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


data_all_cif
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
#TrackingRef '- CC_Cry_[C14Py] [Co(F6-acac)3].cif'

_journal_year                    2012
_journal_page_first              ?

_publ_contact_author_name        'Haoran Li'
_publ_contact_author_address     
;
Department of Chemistry
Department of Chemical and Biological Engineering
Zhejiang University
Hangzhou 310027, P. R. China
;
_publ_contact_author_email       lihr@zju.edu.cn
_publ_contact_author_fax         86-571-87952424
_publ_contact_author_phone       86-571-87952424

_publ_section_title              
;
[2]Ionic Liquid with Metal Chelate anions
;

loop_
_publ_author_name
_publ_author_address
'Pengfei Zhang'
;
Department of Chemistry
Zhejiang University
Hangzhou 310027, P. R. China
;
'Yutong Gong'
;
Department of Chemistry
Zhejiang University
Hangzhou 310027, P. R. China
;
'Yiqi Lv'
;
Department of Chemistry
Zhejiang University
Hangzhou 310027, P. R. China
;
'Yan Guo'
;
Department of Chemistry
Zhejiang University
Hangzhou 310027, P. R. China
;
'Yong Wang'
;
Department of Chemistry
Zhejiang University
Hangzhou 310027, P. R. China
;
'Congmin Wang'
;
Department of Chemistry
Zhejiang University
Hangzhou 310027, P. R. China
;
'Haoran Li'
;
Department of Chemistry
Zhejiang University
Hangzhou 310027, P. R. China
;

data_exp_2616
_database_code_depnum_ccdc_archive 'CCDC 857959'
#TrackingRef '- CC_Cry_[C14Py] [Co(F6-acac)3].cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H34 N, C15 H3 Co F18 O6'
_chemical_formula_sum            'C34 H37 Co F18 N O6'
_chemical_formula_weight         956.58

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'
Co Co 0.3494 0.9721 '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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8232(4)
_cell_length_b                   9.1395(4)
_cell_length_c                   26.2954(11)
_cell_angle_alpha                91.410(3)
_cell_angle_beta                 93.938(4)
_cell_angle_gamma                105.746(4)
_cell_volume                     2033.99(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    3945
_cell_measurement_theta_min      2.9591
_cell_measurement_theta_max      29.4666

_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             970
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8190
_exptl_absorpt_correction_T_max  0.9079
_exptl_absorpt_process_details   
;
CrysAlis PRO (Agilent Technologies, 2011)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      140(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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14399
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.35
_reflns_number_total             7412
_reflns_number_gt                5673
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_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^)+(0.0611P)^2^+2.2140P] 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         7412
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Co1 Co 0.12515(5) 0.62672(5) 0.161743(17) 0.02388(14) Uani 1 1 d . . .
F1 F 0.5594(2) 0.8873(2) 0.26929(11) 0.0569(7) Uani 1 1 d . . .
F2 F 0.5334(3) 0.7232(3) 0.32669(9) 0.0679(8) Uani 1 1 d . . .
F3 F 0.6217(2) 0.6817(2) 0.25646(9) 0.0452(6) Uani 1 1 d . . .
F4 F -0.1614(3) 0.5162(3) 0.30447(11) 0.0711(8) Uani 1 1 d . . .
F5 F -0.0938(3) 0.3147(3) 0.29778(10) 0.0694(8) Uani 1 1 d . . .
F6 F 0.0238(3) 0.4827(3) 0.35487(9) 0.0676(8) Uani 1 1 d . . .
F7 F 0.2909(3) 0.2121(3) 0.08894(14) 0.0885(11) Uani 1 1 d . . .
F8 F 0.0411(3) 0.1417(2) 0.08771(10) 0.0572(7) Uani 1 1 d . . .
F9 F 0.1499(4) 0.2107(3) 0.01987(10) 0.0695(8) Uani 1 1 d . . .
F10 F 0.4145(4) 0.8142(6) 0.01014(16) 0.157(2) Uani 1 1 d . . .
F11 F 0.1997(4) 0.7138(3) -0.03067(10) 0.0699(8) Uani 1 1 d . . .
F12 F 0.2227(6) 0.8955(4) 0.01920(12) 0.1263(17) Uani 1 1 d . . .
F13 F -0.3604(3) 0.5229(4) 0.06736(12) 0.0977(13) Uani 1 1 d . . .
F14 F -0.4566(3) 0.5343(4) 0.13582(12) 0.0853(10) Uani 1 1 d . . .
F15 F -0.4136(4) 0.7221(3) 0.09242(16) 0.1115(15) Uani 1 1 d . . .
F16 F 0.0824(3) 1.1292(3) 0.21045(12) 0.0744(9) Uani 1 1 d . . .
F17 F 0.0578(4) 0.9897(4) 0.27390(10) 0.0825(10) Uani 1 1 d . . .
F18 F -0.1444(2) 1.0315(3) 0.23603(9) 0.0520(6) Uani 1 1 d . . .
O1 O 0.3376(2) 0.6736(3) 0.20560(9) 0.0291(5) Uani 1 1 d . . .
O2 O 0.0164(2) 0.5189(3) 0.22354(9) 0.0296(5) Uani 1 1 d . . .
O3 O 0.1414(3) 0.4258(2) 0.12971(9) 0.0282(5) Uani 1 1 d . . .
O4 O 0.2208(2) 0.7322(2) 0.09932(9) 0.0274(5) Uani 1 1 d . . .
O5 O -0.0978(2) 0.5923(2) 0.12489(9) 0.0277(5) Uani 1 1 d . . .
O6 O 0.1070(2) 0.8300(2) 0.19289(9) 0.0279(5) Uani 1 1 d . . .
N1 N 0.5357(3) 1.2234(3) 0.20004(11) 0.0278(6) Uani 1 1 d . . .
C1 C 0.5164(4) 0.7398(4) 0.27687(14) 0.0321(8) Uani 1 1 d . . .
C2 C 0.3500(4) 0.6663(3) 0.25298(13) 0.0260(7) Uani 1 1 d . . .
C3 C 0.2339(4) 0.6033(4) 0.28553(14) 0.0291(8) Uani 1 1 d . . .
H3 H 0.2617 0.6084 0.3204 0.035 Uiso 1 1 calc R . .
C4 C 0.0790(4) 0.5335(3) 0.26818(13) 0.0258(7) Uani 1 1 d . . .
C5 C -0.0372(4) 0.4631(4) 0.30736(14) 0.0364(9) Uani 1 1 d . . .
C6 C 0.1608(5) 0.2414(4) 0.06941(17) 0.0421(10) Uani 1 1 d . . .
C7 C 0.1639(4) 0.4047(4) 0.08370(13) 0.0268(7) Uani 1 1 d . . .
C8 C 0.1957(4) 0.5111(4) 0.04649(14) 0.0306(8) Uani 1 1 d . . .
H8 H 0.1993 0.4777 0.0130 0.037 Uiso 1 1 calc R . .
C9 C 0.2225(4) 0.6659(4) 0.05749(13) 0.0286(8) Uani 1 1 d . . .
C10 C 0.2677(5) 0.7721(4) 0.01380(15) 0.0424(10) Uani 1 1 d . . .
C11 C -0.3538(4) 0.6144(4) 0.10565(15) 0.0337(8) Uani 1 1 d . . .
C12 C -0.1899(4) 0.6696(4) 0.13394(12) 0.0255(7) Uani 1 1 d . . .
C13 C -0.1641(4) 0.7977(4) 0.16668(13) 0.0316(8) Uani 1 1 d . . .
H13 H -0.2476 0.8400 0.1706 0.038 Uiso 1 1 calc R . .
C14 C -0.0208(4) 0.8653(4) 0.19364(13) 0.0260(7) Uani 1 1 d . . .
C15 C -0.0082(4) 1.0041(4) 0.22901(15) 0.0382(9) Uani 1 1 d . . .
C16 C 0.4509(4) 1.0904(4) 0.17702(15) 0.0352(9) Uani 1 1 d . . .
H16 H 0.3511 1.0434 0.1872 0.042 Uiso 1 1 calc R . .
C17 C 0.5102(4) 1.0236(4) 0.13873(14) 0.0376(9) Uani 1 1 d . . .
H17 H 0.4509 0.9319 0.1228 0.045 Uiso 1 1 calc R . .
C18 C 0.6577(4) 1.0930(4) 0.12401(14) 0.0363(9) Uani 1 1 d . . .
H18 H 0.6991 1.0491 0.0979 0.044 Uiso 1 1 calc R . .
C19 C 0.7444(4) 1.2286(4) 0.14826(14) 0.0369(9) Uani 1 1 d . . .
H19 H 0.8448 1.2767 0.1388 0.044 Uiso 1 1 calc R . .
C20 C 0.6810(4) 1.2909(4) 0.18610(13) 0.0311(8) Uani 1 1 d . . .
H20 H 0.7393 1.3819 0.2026 0.037 Uiso 1 1 calc R . .
C21 C 0.4692(4) 1.2921(4) 0.24168(14) 0.0331(8) Uani 1 1 d . . .
H21A H 0.3616 1.2919 0.2311 0.040 Uiso 1 1 calc R . .
H21B H 0.5307 1.3970 0.2485 0.040 Uiso 1 1 calc R . .
C22 C 0.4703(4) 1.2057(4) 0.28972(13) 0.0312(8) Uani 1 1 d . . .
H22A H 0.5777 1.2037 0.2995 0.037 Uiso 1 1 calc R . .
H22B H 0.4071 1.1015 0.2828 0.037 Uiso 1 1 calc R . .
C23 C 0.4063(5) 1.2751(4) 0.33392(14) 0.0364(9) Uani 1 1 d . . .
H23A H 0.4600 1.3829 0.3378 0.044 Uiso 1 1 calc R . .
H23B H 0.2948 1.2647 0.3259 0.044 Uiso 1 1 calc R . .
C24 C 0.4269(5) 1.2017(4) 0.38418(14) 0.0369(9) Uani 1 1 d . . .
H24A H 0.3882 1.2542 0.4107 0.044 Uiso 1 1 calc R . .
H24B H 0.5389 1.2157 0.3927 0.044 Uiso 1 1 calc R . .
C25 C 0.3429(4) 1.0329(4) 0.38422(14) 0.0364(9) Uani 1 1 d . . .
H25A H 0.2307 1.0189 0.3763 0.044 Uiso 1 1 calc R . .
H25B H 0.3804 0.9805 0.3573 0.044 Uiso 1 1 calc R . .
C26 C 0.3660(4) 0.9601(4) 0.43398(14) 0.0341(8) Uani 1 1 d . . .
H26A H 0.3233 1.0086 0.4606 0.041 Uiso 1 1 calc R . .
H26B H 0.4783 0.9781 0.4428 0.041 Uiso 1 1 calc R . .
C27 C 0.2878(5) 0.7893(4) 0.43241(14) 0.0366(9) Uani 1 1 d . . .
H27A H 0.1753 0.7720 0.4241 0.044 Uiso 1 1 calc R . .
H27B H 0.3287 0.7417 0.4051 0.044 Uiso 1 1 calc R . .
C28 C 0.3116(4) 0.7120(4) 0.48130(14) 0.0350(8) Uani 1 1 d . . .
H28A H 0.2681 0.7573 0.5085 0.042 Uiso 1 1 calc R . .
H28B H 0.4240 0.7306 0.4901 0.042 Uiso 1 1 calc R . .
C29 C 0.2353(4) 0.5412(4) 0.47811(14) 0.0348(8) Uani 1 1 d . . .
H29A H 0.1227 0.5230 0.4697 0.042 Uiso 1 1 calc R . .
H29B H 0.2775 0.4965 0.4504 0.042 Uiso 1 1 calc R . .
C30 C 0.2594(4) 0.4608(4) 0.52618(14) 0.0376(9) Uani 1 1 d . . .
H30A H 0.2191 0.5063 0.5541 0.045 Uiso 1 1 calc R . .
H30B H 0.3717 0.4761 0.5342 0.045 Uiso 1 1 calc R . .
C31 C 0.1785(4) 0.2909(4) 0.52217(14) 0.0348(8) Uani 1 1 d . . .
H31A H 0.0658 0.2760 0.5153 0.042 Uiso 1 1 calc R . .
H31B H 0.2158 0.2464 0.4933 0.042 Uiso 1 1 calc R . .
C32 C 0.2059(5) 0.2065(4) 0.56931(14) 0.0383(9) Uani 1 1 d . . .
H32A H 0.3184 0.2189 0.5757 0.046 Uiso 1 1 calc R . .
H32B H 0.1710 0.2523 0.5984 0.046 Uiso 1 1 calc R . .
C33 C 0.1215(5) 0.0384(4) 0.56522(15) 0.0422(9) Uani 1 1 d . . .
H33A H 0.1540 -0.0067 0.5355 0.051 Uiso 1 1 calc R . .
H33B H 0.0088 0.0261 0.5598 0.051 Uiso 1 1 calc R . .
C34 C 0.1523(6) -0.0474(5) 0.61157(18) 0.0615(13) Uani 1 1 d . . .
H34A H 0.0976 -0.1533 0.6059 0.092 Uiso 1 1 calc R . .
H34B H 0.1151 -0.0074 0.6409 0.092 Uiso 1 1 calc R . .
H34C H 0.2636 -0.0358 0.6173 0.092 Uiso 1 1 calc R . .

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 0.0222(2) 0.0254(2) 0.0217(3) -0.00234(18) 0.00177(17) 0.00289(17)
F1 0.0367(12) 0.0261(11) 0.100(2) -0.0124(12) -0.0150(12) 0.0016(9)
F2 0.0356(13) 0.115(2) 0.0357(15) -0.0022(14) -0.0136(10) -0.0039(13)
F3 0.0270(11) 0.0426(12) 0.0679(17) -0.0081(11) 0.0004(10) 0.0145(9)
F4 0.0546(15) 0.108(2) 0.0654(19) 0.0285(16) 0.0352(14) 0.0372(15)
F5 0.090(2) 0.0446(14) 0.0549(17) 0.0037(12) 0.0231(15) -0.0179(13)
F6 0.0533(15) 0.105(2) 0.0228(13) 0.0043(13) 0.0008(11) -0.0141(14)
F7 0.0687(18) 0.0553(16) 0.151(3) -0.0213(18) -0.0272(19) 0.0433(14)
F8 0.0795(17) 0.0244(11) 0.0633(18) -0.0021(11) 0.0171(14) 0.0046(11)
F9 0.121(2) 0.0426(14) 0.0469(17) -0.0132(12) 0.0248(16) 0.0233(14)
F10 0.0485(18) 0.247(5) 0.141(4) 0.160(4) -0.011(2) -0.028(2)
F11 0.103(2) 0.0636(16) 0.0308(15) 0.0112(12) -0.0027(14) 0.0037(15)
F12 0.290(6) 0.0599(19) 0.052(2) 0.0218(16) 0.033(3) 0.080(3)
F13 0.0432(15) 0.172(3) 0.077(2) -0.084(2) -0.0262(14) 0.0418(18)
F14 0.0338(14) 0.126(3) 0.073(2) 0.0119(18) -0.0067(13) -0.0146(15)
F15 0.085(2) 0.0557(17) 0.180(4) -0.014(2) -0.092(2) 0.0219(16)
F16 0.0698(18) 0.0361(13) 0.107(2) -0.0256(14) 0.0377(17) -0.0073(12)
F17 0.110(2) 0.111(2) 0.0411(17) -0.0421(16) -0.0316(16) 0.0671(19)
F18 0.0388(12) 0.0578(14) 0.0599(17) -0.0285(12) 0.0048(11) 0.0164(11)
O1 0.0230(12) 0.0370(13) 0.0259(14) -0.0031(10) 0.0021(10) 0.0065(10)
O2 0.0246(12) 0.0348(13) 0.0240(14) -0.0013(10) 0.0027(10) -0.0012(10)
O3 0.0299(12) 0.0275(12) 0.0269(14) 0.0014(10) 0.0033(10) 0.0071(10)
O4 0.0274(12) 0.0248(11) 0.0269(14) -0.0025(10) 0.0023(10) 0.0025(9)
O5 0.0252(12) 0.0285(12) 0.0276(14) -0.0061(10) -0.0016(10) 0.0059(10)
O6 0.0225(12) 0.0285(12) 0.0291(14) -0.0069(10) 0.0026(10) 0.0014(9)
N1 0.0295(15) 0.0220(14) 0.0274(17) 0.0043(12) 0.0012(12) -0.0005(11)
C1 0.0295(18) 0.0336(19) 0.031(2) -0.0045(15) -0.0034(15) 0.0073(15)
C2 0.0269(17) 0.0228(16) 0.028(2) -0.0049(14) -0.0011(14) 0.0084(13)
C3 0.0316(18) 0.0316(18) 0.0232(19) -0.0030(14) -0.0018(14) 0.0083(14)
C4 0.0262(17) 0.0250(16) 0.025(2) -0.0053(14) 0.0014(14) 0.0052(13)
C5 0.034(2) 0.041(2) 0.029(2) 0.0007(16) 0.0023(16) 0.0020(16)
C6 0.045(2) 0.034(2) 0.049(3) -0.0032(18) 0.0018(19) 0.0146(18)
C7 0.0228(16) 0.0292(17) 0.028(2) -0.0049(14) -0.0011(14) 0.0076(13)
C8 0.0365(19) 0.0288(18) 0.025(2) -0.0061(14) 0.0047(15) 0.0065(15)
C9 0.0229(17) 0.0329(18) 0.026(2) 0.0018(15) -0.0046(14) 0.0031(14)
C10 0.056(3) 0.034(2) 0.028(2) 0.0050(16) -0.0064(18) 0.0003(18)
C11 0.0272(18) 0.037(2) 0.036(2) -0.0089(17) 0.0005(16) 0.0093(15)
C12 0.0238(16) 0.0312(17) 0.0200(18) 0.0009(14) 0.0037(13) 0.0043(14)
C13 0.0276(18) 0.0388(19) 0.029(2) -0.0070(16) -0.0002(15) 0.0110(15)
C14 0.0268(17) 0.0274(17) 0.0218(18) 0.0002(14) 0.0062(14) 0.0031(14)
C15 0.0312(19) 0.046(2) 0.036(2) -0.0150(17) -0.0018(16) 0.0096(17)
C16 0.0289(19) 0.0289(18) 0.041(2) 0.0011(16) 0.0030(16) -0.0037(15)
C17 0.042(2) 0.0275(18) 0.034(2) -0.0053(16) 0.0015(17) -0.0050(16)
C18 0.047(2) 0.0334(19) 0.026(2) 0.0011(15) 0.0074(16) 0.0069(16)
C19 0.0329(19) 0.037(2) 0.035(2) 0.0049(16) 0.0079(16) -0.0029(16)
C20 0.0326(19) 0.0266(17) 0.026(2) 0.0020(14) -0.0012(15) -0.0054(14)
C21 0.039(2) 0.0242(17) 0.034(2) 0.0021(15) 0.0065(16) 0.0049(15)
C22 0.0381(19) 0.0258(17) 0.030(2) 0.0021(15) 0.0065(15) 0.0082(15)
C23 0.048(2) 0.0271(18) 0.035(2) -0.0007(15) 0.0092(17) 0.0118(16)
C24 0.055(2) 0.0290(18) 0.028(2) -0.0019(15) 0.0097(17) 0.0119(16)
C25 0.046(2) 0.0345(19) 0.027(2) 0.0012(16) 0.0042(16) 0.0074(16)
C26 0.045(2) 0.0300(18) 0.025(2) 0.0008(15) 0.0042(16) 0.0061(16)
C27 0.047(2) 0.0322(19) 0.026(2) 0.0033(15) 0.0037(16) 0.0035(16)
C28 0.045(2) 0.0316(18) 0.026(2) 0.0004(15) 0.0027(16) 0.0072(16)
C29 0.041(2) 0.0305(18) 0.029(2) -0.0004(15) 0.0007(16) 0.0053(16)
C30 0.044(2) 0.0330(19) 0.033(2) 0.0024(16) 0.0018(17) 0.0062(16)
C31 0.043(2) 0.0313(18) 0.028(2) 0.0019(15) -0.0002(16) 0.0077(16)
C32 0.047(2) 0.038(2) 0.028(2) 0.0034(16) 0.0005(17) 0.0101(17)
C33 0.055(2) 0.040(2) 0.031(2) 0.0065(17) 0.0076(18) 0.0110(18)
C34 0.081(3) 0.056(3) 0.047(3) 0.019(2) 0.006(2) 0.016(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 O4 2.040(2) . ?
Co1 O3 2.046(2) . ?
Co1 O6 2.062(2) . ?
Co1 O1 2.067(2) . ?
Co1 O5 2.072(2) . ?
Co1 O2 2.077(2) . ?
F1 C1 1.321(4) . ?
F2 C1 1.326(4) . ?
F3 C1 1.326(4) . ?
F4 C5 1.312(4) . ?
F5 C5 1.323(4) . ?
F6 C5 1.314(4) . ?
F7 C6 1.322(5) . ?
F8 C6 1.322(4) . ?
F9 C6 1.317(5) . ?
F10 C10 1.259(5) . ?
F11 C10 1.308(4) . ?
F12 C10 1.301(5) . ?
F13 C11 1.281(4) . ?
F14 C11 1.325(4) . ?
F15 C11 1.281(4) . ?
F16 C15 1.330(5) . ?
F17 C15 1.306(5) . ?
F18 C15 1.316(4) . ?
O1 C2 1.248(4) . ?
O2 C4 1.251(4) . ?
O3 C7 1.258(4) . ?
O4 C9 1.246(4) . ?
O5 C12 1.245(4) . ?
O6 C14 1.255(4) . ?
N1 C20 1.344(4) . ?
N1 C16 1.345(4) . ?
N1 C21 1.481(4) . ?
C1 C2 1.522(5) . ?
C2 C3 1.393(5) . ?
C3 C4 1.382(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.532(5) . ?
C6 C7 1.523(5) . ?
C7 C8 1.385(5) . ?
C8 C9 1.390(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.526(5) . ?
C11 C12 1.529(5) . ?
C12 C13 1.394(5) . ?
C13 C14 1.383(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.529(5) . ?
C16 C17 1.370(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.359(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.507(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.523(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.519(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.520(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.509(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.524(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.511(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.521(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.509(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.520(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.516(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.512(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.513(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
O4 Co1 O3 88.26(9) . . ?
O4 Co1 O6 91.11(9) . . ?
O3 Co1 O6 179.04(10) . . ?
O4 Co1 O1 94.78(9) . . ?
O3 Co1 O1 95.60(9) . . ?
O6 Co1 O1 85.17(9) . . ?
O4 Co1 O5 89.22(9) . . ?
O3 Co1 O5 90.13(9) . . ?
O6 Co1 O5 89.13(9) . . ?
O1 Co1 O5 173.10(9) . . ?
O4 Co1 O2 177.06(9) . . ?
O3 Co1 O2 92.10(9) . . ?
O6 Co1 O2 88.49(9) . . ?
O1 Co1 O2 88.09(9) . . ?
O5 Co1 O2 87.86(9) . . ?
C2 O1 Co1 124.3(2) . . ?
C4 O2 Co1 124.4(2) . . ?
C7 O3 Co1 124.9(2) . . ?
C9 O4 Co1 124.4(2) . . ?
C12 O5 Co1 124.2(2) . . ?
C14 O6 Co1 123.7(2) . . ?
C20 N1 C16 120.1(3) . . ?
C20 N1 C21 120.4(3) . . ?
C16 N1 C21 119.5(3) . . ?
F1 C1 F2 107.4(3) . . ?
F1 C1 F3 106.6(3) . . ?
F2 C1 F3 106.0(3) . . ?
F1 C1 C2 110.9(3) . . ?
F2 C1 C2 113.9(3) . . ?
F3 C1 C2 111.6(3) . . ?
O1 C2 C3 128.9(3) . . ?
O1 C2 C1 113.4(3) . . ?
C3 C2 C1 117.7(3) . . ?
C4 C3 C2 122.8(3) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
O2 C4 C3 128.8(3) . . ?
O2 C4 C5 113.0(3) . . ?
C3 C4 C5 118.2(3) . . ?
F4 C5 F6 108.0(3) . . ?
F4 C5 F5 105.1(3) . . ?
F6 C5 F5 107.0(3) . . ?
F4 C5 C4 111.5(3) . . ?
F6 C5 C4 114.3(3) . . ?
F5 C5 C4 110.4(3) . . ?
F9 C6 F8 106.4(3) . . ?
F9 C6 F7 107.4(4) . . ?
F8 C6 F7 106.6(3) . . ?
F9 C6 C7 114.0(3) . . ?
F8 C6 C7 112.1(3) . . ?
F7 C6 C7 109.9(3) . . ?
O3 C7 C8 128.1(3) . . ?
O3 C7 C6 113.8(3) . . ?
C8 C7 C6 118.0(3) . . ?
C7 C8 C9 122.2(3) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
O4 C9 C8 128.6(3) . . ?
O4 C9 C10 114.4(3) . . ?
C8 C9 C10 117.0(3) . . ?
F10 C10 F12 106.4(4) . . ?
F10 C10 F11 108.0(4) . . ?
F12 C10 F11 103.4(4) . . ?
F10 C10 C9 112.6(3) . . ?
F12 C10 C9 112.1(4) . . ?
F11 C10 C9 113.6(3) . . ?
F15 C11 F13 110.2(4) . . ?
F15 C11 F14 103.6(3) . . ?
F13 C11 F14 104.0(3) . . ?
F15 C11 C12 113.8(3) . . ?
F13 C11 C12 113.7(3) . . ?
F14 C11 C12 110.4(3) . . ?
O5 C12 C13 128.7(3) . . ?
O5 C12 C11 115.1(3) . . ?
C13 C12 C11 116.2(3) . . ?
C14 C13 C12 123.4(3) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
O6 C14 C13 128.7(3) . . ?
O6 C14 C15 112.8(3) . . ?
C13 C14 C15 118.4(3) . . ?
F17 C15 F18 107.4(3) . . ?
F17 C15 F16 106.5(3) . . ?
F18 C15 F16 106.6(3) . . ?
F17 C15 C14 111.1(3) . . ?
F18 C15 C14 114.2(3) . . ?
F16 C15 C14 110.6(3) . . ?
N1 C16 C17 120.7(3) . . ?
N1 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N1 C20 C19 121.2(3) . . ?
N1 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
N1 C21 C22 111.2(3) . . ?
N1 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
N1 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 112.8(3) . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C22 113.1(3) . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 114.6(3) . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 114.3(3) . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 113.5(3) . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 115.0(3) . . ?
C28 C27 H27A 108.5 . . ?
C26 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C26 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 C29 113.7(3) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 114.8(3) . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 113.5(3) . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 114.5(3) . . ?
C32 C31 H31A 108.6 . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 113.8(3) . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 C34 114.1(3) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
O4 Co1 O1 C2 162.8(2) . . . . ?
O3 Co1 O1 C2 -108.5(2) . . . . ?
O6 Co1 O1 C2 72.1(2) . . . . ?
O5 Co1 O1 C2 37.6(9) . . . . ?
O2 Co1 O1 C2 -16.6(2) . . . . ?
O4 Co1 O2 C4 -152.1(16) . . . . ?
O3 Co1 O2 C4 111.0(3) . . . . ?
O6 Co1 O2 C4 -69.8(3) . . . . ?
O1 Co1 O2 C4 15.4(3) . . . . ?
O5 Co1 O2 C4 -159.0(3) . . . . ?
O4 Co1 O3 C7 -15.4(2) . . . . ?
O6 Co1 O3 C7 34(5) . . . . ?
O1 Co1 O3 C7 -110.0(2) . . . . ?
O5 Co1 O3 C7 73.8(2) . . . . ?
O2 Co1 O3 C7 161.7(2) . . . . ?
O3 Co1 O4 C9 19.8(3) . . . . ?
O6 Co1 O4 C9 -159.5(3) . . . . ?
O1 Co1 O4 C9 115.3(3) . . . . ?
O5 Co1 O4 C9 -70.4(3) . . . . ?
O2 Co1 O4 C9 -77.3(18) . . . . ?
O4 Co1 O5 C12 -102.3(3) . . . . ?
O3 Co1 O5 C12 169.5(3) . . . . ?
O6 Co1 O5 C12 -11.2(3) . . . . ?
O1 Co1 O5 C12 23.2(9) . . . . ?
O2 Co1 O5 C12 77.4(3) . . . . ?
O4 Co1 O6 C14 104.7(3) . . . . ?
O3 Co1 O6 C14 55(5) . . . . ?
O1 Co1 O6 C14 -160.6(3) . . . . ?
O5 Co1 O6 C14 15.5(3) . . . . ?
O2 Co1 O6 C14 -72.4(3) . . . . ?
Co1 O1 C2 C3 12.0(5) . . . . ?
Co1 O1 C2 C1 -167.0(2) . . . . ?
F1 C1 C2 O1 63.3(4) . . . . ?
F2 C1 C2 O1 -175.4(3) . . . . ?
F3 C1 C2 O1 -55.4(4) . . . . ?
F1 C1 C2 C3 -115.9(3) . . . . ?
F2 C1 C2 C3 5.4(4) . . . . ?
F3 C1 C2 C3 125.4(3) . . . . ?
O1 C2 C3 C4 1.1(6) . . . . ?
C1 C2 C3 C4 -179.9(3) . . . . ?
Co1 O2 C4 C3 -9.4(5) . . . . ?
Co1 O2 C4 C5 170.2(2) . . . . ?
C2 C3 C4 O2 -2.5(6) . . . . ?
C2 C3 C4 C5 177.8(3) . . . . ?
O2 C4 C5 F4 -54.2(4) . . . . ?
C3 C4 C5 F4 125.4(3) . . . . ?
O2 C4 C5 F6 -177.1(3) . . . . ?
C3 C4 C5 F6 2.6(5) . . . . ?
O2 C4 C5 F5 62.2(4) . . . . ?
C3 C4 C5 F5 -118.2(4) . . . . ?
Co1 O3 C7 C8 6.1(5) . . . . ?
Co1 O3 C7 C6 -176.4(2) . . . . ?
F9 C6 C7 O3 166.1(3) . . . . ?
F8 C6 C7 O3 45.2(4) . . . . ?
F7 C6 C7 O3 -73.2(4) . . . . ?
F9 C6 C7 C8 -16.1(5) . . . . ?
F8 C6 C7 C8 -137.0(3) . . . . ?
F7 C6 C7 C8 104.6(4) . . . . ?
O3 C7 C8 C9 6.4(6) . . . . ?
C6 C7 C8 C9 -171.0(3) . . . . ?
Co1 O4 C9 C8 -15.7(5) . . . . ?
Co1 O4 C9 C10 167.4(2) . . . . ?
C7 C8 C9 O4 -1.0(6) . . . . ?
C7 C8 C9 C10 175.8(3) . . . . ?
O4 C9 C10 F10 88.3(5) . . . . ?
C8 C9 C10 F10 -88.9(5) . . . . ?
O4 C9 C10 F12 -31.6(5) . . . . ?
C8 C9 C10 F12 151.1(4) . . . . ?
O4 C9 C10 F11 -148.4(3) . . . . ?
C8 C9 C10 F11 34.3(5) . . . . ?
Co1 O5 C12 C13 4.5(5) . . . . ?
Co1 O5 C12 C11 -174.6(2) . . . . ?
F15 C11 C12 O5 -144.6(4) . . . . ?
F13 C11 C12 O5 -17.3(5) . . . . ?
F14 C11 C12 O5 99.3(4) . . . . ?
F15 C11 C12 C13 36.1(5) . . . . ?
F13 C11 C12 C13 163.5(4) . . . . ?
F14 C11 C12 C13 -80.0(4) . . . . ?
O5 C12 C13 C14 3.3(6) . . . . ?
C11 C12 C13 C14 -177.6(3) . . . . ?
Co1 O6 C14 C13 -14.1(5) . . . . ?
Co1 O6 C14 C15 167.1(2) . . . . ?
C12 C13 C14 O6 2.2(6) . . . . ?
C12 C13 C14 C15 -179.1(3) . . . . ?
O6 C14 C15 F17 -49.5(4) . . . . ?
C13 C14 C15 F17 131.6(4) . . . . ?
O6 C14 C15 F18 -171.2(3) . . . . ?
C13 C14 C15 F18 9.9(5) . . . . ?
O6 C14 C15 F16 68.5(4) . . . . ?
C13 C14 C15 F16 -110.4(4) . . . . ?
C20 N1 C16 C17 -1.0(5) . . . . ?
C21 N1 C16 C17 -179.4(3) . . . . ?
N1 C16 C17 C18 0.3(6) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C16 N1 C20 C19 1.1(5) . . . . ?
C21 N1 C20 C19 179.4(3) . . . . ?
C18 C19 C20 N1 -0.4(6) . . . . ?
C20 N1 C21 C22 -105.4(3) . . . . ?
C16 N1 C21 C22 73.0(4) . . . . ?
N1 C21 C22 C23 178.7(3) . . . . ?
C21 C22 C23 C24 -172.4(3) . . . . ?
C22 C23 C24 C25 -60.9(4) . . . . ?
C23 C24 C25 C26 179.1(3) . . . . ?
C24 C25 C26 C27 -177.1(3) . . . . ?
C25 C26 C27 C28 178.7(3) . . . . ?
C26 C27 C28 C29 -178.7(3) . . . . ?
C27 C28 C29 C30 179.1(3) . . . . ?
C28 C29 C30 C31 178.6(3) . . . . ?
C29 C30 C31 C32 177.9(3) . . . . ?
C30 C31 C32 C33 178.6(3) . . . . ?
C31 C32 C33 C34 178.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.071

#===END