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


data_global
_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475

_publ_contact_author             'Yujie Sun'
_publ_contact_author_email       yujiesun@lbl.gov
loop_
_publ_author_name
'Yujie Sun'
'Jianwei Sun'
'Jeffrey R. Long'
'Peidong Yang'
'Christopher J. Chang'
_publ_contact_author_name        'Yujie Sun'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 894807'
#TrackingRef '- CF3PY5CoNCCH3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ((CF3PY5Me2)Co(NCCH3))(CF3SO3)2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H33 Co F9 N8 O6 S2'
_chemical_formula_weight         991.77

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'
S S 0.1246 0.1234 '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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.898(3)
_cell_length_b                   15.593(2)
_cell_length_c                   23.950(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.468(2)
_cell_angle_gamma                90.00
_cell_volume                     8414(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      25.39

_exptl_crystal_description       rod
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4040
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9705
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56510
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         25.42
_reflns_number_total             7767
_reflns_number_gt                6502
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v.2011.4'
_computing_cell_refinement       'Bruker APEX2 v.2011.4'
_computing_data_reduction        'Bruker APEX2 v.2011.4'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          
;
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^)+(0.0879P)^2^+28.1842P] 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         7767
_refine_ls_number_parameters     655
_refine_ls_number_restraints     269
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1627
_refine_ls_wR_factor_gt          0.1519
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.014
_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 0.767176(17) 1.14604(2) 0.670883(17) 0.02376(14) Uani 1 1 d . . .
N1 N 0.85396(11) 1.14031(15) 0.66851(11) 0.0232(5) Uani 1 1 d . . .
N2 N 0.74597(11) 1.03931(16) 0.61208(11) 0.0276(6) Uani 1 1 d . . .
N11 N 0.67942(13) 1.15275(18) 0.67254(13) 0.0341(6) Uani 1 1 d . . .
N3 N 0.79061(11) 1.04433(17) 0.73392(11) 0.0276(6) Uani 1 1 d . . .
F3 F 1.02817(10) 1.10371(18) 0.60674(10) 0.0578(6) Uani 1 1 d . . .
N4 N 0.75249(11) 1.24665(16) 0.60710(11) 0.0276(5) Uani 1 1 d . . .
N5 N 0.79597(11) 1.25069(17) 0.73041(11) 0.0283(6) Uani 1 1 d . . .
F2 F 1.05750(10) 1.20014(16) 0.67279(14) 0.0675(8) Uani 1 1 d . . .
F1 F 1.06096(9) 1.06895(17) 0.69699(11) 0.0579(7) Uani 1 1 d . . .
C12 C 0.93665(14) 1.0575(2) 0.66517(14) 0.0284(6) Uani 1 1 d . . .
H12 H 0.9544 1.0033 0.6642 0.034 Uiso 1 1 calc R . .
C33 C 0.82178(16) 0.9128(2) 0.81589(16) 0.0405(8) Uani 1 1 d . . .
H33 H 0.8331 0.8677 0.8441 0.049 Uiso 1 1 calc R . .
C52 C 0.79544(18) 1.3249(3) 0.81756(16) 0.0460(9) Uani 1 1 d . . .
H52 H 0.7813 1.3288 0.8501 0.055 Uiso 1 1 calc R . .
C13 C 0.96671(14) 1.1322(2) 0.66330(14) 0.0273(6) Uani 1 1 d . . .
C24 C 0.77547(16) 0.9107(2) 0.57682(15) 0.0352(7) Uani 1 1 d . . .
H24 H 0.8050 0.8684 0.5800 0.042 Uiso 1 1 calc R . .
C31 C 0.77024(15) 1.0412(2) 0.77984(15) 0.0344(7) Uani 1 1 d . . .
H31 H 0.7444 1.0855 0.7835 0.041 Uiso 1 1 calc R . .
C40 C 0.85209(14) 1.29989(19) 0.66658(14) 0.0280(7) Uani 1 1 d . . .
C15 C 0.88341(13) 1.21305(18) 0.66649(13) 0.0241(6) Uani 1 1 d . . .
C34 C 0.84218(15) 0.9145(2) 0.76823(15) 0.0344(7) Uani 1 1 d . . .
H34 H 0.8674 0.8702 0.7635 0.041 Uiso 1 1 calc R . .
C55 C 0.83422(13) 1.3085(2) 0.72272(14) 0.0288(7) Uani 1 1 d . . .
C42 C 0.68877(16) 1.3184(2) 0.52104(15) 0.0369(8) Uani 1 1 d . . .
H42 H 0.6514 1.3216 0.4903 0.044 Uiso 1 1 calc R . .
C1 C 0.63204(16) 1.1537(2) 0.67267(16) 0.0402(8) Uani 1 1 d . . .
C43 C 0.73219(17) 1.3781(2) 0.52548(16) 0.0389(8) Uani 1 1 d . . .
H43 H 0.7255 1.4234 0.4975 0.047 Uiso 1 1 calc R . .
C131 C 1.02827(15) 1.1267(2) 0.65970(16) 0.0337(7) Uani 1 1 d . . .
C44 C 0.78585(16) 1.3716(2) 0.57103(15) 0.0348(7) Uani 1 1 d . . .
H44 H 0.8164 1.4122 0.5742 0.042 Uiso 1 1 calc R . .
C2 C 0.57103(19) 1.1530(4) 0.6720(2) 0.0675(15) Uani 1 1 d . . .
H2A H 0.5447 1.1363 0.6325 0.101 Uiso 1 1 calc R . .
H2B H 0.5602 1.2104 0.6816 0.101 Uiso 1 1 calc R . .
H2C H 0.5671 1.1118 0.7014 0.101 Uiso 1 1 calc R . .
C35 C 0.82599(13) 0.98049(19) 0.72754(14) 0.0269(6) Uani 1 1 d . . .
C32 C 0.78504(16) 0.9768(2) 0.82208(15) 0.0403(8) Uani 1 1 d . . .
H32 H 0.7702 0.9770 0.8543 0.048 Uiso 1 1 calc R . .
C14 C 0.94057(13) 1.2104(2) 0.66403(14) 0.0278(6) Uani 1 1 d . . .
H14 H 0.9613 1.2620 0.6629 0.033 Uiso 1 1 calc R . .
C20 C 0.84407(14) 0.98180(19) 0.67124(14) 0.0275(6) Uani 1 1 d . . .
C25 C 0.78653(14) 0.97743(19) 0.61712(13) 0.0272(6) Uani 1 1 d . . .
C45 C 0.79490(14) 1.30560(19) 0.61216(13) 0.0261(6) Uani 1 1 d . . .
C23 C 0.72089(18) 0.9058(2) 0.53147(16) 0.0428(9) Uani 1 1 d . . .
H23 H 0.7129 0.8606 0.5033 0.051 Uiso 1 1 calc R . .
C21 C 0.69289(15) 1.0324(2) 0.56899(14) 0.0347(7) Uani 1 1 d . . .
H21 H 0.6636 1.0747 0.5667 0.042 Uiso 1 1 calc R . .
C51 C 0.77685(16) 1.2604(2) 0.77674(15) 0.0379(8) Uani 1 1 d . . .
H51 H 0.7488 1.2203 0.7815 0.046 Uiso 1 1 calc R . .
C41 C 0.70082(14) 1.2539(2) 0.56232(14) 0.0330(7) Uani 1 1 d . . .
H41 H 0.6710 1.2120 0.5591 0.040 Uiso 1 1 calc R . .
C30 C 0.88251(15) 0.9023(2) 0.67167(17) 0.0357(7) Uani 1 1 d . . .
H30A H 0.8941 0.9024 0.6361 0.054 Uiso 1 1 calc R . .
H30B H 0.8597 0.8503 0.6722 0.054 Uiso 1 1 calc R . .
H30C H 0.9181 0.9036 0.7070 0.054 Uiso 1 1 calc R . .
C11 C 0.87977(13) 1.06325(19) 0.66851(13) 0.0247(6) Uani 1 1 d . . .
C54 C 0.85448(16) 1.3758(2) 0.76240(17) 0.0408(8) Uani 1 1 d . . .
H54 H 0.8817 1.4163 0.7565 0.049 Uiso 1 1 calc R . .
C53 C 0.83517(18) 1.3837(3) 0.81006(18) 0.0500(10) Uani 1 1 d . . .
H53 H 0.8491 1.4293 0.8375 0.060 Uiso 1 1 calc R . .
C50 C 0.89394(16) 1.3734(2) 0.66425(17) 0.0366(8) Uani 1 1 d . . .
H50A H 0.8744 1.4284 0.6651 0.055 Uiso 1 1 calc R . .
H50B H 0.9037 1.3691 0.6277 0.055 Uiso 1 1 calc R . .
H50C H 0.9304 1.3695 0.6985 0.055 Uiso 1 1 calc R . .
C22 C 0.67908(17) 0.9670(2) 0.52813(15) 0.0405(8) Uani 1 1 d . . .
H22 H 0.6412 0.9644 0.4982 0.049 Uiso 1 1 calc R . .
N1S N 1.0185(2) 0.8716(3) 0.6480(3) 0.0792(13) Uani 1 1 d . . .
C1S C 1.0258(2) 0.8827(3) 0.6047(3) 0.0638(12) Uani 1 1 d . . .
N1T N 0.8824(3) 0.9679(4) 0.5114(3) 0.1076(19) Uani 1 1 d . . .
C1T C 0.8658(3) 0.9059(5) 0.4868(3) 0.0840(17) Uani 1 1 d . . .
C2S C 1.0359(3) 0.8993(5) 0.5498(3) 0.100(2) Uani 1 1 d . . .
H2S1 H 0.9994 0.9213 0.5207 0.150 Uiso 1 1 calc R . .
H2S2 H 1.0476 0.8460 0.5350 0.150 Uiso 1 1 calc R . .
H2S3 H 1.0676 0.9419 0.5563 0.150 Uiso 1 1 calc R . .
C2T C 0.8440(4) 0.8278(6) 0.4568(5) 0.158(4) Uani 1 1 d . . .
H2T1 H 0.8680 0.7799 0.4787 0.237 Uiso 1 1 calc R . .
H2T2 H 0.8464 0.8299 0.4168 0.237 Uiso 1 1 calc R . .
H2T3 H 0.8026 0.8197 0.4544 0.237 Uiso 1 1 calc R . .
S2 S 0.83450(4) 0.64927(6) 0.63929(5) 0.0437(3) Uani 1 1 d D . .
O4 O 0.81410(18) 0.7136(2) 0.59174(16) 0.0811(11) Uani 1 1 d D . .
O5 O 0.83353(16) 0.6842(3) 0.69250(16) 0.0833(12) Uani 1 1 d D . .
O6 O 0.81013(14) 0.56823(18) 0.61907(17) 0.0656(9) Uani 1 1 d D . .
C3 C 0.91099(19) 0.6433(3) 0.6460(2) 0.0583(12) Uani 1 1 d D . .
F7 F 0.92139(16) 0.6144(3) 0.60121(19) 0.1251(17) Uani 1 1 d D . .
F8 F 0.93798(15) 0.5821(2) 0.6884(2) 0.1143(14) Uani 1 1 d D . .
F9 F 0.94107(12) 0.71122(19) 0.66790(17) 0.0873(10) Uani 1 1 d D . .
S1 S 0.95155(15) 0.6648(3) 1.01978(17) 0.0492(9) Uani 0.585(6) 1 d PDU A 1
O1 O 0.9212(5) 0.5951(6) 1.0379(4) 0.131(4) Uani 0.585(6) 1 d PDU A 1
O2 O 0.9460(5) 0.7422(7) 1.0464(6) 0.096(4) Uani 0.585(6) 1 d PDU A 1
O3 O 0.9433(7) 0.6621(9) 0.9589(3) 0.101(4) Uani 0.585(6) 1 d PDU A 1
C9 C 1.0256(3) 0.6321(6) 1.0584(5) 0.128(4) Uani 0.585(6) 1 d PDU A 1
F4 F 1.0662(3) 0.6861(6) 1.0637(5) 0.175(4) Uani 0.585(6) 1 d PDU A 1
F5 F 1.0437(5) 0.5664(10) 1.0314(8) 0.295(10) Uani 0.585(6) 1 d PDU A 1
F6 F 1.0320(7) 0.6123(12) 1.1133(5) 0.235(7) Uani 0.585(6) 1 d PDU A 1
S1B S 0.9703(2) 0.6768(4) 1.0177(3) 0.0522(12) Uani 0.415(6) 1 d PDU A 2
O1B O 0.9356(6) 0.6374(10) 0.9631(4) 0.062(3) Uani 0.415(6) 1 d PDU A 2
O2B O 0.9346(7) 0.7195(11) 1.0442(7) 0.131(7) Uani 0.415(6) 1 d PDU A 2
O3B O 1.0233(4) 0.7195(8) 1.0144(5) 0.127(5) Uani 0.415(6) 1 d PDU A 2
C1B C 1.0017(4) 0.5891(5) 1.0655(3) 0.058(3) Uani 0.415(6) 1 d PDU A 2
F1B F 0.9668(4) 0.5284(5) 1.0662(4) 0.105(3) Uani 0.415(6) 1 d PDU A 2
F2B F 1.0251(3) 0.6155(5) 1.1240(3) 0.0547(19) Uani 0.415(6) 1 d PDU A 2
F3B F 1.0457(5) 0.5541(7) 1.0538(4) 0.098(3) Uani 0.415(6) 1 d PDU A 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 0.0240(2) 0.0240(2) 0.0258(2) 0.00167(15) 0.01168(17) 0.00073(15)
N1 0.0259(13) 0.0217(12) 0.0245(13) 0.0001(9) 0.0116(10) 0.0001(9)
N2 0.0280(13) 0.0274(13) 0.0283(13) 0.0027(10) 0.0108(11) -0.0041(10)
N11 0.0318(16) 0.0391(16) 0.0346(15) 0.0052(12) 0.0155(12) 0.0020(12)
N3 0.0290(13) 0.0285(13) 0.0273(13) 0.0023(10) 0.0122(11) -0.0018(10)
F3 0.0455(13) 0.0916(19) 0.0475(13) -0.0015(13) 0.0303(11) 0.0085(12)
N4 0.0289(13) 0.0256(13) 0.0307(14) 0.0024(10) 0.0130(11) 0.0021(10)
N5 0.0312(13) 0.0290(14) 0.0269(13) 0.0010(10) 0.0127(11) 0.0062(11)
F2 0.0362(12) 0.0485(14) 0.127(2) -0.0158(15) 0.0395(14) -0.0127(10)
F1 0.0328(11) 0.0734(16) 0.0695(16) 0.0311(13) 0.0196(11) 0.0188(11)
C12 0.0295(16) 0.0256(15) 0.0335(17) 0.0001(12) 0.0150(13) 0.0032(12)
C33 0.043(2) 0.0393(19) 0.0365(19) 0.0147(15) 0.0092(15) -0.0024(16)
C52 0.050(2) 0.059(2) 0.0298(18) -0.0073(17) 0.0142(16) 0.0180(19)
C13 0.0256(15) 0.0316(16) 0.0257(15) 0.0013(12) 0.0100(12) 0.0022(12)
C24 0.046(2) 0.0295(17) 0.0356(18) -0.0039(14) 0.0211(15) -0.0054(14)
C31 0.0373(18) 0.0363(18) 0.0342(18) 0.0034(14) 0.0179(15) 0.0007(14)
C40 0.0297(16) 0.0230(15) 0.0338(17) -0.0020(12) 0.0138(13) 0.0000(12)
C15 0.0269(15) 0.0209(14) 0.0257(15) -0.0009(11) 0.0102(12) -0.0014(11)
C34 0.0334(17) 0.0309(17) 0.0374(18) 0.0060(14) 0.0097(14) 0.0010(13)
C55 0.0250(15) 0.0279(16) 0.0318(16) -0.0029(13) 0.0073(13) 0.0058(12)
C42 0.0362(18) 0.0404(19) 0.0339(18) 0.0066(15) 0.0113(15) 0.0067(15)
C1 0.035(2) 0.052(2) 0.0359(19) 0.0107(16) 0.0150(15) 0.0055(16)
C43 0.050(2) 0.0351(18) 0.0348(19) 0.0120(14) 0.0183(16) 0.0072(16)
C131 0.0274(16) 0.0351(17) 0.0409(19) 0.0030(14) 0.0145(14) 0.0024(13)
C44 0.0401(19) 0.0287(16) 0.0408(19) 0.0045(14) 0.0203(16) 0.0001(14)
C2 0.032(2) 0.120(4) 0.056(3) 0.021(3) 0.023(2) 0.014(2)
C35 0.0252(15) 0.0237(15) 0.0312(16) 0.0013(12) 0.0087(12) -0.0040(12)
C32 0.044(2) 0.048(2) 0.0321(18) 0.0075(15) 0.0170(16) -0.0056(16)
C14 0.0281(15) 0.0251(15) 0.0331(16) 0.0000(12) 0.0140(13) -0.0017(12)
C20 0.0301(15) 0.0206(14) 0.0340(17) 0.0004(12) 0.0137(13) -0.0002(12)
C25 0.0315(16) 0.0244(15) 0.0294(16) 0.0011(12) 0.0151(13) -0.0049(12)
C45 0.0309(16) 0.0214(14) 0.0301(16) -0.0003(12) 0.0157(13) 0.0040(12)
C23 0.060(2) 0.0374(19) 0.0324(18) -0.0086(15) 0.0174(17) -0.0163(17)
C21 0.0337(17) 0.0392(18) 0.0306(17) 0.0032(14) 0.0097(14) -0.0054(14)
C51 0.0431(19) 0.0426(19) 0.0331(18) 0.0030(15) 0.0195(15) 0.0112(15)
C41 0.0306(17) 0.0346(17) 0.0332(17) 0.0028(13) 0.0097(14) 0.0009(13)
C30 0.0378(18) 0.0219(16) 0.051(2) -0.0004(14) 0.0197(16) 0.0030(13)
C11 0.0275(15) 0.0238(15) 0.0241(15) -0.0001(11) 0.0103(12) 0.0010(12)
C54 0.0370(19) 0.0379(19) 0.045(2) -0.0128(16) 0.0108(16) 0.0002(15)
C53 0.048(2) 0.052(2) 0.044(2) -0.0226(18) 0.0078(18) 0.0087(19)
C50 0.0364(18) 0.0234(16) 0.051(2) -0.0006(14) 0.0166(16) -0.0033(13)
C22 0.044(2) 0.044(2) 0.0302(18) -0.0015(15) 0.0083(15) -0.0136(16)
N1S 0.063(3) 0.082(3) 0.100(4) -0.006(3) 0.037(3) -0.008(2)
C1S 0.051(3) 0.054(3) 0.090(4) -0.009(3) 0.027(3) 0.000(2)
N1T 0.093(4) 0.098(4) 0.145(6) 0.015(4) 0.057(4) 0.006(3)
C1T 0.068(4) 0.086(4) 0.110(5) 0.017(4) 0.047(4) 0.004(3)
C2S 0.098(5) 0.119(6) 0.092(5) 0.003(4) 0.045(4) 0.011(4)
C2T 0.123(7) 0.146(8) 0.204(11) -0.066(8) 0.053(7) -0.026(6)
S2 0.0351(5) 0.0453(5) 0.0541(6) -0.0180(4) 0.0194(4) -0.0036(4)
O4 0.098(3) 0.0446(18) 0.078(2) 0.0043(16) -0.002(2) 0.0043(17)
O5 0.071(2) 0.116(3) 0.085(3) -0.044(2) 0.054(2) -0.022(2)
O6 0.0541(18) 0.0412(16) 0.105(3) -0.0100(16) 0.0310(18) -0.0130(13)
C3 0.048(2) 0.054(3) 0.084(3) -0.031(2) 0.036(2) -0.0098(19)
F7 0.078(2) 0.193(4) 0.130(3) -0.085(3) 0.069(2) -0.020(3)
F8 0.069(2) 0.082(2) 0.160(4) 0.001(2) -0.006(2) 0.0231(18)
F9 0.0460(15) 0.0696(19) 0.149(3) -0.0364(19) 0.0365(17) -0.0207(13)
S1 0.0317(15) 0.074(2) 0.0367(12) -0.0131(11) 0.0037(11) 0.0072(13)
O1 0.181(9) 0.124(7) 0.118(7) -0.012(6) 0.092(7) -0.030(7)
O2 0.105(7) 0.096(5) 0.071(7) -0.037(5) 0.008(5) 0.029(5)
O3 0.167(11) 0.100(8) 0.045(4) -0.012(4) 0.047(5) -0.013(6)
C9 0.088(6) 0.107(9) 0.150(9) -0.059(8) -0.014(7) 0.027(5)
F4 0.053(4) 0.201(9) 0.267(12) -0.077(8) 0.048(6) -0.036(5)
F5 0.076(6) 0.309(15) 0.444(19) -0.272(15) 0.015(10) 0.054(8)
F6 0.179(14) 0.292(18) 0.178(11) 0.060(10) -0.014(9) 0.059(11)
S1B 0.049(3) 0.0530(19) 0.054(2) -0.0042(14) 0.016(2) 0.001(2)
O1B 0.058(5) 0.088(9) 0.037(5) -0.002(4) 0.011(4) -0.021(5)
O2B 0.154(13) 0.185(15) 0.047(8) 0.009(8) 0.024(9) 0.142(12)
O3B 0.084(7) 0.140(10) 0.119(9) 0.000(7) -0.016(6) -0.055(7)
C1B 0.055(6) 0.057(6) 0.045(5) -0.024(4) -0.008(4) 0.013(4)
F1B 0.118(7) 0.069(5) 0.096(6) 0.019(4) -0.006(5) -0.027(5)
F2B 0.051(4) 0.073(5) 0.026(3) -0.015(3) -0.007(3) 0.016(3)
F3B 0.117(7) 0.113(8) 0.061(5) 0.003(5) 0.026(5) 0.071(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 N1 2.096(3) . ?
Co1 N11 2.113(3) . ?
Co1 N5 2.125(3) . ?
Co1 N2 2.129(3) . ?
Co1 N3 2.132(3) . ?
Co1 N4 2.136(3) . ?
N1 C15 1.344(4) . ?
N1 C11 1.350(4) . ?
N2 C25 1.344(4) . ?
N2 C21 1.347(4) . ?
N11 C1 1.133(5) . ?
N3 C31 1.344(4) . ?
N3 C35 1.347(4) . ?
F3 C131 1.317(4) . ?
N4 C41 1.343(4) . ?
N4 C45 1.343(4) . ?
N5 C55 1.340(4) . ?
N5 C51 1.342(4) . ?
F2 C131 1.324(4) . ?
F1 C131 1.324(4) . ?
C12 C13 1.376(4) . ?
C12 C11 1.391(4) . ?
C12 H12 0.9500 . ?
C33 C32 1.369(5) . ?
C33 C34 1.383(5) . ?
C33 H33 0.9500 . ?
C52 C51 1.369(5) . ?
C52 C53 1.374(6) . ?
C52 H52 0.9500 . ?
C13 C14 1.374(4) . ?
C13 C131 1.504(4) . ?
C24 C25 1.384(4) . ?
C24 C23 1.394(5) . ?
C24 H24 0.9500 . ?
C31 C32 1.386(5) . ?
C31 H31 0.9500 . ?
C40 C50 1.534(4) . ?
C40 C45 1.545(4) . ?
C40 C55 1.546(4) . ?
C40 C15 1.547(4) . ?
C15 C14 1.387(4) . ?
C34 C35 1.380(4) . ?
C34 H34 0.9500 . ?
C55 C54 1.390(5) . ?
C42 C43 1.371(5) . ?
C42 C41 1.372(5) . ?
C42 H42 0.9500 . ?
C1 C2 1.453(5) . ?
C43 C44 1.383(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(4) . ?
C44 H44 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C35 C20 1.547(4) . ?
C32 H32 0.9500 . ?
C14 H14 0.9500 . ?
C20 C30 1.541(4) . ?
C20 C11 1.544(4) . ?
C20 C25 1.545(4) . ?
C23 C22 1.364(6) . ?
C23 H23 0.9500 . ?
C21 C22 1.375(5) . ?
C21 H21 0.9500 . ?
C51 H51 0.9500 . ?
C41 H41 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C54 C53 1.372(6) . ?
C54 H54 0.9500 . ?
C53 H53 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C22 H22 0.9500 . ?
N1S C1S 1.121(7) . ?
C1S C2S 1.438(9) . ?
N1T C1T 1.132(8) . ?
C1T C2T 1.422(11) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C2T H2T1 0.9800 . ?
C2T H2T2 0.9800 . ?
C2T H2T3 0.9800 . ?
S2 O5 1.393(3) . ?
S2 O6 1.408(3) . ?
S2 O4 1.473(3) . ?
S2 C3 1.783(4) . ?
C3 F7 1.262(5) . ?
C3 F9 1.290(5) . ?
C3 F8 1.387(6) . ?
S1 O2 1.392(6) . ?
S1 O3 1.406(7) . ?
S1 O1 1.451(7) . ?
S1 C9 1.776(7) . ?
C9 F4 1.259(8) . ?
C9 F6 1.309(9) . ?
C9 F5 1.357(9) . ?
S1B O2B 1.390(7) . ?
S1B O1B 1.435(8) . ?
S1B O3B 1.456(8) . ?
S1B C1B 1.780(7) . ?
C1B F1B 1.265(8) . ?
C1B F3B 1.296(9) . ?
C1B F2B 1.387(8) . ?

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
N1 Co1 N11 179.40(11) . . ?
N1 Co1 N5 87.06(10) . . ?
N11 Co1 N5 92.91(11) . . ?
N1 Co1 N2 88.18(10) . . ?
N11 Co1 N2 91.85(11) . . ?
N5 Co1 N2 175.17(10) . . ?
N1 Co1 N3 87.63(10) . . ?
N11 Co1 N3 92.96(10) . . ?
N5 Co1 N3 98.41(10) . . ?
N2 Co1 N3 80.53(10) . . ?
N1 Co1 N4 86.57(9) . . ?
N11 Co1 N4 92.84(10) . . ?
N5 Co1 N4 81.67(10) . . ?
N2 Co1 N4 98.90(10) . . ?
N3 Co1 N4 174.19(10) . . ?
C15 N1 C11 120.4(3) . . ?
C15 N1 Co1 119.98(19) . . ?
C11 N1 Co1 119.61(19) . . ?
C25 N2 C21 118.6(3) . . ?
C25 N2 Co1 119.7(2) . . ?
C21 N2 Co1 121.7(2) . . ?
C1 N11 Co1 177.7(3) . . ?
C31 N3 C35 118.6(3) . . ?
C31 N3 Co1 121.7(2) . . ?
C35 N3 Co1 119.7(2) . . ?
C41 N4 C45 118.7(3) . . ?
C41 N4 Co1 121.4(2) . . ?
C45 N4 Co1 119.9(2) . . ?
C55 N5 C51 118.3(3) . . ?
C55 N5 Co1 120.5(2) . . ?
C51 N5 Co1 121.2(2) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C32 C33 C34 119.4(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C51 C52 C53 118.1(3) . . ?
C51 C52 H52 121.0 . . ?
C53 C52 H52 121.0 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 C131 120.6(3) . . ?
C12 C13 C131 119.0(3) . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
N3 C31 C32 123.3(3) . . ?
N3 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C50 C40 C45 109.3(3) . . ?
C50 C40 C55 109.8(3) . . ?
C45 C40 C55 107.8(2) . . ?
C50 C40 C15 109.4(3) . . ?
C45 C40 C15 110.0(2) . . ?
C55 C40 C15 110.6(2) . . ?
N1 C15 C14 120.8(3) . . ?
N1 C15 C40 118.6(3) . . ?
C14 C15 C40 120.6(3) . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
N5 C55 C54 120.8(3) . . ?
N5 C55 C40 117.4(3) . . ?
C54 C55 C40 121.7(3) . . ?
C43 C42 C41 118.0(3) . . ?
C43 C42 H42 121.0 . . ?
C41 C42 H42 121.0 . . ?
N11 C1 C2 178.6(5) . . ?
C42 C43 C44 119.4(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
F3 C131 F1 106.0(3) . . ?
F3 C131 F2 107.1(3) . . ?
F1 C131 F2 106.4(3) . . ?
F3 C131 C13 112.5(3) . . ?
F1 C131 C13 111.6(3) . . ?
F2 C131 C13 112.7(3) . . ?
C43 C44 C45 119.8(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C35 C34 120.6(3) . . ?
N3 C35 C20 117.2(3) . . ?
C34 C35 C20 122.1(3) . . ?
C33 C32 C31 117.8(3) . . ?
C33 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C30 C20 C11 109.0(2) . . ?
C30 C20 C25 109.4(3) . . ?
C11 C20 C25 110.5(2) . . ?
C30 C20 C35 108.8(3) . . ?
C11 C20 C35 111.5(2) . . ?
C25 C20 C35 107.6(2) . . ?
N2 C25 C24 120.8(3) . . ?
N2 C25 C20 117.2(3) . . ?
C24 C25 C20 121.9(3) . . ?
N4 C45 C44 120.5(3) . . ?
N4 C45 C40 117.7(3) . . ?
C44 C45 C40 121.7(3) . . ?
C22 C23 C24 119.0(3) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
N2 C21 C22 123.1(3) . . ?
N2 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
N5 C51 C52 123.7(4) . . ?
N5 C51 H51 118.2 . . ?
C52 C51 H51 118.2 . . ?
N4 C41 C42 123.6(3) . . ?
N4 C41 H41 118.2 . . ?
C42 C41 H41 118.2 . . ?
C20 C30 H30A 109.5 . . ?
C20 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C20 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C11 C12 120.8(3) . . ?
N1 C11 C20 118.2(3) . . ?
C12 C11 C20 120.9(3) . . ?
C53 C54 C55 120.0(4) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C53 C52 119.2(3) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C40 C50 H50A 109.5 . . ?
C40 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C40 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
N1S C1S C2S 178.3(7) . . ?
N1T C1T C2T 178.5(8) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1T C2T H2T1 109.5 . . ?
C1T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C1T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
O5 S2 O6 122.3(2) . . ?
O5 S2 O4 109.8(3) . . ?
O6 S2 O4 110.6(2) . . ?
O5 S2 C3 105.5(2) . . ?
O6 S2 C3 106.14(18) . . ?
O4 S2 C3 99.8(2) . . ?
F7 C3 F9 113.4(4) . . ?
F7 C3 F8 101.7(4) . . ?
F9 C3 F8 101.9(4) . . ?
F7 C3 S2 115.4(3) . . ?
F9 C3 S2 114.1(3) . . ?
F8 C3 S2 108.3(3) . . ?
O2 S1 O3 120.0(8) . . ?
O2 S1 O1 112.3(7) . . ?
O3 S1 O1 112.1(6) . . ?
O2 S1 C9 103.9(6) . . ?
O3 S1 C9 107.6(7) . . ?
O1 S1 C9 98.0(6) . . ?
F4 C9 F6 103.2(10) . . ?
F4 C9 F5 101.2(9) . . ?
F6 C9 F5 110.6(11) . . ?
F4 C9 S1 117.4(8) . . ?
F6 C9 S1 110.7(9) . . ?
F5 C9 S1 113.0(7) . . ?
O2B S1B O1B 111.5(9) . . ?
O2B S1B O3B 118.9(10) . . ?
O1B S1B O3B 113.2(7) . . ?
O2B S1B C1B 105.4(7) . . ?
O1B S1B C1B 104.4(7) . . ?
O3B S1B C1B 101.5(6) . . ?
F1B C1B F3B 105.8(9) . . ?
F1B C1B F2B 104.7(7) . . ?
F3B C1B F2B 105.1(7) . . ?
F1B C1B S1B 116.5(7) . . ?
F3B C1B S1B 112.6(7) . . ?
F2B C1B S1B 111.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.080