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

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Massimiliano Massi'
_publ_contact_author_email       M.MASSI@CURTIN.EDU.AU

_publ_section_title              
;
Di[2,6-bis(5-phenylpyrazol-3-yl)pyridine]Co(II):
an old coordination mode for a novel supramolecular assembly
;
loop_
_publ_author_name
'Massimiliano Massi'
'Benjamin H. Fraser'
'Jonathan G. MacLellan'
'Todd R. Scicluna'
'Brian W Skelton'

# Attachment 'CoL2.cif'

data_mxm5
_database_code_depnum_ccdc_archive 'CCDC 756326'
#TrackingRef 'CoL2.cif'

_audit_creation_date             2009-10-31T15:46:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C64 H70 Co F12 N10 O6 P2'
_chemical_formula_moiety         'C46 H34 Co N10, 6(C3 H6 O), 2(F6 P)'
_chemical_formula_weight         1424.17

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  -p_2yn
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                   17.5637(5)
_cell_length_b                   23.2693(6)
_cell_length_c                   17.8248(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.029(2)
_cell_angle_gamma                90
_cell_volume                     7283.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9546
_cell_measurement_theta_min      3.4949
_cell_measurement_theta_max      29.1946

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       slab
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2948
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_absorpt_correction_T_min  0.9221
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.0362687306
_diffrn_orient_matrix_ub_12      -0.0126585444
_diffrn_orient_matrix_ub_13      0.0065459675
_diffrn_orient_matrix_ub_21      0.008965247
_diffrn_orient_matrix_ub_22      0.021812188
_diffrn_orient_matrix_ub_23      0.026505349
_diffrn_orient_matrix_ub_31      -0.0153798036
_diffrn_orient_matrix_ub_32      -0.0171098447
_diffrn_orient_matrix_ub_33      0.02898758
_diffrn_measurement_device_type  'Oxford Diffraction Gemini, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.1612
_diffrn_reflns_number            68411
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_reflns_number_total             16569
_reflns_number_gt                4948
_reflns_threshold_expression     I>2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^ > 2\s(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^)+(0.1092P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16569
_refine_ls_number_parameters     868
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.2357
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.2158
_refine_ls_wR_factor_gt          0.1772
_refine_ls_goodness_of_fit_ref   0.796
_refine_ls_restrained_S_all      0.851
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.052

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.695847(16) 0.254587(13) 0.519054(14) 0.05652(9) Uani 1 1 d . . .
N11 N 0.69808(10) 0.34373(8) 0.52838(9) 0.0637(6) Uani 1 1 d . . .
C12 C 0.64275(14) 0.37106(10) 0.56423(12) 0.0713(8) Uani 1 1 d . . .
C13 C 0.64464(16) 0.42902(11) 0.57407(15) 0.0919(9) Uani 1 1 d . . .
H13 H 0.6074 0.4473 0.6019 0.11 Uiso 1 1 calc R . .
C14 C 0.70055(18) 0.45937(12) 0.54333(16) 0.1057(11) Uani 1 1 d . . .
H14 H 0.7004 0.4992 0.5478 0.127 Uiso 1 1 calc R . .
C15 C 0.75845(17) 0.43294(11) 0.50518(15) 0.0968(10) Uani 1 1 d . . .
H15 H 0.7981 0.4541 0.4851 0.116 Uiso 1 1 calc R . .
C16 C 0.75528(14) 0.37288(10) 0.49784(12) 0.0700(8) Uani 1 1 d . . .
N121 N 0.59348(10) 0.27602(8) 0.57803(9) 0.0621(6) Uani 1 1 d . . .
N122 N 0.53238(10) 0.25061(8) 0.60582(9) 0.0670(6) Uani 1 1 d . . .
H122 H 0.5247 0.2141 0.6045 0.08 Uiso 1 1 calc R . .
C123 C 0.48374(13) 0.28850(11) 0.63630(12) 0.0742(8) Uani 1 1 d . . .
C124 C 0.51545(14) 0.34100(12) 0.62753(13) 0.0836(9) Uani 1 1 d . . .
H124 H 0.4954 0.376 0.6428 0.1 Uiso 1 1 calc R . .
C125 C 0.58415(13) 0.33231(10) 0.59100(11) 0.0668(8) Uani 1 1 d . . .
C131 C 0.41164(15) 0.26998(13) 0.67010(14) 0.0954(10) Uani 1 1 d . . .
C132 C 0.39496(17) 0.21513(17) 0.68625(18) 0.1274(13) Uani 1 1 d . . .
H132 H 0.4301 0.1867 0.6746 0.153 Uiso 1 1 calc R . .
C133 C 0.32679(18) 0.19890(19) 0.7200(2) 0.1524(15) Uani 1 1 d . . .
H133 H 0.3167 0.1604 0.7296 0.183 Uiso 1 1 calc R . .
C134 C 0.2774(2) 0.23882(19) 0.7378(2) 0.1615(16) Uani 1 1 d . . .
H134 H 0.2326 0.2285 0.7614 0.194 Uiso 1 1 calc R . .
C135 C 0.2906(2) 0.2937(2) 0.7227(3) 0.1933(18) Uani 1 1 d . . .
H135 H 0.2543 0.3212 0.7346 0.232 Uiso 1 1 calc R . .
C136 C 0.35853(19) 0.31090(18) 0.6889(2) 0.1720(16) Uani 1 1 d . . .
H136 H 0.3676 0.3496 0.6792 0.206 Uiso 1 1 calc R . .
N141 N 0.79968(10) 0.27979(8) 0.46510(9) 0.0612(6) Uani 1 1 d . . .
N142 N 0.85885(10) 0.25572(8) 0.43086(9) 0.0654(6) Uani 1 1 d . . .
H142 H 0.8645 0.2193 0.4247 0.078 Uiso 1 1 calc R . .
C143 C 0.90903(13) 0.29609(11) 0.40702(12) 0.0698(8) Uani 1 1 d . . .
C144 C 0.87968(14) 0.34815(11) 0.42649(13) 0.0763(8) Uani 1 1 d . . .
H144 H 0.9006 0.3841 0.4172 0.092 Uiso 1 1 calc R . .
C145 C 0.81191(13) 0.33656(10) 0.46305(11) 0.0624(7) Uani 1 1 d . . .
C151 C 0.97922(14) 0.27944(12) 0.36861(12) 0.0799(9) Uani 1 1 d . . .
C152 C 1.00300(15) 0.22423(14) 0.36142(15) 0.1005(10) Uani 1 1 d . . .
H152 H 0.9749 0.1947 0.3826 0.121 Uiso 1 1 calc R . .
C153 C 1.06911(18) 0.21130(16) 0.32260(17) 0.1239(13) Uani 1 1 d . . .
H153 H 1.0843 0.1732 0.3178 0.149 Uiso 1 1 calc R . .
C154 C 1.11129(18) 0.25339(17) 0.29198(17) 0.1370(14) Uani 1 1 d . . .
H154 H 1.1557 0.2444 0.2668 0.164 Uiso 1 1 calc R . .
C155 C 1.08899(19) 0.30832(18) 0.29795(19) 0.1497(15) Uani 1 1 d . . .
H155 H 1.1184 0.3373 0.2773 0.18 Uiso 1 1 calc R . .
C156 C 1.02212(17) 0.32238(15) 0.33487(16) 0.1224(12) Uani 1 1 d . . .
H156 H 1.0061 0.3604 0.337 0.147 Uiso 1 1 calc R . .
N21 N 0.69311(10) 0.16551(7) 0.50897(9) 0.0608(6) Uani 1 1 d . . .
C22 C 0.66377(12) 0.14151(10) 0.44688(12) 0.0635(7) Uani 1 1 d . . .
C23 C 0.66261(15) 0.08277(11) 0.43755(15) 0.0859(9) Uani 1 1 d . . .
H23 H 0.6414 0.0664 0.3944 0.103 Uiso 1 1 calc R . .
C24 C 0.69332(16) 0.04921(12) 0.49319(17) 0.1021(11) Uani 1 1 d . . .
H24 H 0.693 0.0094 0.4879 0.123 Uiso 1 1 calc R . .
C25 C 0.72436(15) 0.07316(11) 0.55633(15) 0.0912(10) Uani 1 1 d . . .
H25 H 0.7458 0.0501 0.5938 0.109 Uiso 1 1 calc R . .
C26 C 0.72346(13) 0.13277(11) 0.56397(13) 0.0736(8) Uani 1 1 d . . .
N221 N 0.63672(10) 0.23873(7) 0.41332(9) 0.0561(5) Uani 1 1 d . . .
N222 N 0.60517(10) 0.26721(7) 0.35562(9) 0.0594(6) Uani 1 1 d . . .
H222 H 0.6007 0.304 0.3542 0.071 Uiso 1 1 calc R . .
C223 C 0.58118(13) 0.23226(10) 0.30011(11) 0.0634(7) Uani 1 1 d . . .
C224 C 0.59845(13) 0.17760(11) 0.32281(12) 0.0709(8) Uani 1 1 d . . .
H224 H 0.5891 0.1437 0.2966 0.085 Uiso 1 1 calc R . .
C225 C 0.63295(12) 0.18333(10) 0.39334(12) 0.0609(7) Uani 1 1 d . . .
C231 C 0.54456(13) 0.25292(11) 0.22998(12) 0.0733(8) Uani 1 1 d . . .
C232 C 0.52150(15) 0.30845(13) 0.22058(13) 0.0907(10) Uani 1 1 d . . .
H232 H 0.5296 0.3346 0.2593 0.109 Uiso 1 1 calc R . .
C233 C 0.48659(17) 0.32659(14) 0.15530(15) 0.1048(11) Uani 1 1 d . . .
H233 H 0.4739 0.3652 0.1497 0.126 Uiso 1 1 calc R . .
C234 C 0.4708(2) 0.29033(16) 0.10047(17) 0.1269(13) Uani 1 1 d . . .
H234 H 0.446 0.3029 0.0569 0.152 Uiso 1 1 calc R . .
C235 C 0.4906(2) 0.23560(17) 0.10815(18) 0.1604(16) Uani 1 1 d . . .
H235 H 0.4794 0.2101 0.0693 0.192 Uiso 1 1 calc R . .
C236 C 0.5285(2) 0.21473(15) 0.17377(16) 0.1378(13) Uani 1 1 d . . .
H236 H 0.5419 0.1762 0.1783 0.165 Uiso 1 1 calc R . .
N241 N 0.75303(10) 0.22336(9) 0.62005(9) 0.0699(6) Uani 1 1 d . . .
N242 N 0.78441(11) 0.24371(10) 0.68370(10) 0.0835(7) Uani 1 1 d . . .
H242 H 0.7905 0.2796 0.6939 0.1 Uiso 1 1 calc R . .
C243 C 0.80539(14) 0.19974(14) 0.72992(13) 0.0936(10) Uani 1 1 d . . .
C244 C 0.78608(15) 0.14944(13) 0.69416(13) 0.0927(10) Uani 1 1 d . . .
H244 H 0.793 0.1122 0.7118 0.111 Uiso 1 1 calc R . .
C245 C 0.75437(13) 0.16617(11) 0.62661(13) 0.0714(8) Uani 1 1 d . . .
C251 C 0.84237(17) 0.21046(15) 0.80286(14) 0.1319(13) Uani 1 1 d . . .
C252 C 0.8620(2) 0.26288(18) 0.82685(17) 0.1811(18) Uani 1 1 d . . .
H252 H 0.8495 0.2946 0.7973 0.217 Uiso 1 1 calc R . .
C253 C 0.9010(3) 0.2715(2) 0.89535(19) 0.229(2) Uani 1 1 d . . .
H253 H 0.9153 0.3082 0.9109 0.275 Uiso 1 1 calc R . .
C254 C 0.9171(3) 0.22529(18) 0.9376(2) 0.220(2) Uani 1 1 d . . .
H254 H 0.9384 0.2307 0.9853 0.264 Uiso 1 1 calc R . .
C255 C 0.9033(3) 0.1702(2) 0.9131(2) 0.246(2) Uani 1 1 d . . .
H255 H 0.9196 0.1385 0.9408 0.296 Uiso 1 1 calc R . .
C256 C 0.8645(2) 0.1637(2) 0.84567(18) 0.209(2) Uani 1 1 d . . .
H256 H 0.8529 0.1269 0.8286 0.25 Uiso 1 1 calc R . .
P1 P 0.12175(8) 0.49013(5) 0.70744(7) 0.1573(5) Uani 1 1 d . . .
F11 F 0.0978(3) 0.43162(16) 0.6697(2) 0.319(2) Uani 1 1 d . . .
F12 F 0.06788(16) 0.46516(12) 0.76619(16) 0.2246(12) Uani 1 1 d . . .
F13 F 0.1665(2) 0.50799(16) 0.64403(17) 0.3374(16) Uani 1 1 d . . .
F14 F 0.18512(18) 0.45829(16) 0.7426(2) 0.3000(16) Uani 1 1 d . . .
F15 F 0.0568(2) 0.51978(15) 0.6725(2) 0.3361(17) Uani 1 1 d . . .
F16 F 0.1347(3) 0.53957(15) 0.7489(2) 0.365(2) Uani 1 1 d . . .
P2 P 0.58484(8) 0.48193(5) 0.79295(6) 0.1518(5) Uani 1 1 d . . .
F21 F 0.52413(18) 0.45381(13) 0.74555(17) 0.2625(14) Uani 1 1 d . . .
F22 F 0.5639(2) 0.44384(13) 0.85822(15) 0.2593(15) Uani 1 1 d . . .
F23 F 0.5277(2) 0.52627(12) 0.8187(2) 0.3046(19) Uani 1 1 d . . .
F24 F 0.6432(2) 0.51002(19) 0.8391(2) 0.3778(19) Uani 1 1 d . . .
F25 F 0.6116(3) 0.51624(14) 0.72706(17) 0.330(2) Uani 1 1 d . . .
F26 F 0.63394(17) 0.42990(13) 0.76390(16) 0.2222(13) Uani 1 1 d . . .
C101 C 0.5445(4) 0.0385(3) 0.6336(5) 0.572(5) Uani 1 1 d D . .
H10A H 0.5345 0.0405 0.6863 0.857 Uiso 1 1 calc R . .
H10B H 0.5985 0.0378 0.6263 0.857 Uiso 1 1 calc R . .
H10C H 0.5221 0.0043 0.6129 0.857 Uiso 1 1 calc R . .
C102 C 0.5114(3) 0.0893(2) 0.5956(3) 0.238(2) Uani 1 1 d D . .
O102 O 0.52909(19) 0.13356(13) 0.5869(2) 0.3059(17) Uani 1 1 d D . .
C103 C 0.4367(4) 0.0704(4) 0.5585(7) 0.606(8) Uani 1 1 d D . .
H10D H 0.3967 0.096 0.573 0.908 Uiso 1 1 calc R . .
H10E H 0.4247 0.0321 0.5741 0.908 Uiso 1 1 calc R . .
H10F H 0.4416 0.0714 0.5049 0.908 Uiso 1 1 calc R . .
C301 C 0.9128(3) 0.0483(2) 0.4723(2) 0.219(2) Uani 1 1 d . . .
H30A H 0.8778 0.0351 0.5092 0.329 Uiso 1 1 calc R . .
H30B H 0.9551 0.067 0.4969 0.329 Uiso 1 1 calc R . .
H30C H 0.9309 0.0162 0.4439 0.329 Uiso 1 1 calc R . .
C302 C 0.87439(16) 0.08891(13) 0.42186(16) 0.1005(10) Uani 1 1 d . . .
O302 O 0.86461(13) 0.13658(9) 0.43877(14) 0.1455(9) Uani 1 1 d . . .
C303 C 0.8472(3) 0.0627(3) 0.3512(2) 0.243(3) Uani 1 1 d . . .
H30D H 0.8645 0.0236 0.3488 0.364 Uiso 1 1 calc R . .
H30E H 0.8669 0.0839 0.3096 0.364 Uiso 1 1 calc R . .
H30F H 0.7926 0.0635 0.3491 0.364 Uiso 1 1 calc R . .
C201 C 0.6552(4) 0.4236(3) 0.2751(4) 0.308(4) Uani 1 1 d . . .
H20A H 0.6378 0.389 0.2509 0.461 Uiso 1 1 calc R . .
H20B H 0.7091 0.4211 0.2844 0.461 Uiso 1 1 calc R . .
H20C H 0.6443 0.4559 0.2433 0.461 Uiso 1 1 calc R . .
C202 C 0.6133(3) 0.43112(18) 0.3517(2) 0.2135(19) Uani 1 1 d . . .
O202 O 0.60161(16) 0.38730(10) 0.37605(13) 0.1555(10) Uani 1 1 d . . .
C203 C 0.6071(4) 0.48839(18) 0.3695(3) 0.316(3) Uani 1 1 d . . .
H20D H 0.5705 0.4931 0.4084 0.474 Uiso 1 1 calc R . .
H20E H 0.5908 0.5096 0.3258 0.474 Uiso 1 1 calc R . .
H20F H 0.6557 0.5025 0.3867 0.474 Uiso 1 1 calc R . .
C401 C 0.8978(3) 0.4245(4) 0.6463(4) 0.470(7) Uani 1 1 d D . .
H40A H 0.8861 0.4088 0.5976 0.705 Uiso 1 1 calc R . .
H40B H 0.9467 0.4107 0.6632 0.705 Uiso 1 1 calc R . .
H40C H 0.899 0.4657 0.6432 0.705 Uiso 1 1 calc R . .
C402 C 0.8367(3) 0.4059(3) 0.7019(3) 0.343(5) Uani 1 1 d D . .
O402 O 0.7979(2) 0.36434(14) 0.69214(19) 0.2248(16) Uani 1 1 d D . .
C403 C 0.8228(5) 0.4502(3) 0.7521(5) 0.644(6) Uani 1 1 d D . .
H40D H 0.847 0.4418 0.7995 0.966 Uiso 1 1 calc R . .
H40E H 0.7689 0.4541 0.7587 0.966 Uiso 1 1 calc R . .
H40F H 0.8428 0.4855 0.7327 0.966 Uiso 1 1 calc R . .
C501 C 0.9209(4) 0.5832(4) 0.5093(4) 0.524(6) Uani 1 1 d D . .
H50A H 0.9251 0.542 0.5076 0.786 Uiso 1 1 calc R . .
H50B H 0.9548 0.598 0.5475 0.786 Uiso 1 1 calc R . .
H50C H 0.9341 0.599 0.4616 0.786 Uiso 1 1 calc R . .
C502 C 0.8414(4) 0.5994(3) 0.5269(4) 0.371(4) Uani 1 1 d D . .
O502 O 0.8054(4) 0.5766(2) 0.5689(4) 0.554(4) Uani 1 1 d D . .
C503 C 0.8093(5) 0.6495(3) 0.4888(5) 0.532(7) Uani 1 1 d D . .
H50D H 0.8079 0.6813 0.5232 0.797 Uiso 1 1 calc R . .
H50E H 0.7585 0.6409 0.4714 0.797 Uiso 1 1 calc R . .
H50F H 0.8402 0.6594 0.4469 0.797 Uiso 1 1 calc R . .
C601 C 0.2282(4) 0.19128(19) 0.4945(7) 0.797(14) Uani 1 1 d D . .
H60A H 0.186 0.2141 0.5106 .996 Uiso 1 1 calc R . .
H60B H 0.2328 0.1945 0.4411 .996 Uiso 1 1 calc R . .
H60C H 0.2741 0.2047 0.5186 .996 Uiso 1 1 calc R . .
C602 C 0.2151(3) 0.13005(19) 0.5150(4) 0.299(4) Uani 1 1 d D . .
O602 O 0.2643(2) 0.09712(17) 0.5223(4) 0.385(3) Uani 1 1 d D . .
C603 C 0.1359(3) 0.1207(4) 0.5394(6) 0.605(9) Uani 1 1 d D . .
H60D H 0.1365 0.1041 0.5887 0.907 Uiso 1 1 calc R . .
H60E H 0.1104 0.0952 0.5049 0.907 Uiso 1 1 calc R . .
H60F H 0.1095 0.1568 0.5403 0.907 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 0.05554(16) 0.06687(19) 0.04715(15) -0.00125(16) 0.00081(12) -0.00049(17)
N11 0.0686(12) 0.0652(12) 0.0572(11) -0.0020(9) -0.0011(9) 0.0011(10)
C12 0.0861(17) 0.0692(15) 0.0584(13) -0.0129(12) -0.0023(12) 0.0101(14)
C13 0.0947(19) 0.0797(18) 0.1016(18) -0.0208(15) 0.0103(15) 0.0027(16)
C14 0.132(2) 0.0674(17) 0.117(2) -0.0217(16) 0.0010(19) 0.0042(18)
C15 0.111(2) 0.0736(18) 0.106(2) -0.0062(16) 0.0076(17) -0.0194(16)
C16 0.0738(16) 0.0725(16) 0.0633(14) -0.0018(12) -0.0079(12) -0.0009(14)
N121 0.0591(11) 0.0757(12) 0.0519(10) -0.0076(9) 0.0070(9) -0.0004(10)
N122 0.0639(11) 0.0822(13) 0.0550(10) -0.0070(10) 0.0014(9) -0.0023(11)
C123 0.0633(15) 0.1081(19) 0.0510(13) -0.0205(13) -0.0023(11) 0.0130(15)
C124 0.0860(18) 0.0927(19) 0.0724(15) -0.0261(14) 0.0064(13) 0.0206(16)
C125 0.0700(15) 0.0788(16) 0.0517(13) -0.0135(12) -0.0015(11) 0.0078(14)
C131 0.0674(16) 0.141(2) 0.0777(16) -0.0273(16) 0.0093(13) 0.0078(17)
C132 0.079(2) 0.172(3) 0.132(2) -0.005(2) 0.0288(18) 0.001(2)
C133 0.088(2) 0.202(4) 0.168(3) 0.007(3) 0.041(2) -0.015(2)
C134 0.100(2) 0.222(4) 0.165(3) -0.017(3) 0.058(2) -0.006(3)
C135 0.113(2) 0.210(4) 0.260(4) -0.041(3) 0.088(2) 0.019(3)
C136 0.108(2) 0.172(3) 0.239(3) -0.038(3) 0.081(2) 0.016(2)
N141 0.0592(11) 0.0743(12) 0.0503(10) 0.0004(9) 0.0037(9) -0.0053(10)
N142 0.0681(12) 0.0715(12) 0.0568(10) 0.0021(10) 0.0063(9) -0.0027(11)
C143 0.0607(14) 0.0946(18) 0.0543(13) 0.0057(13) 0.0058(11) -0.0187(14)
C144 0.0723(16) 0.0803(17) 0.0762(16) 0.0021(14) 0.0035(13) -0.0200(14)
C145 0.0678(15) 0.0685(15) 0.0509(13) 0.0036(11) 0.0001(11) -0.0120(13)
C151 0.0699(16) 0.113(2) 0.0570(14) 0.0078(14) 0.0066(12) -0.0159(15)
C152 0.0788(18) 0.128(2) 0.0959(19) 0.0124(18) 0.0291(15) 0.0043(18)
C153 0.094(2) 0.164(3) 0.115(2) -0.011(2) 0.0218(18) 0.025(2)
C154 0.089(2) 0.210(4) 0.114(2) -0.025(2) 0.0415(17) -0.025(2)
C155 0.114(2) 0.182(3) 0.156(3) 0.004(3) 0.062(2) -0.056(2)
C156 0.108(2) 0.143(3) 0.118(2) -0.001(2) 0.0437(18) -0.026(2)
N21 0.0585(11) 0.0625(11) 0.0617(11) 0.0098(9) 0.0031(9) 0.0049(10)
C22 0.0594(14) 0.0582(14) 0.0728(15) -0.0070(12) 0.0032(12) 0.0004(12)
C23 0.0882(19) 0.0685(17) 0.1008(19) -0.0035(15) -0.0068(15) 0.0028(15)
C24 0.106(2) 0.0688(18) 0.131(2) 0.0039(17) 0.0083(19) 0.0063(17)
C25 0.0848(19) 0.0831(18) 0.1059(19) 0.0341(16) 0.0059(16) 0.0140(15)
C26 0.0677(16) 0.0732(16) 0.0801(16) 0.0172(13) 0.0081(13) 0.0080(13)
N221 0.0617(11) 0.0577(11) 0.0488(9) -0.0018(8) -0.0035(8) -0.0026(9)
N222 0.0678(12) 0.0568(11) 0.0535(10) -0.0017(9) -0.0028(9) 0.0009(10)
C223 0.0616(14) 0.0754(16) 0.0533(13) -0.0140(11) -0.0011(11) -0.0067(13)
C224 0.0717(16) 0.0806(17) 0.0604(14) -0.0185(12) -0.0031(12) -0.0115(14)
C225 0.0601(14) 0.0616(15) 0.0613(14) -0.0041(11) 0.0054(11) 0.0003(12)
C231 0.0713(15) 0.0919(18) 0.0563(13) -0.0107(13) -0.0103(11) 0.0091(15)
C232 0.099(2) 0.112(2) 0.0604(15) -0.0097(15) -0.0139(14) -0.0090(18)
C233 0.112(2) 0.121(2) 0.0800(18) 0.0130(17) -0.0269(16) 0.000(2)
C234 0.140(3) 0.159(3) 0.0797(19) -0.008(2) -0.0366(19) 0.028(2)
C235 0.217(4) 0.162(3) 0.099(2) -0.049(2) -0.079(2) 0.051(3)
C236 0.195(3) 0.129(3) 0.0869(19) -0.0377(18) -0.069(2) 0.043(2)
N241 0.0634(12) 0.0961(14) 0.0500(10) -0.0021(10) -0.0007(9) 0.0008(11)
N242 0.0635(12) 0.1350(18) 0.0517(11) -0.0114(12) -0.0021(9) 0.0054(13)
C243 0.0570(15) 0.173(3) 0.0509(14) 0.0230(16) -0.0014(12) 0.0199(17)
C244 0.0756(18) 0.135(2) 0.0671(16) 0.0319(16) -0.0016(13) 0.0177(17)
C245 0.0559(15) 0.0896(18) 0.0687(15) 0.0197(14) 0.0035(12) 0.0099(14)
C251 0.0798(19) 0.263(4) 0.0521(15) 0.004(2) -0.0077(14) 0.018(2)
C252 0.170(3) 0.290(4) 0.082(2) -0.040(3) -0.054(2) 0.001(3)
C253 0.199(4) 0.388(5) 0.100(3) -0.030(3) -0.044(3) -0.013(4)
C254 0.156(3) 0.417(5) 0.084(2) -0.002(3) -0.052(2) -0.008(4)
C255 0.207(4) 0.406(5) 0.123(3) 0.039(4) -0.068(3) 0.014(5)
C256 0.209(4) 0.330(5) 0.085(2) 0.047(3) -0.057(2) 0.034(4)
P1 0.1801(11) 0.1438(8) 0.1475(8) 0.0569(7) -0.0079(8) -0.0079(8)
F11 0.406(4) 0.244(3) 0.309(4) -0.031(3) 0.027(3) -0.091(3)
F12 0.237(2) 0.205(2) 0.234(2) 0.0775(19) 0.059(2) 0.013(2)
F13 0.372(3) 0.382(3) 0.263(2) 0.190(2) 0.140(2) 0.028(3)
F14 0.191(2) 0.331(3) 0.375(3) 0.180(3) -0.072(2) 0.015(2)
F15 0.244(3) 0.303(3) 0.457(4) 0.225(3) -0.103(3) -0.007(3)
F16 0.459(5) 0.239(3) 0.397(4) -0.164(3) 0.006(4) -0.109(3)
P2 0.2004(11) 0.1451(8) 0.1102(7) -0.0435(6) 0.0069(7) -0.0420(8)
F21 0.238(3) 0.232(2) 0.313(3) -0.130(2) -0.111(2) 0.048(2)
F22 0.372(4) 0.231(3) 0.179(2) 0.039(2) 0.090(2) 0.019(3)
F23 0.421(5) 0.164(2) 0.331(3) -0.117(2) 0.059(3) 0.044(3)
F24 0.338(3) 0.526(5) 0.266(3) -0.087(3) -0.084(3) -0.262(3)
F25 0.578(6) 0.210(3) 0.207(3) 0.028(2) 0.132(3) -0.063(4)
F26 0.212(2) 0.228(3) 0.229(2) -0.009(2) 0.047(2) 0.008(2)
C101 0.426(8) 0.429(8) 0.874(11) 0.402(8) 0.393(7) 0.149(7)
C102 0.233(4) 0.168(4) 0.317(5) 0.027(4) 0.139(4) 0.050(4)
O102 0.299(3) 0.124(2) 0.505(4) -0.058(3) 0.274(3) -0.032(2)
C103 0.432(11) 0.414(12) 0.96(2) -0.226(12) -0.374(11) -0.003(10)
C301 0.217(4) 0.257(5) 0.184(4) 0.070(3) 0.043(3) 0.125(3)
C302 0.097(2) 0.102(2) 0.104(2) -0.0004(17) 0.0320(16) 0.0041(18)
O302 0.1508(18) 0.0874(15) 0.201(2) 0.0025(15) 0.0724(15) 0.0030(14)
C303 0.161(4) 0.405(7) 0.162(4) -0.115(4) -0.013(3) 0.029(4)
C201 0.262(6) 0.242(6) 0.418(9) 0.043(6) -0.029(6) -0.111(5)
C202 0.293(4) 0.116(3) 0.225(3) -0.030(3) -0.191(3) 0.038(3)
O202 0.215(2) 0.0938(16) 0.1551(19) -0.0140(14) -0.0790(17) 0.0125(17)
C203 0.495(7) 0.084(3) 0.358(5) -0.051(3) -0.290(5) 0.060(4)
C401 0.180(6) 0.79(2) 0.434(11) -0.141(12) -0.114(6) -0.037(9)
C402 0.115(4) 0.654(13) 0.258(6) -0.134(7) -0.093(4) 0.067(6)
O402 0.247(3) 0.193(3) 0.230(3) -0.030(2) -0.122(2) -0.002(3)
C403 0.340(12) 0.696(10) 0.894(14) -0.629(8) -0.041(10) 0.064(9)
C501 0.400(10) 0.787(15) 0.388(9) -0.312(9) 0.095(8) -0.264(10)
C502 0.515(9) 0.299(6) 0.305(6) -0.119(5) 0.182(6) -0.225(6)
O502 0.605(7) 0.345(6) 0.723(11) -0.101(6) 0.354(7) -0.270(5)
C503 0.657(17) 0.509(13) 0.433(11) 0.229(9) 0.149(12) 0.276(11)
C601 0.382(17) 1.01(3) 1.00(3) 0.49(2) -0.046(18) 0.00(2)
C602 0.264(7) 0.192(5) 0.441(10) -0.045(6) -0.036(7) 0.038(5)
O602 0.415(6) 0.241(4) 0.494(8) -0.052(5) -0.148(6) 0.134(4)
C603 0.455(13) 0.591(19) 0.78(2) -0.084(16) 0.290(13) 0.092(14)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 N21 2.0809(18) . ?
Co1 N11 2.0813(18) . ?
Co1 N121 2.1574(17) . ?
Co1 N141 2.1582(17) . ?
Co1 N221 2.1670(16) . ?
Co1 N241 2.1708(18) . ?
N11 C12 1.334(3) . ?
N11 C16 1.336(3) . ?
C12 C13 1.360(3) . ?
C12 C125 1.455(3) . ?
C13 C14 1.335(4) . ?
C13 H13 0.93 . ?
C14 C15 1.378(4) . ?
C14 H14 0.93 . ?
C15 C16 1.405(3) . ?
C15 H15 0.93 . ?
C16 C145 1.453(3) . ?
N121 N122 1.329(2) . ?
N121 C125 1.341(3) . ?
N122 C123 1.349(3) . ?
N122 H122 0.86 . ?
C123 C124 1.353(4) . ?
C123 C131 1.476(4) . ?
C124 C125 1.396(3) . ?
C124 H124 0.93 . ?
C131 C132 1.342(5) . ?
C131 C136 1.378(4) . ?
C132 C133 1.401(4) . ?
C132 H132 0.93 . ?
C133 C134 1.315(5) . ?
C133 H133 0.93 . ?
C134 C135 1.326(6) . ?
C134 H134 0.93 . ?
C135 C136 1.405(5) . ?
C135 H135 0.93 . ?
C136 H136 0.93 . ?
N141 N142 1.337(2) . ?
N141 C145 1.339(3) . ?
N142 C143 1.361(3) . ?
N142 H142 0.86 . ?
C143 C144 1.364(3) . ?
C143 C151 1.473(3) . ?
C144 C145 1.393(3) . ?
C144 H144 0.93 . ?
C151 C152 1.358(4) . ?
C151 C156 1.394(4) . ?
C152 C153 1.395(4) . ?
C152 H152 0.93 . ?
C153 C154 1.349(5) . ?
C153 H153 0.93 . ?
C154 C155 1.342(5) . ?
C154 H154 0.93 . ?
C155 C156 1.396(4) . ?
C155 H155 0.93 . ?
C156 H156 0.93 . ?
N21 C22 1.335(3) . ?
N21 C26 1.344(3) . ?
C22 C23 1.377(3) . ?
C22 C225 1.460(3) . ?
C23 C24 1.366(4) . ?
C23 H23 0.93 . ?
C24 C25 1.361(4) . ?
C24 H24 0.93 . ?
C25 C26 1.394(3) . ?
C25 H25 0.93 . ?
C26 C245 1.457(3) . ?
N221 N222 1.336(2) . ?
N221 C225 1.339(3) . ?
N222 C223 1.343(3) . ?
N222 H222 0.86 . ?
C223 C224 1.367(3) . ?
C223 C231 1.476(3) . ?
C224 C225 1.392(3) . ?
C224 H224 0.93 . ?
C231 C232 1.363(4) . ?
C231 C236 1.365(4) . ?
C232 C233 1.372(4) . ?
C232 H232 0.93 . ?
C233 C234 1.317(4) . ?
C233 H233 0.93 . ?
C234 C235 1.327(5) . ?
C234 H234 0.93 . ?
C235 C236 1.421(4) . ?
C235 H235 0.93 . ?
C236 H236 0.93 . ?
N241 C245 1.336(3) . ?
N241 N242 1.339(2) . ?
N242 C243 1.360(3) . ?
N242 H242 0.86 . ?
C243 C244 1.373(4) . ?
C243 C251 1.464(4) . ?
C244 C245 1.374(3) . ?
C244 H244 0.93 . ?
C251 C252 1.336(5) . ?
C251 C256 1.380(5) . ?
C252 C253 1.404(4) . ?
C252 H252 0.93 . ?
C253 C254 1.341(5) . ?
C253 H253 0.93 . ?
C254 C255 1.375(6) . ?
C254 H254 0.93 . ?
C255 C256 1.379(5) . ?
C255 H255 0.93 . ?
C256 H256 0.93 . ?
P1 F16 1.384(4) . ?
P1 F13 1.450(3) . ?
P1 F15 1.463(3) . ?
P1 F14 1.468(3) . ?
P1 F12 1.538(3) . ?
P1 F11 1.573(4) . ?
P2 F24 1.457(3) . ?
P2 F21 1.499(3) . ?
P2 F25 1.503(3) . ?
P2 F22 1.513(3) . ?
P2 F23 1.517(3) . ?
P2 F26 1.579(3) . ?
C101 C102 1.475(8) . ?
C101 H10A 0.96 . ?
C101 H10B 0.96 . ?
C101 H10C 0.96 . ?
C102 O102 1.088(5) . ?
C102 C103 1.524(8) . ?
C103 H10D 0.96 . ?
C103 H10E 0.96 . ?
C103 H10F 0.96 . ?
C301 C302 1.461(5) . ?
C301 H30A 0.96 . ?
C301 H30B 0.96 . ?
C301 H30C 0.96 . ?
C302 O302 1.163(3) . ?
C302 C303 1.471(5) . ?
C303 H30D 0.96 . ?
C303 H30E 0.96 . ?
C303 H30F 0.96 . ?
C201 C202 1.572(8) . ?
C201 H20A 0.96 . ?
C201 H20B 0.96 . ?
C201 H20C 0.96 . ?
C202 O202 1.129(5) . ?
C202 C203 1.375(5) . ?
C203 H20D 0.96 . ?
C203 H20E 0.96 . ?
C203 H20F 0.96 . ?
C401 C402 1.538(8) . ?
C401 H40A 0.96 . ?
C401 H40B 0.96 . ?
C401 H40C 0.96 . ?
C402 O402 1.193(7) . ?
C402 C403 1.390(9) . ?
C403 H40D 0.96 . ?
C403 H40E 0.96 . ?
C403 H40F 0.96 . ?
C501 C502 1.485(9) . ?
C501 H50A 0.96 . ?
C501 H50B 0.96 . ?
C501 H50C 0.96 . ?
C502 O502 1.121(8) . ?
C502 C503 1.459(9) . ?
C503 H50D 0.96 . ?
C503 H50E 0.96 . ?
C503 H50F 0.96 . ?
C601 C602 1.490(6) . ?
C601 H60A 0.96 . ?
C601 H60B 0.96 . ?
C601 H60C 0.96 . ?
C602 O602 1.161(5) . ?
C602 C603 1.481(6) . ?
C603 H60D 0.96 . ?
C603 H60E 0.96 . ?
C603 H60F 0.96 . ?

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
N21 Co1 N11 179.56(7) . . ?
N21 Co1 N121 104.72(7) . . ?
N11 Co1 N121 75.25(7) . . ?
N21 Co1 N141 104.51(7) . . ?
N11 Co1 N141 75.52(7) . . ?
N121 Co1 N141 150.77(7) . . ?
N21 Co1 N221 75.25(6) . . ?
N11 Co1 N221 104.31(6) . . ?
N121 Co1 N221 94.16(6) . . ?
N141 Co1 N221 93.11(6) . . ?
N21 Co1 N241 75.39(7) . . ?
N11 Co1 N241 105.05(7) . . ?
N121 Co1 N241 92.89(6) . . ?
N141 Co1 N241 94.50(7) . . ?
N221 Co1 N241 150.64(7) . . ?
C12 N11 C16 120.8(2) . . ?
C12 N11 Co1 120.03(15) . . ?
C16 N11 Co1 119.12(15) . . ?
N11 C12 C13 121.2(2) . . ?
N11 C12 C125 112.8(2) . . ?
C13 C12 C125 126.0(2) . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 117.5(3) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
N11 C16 C15 119.7(2) . . ?
N11 C16 C145 113.8(2) . . ?
C15 C16 C145 126.3(2) . . ?
N122 N121 C125 105.57(18) . . ?
N122 N121 Co1 139.87(15) . . ?
C125 N121 Co1 114.54(14) . . ?
N121 N122 C123 112.39(19) . . ?
N121 N122 H122 123.8 . . ?
C123 N122 H122 123.8 . . ?
N122 C123 C124 106.2(2) . . ?
N122 C123 C131 121.8(2) . . ?
C124 C123 C131 132.0(2) . . ?
C123 C124 C125 106.5(2) . . ?
C123 C124 H124 126.7 . . ?
C125 C124 H124 126.7 . . ?
N121 C125 C124 109.3(2) . . ?
N121 C125 C12 117.3(2) . . ?
C124 C125 C12 133.3(2) . . ?
C132 C131 C136 117.0(3) . . ?
C132 C131 C123 123.9(3) . . ?
C136 C131 C123 119.1(3) . . ?
C131 C132 C133 122.7(3) . . ?
C131 C132 H132 118.7 . . ?
C133 C132 H132 118.7 . . ?
C134 C133 C132 119.1(4) . . ?
C134 C133 H133 120.4 . . ?
C132 C133 H133 120.4 . . ?
C133 C134 C135 120.8(4) . . ?
C133 C134 H134 119.6 . . ?
C135 C134 H134 119.6 . . ?
C134 C135 C136 121.0(4) . . ?
C134 C135 H135 119.5 . . ?
C136 C135 H135 119.5 . . ?
C131 C136 C135 119.4(4) . . ?
C131 C136 H136 120.3 . . ?
C135 C136 H136 120.3 . . ?
N142 N141 C145 105.92(17) . . ?
N142 N141 Co1 139.41(15) . . ?
C145 N141 Co1 114.67(14) . . ?
N141 N142 C143 111.49(18) . . ?
N141 N142 H142 124.3 . . ?
C143 N142 H142 124.3 . . ?
N142 C143 C144 106.5(2) . . ?
N142 C143 C151 121.0(2) . . ?
C144 C143 C151 132.5(2) . . ?
C143 C144 C145 106.1(2) . . ?
C143 C144 H144 127 . . ?
C145 C144 H144 127 . . ?
N141 C145 C144 110.0(2) . . ?
N141 C145 C16 116.8(2) . . ?
C144 C145 C16 133.2(2) . . ?
C152 C151 C156 117.9(3) . . ?
C152 C151 C143 123.7(2) . . ?
C156 C151 C143 118.4(3) . . ?
C151 C152 C153 120.7(3) . . ?
C151 C152 H152 119.6 . . ?
C153 C152 H152 119.6 . . ?
C154 C153 C152 120.8(3) . . ?
C154 C153 H153 119.6 . . ?
C152 C153 H153 119.6 . . ?
C155 C154 C153 119.7(3) . . ?
C155 C154 H154 120.1 . . ?
C153 C154 H154 120.1 . . ?
C154 C155 C156 120.7(3) . . ?
C154 C155 H155 119.7 . . ?
C156 C155 H155 119.7 . . ?
C151 C156 C155 120.1(3) . . ?
C151 C156 H156 120 . . ?
C155 C156 H156 120 . . ?
C22 N21 C26 120.6(2) . . ?
C22 N21 Co1 119.75(14) . . ?
C26 N21 Co1 119.56(15) . . ?
N21 C22 C23 121.3(2) . . ?
N21 C22 C225 113.34(19) . . ?
C23 C22 C225 125.3(2) . . ?
C24 C23 C22 118.4(2) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 118.9(2) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N21 C26 C25 119.9(2) . . ?
N21 C26 C245 113.2(2) . . ?
C25 C26 C245 126.9(2) . . ?
N222 N221 C225 104.77(16) . . ?
N222 N221 Co1 140.45(13) . . ?
C225 N221 Co1 114.58(13) . . ?
N221 N222 C223 112.79(17) . . ?
N221 N222 H222 123.6 . . ?
C223 N222 H222 123.6 . . ?
N222 C223 C224 106.28(19) . . ?
N222 C223 C231 123.6(2) . . ?
C224 C223 C231 130.1(2) . . ?
C223 C224 C225 105.6(2) . . ?
C223 C224 H224 127.2 . . ?
C225 C224 H224 127.2 . . ?
N221 C225 C224 110.6(2) . . ?
N221 C225 C22 116.85(19) . . ?
C224 C225 C22 132.6(2) . . ?
C232 C231 C236 118.0(2) . . ?
C232 C231 C223 122.5(2) . . ?
C236 C231 C223 119.4(2) . . ?
C231 C232 C233 121.5(3) . . ?
C231 C232 H232 119.2 . . ?
C233 C232 H232 119.2 . . ?
C234 C233 C232 121.1(3) . . ?
C234 C233 H233 119.4 . . ?
C232 C233 H233 119.4 . . ?
C233 C234 C235 119.1(3) . . ?
C233 C234 H234 120.4 . . ?
C235 C234 H234 120.4 . . ?
C234 C235 C236 122.1(3) . . ?
C234 C235 H235 119 . . ?
C236 C235 H235 119 . . ?
C231 C236 C235 118.0(3) . . ?
C231 C236 H236 121 . . ?
C235 C236 H236 121 . . ?
C245 N241 N242 105.77(19) . . ?
C245 N241 Co1 114.41(14) . . ?
N242 N241 Co1 139.60(16) . . ?
N241 N242 C243 110.5(2) . . ?
N241 N242 H242 124.8 . . ?
C243 N242 H242 124.8 . . ?
N242 C243 C244 107.3(2) . . ?
N242 C243 C251 121.4(3) . . ?
C244 C243 C251 131.3(3) . . ?
C243 C244 C245 105.0(3) . . ?
C243 C244 H244 127.5 . . ?
C245 C244 H244 127.5 . . ?
N241 C245 C244 111.4(2) . . ?
N241 C245 C26 117.3(2) . . ?
C244 C245 C26 131.3(3) . . ?
C252 C251 C256 118.3(3) . . ?
C252 C251 C243 123.2(3) . . ?
C256 C251 C243 118.2(3) . . ?
C251 C252 C253 121.9(4) . . ?
C251 C252 H252 119.1 . . ?
C253 C252 H252 119.1 . . ?
C254 C253 C252 118.0(4) . . ?
C254 C253 H253 121 . . ?
C252 C253 H253 121 . . ?
C253 C254 C255 122.3(4) . . ?
C253 C254 H254 118.8 . . ?
C255 C254 H254 118.8 . . ?
C254 C255 C256 117.4(4) . . ?
C254 C255 H255 121.3 . . ?
C256 C255 H255 121.3 . . ?
C255 C256 C251 121.7(4) . . ?
C255 C256 H256 119.1 . . ?
C251 C256 H256 119.1 . . ?
F16 P1 F13 95.3(3) . . ?
F16 P1 F15 87.4(3) . . ?
F13 P1 F15 87.9(2) . . ?
F16 P1 F14 94.4(3) . . ?
F13 P1 F14 93.4(2) . . ?
F15 P1 F14 177.7(2) . . ?
F16 P1 F12 92.7(2) . . ?
F13 P1 F12 171.3(2) . . ?
F15 P1 F12 89.0(2) . . ?
F14 P1 F12 89.42(18) . . ?
F16 P1 F11 171.2(3) . . ?
F13 P1 F11 93.4(2) . . ?
F15 P1 F11 91.5(2) . . ?
F14 P1 F11 86.6(2) . . ?
F12 P1 F11 78.50(19) . . ?
F24 P2 F21 179.2(2) . . ?
F24 P2 F25 88.6(2) . . ?
F21 P2 F25 91.2(2) . . ?
F24 P2 F22 90.4(2) . . ?
F21 P2 F22 89.86(19) . . ?
F25 P2 F22 174.9(2) . . ?
F24 P2 F23 89.3(2) . . ?
F21 P2 F23 90.0(2) . . ?
F25 P2 F23 95.3(2) . . ?
F22 P2 F23 89.69(19) . . ?
F24 P2 F26 98.4(2) . . ?
F21 P2 F26 82.40(16) . . ?
F25 P2 F26 88.32(19) . . ?
F22 P2 F26 86.84(17) . . ?
F23 P2 F26 171.6(2) . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O102 C102 C101 135.5(6) . . ?
O102 C102 C103 117.1(6) . . ?
C101 C102 C103 107.3(5) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C302 C301 H30A 109.5 . . ?
C302 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
C302 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
O302 C302 C301 121.7(3) . . ?
O302 C302 C303 124.8(4) . . ?
C301 C302 C303 113.5(4) . . ?
C302 C303 H30D 109.5 . . ?
C302 C303 H30E 109.5 . . ?
H30D C303 H30E 109.5 . . ?
C302 C303 H30F 109.5 . . ?
H30D C303 H30F 109.5 . . ?
H30E C303 H30F 109.5 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
O202 C202 C203 140.5(5) . . ?
O202 C202 C201 108.9(4) . . ?
C203 C202 C201 110.4(5) . . ?
C202 C203 H20D 109.5 . . ?
C202 C203 H20E 109.5 . . ?
H20D C203 H20E 109.5 . . ?
C202 C203 H20F 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
C402 C401 H40A 109.5 . . ?
C402 C401 H40B 109.5 . . ?
H40A C401 H40B 109.5 . . ?
C402 C401 H40C 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?
O402 C402 C403 126.1(6) . . ?
O402 C402 C401 122.5(6) . . ?
C403 C402 C401 109.8(7) . . ?
C402 C403 H40D 109.5 . . ?
C402 C403 H40E 109.5 . . ?
H40D C403 H40E 109.5 . . ?
C402 C403 H40F 109.5 . . ?
H40D C403 H40F 109.5 . . ?
H40E C403 H40F 109.5 . . ?
C502 C501 H50A 109.5 . . ?
C502 C501 H50B 109.5 . . ?
H50A C501 H50B 109.5 . . ?
C502 C501 H50C 109.5 . . ?
H50A C501 H50C 109.5 . . ?
H50B C501 H50C 109.5 . . ?
O502 C502 C503 118.0(7) . . ?
O502 C502 C501 124.4(7) . . ?
C503 C502 C501 117.5(7) . . ?
C502 C503 H50D 109.5 . . ?
C502 C503 H50E 109.5 . . ?
H50D C503 H50E 109.5 . . ?
C502 C503 H50F 109.5 . . ?
H50D C503 H50F 109.5 . . ?
H50E C503 H50F 109.5 . . ?
C602 C601 H60A 109.5 . . ?
C602 C601 H60B 109.5 . . ?
H60A C601 H60B 109.5 . . ?
C602 C601 H60C 109.5 . . ?
H60A C601 H60C 109.5 . . ?
H60B C601 H60C 109.5 . . ?
O602 C602 C603 124.8(6) . . ?
O602 C602 C601 122.8(5) . . ?
C603 C602 C601 111.2(5) . . ?
C602 C603 H60D 109.5 . . ?
C602 C603 H60E 109.5 . . ?
H60D C603 H60E 109.5 . . ?
C602 C603 H60F 109.5 . . ?
H60D C603 H60F 109.5 . . ?
H60E C603 H60F 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
N122 H122 O102 0.86 1.9 2.745(4) 166.1 .
N142 H142 O302 0.86 1.94 2.778(3) 163.7 .
N222 H222 O202 0.86 1.98 2.819(3) 165.8 .
N242 H242 O402 0.86 1.98 2.821(4) 166.5 .
#===END
# Attachment 'CoL6.cif'

data_fewer
_database_code_depnum_ccdc_archive 'CCDC 756327'
#TrackingRef 'CoL6.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C46 H34 Co N10, 4(C23 H17 N5), 2(C H2 Cl2 F6 P)'
_chemical_formula_sum            'C140 H106 Cl4 Co F12 N30 P2'
_chemical_formula_weight         2699.22

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'
Co Co 0.3494 0.9721 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'

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

_cell_length_a                   26.0796(3)
_cell_length_b                   26.0796(3)
_cell_length_c                   17.9843(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12231.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    30904
_cell_measurement_theta_min      0.41
_cell_measurement_theta_max      30.02

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5556
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9638
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(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 X8 Apex KAPPA CCD'
_diffrn_measurement_method       '0.5 deg frames in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24769
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5384
_reflns_number_gt                3134
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 v2.0 (Bruker Axs 2005)'
_computing_cell_refinement       'Bruker Apex2 v2.0 (Bruker Axs 2005)'
_computing_data_reduction        'Bruker Apex2 v2.0 (Bruker Axs 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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^)+(0.1540P)^2^+47.5231P] 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         5384
_refine_ls_number_parameters     443
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0869
_refine_ls_wR_factor_ref         0.2916
_refine_ls_wR_factor_gt          0.2372
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.7500 0.1250 0.0330(4) Uani 1 4 d S . .
Cl1 Cl 0.3862(3) 0.6430(3) 0.5926(4) 0.1463(19) Uani 0.50 1 d PD A 2
P1 P 0.42645(17) 0.65989(16) 0.6438(2) 0.0774(13) Uani 0.50 1 d PD B 1
F1 F 0.3759(3) 0.6931(3) 0.6271(5) 0.1096(14) Uani 0.50 1 d PD B 1
N1 N 0.5000 0.7500 0.0102(3) 0.0337(13) Uani 1 2 d S . .
C1 C 0.46466(18) 0.72268(18) -0.0276(3) 0.0353(12) Uani 1 1 d . . .
Cl2 Cl 0.4391(3) 0.6533(2) 0.7309(3) 0.1463(19) Uani 0.50 1 d PD A 2
F2 F 0.4754(3) 0.6274(3) 0.6595(4) 0.1096(14) Uani 0.50 1 d PD B 1
N2 N 0.43672(15) 0.69885(15) 0.0948(2) 0.0340(10) Uani 1 1 d . . .
C2 C 0.4643(2) 0.72163(19) -0.1050(3) 0.0397(13) Uani 1 1 d . . .
H2 H 0.4397 0.7016 -0.1309 0.048 Uiso 1 1 calc R . .
F3 F 0.4096(3) 0.6198(3) 0.5821(4) 0.1096(14) Uani 0.50 1 d PD B 1
N3 N 0.39782(16) 0.67197(15) 0.1262(3) 0.0366(10) Uani 1 1 d . . .
C3 C 0.5000 0.7500 -0.1433(4) 0.0410(18) Uani 1 2 d S . .
H3 H 0.5000 0.7500 -0.1961 0.049 Uiso 1 2 calc SR . .
F4 F 0.4555(3) 0.6921(3) 0.5818(4) 0.1096(14) Uani 0.50 1 d PD B 1
N4 N 0.35011(16) 0.73015(16) 0.2825(3) 0.0412(11) Uani 1 1 d . . .
C4 C 0.42896(18) 0.69578(18) 0.0211(3) 0.0338(12) Uani 1 1 d . . .
F5 F 0.4426(3) 0.7008(3) 0.7037(4) 0.1096(14) Uani 0.50 1 d PD B 1
N5 N 0.41426(16) 0.64701(16) 0.2758(3) 0.0411(11) Uani 1 1 d . . .
C5 C 0.38522(19) 0.66714(19) 0.0057(3) 0.0404(13) Uani 1 1 d . . .
H5 H 0.3714 0.6596 -0.0419 0.048 Uiso 1 1 calc R . .
F6 F 0.3950(3) 0.6293(3) 0.7043(4) 0.1096(14) Uani 0.50 1 d PD B 1
N6 N 0.44935(18) 0.61062(18) 0.2905(3) 0.0458(12) Uani 1 1 d D . .
C6 C 0.36608(19) 0.65198(19) 0.0739(3) 0.0391(13) Uani 1 1 d . . .
H6 H 0.458(2) 0.593(2) 0.250(2) 0.06(2) Uiso 1 1 d D . .
N7 N 0.32011(18) 0.77117(18) 0.1502(3) 0.0470(12) Uani 1 1 d D . .
C7 C 0.3204(2) 0.6214(2) 0.0918(4) 0.0458(15) Uani 1 1 d . . .
H7 H 0.3450(19) 0.749(2) 0.147(4) 0.08(2) Uiso 1 1 d D . .
N8 N 0.30154(18) 0.7944(2) 0.0895(3) 0.0554(13) Uani 1 1 d . . .
C8 C 0.2833(2) 0.6149(3) 0.0362(4) 0.066(2) Uani 1 1 d . . .
H8 H 0.2878 0.6302 -0.0113 0.079 Uiso 1 1 calc R . .
C9 C 0.2393(3) 0.5855(3) 0.0515(5) 0.079(2) Uani 1 1 d . . .
H9 H 0.2139 0.5809 0.0141 0.095 Uiso 1 1 calc R . .
C10 C 0.2329(3) 0.5638(3) 0.1194(5) 0.073(2) Uani 1 1 d . . .
H10 H 0.2032 0.5438 0.1291 0.088 Uiso 1 1 calc R . .
C11 C 0.2685(3) 0.5704(2) 0.1739(4) 0.0625(18) Uani 1 1 d . . .
H11 H 0.2634 0.5551 0.2213 0.075 Uiso 1 1 calc R . .
C12 C 0.3123(2) 0.5994(2) 0.1605(4) 0.0535(16) Uani 1 1 d . . .
H12 H 0.3369 0.6041 0.1990 0.064 Uiso 1 1 calc R . .
C13 C 0.3176(2) 0.7699(2) 0.2861(3) 0.0443(14) Uani 1 1 d . . .
C14 C 0.3009(2) 0.7912(2) 0.3526(4) 0.0555(16) Uani 1 1 d . . .
H14 H 0.2786 0.8199 0.3527 0.067 Uiso 1 1 calc R . .
C15 C 0.3173(3) 0.7701(3) 0.4176(4) 0.0667(19) Uani 1 1 d . . .
H15 H 0.3058 0.7835 0.4638 0.080 Uiso 1 1 calc R . .
C16 C 0.3504(2) 0.7292(2) 0.4160(4) 0.0585(17) Uani 1 1 d . . .
H16 H 0.3625 0.7145 0.4610 0.070 Uiso 1 1 calc R . .
C17 C 0.3663(2) 0.7096(2) 0.3476(3) 0.0422(13) Uani 1 1 d . . .
C18 C 0.3017(2) 0.7904(2) 0.2141(3) 0.0435(14) Uani 1 1 d . . .
C19 C 0.2682(2) 0.8288(2) 0.1929(4) 0.0504(15) Uani 1 1 d . . .
H19 H 0.2482 0.8499 0.2247 0.060 Uiso 1 1 calc R . .
C20 C 0.2695(2) 0.8301(2) 0.1161(4) 0.0534(16) Uani 1 1 d . . .
C21 C 0.2413(2) 0.8653(3) 0.0664(5) 0.067(2) Uani 1 1 d . . .
C22 C 0.2102(3) 0.9021(3) 0.0950(6) 0.093(3) Uani 1 1 d . . .
H22 H 0.2055 0.9042 0.1473 0.111 Uiso 1 1 calc R . .
C23 C 0.1842(4) 0.9381(4) 0.0475(9) 0.120(4) Uani 1 1 d . . .
H23 H 0.1627 0.9638 0.0681 0.144 Uiso 1 1 calc R . .
C24 C 0.1908(4) 0.9348(6) -0.0267(9) 0.155(6) Uani 1 1 d . . .
H24 H 0.1748 0.9588 -0.0590 0.186 Uiso 1 1 calc R . .
C25 C 0.2198(5) 0.8976(8) -0.0542(8) 0.215(10) Uani 1 1 d . . .
H25 H 0.2230 0.8947 -0.1066 0.259 Uiso 1 1 calc R . .
C26 C 0.2458(4) 0.8626(6) -0.0098(6) 0.162(6) Uani 1 1 d . . .
H26 H 0.2665 0.8369 -0.0319 0.195 Uiso 1 1 calc R . .
C27 C 0.4018(2) 0.6669(2) 0.3424(3) 0.0404(13) Uani 1 1 d . . .
C28 C 0.4293(2) 0.6420(2) 0.3990(3) 0.0469(14) Uani 1 1 d . . .
H28 H 0.4274 0.6486 0.4509 0.056 Uiso 1 1 calc R . .
C29 C 0.4595(2) 0.6061(2) 0.3643(3) 0.0478(14) Uani 1 1 d . . .
C30 C 0.4978(3) 0.5697(3) 0.3929(4) 0.0607(17) Uani 1 1 d . . .
C31 C 0.5183(4) 0.5764(4) 0.4620(6) 0.116(4) Uani 1 1 d . . .
H31 H 0.5082 0.6049 0.4913 0.139 Uiso 1 1 calc R . .
C32 C 0.5537(5) 0.5422(5) 0.4894(8) 0.158(6) Uani 1 1 d . . .
H32 H 0.5685 0.5479 0.5370 0.189 Uiso 1 1 calc R . .
C33 C 0.5677(5) 0.5009(6) 0.4499(8) 0.143(5) Uani 1 1 d . . .
H33 H 0.5891 0.4755 0.4717 0.172 Uiso 1 1 calc R . .
C34 C 0.5513(5) 0.4953(5) 0.3794(6) 0.140(5) Uani 1 1 d . . .
H34 H 0.5632 0.4675 0.3498 0.168 Uiso 1 1 calc R . .
C35 C 0.5170(4) 0.5305(3) 0.3509(5) 0.101(3) Uani 1 1 d . . .
H35 H 0.5064 0.5274 0.3006 0.122 Uiso 1 1 calc R . .
C99 C 0.4377(10) 0.6769(11) 0.6383(8) 0.1463(19) Uani 0.50 1 d PD A 2
H99A H 0.4708 0.6701 0.6130 0.176 Uiso 0.50 1 calc PR A 2
H99B H 0.4312 0.7143 0.6378 0.176 Uiso 0.50 1 calc PR A 2
H3A H 0.398(2) 0.665(2) 0.188(4) 0.07(2) 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
Co1 0.0273(5) 0.0273(5) 0.0444(9) 0.000 0.000 0.000
Cl1 0.225(5) 0.114(3) 0.101(3) -0.016(2) -0.038(3) 0.008(3)
P1 0.080(3) 0.081(3) 0.071(3) -0.008(2) -0.001(2) -0.001(2)
F1 0.108(3) 0.118(3) 0.103(3) -0.002(3) 0.001(3) 0.006(3)
N1 0.027(3) 0.029(3) 0.045(4) 0.000 0.000 0.002(3)
C1 0.028(3) 0.029(3) 0.049(3) -0.002(2) -0.001(2) 0.001(2)
Cl2 0.225(5) 0.114(3) 0.101(3) -0.016(2) -0.038(3) 0.008(3)
F2 0.108(3) 0.118(3) 0.103(3) -0.002(3) 0.001(3) 0.006(3)
N2 0.027(2) 0.030(2) 0.045(3) 0.0035(19) 0.0028(19) -0.0001(18)
C2 0.034(3) 0.033(3) 0.052(4) -0.006(2) -0.003(2) -0.001(2)
F3 0.108(3) 0.118(3) 0.103(3) -0.002(3) 0.001(3) 0.006(3)
N3 0.032(2) 0.029(2) 0.048(3) -0.004(2) 0.006(2) -0.0033(18)
C3 0.044(4) 0.039(4) 0.041(4) 0.000 0.000 0.000(4)
F4 0.108(3) 0.118(3) 0.103(3) -0.002(3) 0.001(3) 0.006(3)
N4 0.033(2) 0.036(2) 0.054(3) 0.005(2) 0.006(2) -0.005(2)
C4 0.030(3) 0.025(2) 0.047(3) -0.005(2) 0.004(2) 0.002(2)
F5 0.108(3) 0.118(3) 0.103(3) -0.002(3) 0.001(3) 0.006(3)
N5 0.037(2) 0.035(2) 0.051(3) 0.004(2) 0.002(2) 0.004(2)
C5 0.034(3) 0.034(3) 0.053(4) -0.009(2) 0.002(3) -0.003(2)
F6 0.108(3) 0.118(3) 0.103(3) -0.002(3) 0.001(3) 0.006(3)
N6 0.046(3) 0.038(3) 0.053(3) 0.004(2) 0.002(2) 0.002(2)
C6 0.032(3) 0.030(3) 0.055(4) -0.011(2) 0.005(2) -0.001(2)
N7 0.037(3) 0.048(3) 0.056(3) 0.006(2) 0.004(2) 0.007(2)
C7 0.038(3) 0.034(3) 0.065(4) -0.015(3) 0.012(3) -0.005(2)
N8 0.038(3) 0.068(3) 0.061(3) 0.010(3) -0.001(2) 0.007(3)
C8 0.053(4) 0.080(5) 0.065(4) -0.027(4) 0.014(3) -0.031(4)
C9 0.058(4) 0.098(6) 0.081(6) -0.034(5) 0.013(4) -0.041(4)
C10 0.059(4) 0.068(5) 0.093(6) -0.024(4) 0.026(4) -0.037(4)
C11 0.063(4) 0.040(3) 0.084(5) 0.000(3) 0.020(4) -0.011(3)
C12 0.045(3) 0.040(3) 0.076(5) 0.000(3) 0.012(3) -0.006(3)
C13 0.032(3) 0.038(3) 0.063(4) 0.003(3) 0.012(3) 0.002(2)
C14 0.054(4) 0.049(4) 0.063(4) 0.004(3) 0.020(3) 0.010(3)
C15 0.069(5) 0.071(5) 0.060(4) 0.001(4) 0.025(4) 0.014(4)
C16 0.060(4) 0.059(4) 0.056(4) 0.008(3) 0.014(3) 0.004(3)
C17 0.036(3) 0.042(3) 0.049(3) 0.004(3) 0.010(3) -0.004(2)
C18 0.031(3) 0.040(3) 0.060(4) 0.001(3) 0.011(3) -0.003(2)
C19 0.036(3) 0.040(3) 0.076(5) 0.004(3) 0.010(3) 0.004(3)
C20 0.033(3) 0.058(4) 0.070(5) 0.013(3) 0.005(3) -0.001(3)
C21 0.029(3) 0.080(5) 0.092(6) 0.029(4) 0.002(3) 0.007(3)
C22 0.069(5) 0.077(5) 0.132(8) 0.018(5) -0.025(5) 0.012(4)
C23 0.077(6) 0.085(6) 0.199(13) 0.031(8) -0.055(8) 0.015(5)
C24 0.079(7) 0.205(14) 0.181(14) 0.132(12) -0.004(8) 0.026(8)
C25 0.112(9) 0.41(3) 0.127(11) 0.128(14) 0.022(8) 0.142(14)
C26 0.106(8) 0.295(17) 0.087(7) 0.064(9) 0.013(6) 0.116(10)
C27 0.036(3) 0.039(3) 0.047(3) 0.005(3) 0.004(2) -0.005(2)
C28 0.049(3) 0.044(3) 0.047(3) -0.002(3) -0.001(3) -0.002(3)
C29 0.045(3) 0.045(3) 0.054(4) 0.008(3) -0.004(3) -0.003(3)
C30 0.059(4) 0.060(4) 0.063(4) 0.011(3) -0.012(3) 0.006(3)
C31 0.137(9) 0.100(7) 0.112(8) -0.002(6) -0.066(7) 0.037(6)
C32 0.193(13) 0.141(10) 0.139(11) -0.006(9) -0.100(10) 0.062(10)
C33 0.131(9) 0.174(12) 0.124(10) 0.022(9) -0.016(8) 0.097(9)
C34 0.191(12) 0.146(9) 0.082(7) 0.025(6) 0.004(7) 0.119(9)
C35 0.140(8) 0.106(7) 0.058(5) 0.010(5) -0.006(5) 0.069(6)
C99 0.225(5) 0.114(3) 0.101(3) -0.016(2) -0.038(3) 0.008(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 N1 2.064(6) 14_565 ?
Co1 N1 2.064(6) . ?
Co1 N2 2.190(4) . ?
Co1 N2 2.190(4) 3_665 ?
Co1 N2 2.190(4) 14_565 ?
Co1 N2 2.190(4) 16_655 ?
Cl1 C99 1.806(10) . ?
P1 F2 1.558(7) . ?
P1 F5 1.573(7) . ?
P1 F6 1.579(7) . ?
P1 F3 1.587(7) . ?
P1 F4 1.589(7) . ?
P1 F1 1.606(7) . ?
N1 C1 1.349(6) . ?
N1 C1 1.349(6) 3_665 ?
C1 C2 1.391(8) . ?
C1 C4 1.459(7) . ?
Cl2 C99 1.776(10) . ?
N2 C4 1.343(7) . ?
N2 N3 1.356(6) . ?
C2 C3 1.375(7) . ?
C2 H2 0.9500 . ?
N3 C6 1.356(7) . ?
N3 H3A 1.13(7) . ?
C3 C2 1.375(7) 3_665 ?
C3 H3 0.9500 . ?
N4 C13 1.342(7) . ?
N4 C17 1.354(7) . ?
C4 C5 1.391(7) . ?
N5 N6 1.345(6) . ?
N5 C27 1.346(7) . ?
C5 C6 1.383(8) . ?
C5 H5 0.9500 . ?
N6 C29 1.360(8) . ?
N6 H6 0.883(10) . ?
C6 C7 1.470(7) . ?
N7 N8 1.339(7) . ?
N7 C18 1.343(7) . ?
N7 H7 0.879(10) . ?
C7 C12 1.379(9) . ?
C7 C8 1.400(9) . ?
N8 C20 1.339(8) . ?
C8 C9 1.408(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.357(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.362(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.387(8) . ?
C13 C18 1.459(8) . ?
C14 C15 1.362(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(8) . ?
C16 H16 0.9500 . ?
C17 C27 1.452(8) . ?
C18 C19 1.384(8) . ?
C19 C20 1.384(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.476(9) . ?
C21 C22 1.360(11) . ?
C21 C26 1.376(12) . ?
C22 C23 1.439(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.348(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.33(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(15) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.405(8) . ?
C28 C29 1.371(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.471(8) . ?
C30 C31 1.364(11) . ?
C30 C35 1.366(10) . ?
C31 C32 1.376(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.340(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.345(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(11) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 180.000(2) 14_565 . ?
N1 Co1 N2 104.34(11) 14_565 . ?
N1 Co1 N2 75.66(11) . . ?
N1 Co1 N2 104.34(11) 14_565 3_665 ?
N1 Co1 N2 75.66(11) . 3_665 ?
N2 Co1 N2 151.3(2) . 3_665 ?
N1 Co1 N2 75.66(11) 14_565 14_565 ?
N1 Co1 N2 104.34(11) . 14_565 ?
N2 Co1 N2 93.52(6) . 14_565 ?
N2 Co1 N2 93.52(5) 3_665 14_565 ?
N1 Co1 N2 75.66(11) 14_565 16_655 ?
N1 Co1 N2 104.34(11) . 16_655 ?
N2 Co1 N2 93.52(5) . 16_655 ?
N2 Co1 N2 93.52(6) 3_665 16_655 ?
N2 Co1 N2 151.3(2) 14_565 16_655 ?
F2 P1 F5 91.4(4) . . ?
F2 P1 F6 91.5(4) . . ?
F5 P1 F6 90.6(3) . . ?
F2 P1 F3 89.8(4) . . ?
F5 P1 F3 178.5(5) . . ?
F6 P1 F3 90.2(3) . . ?
F2 P1 F4 91.4(4) . . ?
F5 P1 F4 89.7(3) . . ?
F6 P1 F4 177.1(5) . . ?
F3 P1 F4 89.4(3) . . ?
F2 P1 F1 179.5(5) . . ?
F5 P1 F1 89.0(4) . . ?
F6 P1 F1 88.6(3) . . ?
F3 P1 F1 89.8(4) . . ?
F4 P1 F1 88.5(3) . . ?
C1 N1 C1 119.4(6) . 3_665 ?
C1 N1 Co1 120.3(3) . . ?
C1 N1 Co1 120.3(3) 3_665 . ?
N1 C1 C2 121.3(5) . . ?
N1 C1 C4 112.7(5) . . ?
C2 C1 C4 126.0(5) . . ?
C4 N2 N3 105.5(4) . . ?
C4 N2 Co1 113.2(3) . . ?
N3 N2 Co1 140.9(3) . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C6 N3 N2 111.6(4) . . ?
C6 N3 H3A 128(3) . . ?
N2 N3 H3A 120(3) . . ?
C2 C3 C2 119.8(7) 3_665 . ?
C2 C3 H3 120.1 3_665 . ?
C2 C3 H3 120.1 . . ?
C13 N4 C17 117.5(5) . . ?
N2 C4 C5 110.6(5) . . ?
N2 C4 C1 117.9(4) . . ?
C5 C4 C1 131.4(5) . . ?
N6 N5 C27 105.2(5) . . ?
C6 C5 C4 105.8(5) . . ?
C6 C5 H5 127.1 . . ?
C4 C5 H5 127.1 . . ?
N5 N6 C29 112.6(5) . . ?
N5 N6 H6 112(4) . . ?
C29 N6 H6 135(4) . . ?
N3 C6 C5 106.5(4) . . ?
N3 C6 C7 123.6(5) . . ?
C5 C6 C7 129.9(5) . . ?
N8 N7 C18 113.6(5) . . ?
N8 N7 H7 121(5) . . ?
C18 N7 H7 125(5) . . ?
C12 C7 C8 119.0(5) . . ?
C12 C7 C6 123.0(6) . . ?
C8 C7 C6 118.0(6) . . ?
N7 N8 C20 104.5(5) . . ?
C7 C8 C9 119.3(7) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.2(7) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.8(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.4(7) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N4 C13 C14 123.2(6) . . ?
N4 C13 C18 114.8(5) . . ?
C14 C13 C18 122.0(5) . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 119.5(6) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 119.4(6) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
N4 C17 C16 121.7(5) . . ?
N4 C17 C27 116.5(5) . . ?
C16 C17 C27 121.8(6) . . ?
N7 C18 C19 105.0(5) . . ?
N7 C18 C13 121.5(5) . . ?
C19 C18 C13 133.5(6) . . ?
C20 C19 C18 106.1(5) . . ?
C20 C19 H19 126.9 . . ?
C18 C19 H19 126.9 . . ?
N8 C20 C19 110.8(5) . . ?
N8 C20 C21 121.8(6) . . ?
C19 C20 C21 127.5(6) . . ?
C22 C21 C26 117.6(8) . . ?
C22 C21 C20 120.4(8) . . ?
C26 C21 C20 122.0(8) . . ?
C21 C22 C23 121.1(10) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.1(11) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 119.2(11) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 123.0(13) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C21 C26 C25 119.9(12) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
N5 C27 C28 110.1(5) . . ?
N5 C27 C17 120.5(5) . . ?
C28 C27 C17 129.4(5) . . ?
C29 C28 C27 106.2(5) . . ?
C29 C28 H28 126.9 . . ?
C27 C28 H28 126.9 . . ?
N6 C29 C28 105.9(5) . . ?
N6 C29 C30 121.9(6) . . ?
C28 C29 C30 132.1(6) . . ?
C31 C30 C35 117.1(7) . . ?
C31 C30 C29 120.1(7) . . ?
C35 C30 C29 122.7(7) . . ?
C30 C31 C32 120.4(10) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.9(11) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.0(10) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 118.9(10) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C30 C35 C34 122.0(8) . . ?
C30 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
Cl2 C99 Cl1 105.8(7) . . ?
Cl2 C99 H99A 110.6 . . ?
Cl1 C99 H99A 110.6 . . ?
Cl2 C99 H99B 110.6 . . ?
Cl1 C99 H99B 110.6 . . ?
H99A C99 H99B 108.7 . . ?

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 H3A N5 1.13(7) 1.70(7) 2.801(7) 164(5) .
N6 H6 N8 0.883(10) 1.95(2) 2.804(7) 162(6) 16_655
N7 H7 N3 0.879(10) 2.45(2) 3.315(6) 166(7) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.084