# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Li, Xiaoyan'
_publ_contact_author_email       xli63@sdu.edu.cn

_publ_section_title              
;
Imine-assisted C-F Bond Activation Using Low-valent Cobalt
Compounds Supported by Trimethylphosphine Ligands and
Formation of Novel Organic Fluorides
;
loop_
_publ_author_name
'Zhe Lian'
'Xiaofeng Xu'
'Hongjian Sun'
'Yue Chen'
'Tingting Zheng'
;
Xiaoyan Li
;

# Attachment '- 8.cif'

data_071205e
_database_code_depnum_ccdc_archive 'CCDC 761538'
#TrackingRef '- 8.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H32 Co F2 N P2, C21 H20 F2 N2, C5 H12'
_chemical_formula_sum            'C47 H64 Co F4 N3 P2'
_chemical_formula_weight         867.88

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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   P2(1)/c

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

_cell_length_a                   12.7602(13)
_cell_length_b                   22.376(2)
_cell_length_c                   17.1926(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.235(7)
_cell_angle_gamma                90.00
_cell_volume                     4797.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5110
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      22.51

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.202
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'CCD area detector'
_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            22121
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.05
_reflns_number_total             8448
_reflns_number_gt                5551
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0681P)^2^+1.0906P] 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         8448
_refine_ls_number_parameters     514
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.03027(3) 0.278239(16) 0.06930(2) 0.05410(14) Uani 1 1 d . . .
P1 P 1.10933(7) 0.35707(4) 0.13563(5) 0.0665(2) Uani 1 1 d . . .
P2 P 0.96138(8) 0.20217(4) -0.00725(5) 0.0714(3) Uani 1 1 d . . .
F1 F 0.90364(13) 0.32557(7) 0.02197(9) 0.0645(4) Uani 1 1 d . . .
F2 F 1.18320(18) 0.13871(10) 0.30129(13) 0.1035(7) Uani 1 1 d . . .
F3 F 0.4987(2) 0.03741(17) 0.3351(2) 0.1554(13) Uani 1 1 d . . .
F4 F 0.79594(19) 0.04968(11) 0.54786(14) 0.1060(7) Uani 1 1 d . . .
N1 N 0.96292(18) 0.25008(9) 0.16098(12) 0.0499(5) Uani 1 1 d . . .
N2 N 0.7819(3) 0.11085(13) 0.39354(17) 0.0855(9) Uani 1 1 d . . .
H2 H 0.8306 0.1313 0.4246 0.103 Uiso 1 1 calc R . .
N3 N 0.6687(3) 0.15309(13) 0.46974(17) 0.0948(10) Uani 1 1 d . . .
H3 H 0.7137 0.1525 0.5147 0.114 Uiso 1 1 calc R . .
C1 C 1.1467(2) 0.22973(13) 0.12033(18) 0.0600(7) Uani 1 1 d . . .
C2 C 1.1279(2) 0.20184(12) 0.18979(17) 0.0595(7) Uani 1 1 d . . .
C3 C 1.2046(3) 0.16423(15) 0.2344(2) 0.0761(9) Uani 1 1 d . . .
C4 C 1.3003(3) 0.15252(18) 0.2146(3) 0.0935(12) Uani 1 1 d . . .
H4 H 1.3505 0.1272 0.2452 0.112 Uiso 1 1 calc R . .
C5 C 1.3192(3) 0.17959(19) 0.1477(3) 0.0961(12) Uani 1 1 d . . .
H5 H 1.3839 0.1721 0.1328 0.115 Uiso 1 1 calc R . .
C6 C 1.2465(3) 0.21754(16) 0.1014(2) 0.0816(10) Uani 1 1 d . . .
H6 H 1.2638 0.2354 0.0569 0.098 Uiso 1 1 calc R . .
C7 C 1.0263(2) 0.21483(12) 0.20838(16) 0.0574(7) Uani 1 1 d . . .
H7 H 1.0067 0.1985 0.2529 0.069 Uiso 1 1 calc R . .
C8 C 0.8587(2) 0.26160(12) 0.17637(15) 0.0517(7) Uani 1 1 d . . .
C9 C 0.8149(2) 0.31785(13) 0.16357(16) 0.0574(7) Uani 1 1 d . . .
H9 H 0.8525 0.3481 0.1442 0.069 Uiso 1 1 calc R . .
C10 C 0.7155(3) 0.32940(15) 0.17952(19) 0.0720(9) Uani 1 1 d . . .
H10 H 0.6871 0.3677 0.1708 0.086 Uiso 1 1 calc R . .
C11 C 0.6568(3) 0.28588(18) 0.2080(2) 0.0790(10) Uani 1 1 d . . .
C12 C 0.7005(3) 0.22989(17) 0.2191(2) 0.0779(10) Uani 1 1 d . . .
H12 H 0.6622 0.1997 0.2377 0.093 Uiso 1 1 calc R . .
C13 C 0.7996(3) 0.21694(14) 0.20357(17) 0.0639(8) Uani 1 1 d . . .
H13 H 0.8270 0.1784 0.2113 0.077 Uiso 1 1 calc R . .
C14 C 1.0991(3) 0.30378(17) -0.0200(2) 0.0872(11) Uani 1 1 d . . .
H14A H 1.1615 0.3274 0.0009 0.131 Uiso 1 1 calc R . .
H14B H 1.0491 0.3271 -0.0576 0.131 Uiso 1 1 calc R . .
H14C H 1.1197 0.2691 -0.0460 0.131 Uiso 1 1 calc R . .
C15 C 1.0896(3) 0.36655(19) 0.2361(2) 0.1030(13) Uani 1 1 d . . .
H15A H 1.1314 0.3998 0.2606 0.155 Uiso 1 1 calc R . .
H15B H 1.1119 0.3310 0.2663 0.155 Uiso 1 1 calc R . .
H15C H 1.0151 0.3739 0.2347 0.155 Uiso 1 1 calc R . .
C16 C 1.0651(4) 0.42749(16) 0.0878(3) 0.1163(15) Uani 1 1 d . . .
H16A H 0.9907 0.4335 0.0880 0.174 Uiso 1 1 calc R . .
H16B H 1.0746 0.4268 0.0339 0.174 Uiso 1 1 calc R . .
H16C H 1.1067 0.4595 0.1161 0.174 Uiso 1 1 calc R . .
C17 C 1.2549(3) 0.36222(19) 0.1544(3) 0.1021(13) Uani 1 1 d . . .
H17A H 1.2772 0.4010 0.1756 0.153 Uiso 1 1 calc R . .
H17B H 1.2785 0.3564 0.1055 0.153 Uiso 1 1 calc R . .
H17C H 1.2859 0.3320 0.1920 0.153 Uiso 1 1 calc R . .
C18 C 0.8689(4) 0.2236(2) -0.0977(2) 0.1245(17) Uani 1 1 d . . .
H18A H 0.9044 0.2497 -0.1282 0.187 Uiso 1 1 calc R . .
H18B H 0.8086 0.2439 -0.0847 0.187 Uiso 1 1 calc R . .
H18C H 0.8446 0.1885 -0.1285 0.187 Uiso 1 1 calc R . .
C19 C 0.8799(4) 0.15027(19) 0.0353(3) 0.1304(18) Uani 1 1 d . . .
H19A H 0.8183 0.1707 0.0459 0.196 Uiso 1 1 calc R . .
H19B H 0.9214 0.1344 0.0841 0.196 Uiso 1 1 calc R . .
H19C H 0.8570 0.1182 -0.0015 0.196 Uiso 1 1 calc R . .
C20 C 1.0523(4) 0.1515(3) -0.0404(4) 0.164(3) Uani 1 1 d . . .
H20A H 1.0122 0.1225 -0.0759 0.246 Uiso 1 1 calc R . .
H20B H 1.0952 0.1315 0.0047 0.246 Uiso 1 1 calc R . .
H20C H 1.0981 0.1735 -0.0678 0.246 Uiso 1 1 calc R . .
C21 C 0.5463(3) 0.3003(2) 0.2241(3) 0.1328(19) Uani 1 1 d . . .
H21A H 0.4920 0.2815 0.1846 0.199 Uiso 1 1 calc R . .
H21B H 0.5356 0.3428 0.2221 0.199 Uiso 1 1 calc R . .
H21C H 0.5420 0.2858 0.2759 0.199 Uiso 1 1 calc R . .
C22 C 0.6774(3) 0.10774(15) 0.4113(2) 0.0835(10) Uani 1 1 d . . .
H22 H 0.6250 0.1172 0.3624 0.100 Uiso 1 1 calc R . .
C23 C 0.6508(3) 0.04646(18) 0.4387(2) 0.0815(10) Uani 1 1 d . . .
C24 C 0.5645(4) 0.0125(3) 0.3992(4) 0.1140(17) Uani 1 1 d . . .
C25 C 0.5413(6) -0.0424(4) 0.4216(6) 0.164(4) Uani 1 1 d . . .
H25 H 0.4820 -0.0625 0.3926 0.197 Uiso 1 1 calc R . .
C26 C 0.6030(8) -0.0689(3) 0.4860(6) 0.166(4) Uani 1 1 d . . .
H26 H 0.5865 -0.1071 0.5007 0.199 Uiso 1 1 calc R . .
C27 C 0.6923(5) -0.0384(2) 0.5306(4) 0.131(2) Uani 1 1 d . . .
H27 H 0.7362 -0.0554 0.5752 0.157 Uiso 1 1 calc R . .
C28 C 0.7113(4) 0.01884(18) 0.5042(3) 0.0919(12) Uani 1 1 d . . .
C29 C 0.5908(3) 0.19758(15) 0.45657(18) 0.0687(8) Uani 1 1 d . . .
C30 C 0.4942(3) 0.19322(18) 0.4028(2) 0.0876(10) Uani 1 1 d . . .
H30 H 0.4783 0.1586 0.3727 0.105 Uiso 1 1 calc R . .
C31 C 0.4209(3) 0.2392(2) 0.3929(2) 0.0927(11) Uani 1 1 d . . .
H31 H 0.3565 0.2346 0.3561 0.111 Uiso 1 1 calc R . .
C32 C 0.4392(3) 0.29127(18) 0.4348(2) 0.0816(10) Uani 1 1 d . . .
C33 C 0.5346(3) 0.29521(17) 0.4893(2) 0.0841(10) Uani 1 1 d . . .
H33 H 0.5496 0.3298 0.5196 0.101 Uiso 1 1 calc R . .
C34 C 0.6091(3) 0.24961(15) 0.5007(2) 0.0768(9) Uani 1 1 d . . .
H34 H 0.6725 0.2539 0.5386 0.092 Uiso 1 1 calc R . .
C35 C 0.3584(3) 0.3421(2) 0.4212(3) 0.1180(15) Uani 1 1 d . . .
H35A H 0.3613 0.3631 0.4703 0.177 Uiso 1 1 calc R . .
H35B H 0.2877 0.3262 0.4025 0.177 Uiso 1 1 calc R . .
H35C H 0.3753 0.3691 0.3823 0.177 Uiso 1 1 calc R . .
C36 C 0.8081(4) 0.08274(14) 0.3293(2) 0.0774(10) Uani 1 1 d . . .
C37 C 0.9136(4) 0.08189(15) 0.3212(2) 0.0913(11) Uani 1 1 d . . .
H37 H 0.9667 0.0991 0.3603 0.110 Uiso 1 1 calc R . .
C38 C 0.9407(4) 0.05567(17) 0.2553(3) 0.1056(14) Uani 1 1 d . . .
H38 H 1.0122 0.0557 0.2513 0.127 Uiso 1 1 calc R . .
C39 C 0.8663(6) 0.02963(18) 0.1957(3) 0.1117(16) Uani 1 1 d . . .
C40 C 0.7643(5) 0.03054(19) 0.2043(2) 0.1106(15) Uani 1 1 d . . .
H40 H 0.7120 0.0130 0.1649 0.133 Uiso 1 1 calc R . .
C41 C 0.7331(4) 0.05642(17) 0.2693(2) 0.0972(12) Uani 1 1 d . . .
H41 H 0.6612 0.0560 0.2724 0.117 Uiso 1 1 calc R . .
C42 C 0.8988(6) -0.0007(2) 0.1238(3) 0.152(2) Uani 1 1 d . . .
H42A H 0.9686 0.0129 0.1195 0.227 Uiso 1 1 calc R . .
H42B H 0.8477 0.0093 0.0761 0.227 Uiso 1 1 calc R . .
H42C H 0.9002 -0.0433 0.1311 0.227 Uiso 1 1 calc R . .
C43 C 0.7932(15) 0.4800(7) 0.2754(13) 0.394(12) Uani 1 1 d D . .
H43A H 0.8310 0.5148 0.2991 0.591 Uiso 1 1 calc R . .
H43B H 0.7527 0.4899 0.2233 0.591 Uiso 1 1 calc R . .
H43C H 0.8437 0.4490 0.2712 0.591 Uiso 1 1 calc R . .
C44 C 0.7203(18) 0.4592(8) 0.3250(11) 0.424(16) Uani 1 1 d D . .
H44A H 0.6484 0.4566 0.2925 0.509 Uiso 1 1 calc R . .
H44B H 0.7416 0.4193 0.3441 0.509 Uiso 1 1 calc R . .
C45 C 0.7182(16) 0.4974(7) 0.3927(10) 0.52(2) Uani 1 1 d D . .
H45A H 0.7047 0.5387 0.3764 0.625 Uiso 1 1 calc R . .
H45B H 0.7851 0.4951 0.4318 0.625 Uiso 1 1 calc R . .
C46 C 0.621(2) 0.4703(11) 0.4270(15) 0.63(3) Uani 1 1 d D . .
H46A H 0.6131 0.4276 0.4175 0.753 Uiso 1 1 calc R . .
H46B H 0.6295 0.4780 0.4836 0.753 Uiso 1 1 calc R . .
C47 C 0.5297(14) 0.5032(14) 0.3810(14) 0.66(3) Uani 1 1 d D . .
H47A H 0.4665 0.4787 0.3735 0.992 Uiso 1 1 calc R . .
H47B H 0.5441 0.5136 0.3301 0.992 Uiso 1 1 calc R . .
H47C H 0.5185 0.5389 0.4090 0.992 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 0.0650(3) 0.0501(2) 0.0481(2) -0.00139(16) 0.01423(17) 0.00207(18)
P1 0.0630(5) 0.0566(5) 0.0810(6) -0.0079(4) 0.0178(4) -0.0092(4)
P2 0.0945(7) 0.0630(5) 0.0522(5) -0.0135(4) 0.0053(4) 0.0060(5)
F1 0.0749(11) 0.0613(10) 0.0563(9) 0.0095(8) 0.0120(8) 0.0081(8)
F2 0.1125(16) 0.0996(15) 0.0856(15) 0.0253(12) -0.0076(12) 0.0251(13)
F3 0.0978(19) 0.186(3) 0.171(3) -0.099(3) 0.0020(19) -0.0263(19)
F4 0.1053(16) 0.1011(16) 0.1074(16) 0.0243(13) 0.0132(13) -0.0030(14)
N1 0.0588(14) 0.0426(12) 0.0458(12) -0.0016(10) 0.0059(11) -0.0007(11)
N2 0.101(2) 0.083(2) 0.0711(19) -0.0131(15) 0.0169(17) -0.0252(17)
N3 0.114(2) 0.080(2) 0.0717(18) -0.0263(15) -0.0223(17) 0.0224(18)
C1 0.0651(19) 0.0527(17) 0.0614(18) -0.0100(14) 0.0113(15) 0.0044(14)
C2 0.0658(19) 0.0492(16) 0.0585(18) -0.0076(13) 0.0019(15) 0.0023(14)
C3 0.082(2) 0.067(2) 0.069(2) -0.0041(17) -0.0086(18) 0.0108(19)
C4 0.083(3) 0.087(3) 0.097(3) -0.016(2) -0.013(2) 0.026(2)
C5 0.070(2) 0.102(3) 0.113(3) -0.031(3) 0.011(2) 0.020(2)
C6 0.073(2) 0.088(3) 0.084(2) -0.0085(19) 0.0186(19) 0.014(2)
C7 0.0676(19) 0.0535(17) 0.0488(16) 0.0015(13) 0.0071(14) -0.0022(15)
C8 0.0554(17) 0.0580(17) 0.0401(14) 0.0027(12) 0.0061(12) -0.0018(14)
C9 0.0599(18) 0.0550(17) 0.0579(17) 0.0048(13) 0.0138(14) -0.0006(14)
C10 0.069(2) 0.071(2) 0.077(2) 0.0071(17) 0.0170(17) 0.0071(17)
C11 0.061(2) 0.097(3) 0.081(2) 0.010(2) 0.0185(17) -0.0021(19)
C12 0.066(2) 0.089(3) 0.080(2) 0.0215(19) 0.0181(18) -0.014(2)
C13 0.068(2) 0.0613(18) 0.0606(18) 0.0140(14) 0.0093(15) -0.0040(16)
C14 0.104(3) 0.095(3) 0.072(2) 0.0084(19) 0.042(2) 0.005(2)
C15 0.105(3) 0.108(3) 0.098(3) -0.051(2) 0.026(2) -0.034(2)
C16 0.116(3) 0.056(2) 0.166(4) -0.001(2) 0.007(3) -0.012(2)
C17 0.072(2) 0.098(3) 0.137(4) -0.018(3) 0.026(2) -0.024(2)
C18 0.171(5) 0.113(3) 0.068(3) -0.010(2) -0.024(3) -0.003(3)
C19 0.203(5) 0.087(3) 0.096(3) -0.028(2) 0.020(3) -0.061(3)
C20 0.144(4) 0.153(5) 0.185(5) -0.113(4) 0.013(4) 0.030(4)
C21 0.070(3) 0.158(4) 0.184(5) 0.031(4) 0.058(3) 0.010(3)
C22 0.100(3) 0.071(2) 0.067(2) -0.0224(17) -0.0089(19) 0.008(2)
C23 0.076(2) 0.078(2) 0.095(3) -0.032(2) 0.027(2) -0.011(2)
C24 0.091(3) 0.114(4) 0.148(5) -0.066(3) 0.052(3) -0.024(3)
C25 0.153(6) 0.122(6) 0.260(10) -0.101(6) 0.142(7) -0.070(5)
C26 0.222(9) 0.074(4) 0.266(10) -0.051(5) 0.193(8) -0.053(5)
C27 0.179(5) 0.078(3) 0.173(5) 0.006(3) 0.120(5) 0.005(3)
C28 0.099(3) 0.072(3) 0.121(3) -0.015(2) 0.059(3) -0.012(2)
C29 0.077(2) 0.066(2) 0.0585(18) -0.0034(15) 0.0057(16) -0.0037(18)
C30 0.082(2) 0.087(3) 0.087(3) -0.019(2) 0.001(2) -0.011(2)
C31 0.066(2) 0.116(3) 0.089(3) -0.009(2) -0.001(2) -0.002(2)
C32 0.074(2) 0.095(3) 0.077(2) 0.005(2) 0.020(2) 0.012(2)
C33 0.094(3) 0.077(2) 0.078(2) -0.0074(18) 0.011(2) 0.006(2)
C34 0.082(2) 0.071(2) 0.069(2) -0.0065(17) -0.0008(17) 0.0015(19)
C35 0.102(3) 0.133(4) 0.117(3) 0.010(3) 0.017(3) 0.036(3)
C36 0.121(3) 0.0501(18) 0.059(2) 0.0022(15) 0.016(2) -0.010(2)
C37 0.127(4) 0.055(2) 0.093(3) 0.0086(19) 0.027(3) -0.009(2)
C38 0.154(4) 0.065(2) 0.110(3) 0.008(2) 0.056(3) 0.005(3)
C39 0.199(6) 0.058(2) 0.087(3) 0.008(2) 0.051(4) 0.012(3)
C40 0.175(5) 0.082(3) 0.070(3) -0.011(2) 0.015(3) 0.003(3)
C41 0.137(4) 0.080(3) 0.072(2) -0.010(2) 0.014(2) -0.007(2)
C42 0.278(7) 0.085(3) 0.113(4) -0.004(3) 0.090(4) 0.027(4)
C43 0.39(2) 0.258(15) 0.53(4) 0.011(18) 0.09(2) -0.135(14)
C44 0.67(5) 0.262(19) 0.268(19) -0.049(18) -0.05(2) -0.02(2)
C45 0.92(6) 0.28(2) 0.27(2) 0.126(16) -0.08(3) -0.10(3)
C46 0.61(4) 0.52(4) 0.60(5) 0.30(4) -0.21(4) -0.16(3)
C47 0.39(2) 1.06(8) 0.44(3) 0.42(4) -0.13(2) -0.16(3)

_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 C1 1.898(3) . ?
Co1 F1 1.9589(16) . ?
Co1 C14 2.007(3) . ?
Co1 N1 2.048(2) . ?
Co1 P2 2.2161(9) . ?
Co1 P1 2.2231(9) . ?
P1 C15 1.811(4) . ?
P1 C16 1.811(4) . ?
P1 C17 1.821(4) . ?
P2 C20 1.799(4) . ?
P2 C18 1.807(4) . ?
P2 C19 1.813(4) . ?
F2 C3 1.363(4) . ?
F3 C24 1.355(6) . ?
F4 C28 1.364(5) . ?
N1 C7 1.289(3) . ?
N1 C8 1.433(3) . ?
N2 C36 1.373(4) . ?
N2 C22 1.431(5) . ?
N2 H2 0.8600 . ?
N3 C29 1.391(4) . ?
N3 C22 1.449(4) . ?
N3 H3 0.8600 . ?
C1 C6 1.407(4) . ?
C1 C2 1.412(4) . ?
C2 C3 1.391(4) . ?
C2 C7 1.430(4) . ?
C3 C4 1.360(5) . ?
C4 C5 1.365(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.375(4) . ?
C8 C13 1.391(4) . ?
C9 C10 1.378(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(5) . ?
C11 C21 1.527(5) . ?
C12 C13 1.377(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.512(5) . ?
C22 H22 0.9800 . ?
C23 C28 1.371(6) . ?
C23 C24 1.390(6) . ?
C24 C25 1.339(9) . ?
C25 C26 1.351(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.408(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.396(6) . ?
C27 H27 0.9300 . ?
C29 C30 1.378(5) . ?
C29 C34 1.382(4) . ?
C30 C31 1.377(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.363(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(5) . ?
C32 C35 1.519(5) . ?
C33 C34 1.380(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C41 1.382(5) . ?
C36 C37 1.382(5) . ?
C37 C38 1.383(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.370(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.340(6) . ?
C39 C42 1.542(6) . ?
C40 C41 1.390(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.465(15) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.449(15) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.606(16) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.458(16) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 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
C1 Co1 F1 175.64(11) . . ?
C1 Co1 C14 95.15(15) . . ?
F1 Co1 C14 89.12(12) . . ?
C1 Co1 N1 83.30(11) . . ?
F1 Co1 N1 92.43(8) . . ?
C14 Co1 N1 178.34(13) . . ?
C1 Co1 P2 90.48(9) . . ?
F1 Co1 P2 88.86(6) . . ?
C14 Co1 P2 86.98(12) . . ?
N1 Co1 P2 92.43(6) . . ?
C1 Co1 P1 89.49(9) . . ?
F1 Co1 P1 91.65(6) . . ?
C14 Co1 P1 86.66(12) . . ?
N1 Co1 P1 93.91(6) . . ?
P2 Co1 P1 173.61(4) . . ?
C15 P1 C16 103.8(2) . . ?
C15 P1 C17 99.6(2) . . ?
C16 P1 C17 103.5(2) . . ?
C15 P1 Co1 116.28(13) . . ?
C16 P1 Co1 113.18(15) . . ?
C17 P1 Co1 118.44(14) . . ?
C20 P2 C18 104.0(3) . . ?
C20 P2 C19 100.8(3) . . ?
C18 P2 C19 101.1(2) . . ?
C20 P2 Co1 118.09(17) . . ?
C18 P2 Co1 114.35(15) . . ?
C19 P2 Co1 116.20(13) . . ?
C7 N1 C8 118.4(2) . . ?
C7 N1 Co1 111.44(19) . . ?
C8 N1 Co1 130.08(17) . . ?
C36 N2 C22 123.1(3) . . ?
C36 N2 H2 118.4 . . ?
C22 N2 H2 118.4 . . ?
C29 N3 C22 123.1(3) . . ?
C29 N3 H3 118.5 . . ?
C22 N3 H3 118.5 . . ?
C6 C1 C2 115.7(3) . . ?
C6 C1 Co1 131.5(3) . . ?
C2 C1 Co1 112.8(2) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 C7 124.4(3) . . ?
C1 C2 C7 115.1(3) . . ?
C4 C3 F2 118.8(3) . . ?
C4 C3 C2 122.9(4) . . ?
F2 C3 C2 118.3(3) . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 H4 121.5 . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C6 122.8(4) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
N1 C7 C2 117.4(3) . . ?
N1 C7 H7 121.3 . . ?
C2 C7 H7 121.3 . . ?
C9 C8 C13 118.7(3) . . ?
C9 C8 N1 119.7(2) . . ?
C13 C8 N1 121.5(3) . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 122.0(3) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C12 C11 C10 117.4(3) . . ?
C12 C11 C21 122.2(3) . . ?
C10 C11 C21 120.4(4) . . ?
C11 C12 C13 122.0(3) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
Co1 C14 H14A 109.5 . . ?
Co1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Co1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C16 H16A 109.5 . . ?
P1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17A 109.5 . . ?
P1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C19 H19A 109.5 . . ?
P2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P2 C20 H20A 109.5 . . ?
P2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C21 H21A 109.5 . . ?
C11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 N3 109.0(3) . . ?
N2 C22 C23 113.1(3) . . ?
N3 C22 C23 111.3(3) . . ?
N2 C22 H22 107.7 . . ?
N3 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C28 C23 C24 113.9(5) . . ?
C28 C23 C22 122.7(3) . . ?
C24 C23 C22 123.4(5) . . ?
C25 C24 F3 118.3(6) . . ?
C25 C24 C23 124.1(7) . . ?
F3 C24 C23 117.5(5) . . ?
C24 C25 C26 120.8(8) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C27 119.8(7) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 116.4(6) . . ?
C28 C27 H27 121.8 . . ?
C26 C27 H27 121.8 . . ?
F4 C28 C23 117.8(3) . . ?
F4 C28 C27 117.2(5) . . ?
C23 C28 C27 125.0(5) . . ?
C30 C29 C34 116.8(3) . . ?
C30 C29 N3 124.4(3) . . ?
C34 C29 N3 118.8(3) . . ?
C31 C30 C29 121.2(3) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 122.5(4) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C31 C32 C33 116.3(4) . . ?
C31 C32 C35 121.6(4) . . ?
C33 C32 C35 122.1(4) . . ?
C32 C33 C34 122.3(4) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C33 C34 C29 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 C41 123.2(4) . . ?
N2 C36 C37 119.7(4) . . ?
C41 C36 C37 117.0(4) . . ?
C36 C37 C38 120.4(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 122.6(5) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C40 C39 C38 116.5(4) . . ?
C40 C39 C42 121.8(6) . . ?
C38 C39 C42 121.7(6) . . ?
C39 C40 C41 123.0(5) . . ?
C39 C40 H40 118.5 . . ?
C41 C40 H40 118.5 . . ?
C36 C41 C40 120.4(4) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C43 113.8(15) . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 C46 102.7(14) . . ?
C44 C45 H45A 111.2 . . ?
C46 C45 H45A 111.2 . . ?
C44 C45 H45B 111.2 . . ?
C46 C45 H45B 111.2 . . ?
H45A C45 H45B 109.1 . . ?
C47 C46 C45 101.5(13) . . ?
C47 C46 H46A 111.5 . . ?
C45 C46 H46A 111.5 . . ?
C47 C46 H46B 111.5 . . ?
C45 C46 H46B 111.5 . . ?
H46A C46 H46B 109.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 F4 0.86 2.54 2.978(4) 112.5 .
N3 H3 F1 0.86 2.45 2.980(4) 120.6 4_566
N2 H2 F1 0.86 1.99 2.803(3) 158.5 4_566

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.041


# Attachment '- 6.cif'

data_6
_database_code_depnum_ccdc_archive 'CCDC 761539'
#TrackingRef '- 6.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H30 Co F2 N P2'
_chemical_formula_sum            'C20 H30 Co F2 N P2'
_chemical_formula_weight         443.32

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.7532(18)
_cell_length_b                   13.961(3)
_cell_length_c                   18.876(4)
_cell_angle_alpha                87.60(3)
_cell_angle_beta                 89.85(3)
_cell_angle_gamma                75.58(3)
_cell_volume                     2232.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1115
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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 P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36864
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         27.54
_reflns_number_total             10236
_reflns_number_gt                8105
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0510P)^2^+0.7413P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10236
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.607
_refine_ls_shift/su_mean         0.007

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 0.5884(3) 0.73234(17) 0.53389(10) 0.0490(5) Uani 1 1 d . . .
C2 C 0.6595(2) 0.71306(16) 0.60270(11) 0.0472(5) Uani 1 1 d . . .
H2 H 0.7681 0.6896 0.6085 0.057 Uiso 1 1 calc R . .
C4 C 0.6388(2) 0.71490(15) 0.72553(10) 0.0441(4) Uani 1 1 d . . .
C5 C 0.5669(3) 0.67491(17) 0.78060(10) 0.0505(5) Uani 1 1 d . . .
H5 H 0.4695 0.6612 0.7735 0.061 Uiso 1 1 calc R . .
C6 C 0.6410(3) 0.65528(19) 0.84681(12) 0.0640(6) Uani 1 1 d . . .
H6 H 0.5927 0.6283 0.8838 0.077 Uiso 1 1 calc R . .
C7 C 0.7838(3) 0.6754(2) 0.85776(13) 0.0699(7) Uani 1 1 d . . .
H7 H 0.8336 0.6604 0.9017 0.084 Uiso 1 1 calc R . .
C8 C 0.8537(3) 0.7175(2) 0.80424(15) 0.0695(7) Uani 1 1 d . . .
H8 H 0.9501 0.7321 0.8123 0.083 Uiso 1 1 calc R . .
C9 C 0.7816(3) 0.73883(17) 0.73765(12) 0.0554(5) Uani 1 1 d . . .
H9 H 0.8285 0.7688 0.7016 0.066 Uiso 1 1 calc R . .
C10 C 0.6753(3) 0.7192(2) 0.47130(12) 0.0626(6) Uani 1 1 d . . .
C11 C 0.6076(4) 0.7402(2) 0.40656(13) 0.0741(8) Uani 1 1 d . . .
H11 H 0.6677 0.7316 0.3655 0.089 Uiso 1 1 calc R . .
C12 C 0.4467(4) 0.7749(2) 0.40355(12) 0.0726(8) Uani 1 1 d . . .
H12 H 0.3976 0.7900 0.3594 0.087 Uiso 1 1 calc R . .
C13 C 0.3538(3) 0.78845(19) 0.46454(11) 0.0630(6) Uani 1 1 d . . .
H13 H 0.2449 0.8118 0.4601 0.076 Uiso 1 1 calc R . .
C14 C 0.4231(3) 0.76715(16) 0.53257(10) 0.0471(5) Uani 1 1 d . . .
C17 C 0.1069(3) 0.8193(2) 0.59540(14) 0.0659(6) Uani 1 1 d . . .
H17A H 0.0966 0.8669 0.5564 0.099 Uiso 1 1 calc R . .
H17B H 0.0443 0.8489 0.6343 0.099 Uiso 1 1 calc R . .
H17C H 0.0713 0.7633 0.5809 0.099 Uiso 1 1 calc R . .
C19 C 0.0855(3) 0.6985(2) 0.32970(12) 0.0640(6) Uani 1 1 d . . .
H19 H 0.0555 0.7372 0.3687 0.077 Uiso 1 1 calc R . .
C20 C 0.1407(3) 0.73894(18) 0.26945(11) 0.0517(5) Uani 1 1 d . . .
H20 H 0.1495 0.8040 0.2684 0.062 Uiso 1 1 calc R . .
C21 C 0.1825(2) 0.68201(15) 0.21079(11) 0.0430(4) Uani 1 1 d . . .
C23 C 0.1889(2) 0.70151(15) 0.08696(11) 0.0458(5) Uani 1 1 d . . .
H23 H 0.1239 0.6583 0.0838 0.055 Uiso 1 1 calc R . .
C24 C 0.2442(2) 0.74485(16) 0.02473(10) 0.0453(5) Uani 1 1 d . . .
C25 C 0.2079(3) 0.7272(2) -0.04475(12) 0.0601(6) Uani 1 1 d . . .
C26 C 0.3394(2) 0.81065(15) 0.03787(10) 0.0436(4) Uani 1 1 d . . .
C27 C 0.3905(3) 0.85550(18) -0.02271(11) 0.0556(5) Uani 1 1 d . . .
H27 H 0.4537 0.8993 -0.0169 0.067 Uiso 1 1 calc R . .
C28 C 0.3504(3) 0.8367(2) -0.09020(12) 0.0636(7) Uani 1 1 d . . .
H28 H 0.3864 0.8686 -0.1286 0.076 Uiso 1 1 calc R . .
C29 C 0.2583(3) 0.7720(2) -0.10248(12) 0.0680(7) Uani 1 1 d . . .
H29 H 0.2318 0.7595 -0.1483 0.082 Uiso 1 1 calc R . .
C30 C 0.1739(3) 0.58455(17) 0.21398(13) 0.0553(5) Uani 1 1 d . . .
H30 H 0.2041 0.5454 0.1752 0.066 Uiso 1 1 calc R . .
C31 C 0.1202(3) 0.54486(19) 0.27486(16) 0.0673(7) Uani 1 1 d . . .
H31 H 0.1148 0.4791 0.2768 0.081 Uiso 1 1 calc R . .
C32 C 0.0749(3) 0.6024(2) 0.33231(14) 0.0656(7) Uani 1 1 d . . .
H32 H 0.0373 0.5760 0.3728 0.079 Uiso 1 1 calc R . .
C34 C 0.2469(8) 0.9929(3) 0.7047(2) 0.179(3) Uani 1 1 d . . .
H34A H 0.2780 0.9499 0.7460 0.268 Uiso 1 1 calc R . .
H34B H 0.1343 1.0083 0.6994 0.268 Uiso 1 1 calc R . .
H34C H 0.2798 1.0529 0.7100 0.268 Uiso 1 1 calc R . .
C35 C 0.2491(7) 1.0163(3) 0.5567(2) 0.152(2) Uani 1 1 d . . .
H35A H 0.2800 1.0773 0.5598 0.227 Uiso 1 1 calc R . .
H35B H 0.1363 1.0290 0.5594 0.227 Uiso 1 1 calc R . .
H35C H 0.2839 0.9871 0.5124 0.227 Uiso 1 1 calc R . .
C36 C 0.5279(5) 0.9580(3) 0.6314(3) 0.161(2) Uani 1 1 d . . .
H36A H 0.5162 1.0282 0.6310 0.241 Uiso 1 1 calc R . .
H36B H 0.5875 0.9313 0.5909 0.241 Uiso 1 1 calc R . .
H36C H 0.5822 0.9279 0.6740 0.241 Uiso 1 1 calc R . .
C37 C 0.1890(4) 0.5843(2) 0.68579(18) 0.0872(9) Uani 1 1 d . . .
H37A H 0.1900 0.5158 0.6818 0.131 Uiso 1 1 calc R . .
H37B H 0.0830 0.6242 0.6798 0.131 Uiso 1 1 calc R . .
H37C H 0.2281 0.5939 0.7317 0.131 Uiso 1 1 calc R . .
C38 C 0.4932(3) 0.52206(19) 0.62836(18) 0.0770(8) Uani 1 1 d . . .
H38A H 0.5374 0.5237 0.6747 0.116 Uiso 1 1 calc R . .
H38B H 0.5677 0.5315 0.5930 0.116 Uiso 1 1 calc R . .
H38C H 0.4696 0.4592 0.6230 0.116 Uiso 1 1 calc R . .
C39 C 0.2311(4) 0.5861(2) 0.53737(17) 0.0931(10) Uani 1 1 d . . .
H39A H 0.2247 0.5185 0.5423 0.140 Uiso 1 1 calc R . .
H39B H 0.2976 0.5935 0.4980 0.140 Uiso 1 1 calc R . .
H39C H 0.1274 0.6283 0.5291 0.140 Uiso 1 1 calc R . .
C40 C 0.1620(4) 1.0191(2) 0.21943(15) 0.0811(8) Uani 1 1 d . . .
H40A H 0.0698 1.0735 0.2178 0.122 Uiso 1 1 calc R . .
H40B H 0.2543 1.0438 0.2245 0.122 Uiso 1 1 calc R . .
H40C H 0.1552 0.9750 0.2590 0.122 Uiso 1 1 calc R . .
C41 C 0.1655(4) 1.0518(2) 0.07022(16) 0.0885(10) Uani 1 1 d . . .
H41A H 0.0704 1.1028 0.0758 0.133 Uiso 1 1 calc R . .
H41B H 0.1661 1.0254 0.0240 0.133 Uiso 1 1 calc R . .
H41C H 0.2552 1.0791 0.0752 0.133 Uiso 1 1 calc R . .
C42 C -0.0199(3) 0.9304(2) 0.12978(14) 0.0676(7) Uani 1 1 d . . .
H42A H -0.0376 0.8890 0.1693 0.101 Uiso 1 1 calc R . .
H42B H -0.0265 0.8980 0.0864 0.101 Uiso 1 1 calc R . .
H42C H -0.0984 0.9923 0.1293 0.101 Uiso 1 1 calc R . .
C43 C 0.7259(4) 0.6986(3) 0.05906(18) 0.1132(14) Uani 1 1 d . . .
H43A H 0.7611 0.7585 0.0579 0.170 Uiso 1 1 calc R . .
H43B H 0.6723 0.6944 0.0154 0.170 Uiso 1 1 calc R . .
H43C H 0.8151 0.6427 0.0650 0.170 Uiso 1 1 calc R . .
C44 C 0.7207(4) 0.6912(4) 0.20778(19) 0.1337(18) Uani 1 1 d . . .
H44A H 0.8118 0.6369 0.2031 0.200 Uiso 1 1 calc R . .
H44B H 0.6654 0.6808 0.2502 0.200 Uiso 1 1 calc R . .
H44C H 0.7535 0.7517 0.2103 0.200 Uiso 1 1 calc R . .
C45 C 0.5666(4) 0.5744(3) 0.1291(3) 0.1362(18) Uani 1 1 d . . .
H45A H 0.6676 0.5285 0.1248 0.204 Uiso 1 1 calc R . .
H45B H 0.5017 0.5703 0.0890 0.204 Uiso 1 1 calc R . .
H45C H 0.5166 0.5586 0.1718 0.204 Uiso 1 1 calc R . .
C46 C 0.5164(3) 0.9138(2) 0.12616(14) 0.0698(7) Uani 1 1 d . . .
H46A H 0.6044 0.8855 0.0968 0.105 Uiso 1 1 calc R . .
H46B H 0.5539 0.9251 0.1720 0.105 Uiso 1 1 calc R . .
H46C H 0.4580 0.9756 0.1046 0.105 Uiso 1 1 calc R . .
Co1 Co 0.37584(3) 0.82066(2) 0.136665(12) 0.04022(8) Uani 1 1 d . . .
Co2 Co 0.33391(3) 0.77466(2) 0.625825(13) 0.04075(8) Uani 1 1 d . . .
F1 F 0.25906(15) 0.77815(10) 0.72313(6) 0.0572(3) Uani 1 1 d . . .
F2 F 0.1177(2) 0.66104(15) -0.05348(9) 0.0915(5) Uani 1 1 d . . .
F3 F 0.40519(15) 0.82164(10) 0.23768(6) 0.0570(3) Uani 1 1 d . . .
F4 F 0.8360(2) 0.68469(16) 0.47654(9) 0.0957(6) Uani 1 1 d . . .
N1 N 0.56682(18) 0.72960(12) 0.65648(8) 0.0404(3) Uani 1 1 d . . .
N2 N 0.23371(17) 0.72536(12) 0.14765(8) 0.0388(3) Uani 1 1 d . . .
P1 P 0.17473(8) 0.95310(4) 0.13791(3) 0.05165(14) Uani 1 1 d . . .
P2 P 0.59264(6) 0.69914(5) 0.13227(3) 0.05563(16) Uani 1 1 d . . .
P3 P 0.31343(6) 0.62010(4) 0.61797(3) 0.04956(14) Uani 1 1 d . . .
P4 P 0.33701(8) 0.93290(4) 0.62843(3) 0.05416(15) Uani 1 1 d . . .

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
C1 0.0583(12) 0.0562(13) 0.0386(10) -0.0071(9) 0.0104(9) -0.0251(10)
C2 0.0437(11) 0.0553(13) 0.0460(11) -0.0110(9) 0.0066(8) -0.0174(9)
C4 0.0471(11) 0.0412(11) 0.0410(10) -0.0102(8) -0.0046(8) -0.0043(8)
C5 0.0505(12) 0.0573(13) 0.0394(10) -0.0049(9) 0.0001(9) -0.0049(10)
C6 0.0723(16) 0.0671(16) 0.0412(11) -0.0033(10) -0.0032(10) 0.0040(12)
C7 0.0747(17) 0.0752(17) 0.0510(13) -0.0124(12) -0.0211(12) -0.0004(14)
C8 0.0634(15) 0.0700(17) 0.0751(17) -0.0207(14) -0.0227(13) -0.0134(13)
C9 0.0578(13) 0.0533(13) 0.0581(13) -0.0105(10) -0.0083(10) -0.0180(10)
C10 0.0736(16) 0.0734(16) 0.0499(13) -0.0151(11) 0.0191(11) -0.0333(13)
C11 0.111(2) 0.0860(19) 0.0412(12) -0.0140(12) 0.0210(13) -0.0521(18)
C12 0.124(3) 0.0734(17) 0.0331(11) 0.0018(11) -0.0101(13) -0.0482(17)
C13 0.0804(17) 0.0728(16) 0.0411(11) 0.0043(11) -0.0104(11) -0.0304(13)
C14 0.0627(13) 0.0506(12) 0.0338(9) -0.0002(8) -0.0020(9) -0.0250(10)
C17 0.0475(12) 0.0714(17) 0.0748(16) 0.0083(13) -0.0081(11) -0.0091(11)
C19 0.0648(15) 0.0874(19) 0.0467(12) 0.0030(12) 0.0050(10) -0.0328(13)
C20 0.0563(12) 0.0595(13) 0.0456(11) 0.0033(10) -0.0004(9) -0.0272(11)
C21 0.0320(9) 0.0476(11) 0.0494(11) 0.0081(9) -0.0006(8) -0.0112(8)
C23 0.0364(10) 0.0488(12) 0.0537(11) -0.0064(9) -0.0038(8) -0.0128(8)
C24 0.0389(10) 0.0564(12) 0.0377(10) -0.0046(9) -0.0054(8) -0.0060(9)
C25 0.0426(11) 0.0812(17) 0.0536(13) -0.0190(12) -0.0106(9) -0.0072(11)
C26 0.0406(10) 0.0515(12) 0.0355(9) 0.0050(8) -0.0044(8) -0.0064(9)
C27 0.0594(13) 0.0634(14) 0.0402(11) 0.0089(10) 0.0002(9) -0.0100(11)
C28 0.0618(14) 0.0788(17) 0.0385(11) 0.0088(11) 0.0042(10) 0.0023(13)
C29 0.0563(14) 0.098(2) 0.0351(11) -0.0105(12) -0.0052(10) 0.0090(13)
C30 0.0454(11) 0.0453(12) 0.0735(15) 0.0047(10) 0.0101(10) -0.0095(9)
C31 0.0510(13) 0.0513(14) 0.098(2) 0.0241(13) 0.0058(13) -0.0142(11)
C32 0.0517(13) 0.0800(18) 0.0669(15) 0.0259(13) 0.0040(11) -0.0247(12)
C34 0.326(8) 0.096(3) 0.133(4) -0.060(3) 0.123(5) -0.082(4)
C35 0.249(6) 0.065(2) 0.141(4) 0.041(2) -0.098(4) -0.046(3)
C36 0.099(3) 0.064(2) 0.331(8) 0.007(3) -0.017(4) -0.044(2)
C37 0.0792(19) 0.079(2) 0.111(2) 0.0122(17) 0.0270(17) -0.0376(16)
C38 0.0579(15) 0.0522(15) 0.121(2) -0.0098(15) -0.0008(15) -0.0122(12)
C39 0.115(3) 0.085(2) 0.091(2) -0.0129(17) -0.0313(19) -0.0447(19)
C40 0.119(2) 0.0626(17) 0.0659(16) -0.0201(13) -0.0013(16) -0.0276(16)
C41 0.122(3) 0.0589(16) 0.0709(18) 0.0211(14) 0.0062(17) -0.0003(16)
C42 0.0563(14) 0.0644(16) 0.0735(16) -0.0087(13) -0.0086(12) 0.0023(12)
C43 0.0687(19) 0.167(4) 0.082(2) 0.024(2) 0.0250(16) 0.007(2)
C44 0.077(2) 0.214(5) 0.080(2) -0.008(3) -0.0384(18) 0.020(3)
C45 0.063(2) 0.069(2) 0.263(6) 0.003(3) 0.013(3) 0.0080(16)
C46 0.0773(17) 0.0818(18) 0.0651(15) 0.0095(13) -0.0049(13) -0.0499(15)
Co1 0.04269(14) 0.04953(16) 0.03206(13) 0.00624(11) -0.00583(10) -0.01951(12)
Co2 0.04089(14) 0.04695(16) 0.03477(13) 0.00139(11) 0.00141(10) -0.01213(11)
F1 0.0596(7) 0.0701(8) 0.0381(6) 0.0040(6) 0.0100(5) -0.0101(6)
F2 0.0819(11) 0.1332(15) 0.0719(10) -0.0357(10) -0.0120(8) -0.0454(11)
F3 0.0631(8) 0.0817(9) 0.0336(6) 0.0058(6) -0.0092(5) -0.0332(7)
F4 0.0716(10) 0.1453(17) 0.0739(10) -0.0268(10) 0.0346(8) -0.0307(10)
N1 0.0425(8) 0.0448(9) 0.0361(8) -0.0053(7) 0.0018(6) -0.0144(7)
N2 0.0354(8) 0.0405(9) 0.0401(8) 0.0016(6) -0.0017(6) -0.0095(6)
P1 0.0686(4) 0.0434(3) 0.0423(3) -0.0002(2) -0.0047(2) -0.0129(3)
P2 0.0370(3) 0.0788(4) 0.0481(3) 0.0134(3) -0.0035(2) -0.0114(3)
P3 0.0437(3) 0.0509(3) 0.0574(3) 0.0001(2) -0.0011(2) -0.0183(2)
P4 0.0677(4) 0.0468(3) 0.0477(3) -0.0001(2) 0.0019(3) -0.0141(3)

_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 C10 1.397(3) . ?
C1 C14 1.407(3) . ?
C1 C2 1.428(3) . ?
C2 N1 1.290(2) . ?
C4 C5 1.383(3) . ?
C4 C9 1.394(3) . ?
C4 N1 1.434(2) . ?
C5 C6 1.395(3) . ?
C6 C7 1.366(4) . ?
C7 C8 1.366(4) . ?
C8 C9 1.395(3) . ?
C10 C11 1.348(4) . ?
C10 F4 1.371(3) . ?
C11 C12 1.371(4) . ?
C12 C13 1.400(4) . ?
C13 C14 1.410(3) . ?
C14 Co2 1.920(2) . ?
C17 Co2 2.006(2) . ?
C19 C32 1.367(4) . ?
C19 C20 1.387(3) . ?
C20 C21 1.385(3) . ?
C21 C30 1.380(3) . ?
C21 N2 1.435(2) . ?
C23 N2 1.295(3) . ?
C23 C24 1.437(3) . ?
C24 C25 1.396(3) . ?
C24 C26 1.414(3) . ?
C25 C29 1.360(4) . ?
C25 F2 1.371(3) . ?
C26 C27 1.406(3) . ?
C26 Co1 1.9095(19) . ?
C27 C28 1.375(3) . ?
C28 C29 1.379(4) . ?
C30 C31 1.386(3) . ?
C31 C32 1.375(4) . ?
C34 P4 1.779(4) . ?
C35 P4 1.791(3) . ?
C36 P4 1.792(4) . ?
C37 P3 1.812(3) . ?
C38 P3 1.815(3) . ?
C39 P3 1.816(3) . ?
C40 P1 1.816(3) . ?
C41 P1 1.826(3) . ?
C42 P1 1.816(3) . ?
C43 P2 1.805(3) . ?
C44 P2 1.799(3) . ?
C45 P2 1.815(4) . ?
C46 Co1 2.005(2) . ?
Co1 F3 1.9258(12) . ?
Co1 N2 2.0397(16) . ?
Co1 P2 2.2123(11) . ?
Co1 P1 2.2138(10) . ?
Co2 F1 1.9470(12) . ?
Co2 N1 2.0551(17) . ?
Co2 P4 2.2187(8) . ?
Co2 P3 2.2204(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
C10 C1 C14 121.3(2) . . ?
C10 C1 C2 123.0(2) . . ?
C14 C1 C2 115.67(18) . . ?
N1 C2 C1 117.17(19) . . ?
C5 C4 C9 119.53(19) . . ?
C5 C4 N1 119.53(18) . . ?
C9 C4 N1 120.93(19) . . ?
C4 C5 C6 119.7(2) . . ?
C7 C6 C5 120.6(2) . . ?
C8 C7 C6 120.1(2) . . ?
C7 C8 C9 120.5(2) . . ?
C4 C9 C8 119.4(2) . . ?
C11 C10 F4 119.2(2) . . ?
C11 C10 C1 122.7(3) . . ?
F4 C10 C1 118.2(2) . . ?
C10 C11 C12 117.4(2) . . ?
C11 C12 C13 122.3(2) . . ?
C12 C13 C14 120.9(3) . . ?
C1 C14 C13 115.4(2) . . ?
C1 C14 Co2 112.50(14) . . ?
C13 C14 Co2 132.06(19) . . ?
C32 C19 C20 120.7(2) . . ?
C21 C20 C19 119.7(2) . . ?
C30 C21 C20 119.4(2) . . ?
C30 C21 N2 121.09(19) . . ?
C20 C21 N2 119.49(18) . . ?
N2 C23 C24 116.91(18) . . ?
C25 C24 C26 120.3(2) . . ?
C25 C24 C23 124.6(2) . . ?
C26 C24 C23 115.13(17) . . ?
C29 C25 F2 119.9(2) . . ?
C29 C25 C24 123.0(2) . . ?
F2 C25 C24 117.1(2) . . ?
C27 C26 C24 115.53(19) . . ?
C27 C26 Co1 131.90(17) . . ?
C24 C26 Co1 112.57(14) . . ?
C28 C27 C26 122.2(2) . . ?
C27 C28 C29 121.9(2) . . ?
C25 C29 C28 117.1(2) . . ?
C21 C30 C31 120.1(2) . . ?
C32 C31 C30 120.2(2) . . ?
C19 C32 C31 119.8(2) . . ?
C26 Co1 F3 175.30(7) . . ?
C26 Co1 C46 96.86(10) . . ?
F3 Co1 C46 87.73(9) . . ?
C26 Co1 N2 83.30(8) . . ?
F3 Co1 N2 92.10(6) . . ?
C46 Co1 N2 179.71(10) . . ?
C26 Co1 P2 90.29(7) . . ?
F3 Co1 P2 88.95(6) . . ?
C46 Co1 P2 86.81(9) . . ?
N2 Co1 P2 92.96(5) . . ?
C26 Co1 P1 89.48(7) . . ?
F3 Co1 P1 91.76(6) . . ?
C46 Co1 P1 87.18(9) . . ?
N2 Co1 P1 93.06(5) . . ?
P2 Co1 P1 173.91(3) . . ?
C14 Co2 F1 175.79(8) . . ?
C14 Co2 C17 96.98(11) . . ?
F1 Co2 C17 87.21(9) . . ?
C14 Co2 N1 82.73(8) . . ?
F1 Co2 N1 93.08(6) . . ?
C17 Co2 N1 179.61(10) . . ?
C14 Co2 P4 90.42(7) . . ?
F1 Co2 P4 90.12(5) . . ?
C17 Co2 P4 88.03(9) . . ?
N1 Co2 P4 91.71(6) . . ?
C14 Co2 P3 88.75(7) . . ?
F1 Co2 P3 91.03(5) . . ?
C17 Co2 P3 87.61(9) . . ?
N1 Co2 P3 92.65(6) . . ?
P4 Co2 P3 175.43(3) . . ?
C2 N1 C4 117.17(17) . . ?
C2 N1 Co2 111.81(14) . . ?
C4 N1 Co2 131.02(13) . . ?
C23 N2 C21 118.23(17) . . ?
C23 N2 Co1 112.04(13) . . ?
C21 N2 Co1 129.71(13) . . ?
C40 P1 C42 103.20(14) . . ?
C40 P1 C41 102.25(15) . . ?
C42 P1 C41 101.60(15) . . ?
C40 P1 Co1 113.37(11) . . ?
C42 P1 Co1 115.84(9) . . ?
C41 P1 Co1 118.47(11) . . ?
C44 P2 C43 102.25(19) . . ?
C44 P2 C45 103.0(2) . . ?
C43 P2 C45 100.1(2) . . ?
C44 P2 Co1 113.35(14) . . ?
C43 P2 Co1 118.99(12) . . ?
C45 P2 Co1 116.78(11) . . ?
C37 P3 C38 101.86(15) . . ?
C37 P3 C39 102.26(17) . . ?
C38 P3 C39 101.31(16) . . ?
C37 P3 Co2 113.08(11) . . ?
C38 P3 Co2 117.29(9) . . ?
C39 P3 Co2 118.60(11) . . ?
C34 P4 C35 103.3(3) . . ?
C34 P4 C36 101.5(3) . . ?
C35 P4 C36 100.1(2) . . ?
C34 P4 Co2 114.02(15) . . ?
C35 P4 Co2 119.31(13) . . ?
C36 P4 Co2 116.10(13) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.049

# Attachment '- 18.cif'

data_18
_database_code_depnum_ccdc_archive 'CCDC 761540'
#TrackingRef '- 18.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C22 H32 Co F2 N O P2), 3(H2 O)'
_chemical_formula_sum            'C66 H102 Co3 F6 N3 O6 P6 '
_chemical_formula_weight         1510.1

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'
P P 0.1023 0.0942 '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           ?
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   19.239(2)
_cell_length_b                   31.229(4)
_cell_length_c                   13.3773(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.644(2)
_cell_angle_gamma                90.00
_cell_volume                     7569.5(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      1.324
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3164.0
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37616
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13284
_reflns_number_gt                3172
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of 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^)+(0.1079P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13284
_refine_ls_number_parameters     946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.2464
_refine_ls_wR_factor_gt          0.1585
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_restrained_S_all      0.882
_refine_ls_shift/su_max          1.911
_refine_ls_shift/su_mean         0.392

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 0.3345(7) 0.3654(4) 0.6071(10) 0.047(4) Uani 1 1 d . A .
C2 C 0.4020(7) 0.3425(5) 0.6521(11) 0.065(4) Uani 1 1 d . . .
H2 H 0.4008 0.3129 0.6578 0.078 Uiso 1 1 calc R . .
C3 C 0.4687(8) 0.3632(6) 0.6871(12) 0.082(5) Uani 1 1 d . . .
H3 H 0.5115 0.3471 0.7164 0.098 Uiso 1 1 calc R . .
C4 C 0.4746(9) 0.4075(6) 0.6804(14) 0.097(7) Uani 1 1 d . . .
H4 H 0.5203 0.4210 0.7030 0.117 Uiso 1 1 calc R . .
C5 C 0.4105(9) 0.4302(6) 0.6392(16) 0.100(7) Uani 1 1 d . . .
C6 C 0.3413(8) 0.4104(5) 0.6021(11) 0.057(4) Uani 1 1 d . . .
C7 C 0.2744(8) 0.4335(5) 0.5501(11) 0.065(4) Uani 1 1 d . . .
H7 H 0.2751 0.4630 0.5406 0.078 Uiso 1 1 calc R . .
C8 C 0.1476(8) 0.4366(5) 0.4617(13) 0.057(4) Uani 1 1 d . . .
C9 C 0.0997(15) 0.4210(9) 0.379(3) 0.088(16) Uani 0.48(2) 1 d P A 1
H9 H 0.1048 0.3932 0.3576 0.105 Uiso 0.48(2) 1 calc PR A 1
C10 C 0.0393(19) 0.4462(12) 0.319(3) 0.086(13) Uani 0.48(2) 1 d P A 1
H10 H 0.0130 0.4382 0.2497 0.104 Uiso 0.48(2) 1 calc PR A 1
C11 C 0.0181(10) 0.4820(6) 0.3602(17) 0.094(6) Uani 1 1 d . . .
C12 C 0.072(2) 0.5009(10) 0.435(3) 0.071(12) Uani 0.48(2) 1 d P A 1
H12 H 0.0662 0.5294 0.4506 0.085 Uiso 0.48(2) 1 calc PR A 1
C13 C 0.145(2) 0.4783(12) 0.500(3) 0.079(14) Uani 0.48(2) 1 d P A 1
H13 H 0.1819 0.4907 0.5562 0.094 Uiso 0.48(2) 1 calc PR A 1
C9A C 0.0776(15) 0.4194(9) 0.474(2) 0.082(12) Uani 0.52(2) 1 d P A 2
H9A H 0.0776 0.3950 0.5140 0.098 Uiso 0.52(2) 1 calc PR A 2
C10A C 0.0149(16) 0.4412(9) 0.424(4) 0.125(19) Uani 0.52(2) 1 d P A 2
H10A H -0.0300 0.4317 0.4278 0.150 Uiso 0.52(2) 1 calc PR A 2
C12A C 0.083(2) 0.4919(12) 0.368(3) 0.094(13) Uani 0.52(2) 1 d P A 2
H12A H 0.0884 0.5175 0.3359 0.113 Uiso 0.52(2) 1 calc PR A 2
C13A C 0.1429(13) 0.4714(11) 0.415(4) 0.103(18) Uani 0.52(2) 1 d P A 2
H13A H 0.1866 0.4836 0.4129 0.123 Uiso 0.52(2) 1 calc PR A 2
C17 C 0.2998(10) 0.3387(7) 0.8242(13) 0.149(9) Uani 1 1 d . . .
H17A H 0.3387 0.3596 0.8440 0.223 Uiso 1 1 calc R . .
H17B H 0.3179 0.3124 0.8050 0.223 Uiso 1 1 calc R . .
H17C H 0.2829 0.3337 0.8830 0.223 Uiso 1 1 calc R . .
C18 C 0.1540(12) 0.3205(9) 0.7349(19) 0.240(15) Uani 1 1 d . . .
H18A H 0.1060 0.3296 0.6897 0.360 Uiso 1 1 calc R . .
H18B H 0.1561 0.3213 0.8075 0.360 Uiso 1 1 calc R . .
H18C H 0.1630 0.2918 0.7165 0.360 Uiso 1 1 calc R . .
C19 C 0.3123(9) 0.2888(5) 0.4078(14) 0.117(7) Uani 1 1 d . . .
H19A H 0.3124 0.2827 0.3374 0.175 Uiso 1 1 calc R . .
H19B H 0.2983 0.2636 0.4373 0.175 Uiso 1 1 calc R . .
H19C H 0.3609 0.2976 0.4515 0.175 Uiso 1 1 calc R . .
C20 C 0.2772(10) 0.3744(5) 0.3372(12) 0.114(7) Uani 1 1 d . . .
H20A H 0.3180 0.3889 0.3876 0.170 Uiso 1 1 calc R . .
H20B H 0.2373 0.3943 0.3082 0.170 Uiso 1 1 calc R . .
H20C H 0.2922 0.3630 0.2810 0.170 Uiso 1 1 calc R . .
F3 F 0.1275(4) 0.3397(3) 0.4994(8) 0.107(3) Uani 1 1 d . A .
C22 C 0.2462(8) 0.2882(5) 0.5898(15) 0.083(6) Uani 1 1 d . A .
C23 C -0.0015(7) 0.6338(4) 0.0585(10) 0.047(4) Uani 1 1 d . B .
C24 C -0.0670(7) 0.6576(5) 0.0157(10) 0.064(4) Uani 1 1 d . . .
H24 H -0.0644 0.6873 0.0108 0.077 Uiso 1 1 calc R . .
C25 C -0.1346(9) 0.6380(6) -0.0190(13) 0.086(6) Uani 1 1 d . . .
H25 H -0.1769 0.6548 -0.0444 0.103 Uiso 1 1 calc R . .
C26 C -0.1420(8) 0.5945(6) -0.0173(13) 0.101(7) Uani 1 1 d . . .
H26 H -0.1878 0.5814 -0.0465 0.121 Uiso 1 1 calc R . .
C27 C -0.0797(9) 0.5710(5) 0.0286(14) 0.097(6) Uani 1 1 d . . .
C28 C -0.0103(8) 0.5895(5) 0.0669(12) 0.064(5) Uani 1 1 d . . .
C29 C 0.0558(8) 0.5669(4) 0.1142(10) 0.067(5) Uani 1 1 d . . .
H29 H 0.0549 0.5372 0.1193 0.081 Uiso 1 1 calc R . .
C30 C 0.1844(8) 0.5635(5) 0.2034(13) 0.066(5) Uani 1 1 d . . .
C31 C 0.1913(18) 0.5288(10) 0.253(3) 0.094(13) Uani 0.556(19) 1 d P B 1
H31 H 0.1504 0.5174 0.2656 0.113 Uiso 0.556(19) 1 calc PR B 1
C32 C 0.2594(19) 0.5059(11) 0.290(4) 0.11(2) Uani 0.556(19) 1 d P B 1
H32 H 0.2551 0.4764 0.2948 0.135 Uiso 0.556(19) 1 calc PR B 1
C33 C 0.3129(11) 0.5173(7) 0.3112(17) 0.093(6) Uani 1 1 d . . .
C34 C 0.3197(14) 0.5564(12) 0.242(3) 0.122(14) Uani 0.556(19) 1 d P B 1
H34 H 0.3633 0.5633 0.2300 0.146 Uiso 0.556(19) 1 calc PR B 1
C35 C 0.2537(15) 0.5804(9) 0.199(3) 0.103(15) Uani 0.556(19) 1 d P B 1
H35 H 0.2548 0.6069 0.1679 0.124 Uiso 0.556(19) 1 calc PR B 1
C31A C 0.1901(15) 0.5214(10) 0.168(3) 0.063(11) Uani 0.444(19) 1 d P B 2
H31A H 0.1535 0.5112 0.1078 0.076 Uiso 0.444(19) 1 calc PR B 2
C32A C 0.243(3) 0.4974(14) 0.216(4) 0.105(19) Uani 0.444(19) 1 d P B 2
H32A H 0.2422 0.4687 0.1969 0.126 Uiso 0.444(19) 1 calc PR B 2
C34A C 0.2956(16) 0.5557(11) 0.345(3) 0.080(15) Uani 0.444(19) 1 d P B 2
H34A H 0.3291 0.5671 0.4063 0.097 Uiso 0.444(19) 1 calc PR B 2
C35A C 0.2323(18) 0.5791(11) 0.295(2) 0.071(11) Uani 0.444(19) 1 d P B 2
H35A H 0.2231 0.6048 0.3231 0.085 Uiso 0.444(19) 1 calc PR B 2
C34Z C 0.1808(12) 0.6778(9) -0.072(2) 0.246(16) Uani 1 1 d . . .
H34D H 0.2254 0.6615 -0.0581 0.370 Uiso 1 1 calc R . .
H34B H 0.1899 0.7020 -0.0256 0.370 Uiso 1 1 calc R . .
H34C H 0.1645 0.6875 -0.1446 0.370 Uiso 1 1 calc R . .
C35Z C 0.0374(12) 0.6625(6) -0.1606(12) 0.181(12) Uani 1 1 d . . .
H35D H 0.0595 0.6778 -0.2044 0.271 Uiso 1 1 calc R . .
H35B H 0.0061 0.6815 -0.1384 0.271 Uiso 1 1 calc R . .
H35C H 0.0085 0.6392 -0.2003 0.271 Uiso 1 1 calc R . .
C36 C 0.0215(9) 0.7120(5) 0.2621(15) 0.124(7) Uani 1 1 d . . .
H36D H -0.0279 0.7032 0.2222 0.186 Uiso 1 1 calc R . .
H36B H 0.0341 0.7368 0.2293 0.186 Uiso 1 1 calc R . .
H36C H 0.0245 0.7189 0.3334 0.186 Uiso 1 1 calc R . .
C37 C 0.0554(10) 0.6250(5) 0.3293(13) 0.114(7) Uani 1 1 d . . .
H37A H 0.0914 0.6025 0.3464 0.171 Uiso 1 1 calc R . .
H37B H 0.0091 0.6142 0.2827 0.171 Uiso 1 1 calc R . .
H37C H 0.0492 0.6355 0.3933 0.171 Uiso 1 1 calc R . .
C38 C 0.0862(9) 0.7114(5) 0.0764(14) 0.091(6) Uani 1 1 d . B .
C39 C 0.3322(7) 0.6345(4) 0.7264(9) 0.047(4) Uani 1 1 d . C .
C40 C 0.2659(7) 0.6579(5) 0.6815(10) 0.059(4) Uani 1 1 d . . .
H40 H 0.2674 0.6875 0.6752 0.071 Uiso 1 1 calc R . .
C41 C 0.1971(8) 0.6361(6) 0.6459(12) 0.077(5) Uani 1 1 d . . .
H41 H 0.1535 0.6515 0.6180 0.092 Uiso 1 1 calc R . .
C42 C 0.1953(9) 0.5924(6) 0.6528(15) 0.103(6) Uani 1 1 d . . .
H42 H 0.1503 0.5782 0.6284 0.123 Uiso 1 1 calc R . .
C43 C 0.2581(9) 0.5699(5) 0.6947(15) 0.086(6) Uani 1 1 d . . .
C44 C 0.3259(7) 0.5900(5) 0.7335(11) 0.061(4) Uani 1 1 d . . .
C45 C 0.3911(7) 0.5644(5) 0.7837(12) 0.069(5) Uani 1 1 d . . .
C46 C 0.5165(8) 0.5637(5) 0.8657(11) 0.063(5) Uani 1 1 d . . .
C47 C 0.5229(17) 0.5308(11) 0.930(3) 0.077(11) Uani 0.452(17) 1 d P C 1
H47 H 0.4821 0.5219 0.9466 0.092 Uiso 0.452(17) 1 calc PR C 1
C47A C 0.5240(15) 0.5205(9) 0.844(3) 0.070(9) Uani 0.548(17) 1 d P C 2
H47A H 0.4850 0.5060 0.7947 0.085 Uiso 0.548(17) 1 calc PR C 2
C48 C 0.593(2) 0.5079(14) 0.975(3) 0.099(18) Uani 0.452(17) 1 d P C 1
H48 H 0.5911 0.4822 1.0086 0.119 Uiso 0.452(17) 1 calc PR C 1
C48A C 0.5878(16) 0.4999(9) 0.893(3) 0.070(9) Uani 0.548(17) 1 d P C 2
H48A H 0.5925 0.4718 0.8725 0.084 Uiso 0.548(17) 1 calc PR C 2
C49 C 0.6471(12) 0.5179(7) 0.9726(19) 0.107(9) Uani 1 1 d . . .
C50 C 0.6541(17) 0.5574(9) 0.900(3) 0.087(15) Uani 0.452(17) 1 d P C 1
H50 H 0.6977 0.5643 0.8883 0.104 Uiso 0.452(17) 1 calc PR C 1
C50A C 0.6284(17) 0.5551(11) 1.006(3) 0.125(17) Uani 0.548(17) 1 d P C 2
H50A H 0.6599 0.5661 1.0695 0.151 Uiso 0.548(17) 1 calc PR C 2
C51 C 0.5917(14) 0.5794(9) 0.859(3) 0.057(10) Uani 0.452(17) 1 d P C 1
H51 H 0.5930 0.6052 0.8243 0.068 Uiso 0.452(17) 1 calc PR C 1
C51A C 0.5638(17) 0.5794(9) 0.951(3) 0.104(13) Uani 0.548(17) 1 d P C 2
H51A H 0.5561 0.6062 0.9755 0.125 Uiso 0.548(17) 1 calc PR C 2
C50Z C 0.5042(10) 0.6855(6) 1.0348(15) 0.168(10) Uani 1 1 d . . .
H50D H 0.4953 0.6879 1.1011 0.252 Uiso 1 1 calc R . .
H50B H 0.5192 0.7128 1.0161 0.252 Uiso 1 1 calc R . .
H50C H 0.5425 0.6649 1.0416 0.252 Uiso 1 1 calc R . .
C51Z C 0.3555(9) 0.7111(5) 0.9279(13) 0.109(7) Uani 1 1 d . . .
H51D H 0.3064 0.7021 0.8872 0.163 Uiso 1 1 calc R . .
H51B H 0.3682 0.7360 0.8956 0.163 Uiso 1 1 calc R . .
H51C H 0.3577 0.7179 0.9989 0.163 Uiso 1 1 calc R . .
C52 C 0.3906(10) 0.6249(5) 0.9984(13) 0.119(7) Uani 1 1 d . . .
H52A H 0.3833 0.6356 1.0614 0.179 Uiso 1 1 calc R . .
H52B H 0.4278 0.6030 1.0172 0.179 Uiso 1 1 calc R . .
H52C H 0.3451 0.6131 0.9518 0.179 Uiso 1 1 calc R . .
C53 C 0.5125(13) 0.6800(8) 0.592(2) 0.221(14) Uani 1 1 d . . .
H53A H 0.5603 0.6736 0.6429 0.331 Uiso 1 1 calc R . .
H53B H 0.5001 0.7092 0.6007 0.331 Uiso 1 1 calc R . .
H53C H 0.5133 0.6756 0.5218 0.331 Uiso 1 1 calc R . .
C54 C 0.3683(12) 0.6615(7) 0.5061(14) 0.183(11) Uani 1 1 d . . .
H54A H 0.3856 0.6639 0.4468 0.274 Uiso 1 1 calc R . .
H54B H 0.3525 0.6891 0.5218 0.274 Uiso 1 1 calc R . .
H54C H 0.3276 0.6419 0.4888 0.274 Uiso 1 1 calc R . .
C55 C 0.4200(7) 0.7117(5) 0.7413(13) 0.072(5) Uani 1 1 d . C .
F2 F 0.5391(4) 0.6604(3) 0.8330(8) 0.109(3) Uani 1 1 d . C .
F1 F 0.2060(4) 0.6605(3) 0.1670(8) 0.103(3) Uani 1 1 d . B .
C58 C 0.1701(10) 0.6867(6) 0.3696(15) 0.161(10) Uani 1 1 d . . .
H58A H 0.1578 0.6953 0.4305 0.241 Uiso 1 1 calc R . .
H58B H 0.1909 0.7105 0.3442 0.241 Uiso 1 1 calc R . .
H58C H 0.2055 0.6638 0.3890 0.241 Uiso 1 1 calc R . .
C59 C 0.1632(10) 0.3143(6) 0.2986(13) 0.158(10) Uani 1 1 d . . .
H59A H 0.1307 0.3383 0.2748 0.238 Uiso 1 1 calc R . .
H59B H 0.1392 0.2926 0.3264 0.238 Uiso 1 1 calc R . .
H59C H 0.1755 0.3028 0.2401 0.238 Uiso 1 1 calc R . .
C60 C 0.4764(15) 0.5958(8) 0.5903(17) 0.251(16) Uani 1 1 d . . .
H60A H 0.4417 0.5730 0.5834 0.377 Uiso 1 1 calc R . .
H60B H 0.5212 0.5895 0.6473 0.377 Uiso 1 1 calc R . .
H60C H 0.4868 0.5987 0.5253 0.377 Uiso 1 1 calc R . .
C62 C 0.7166(9) 0.4920(5) 1.0282(14) 0.124(7) Uani 1 1 d . C .
H62A H 0.7260 0.4922 1.1034 0.186 Uiso 1 1 calc R . .
H62B H 0.7577 0.5045 1.0136 0.186 Uiso 1 1 calc R . .
H62C H 0.7098 0.4631 1.0027 0.186 Uiso 1 1 calc R . .
C64 C 0.3850(8) 0.4931(5) 0.3649(15) 0.129(8) Uani 1 1 d . B .
H64A H 0.4238 0.5132 0.3974 0.193 Uiso 1 1 calc R . .
H64B H 0.3974 0.4766 0.3129 0.193 Uiso 1 1 calc R . .
H64C H 0.3788 0.4743 0.4182 0.193 Uiso 1 1 calc R . .
C65 C -0.0515(9) 0.5075(5) 0.3017(14) 0.120(7) Uani 1 1 d . A .
H65A H -0.0380 0.5361 0.2894 0.180 Uiso 1 1 calc R . .
H65B H -0.0831 0.5084 0.3439 0.180 Uiso 1 1 calc R . .
H65C H -0.0770 0.4940 0.2350 0.180 Uiso 1 1 calc R . .
C66 C 0.1524(9) 0.7416(6) 0.1233(18) 0.161(11) Uani 1 1 d . . .
H66A H 0.1359 0.7708 0.1120 0.241 Uiso 1 1 calc R . .
H66B H 0.1883 0.7366 0.0891 0.241 Uiso 1 1 calc R . .
H66C H 0.1743 0.7363 0.1981 0.241 Uiso 1 1 calc R . .
O2 O 0.0317(6) 0.7288(3) 0.0196(10) 0.095(4) Uani 1 1 d . . .
O1 O 0.3646(5) 0.7287(3) 0.6885(10) 0.103(5) Uani 1 1 d . . .
C69 C 0.4875(8) 0.7410(5) 0.7891(18) 0.177(12) Uani 1 1 d . . .
H69A H 0.5075 0.7488 0.7349 0.265 Uiso 1 1 calc R . .
H69B H 0.5244 0.7261 0.8450 0.265 Uiso 1 1 calc R . .
H69C H 0.4727 0.7664 0.8172 0.265 Uiso 1 1 calc R . .
C70 C 0.1946(15) 0.4054(7) 0.7432(17) 0.249(17) Uani 1 1 d . . .
H70A H 0.1836 0.4032 0.8079 0.374 Uiso 1 1 calc R . .
H70B H 0.1507 0.4129 0.6860 0.374 Uiso 1 1 calc R . .
H70C H 0.2314 0.4271 0.7509 0.374 Uiso 1 1 calc R . .
O3 O 0.3023(6) 0.2715(3) 0.6454(10) 0.101(4) Uani 1 1 d . . .
C72 C 0.1798(9) 0.2586(6) 0.5438(16) 0.168(11) Uani 1 1 d . . .
H72A H 0.1968 0.2301 0.5375 0.252 Uiso 1 1 calc R . .
H72B H 0.1500 0.2688 0.4751 0.252 Uiso 1 1 calc R . .
H72C H 0.1509 0.2582 0.5901 0.252 Uiso 1 1 calc R . .
C73 C 0.1380(16) 0.5939(6) -0.0775(16) 0.243(17) Uani 1 1 d . . .
H73A H 0.1092 0.5712 -0.0628 0.364 Uiso 1 1 calc R . .
H73B H 0.1888 0.5904 -0.0343 0.364 Uiso 1 1 calc R . .
H73C H 0.1338 0.5930 -0.1511 0.364 Uiso 1 1 calc R . .
N1 N 0.2138(6) 0.4125(4) 0.5170(9) 0.057(3) Uani 1 1 d . A .
N2 N 0.1176(6) 0.5870(4) 0.1504(8) 0.053(3) Uani 1 1 d . B .
N3 N 0.4508(6) 0.5871(3) 0.8155(8) 0.056(3) Uani 1 1 d . C .
O4 O 0.6808(5) 0.6786(3) 0.8836(9) 0.110(4) Uani 1 1 d . . .
H4B H 0.6395 0.6703 0.8407 0.164 Uiso 1 1 d R . .
H4A H 0.6854 0.7053 0.8752 0.164 Uiso 1 1 d R . .
O5 O 0.3470(5) 0.6784(4) 0.2168(9) 0.109(4) Uani 1 1 d . . .
H5B H 0.3051 0.6703 0.1753 0.164 Uiso 1 1 d R . .
H5A H 0.3519 0.7051 0.2088 0.164 Uiso 1 1 d R . .
O6 O 0.9856(5) 0.3216(3) 0.4498(9) 0.107(4) Uani 1 1 d . . .
H6B H 1.0258 0.3302 0.4954 0.160 Uiso 1 1 d R . .
H6A H 0.9809 0.2950 0.4584 0.160 Uiso 1 1 d R . .
F4 F 0.4138(6) 0.4732(3) 0.6364(11) 0.166(6) Uani 1 1 d . . .
F5 F -0.0805(6) 0.5266(3) 0.0329(11) 0.161(6) Uani 1 1 d . . .
F6 F 0.2529(6) 0.5264(3) 0.6989(10) 0.158(6) Uani 1 1 d . . .
P1 P 0.2470(2) 0.33155(14) 0.4021(3) 0.0736(13) Uani 1 1 d . A .
P2 P 0.2269(3) 0.3577(2) 0.7166(4) 0.103(2) Uani 1 1 d . A .
P3 P 0.1061(3) 0.6426(2) -0.0496(4) 0.105(2) Uani 1 1 d . B .
P4 P 0.0863(2) 0.66825(14) 0.2643(3) 0.0715(13) Uani 1 1 d . B .
P5 P 0.4397(3) 0.64262(19) 0.6167(4) 0.098(2) Uani 1 1 d . C .
P6 P 0.4199(2) 0.66829(15) 0.9316(3) 0.0735(13) Uani 1 1 d . C .
Co1 Co 0.23293(9) 0.34776(6) 0.55529(15) 0.0522(6) Uani 1 1 d . . .
Co2 Co 0.43380(9) 0.65220(6) 0.77799(15) 0.0517(6) Uani 1 1 d . . .
Co3 Co 0.10034(9) 0.65221(6) 0.11133(15) 0.0515(6) Uani 1 1 d . . .

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
C1 0.043(8) 0.053(10) 0.045(9) -0.006(8) 0.017(7) 0.012(7)
C2 0.037(9) 0.071(11) 0.085(11) 0.010(9) 0.019(8) 0.012(8)
C3 0.043(9) 0.107(14) 0.082(13) 0.003(12) 0.003(8) -0.004(9)
C4 0.051(12) 0.102(17) 0.119(17) -0.015(15) 0.003(10) -0.029(12)
C5 0.049(11) 0.076(14) 0.128(17) -0.021(13) -0.032(10) -0.010(11)
C6 0.058(10) 0.057(10) 0.051(10) -0.011(9) 0.010(7) -0.001(8)
C7 0.085(12) 0.036(10) 0.063(11) 0.003(8) 0.011(9) 0.014(8)
C8 0.055(9) 0.046(11) 0.063(11) 0.014(10) 0.011(8) 0.017(8)
C9 0.054(19) 0.033(19) 0.12(4) 0.00(2) -0.04(2) -0.005(15)
C10 0.08(2) 0.10(3) 0.06(2) 0.00(2) -0.001(18) 0.01(2)
C11 0.067(13) 0.091(14) 0.102(15) 0.004(13) -0.002(12) 0.028(11)
C12 0.08(2) 0.038(19) 0.12(3) 0.03(2) 0.07(2) 0.056(17)
C13 0.10(3) 0.07(3) 0.05(2) 0.02(2) 0.010(19) -0.02(2)
C9A 0.06(2) 0.09(2) 0.09(2) 0.061(19) 0.028(18) 0.031(17)
C10A 0.048(19) 0.04(2) 0.25(5) 0.03(3) 0.00(2) -0.007(15)
C12A 0.09(3) 0.08(2) 0.13(4) 0.04(2) 0.06(2) 0.018(19)
C13A 0.024(13) 0.09(3) 0.15(4) 0.05(3) -0.023(18) 0.030(15)
C17 0.19(2) 0.19(2) 0.078(13) 0.037(15) 0.069(14) 0.038(18)
C18 0.21(3) 0.35(4) 0.24(3) 0.04(3) 0.18(3) -0.05(3)
C19 0.150(18) 0.092(16) 0.119(19) -0.025(14) 0.060(14) 0.027(14)
C20 0.19(2) 0.096(15) 0.072(13) 0.005(12) 0.060(14) -0.003(15)
F3 0.034(5) 0.100(7) 0.175(10) 0.039(7) 0.017(5) 0.004(5)
C22 0.054(10) 0.060(12) 0.120(16) 0.033(11) 0.009(10) 0.001(8)
C23 0.037(8) 0.058(10) 0.042(9) 0.002(8) 0.007(6) 0.002(7)
C24 0.041(9) 0.091(12) 0.055(11) -0.002(10) 0.010(7) 0.005(8)
C25 0.050(12) 0.097(14) 0.097(14) -0.008(12) 0.008(10) 0.017(10)
C26 0.039(9) 0.129(16) 0.097(14) -0.006(13) -0.028(8) -0.010(10)
C27 0.071(12) 0.075(12) 0.109(14) -0.008(11) -0.017(10) -0.030(9)
C28 0.056(10) 0.052(10) 0.068(12) 0.000(9) 0.000(8) 0.006(8)
C29 0.079(12) 0.046(9) 0.067(11) 0.001(8) 0.012(9) -0.021(8)
C30 0.065(11) 0.048(10) 0.080(13) 0.013(10) 0.018(9) 0.017(8)
C31 0.11(3) 0.04(2) 0.16(3) 0.02(2) 0.09(3) -0.008(19)
C32 0.05(2) 0.04(2) 0.19(5) 0.04(3) -0.03(3) 0.007(16)
C33 0.079(14) 0.071(15) 0.113(16) 0.039(12) 0.010(12) 0.025(11)
C34 0.040(16) 0.20(4) 0.13(3) -0.02(2) 0.030(16) -0.041(18)
C35 0.053(18) 0.07(2) 0.16(4) 0.01(2) -0.001(19) 0.003(15)
C31A 0.062(19) 0.07(2) 0.06(2) -0.011(17) 0.025(16) 0.050(16)
C32A 0.17(5) 0.07(3) 0.11(3) -0.04(2) 0.10(3) -0.03(3)
C34A 0.03(2) 0.05(2) 0.13(4) 0.02(2) -0.01(2) 0.030(17)
C35A 0.09(2) 0.07(2) 0.038(17) -0.011(14) -0.008(17) 0.033(18)
C34Z 0.17(2) 0.39(5) 0.22(3) 0.00(3) 0.13(2) -0.09(3)
C35Z 0.31(3) 0.146(17) 0.052(13) 0.031(13) 0.014(16) 0.11(2)
C36 0.137(18) 0.097(14) 0.140(18) -0.042(13) 0.049(14) 0.017(13)
C37 0.17(2) 0.110(16) 0.080(15) 0.008(13) 0.069(14) -0.008(14)
C38 0.065(12) 0.065(13) 0.114(14) 0.039(11) -0.008(10) -0.017(10)
C39 0.054(9) 0.051(10) 0.039(8) 0.002(7) 0.020(7) 0.003(7)
C40 0.043(9) 0.061(11) 0.068(10) -0.003(9) 0.012(8) 0.004(8)
C41 0.044(9) 0.095(15) 0.070(12) -0.003(11) -0.009(8) 0.015(10)
C42 0.068(12) 0.090(13) 0.140(18) -0.007(13) 0.022(11) -0.028(10)
C43 0.075(12) 0.050(11) 0.113(17) -0.007(11) 0.004(11) -0.005(9)
C44 0.053(9) 0.065(11) 0.058(10) -0.012(9) 0.009(7) -0.023(8)
C45 0.051(8) 0.061(11) 0.074(11) -0.013(9) -0.008(7) -0.002(8)
C46 0.071(11) 0.064(11) 0.042(9) 0.012(8) 0.002(8) 0.016(9)
C47 0.10(2) 0.10(3) 0.04(2) -0.001(19) 0.047(18) 0.01(2)
C47A 0.065(19) 0.056(17) 0.09(3) 0.015(17) 0.027(16) 0.018(14)
C48 0.08(3) 0.13(4) 0.05(2) 0.06(2) -0.02(2) 0.05(3)
C48A 0.09(2) 0.055(18) 0.05(2) 0.007(16) 0.002(16) 0.017(16)
C49 0.103(16) 0.067(15) 0.12(2) 0.001(15) -0.012(15) 0.038(14)
C50 0.06(2) 0.06(2) 0.15(4) 0.06(2) 0.05(2) 0.044(17)
C50A 0.07(2) 0.09(3) 0.15(4) 0.00(2) -0.04(2) -0.024(19)
C51 0.031(15) 0.036(19) 0.11(3) 0.042(19) 0.033(16) 0.015(13)
C51A 0.09(2) 0.07(2) 0.13(3) 0.003(19) 0.00(2) 0.043(18)
C50Z 0.144(19) 0.15(2) 0.13(2) -0.046(17) -0.058(15) -0.022(17)
C51Z 0.136(17) 0.085(14) 0.117(17) -0.033(13) 0.057(14) 0.018(13)
C52 0.17(2) 0.114(16) 0.095(15) 0.022(13) 0.073(14) 0.002(15)
C53 0.20(3) 0.26(3) 0.25(4) 0.07(3) 0.14(3) -0.04(2)
C54 0.25(3) 0.20(3) 0.063(15) 0.028(17) 0.009(16) 0.09(2)
C55 0.041(9) 0.066(10) 0.121(15) 0.024(10) 0.044(9) 0.003(7)
F2 0.039(5) 0.098(7) 0.171(10) 0.032(8) 0.008(6) -0.002(5)
F1 0.036(5) 0.087(7) 0.173(10) 0.035(7) 0.017(5) 0.004(5)
C58 0.14(2) 0.158(18) 0.12(2) -0.038(17) -0.041(15) -0.022(15)
C59 0.16(2) 0.14(2) 0.102(15) -0.066(14) -0.046(13) 0.001(16)
C60 0.41(4) 0.25(3) 0.13(2) 0.06(2) 0.15(2) 0.23(3)
C62 0.105(15) 0.092(16) 0.146(18) 0.021(14) 0.004(12) 0.061(13)
C64 0.096(15) 0.097(14) 0.15(2) 0.027(14) -0.019(13) 0.040(12)
C65 0.090(14) 0.119(16) 0.125(19) 0.008(15) 0.000(13) 0.054(13)
C66 0.092(16) 0.084(17) 0.26(3) 0.085(19) 0.001(17) -0.012(13)
O2 0.079(8) 0.074(9) 0.117(10) 0.034(8) 0.011(7) 0.005(7)
O1 0.055(7) 0.075(8) 0.160(13) 0.038(8) 0.011(7) 0.015(6)
C69 0.073(13) 0.099(14) 0.31(3) 0.091(18) 0.003(16) -0.038(11)
C70 0.49(5) 0.18(3) 0.11(2) 0.04(2) 0.15(3) 0.21(3)
O3 0.077(8) 0.075(8) 0.136(11) 0.034(8) 0.016(8) 0.006(7)
C72 0.087(15) 0.115(17) 0.24(3) 0.071(18) -0.029(15) -0.037(13)
C73 0.52(5) 0.15(2) 0.101(19) 0.045(16) 0.17(3) 0.16(3)
N1 0.052(7) 0.054(8) 0.059(8) -0.007(7) 0.010(6) -0.005(6)
N2 0.058(8) 0.056(8) 0.045(7) 0.003(6) 0.019(6) 0.010(7)
N3 0.053(8) 0.052(8) 0.053(8) 0.006(7) 0.002(6) 0.012(6)
O4 0.064(8) 0.096(9) 0.151(12) -0.007(9) 0.012(7) -0.003(7)
O5 0.051(7) 0.114(10) 0.153(12) -0.011(9) 0.022(7) 0.004(7)
O6 0.047(7) 0.110(9) 0.157(12) -0.002(9) 0.024(7) -0.009(7)
F4 0.103(8) 0.070(8) 0.251(15) -0.008(9) -0.038(8) -0.038(7)
F5 0.104(9) 0.077(8) 0.232(15) -0.010(8) -0.036(8) -0.043(6)
F6 0.114(9) 0.073(8) 0.214(15) -0.008(8) -0.039(9) -0.035(7)
P1 0.085(3) 0.062(3) 0.060(3) -0.011(3) 0.006(2) -0.002(3)
P2 0.081(4) 0.165(6) 0.079(4) 0.044(4) 0.047(3) 0.051(4)
P3 0.085(4) 0.154(6) 0.091(4) 0.046(4) 0.051(3) 0.046(4)
P4 0.079(3) 0.063(3) 0.060(3) -0.011(3) 0.007(2) -0.002(3)
P5 0.078(4) 0.159(6) 0.077(4) 0.045(4) 0.053(3) 0.043(4)
P6 0.083(3) 0.061(3) 0.065(3) -0.011(3) 0.010(2) 0.000(3)
Co1 0.0357(11) 0.0527(14) 0.0644(14) 0.0139(12) 0.0120(9) 0.0051(9)
Co2 0.0357(11) 0.0531(14) 0.0644(14) 0.0138(12) 0.0143(9) 0.0039(10)
Co3 0.0355(11) 0.0525(14) 0.0642(14) 0.0142(12) 0.0135(10) 0.0051(9)

_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 C6 1.414(17) . ?
C1 C2 1.427(15) . ?
C1 Co1 1.922(13) . ?
C2 C3 1.371(17) . ?
C3 C4 1.39(2) . ?
C4 C5 1.37(2) . ?
C5 F4 1.343(18) . ?
C5 C6 1.399(19) . ?
C6 C7 1.434(17) . ?
C7 N1 1.282(15) . ?
C8 C13A 1.24(3) . ?
C8 C9 1.28(3) . ?
C8 C13 1.41(4) . ?
C8 N1 1.450(16) . ?
C8 C9A 1.51(3) . ?
C9 C10 1.41(4) . ?
C10 C11 1.37(4) . ?
C11 C12A 1.26(4) . ?
C11 C12 1.32(4) . ?
C11 C65 1.528(19) . ?
C11 C10A 1.55(4) . ?
C12 C13 1.54(4) . ?
C9A C10A 1.35(3) . ?
C12A C13A 1.28(4) . ?
C17 P2 1.741(17) . ?
C18 P2 1.90(2) . ?
C19 P1 1.817(15) . ?
C20 P1 1.794(15) . ?
F3 Co1 1.928(7) . ?
C22 O3 1.204(15) . ?
C22 C72 1.529(18) . ?
C22 Co1 1.913(15) . ?
C23 C28 1.403(17) . ?
C23 C24 1.410(16) . ?
C23 Co3 1.933(12) . ?
C24 C25 1.370(17) . ?
C25 C26 1.37(2) . ?
C26 C27 1.363(19) . ?
C27 F5 1.390(17) . ?
C27 C28 1.385(18) . ?
C28 C29 1.406(18) . ?
C29 N2 1.286(14) . ?
C30 C31 1.25(3) . ?
C30 C35A 1.35(3) . ?
C30 C31A 1.41(3) . ?
C30 N2 1.443(15) . ?
C30 C35 1.45(3) . ?
C31 C32 1.43(4) . ?
C32 C33 1.03(3) . ?
C33 C34A 1.36(4) . ?
C33 C64 1.53(2) . ?
C33 C34 1.56(4) . ?
C33 C32A 1.64(5) . ?
C34 C35 1.42(4) . ?
C31A C32A 1.25(6) . ?
C34A C35A 1.39(4) . ?
C34Z P3 1.91(2) . ?
C35Z P3 1.738(16) . ?
C36 P4 1.843(15) . ?
C37 P4 1.811(16) . ?
C38 O2 1.197(16) . ?
C38 C66 1.54(2) . ?
C38 Co3 1.905(17) . ?
C39 C44 1.403(18) . ?
C39 C40 1.416(16) . ?
C39 Co2 1.922(12) . ?
C40 C41 1.420(17) . ?
C41 C42 1.37(2) . ?
C42 C43 1.35(2) . ?
C43 F6 1.364(17) . ?
C43 C44 1.381(18) . ?
C44 C45 1.447(18) . ?
C45 N3 1.294(15) . ?
C46 C51A 1.29(3) . ?
C46 C47 1.32(3) . ?
C46 C47A 1.40(3) . ?
C46 N3 1.417(15) . ?
C46 C51 1.56(3) . ?
C47 C48 1.46(4) . ?
C47A C48A 1.35(3) . ?
C48 C49 1.10(4) . ?
C48A C49 1.39(3) . ?
C49 C50A 1.34(4) . ?
C49 C62 1.52(2) . ?
C49 C50 1.60(4) . ?
C50 C51 1.33(3) . ?
C50A C51A 1.43(4) . ?
C50Z P6 1.822(16) . ?
C51Z P6 1.812(15) . ?
C52 P6 1.815(15) . ?
C53 P5 1.931(19) . ?
C54 P5 1.749(17) . ?
C55 O1 1.188(15) . ?
C55 C69 1.541(18) . ?
C55 Co2 1.917(14) . ?
F2 Co2 1.926(7) . ?
F1 Co3 1.933(7) . ?
C58 P4 1.841(15) . ?
C59 P1 1.818(15) . ?
C60 P5 1.711(18) . ?
C70 P2 1.698(19) . ?
C73 P3 1.727(18) . ?
N1 Co1 2.087(12) . ?
N2 Co3 2.100(11) . ?
N3 Co2 2.094(10) . ?
P1 Co1 2.215(5) . ?
P2 Co1 2.221(5) . ?
P3 Co3 2.214(5) . ?
P4 Co3 2.210(5) . ?
P5 Co2 2.219(5) . ?
P6 Co2 2.217(5) . ?

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
C6 C1 C2 115.6(13) . . ?
C6 C1 Co1 111.5(10) . . ?
C2 C1 Co1 132.8(11) . . ?
C3 C2 C1 121.5(14) . . ?
C2 C3 C4 122.2(15) . . ?
C5 C4 C3 117.3(16) . . ?
F4 C5 C4 119.0(16) . . ?
F4 C5 C6 118.7(16) . . ?
C4 C5 C6 122.3(18) . . ?
C5 C6 C1 120.9(14) . . ?
C5 C6 C7 122.7(16) . . ?
C1 C6 C7 116.1(13) . . ?
N1 C7 C6 118.3(14) . . ?
C13A C8 C9 89(3) . . ?
C13A C8 C13 51(2) . . ?
C9 C8 C13 124(2) . . ?
C13A C8 N1 127.9(18) . . ?
C9 C8 N1 120(2) . . ?
C13 C8 N1 115(2) . . ?
C13A C8 C9A 116.8(19) . . ?
C9 C8 C9A 63(2) . . ?
C13 C8 C9A 98(2) . . ?
N1 C8 C9A 115.0(15) . . ?
C8 C9 C10 120(3) . . ?
C11 C10 C9 122(3) . . ?
C12A C11 C12 47(2) . . ?
C12A C11 C10 79(3) . . ?
C12 C11 C10 114(2) . . ?
C12A C11 C65 126(2) . . ?
C12 C11 C65 119(2) . . ?
C10 C11 C65 123(2) . . ?
C12A C11 C10A 112(2) . . ?
C12 C11 C10A 97(2) . . ?
C10 C11 C10A 68(2) . . ?
C65 C11 C10A 121.5(19) . . ?
C11 C12 C13 124(3) . . ?
C8 C13 C12 111(3) . . ?
C10A C9A C8 117(2) . . ?
C9A C10A C11 120(3) . . ?
C11 C12A C13A 129(3) . . ?
C8 C13A C12A 126(3) . . ?
O3 C22 C72 116.2(15) . . ?
O3 C22 Co1 126.0(13) . . ?
C72 C22 Co1 117.8(11) . . ?
C28 C23 C24 116.0(13) . . ?
C28 C23 Co3 113.5(10) . . ?
C24 C23 Co3 130.5(11) . . ?
C25 C24 C23 121.3(15) . . ?
C26 C25 C24 122.1(16) . . ?
C27 C26 C25 117.5(16) . . ?
C26 C27 F5 122.4(15) . . ?
C26 C27 C28 122.3(16) . . ?
F5 C27 C28 115.1(15) . . ?
C27 C28 C23 120.6(14) . . ?
C27 C28 C29 124.8(15) . . ?
C23 C28 C29 114.6(13) . . ?
N2 C29 C28 120.3(13) . . ?
C31 C30 C35A 85(3) . . ?
C31 C30 C31A 50(2) . . ?
C35A C30 C31A 122(2) . . ?
C31 C30 N2 128(2) . . ?
C35A C30 N2 119.0(19) . . ?
C31A C30 N2 117.8(17) . . ?
C31 C30 C35 114(2) . . ?
C35A C30 C35 63.2(19) . . ?
C31A C30 C35 99(2) . . ?
N2 C30 C35 118.2(17) . . ?
C30 C31 C32 123(3) . . ?
C33 C32 C31 129(4) . . ?
C32 C33 C34A 94(3) . . ?
C32 C33 C64 128(3) . . ?
C34A C33 C64 124(2) . . ?
C32 C33 C34 112(3) . . ?
C34A C33 C34 66(2) . . ?
C64 C33 C34 114.9(19) . . ?
C32 C33 C32A 34(4) . . ?
C34A C33 C32A 111(3) . . ?
C64 C33 C32A 124(3) . . ?
C34 C33 C32A 93(2) . . ?
C35 C34 C33 114(2) . . ?
C34 C35 C30 120(3) . . ?
C32A C31A C30 122(3) . . ?
C31A C32A C33 119(3) . . ?
C33 C34A C35A 125(3) . . ?
C34A C35A C30 118(3) . . ?
O2 C38 C66 114.2(16) . . ?
O2 C38 Co3 128.1(13) . . ?
C66 C38 Co3 117.7(12) . . ?
C44 C39 C40 117.0(13) . . ?
C44 C39 Co2 111.2(10) . . ?
C40 C39 Co2 131.8(11) . . ?
C41 C40 C39 120.0(14) . . ?
C42 C41 C40 119.8(15) . . ?
C43 C42 C41 120.6(16) . . ?
C42 C43 F6 118.0(16) . . ?
C42 C43 C44 121.4(17) . . ?
F6 C43 C44 120.6(15) . . ?
C43 C44 C39 121.1(15) . . ?
C43 C44 C45 119.1(15) . . ?
C39 C44 C45 119.8(12) . . ?
N3 C45 C44 112.8(13) . . ?
C51A C46 C47 81(2) . . ?
C51A C46 C47A 117(2) . . ?
C47 C46 C47A 52.5(16) . . ?
C51A C46 N3 118.3(18) . . ?
C47 C46 N3 125.7(19) . . ?
C47A C46 N3 122.4(18) . . ?
C51A C46 C51 63(2) . . ?
C47 C46 C51 113(2) . . ?
C47A C46 C51 97.3(19) . . ?
N3 C46 C51 120.4(16) . . ?
C46 C47 C48 121(3) . . ?
C48A C47A C46 120(3) . . ?
C49 C48 C47 127(4) . . ?
C47A C48A C49 124(3) . . ?
C48 C49 C50A 83(4) . . ?
C48 C49 C48A 50(3) . . ?
C50A C49 C48A 111(2) . . ?
C48 C49 C62 122(3) . . ?
C50A C49 C62 126(2) . . ?
C48A C49 C62 121(2) . . ?
C48 C49 C50 120(3) . . ?
C50A C49 C50 67(2) . . ?
C48A C49 C50 94(2) . . ?
C62 C49 C50 118(2) . . ?
C51 C50 C49 114(3) . . ?
C49 C50A C51A 125(3) . . ?
C50 C51 C46 122(3) . . ?
C46 C51A C50A 119(3) . . ?
O1 C55 C69 116.3(14) . . ?
O1 C55 Co2 127.2(12) . . ?
C69 C55 Co2 116.4(11) . . ?
C7 N1 C8 116.9(13) . . ?
C7 N1 Co1 110.3(10) . . ?
C8 N1 Co1 132.9(10) . . ?
C29 N2 C30 119.6(13) . . ?
C29 N2 Co3 109.4(9) . . ?
C30 N2 Co3 131.0(10) . . ?
C45 N3 C46 115.2(13) . . ?
C45 N3 Co2 113.7(9) . . ?
C46 N3 Co2 131.0(10) . . ?
C20 P1 C59 101.6(9) . . ?
C20 P1 C19 103.7(8) . . ?
C59 P1 C19 103.8(9) . . ?
C20 P1 Co1 115.9(6) . . ?
C59 P1 Co1 114.8(7) . . ?
C19 P1 Co1 115.3(6) . . ?
C70 P2 C17 112.0(11) . . ?
C70 P2 C18 99.8(11) . . ?
C17 P2 C18 96.3(10) . . ?
C70 P2 Co1 118.0(7) . . ?
C17 P2 Co1 117.7(6) . . ?
C18 P2 Co1 108.7(8) . . ?
C73 P3 C35Z 110.8(10) . . ?
C73 P3 C34Z 97.5(12) . . ?
C35Z P3 C34Z 93.2(11) . . ?
C73 P3 Co3 117.9(7) . . ?
C35Z P3 Co3 120.6(7) . . ?
C34Z P3 Co3 111.2(8) . . ?
C37 P4 C58 102.1(8) . . ?
C37 P4 C36 103.4(8) . . ?
C58 P4 C36 101.3(8) . . ?
C37 P4 Co3 115.9(5) . . ?
C58 P4 Co3 115.5(7) . . ?
C36 P4 Co3 116.5(6) . . ?
C60 P5 C54 112.0(11) . . ?
C60 P5 C53 96.2(12) . . ?
C54 P5 C53 93.6(11) . . ?
C60 P5 Co2 118.4(7) . . ?
C54 P5 Co2 119.7(7) . . ?
C53 P5 Co2 111.0(9) . . ?
C51Z P6 C52 104.0(8) . . ?
C51Z P6 C50Z 103.3(9) . . ?
C52 P6 C50Z 101.1(9) . . ?
C51Z P6 Co2 115.9(6) . . ?
C52 P6 Co2 116.2(6) . . ?
C50Z P6 Co2 114.5(8) . . ?
C22 Co1 C1 98.9(6) . . ?
C22 Co1 F3 90.2(5) . . ?
C1 Co1 F3 170.8(5) . . ?
C22 Co1 N1 177.6(6) . . ?
C1 Co1 N1 83.4(5) . . ?
F3 Co1 N1 87.4(4) . . ?
C22 Co1 P1 87.3(6) . . ?
C1 Co1 P1 88.5(4) . . ?
F3 Co1 P1 92.9(3) . . ?
N1 Co1 P1 93.5(4) . . ?
C22 Co1 P2 87.0(6) . . ?
C1 Co1 P2 89.3(4) . . ?
F3 Co1 P2 90.2(3) . . ?
N1 Co1 P2 92.3(4) . . ?
P1 Co1 P2 173.5(2) . . ?
C39 Co2 F2 170.9(5) . . ?
C39 Co2 C55 98.6(6) . . ?
F2 Co2 C55 90.4(5) . . ?
C39 Co2 N3 82.3(5) . . ?
F2 Co2 N3 88.7(4) . . ?
C55 Co2 N3 178.4(5) . . ?
C39 Co2 P5 89.5(4) . . ?
F2 Co2 P5 89.9(3) . . ?
C55 Co2 P5 86.0(5) . . ?
N3 Co2 P5 92.7(3) . . ?
C39 Co2 P6 88.4(4) . . ?
F2 Co2 P6 93.2(3) . . ?
C55 Co2 P6 88.2(5) . . ?
N3 Co2 P6 93.2(3) . . ?
P5 Co2 P6 173.4(2) . . ?
C38 Co3 F1 90.5(6) . . ?
C38 Co3 C23 98.9(6) . . ?
F1 Co3 C23 170.4(5) . . ?
C38 Co3 N2 179.2(6) . . ?
F1 Co3 N2 88.7(4) . . ?
C23 Co3 N2 81.9(5) . . ?
C38 Co3 P4 87.4(6) . . ?
F1 Co3 P4 93.0(3) . . ?
C23 Co3 P4 88.9(4) . . ?
N2 Co3 P4 92.7(3) . . ?
C38 Co3 P3 86.7(6) . . ?
F1 Co3 P3 90.2(3) . . ?
C23 Co3 P3 88.9(4) . . ?
N2 Co3 P3 93.2(3) . . ?
P4 Co3 P3 173.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.069

# Attachment '- 12.cif'

data_sun81a
_database_code_depnum_ccdc_archive 'CCDC 761541'
#TrackingRef '- 12.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H36 Co F2 N P3'
_chemical_formula_weight         504.36

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   8.5130(17)
_cell_length_b                   16.009(3)
_cell_length_c                   18.999(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.35(3)
_cell_angle_gamma                90.00
_cell_volume                     2581.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    423(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      423(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6781
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         27.14
_reflns_number_total             4832
_reflns_number_gt                3264
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of 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^)+(0.1000P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4832
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1897
_refine_ls_wR_factor_gt          0.1781
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.001

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
N1 N 1.1280(5) 0.3864(2) 0.21760(18) 0.0516(9) Uani 1 1 d . . .
Co1 Co 0.97720(7) 0.47018(4) 0.23912(3) 0.0491(2) Uani 1 1 d . . .
P1 P 0.75555(17) 0.44487(9) 0.17190(7) 0.0612(3) Uani 1 1 d . . .
P2 P 0.87513(17) 0.52115(8) 0.33269(7) 0.0598(3) Uani 1 1 d . . .
P3 P 1.06960(17) 0.58349(8) 0.19023(8) 0.0629(4) Uani 1 1 d . . .
C1 C 1.1484(6) 0.3396(3) 0.1566(2) 0.0513(10) Uani 1 1 d . . .
C2 C 1.1123(6) 0.2552(3) 0.1499(2) 0.0597(12) Uani 1 1 d . . .
C3 C 1.1416(8) 0.2114(4) 0.0883(3) 0.0696(14) Uani 1 1 d . . .
C4 C 1.2101(7) 0.2514(5) 0.0334(3) 0.0747(16) Uani 1 1 d . . .
C5 C 1.2503(7) 0.3332(4) 0.0409(3) 0.0707(14) Uani 1 1 d . . .
C6 C 1.2227(7) 0.3791(4) 0.1011(2) 0.0611(12) Uani 1 1 d . . .
C7 C 1.0368(6) 0.3534(3) 0.2695(2) 0.0501(10) Uani 1 1 d . . .
C8 C 1.1129(6) 0.3395(3) 0.3415(2) 0.0504(10) Uani 1 1 d . . .
C9 C 1.2481(6) 0.3776(3) 0.3710(2) 0.0580(11) Uani 1 1 d . . .
C10 C 1.3199(8) 0.3596(4) 0.4367(3) 0.0640(13) Uani 1 1 d . . .
C11 C 1.2511(8) 0.2995(4) 0.4778(3) 0.0665(14) Uani 1 1 d . . .
C12 C 1.1152(7) 0.2607(4) 0.4528(3) 0.0666(14) Uani 1 1 d . . .
C13 C 1.0496(6) 0.2816(3) 0.3858(2) 0.0546(10) Uani 1 1 d . . .
C14 C 0.6395(7) 0.5303(4) 0.1308(3) 0.0808(16) Uani 1 1 d . . .
H14A H 0.7010 0.5592 0.0981 0.121 Uiso 1 1 calc R . .
H14B H 0.6105 0.5685 0.1666 0.121 Uiso 1 1 calc R . .
H14C H 0.5461 0.5082 0.1061 0.121 Uiso 1 1 calc R . .
C15 C 0.5938(10) 0.3929(6) 0.2159(5) 0.116(3) Uani 1 1 d . . .
H15A H 0.5128 0.3759 0.1809 0.174 Uiso 1 1 calc R . .
H15B H 0.5506 0.4312 0.2481 0.174 Uiso 1 1 calc R . .
H15C H 0.6345 0.3448 0.2413 0.174 Uiso 1 1 calc R . .
C16 C 0.7762(12) 0.3797(8) 0.0967(5) 0.178(7) Uani 1 1 d . . .
H16A H 0.6738 0.3653 0.0756 0.267 Uiso 1 1 calc R . .
H16B H 0.8320 0.3297 0.1112 0.267 Uiso 1 1 calc R . .
H16C H 0.8340 0.4091 0.0630 0.267 Uiso 1 1 calc R . .
C17 C 0.7217(8) 0.6013(4) 0.3222(3) 0.0772(16) Uani 1 1 d . . .
H17A H 0.6340 0.5801 0.2927 0.116 Uiso 1 1 calc R . .
H17B H 0.7632 0.6500 0.3006 0.116 Uiso 1 1 calc R . .
H17C H 0.6875 0.6158 0.3676 0.116 Uiso 1 1 calc R . .
C18 C 0.7809(9) 0.4502(5) 0.3909(3) 0.089(2) Uani 1 1 d . . .
H18A H 0.7393 0.4813 0.4284 0.134 Uiso 1 1 calc R . .
H18B H 0.8568 0.4104 0.4103 0.134 Uiso 1 1 calc R . .
H18C H 0.6968 0.4212 0.3647 0.134 Uiso 1 1 calc R . .
C19 C 1.0164(8) 0.5709(6) 0.3975(3) 0.096(2) Uani 1 1 d . . .
H19A H 0.9614 0.5928 0.4357 0.144 Uiso 1 1 calc R . .
H19B H 1.0695 0.6155 0.3753 0.144 Uiso 1 1 calc R . .
H19C H 1.0923 0.5303 0.4154 0.144 Uiso 1 1 calc R . .
C20 C 1.2787(7) 0.5908(4) 0.2157(3) 0.0706(14) Uani 1 1 d . . .
H20A H 1.3235 0.6356 0.1903 0.106 Uiso 1 1 calc R . .
H20B H 1.3292 0.5392 0.2048 0.106 Uiso 1 1 calc R . .
H20C H 1.2943 0.6014 0.2655 0.106 Uiso 1 1 calc R . .
C21 C 1.0638(8) 0.5909(5) 0.0938(3) 0.0882(19) Uani 1 1 d . . .
H21A H 1.1418 0.6301 0.0808 0.132 Uiso 1 1 calc R . .
H21B H 0.9613 0.6093 0.0756 0.132 Uiso 1 1 calc R . .
H21C H 1.0853 0.5370 0.0744 0.132 Uiso 1 1 calc R . .
C22 C 1.0080(9) 0.6894(4) 0.2116(5) 0.098(2) Uani 1 1 d . . .
H22A H 1.0251 0.6984 0.2616 0.147 Uiso 1 1 calc R . .
H22B H 0.8982 0.6964 0.1974 0.147 Uiso 1 1 calc R . .
H22C H 1.0685 0.7292 0.1872 0.147 Uiso 1 1 calc R . .
F1 F 0.9146(4) 0.24153(19) 0.36223(14) 0.0680(8) Uani 1 1 d . . .
F2 F 1.3172(4) 0.4396(2) 0.33394(15) 0.0717(8) Uani 1 1 d . . .
H3 H 1.117(6) 0.151(4) 0.086(3) 0.062(14) Uiso 1 1 d . . .
H10 H 1.398(8) 0.385(5) 0.450(3) 0.073(19) Uiso 1 1 d . . .
H12 H 1.059(8) 0.216(5) 0.480(3) 0.090(19) Uiso 1 1 d . . .
H5 H 1.295(9) 0.373(5) 0.006(3) 0.10(2) Uiso 1 1 d . . .
H2 H 1.072(6) 0.220(4) 0.184(3) 0.065(15) Uiso 1 1 d . . .
H6 H 1.238(7) 0.442(4) 0.103(3) 0.070(15) Uiso 1 1 d . . .
H4 H 1.239(9) 0.219(6) -0.009(3) 0.11(2) Uiso 1 1 d . . .
H11 H 1.295(8) 0.284(5) 0.520(3) 0.09(2) Uiso 1 1 d . . .
H7 H 0.958(6) 0.309(4) 0.254(2) 0.063(14) Uiso 1 1 d . . .

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
N1 0.059(2) 0.044(2) 0.0519(17) 0.0009(14) 0.0036(16) -0.0003(16)
Co1 0.0508(4) 0.0398(3) 0.0564(3) 0.0004(2) 0.0018(2) 0.0001(2)
P1 0.0608(9) 0.0491(7) 0.0713(7) -0.0023(5) -0.0104(6) 0.0038(5)
P2 0.0601(8) 0.0553(7) 0.0640(6) -0.0077(5) 0.0038(6) 0.0072(5)
P3 0.0600(9) 0.0443(6) 0.0848(8) 0.0104(5) 0.0080(7) -0.0001(5)
C1 0.053(3) 0.048(2) 0.052(2) 0.0015(17) 0.0002(19) 0.0044(19)
C2 0.067(3) 0.049(3) 0.062(2) -0.003(2) 0.002(2) 0.006(2)
C3 0.074(4) 0.058(3) 0.075(3) -0.013(2) 0.000(3) 0.009(3)
C4 0.072(4) 0.093(5) 0.059(3) -0.015(3) 0.002(3) 0.014(3)
C5 0.068(4) 0.083(4) 0.061(3) -0.003(3) 0.006(2) 0.012(3)
C6 0.061(3) 0.065(3) 0.058(2) 0.008(2) 0.004(2) 0.005(2)
C7 0.049(3) 0.044(2) 0.056(2) 0.0023(16) -0.0017(19) -0.0021(18)
C8 0.055(3) 0.043(2) 0.053(2) -0.0016(16) 0.0043(19) 0.0041(18)
C9 0.061(3) 0.053(3) 0.060(2) 0.0000(19) 0.003(2) 0.002(2)
C10 0.063(4) 0.066(3) 0.061(3) -0.005(2) -0.003(2) 0.007(3)
C11 0.080(4) 0.065(3) 0.054(2) 0.002(2) -0.002(2) 0.015(3)
C12 0.081(4) 0.057(3) 0.061(3) 0.010(2) 0.010(3) 0.010(3)
C13 0.060(3) 0.045(2) 0.059(2) -0.0010(18) 0.003(2) 0.0055(19)
C14 0.067(4) 0.084(4) 0.091(4) 0.025(3) 0.002(3) 0.004(3)
C15 0.096(6) 0.098(6) 0.147(6) 0.052(5) -0.038(5) -0.033(4)
C16 0.110(8) 0.239(14) 0.174(8) -0.154(10) -0.066(6) 0.079(8)
C17 0.080(4) 0.067(4) 0.085(3) -0.013(3) 0.008(3) 0.017(3)
C18 0.103(5) 0.085(4) 0.083(3) 0.005(3) 0.032(4) 0.023(4)
C19 0.071(5) 0.125(6) 0.090(4) -0.045(4) -0.013(3) 0.024(4)
C20 0.060(3) 0.059(3) 0.094(4) 0.002(2) 0.013(3) -0.007(2)
C21 0.079(5) 0.092(5) 0.094(4) 0.040(3) 0.009(3) 0.000(3)
C22 0.094(5) 0.045(3) 0.158(6) 0.016(3) 0.037(4) 0.003(3)
F1 0.073(2) 0.0586(17) 0.0721(16) 0.0090(13) 0.0016(14) -0.0136(14)
F2 0.076(2) 0.072(2) 0.0662(15) 0.0066(14) -0.0006(14) -0.0195(16)

_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
N1 C1 1.402(6) . ?
N1 C7 1.403(6) . ?
N1 Co1 1.922(4) . ?
Co1 C7 2.009(5) . ?
Co1 P2 2.1943(14) . ?
Co1 P3 2.2097(14) . ?
Co1 P1 2.2338(17) . ?
P1 C16 1.789(7) . ?
P1 C14 1.828(6) . ?
P1 C15 1.860(8) . ?
P2 C18 1.814(7) . ?
P2 C17 1.831(6) . ?
P2 C19 1.836(7) . ?
P3 C20 1.813(6) . ?
P3 C22 1.830(7) . ?
P3 C21 1.833(6) . ?
C1 C2 1.390(7) . ?
C1 C6 1.419(7) . ?
C2 C3 1.402(7) . ?
C3 C4 1.389(9) . ?
C4 C5 1.358(10) . ?
C5 C6 1.396(8) . ?
C7 C8 1.486(6) . ?
C8 C9 1.383(7) . ?
C8 C13 1.387(6) . ?
C9 F2 1.375(6) . ?
C9 C10 1.377(7) . ?
C10 C11 1.396(8) . ?
C11 C12 1.367(8) . ?
C12 C13 1.392(7) . ?
C13 F1 1.362(6) . ?

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
C1 N1 C7 119.3(4) . . ?
C1 N1 Co1 132.5(3) . . ?
C7 N1 Co1 72.5(2) . . ?
N1 Co1 C7 41.75(17) . . ?
N1 Co1 P2 138.05(11) . . ?
C7 Co1 P2 102.72(13) . . ?
N1 Co1 P3 102.63(12) . . ?
C7 Co1 P3 142.56(14) . . ?
P2 Co1 P3 102.17(6) . . ?
N1 Co1 P1 107.50(13) . . ?
C7 Co1 P1 100.32(14) . . ?
P2 Co1 P1 99.29(6) . . ?
P3 Co1 P1 102.75(6) . . ?
C16 P1 C14 100.3(4) . . ?
C16 P1 C15 102.6(6) . . ?
C14 P1 C15 97.6(3) . . ?
C16 P1 Co1 115.6(3) . . ?
C14 P1 Co1 120.9(2) . . ?
C15 P1 Co1 116.5(3) . . ?
C18 P2 C17 99.3(3) . . ?
C18 P2 C19 99.2(4) . . ?
C17 P2 C19 101.2(3) . . ?
C18 P2 Co1 118.8(2) . . ?
C17 P2 Co1 119.67(19) . . ?
C19 P2 Co1 115.2(2) . . ?
C20 P3 C22 100.0(3) . . ?
C20 P3 C21 102.4(3) . . ?
C22 P3 C21 100.1(4) . . ?
C20 P3 Co1 108.3(2) . . ?
C22 P3 Co1 123.4(2) . . ?
C21 P3 Co1 119.3(2) . . ?
C2 C1 N1 123.7(4) . . ?
C2 C1 C6 118.3(4) . . ?
N1 C1 C6 117.7(5) . . ?
C1 C2 C3 120.7(5) . . ?
C4 C3 C2 120.6(7) . . ?
C5 C4 C3 118.8(5) . . ?
C4 C5 C6 122.5(6) . . ?
C5 C6 C1 119.1(6) . . ?
N1 C7 C8 118.5(4) . . ?
N1 C7 Co1 65.8(2) . . ?
C8 C7 Co1 119.2(3) . . ?
C9 C8 C13 113.4(4) . . ?
C9 C8 C7 126.7(4) . . ?
C13 C8 C7 119.8(4) . . ?
F2 C9 C10 115.9(5) . . ?
F2 C9 C8 119.1(4) . . ?
C10 C9 C8 125.0(5) . . ?
C9 C10 C11 118.4(6) . . ?
C12 C11 C10 119.9(5) . . ?
C11 C12 C13 118.6(5) . . ?
F1 C13 C8 118.1(4) . . ?
F1 C13 C12 117.2(4) . . ?
C8 C13 C12 124.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.846
_diffrn_reflns_theta_full        27.14
_diffrn_measured_fraction_theta_full 0.846
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.086

# Attachment '- 5.cif'

data_test
_database_code_depnum_ccdc_archive 'CCDC 761542'
#TrackingRef '- 5.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H28 Co F2 N P2 '
_chemical_formula_sum            'C15 H28 Co F2 N P2 '
_chemical_formula_weight         381.25

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cmc2(1)

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

_cell_length_a                   13.136(3)
_cell_length_b                   12.813(3)
_cell_length_c                   11.417(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1921.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      1.318
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10489
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         27.53
_reflns_number_total             2273
_reflns_number_gt                1986
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of 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^)+(0.0358P)^2^+0.0000P] 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_abs_structure_details 'Flack (1983), 1062 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.021(10)
_refine_ls_number_reflns         2273
_refine_ls_number_parameters     120
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.004
_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 0.5000 0.7826(2) 0.7198(2) 0.0416(6) Uani 1 2 d S . .
C2 C 0.5000 0.73533(19) 0.6076(2) 0.0409(5) Uani 1 2 d S . .
C3 C 0.5000 0.7965(2) 0.5065(2) 0.0525(7) Uani 1 2 d S . .
C4 C 0.5000 0.9031(2) 0.5114(3) 0.0623(8) Uani 1 2 d S . .
H4 H 0.5000 0.9427 0.4431 0.075 Uiso 1 2 calc SR . .
C5 C 0.5000 0.9506(2) 0.6201(3) 0.0747(9) Uani 1 2 d S . .
H5 H 0.5000 1.0230 0.6248 0.090 Uiso 1 2 calc SR . .
C6 C 0.5000 0.8924(2) 0.7215(2) 0.0622(8) Uani 1 2 d S . .
H6 H 0.5000 0.9267 0.7932 0.075 Uiso 1 2 calc SR . .
C7 C 0.5000 0.62264(19) 0.60899(19) 0.0423(6) Uani 1 2 d S . .
H7 H 0.5000 0.5827 0.5410 0.051 Uiso 1 2 calc SR . .
C8 C 0.5000 0.46849(19) 0.7255(2) 0.0550(7) Uani 1 2 d S . .
H8A H 0.5649 0.4462 0.7550 0.082 Uiso 0.50 1 calc PR . .
H8B H 0.4876 0.4363 0.6509 0.082 Uiso 0.50 1 calc PR . .
H8C H 0.4475 0.4485 0.7795 0.082 Uiso 0.50 1 calc PR . .
C9 C 0.73739(19) 0.6218(3) 0.7358(3) 0.0978(9) Uani 1 1 d . . .
H9A H 0.7274 0.6587 0.6635 0.147 Uiso 1 1 calc R . .
H9B H 0.7130 0.5516 0.7277 0.147 Uiso 1 1 calc R . .
H9C H 0.8086 0.6207 0.7547 0.147 Uiso 1 1 calc R . .
C10 C 0.7302(2) 0.81384(17) 0.8534(4) 0.1040(9) Uani 1 1 d . . .
H10A H 0.7065 0.8535 0.9194 0.156 Uiso 1 1 calc R . .
H10B H 0.7145 0.8506 0.7824 0.156 Uiso 1 1 calc R . .
H10C H 0.8025 0.8043 0.8593 0.156 Uiso 1 1 calc R . .
C11 C 0.7163(2) 0.6233(3) 0.9826(2) 0.1005(10) Uani 1 1 d . . .
H11A H 0.7891 0.6302 0.9851 0.151 Uiso 1 1 calc R . .
H11B H 0.6985 0.5507 0.9809 0.151 Uiso 1 1 calc R . .
H11C H 0.6872 0.6553 1.0508 0.151 Uiso 1 1 calc R . .
C100 C 0.5000 0.7819(3) 0.9790(3) 0.0686(10) Uani 1 2 d S . .
H10D H 0.4316 0.8041 0.9948 0.103 Uiso 0.50 1 calc PR . .
H10E H 0.5411 0.8416 0.9602 0.103 Uiso 0.50 1 calc PR . .
H10F H 0.5274 0.7478 1.0469 0.103 Uiso 0.50 1 calc PR . .
N2 N 0.5000 0.58217(18) 0.71185(17) 0.0388(5) Uani 1 2 d S . .
P1 P 0.66772(4) 0.68698(3) 0.85201(6) 0.05536(15) Uani 1 1 d . . .
F100 F 0.5000 0.74926(15) 0.40030(14) 0.0767(5) Uani 1 2 d S . .
F200 F 0.5000 0.56611(12) 0.95055(12) 0.0498(4) Uani 1 2 d S . .
Co1 Co 0.5000 0.681919(18) 0.842654(13) 0.03692(9) Uani 1 2 d S . .

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
C1 0.0525(16) 0.0285(16) 0.0438(13) 0.0016(10) 0.000 0.000
C2 0.0460(14) 0.0408(14) 0.0360(10) 0.0062(10) 0.000 0.000
C3 0.0488(16) 0.0633(17) 0.0453(14) 0.0162(13) 0.000 0.000
C4 0.0673(19) 0.0564(17) 0.0633(17) 0.0316(15) 0.000 0.000
C5 0.092(2) 0.0328(15) 0.100(2) 0.0241(15) 0.000 0.000
C6 0.093(2) 0.0320(15) 0.0611(17) 0.0020(10) 0.000 0.000
C7 0.0551(15) 0.0414(13) 0.0306(10) -0.0027(9) 0.000 0.000
C8 0.089(2) 0.0336(15) 0.0421(13) -0.0023(9) 0.000 0.000
C9 0.0643(16) 0.119(3) 0.110(2) -0.0009(18) 0.0178(14) 0.0097(16)
C10 0.0907(17) 0.0872(17) 0.134(2) 0.0115(19) -0.022(2) -0.0437(12)
C11 0.0720(17) 0.135(2) 0.0946(19) 0.0458(19) -0.0314(14) -0.0159(17)
C100 0.105(3) 0.054(2) 0.0476(16) -0.0182(14) 0.000 0.000
N2 0.0534(14) 0.0271(11) 0.0360(11) -0.0005(7) 0.000 0.000
P1 0.0535(3) 0.0559(3) 0.0566(3) 0.0096(3) -0.0071(3) -0.00931(18)
F100 0.1044(14) 0.0865(13) 0.0390(7) 0.0162(8) 0.000 0.000
F200 0.0710(10) 0.0429(9) 0.0355(7) 0.0111(6) 0.000 0.000
Co1 0.05252(18) 0.02830(14) 0.02993(13) -0.00085(16) 0.000 0.000

_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 C6 1.406(4) . ?
C1 C2 1.418(3) . ?
C1 Co1 1.906(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.444(4) . ?
C3 F100 1.355(3) . ?
C3 C4 1.367(4) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N2 1.284(3) . ?
C7 H7 0.9300 . ?
C8 N2 1.465(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 P1 1.815(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 P1 1.821(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 P1 1.815(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C100 Co1 2.016(3) . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C100 H10F 0.9600 . ?
N2 Co1 1.966(2) . ?
P1 Co1 2.2068(7) . ?
F200 Co1 1.9285(15) . ?
Co1 P1 2.2068(7) 3_655 ?

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
C6 C1 C2 116.1(2) . . ?
C6 C1 Co1 131.86(19) . . ?
C2 C1 Co1 112.07(19) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 C7 124.8(2) . . ?
C1 C2 C7 114.7(2) . . ?
F100 C3 C4 118.9(2) . . ?
F100 C3 C2 119.3(2) . . ?
C4 C3 C2 121.8(3) . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 122.0(3) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
N2 C7 C2 114.5(2) . . ?
N2 C7 H7 122.8 . . ?
C2 C7 H7 122.8 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Co1 C100 H10D 109.5 . . ?
Co1 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
Co1 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C7 N2 C8 119.9(2) . . ?
C7 N2 Co1 115.62(18) . . ?
C8 N2 Co1 124.45(16) . . ?
C11 P1 C9 102.48(13) . . ?
C11 P1 C10 103.61(17) . . ?
C9 P1 C10 100.94(18) . . ?
C11 P1 Co1 112.20(9) . . ?
C9 P1 Co1 117.03(10) . . ?
C10 P1 Co1 118.47(10) . . ?
C1 Co1 F200 172.32(10) . . ?
C1 Co1 N2 83.17(11) . . ?
F200 Co1 N2 89.14(7) . . ?
C1 Co1 C100 97.91(11) . . ?
F200 Co1 C100 89.77(12) . . ?
N2 Co1 C100 178.91(13) . . ?
C1 Co1 P1 90.901(17) . . ?
F200 Co1 P1 89.524(14) . . ?
N2 Co1 P1 93.203(17) . . ?
C100 Co1 P1 86.787(17) . . ?
C1 Co1 P1 90.901(17) . 3_655 ?
F200 Co1 P1 89.524(14) . 3_655 ?
N2 Co1 P1 93.203(17) . 3_655 ?
C100 Co1 P1 86.787(17) . 3_655 ?
P1 Co1 P1 173.51(4) . 3_655 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.035

# Attachment '- 19.cif'

data_19
_database_code_depnum_ccdc_archive 'CCDC 761543'
#TrackingRef '- 19.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4.50 H9 Co0.50 F0 O1.50 P'
_chemical_formula_weight         147.55

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   9.9363(7)
_cell_length_b                   10.6261(8)
_cell_length_c                   13.7536(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1452.16(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1962
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      24.45

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8187
_exptl_absorpt_correction_T_max  0.8736
_exptl_absorpt_process_details   ?

_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  'CCD area detector'
_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            8191
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         27.68
_reflns_number_total             1756
_reflns_number_gt                1279
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0426P)^2^+0.2538P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1756
_refine_ls_number_parameters     79
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
C4 C -0.0356(3) 0.2500 0.4841(3) 0.0665(10) Uani 1 2 d S . .
H4A H -0.0409 0.3190 0.5291 0.100 Uiso 0.50 1 calc PR . .
H4B H -0.0481 0.1722 0.5185 0.100 Uiso 0.50 1 calc PR . .
H4C H -0.1045 0.2588 0.4357 0.100 Uiso 0.50 1 calc PR . .
C1 C 0.2416(2) 0.1032(2) 0.58178(18) 0.0514(6) Uani 1 1 d . . .
C3 C 0.1212(3) 0.1151(3) 0.34540(19) 0.0686(8) Uani 1 1 d . . .
H3A H 0.2049 0.1077 0.3110 0.103 Uiso 1 1 calc R . .
H3B H 0.0491 0.1259 0.2997 0.103 Uiso 1 1 calc R . .
H3C H 0.1060 0.0402 0.3829 0.103 Uiso 1 1 calc R . .
O1 O 0.2085(2) 0.0137(2) 0.61663(19) 0.1035(8) Uani 1 1 d . . .
O2 O 0.4797(3) 0.2500 0.3590(2) 0.1132(12) Uani 1 2 d S . .
C2 C 0.4099(4) 0.2500 0.4238(3) 0.0603(9) Uani 1 2 d S . .
C6 C 0.4380(4) 0.2500 0.7492(3) 0.0741(12) Uani 1 2 d S . .
H6A H 0.3792 0.1809 0.7640 0.111 Uiso 0.50 1 calc PR . .
H6B H 0.3949 0.3277 0.7664 0.111 Uiso 0.50 1 calc PR . .
H6C H 0.5200 0.2414 0.7855 0.111 Uiso 0.50 1 calc PR . .
C5 C 0.5849(3) 0.1152(3) 0.6086(3) 0.0958(11) Uani 1 1 d . . .
H5A H 0.6112 0.1062 0.5418 0.144 Uiso 1 1 calc R . .
H5B H 0.5380 0.0408 0.6292 0.144 Uiso 1 1 calc R . .
H5C H 0.6635 0.1268 0.6482 0.144 Uiso 1 1 calc R . .
Co1 Co 0.30097(4) 0.2500 0.52484(3) 0.04188(15) Uani 1 2 d S . .
P2 P 0.12812(8) 0.2500 0.42595(6) 0.0435(2) Uani 1 2 d S . .
P3 P 0.47560(8) 0.2500 0.62109(6) 0.0429(2) Uani 1 2 d S . .

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
C4 0.050(2) 0.083(3) 0.066(3) 0.000 -0.0068(18) 0.000
C1 0.0536(13) 0.0516(14) 0.0491(14) 0.0035(12) -0.0112(11) -0.0063(12)
C3 0.0836(19) 0.0603(17) 0.0620(18) -0.0170(13) -0.0200(15) 0.0017(14)
O1 0.1067(18) 0.0895(17) 0.114(2) 0.0301(16) -0.0173(14) -0.0325(14)
O2 0.109(3) 0.160(3) 0.071(2) 0.000 0.044(2) 0.000
C2 0.059(2) 0.076(3) 0.047(2) 0.000 0.0050(18) 0.000
C6 0.076(3) 0.102(3) 0.045(2) 0.000 -0.0121(19) 0.000
C5 0.082(2) 0.098(2) 0.108(3) -0.030(2) -0.0270(19) 0.0456(19)
Co1 0.0399(2) 0.0502(3) 0.0356(2) 0.000 -0.00254(17) 0.000
P2 0.0485(5) 0.0426(5) 0.0393(4) 0.000 -0.0081(4) 0.000
P3 0.0378(4) 0.0461(5) 0.0449(5) 0.000 -0.0042(4) 0.000

_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
C4 P2 1.813(4) . ?
C1 O1 1.114(3) . ?
C1 Co1 1.843(3) . ?
C3 P2 1.813(3) . ?
O2 C2 1.129(4) . ?
C2 Co1 1.762(4) . ?
C6 P3 1.801(4) . ?
C5 P3 1.806(3) . ?
Co1 C1 1.843(3) 7_565 ?
Co1 P3 2.1825(9) . ?
Co1 P2 2.1908(9) . ?
P2 C3 1.813(3) 7_565 ?
P3 C5 1.806(3) 7_565 ?

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 Co1 178.5(2) . . ?
O2 C2 Co1 180.0(4) . . ?
C2 Co1 C1 122.15(8) . . ?
C2 Co1 C1 122.15(8) . 7_565 ?
C1 Co1 C1 115.69(16) . 7_565 ?
C2 Co1 P3 89.43(12) . . ?
C1 Co1 P3 89.82(7) . . ?
C1 Co1 P3 89.82(7) 7_565 . ?
C2 Co1 P2 89.54(12) . . ?
C1 Co1 P2 90.73(7) . . ?
C1 Co1 P2 90.73(7) 7_565 . ?
P3 Co1 P2 178.97(4) . . ?
C4 P2 C3 103.63(12) . . ?
C4 P2 C3 103.63(12) . 7_565 ?
C3 P2 C3 104.50(19) . 7_565 ?
C4 P2 Co1 115.43(13) . . ?
C3 P2 Co1 114.15(9) . . ?
C3 P2 Co1 114.15(9) 7_565 . ?
C6 P3 C5 102.56(15) . 7_565 ?
C6 P3 C5 102.56(15) . . ?
C5 P3 C5 105.0(2) 7_565 . ?
C6 P3 Co1 115.38(13) . . ?
C5 P3 Co1 114.87(11) 7_565 . ?
C5 P3 Co1 114.87(11) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.68
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.051