0(7) . . . 22_655 ?
O3 C5 C6 C6 -178.4(3) . . . 22_655 ?
N2 C7 C8 F4 -176.8(10) 22_655 . . 22_655 ?
N2 C7 C8 F4 1.4(15) . . . 22_655 ?
N2 C7 C8 F4 -1.4(15) 22_655 . . . ?
N2 C7 C8 F4 176.8(10) . . . . ?
N2 C7 C8 F5 127.6(7) 22_655 . . . ?
N2 C7 C8 F5 -54.2(11) . . . . ?
N2 C7 C8 F5 54.2(11) 22_655 . . 22_655 ?
N2 C7 C8 F5 -127.6(7) . . . 22_655 ?
N2 C7 C8 F6 -51.9(11) 22_655 . . 22_655 ?
N2 C7 C8 F6 126.2(8) . . . 22_655 ?
N2 C7 C8 F6 -126.2(8) 22_655 . . . ?
N2 C7 C8 F6 51.9(11) . . . . ?
F1 C4 F1 F2 79.6(17) 29_565 . . 29_565 ?
F3 C4 F1 F2 145.1(12) . . . 29_565 ?
F3 C4 F1 F2 168.4(12) 29_565 . . 29_565 ?
F2 C4 F1 F2 36.0(11) . . . 29_565 ?
C3 C4 F1 F2 -89.4(12) . . . 29_565 ?
F1 C4 F1 F3 -88.9(15) 29_565 . . 29_565 ?
F3 C4 F1 F3 -23.3(7) . . . 29_565 ?
F2 C4 F1 F3 -132.4(10) . . . 29_565 ?
F2 C4 F1 F3 -168.4(12) 29_565 . . 29_565 ?
C3 C4 F1 F3 102.2(10) . . . 29_565 ?
F1 C4 F2 F1 122.1(14) . . . 29_565 ?
F3 C4 F2 F1 10.3(11) . . . 29_565 ?
F3 C4 F2 F1 52.8(16) 29_565 . . 29_565 ?
F2 C4 F2 F1 145.5(8) 29_565 . . 29_565 ?
C3 C4 F2 F1 -108.5(10) . . . 29_565 ?
F1 C4 F2 F2 -145.5(8) 29_565 . . 29_565 ?
F1 C4 F2 F2 -23.4(6) . . . 29_565 ?
F3 C4 F2 F2 -135.1(9) . . . 29_565 ?
F3 C4 F2 F2 -92.7(12) 29_565 . . 29_565 ?
C3 C4 F2 F2 106.0(8) . . . 29_565 ?
F1 C4 F3 F3 150.1(6) 29_565 . . 29_565 ?
F1 C4 F3 F3 27.0(6) . . . 29_565 ?
F2 C4 F3 F3 142.4(8) . . . 29_565 ?
F2 C4 F3 F3 59.9(11) 29_565 . . 29_565 ?
C3 C4 F3 F3 -101.0(6) . . . 29_565 ?
F1 C4 F3 F1 -123.1(11) . . . 29_565 ?
F3 C4 F3 F1 -150.1(6) 29_565 . . 29_565 ?
F2 C4 F3 F1 -7.7(8) . . . 29_565 ?
F2 C4 F3 F1 -90.2(13) 29_565 . . 29_565 ?
C3 C4 F3 F1 108.9(6) . . . 29_565 ?
F4 C8 F4 F6 82.8(18) 22_655 . . 22_655 ?
F5 C8 F4 F6 138.9(11) . . . 22_655 ?
F5 C8 F4 F6 172.4(12) 22_655 . . 22_655 ?
F6 C8 F4 F6 33.3(10) . . . 22_655 ?
C7 C8 F4 F6 -92.2(12) . . . 22_655 ?
F4 C8 F4 F5 -89.5(18) 22_655 . . 22_655 ?
F5 C8 F4 F5 -33.4(10) . . . 22_655 ?
F6 C8 F4 F5 -172.4(12) 22_655 . . 22_655 ?
F6 C8 F4 F5 -139.1(11) . . . 22_655 ?
C7 C8 F4 F5 95.5(11) . . . 22_655 ?
F4 C8 F5 F4 -118.8(14) . . . 22_655 ?
F5 C8 F5 F4 -146.3(8) 22_655 . . 22_655 ?
F6 C8 F5 F4 -71.8(15) 22_655 . . 22_655 ?
F6 C8 F5 F4 -5.6(9) . . . 22_655 ?
C7 C8 F5 F4 108.9(8) . . . 22_655 ?
F4 C8 F5 F5 146.3(8) 22_655 . . 22_655 ?
F4 C8 F5 F5 27.5(7) . . . 22_655 ?
F6 C8 F5 F5 74.4(12) 22_655 . . 22_655 ?
F6 C8 F5 F5 140.7(8) . . . 22_655 ?
C7 C8 F5 F5 -104.9(7) . . . 22_655 ?
F4 C8 F6 F4 121.0(14) . . . 22_655 ?
F5 C8 F6 F4 6.0(10) . . . 22_655 ?
F5 C8 F6 F4 70.0(16) 22_655 . . 22_655 ?
F6 C8 F6 F4 146.2(8) 22_655 . . 22_655 ?
C7 C8 F6 F4 -109.3(9) . . . 22_655 ?
F4 C8 F6 F6 -146.2(8) 22_655 . . 22_655 ?
F4 C8 F6 F6 -25.2(7) . . . 22_655 ?
F5 C8 F6 F6 -140.3(8) . . . 22_655 ?
F5 C8 F6 F6 -76.2(12) 22_655 . . 22_655 ?
C7 C8 F6 F6 104.5(7) . . . 22_655 ?
N1 C3 N1 C2 -0.6(9) 29_565 . . . ?
C4 C3 N1 C2 179.0(8) . . . . ?
N1 C3 N1 Co1 168.8(2) 29_565 . . . ?
C4 C3 N1 Co1 -11.6(13) . . . . ?
C2 C2 N1 C3 0.4(5) 29_565 . . . ?
C1 C2 N1 C3 177.1(5) . . . . ?
C2 C2 N1 Co1 -172.99(15) 29_565 . . . ?
C1 C2 N1 Co1 3.7(6) . . . . ?
O3 Co1 N1 C3 21.4(8) . . . . ?
O1 Co1 N1 C3 -167.9(8) . . . . ?
O1W Co1 N1 C3 -161.5(7) . . . . ?
N2 Co1 N1 C3 -56.7(8) . . . . ?
O2W Co1 N1 C3 105.8(8) . . . . ?
O3 Co1 N1 C2 -169.7(3) . . . . ?
O1 Co1 N1 C2 1.0(3) . . . . ?
O1W Co1 N1 C2 7.5(8) . . . . ?
N2 Co1 N1 C2 112.3(4) . . . . ?
O2W Co1 N1 C2 -85.3(4) . . . . ?
N2 C7 N2 C6 0.4(8) 22_655 . . . ?
C8 C7 N2 C6 -177.9(7) . . . . ?
N2 C7 N2 Co1 -173.16(18) 22_655 . . . ?
C8 C7 N2 Co1 8.5(12) . . . . ?
C6 C6 N2 C7 -0.2(5) 22_655 . . . ?
C5 C6 N2 C7 -180.0(5) . . . . ?
C6 C6 N2 Co1 175.68(14) 22_655 . . . ?
C5 C6 N2 Co1 -4.0(5) . . . . ?
O3 Co1 N2 C7 177.3(7) . . . . ?
O1 Co1 N2 C7 2.3(8) . . . . ?
N1 Co1 N2 C7 -76.6(7) . . . . ?
O1W Co1 N2 C7 86.0(7) . . . . ?
O2W Co1 N2 C7 164.7(7) . . . . ?
O3 Co1 N2 C6 4.0(3) . . . . ?
O1 Co1 N2 C6 -171.0(3) . . . . ?
N1 Co1 N2 C6 110.1(3) . . . . ?
O1W Co1 N2 C6 -87.3(3) . . . . ?
O2W Co1 N2 C6 -8.6(7) . . . . ?
O2 C1 O1 Co1 -167.7(4) . . . . ?
C2 C1 O1 Co1 10.4(6) . . . . ?
O3 Co1 O1 C1 112.3(8) . . . . ?
N1 Co1 O1 C1 -6.5(4) . . . . ?
O1W Co1 O1 C1 175.5(4) . . . . ?
N2 Co1 O1 C1 -96.5(4) . . . . ?
O2W Co1 O1 C1 89.4(4) . . . . ?
O1 C1 O2 Co2 -136.8(4) . . . 11_544 ?
C2 C1 O2 Co2 45.3(8) . . . 11_544 ?
O4 C5 O3 Co1 -176.8(4) . . . . ?
C6 C5 O3 Co1 2.6(6) . . . . ?
O1 Co1 O3 C5 148.9(7) . . . . ?
N1 Co1 O3 C5 -94.5(4) . . . . ?
O1W Co1 O3 C5 86.3(4) . . . . ?
N2 Co1 O3 C5 -3.7(4) . . . . ?
O2W Co1 O3 C5 172.0(4) . . . . ?
O3 C5 O4 Co2 -155.0(4) . . . . ?
C6 C5 O4 Co2 25.6(9) . . . . ?
O2 Co2 O4 C5 -163(4) 31_665 . . . ?
O2 Co2 O4 C5 142.1(6) 12_454 . . . ?
O4 Co2 O4 C5 -39.9(7) 22_655 . . . ?
O3W Co2 O4 C5 50.4(6) . . . . ?
O4W Co2 O4 C5 -129.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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 1433006'
_audit_update_record             
;
2015-10-24 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H24 F18 Mn7 N15 O24'
_chemical_formula_weight         1849.34

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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'I-43d '
_symmetry_space_group_name_Hall  'I -4bd 2c 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'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   32.9672(2)
_cell_length_b                   32.9672(2)
_cell_length_c                   32.9672(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     35830.0(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       polyhedra
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14560
_exptl_absorpt_coefficient_mu    8.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.235
_exptl_absorpt_correction_T_max  0.249
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15651
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         61.11
_reflns_number_total             4203
_reflns_number_gt                2217
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0932P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.100(14)
_refine_ls_number_reflns         4203
_refine_ls_number_parameters     321
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.2056
_refine_ls_wR_factor_gt          0.1877
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.103
_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 0.1184(4) 0.6497(3) 0.0757(3) 0.134(4) Uani 1 1 d . . .
C2 C 0.1010(3) 0.6185(2) 0.0471(2) 0.094(3) Uani 1 1 d . . .
C3 C 0.0897(3) 0.6169(3) 0.0070(3) 0.099(3) Uani 1 1 d . . .
C4 C 0.0894(3) 0.6480(2) -0.0274(3) 0.102(3) Uani 1 1 d U . .
C5 C 0.0847(3) 0.5596(3) 0.0329(3) 0.087(3) Uani 1 1 d . . .
C6 C 0.0760(3) 0.5157(3) 0.0383(4) 0.106(3) Uani 1 1 d . . .
C7 C 0.1931(3) 0.5339(3) 0.1160(4) 0.135(4) Uani 1 1 d . . .
C8 C 0.1640(2) 0.5011(2) 0.1310(3) 0.083(2) Uani 1 1 d . . .
C9 C 0.1669(2) 0.4602(3) 0.1393(3) 0.094(3) Uani 1 1 d U . .
C10 C 0.1980(4) 0.4279(3) 0.1319(4) 0.141(4) Uani 1 1 d . . .
C11 C 0.1090(2) 0.4811(3) 0.1543(2) 0.078(2) Uani 1 1 d U . .
C12 C 0.0655(3) 0.4796(3) 0.1680(3) 0.102(3) Uani 1 1 d . . .
C13 C 0.1891(6) 0.7131(8) 0.1523(4) 0.276(13) Uani 1 1 d . . .
H13A H 0.2097 0.7335 0.1453 0.414 Uiso 1 1 calc R . .
H13B H 0.1976 0.6866 0.1420 0.414 Uiso 1 1 calc R . .
H13C H 0.1860 0.7118 0.1818 0.414 Uiso 1 1 calc R . .
C14 C 0.1109(5) 0.7263(4) 0.1596(4) 0.168(6) Uani 1 1 d . . .
H14A H 0.1118 0.7046 0.1798 0.252 Uiso 1 1 calc R . .
H14B H 0.0870 0.7228 0.1423 0.252 Uiso 1 1 calc R . .
H14C H 0.1094 0.7526 0.1733 0.252 Uiso 1 1 calc R . .
F1 F 0.0581(2) 0.49834(15) 0.0080(2) 0.150(3) Uani 1 1 d . . .
F2 F 0.1076(3) 0.49571(18) 0.0492(3) 0.177(3) Uani 1 1 d . . .
F3 F 0.0537(3) 0.50657(18) 0.0694(2) 0.156(3) Uani 1 1 d . . .
F4 F 0.0615(2) 0.4667(3) 0.2031(2) 0.195(3) Uani 1 1 d . . .
F5 F 0.0444(2) 0.4548(3) 0.1465(3) 0.196(4) Uani 1 1 d . . .
F6 F 0.0470(2) 0.5136(3) 0.1606(3) 0.203(3) Uani 1 1 d . . .
Mn1 Mn 0.11722(4) 0.57911(4) 0.12967(4) 0.0838(4) Uani 1 1 d . . .
Mn2 Mn 0.06778(4) 0.56778(4) -0.06778(4) 0.0808(6) Uani 1 3 d S . .
Mn3 Mn 0.10248(9) 0.72850(5) 0.01999(6) 0.1684(10) Uani 1 1 d . . .
N1 N 0.0970(2) 0.5808(2) 0.0633(2) 0.090(2) Uani 1 1 d . . .
N2 N 0.08009(19) 0.57749(18) -0.0032(2) 0.0744(18) Uani 1 1 d . . .
N3 N 0.12690(19) 0.5141(2) 0.14031(17) 0.0716(17) Uani 1 1 d U . .
N4 N 0.1309(2) 0.4456(2) 0.1532(2) 0.086(2) Uani 1 1 d U . .
N5 N 0.1493(7) 0.7247(3) 0.1334(3) 0.235(8) Uani 1 1 d . . .
H5A H 0.1445 0.7068 0.1125 0.282 Uiso 1 1 calc R . .
H5B H 0.1526 0.7499 0.1218 0.282 Uiso 1 1 calc R . .
O1 O 0.1283(3) 0.6410(2) 0.10942(19) 0.124(2) Uani 1 1 d . . .
O2 O 0.1155(4) 0.6885(2) 0.0639(3) 0.196(4) Uani 1 1 d U . .
O3 O 0.0943(3) 0.6832(2) -0.0206(2) 0.147(3) Uani 1 1 d U . .
O4 O 0.0795(2) 0.63293(16) -0.06156(19) 0.102(2) Uani 1 1 d . . .
O5 O 0.17887(17) 0.56796(17) 0.1139(2) 0.108(2) Uani 1 1 d . . .
O6 O 0.2299(2) 0.5247(2) 0.1092(4) 0.213(5) Uani 1 1 d . . .
O7 O 0.2283(3) 0.4353(3) 0.1107(4) 0.248(5) Uani 1 1 d . . .
O8 O 0.19253(19) 0.39578(18) 0.1501(2) 0.121(2) Uani 1 1 d . . .


_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 1.195(12) . ?
C1 O2 1.340(12) . ?
C1 C2 1.508(13) . ?
C2 N1 1.359(10) . ?
C2 C3 1.372(12) . ?
C3 N2 1.379(11) . ?
C3 C4 1.530(12) . ?
C4 O3 1.192(10) . ?
C4 O4 1.275(10) . ?
C5 N1 1.290(11) . ?
C5 N2 1.339(11) . ?
C5 C6 1.484(12) . ?
C6 F2 1.284(11) . ?
C6 F1 1.294(11) . ?
C6 F3 1.298(12) . ?
C7 O5 1.220(12) . ?
C7 O6 1.271(12) . ?
C7 C8 1.524(13) . ?
C8 N3 1.332(9) . ?
C8 C9 1.380(11) . ?
C9 N4 1.360(10) . ?
C9 C10 1.499(14) . ?
C10 O8 1.232(12) . ?
C10 O7 1.242(13) . ?
C11 N3 1.322(10) . ?
C11 N4 1.374(10) . ?
C11 C12 1.504(12) . ?
C12 F4 1.241(11) . ?
C12 F5 1.284(12) . ?
C12 F6 1.299(12) . ?
C13 N5 1.50(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N5 1.53(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Mn1 O5 2.130(6) . ?
Mn1 O8 2.152(6) 19_554 ?
Mn1 O1 2.176(7) . ?
Mn1 N3 2.195(7) . ?
Mn1 N4 2.252(7) 19_554 ?
Mn1 N1 2.286(7) . ?
Mn2 N2 2.190(7) . ?
Mn2 N2 2.190(7) 11_455 ?
Mn2 N2 2.190(7) 8 ?
Mn2 O4 2.192(6) . ?
Mn2 O4 2.192(6) 8 ?
Mn2 O4 2.192(6) 11_455 ?
Mn3 O2 2.006(9) . ?
Mn3 O3 2.024(7) . ?
Mn3 O6 2.026(8) 30_455 ?
Mn3 O7 2.066(10) 30_455 ?
N4 Mn1 2.252(7) 42_445 ?
N5 H5A 0.9200 . ?
N5 H5B 0.9200 . ?
O6 Mn3 2.026(8) 36_554 ?
O7 Mn3 2.066(10) 36_554 ?
O8 Mn1 2.152(6) 42_445 ?

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 121.2(9) . . ?
O1 C1 C2 121.5(8) . . ?
O2 C1 C2 116.4(9) . . ?
N1 C2 C3 108.6(7) . . ?
N1 C2 C1 114.4(8) . . ?
C3 C2 C1 136.9(8) . . ?
C2 C3 N2 109.6(8) . . ?
C2 C3 C4 133.6(8) . . ?
N2 C3 C4 116.6(8) . . ?
O3 C4 O4 125.4(8) . . ?
O3 C4 C3 120.8(8) . . ?
O4 C4 C3 113.3(7) . . ?
N1 C5 N2 119.2(8) . . ?
N1 C5 C6 119.8(9) . . ?
N2 C5 C6 121.0(8) . . ?
F2 C6 F1 111.0(9) . . ?
F2 C6 F3 96.8(9) . . ?
F1 C6 F3 104.4(8) . . ?
F2 C6 C5 112.1(8) . . ?
F1 C6 C5 115.3(9) . . ?
F3 C6 C5 115.5(9) . . ?
O5 C7 O6 125.1(9) . . ?
O5 C7 C8 115.4(8) . . ?
O6 C7 C8 119.3(9) . . ?
N3 C8 C9 109.3(7) . . ?
N3 C8 C7 115.2(7) . . ?
C9 C8 C7 135.4(8) . . ?
N4 C9 C8 110.7(7) . . ?
N4 C9 C10 113.7(8) . . ?
C8 C9 C10 135.2(8) . . ?
O8 C10 O7 124.2(10) . . ?
O8 C10 C9 115.5(9) . . ?
O7 C10 C9 120.1(9) . . ?
N3 C11 N4 117.1(7) . . ?
N3 C11 C12 123.9(8) . . ?
N4 C11 C12 118.8(8) . . ?
F4 C12 F5 103.9(10) . . ?
F4 C12 F6 114.9(10) . . ?
F5 C12 F6 101.0(9) . . ?
F4 C12 C11 113.1(8) . . ?
F5 C12 C11 111.7(9) . . ?
F6 C12 C11 111.4(8) . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 Mn1 O8 171.4(3) . 19_554 ?
O5 Mn1 O1 85.8(3) . . ?
O8 Mn1 O1 86.0(3) 19_554 . ?
O5 Mn1 N3 74.4(2) . . ?
O8 Mn1 N3 113.9(3) 19_554 . ?
O1 Mn1 N3 160.0(3) . . ?
O5 Mn1 N4 104.7(3) . 19_554 ?
O8 Mn1 N4 72.8(2) 19_554 19_554 ?
O1 Mn1 N4 92.8(2) . 19_554 ?
N3 Mn1 N4 95.4(2) . 19_554 ?
O5 Mn1 N1 92.8(3) . . ?
O8 Mn1 N1 87.8(3) 19_554 . ?
O1 Mn1 N1 74.5(3) . . ?
N3 Mn1 N1 102.7(2) . . ?
N4 Mn1 N1 157.7(2) 19_554 . ?
N2 Mn2 N2 107.2(2) . 11_455 ?
N2 Mn2 N2 107.2(2) . 8 ?
N2 Mn2 N2 107.2(2) 11_455 8 ?
N2 Mn2 O4 74.5(2) . . ?
N2 Mn2 O4 160.7(3) 11_455 . ?
N2 Mn2 O4 90.2(2) 8 . ?
N2 Mn2 O4 160.7(3) . 8 ?
N2 Mn2 O4 90.2(2) 11_455 8 ?
N2 Mn2 O4 74.5(2) 8 8 ?
O4 Mn2 O4 86.3(3) . 8 ?
N2 Mn2 O4 90.2(2) . 11_455 ?
N2 Mn2 O4 74.5(2) 11_455 11_455 ?
N2 Mn2 O4 160.7(3) 8 11_455 ?
O4 Mn2 O4 86.3(3) . 11_455 ?
O4 Mn2 O4 86.3(3) 8 11_455 ?
O2 Mn3 O3 91.1(3) . . ?
O2 Mn3 O6 161.3(5) . 30_455 ?
O3 Mn3 O6 91.9(3) . 30_455 ?
O2 Mn3 O7 84.9(4) . 30_455 ?
O3 Mn3 O7 175.9(3) . 30_455 ?
O6 Mn3 O7 92.1(3) 30_455 30_455 ?
C5 N1 C2 102.7(7) . . ?
C5 N1 Mn1 145.3(6) . . ?
C2 N1 Mn1 111.9(5) . . ?
C5 N2 C3 99.8(7) . . ?
C5 N2 Mn2 145.2(5) . . ?
C3 N2 Mn2 114.8(6) . . ?
C11 N3 C8 103.1(6) . . ?
C11 N3 Mn1 142.7(5) . . ?
C8 N3 Mn1 114.2(5) . . ?
C9 N4 C11 99.6(6) . . ?
C9 N4 Mn1 113.9(5) . 42_445 ?
C11 N4 Mn1 146.0(5) . 42_445 ?
C13 N5 C14 119.8(11) . . ?
C13 N5 H5A 107.4 . . ?
C14 N5 H5A 107.4 . . ?
C13 N5 H5B 107.4 . . ?
C14 N5 H5B 107.4 . . ?
H5A N5 H5B 106.9 . . ?
C1 O1 Mn1 117.7(6) . . ?
C1 O2 Mn3 148.4(8) . . ?
C4 O3 Mn3 149.4(7) . . ?
C4 O4 Mn2 120.6(5) . . ?
C7 O5 Mn1 120.8(6) . . ?
C7 O6 Mn3 147.0(7) . 36_554 ?
C10 O7 Mn3 140.1(10) . 36_554 ?
C10 O8 Mn1 120.1(7) . 42_445 ?

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
O1 C1 C2 N1 1.4(17) . . . . ?
O2 C1 C2 N1 -167.5(11) . . . . ?
O1 C1 C2 C3 -174.0(12) . . . . ?
O2 C1 C2 C3 17(2) . . . . ?
N1 C2 C3 N2 -2.7(11) . . . . ?
C1 C2 C3 N2 172.8(12) . . . . ?
N1 C2 C3 C4 -176.6(10) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 O3 -12.2(19) . . . . ?
N2 C3 C4 O3 174.2(10) . . . . ?
C2 C3 C4 O4 174.5(11) . . . . ?
N2 C3 C4 O4 0.9(13) . . . . ?
N1 C5 C6 F2 -61.8(13) . . . . ?
N2 C5 C6 F2 118.1(11) . . . . ?
N1 C5 C6 F1 169.9(9) . . . . ?
N2 C5 C6 F1 -10.2(14) . . . . ?
N1 C5 C6 F3 47.9(13) . . . . ?
N2 C5 C6 F3 -132.2(10) . . . . ?
O5 C7 C8 N3 -0.9(15) . . . . ?
O6 C7 C8 N3 175.1(11) . . . . ?
O5 C7 C8 C9 -177.3(11) . . . . ?
O6 C7 C8 C9 -1(2) . . . . ?
N3 C8 C9 N4 1.7(11) . . . . ?
C7 C8 C9 N4 178.3(11) . . . . ?
N3 C8 C9 C10 172.7(12) . . . . ?
C7 C8 C9 C10 -11(2) . . . . ?
N4 C9 C10 O8 -21.2(16) . . . . ?
C8 C9 C10 O8 168.0(11) . . . . ?
N4 C9 C10 O7 163.3(13) . . . . ?
C8 C9 C10 O7 -8(2) . . . . ?
N3 C11 C12 F4 -124.8(10) . . . . ?
N4 C11 C12 F4 60.1(12) . . . . ?
N3 C11 C12 F5 118.4(10) . . . . ?
N4 C11 C12 F5 -56.6(11) . . . . ?
N3 C11 C12 F6 6.4(13) . . . . ?
N4 C11 C12 F6 -168.7(8) . . . . ?
N2 C5 N1 C2 1.0(11) . . . . ?
C6 C5 N1 C2 -179.1(8) . . . . ?
N2 C5 N1 Mn1 -173.9(7) . . . . ?
C6 C5 N1 Mn1 6.1(16) . . . . ?
C3 C2 N1 C5 1.1(10) . . . . ?
C1 C2 N1 C5 -175.6(9) . . . . ?
C3 C2 N1 Mn1 177.9(6) . . . . ?
C1 C2 N1 Mn1 1.3(11) . . . . ?
O5 Mn1 N1 C5 87.6(11) . . . . ?
O8 Mn1 N1 C5 -101.0(11) 19_554 . . . ?
O1 Mn1 N1 C5 172.5(12) . . . . ?
N3 Mn1 N1 C5 12.9(12) . . . . ?
N4 Mn1 N1 C5 -130.4(11) 19_554 . . . ?
O5 Mn1 N1 C2 -87.0(6) . . . . ?
O8 Mn1 N1 C2 84.4(6) 19_554 . . . ?
O1 Mn1 N1 C2 -2.1(6) . . . . ?
N3 Mn1 N1 C2 -161.7(6) . . . . ?
N4 Mn1 N1 C2 55.0(11) 19_554 . . . ?
N1 C5 N2 C3 -2.5(11) . . . . ?
C6 C5 N2 C3 177.5(9) . . . . ?
N1 C5 N2 Mn2 171.9(7) . . . . ?
C6 C5 N2 Mn2 -8.0(15) . . . . ?
C2 C3 N2 C5 3.0(10) . . . . ?
C4 C3 N2 C5 178.0(8) . . . . ?
C2 C3 N2 Mn2 -173.6(6) . . . . ?
C4 C3 N2 Mn2 1.5(10) . . . . ?
N2 Mn2 N2 C5 -16.2(11) 11_455 . . . ?
N2 Mn2 N2 C5 98.5(9) 8 . . . ?
O4 Mn2 N2 C5 -176.2(10) . . . . ?
O4 Mn2 N2 C5 -169.3(9) 8 . . . ?
O4 Mn2 N2 C5 -90.0(10) 11_455 . . . ?
N2 Mn2 N2 C3 157.8(6) 11_455 . . . ?
N2 Mn2 N2 C3 -87.5(7) 8 . . . ?
O4 Mn2 N2 C3 -2.2(6) . . . . ?
O4 Mn2 N2 C3 4.7(11) 8 . . . ?
O4 Mn2 N2 C3 84.0(6) 11_455 . . . ?
N4 C11 N3 C8 -3.2(9) . . . . ?
C12 C11 N3 C8 -178.3(8) . . . . ?
N4 C11 N3 Mn1 179.1(6) . . . . ?
C12 C11 N3 Mn1 4.0(13) . . . . ?
C9 C8 N3 C11 0.8(9) . . . . ?
C7 C8 N3 C11 -176.6(8) . . . . ?
C9 C8 N3 Mn1 179.3(6) . . . . ?
C7 C8 N3 Mn1 1.9(10) . . . . ?
O5 Mn1 N3 C11 175.9(9) . . . . ?
O8 Mn1 N3 C11 -1.5(9) 19_554 . . . ?
O1 Mn1 N3 C11 -174.1(8) . . . . ?
N4 Mn1 N3 C11 72.1(8) 19_554 . . . ?
N1 Mn1 N3 C11 -94.7(8) . . . . ?
O5 Mn1 N3 C8 -1.7(6) . . . . ?
O8 Mn1 N3 C8 -179.1(5) 19_554 . . . ?
O1 Mn1 N3 C8 8.4(11) . . . . ?
N4 Mn1 N3 C8 -105.5(6) 19_554 . . . ?
N1 Mn1 N3 C8 87.7(6) . . . . ?
C8 C9 N4 C11 -3.2(10) . . . . ?
C10 C9 N4 C11 -176.3(9) . . . . ?
C8 C9 N4 Mn1 -177.0(6) . . . 42_445 ?
C10 C9 N4 Mn1 9.9(11) . . . 42_445 ?
N3 C11 N4 C9 4.1(9) . . . . ?
C12 C11 N4 C9 179.5(8) . . . . ?
N3 C11 N4 Mn1 173.8(7) . . . 42_445 ?
C12 C11 N4 Mn1 -10.8(14) . . . 42_445 ?
O2 C1 O1 Mn1 164.8(10) . . . . ?
C2 C1 O1 Mn1 -3.5(16) . . . . ?
O5 Mn1 O1 C1 97.1(10) . . . . ?
O8 Mn1 O1 C1 -85.8(10) 19_554 . . . ?
N3 Mn1 O1 C1 87.4(12) . . . . ?
N4 Mn1 O1 C1 -158.3(10) 19_554 . . . ?
N1 Mn1 O1 C1 3.0(10) . . . . ?
O1 C1 O2 Mn3 -178.8(14) . . . . ?
C2 C1 O2 Mn3 -10(3) . . . . ?
O3 Mn3 O2 C1 -5(2) . . . . ?
O6 Mn3 O2 C1 -105(2) 30_455 . . . ?
O7 Mn3 O2 C1 174(2) 30_455 . . . ?
O4 C4 O3 Mn3 169.1(11) . . . . ?
C3 C4 O3 Mn3 -3(2) . . . . ?
O2 Mn3 O3 C4 14.8(18) . . . . ?
O6 Mn3 O3 C4 176.3(18) 30_455 . . . ?
O3 C4 O4 Mn2 -176.0(9) . . . . ?
C3 C4 O4 Mn2 -3.0(12) . . . . ?
N2 Mn2 O4 C4 3.0(7) . . . . ?
N2 Mn2 O4 C4 -94.8(10) 11_455 . . . ?
N2 Mn2 O4 C4 110.8(8) 8 . . . ?
O4 Mn2 O4 C4 -174.7(8) 8 . . . ?
O4 Mn2 O4 C4 -88.2(9) 11_455 . . . ?
O6 C7 O5 Mn1 -176.4(11) . . . . ?
C8 C7 O5 Mn1 -0.7(15) . . . . ?
O1 Mn1 O5 C7 -175.3(10) . . . . ?
N3 Mn1 O5 C7 1.3(9) . . . . ?
N4 Mn1 O5 C7 92.9(10) 19_554 . . . ?
N1 Mn1 O5 C7 -101.1(10) . . . . ?
O5 C7 O6 Mn3 -172.8(13) . . . 36_554 ?
C8 C7 O6 Mn3 12(3) . . . 36_554 ?
O8 C10 O7 Mn3 -130.9(13) . . . 36_554 ?
C9 C10 O7 Mn3 44(2) . . . 36_554 ?
O7 C10 O8 Mn1 -162.0(12) . . . 42_445 ?
C9 C10 O8 Mn1 22.6(15) . . . 42_445 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        61.11
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.067

# SQUEEZE RESULTS
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 0.243 0.151 0.001 13126 3445 ' '
2 0.875 0.000 0.250 10 -1 ' '
3 0.625 0.000 0.750 10 -1 ' '
4 0.250 0.125 0.500 10 -1 ' '
5 0.500 0.250 0.125 10 -1 ' '
6 0.000 0.250 0.875 10 0 ' '
7 0.750 0.375 0.500 10 0 ' '
8 0.125 0.500 0.250 10 -1 ' '
9 0.375 0.500 0.750 10 -1 ' '
10 0.750 0.625 0.000 10 -1 ' '
11 0.500 0.750 0.375 10 0 ' '
12 0.000 0.750 0.625 10 -1 ' '
13 0.250 0.875 0.000 10 0 ' '
_platon_squeeze_details          
;
;
