# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cuhfacrades







_audit_creation_date             2014-02-26T16:29:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        ?
_chemical_formula_sum            'C128 H150 Cu3 F36 N8 O20 P4'
_chemical_formula_moiety         
'C52 H58 Cu F12 N4 O8 P2, 2(C31 H30 Cu F12 N2 O6 P), 2(C7 H16)'
_chemical_formula_weight         3119.09

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

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                   12.0520(3)
_cell_length_b                   30.2136(7)
_cell_length_c                   20.5874(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.114(3)
_cell_angle_gamma                90
_cell_volume                     7401.9(3)
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_hall  '-P 2yn'
_symmetry_cell_setting           monoclinic
_cell_measurement_temperature    120(1)
_cell_measurement_reflns_used    20077
_cell_measurement_theta_min      1.8356
_cell_measurement_theta_max      29.4924


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

_exptl_crystal_size_max          0.0802
_exptl_crystal_size_mid          0.0583
_exptl_crystal_size_min          0.0304
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3210
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_special_details           ?

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

_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

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

_diffrn_ambient_temperature      120(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_number            83125
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             13082
_reflns_number_gt                9957
_reflns_threshold_expression     >2sigma(I)

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

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_publication_material  
'WinGX publication routines (Farrugia, 1999) and Publcif'

_computing_molecular_graphics    
;
Ortep-3 for Windows: L. J. Farrugia, J. Appl. Cryst (1997), 30, 565
;


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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0624P)²+17.8403P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13082
_refine_ls_number_parameters     859
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1563
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.078

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 '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'
Cu Cu 0.3201 1.2651 '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
Cu1B Cu 0 0 0.5 0.02413(16) Uani 1 2 d S . .
Cu1A Cu 0.98111(4) 0.204120(14) 0.00107(2) 0.02390(13) Uani 1 1 d . . .
P1A P 0.98229(7) 0.21490(3) 0.17207(5) 0.0207(2) Uani 1 1 d . . .
O4A O 0.9741(2) 0.13985(8) -0.01285(13) 0.0262(6) Uani 1 1 d . . .
O6A O 0.8181(2) 0.20444(8) -0.02481(13) 0.0263(6) Uani 1 1 d . . .
O3A O 1.1448(2) 0.20286(9) 0.01527(14) 0.0327(7) Uani 1 1 d . . .
O4B O -0.1656(2) 0.00591(9) 0.48475(13) 0.0278(6) Uani 1 1 d . . .
O3B O 0.0197(2) 0.06500(8) 0.49476(13) 0.0282(6) Uani 1 1 d . . .
F12A F 0.5723(2) 0.26074(9) -0.08278(17) 0.0656(9) Uani 1 1 d . . .
N2A N 1.0426(2) 0.25772(10) 0.21117(16) 0.0238(7) Uani 1 1 d . . .
H2A H 1.0051 0.2723 0.2377 0.029 Uiso 1 1 calc R . .
O5A O 0.9922(2) 0.26615(8) -0.02429(13) 0.0297(6) Uani 1 1 d . . .
O2B O -0.0182(2) 0.00082(9) 0.38896(13) 0.0308(6) Uani 1 1 d . . .
F5A F 1.3648(2) 0.18608(10) 0.08622(15) 0.0598(8) Uani 1 1 d . . .
F4A F 1.3929(2) 0.14624(9) 0.00414(16) 0.0594(8) Uani 1 1 d . . .
O1A O 1.4320(2) 0.35408(9) 0.20642(16) 0.0401(7) Uani 1 1 d . . .
N1B N -0.3399(2) -0.14056(10) 0.27514(17) 0.0297(8) Uani 1 1 d . . .
N2B N -0.0402(2) -0.06363(10) 0.29781(16) 0.0258(7) Uani 1 1 d . . .
H2C H 0.0112 -0.0821 0.2883 0.031 Uiso 1 1 calc R . .
F2B F 0.0343(3) 0.15592(9) 0.51405(14) 0.0639(9) Uani 1 1 d . . .
F10A F 0.6057(2) 0.19250(9) -0.08011(18) 0.0647(9) Uani 1 1 d . . .
O1B O -0.4355(2) -0.16076(10) 0.26728(17) 0.0443(8) Uani 1 1 d . . .
C16B C -0.0758(3) 0.02259(12) 0.26208(19) 0.0227(8) Uani 1 1 d . . .
F1A F 1.1111(2) 0.04250(8) -0.04250(17) 0.0632(9) Uani 1 1 d . . .
F6A F 1.3551(2) 0.21557(9) -0.00905(17) 0.0571(8) Uani 1 1 d . . .
F2A F 0.9486(3) 0.06371(9) -0.08494(15) 0.0640(9) Uani 1 1 d . . .
F3A F 0.9831(3) 0.04915(9) 0.01748(15) 0.0626(8) Uani 1 1 d . . .
F7A F 0.8600(3) 0.36743(9) -0.06020(17) 0.0719(10) Uani 1 1 d . . .
C8A C 1.1562(3) 0.27340(12) 0.20474(18) 0.0223(8) Uani 1 1 d . . .
H8A H 1.2032 0.2478 0.1948 0.027 Uiso 1 1 calc R . .
C23B C -0.0573(3) 0.09071(13) 0.47088(18) 0.0273(9) Uani 1 1 d . . .
C16A C 0.8520(3) 0.21149(12) 0.2045(2) 0.0279(9) Uani 1 1 d . . .
C23A C 1.0568(3) 0.11535(12) -0.01652(18) 0.0261(8) Uani 1 1 d . . .
C8B C -0.1573(3) -0.07914(12) 0.2903(2) 0.0250(8) Uani 1 1 d . . .
H8B H -0.2087 -0.053 0.2885 0.03 Uiso 1 1 calc R . .
N1A N 1.3372(2) 0.33445(10) 0.20790(16) 0.0260(7) Uani 1 1 d . . .
F1B F -0.0966(3) 0.16538(10) 0.4360(2) 0.0920(13) Uani 1 1 d . . .
F9A F 1.0144(3) 0.35407(10) -0.00298(19) 0.0920(14) Uani 1 1 d . . .
C15A C 1.0659(3) 0.13154(12) 0.1583(2) 0.0291(9) Uani 1 1 d . . .
H15A H 1.0221 0.1327 0.1157 0.035 Uiso 1 1 calc R . .
C24B C -0.1718(3) 0.08194(13) 0.45410(19) 0.0300(9) Uani 1 1 d . . .
H24B H -0.221 0.105 0.4361 0.036 Uiso 1 1 calc R . .
C30A C 0.7601(3) 0.23846(13) -0.04036(18) 0.0271(9) Uani 1 1 d . . .
C9B C -0.1750(3) -0.10871(13) 0.34744(19) 0.0271(8) Uani 1 1 d . . .
H9B1 H -0.1548 -0.092 0.389 0.033 Uiso 1 1 calc R . .
H9B2 H -0.1234 -0.1343 0.3491 0.033 Uiso 1 1 calc R . .
C10A C 1.0682(3) 0.16780(12) 0.20007(18) 0.0224(8) Uani 1 1 d . . .
C7A C 1.1528(3) 0.30807(13) 0.15103(18) 0.0270(8) Uani 1 1 d . . .
H7A1 H 1.1065 0.3333 0.1615 0.032 Uiso 1 1 calc R . .
H7A2 H 1.1159 0.2952 0.1089 0.032 Uiso 1 1 calc R . .
C28A C 0.9098(3) 0.29127(13) -0.04116(19) 0.0302(9) Uani 1 1 d . . .
C25A C 1.2048(3) 0.16970(13) 0.0092(2) 0.0308(9) Uani 1 1 d . . .
C11B C 0.2205(3) 0.00676(15) 0.3645(2) 0.0371(10) Uani 1 1 d . . .
H11B H 0.193 0.0213 0.3996 0.044 Uiso 1 1 calc R . .
C29A C 0.7962(3) 0.28125(13) -0.04974(19) 0.0311(9) Uani 1 1 d . . .
H29A H 0.7425 0.3039 -0.0622 0.037 Uiso 1 1 calc R . .
C10B C 0.1464(3) -0.01457(12) 0.31609(19) 0.0254(8) Uani 1 1 d . . .
C25B C -0.2158(3) 0.04014(13) 0.46311(19) 0.0279(9) Uani 1 1 d . A .
C9A C 1.2083(3) 0.29446(13) 0.26930(19) 0.0274(8) Uani 1 1 d . . .
H9A1 H 1.2086 0.2725 0.305 0.033 Uiso 1 1 calc R . .
H9A2 H 1.1605 0.3196 0.2788 0.033 Uiso 1 1 calc R . .
C4A C 1.2690(3) 0.32517(13) 0.14239(19) 0.0312(9) Uani 1 1 d . . .
C18B C -0.1708(4) 0.09197(14) 0.2357(2) 0.0385(10) Uani 1 1 d . . .
H18B H -0.195 0.1199 0.2493 0.046 Uiso 1 1 calc R . .
C1A C 1.3279(3) 0.31123(14) 0.2702(2) 0.0352(10) Uani 1 1 d . . .
C21A C 0.7535(3) 0.20342(14) 0.1607(3) 0.0401(11) Uani 1 1 d . . .
H21A H 0.7551 0.2005 0.1149 0.048 Uiso 1 1 calc R . .
C14A C 1.1272(4) 0.09374(13) 0.1784(2) 0.0357(10) Uani 1 1 d . . .
H14A H 1.1256 0.0691 0.1496 0.043 Uiso 1 1 calc R . .
C22A C 1.0251(4) 0.06699(13) -0.0318(2) 0.0343(10) Uani 1 1 d . . .
C21B C -0.0969(3) 0.01146(13) 0.19555(19) 0.0289(9) Uani 1 1 d . . .
H21B H -0.0712 -0.0161 0.1813 0.035 Uiso 1 1 calc R . .
C11A C 1.1303(3) 0.16528(13) 0.2626(2) 0.0337(10) Uani 1 1 d . . .
H11A H 1.1313 0.1896 0.292 0.04 Uiso 1 1 calc R . .
F3B F 0.0563(4) 0.13744(11) 0.4188(2) 0.0998(15) Uani 1 1 d . . .
C20A C 0.6522(4) 0.19970(17) 0.1853(3) 0.0597(16) Uani 1 1 d . . .
H20A H 0.5844 0.1944 0.1559 0.072 Uiso 1 1 calc R . .
C1B C -0.2959(3) -0.12591(13) 0.3433(2) 0.0318(9) Uani 1 1 d . . .
C20B C -0.1555(4) 0.04036(13) 0.1500(2) 0.0361(10) Uani 1 1 d . . .
H20B H -0.1697 0.0326 0.1047 0.043 Uiso 1 1 calc R . .
C31A C 0.6328(3) 0.22973(15) -0.0484(2) 0.0377(10) Uani 1 1 d . . .
C24A C 1.1702(3) 0.12650(13) -0.0065(2) 0.0297(9) Uani 1 1 d . . .
H24A H 1.2247 0.1044 -0.0103 0.036 Uiso 1 1 calc R . .
F11A F 0.6009(2) 0.22687(17) 0.00902(16) 0.0968(14) Uani 1 1 d . . .
C13A C 1.1903(3) 0.09196(14) 0.2402(2) 0.0378(10) Uani 1 1 d . . .
H13A H 1.2335 0.0663 0.2538 0.045 Uiso 1 1 calc R . .
C19B C -0.1929(4) 0.08034(14) 0.1707(2) 0.0390(10) Uani 1 1 d . . .
H19B H -0.2343 0.0999 0.1397 0.047 Uiso 1 1 calc R . .
C13B C 0.3752(3) -0.01436(16) 0.3112(3) 0.0460(12) Uani 1 1 d . . .
H13B H 0.4535 -0.0143 0.3096 0.055 Uiso 1 1 calc R . .
C7B C -0.1855(3) -0.10555(14) 0.2276(2) 0.0337(10) Uani 1 1 d . . .
H7B1 H -0.1345 -0.1314 0.23 0.04 Uiso 1 1 calc R . .
H7B2 H -0.1713 -0.0869 0.1902 0.04 Uiso 1 1 calc R . .
C12A C 1.1908(4) 0.12738(15) 0.2823(2) 0.0455(12) Uani 1 1 d . . .
H12A H 1.2331 0.1258 0.3253 0.055 Uiso 1 1 calc R . .
C17B C -0.1134(3) 0.06342(13) 0.2818(2) 0.0301(9) Uani 1 1 d . . .
H17B H -0.0995 0.0716 0.3269 0.036 Uiso 1 1 calc R . .
C22B C -0.0162(4) 0.13756(14) 0.4594(2) 0.0345(10) Uani 1 1 d . . .
C4B C -0.3073(4) -0.12206(16) 0.2140(2) 0.0446(12) Uani 1 1 d . . .
F8A F 0.9867(4) 0.34099(11) -0.1070(2) 0.1150(17) Uani 1 1 d . . .
C18A C 0.7469(4) 0.21152(16) 0.2948(3) 0.0529(13) Uani 1 1 d . . .
H18A H 0.7447 0.2141 0.3405 0.064 Uiso 1 1 calc R . .
C15B C 0.1874(3) -0.03562(13) 0.2649(2) 0.0330(9) Uani 1 1 d . . .
H15B H 0.1372 -0.05 0.2313 0.04 Uiso 1 1 calc R . .
C6A C 1.2566(4) 0.36886(17) 0.1047(2) 0.0504(13) Uani 1 1 d . . .
H6A1 H 1.331 0.3798 0.0992 0.076 Uiso 1 1 calc R . .
H6A2 H 1.2196 0.3906 0.1293 0.076 Uiso 1 1 calc R . .
H6A3 H 1.2111 0.3642 0.0614 0.076 Uiso 1 1 calc R . .
C26B C -0.3418(4) 0.03500(15) 0.4437(3) 0.0516(13) Uani 1 1 d U . .
C27A C 0.9447(4) 0.33877(15) -0.0540(3) 0.0498(13) Uani 1 1 d . . .
C17A C 0.8482(4) 0.21564(15) 0.2713(2) 0.0403(11) Uani 1 1 d . . .
H17A H 0.9153 0.2213 0.3011 0.048 Uiso 1 1 calc R . .
C2B C -0.2967(4) -0.16616(16) 0.3876(2) 0.0445(11) Uani 1 1 d . . .
H2B1 H -0.2469 -0.189 0.3745 0.067 Uiso 1 1 calc R . .
H2B2 H -0.3733 -0.1779 0.3836 0.067 Uiso 1 1 calc R . .
H2B3 H -0.2705 -0.1576 0.4334 0.067 Uiso 1 1 calc R . .
C3A C 1.3577(5) 0.34498(18) 0.3253(2) 0.0593(16) Uani 1 1 d . . .
H3A1 H 1.4346 0.3556 0.3255 0.089 Uiso 1 1 calc R . .
H3A2 H 1.3522 0.331 0.3677 0.089 Uiso 1 1 calc R . .
H3A3 H 1.3054 0.37 0.3181 0.089 Uiso 1 1 calc R . .
C26A C 1.3313(4) 0.17990(16) 0.0220(3) 0.0445(12) Uani 1 1 d . . .
C3B C -0.3733(4) -0.09018(17) 0.3635(3) 0.0590(15) Uani 1 1 d . . .
H3B1 H -0.3724 -0.0643 0.3348 0.088 Uiso 1 1 calc R . .
H3B2 H -0.3471 -0.0815 0.4092 0.088 Uiso 1 1 calc R . .
H3B3 H -0.45 -0.1018 0.3594 0.088 Uiso 1 1 calc R . .
C14B C 0.3028(4) -0.03557(15) 0.2632(3) 0.0444(12) Uani 1 1 d . . .
H14B H 0.3312 -0.0503 0.2285 0.053 Uiso 1 1 calc R . .
C19A C 0.6501(4) 0.20366(17) 0.2516(3) 0.0591(16) Uani 1 1 d . . .
H19A H 0.5807 0.2009 0.2677 0.071 Uiso 1 1 calc R . .
C5A C 1.3317(5) 0.29156(18) 0.1063(3) 0.0655(17) Uani 1 1 d . . .
H5A1 H 1.4059 0.3034 0.1018 0.098 Uiso 1 1 calc R . .
H5A2 H 1.2888 0.2859 0.0626 0.098 Uiso 1 1 calc R . .
H5A3 H 1.3408 0.2639 0.1314 0.098 Uiso 1 1 calc R . .
C12B C 0.3350(4) 0.00680(17) 0.3616(2) 0.0480(13) Uani 1 1 d . . .
H12B H 0.3856 0.0215 0.3947 0.058 Uiso 1 1 calc R . .
C2A C 1.4120(4) 0.27284(17) 0.2795(3) 0.0678(19) Uani 1 1 d . . .
H2A1 H 1.4882 0.2843 0.2798 0.102 Uiso 1 1 calc R . .
H2A2 H 1.3937 0.2517 0.2432 0.102 Uiso 1 1 calc R . .
H2A3 H 1.408 0.2579 0.3213 0.102 Uiso 1 1 calc R . .
C5B C -0.3881(4) -0.0842(2) 0.1891(3) 0.089(3) Uani 1 1 d . . .
H5B1 H -0.3809 -0.0605 0.2219 0.133 Uiso 1 1 calc R . .
H5B2 H -0.4655 -0.0954 0.1819 0.133 Uiso 1 1 calc R . .
H5B3 H -0.3696 -0.0728 0.1476 0.133 Uiso 1 1 calc R . .
C6B C -0.3152(5) -0.1600(2) 0.1644(3) 0.084(2) Uani 1 1 d . . .
H6B1 H -0.3928 -0.1708 0.1553 0.126 Uiso 1 1 calc R . .
H6B2 H -0.2654 -0.1841 0.1825 0.126 Uiso 1 1 calc R . .
H6B3 H -0.2925 -0.1494 0.1234 0.126 Uiso 1 1 calc R . .
P1B P -0.00073(7) -0.01402(3) 0.32281(5) 0.0213(2) Uani 1 1 d . . .
O2A O 0.9601(2) 0.21553(8) 0.09899(13) 0.0303(6) Uani 1 1 d . . .
C6H C 0.4703(8) 0.0870(3) 0.1703(6) 0.1376(15) Uani 1 1 d . . .
H6H1 H 0.3957 0.1014 0.1608 0.165 Uiso 1 1 calc R . .
H6H2 H 0.5219 0.1026 0.1452 0.165 Uiso 1 1 calc R . .
C7H C 0.5136(8) 0.0900(3) 0.2417(6) 0.1376(15) Uani 1 1 d . . .
H7H1 H 0.5199 0.1212 0.2549 0.206 Uiso 1 1 calc R . .
H7H2 H 0.5878 0.076 0.251 0.206 Uiso 1 1 calc R . .
H7H3 H 0.4618 0.0748 0.2665 0.206 Uiso 1 1 calc R . .
C1H C 0.3265(8) -0.0887(3) 0.0221(6) 0.1376(15) Uani 1 1 d . . .
H1H1 H 0.2519 -0.098 0.0005 0.206 Uiso 1 1 calc R . .
H1H2 H 0.3476 -0.1055 0.0629 0.206 Uiso 1 1 calc R . .
H1H3 H 0.3815 -0.0942 -0.0073 0.206 Uiso 1 1 calc R . .
C5H C 0.4608(8) 0.0414(3) 0.1503(6) 0.1376(15) Uani 1 1 d . . .
H5H1 H 0.4224 0.025 0.1819 0.165 Uiso 1 1 calc R . .
H5H2 H 0.5374 0.029 0.1531 0.165 Uiso 1 1 calc R . .
C4H C 0.3986(8) 0.0334(3) 0.0821(6) 0.1376(15) Uani 1 1 d . . .
H4H1 H 0.3198 0.0435 0.0784 0.165 Uiso 1 1 calc R . .
H4H2 H 0.4351 0.0492 0.0491 0.165 Uiso 1 1 calc R . .
C3H C 0.4031(8) -0.0147(3) 0.0721(6) 0.1376(15) Uani 1 1 d D . .
H3H1 H 0.4726 -0.0197 0.0532 0.165 Uiso 1 1 calc R . .
H3H2 H 0.4174 -0.0274 0.1169 0.165 Uiso 1 1 calc R . .
C2H C 0.3245(8) -0.0418(3) 0.0372(6) 0.1376(15) Uani 1 1 d D . .
H2H1 H 0.306 -0.0273 -0.0063 0.165 Uiso 1 1 calc R . .
H2H2 H 0.2571 -0.0382 0.0586 0.165 Uiso 1 1 calc R . .
F4B1 F -0.3465(5) 0.0177(2) 0.3726(5) 0.0656(8) Uani 0.5 1 d PU A 1
F5B1 F -0.3760(8) -0.0053(4) 0.4654(9) 0.0656(8) Uani 0.5 1 d PU A 1
F6B1 F -0.4003(4) 0.0625(2) 0.4761(4) 0.0656(8) Uani 0.5 1 d PU A 1
F4B2 F -0.3776(5) 0.0305(2) 0.3815(5) 0.0656(8) Uani 0.5 1 d PU A 2
F5B2 F -0.3906(8) 0.0033(4) 0.4670(9) 0.0656(8) Uani 0.5 1 d PU A 2
F6B2 F -0.3984(4) 0.0707(2) 0.4256(4) 0.0656(8) Uani 0.5 1 d PU A 2



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

_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
Cu1B O4B 1.979(2) 3_556 ?
Cu1B O4B 1.979(2) . ?
Cu1B O3B 1.983(3) . ?
Cu1B O3B 1.983(3) 3_556 ?
Cu1B O2B 2.262(3) . ?
Cu1B O2B 2.262(3) 3_556 ?
Cu1A O3A 1.949(3) . ?
Cu1A O6A 1.952(2) . ?
Cu1A O5A 1.956(3) . ?
Cu1A O4A 1.963(2) . ?
Cu1A O2A 2.099(3) . ?
P1A O2A 1.486(3) . ?
P1A N2A 1.632(3) . ?
P1A C10A 1.800(4) . ?
P1A C16A 1.804(4) . ?
O4A C23A 1.254(4) . ?
O6A C30A 1.255(4) . ?
O3A C25A 1.253(5) . ?
O4B C25B 1.244(5) . ?
O3B C23B 1.250(5) . ?
F12A C31A 1.322(5) . ?
N2A C8A 1.474(4) . ?
O5A C28A 1.255(5) . ?
O2B P1B 1.480(3) . ?
F5A C26A 1.334(6) . ?
F4A C26A 1.344(5) . ?
O1A N1A 1.291(4) . ?
N1B O1B 1.291(4) . ?
N1B C1B 1.486(5) . ?
N1B C4B 1.487(5) . ?
N2B C8B 1.472(4) . ?
N2B P1B 1.631(3) . ?
F2B C22B 1.314(5) . ?
F10A C31A 1.315(5) . ?
C16B C21B 1.394(5) . ?
C16B C17B 1.396(5) . ?
C16B P1B 1.802(4) . ?
F1A C22A 1.320(5) . ?
F6A C26A 1.307(6) . ?
F2A C22A 1.318(5) . ?
F3A C22A 1.318(5) . ?
F7A C27A 1.329(6) . ?
C8A C9A 1.517(5) . ?
C8A C7A 1.519(5) . ?
C23B C24B 1.394(5) . ?
C23B C22B 1.531(6) . ?
C16A C17A 1.388(6) . ?
C16A C21A 1.394(6) . ?
C23A C24A 1.390(5) . ?
C23A C22A 1.530(5) . ?
C8B C7B 1.510(6) . ?
C8B C9B 1.518(5) . ?
N1A C1A 1.482(5) . ?
N1A C4A 1.491(5) . ?
F1B C22B 1.315(5) . ?
F9A C27A 1.320(6) . ?
C15A C14A 1.387(5) . ?
C15A C10A 1.391(5) . ?
C24B C25B 1.393(6) . ?
C30A C29A 1.387(6) . ?
C30A C31A 1.540(5) . ?
C9B C1B 1.536(5) . ?
C10A C11A 1.385(5) . ?
C7A C4A 1.529(5) . ?
C28A C29A 1.386(6) . ?
C28A C27A 1.530(6) . ?
C25A C24A 1.392(6) . ?
C25A C26A 1.537(6) . ?
C11B C10B 1.387(6) . ?
C11B C12B 1.391(6) . ?
C10B C15B 1.386(6) . ?
C10B P1B 1.801(4) . ?
C25B C26B 1.516(6) . ?
C9A C1A 1.526(5) . ?
C4A C6A 1.526(6) . ?
C4A C5A 1.528(6) . ?
C18B C19B 1.367(6) . ?
C18B C17B 1.383(6) . ?
C1A C3A 1.525(7) . ?
C1A C2A 1.533(6) . ?
C21A C20A 1.397(7) . ?
C14A C13A 1.377(6) . ?
C21B C20B 1.389(5) . ?
C11A C12A 1.383(6) . ?
F3B C22B 1.301(5) . ?
C20A C19A 1.375(8) . ?
C1B C2B 1.522(6) . ?
C1B C3B 1.527(6) . ?
C20B C19B 1.381(6) . ?
C31A F11A 1.303(5) . ?
C13A C12A 1.376(6) . ?
C13B C14B 1.370(7) . ?
C13B C12B 1.371(7) . ?
C7B C4B 1.533(5) . ?
C4B C6B 1.528(8) . ?
C4B C5B 1.536(7) . ?
F8A C27A 1.275(6) . ?
C18A C19A 1.371(8) . ?
C18A C17A 1.387(6) . ?
C15B C14B 1.397(6) . ?
C26B F5B2 1.259(16) . ?
C26B F4B2 1.290(10) . ?
C26B F6B2 1.299(8) . ?
C26B F6B1 1.335(8) . ?
C26B F5B1 1.382(16) . ?
C26B F4B1 1.545(11) . ?
C6H C5H 1.436(12) . ?
C6H C7H 1.482(13) . ?
C1H C2H 1.449(11) . ?
C5H C4H 1.502(13) . ?
C4H C3H 1.468(12) . ?
C3H C2H 1.369(8) . ?
F4B2 F6B2 1.559(10) . ?

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
O4B Cu1B O4B 179.9980(10) 3_556 . ?
O4B Cu1B O3B 88.38(11) 3_556 . ?
O4B Cu1B O3B 91.61(11) . . ?
O4B Cu1B O3B 91.62(11) 3_556 3_556 ?
O4B Cu1B O3B 88.38(11) . 3_556 ?
O3B Cu1B O3B 179.998(19) . 3_556 ?
O4B Cu1B O2B 95.47(10) 3_556 . ?
O4B Cu1B O2B 84.53(10) . . ?
O3B Cu1B O2B 85.84(10) . . ?
O3B Cu1B O2B 94.16(10) 3_556 . ?
O4B Cu1B O2B 84.53(10) 3_556 3_556 ?
O4B Cu1B O2B 95.47(10) . 3_556 ?
O3B Cu1B O2B 94.17(10) . 3_556 ?
O3B Cu1B O2B 85.84(10) 3_556 3_556 ?
O2B Cu1B O2B 180 . 3_556 ?
O3A Cu1A O6A 172.83(12) . . ?
O3A Cu1A O5A 87.04(11) . . ?
O6A Cu1A O5A 91.76(10) . . ?
O3A Cu1A O4A 91.24(10) . . ?
O6A Cu1A O4A 86.97(10) . . ?
O5A Cu1A O4A 155.82(12) . . ?
O3A Cu1A O2A 97.60(11) . . ?
O6A Cu1A O2A 89.56(11) . . ?
O5A Cu1A O2A 97.05(11) . . ?
O4A Cu1A O2A 107.08(11) . . ?
O2A P1A N2A 118.93(16) . . ?
O2A P1A C10A 109.65(17) . . ?
N2A P1A C10A 106.26(16) . . ?
O2A P1A C16A 110.39(18) . . ?
N2A P1A C16A 102.03(17) . . ?
C10A P1A C16A 109.06(17) . . ?
C23A O4A Cu1A 125.2(2) . . ?
C30A O6A Cu1A 124.7(2) . . ?
C25A O3A Cu1A 125.9(2) . . ?
C25B O4B Cu1B 123.5(2) . . ?
C23B O3B Cu1B 123.3(2) . . ?
C8A N2A P1A 123.9(2) . . ?
C28A O5A Cu1A 124.7(3) . . ?
P1B O2B Cu1B 157.13(17) . . ?
O1B N1B C1B 115.9(3) . . ?
O1B N1B C4B 115.0(3) . . ?
C1B N1B C4B 125.8(3) . . ?
C8B N2B P1B 123.5(2) . . ?
C21B C16B C17B 118.8(4) . . ?
C21B C16B P1B 121.8(3) . . ?
C17B C16B P1B 119.4(3) . . ?
N2A C8A C9A 108.5(3) . . ?
N2A C8A C7A 111.7(3) . . ?
C9A C8A C7A 107.9(3) . . ?
O3B C23B C24B 128.6(4) . . ?
O3B C23B C22B 113.4(3) . . ?
C24B C23B C22B 118.0(4) . . ?
C17A C16A C21A 119.9(4) . . ?
C17A C16A P1A 121.9(3) . . ?
C21A C16A P1A 118.2(3) . . ?
O4A C23A C24A 128.3(4) . . ?
O4A C23A C22A 113.6(3) . . ?
C24A C23A C22A 118.0(3) . . ?
N2B C8B C7B 109.8(3) . . ?
N2B C8B C9B 110.9(3) . . ?
C7B C8B C9B 108.1(3) . . ?
O1A N1A C1A 115.2(3) . . ?
O1A N1A C4A 115.4(3) . . ?
C1A N1A C4A 126.0(3) . . ?
C14A C15A C10A 120.4(4) . . ?
C25B C24B C23B 121.4(4) . . ?
O6A C30A C29A 128.6(4) . . ?
O6A C30A C31A 113.1(3) . . ?
C29A C30A C31A 118.3(3) . . ?
C8B C9B C1B 113.8(3) . . ?
C11A C10A C15A 119.1(3) . . ?
C11A C10A P1A 122.7(3) . . ?
C15A C10A P1A 118.1(3) . . ?
C8A C7A C4A 113.5(3) . . ?
O5A C28A C29A 128.7(4) . . ?
O5A C28A C27A 112.8(4) . . ?
C29A C28A C27A 118.4(4) . . ?
O3A C25A C24A 128.1(4) . . ?
O3A C25A C26A 113.2(3) . . ?
C24A C25A C26A 118.7(3) . . ?
C10B C11B C12B 120.0(4) . . ?
C28A C29A C30A 120.7(3) . . ?
C15B C10B C11B 119.6(4) . . ?
C15B C10B P1B 122.4(3) . . ?
C11B C10B P1B 118.0(3) . . ?
O4B C25B C24B 128.9(4) . . ?
O4B C25B C26B 114.8(4) . . ?
C24B C25B C26B 116.3(4) . . ?
C8A C9A C1A 114.2(3) . . ?
N1A C4A C6A 107.0(3) . . ?
N1A C4A C5A 108.7(4) . . ?
C6A C4A C5A 110.1(4) . . ?
N1A C4A C7A 110.0(3) . . ?
C6A C4A C7A 109.5(4) . . ?
C5A C4A C7A 111.4(3) . . ?
C19B C18B C17B 120.6(4) . . ?
N1A C1A C3A 106.6(3) . . ?
N1A C1A C9A 110.3(3) . . ?
C3A C1A C9A 110.0(4) . . ?
N1A C1A C2A 109.0(4) . . ?
C3A C1A C2A 109.9(4) . . ?
C9A C1A C2A 110.8(3) . . ?
C16A C21A C20A 118.9(5) . . ?
C13A C14A C15A 119.9(4) . . ?
F2A C22A F3A 107.8(4) . . ?
F2A C22A F1A 106.4(4) . . ?
F3A C22A F1A 107.8(4) . . ?
F2A C22A C23A 111.2(3) . . ?
F3A C22A C23A 110.3(3) . . ?
F1A C22A C23A 113.1(3) . . ?
C20B C21B C16B 120.4(4) . . ?
C12A C11A C10A 120.0(4) . . ?
C19A C20A C21A 120.5(5) . . ?
N1B C1B C2B 107.0(3) . . ?
N1B C1B C3B 109.0(4) . . ?
C2B C1B C3B 109.8(4) . . ?
N1B C1B C9B 110.3(3) . . ?
C2B C1B C9B 109.5(3) . . ?
C3B C1B C9B 111.1(3) . . ?
C19B C20B C21B 119.8(4) . . ?
F11A C31A F10A 107.9(4) . . ?
F11A C31A F12A 108.4(4) . . ?
F10A C31A F12A 105.6(3) . . ?
F11A C31A C30A 110.2(3) . . ?
F10A C31A C30A 111.4(3) . . ?
F12A C31A C30A 113.1(4) . . ?
C23A C24A C25A 120.9(3) . . ?
C12A C13A C14A 119.9(4) . . ?
C18B C19B C20B 120.3(4) . . ?
C14B C13B C12B 120.2(4) . . ?
C8B C7B C4B 114.1(4) . . ?
C13A C12A C11A 120.7(4) . . ?
C18B C17B C16B 120.1(4) . . ?
F3B C22B F2B 106.6(4) . . ?
F3B C22B F1B 107.3(4) . . ?
F2B C22B F1B 105.0(4) . . ?
F3B C22B C23B 111.3(3) . . ?
F2B C22B C23B 112.0(3) . . ?
F1B C22B C23B 114.2(4) . . ?
N1B C4B C6B 106.7(4) . . ?
N1B C4B C7B 109.9(3) . . ?
C6B C4B C7B 108.9(4) . . ?
N1B C4B C5B 108.9(4) . . ?
C6B C4B C5B 111.4(5) . . ?
C7B C4B C5B 110.9(4) . . ?
C19A C18A C17A 119.7(5) . . ?
C10B C15B C14B 119.7(4) . . ?
F5B2 C26B F4B2 101.3(9) . . ?
F5B2 C26B F6B2 119.1(6) . . ?
F4B2 C26B F6B2 74.0(5) . . ?
F5B2 C26B F6B1 88.1(7) . . ?
F4B2 C26B F6B1 116.2(5) . . ?
F6B2 C26B F6B1 48.1(4) . . ?
F4B2 C26B F5B1 99.1(9) . . ?
F6B2 C26B F5B1 130.9(6) . . ?
F6B1 C26B F5B1 100.2(7) . . ?
F5B2 C26B C25B 119.1(6) . . ?
F4B2 C26B C25B 115.8(5) . . ?
F6B2 C26B C25B 116.7(5) . . ?
F6B1 C26B C25B 113.0(4) . . ?
F5B1 C26B C25B 110.0(5) . . ?
F5B2 C26B F4B1 98.9(9) . . ?
F6B2 C26B F4B1 94.0(6) . . ?
F6B1 C26B F4B1 137.8(5) . . ?
F5B1 C26B F4B1 92.3(8) . . ?
C25B C26B F4B1 99.8(4) . . ?
F8A C27A F9A 111.9(5) . . ?
F8A C27A F7A 106.6(4) . . ?
F9A C27A F7A 103.3(4) . . ?
F8A C27A C28A 110.7(4) . . ?
F9A C27A C28A 110.4(4) . . ?
F7A C27A C28A 113.5(4) . . ?
C18A C17A C16A 120.4(5) . . ?
F6A C26A F5A 108.3(4) . . ?
F6A C26A F4A 108.5(4) . . ?
F5A C26A F4A 106.4(4) . . ?
F6A C26A C25A 111.7(4) . . ?
F5A C26A C25A 109.5(4) . . ?
F4A C26A C25A 112.2(4) . . ?
C13B C14B C15B 120.3(4) . . ?
C18A C19A C20A 120.7(5) . . ?
C13B C12B C11B 120.3(4) . . ?
O2B P1B N2B 119.46(16) . . ?
O2B P1B C10B 111.03(17) . . ?
N2B P1B C10B 102.07(16) . . ?
O2B P1B C16B 108.86(16) . . ?
N2B P1B C16B 104.82(16) . . ?
C10B P1B C16B 110.16(17) . . ?
P1A O2A Cu1A 160.13(18) . . ?
C5H C6H C7H 110.1(9) . . ?
C6H C5H C4H 115.4(9) . . ?
C3H C4H C5H 105.5(9) . . ?
C2H C3H C4H 129.0(9) . . ?
C3H C2H C1H 131.7(9) . . ?
C26B F4B2 F6B2 53.2(4) . . ?
C26B F6B2 F4B2 52.7(4) . . ?

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
N2A H2A O1B 0.88 2.19 2.848(4) 131.7 2
N2B H2C O1A 0.88 2.04 2.816(4) 146 2_645


# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

_database_code_depnum_ccdc_archive 'CCDC 997015'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_exp_5447







_audit_creation_date             2014-02-26T17:14:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        ?
_chemical_formula_sum            'C86 H94 Co3 F36 N4 O16 P2'
_chemical_formula_moiety         'C72 H62 Co3 F36 N4 O16 P2, 2(C7 H16)'
_chemical_formula_weight         2362.39

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

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

_cell_length_a                   13.0336(9)
_cell_length_b                   13.2483(9)
_cell_length_c                   16.6020(11)
_cell_angle_alpha                79.807(5)
_cell_angle_beta                 86.092(5)
_cell_angle_gamma                73.575(6)
_cell_volume                     2705.8(3)
_symmetry_space_group_name_H-M   'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_hall  '-P 1'
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2579
_cell_measurement_theta_min      1.9543
_cell_measurement_theta_max      29.5033

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

_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1201
_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.1060
_exptl_crystal_size_mid          0.0803
_exptl_crystal_size_min          0.0514
_exptl_special_details           ?

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

_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_min  0.9680
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.1202
_diffrn_reflns_number            16437
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_reflns_number_total             9561
_reflns_number_gt                4570
_reflns_threshold_expression     >2sigma(I)

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

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_publication_material  
'WinGX publication routines (Farrugia, 1999) and Publcif'

_computing_molecular_graphics    
;
Ortep-3 for Windows: L. J. Farrugia, J. Appl. Cryst (1997), 30, 565
;

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0977P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8949
_refine_ls_number_parameters     629
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.2207
_refine_ls_wR_factor_gt          0.1703
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 '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'

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 0 0.5 0.0567(4) Uani 1 2 d S . .
Co2 Co 0.47129(6) 0.12132(6) 0.02184(5) 0.0494(3) Uani 1 1 d . . .
P1 P 0.57031(12) -0.07738(12) 0.16880(9) 0.0483(4) Uani 1 1 d . . .
O7 O 0.3180(3) 0.1276(3) 0.0599(2) 0.0569(10) Uani 1 1 d . . .
O6 O 0.4983(3) 0.1737(3) 0.1264(2) 0.0595(11) Uani 1 1 d . . .
O2 O 0.5328(3) -0.0466(3) 0.0806(2) 0.0457(9) Uani 1 1 d . . .
O5 O 0.6183(3) 0.1366(3) -0.0198(2) 0.0577(11) Uani 1 1 d . . .
O8 O 0.4163(4) 0.2818(3) -0.0269(3) 0.0680(12) Uani 1 1 d . . .
O3 O -0.0465(3) -0.1085(4) 0.4495(3) 0.0631(11) Uani 1 1 d . . .
O4 O -0.0486(4) 0.1139(4) 0.4004(3) 0.0682(12) Uani 1 1 d . . .
O1 O 0.1638(3) -0.0691(4) 0.4582(3) 0.0734(13) Uani 1 1 d . . .
N2 N 0.4872(4) -0.0165(4) 0.2341(3) 0.0566(13) Uani 1 1 d . . .
H2 H 0.4834 0.0497 0.2319 0.068 Uiso 1 1 calc R . .
C8 C 0.4181(5) -0.0592(5) 0.2958(3) 0.0496(14) Uani 1 1 d . . .
H8 H 0.4527 -0.1347 0.3154 0.059 Uiso 1 1 calc R . .
C10 C 0.5914(5) -0.2157(5) 0.2073(3) 0.0543(15) Uani 1 1 d . . .
C11 C 0.5146(5) -0.2656(5) 0.1963(4) 0.0631(17) Uani 1 1 d . . .
H11 H 0.4554 -0.2286 0.1644 0.076 Uiso 1 1 calc R . .
C16 C 0.6932(5) -0.0439(5) 0.1747(3) 0.0549(15) Uani 1 1 d . . .
C4 C 0.3325(5) -0.0369(6) 0.4376(4) 0.0673(19) Uani 1 1 d . . .
C9 C 0.3100(5) -0.0480(6) 0.2640(3) 0.0605(17) Uani 1 1 d . . .
H9A H 0.3193 -0.0839 0.2168 0.073 Uiso 1 1 calc R . .
H9B H 0.2762 0.0271 0.2455 0.073 Uiso 1 1 calc R . .
C28 C 0.6678(5) 0.1938(5) 0.0061(4) 0.0640(17) Uani 1 1 d . . .
N1 N 0.2362(4) -0.0525(4) 0.4042(3) 0.0602(13) Uani 1 1 d . . .
C1 C 0.2350(5) -0.0923(6) 0.3252(4) 0.0675(18) Uani 1 1 d . . .
C7 C 0.4008(5) 0.0023(6) 0.3674(3) 0.0656(18) Uani 1 1 d . . .
H7A H 0.47 -0.0027 0.3884 0.079 Uiso 1 1 calc R . .
H7B H 0.367 0.0769 0.3474 0.079 Uiso 1 1 calc R . .
C30 C 0.5643(6) 0.2271(5) 0.1292(4) 0.0637(18) Uani 1 1 d . . .
C33 C 0.2419(6) 0.2105(6) 0.0581(4) 0.0663(17) Uani 1 1 d . . .
C17 C 0.7203(6) -0.0145(6) 0.2448(4) 0.077(2) Uani 1 1 d . . .
H17 H 0.6739 -0.0104 0.29 0.092 Uiso 1 1 calc R . .
C5 C 0.2943(6) 0.0489(8) 0.4925(4) 0.108(3) Uani 1 1 d . . .
H5A H 0.2547 0.1144 0.4606 0.163 Uiso 1 1 calc R . .
H5B H 0.3551 0.0601 0.5155 0.163 Uiso 1 1 calc R . .
H5C H 0.2492 0.026 0.5359 0.163 Uiso 1 1 calc R . .
C35 C 0.3292(7) 0.3424(6) -0.0106(4) 0.076(2) Uani 1 1 d . . .
C2 C 0.1204(5) -0.0515(7) 0.2939(4) 0.088(2) Uani 1 1 d . . .
H2A H 0.0736 -0.0796 0.333 0.132 Uiso 1 1 calc R . .
H2B H 0.1176 -0.0742 0.2426 0.132 Uiso 1 1 calc R . .
H2C H 0.0982 0.0251 0.2866 0.132 Uiso 1 1 calc R . .
C29 C 0.6472(6) 0.2400(5) 0.0761(4) 0.0708(19) Uani 1 1 d . . .
H29 H 0.6903 0.2808 0.0875 0.085 Uiso 1 1 calc R . .
C34 C 0.2389(7) 0.3159(6) 0.0259(5) 0.087(2) Uani 1 1 d . . .
H34 H 0.1754 0.3694 0.0288 0.105 Uiso 1 1 calc R . .
F7 F 0.8144(5) 0.1301(5) -0.0793(4) 0.154(3) Uani 1 1 d . . .
F9 F 0.7256(5) 0.2862(6) -0.1119(4) 0.164(3) Uani 1 1 d . . .
F8 F 0.8289(4) 0.2461(5) -0.0144(3) 0.138(2) Uani 1 1 d . . .
C12 C 0.5255(7) -0.3709(6) 0.2328(5) 0.085(2) Uani 1 1 d . . .
H12 H 0.4742 -0.4046 0.225 0.102 Uiso 1 1 calc R . .
C27 C 0.7613(7) 0.2131(8) -0.0496(5) 0.085(2) Uani 1 1 d . . .
C15 C 0.6774(7) -0.2735(6) 0.2551(5) 0.094(3) Uani 1 1 d . . .
H15 H 0.7301 -0.2415 0.2632 0.112 Uiso 1 1 calc R . .
C20 C 0.8608(6) -0.0267(7) 0.1122(6) 0.104(3) Uani 1 1 d . . .
H20 H 0.9087 -0.0317 0.068 0.125 Uiso 1 1 calc R . .
C21 C 0.7635(5) -0.0510(6) 0.1089(4) 0.075(2) Uani 1 1 d . . .
H21 H 0.7464 -0.0719 0.0621 0.09 Uiso 1 1 calc R . .
F12 F 0.4615(6) 0.3646(5) 0.1947(4) 0.160(3) Uani 1 1 d . . .
F11 F 0.5284(6) 0.2210(5) 0.2716(3) 0.155(3) Uani 1 1 d . . .
F16 F 0.1294(4) 0.0982(5) 0.0958(4) 0.149(2) Uani 1 1 d . . .
F1 F -0.0189(7) -0.2546(6) 0.3454(4) 0.196(4) Uani 1 1 d . . .
F10 F 0.6206(5) 0.3234(5) 0.2182(3) 0.143(2) Uani 1 1 d . . .
F3 F -0.1599(6) -0.2397(5) 0.4098(5) 0.179(3) Uani 1 1 d . . .
F2 F -0.0358(7) -0.3708(5) 0.4449(4) 0.184(3) Uani 1 1 d . . .
F17 F 0.0531(5) 0.2643(6) 0.0706(5) 0.214(4) Uani 1 1 d . . .
C23 C -0.0238(6) -0.2063(6) 0.4756(5) 0.0727(19) Uani 1 1 d . . .
F18 F 0.1355(5) 0.1964(5) 0.1759(4) 0.162(3) Uani 1 1 d . . .
C24 C -0.0574(9) -0.2692(8) 0.4190(7) 0.104(3) Uani 1 1 d . . .
C31 C 0.5442(8) 0.2822(8) 0.2048(5) 0.092(3) Uani 1 1 d . . .
C6 C 0.3949(6) -0.1401(8) 0.4885(4) 0.110(3) Uani 1 1 d . . .
H6A H 0.3493 -0.1632 0.5314 0.166 Uiso 1 1 calc R . .
H6B H 0.4551 -0.1286 0.512 0.166 Uiso 1 1 calc R . .
H6C H 0.4196 -0.1938 0.4543 0.166 Uiso 1 1 calc R . .
C32 C 0.1397(7) 0.1913(9) 0.0957(7) 0.109(3) Uani 1 1 d . . .
C3 C 0.2696(7) -0.2151(6) 0.3431(5) 0.099(3) Uani 1 1 d . . .
H3A H 0.2206 -0.2398 0.3822 0.148 Uiso 1 1 calc R . .
H3B H 0.3403 -0.2395 0.365 0.148 Uiso 1 1 calc R . .
H3C H 0.2695 -0.2426 0.2934 0.148 Uiso 1 1 calc R . .
C18 C 0.8181(7) 0.0091(7) 0.2468(6) 0.103(3) Uani 1 1 d . . .
H18 H 0.8372 0.0282 0.2937 0.124 Uiso 1 1 calc R . .
C22 C 0.0283(7) -0.2617(6) 0.5460(5) 0.090(2) Uani 1 1 d . . .
H22 H 0.0415 -0.3355 0.5569 0.108 Uiso 1 1 calc R . .
F13 F 0.4057(7) 0.4818(4) -0.0675(5) 0.188(3) Uani 1 1 d U . .
C19 C 0.8843(7) 0.0042(8) 0.1812(7) 0.118(4) Uani 1 1 d . . .
H19 H 0.9479 0.0223 0.1828 0.142 Uiso 1 1 calc R . .
C25 C -0.0618(5) 0.2111(6) 0.3989(4) 0.0721(19) Uani 1 1 d . . .
C36 C 0.3226(10) 0.4601(7) -0.0341(8) 0.133(4) Uani 1 1 d U . .
C26 C -0.1255(11) 0.2807(9) 0.3249(8) 0.123(4) Uani 1 1 d . . .
C14 C 0.6871(9) -0.3757(7) 0.2907(6) 0.124(4) Uani 1 1 d . . .
H14 H 0.7461 -0.4128 0.3227 0.149 Uiso 1 1 calc R . .
C13 C 0.6118(9) -0.4246(7) 0.2802(6) 0.112(3) Uani 1 1 d . . .
H13 H 0.619 -0.4948 0.3052 0.134 Uiso 1 1 calc R . .
F5 F -0.1022(7) 0.2403(6) 0.2581(4) 0.194(4) Uani 1 1 d . . .
F6 F -0.1174(9) 0.3758(6) 0.3095(6) 0.251(5) Uani 1 1 d . . .
F4 F -0.2245(7) 0.2886(9) 0.3361(6) 0.238(5) Uani 1 1 d . . .
F15 F 0.2970(12) 0.5096(5) 0.0220(6) 0.319(7) Uani 1 1 d U . .
F14 F 0.2553(9) 0.5054(6) -0.0872(9) 0.303(6) Uani 1 1 d U . .
C3H C 0.1527(16) 0.4977(17) 0.2406(11) 0.329(11) Uiso 1 1 d D . .
H3H1 H 0.1603 0.5678 0.2431 0.395 Uiso 1 1 calc R . .
H3H2 H 0.1962 0.4715 0.1949 0.395 Uiso 1 1 calc R . .
C5H C 0.265(2) 0.4707(16) 0.3546(14) 0.372(14) Uiso 1 1 d D . .
H5H1 H 0.223 0.5367 0.3719 0.446 Uiso 1 1 calc R . .
H5H2 H 0.3159 0.488 0.313 0.446 Uiso 1 1 calc R . .
C6H C 0.323(2) 0.3991(18) 0.4254(16) 0.401(16) Uiso 1 1 d D . .
H6H1 H 0.2729 0.3765 0.4652 0.481 Uiso 1 1 calc R . .
H6H2 H 0.3708 0.336 0.4074 0.481 Uiso 1 1 calc R . .
C1H C 0.0037(18) 0.5898(17) 0.1551(13) 0.362(13) Uiso 1 1 d D . .
H1H1 H -0.0666 0.5876 0.1431 0.543 Uiso 1 1 calc R . .
H1H2 H 0.0504 0.5764 0.1086 0.543 Uiso 1 1 calc R . .
H1H3 H 0.0003 0.6588 0.1674 0.543 Uiso 1 1 calc R . .
C4H C 0.1927(19) 0.4239(16) 0.3184(15) 0.368(13) Uiso 1 1 d D . .
H4H1 H 0.1334 0.4175 0.3557 0.441 Uiso 1 1 calc R . .
H4H2 H 0.231 0.3535 0.3069 0.441 Uiso 1 1 calc R . .
C7H C 0.383(2) 0.450(2) 0.4618(16) 0.431(17) Uiso 1 1 d D . .
H7H1 H 0.415 0.4046 0.5104 0.647 Uiso 1 1 calc R . .
H7H2 H 0.3368 0.5154 0.4759 0.647 Uiso 1 1 calc R . .
H7H3 H 0.4378 0.4657 0.4242 0.647 Uiso 1 1 calc R . .
C2H C 0.0459(18) 0.506(2) 0.2271(16) 0.49(2) Uiso 1 1 d D . .
H2H1 H 0.0033 0.5244 0.2755 0.585 Uiso 1 1 calc R . .
H2H2 H 0.0395 0.4382 0.2179 0.585 Uiso 1 1 calc R . .



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

_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 O3 2.030(4) . ?
Co1 O3 2.030(4) 2_556 ?
Co1 O4 2.033(4) 2_556 ?
Co1 O4 2.033(4) . ?
Co1 O1 2.190(4) . ?
Co1 O1 2.190(4) 2_556 ?
Co2 O7 2.037(4) . ?
Co2 O5 2.044(4) . ?
Co2 O6 2.065(4) . ?
Co2 O8 2.073(4) . ?
Co2 O2 2.124(3) 2_655 ?
Co2 O2 2.208(4) . ?
P1 O2 1.525(4) . ?
P1 N2 1.629(5) . ?
P1 C10 1.779(6) . ?
P1 C16 1.791(6) . ?
O7 C33 1.253(7) . ?
O6 C30 1.267(7) . ?
O2 Co2 2.124(3) 2_655 ?
O5 C28 1.268(6) . ?
O8 C35 1.236(8) . ?
O3 C23 1.248(8) . ?
O4 C25 1.246(8) . ?
O1 N1 1.294(6) . ?
N2 C8 1.462(7) . ?
C8 C9 1.497(8) . ?
C8 C7 1.526(7) . ?
C10 C15 1.376(9) . ?
C10 C11 1.384(8) . ?
C11 C12 1.391(9) . ?
C16 C21 1.376(9) . ?
C16 C17 1.388(8) . ?
C4 N1 1.486(7) . ?
C4 C6 1.516(10) . ?
C4 C7 1.524(8) . ?
C4 C5 1.536(9) . ?
C9 C1 1.519(9) . ?
C28 C29 1.382(8) . ?
C28 C27 1.532(10) . ?
N1 C1 1.501(7) . ?
C1 C2 1.530(9) . ?
C1 C3 1.540(9) . ?
C30 C29 1.377(9) . ?
C30 C31 1.532(9) . ?
C33 C34 1.395(9) . ?
C33 C32 1.500(11) . ?
C17 C18 1.400(10) . ?
C35 C34 1.391(11) . ?
C35 C36 1.519(12) . ?
F7 C27 1.282(9) . ?
F9 C27 1.296(10) . ?
F8 C27 1.299(8) . ?
C12 C13 1.364(11) . ?
C15 C14 1.352(10) . ?
C20 C19 1.363(11) . ?
C20 C21 1.399(9) . ?
F12 C31 1.295(10) . ?
F11 C31 1.294(9) . ?
F16 C32 1.277(11) . ?
F1 C24 1.292(11) . ?
F10 C31 1.312(9) . ?
F3 C24 1.292(11) . ?
F2 C24 1.293(10) . ?
F17 C32 1.299(10) . ?
C23 C22 1.374(10) . ?
C23 C24 1.520(10) . ?
F18 C32 1.342(11) . ?
C18 C19 1.342(12) . ?
C22 C25 1.383(10) 2_556 ?
F13 C36 1.265(12) . ?
C25 C22 1.383(10) 2_556 ?
C25 C26 1.535(12) . ?
C36 F15 1.208(11) . ?
C36 F14 1.236(14) . ?
C26 F4 1.268(13) . ?
C26 F6 1.273(11) . ?
C26 F5 1.296(12) . ?
C14 C13 1.355(12) . ?
C3H C2H 1.393(13) . ?
C3H C4H 1.501(10) . ?
C5H C4H 1.470(10) . ?
C5H C6H 1.479(10) . ?
C6H C7H 1.39(3) . ?
C1H C2H 1.494(10) . ?

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
O3 Co1 O3 180 . 2_556 ?
O3 Co1 O4 88.64(18) . 2_556 ?
O3 Co1 O4 91.36(18) 2_556 2_556 ?
O3 Co1 O4 91.36(18) . . ?
O3 Co1 O4 88.65(18) 2_556 . ?
O4 Co1 O4 180 2_556 . ?
O3 Co1 O1 88.56(17) . . ?
O3 Co1 O1 91.44(17) 2_556 . ?
O4 Co1 O1 81.75(17) 2_556 . ?
O4 Co1 O1 98.25(17) . . ?
O3 Co1 O1 91.44(17) . 2_556 ?
O3 Co1 O1 88.56(17) 2_556 2_556 ?
O4 Co1 O1 98.25(17) 2_556 2_556 ?
O4 Co1 O1 81.76(17) . 2_556 ?
O1 Co1 O1 180 . 2_556 ?
O7 Co2 O5 172.42(16) . . ?
O7 Co2 O6 90.68(15) . . ?
O5 Co2 O6 87.31(15) . . ?
O7 Co2 O8 87.51(18) . . ?
O5 Co2 O8 85.05(17) . . ?
O6 Co2 O8 85.41(16) . . ?
O7 Co2 O2 95.29(14) . 2_655 ?
O5 Co2 O2 87.70(14) . 2_655 ?
O6 Co2 O2 170.44(15) . 2_655 ?
O8 Co2 O2 102.27(15) . 2_655 ?
O7 Co2 O2 92.89(15) . . ?
O5 Co2 O2 94.46(15) . . ?
O6 Co2 O2 91.01(14) . . ?
O8 Co2 O2 176.40(14) . . ?
O2 Co2 O2 81.26(14) 2_655 . ?
O2 P1 N2 114.4(2) . . ?
O2 P1 C10 113.0(2) . . ?
N2 P1 C10 104.9(3) . . ?
O2 P1 C16 109.1(2) . . ?
N2 P1 C16 106.6(3) . . ?
C10 P1 C16 108.6(3) . . ?
C33 O7 Co2 125.9(4) . . ?
C30 O6 Co2 123.4(4) . . ?
P1 O2 Co2 138.9(2) . 2_655 ?
P1 O2 Co2 122.18(19) . . ?
Co2 O2 Co2 98.75(14) 2_655 . ?
C28 O5 Co2 125.1(4) . . ?
C35 O8 Co2 125.6(5) . . ?
C23 O3 Co1 125.5(4) . . ?
C25 O4 Co1 124.2(4) . . ?
N1 O1 Co1 143.1(4) . . ?
C8 N2 P1 128.9(4) . . ?
N2 C8 C9 112.7(5) . . ?
N2 C8 C7 109.1(4) . . ?
C9 C8 C7 107.2(5) . . ?
C15 C10 C11 117.9(6) . . ?
C15 C10 P1 122.0(5) . . ?
C11 C10 P1 119.8(5) . . ?
C10 C11 C12 120.2(6) . . ?
C21 C16 C17 119.5(6) . . ?
C21 C16 P1 118.9(4) . . ?
C17 C16 P1 121.5(5) . . ?
N1 C4 C6 109.9(6) . . ?
N1 C4 C7 109.6(5) . . ?
C6 C4 C7 111.6(6) . . ?
N1 C4 C5 107.7(5) . . ?
C6 C4 C5 109.1(6) . . ?
C7 C4 C5 108.9(6) . . ?
C8 C9 C1 115.1(5) . . ?
O5 C28 C29 128.5(6) . . ?
O5 C28 C27 113.7(6) . . ?
C29 C28 C27 117.8(6) . . ?
O1 N1 C4 115.0(4) . . ?
O1 N1 C1 116.1(5) . . ?
C4 N1 C1 124.3(5) . . ?
N1 C1 C9 108.7(5) . . ?
N1 C1 C2 107.6(5) . . ?
C9 C1 C2 110.0(6) . . ?
N1 C1 C3 107.9(6) . . ?
C9 C1 C3 112.1(6) . . ?
C2 C1 C3 110.4(6) . . ?
C4 C7 C8 114.3(5) . . ?
O6 C30 C29 129.5(5) . . ?
O6 C30 C31 111.5(7) . . ?
C29 C30 C31 119.0(6) . . ?
O7 C33 C34 129.4(6) . . ?
O7 C33 C32 114.0(7) . . ?
C34 C33 C32 116.6(7) . . ?
C16 C17 C18 119.3(7) . . ?
O8 C35 C34 128.3(7) . . ?
O8 C35 C36 114.2(8) . . ?
C34 C35 C36 117.5(8) . . ?
C30 C29 C28 121.5(5) . . ?
C35 C34 C33 121.2(7) . . ?
C13 C12 C11 119.7(8) . . ?
F7 C27 F9 106.1(8) . . ?
F7 C27 F8 107.5(8) . . ?
F9 C27 F8 106.1(7) . . ?
F7 C27 C28 112.8(7) . . ?
F9 C27 C28 109.9(7) . . ?
F8 C27 C28 113.9(7) . . ?
C14 C15 C10 121.5(8) . . ?
C19 C20 C21 119.1(8) . . ?
C16 C21 C20 120.2(6) . . ?
O3 C23 C22 128.4(6) . . ?
O3 C23 C24 113.5(7) . . ?
C22 C23 C24 118.1(8) . . ?
F3 C24 F1 104.2(10) . . ?
F3 C24 F2 104.1(8) . . ?
F1 C24 F2 108.2(9) . . ?
F3 C24 C23 111.4(8) . . ?
F1 C24 C23 113.3(8) . . ?
F2 C24 C23 114.7(9) . . ?
F11 C31 F12 107.6(9) . . ?
F11 C31 F10 107.6(7) . . ?
F12 C31 F10 102.7(7) . . ?
F11 C31 C30 113.7(7) . . ?
F12 C31 C30 110.6(7) . . ?
F10 C31 C30 113.9(8) . . ?
F16 C32 F17 110.9(10) . . ?
F16 C32 F18 102.1(9) . . ?
F17 C32 F18 101.3(9) . . ?
F16 C32 C33 115.5(8) . . ?
F17 C32 C33 115.2(9) . . ?
F18 C32 C33 110.0(9) . . ?
C19 C18 C17 120.1(7) . . ?
C23 C22 C25 122.1(7) . 2_556 ?
C18 C19 C20 121.8(7) . . ?
O4 C25 C22 129.1(7) . 2_556 ?
O4 C25 C26 112.9(8) . . ?
C22 C25 C26 118.0(8) 2_556 . ?
F15 C36 F14 105.3(11) . . ?
F15 C36 F13 107.2(13) . . ?
F14 C36 F13 101.5(11) . . ?
F15 C36 C35 113.7(9) . . ?
F14 C36 C35 111.8(12) . . ?
F13 C36 C35 116.1(8) . . ?
F4 C26 F6 106.1(12) . . ?
F4 C26 F5 103.6(10) . . ?
F6 C26 F5 107.8(12) . . ?
F4 C26 C25 110.5(10) . . ?
F6 C26 C25 114.5(9) . . ?
F5 C26 C25 113.5(10) . . ?
C15 C14 C13 120.7(8) . . ?
C14 C13 C12 120.0(8) . . ?
C2H C3H C4H 112.2(10) . . ?
C4H C5H C6H 113.1(14) . . ?
C7H C6H C5H 110.9(18) . . ?
C5H C4H C3H 106.7(12) . . ?
C3H C2H C1H 111.4(15) . . ?

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
N2 H2 O6 0.86 2.22 2.855(6) 130.7 .

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

_database_code_depnum_ccdc_archive 'CCDC 997016'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mnhfacradesp





















_audit_creation_date             2014-02-25T09:33:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        ?
_chemical_formula_sum            'C31 H30 F12 Mn N2 O6 P'
_chemical_formula_moiety         'C31 H30 F12 Mn N2 O6 P'
_chemical_formula_weight         840.48
_chemical_absolute_configuration unk

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

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

_cell_length_a                   28.2516(7)
_cell_length_b                   28.2516(7)
_cell_length_c                   17.7052(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14131.5(9)
_cell_formula_units_Z            16
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3780
_cell_measurement_theta_min      1.97
_cell_measurement_theta_max      29.22


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

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_description       Block
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6816
_exptl_special_details           ?

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

_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_number            15052
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             6222
_reflns_number_gt                4077
_reflns_threshold_expression     >2sigma(I)

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

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_computing_molecular_graphics    
;
Ortep-3 for Windows: L. J. Farrugia, J. Appl. Cryst (1997), 30, 565
;


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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0777P)²+40.0721P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5134
_refine_ls_number_parameters     479
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_ref         0.1624
_refine_ls_wR_factor_gt          0.12
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.073

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
Mn1 Mn 1.30699(4) 1.48999(3) 1.85396(6) 0.0218(3) Uani 1 1 d . . .
P1 P 1.22500(6) 1.40778(6) 1.92365(11) 0.0210(4) Uani 1 1 d . . .
O2 O 1.26458(16) 1.44132(16) 1.9092(3) 0.0236(11) Uani 1 1 d . . .
F1 F 1.23900(14) 1.62900(14) 1.9655(3) 0.0463(14) Uani 1 1 d . A .
F3 F 1.30279(17) 1.65764(17) 2.0089(3) 0.0558(15) Uani 1 1 d . A .
F10 F 1.44316(19) 1.38094(17) 1.7178(5) 0.085(2) Uani 1 1 d . . .
F2 F 1.2900(2) 1.65748(17) 1.8902(3) 0.0568(15) Uani 1 1 d . A .
O1 O 1.25256(17) 1.50104(17) 1.7747(3) 0.0269(11) Uani 1 1 d . . .
F12 F 1.3720(2) 1.3664(2) 1.6894(4) 0.084(2) Uani 1 1 d . . .
O5 O 1.35930(17) 1.53095(16) 1.7932(3) 0.0255(11) Uani 1 1 d . . .
F8 F 1.40796(18) 1.58655(17) 1.6956(4) 0.0627(16) Uani 1 1 d . . .
F11 F 1.3963(2) 1.35195(17) 1.7992(3) 0.0672(18) Uani 1 1 d . . .
O3 O 1.28293(16) 1.55397(16) 1.9091(3) 0.0254(11) Uani 1 1 d . . .
O6 O 1.34351(17) 1.43206(16) 1.7992(3) 0.0265(11) Uani 1 1 d . . .
O4 O 1.36172(16) 1.49602(17) 1.9417(3) 0.0281(12) Uani 1 1 d . . .
N1 N 1.24057(19) 1.51950(19) 1.7107(3) 0.0208(13) Uani 1 1 d . . .
N2 N 1.1969(2) 1.4201(2) 2.0018(4) 0.0235(14) Uani 1 1 d . . .
C23 C 1.3082(2) 1.5832(2) 1.9435(4) 0.0217(15) Uani 1 1 d . A .
C25 C 1.3764(3) 1.5335(3) 1.9702(5) 0.0312(18) Uani 1 1 d . A .
C26 C 1.4246(3) 1.5302(3) 2.0055(5) 0.040(2) Uani 1 1 d . . .
C8 C 1.2220(2) 1.5642(2) 1.5697(4) 0.0232(16) Uani 1 1 d . . .
H8 H 1.2547 1.5757 1.5666 0.028 Uiso 1 1 calc R . .
C4 C 1.2279(2) 1.5711(2) 1.7120(4) 0.0228(16) Uani 1 1 d . . .
C16 C 1.2485(3) 1.3489(2) 1.9340(4) 0.0263(17) Uani 1 1 d . . .
C24 C 1.3533(2) 1.5775(2) 1.9727(5) 0.0308(19) Uani 1 1 d . . .
H24 H 1.3686 1.6033 1.9943 0.037 Uiso 1 1 calc R A .
C22 C 1.2848(3) 1.6322(2) 1.9505(5) 0.0289(17) Uani 1 1 d . . .
C6 C 1.2732(3) 1.6007(3) 1.7183(5) 0.0316(18) Uani 1 1 d . . .
H6A H 1.2899 1.5921 1.7635 0.047 Uiso 1 1 calc R . .
H6B H 1.2651 1.6337 1.7201 0.047 Uiso 1 1 calc R . .
H6C H 1.293 1.5948 1.6752 0.047 Uiso 1 1 calc R . .
C13 C 1.1081(3) 1.4128(3) 1.7476(5) 0.0351(19) Uani 1 1 d . . .
H13 H 1.0838 1.4145 1.7123 0.042 Uiso 1 1 calc R . .
C1 C 1.2533(2) 1.4923(2) 1.6410(5) 0.0251(16) Uani 1 1 d . . .
C17 C 1.2303(3) 1.3170(3) 1.9839(5) 0.0348(19) Uani 1 1 d . . .
H17 H 1.2045 1.3257 2.0133 0.042 Uiso 1 1 calc R . .
C10 C 1.1800(2) 1.4080(2) 1.8532(4) 0.0222(15) Uani 1 1 d . . .
C19 C 1.2871(3) 1.2593(3) 1.9445(5) 0.041(2) Uani 1 1 d . . .
H19 H 1.2996 1.2289 1.9475 0.049 Uiso 1 1 calc R . .
C27 C 1.4301(3) 1.5569(3) 1.7425(5) 0.0335(19) Uani 1 1 d . . .
C31 C 1.3995(3) 1.3828(3) 1.7437(5) 0.035(2) Uani 1 1 d . . .
C7 C 1.2005(2) 1.5836(2) 1.6393(4) 0.0250(16) Uani 1 1 d . . .
H7A H 1.1684 1.5717 1.6437 0.03 Uiso 1 1 calc R . .
H7B H 1.1988 1.6178 1.6348 0.03 Uiso 1 1 calc R . .
C21 C 1.2863(3) 1.3358(3) 1.8875(5) 0.0294(17) Uani 1 1 d . . .
H21 H 1.2985 1.3569 1.8523 0.035 Uiso 1 1 calc R . .
C15 C 1.1626(3) 1.3669(3) 1.8205(5) 0.0311(19) Uani 1 1 d . . .
H15 H 1.1755 1.3378 1.8336 0.037 Uiso 1 1 calc R . .
C28 C 1.3976(3) 1.5168(2) 1.7650(4) 0.0274(17) Uani 1 1 d . . .
C20 C 1.3054(3) 1.2906(3) 1.8947(5) 0.038(2) Uani 1 1 d . . .
H20 H 1.3311 1.2819 1.8649 0.046 Uiso 1 1 calc R . .
C29 C 1.4121(3) 1.4699(2) 1.7506(5) 0.035(2) Uani 1 1 d . . .
H29 H 1.4414 1.4642 1.7285 0.042 Uiso 1 1 calc R . .
C3 C 1.2417(3) 1.4402(2) 1.6567(5) 0.037(2) Uani 1 1 d . . .
H3A H 1.2608 1.4291 1.6979 0.055 Uiso 1 1 calc R . .
H3B H 1.2483 1.4217 1.6125 0.055 Uiso 1 1 calc R . .
H3C H 1.2089 1.4372 1.6696 0.055 Uiso 1 1 calc R . .
C9 C 1.2234(2) 1.5098(2) 1.5767(4) 0.0227(15) Uani 1 1 d . . .
H9A H 1.1913 1.4982 1.5834 0.027 Uiso 1 1 calc R . .
H9B H 1.2355 1.4966 1.53 0.027 Uiso 1 1 calc R . .
C5 C 1.1971(2) 1.5792(3) 1.7826(4) 0.0293(17) Uani 1 1 d . . .
H5A H 1.2149 1.5711 1.8269 0.044 Uiso 1 1 calc R . .
H5B H 1.1693 1.5598 1.7797 0.044 Uiso 1 1 calc R . .
H5C H 1.188 1.6119 1.7851 0.044 Uiso 1 1 calc R . .
C18 C 1.2490(3) 1.2723(3) 1.9920(5) 0.041(2) Uani 1 1 d . . .
H18 H 1.237 1.2513 2.0276 0.049 Uiso 1 1 calc R . .
C14 C 1.1262(3) 1.3691(3) 1.7687(4) 0.0344(19) Uani 1 1 d . . .
H14 H 1.1138 1.3415 1.7481 0.041 Uiso 1 1 calc R . .
C12 C 1.1258(3) 1.4531(3) 1.7781(5) 0.0336(19) Uani 1 1 d . . .
H12 H 1.1139 1.4823 1.7629 0.04 Uiso 1 1 calc R . .
C11 C 1.1611(2) 1.4511(3) 1.8314(5) 0.0304(18) Uani 1 1 d . . .
H11 H 1.1723 1.4789 1.8529 0.037 Uiso 1 1 calc R . .
C2 C 1.3057(2) 1.4974(3) 1.6256(4) 0.0273(18) Uani 1 1 d . . .
H2A H 1.3233 1.486 1.6682 0.041 Uiso 1 1 calc R . .
H2B H 1.3131 1.5301 1.6171 0.041 Uiso 1 1 calc R . .
H2C H 1.3139 1.4793 1.5816 0.041 Uiso 1 1 calc R . .
C30 C 1.3829(3) 1.4322(2) 1.7693(5) 0.0285(17) Uani 1 1 d . . .
F9 F 1.46887(16) 1.54329(16) 1.7039(4) 0.0601(16) Uani 1 1 d . . .
F7 F 1.4435(2) 1.5821(2) 1.8008(4) 0.0698(17) Uani 1 1 d . . .
F4A F 1.4580(4) 1.5348(4) 1.9579(8) 0.0583(16) Uani 0.5 1 d P A 1
F5A F 1.4317(4) 1.5675(6) 2.0598(8) 0.0583(16) Uani 0.5 1 d P A 1
F6A F 1.4194(3) 1.4974(6) 2.0675(9) 0.0583(16) Uani 0.5 1 d P A 1
F4B F 1.4548(3) 1.5069(4) 1.9607(8) 0.0583(16) Uani 0.5 1 d PU A 2
F5B F 1.4432(4) 1.5699(6) 2.0307(8) 0.0583(16) Uani 0.5 1 d P A 2
F6B F 1.4354(3) 1.4950(6) 2.0475(9) 0.0583(16) Uani 0.5 1 d PU A 2
H2 H 1.174(3) 1.429(3) 1.994(4) 0.02(2) Uiso 1 1 d . . .



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

_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
Mn1 O2 2.070(5) . ?
Mn1 O1 2.105(5) . ?
Mn1 O5 2.163(5) . ?
Mn1 O6 2.164(5) . ?
Mn1 O3 2.164(5) . ?
Mn1 O4 2.198(5) . ?
P1 O2 1.488(5) . ?
P1 N2 1.632(7) . ?
P1 C10 1.780(7) . ?
P1 C16 1.800(7) . ?
F1 C22 1.326(8) . ?
F3 C22 1.358(9) . ?
F10 C31 1.317(9) . ?
F2 C22 1.293(9) . ?
O1 N1 1.292(7) . ?
F12 C31 1.318(11) . ?
O5 C28 1.255(8) . ?
F8 C27 1.334(9) . ?
F11 C31 1.317(9) . ?
O3 C23 1.251(8) . ?
O6 C30 1.233(8) . ?
O4 C25 1.245(9) . ?
N1 C1 1.497(9) . ?
N1 C4 1.500(8) . ?
N2 C8 1.464(9) 5_585 ?
C23 C24 1.384(10) . ?
C23 C22 1.537(9) . ?
C25 C24 1.404(10) . ?
C25 C26 1.501(11) . ?
C26 F4A 1.274(15) . ?
C26 F6B 1.279(18) . ?
C26 F5B 1.316(18) . ?
C26 F4B 1.339(15) . ?
C26 F5A 1.440(18) . ?
C26 F6A 1.444(18) . ?
C8 N2 1.464(9) 5_584 ?
C8 C7 1.479(10) . ?
C8 C9 1.542(10) . ?
C4 C6 1.534(9) . ?
C4 C5 1.540(10) . ?
C4 C7 1.542(10) . ?
C16 C17 1.363(11) . ?
C16 C21 1.398(11) . ?
C13 C12 1.354(11) . ?
C13 C14 1.388(11) . ?
C1 C9 1.500(10) . ?
C1 C2 1.512(10) . ?
C1 C3 1.534(10) . ?
C17 C18 1.379(11) . ?
C10 C11 1.386(10) . ?
C10 C15 1.387(10) . ?
C19 C20 1.353(12) . ?
C19 C18 1.414(12) . ?
C27 F7 1.310(10) . ?
C27 F9 1.346(8) . ?
C27 C28 1.512(10) . ?
C31 C30 1.541(10) . ?
C21 C20 1.391(10) . ?
C15 C14 1.380(11) . ?
C28 C29 1.413(10) . ?
C29 C30 1.386(10) . ?
C12 C11 1.373(10) . ?
F4B F6B 1.67(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 89.5(2) . . ?
O2 Mn1 O5 170.36(18) . . ?
O1 Mn1 O5 95.06(19) . . ?
O2 Mn1 O6 89.15(18) . . ?
O1 Mn1 O6 99.32(19) . . ?
O5 Mn1 O6 81.73(19) . . ?
O2 Mn1 O3 99.20(18) . . ?
O1 Mn1 O3 86.99(19) . . ?
O5 Mn1 O3 89.55(18) . . ?
O6 Mn1 O3 169.62(19) . . ?
O2 Mn1 O4 97.17(19) . . ?
O1 Mn1 O4 166.74(18) . . ?
O5 Mn1 O4 80.17(19) . . ?
O6 Mn1 O4 92.27(18) . . ?
O3 Mn1 O4 80.64(18) . . ?
O2 P1 N2 112.0(3) . . ?
O2 P1 C10 114.5(3) . . ?
N2 P1 C10 104.2(3) . . ?
O2 P1 C16 109.1(3) . . ?
N2 P1 C16 106.9(4) . . ?
C10 P1 C16 109.7(3) . . ?
P1 O2 Mn1 160.0(3) . . ?
N1 O1 Mn1 146.7(4) . . ?
C28 O5 Mn1 128.0(4) . . ?
C23 O3 Mn1 126.3(4) . . ?
C30 O6 Mn1 128.4(5) . . ?
C25 O4 Mn1 125.9(5) . . ?
O1 N1 C1 117.0(5) . . ?
O1 N1 C4 116.2(5) . . ?
C1 N1 C4 124.5(5) . . ?
C8 N2 P1 121.7(5) 5_585 . ?
O3 C23 C24 129.1(6) . . ?
O3 C23 C22 112.8(6) . . ?
C24 C23 C22 118.1(6) . . ?
O4 C25 C24 127.7(7) . . ?
O4 C25 C26 114.7(6) . . ?
C24 C25 C26 117.6(7) . . ?
F4A C26 F6B 106.7(9) . . ?
F4A C26 F5B 80.8(9) . . ?
F6B C26 F5B 111.7(12) . . ?
F6B C26 F4B 79.0(9) . . ?
F5B C26 F4B 111.4(9) . . ?
F4A C26 F5A 105.3(9) . . ?
F6B C26 F5A 98.5(11) . . ?
F4B C26 F5A 131.8(9) . . ?
F4A C26 F6A 130.1(9) . . ?
F5B C26 F6A 109.3(11) . . ?
F4B C26 F6A 101.4(9) . . ?
F5A C26 F6A 88.7(9) . . ?
F4A C26 C25 113.0(9) . . ?
F6B C26 C25 120.4(9) . . ?
F5B C26 C25 116.8(9) . . ?
F4B C26 C25 111.2(8) . . ?
F5A C26 C25 111.0(8) . . ?
F6A C26 C25 105.3(8) . . ?
N2 C8 C7 112.0(6) 5_584 . ?
N2 C8 C9 112.3(6) 5_584 . ?
C7 C8 C9 108.2(6) . . ?
N1 C4 C6 109.3(6) . . ?
N1 C4 C5 107.0(6) . . ?
C6 C4 C5 109.3(6) . . ?
N1 C4 C7 109.3(5) . . ?
C6 C4 C7 110.7(6) . . ?
C5 C4 C7 111.1(6) . . ?
C17 C16 C21 119.6(7) . . ?
C17 C16 P1 122.5(6) . . ?
C21 C16 P1 117.9(6) . . ?
C23 C24 C25 121.3(7) . . ?
F2 C22 F1 108.2(7) . . ?
F2 C22 F3 107.1(6) . . ?
F1 C22 F3 104.3(6) . . ?
F2 C22 C23 112.5(6) . . ?
F1 C22 C23 112.1(6) . . ?
F3 C22 C23 112.2(6) . . ?
C12 C13 C14 120.4(7) . . ?
N1 C1 C9 108.8(5) . . ?
N1 C1 C2 109.6(6) . . ?
C9 C1 C2 112.5(6) . . ?
N1 C1 C3 106.9(6) . . ?
C9 C1 C3 109.5(6) . . ?
C2 C1 C3 109.4(6) . . ?
C16 C17 C18 122.0(8) . . ?
C11 C10 C15 118.7(7) . . ?
C11 C10 P1 118.3(5) . . ?
C15 C10 P1 123.0(5) . . ?
C20 C19 C18 120.7(7) . . ?
F7 C27 F8 106.6(7) . . ?
F7 C27 F9 108.6(7) . . ?
F8 C27 F9 104.2(6) . . ?
F7 C27 C28 112.0(7) . . ?
F8 C27 C28 110.4(7) . . ?
F9 C27 C28 114.5(6) . . ?
F10 C31 F11 107.3(7) . . ?
F10 C31 F12 106.5(7) . . ?
F11 C31 F12 105.8(7) . . ?
F10 C31 C30 115.0(6) . . ?
F11 C31 C30 111.0(6) . . ?
F12 C31 C30 110.7(7) . . ?
C8 C7 C4 113.9(5) . . ?
C20 C21 C16 119.2(7) . . ?
C14 C15 C10 120.4(7) . . ?
O5 C28 C29 128.3(7) . . ?
O5 C28 C27 113.0(6) . . ?
C29 C28 C27 118.6(7) . . ?
C19 C20 C21 120.7(8) . . ?
C30 C29 C28 120.4(7) . . ?
C1 C9 C8 113.8(6) . . ?
C17 C18 C19 117.8(8) . . ?
C15 C14 C13 119.4(7) . . ?
C13 C12 C11 120.4(7) . . ?
C12 C11 C10 120.6(7) . . ?
O6 C30 C29 129.9(7) . . ?
O6 C30 C31 113.5(6) . . ?
C29 C30 C31 116.4(7) . . ?
C26 F4B F6B 48.9(7) . . ?
C26 F6B F4B 52.1(8) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

_database_code_depnum_ccdc_archive 'CCDC 997017'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sad





_audit_creation_date             2014-02-25T09:24:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        ?
_chemical_formula_sum            'C31 H30 Co F12 N2 O6 P'
_chemical_formula_moiety         'C31 H30 Co F12 N2 O6 P'
_chemical_formula_weight         844.47
_chemical_absolute_configuration unk

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

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

_cell_length_a                   28.414(4)
_cell_length_b                   28.414(4)
_cell_length_c                   18.162(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14663(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_symmetry_space_group_name_hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 cd'
_symmetry_cell_setting           tetragonal
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

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

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6848
_exptl_crystal_description       block
_exptl_crystal_colour            red


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

_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_process_details   
;
SADABS, Bruker Analytical X-ray Systems,Inc., Madison WI, 1997.
;


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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       ' φ-ω scans'
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_number            56145
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             6469
_reflns_number_gt                5066
_reflns_threshold_expression     >2sigma(I)

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

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_data_collection       'COLLECT (Enraf-Nonius, 1997-2000.)'
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 1999) and PublCIF'
_computing_molecular_graphics    
;
Ortep-3 for Windows: L. J. Farrugia, J. Appl. Cryst (1997), 30, 565
;


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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0476P)²+55.2655P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6429
_refine_ls_number_parameters     479
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.42
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 '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'

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
C8 C 0.4424(2) 0.2733(2) 0.9741(3) 0.0447(13) Uani 1 1 d . . .
H8 H 0.4303 0.2411 0.9701 0.054 Uiso 1 1 calc R . .
C3 C 0.4222(3) 0.3011(3) 1.1792(4) 0.0630(18) Uani 1 1 d . . .
H3A H 0.4416 0.3286 1.1751 0.094 Uiso 1 1 calc R . .
H3B H 0.4295 0.2849 1.2242 0.094 Uiso 1 1 calc R . .
H3C H 0.3897 0.3102 1.1794 0.094 Uiso 1 1 calc R . .
F4 F 0.5456(2) 0.0333(2) 0.6154(5) 0.143(3) Uani 1 1 d . . .
C2 C 0.4011(2) 0.2248(2) 1.1185(4) 0.0594(17) Uani 1 1 d . . .
H2A H 0.4076 0.2049 1.077 0.089 Uiso 1 1 calc R . .
H2B H 0.3685 0.2337 1.1181 0.089 Uiso 1 1 calc R . .
H2C H 0.408 0.2081 1.1632 0.089 Uiso 1 1 calc R . .
F1 F 0.3552(2) 0.1049(4) 0.7091(5) 0.181(4) Uani 1 1 d . . .
C5 C 0.5059(3) 0.1897(3) 1.0355(4) 0.070(2) Uani 1 1 d . . .
H5A H 0.5156 0.1721 1.0781 0.105 Uiso 1 1 calc R . .
H5B H 0.5249 0.1808 0.9941 0.105 Uiso 1 1 calc R . .
H5C H 0.4734 0.183 1.025 0.105 Uiso 1 1 calc R . .
F3 F 0.38306(19) 0.0599(2) 0.6333(6) 0.189(5) Uani 1 1 d . . .
F5 F 0.5882(2) 0.0910(3) 0.6098(6) 0.174(4) Uani 1 1 d . . .
C6 C 0.5631(2) 0.2530(3) 1.0682(5) 0.075(2) Uani 1 1 d . . .
H6A H 0.5663 0.286 1.0782 0.113 Uiso 1 1 calc R . .
H6B H 0.5826 0.2446 1.0271 0.113 Uiso 1 1 calc R . .
H6C H 0.5727 0.2353 1.1107 0.113 Uiso 1 1 calc R . .
F6 F 0.5829(3) 0.0572(3) 0.7061(5) 0.182(4) Uani 1 1 d . . .
F2 F 0.3674(3) 0.1272(4) 0.6108(7) 0.224(6) Uani 1 1 d . . .
H2 H 0.434(2) 0.326(2) 0.909(3) 0.044(19) Uiso 1 1 d . . .
Co1 Co 0.49279(2) 0.19010(2) 0.75784(5) 0.04118(19) Uani 1 1 d . . .
P1 P 0.41515(5) 0.27176(5) 0.83132(8) 0.0391(3) Uani 1 1 d . . .
O4 O 0.53295(14) 0.14148(14) 0.7008(2) 0.0498(10) Uani 1 1 d . . .
O2 O 0.44782(14) 0.23214(13) 0.8140(2) 0.0468(10) Uani 1 1 d . . .
O1 O 0.50021(15) 0.24480(13) 1.1796(2) 0.0480(9) Uani 1 1 d . . .
C1 C 0.4316(2) 0.2686(2) 1.1141(3) 0.0492(15) Uani 1 1 d . . .
O5 O 0.49482(14) 0.13800(14) 0.8421(3) 0.0514(10) Uani 1 1 d . . .
O6 O 0.55340(14) 0.21580(13) 0.8054(2) 0.0474(10) Uani 1 1 d . . .
O3 O 0.43489(13) 0.15733(14) 0.7097(2) 0.0497(10) Uani 1 1 d . . .
C30 C 0.5823(2) 0.1914(2) 0.8420(4) 0.0465(14) Uani 1 1 d . . .
N2 N 0.4292(2) 0.2991(2) 0.9078(3) 0.0521(13) Uani 1 1 d . . .
C4 C 0.5117(2) 0.2418(2) 1.0503(3) 0.0487(14) Uani 1 1 d . . .
N1 N 0.48275(16) 0.25475(16) 1.1165(3) 0.0409(11) Uani 1 1 d . . .
C9 C 0.4221(2) 0.2952(2) 1.0415(3) 0.0515(15) Uani 1 1 d . . .
H9A H 0.3884 0.298 1.035 0.062 Uiso 1 1 calc R . .
H9B H 0.4347 0.3268 1.0462 0.062 Uiso 1 1 calc R . .
C17 C 0.3413(3) 0.2140(2) 0.7955(4) 0.0634(18) Uani 1 1 d . . .
H17 H 0.3614 0.2015 0.7603 0.076 Uiso 1 1 calc R . .
F11 F 0.6544(2) 0.1985(2) 0.9073(4) 0.138(3) Uani 1 1 d . . .
C28 C 0.5318(2) 0.1245(2) 0.8717(4) 0.0554(17) Uani 1 1 d . A .
C29 C 0.5758(2) 0.1473(2) 0.8740(4) 0.0599(18) Uani 1 1 d . . .
H29 H 0.6009 0.1326 0.8972 0.072 Uiso 1 1 calc R . .
F12 F 0.62690(19) 0.25927(18) 0.8647(5) 0.143(3) Uani 1 1 d . . .
C10 C 0.41372(19) 0.31804(19) 0.7641(3) 0.0436(13) Uani 1 1 d . . .
C31 C 0.6302(2) 0.2147(3) 0.8527(4) 0.0618(18) Uani 1 1 d . . .
C25 C 0.5188(2) 0.1032(2) 0.6745(4) 0.0512(16) Uani 1 1 d . . .
C11 C 0.4561(2) 0.3390(2) 0.7434(4) 0.0617(18) Uani 1 1 d . . .
H11 H 0.4842 0.3291 0.7645 0.074 Uiso 1 1 calc R . .
C16 C 0.3563(2) 0.2494(2) 0.8410(4) 0.0489(14) Uani 1 1 d . . .
C13 C 0.4153(3) 0.3888(3) 0.6608(4) 0.075(2) Uani 1 1 d . . .
H13 H 0.416 0.4126 0.6256 0.09 Uiso 1 1 calc R . .
F10 F 0.6565(2) 0.2098(3) 0.7962(4) 0.171(4) Uani 1 1 d . . .
C26 C 0.5578(3) 0.0704(3) 0.6515(6) 0.085(3) Uani 1 1 d . . .
C22 C 0.3864(3) 0.0993(4) 0.6596(7) 0.096(3) Uani 1 1 d . . .
C21 C 0.3252(2) 0.2687(3) 0.8920(5) 0.074(2) Uani 1 1 d . . .
H21 H 0.3353 0.2931 0.9223 0.089 Uiso 1 1 calc R . .
C24 C 0.4724(2) 0.0884(2) 0.6662(5) 0.065(2) Uani 1 1 d . . .
H24 H 0.4667 0.058 0.6494 0.078 Uiso 1 1 calc R . .
C15 C 0.3724(3) 0.3330(3) 0.7323(4) 0.0641(19) Uani 1 1 d . . .
H15 H 0.344 0.3192 0.7453 0.077 Uiso 1 1 calc R . .
C7 C 0.4959(2) 0.2709(2) 0.9841(3) 0.0526(16) Uani 1 1 d . . .
H7A H 0.5097 0.2576 0.9399 0.063 Uiso 1 1 calc R . .
H7B H 0.5079 0.3027 0.9894 0.063 Uiso 1 1 calc R . .
C19 C 0.2655(3) 0.2157(4) 0.8507(7) 0.096(3) Uani 1 1 d . . .
H19 H 0.2347 0.2045 0.8528 0.116 Uiso 1 1 calc R . .
C23 C 0.4339(2) 0.1173(3) 0.6821(4) 0.0620(18) Uani 1 1 d . . .
C20 C 0.2796(3) 0.2521(4) 0.8982(6) 0.090(3) Uani 1 1 d . . .
H20 H 0.2589 0.2646 0.9327 0.108 Uiso 1 1 calc R . .
C12 C 0.4562(4) 0.3741(3) 0.6919(5) 0.084(3) Uani 1 1 d . . .
H12 H 0.4845 0.388 0.6782 0.101 Uiso 1 1 calc R . .
C27 C 0.5292(3) 0.0753(4) 0.9054(7) 0.112(4) Uani 1 1 d . . .
C18 C 0.2956(3) 0.1969(3) 0.8026(6) 0.084(3) Uani 1 1 d . . .
H18 H 0.2859 0.1718 0.7732 0.101 Uiso 1 1 calc R . .
C14 C 0.3736(4) 0.3694(3) 0.6798(5) 0.084(3) Uani 1 1 d . . .
H14 H 0.3459 0.38 0.6584 0.101 Uiso 1 1 calc R . .
F7A F 0.5518(5) 0.0440(4) 0.8666(8) 0.121(2) Uani 0.5 1 d P A 1
F8A F 0.4999(6) 0.0852(4) 0.9707(9) 0.121(2) Uani 0.5 1 d P A 1
F9A F 0.5604(6) 0.0753(4) 0.9694(9) 0.121(2) Uani 0.5 1 d P A 1
F7B F 0.5027(6) 0.0457(3) 0.8680(8) 0.121(2) Uani 0.5 1 d P A 2
F8B F 0.4971(6) 0.0652(4) 0.9464(10) 0.121(2) Uani 0.5 1 d P A 2
F9B F 0.5687(6) 0.0594(4) 0.9338(10) 0.121(2) Uani 0.5 1 d P A 2



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

_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
C8 N2 1.459(8) . ?
C8 C9 1.490(8) . ?
C8 C7 1.532(8) . ?
C3 C1 1.523(9) . ?
F4 C26 1.290(9) . ?
C2 C1 1.517(9) . ?
F1 C22 1.271(12) . ?
C5 C4 1.514(10) . ?
F3 C22 1.222(10) . ?
F5 C26 1.289(11) . ?
C6 C4 1.528(9) . ?
F6 C26 1.279(11) . ?
F2 C22 1.306(14) . ?
Co1 O2 2.025(4) . ?
Co1 O6 2.060(4) . ?
Co1 O4 2.070(4) . ?
Co1 O3 2.083(4) . ?
Co1 O1 2.115(4) 14_544 ?
Co1 O5 2.129(4) . ?
P1 O2 1.493(4) . ?
P1 N2 1.641(6) . ?
P1 C10 1.794(6) . ?
P1 C16 1.798(6) . ?
O4 C25 1.254(7) . ?
O1 N1 1.281(6) . ?
O1 Co1 2.115(4) 14_545 ?
C1 N1 1.507(7) . ?
C1 C9 1.543(9) . ?
O5 C28 1.241(8) . ?
O6 C30 1.265(7) . ?
O3 C23 1.243(8) . ?
C30 C29 1.394(9) . ?
C30 C31 1.526(9) . ?
C4 N1 1.503(7) . ?
C4 C7 1.528(8) . ?
C17 C16 1.370(9) . ?
C17 C18 1.391(11) . ?
F11 C31 1.292(9) . ?
C28 C29 1.407(9) . ?
C28 C27 1.528(11) . ?
F12 C31 1.288(9) . ?
C10 C15 1.376(9) . ?
C10 C11 1.394(9) . ?
C31 F10 1.277(9) . ?
C25 C24 1.391(9) . ?
C25 C26 1.507(10) . ?
C11 C12 1.368(10) . ?
C16 C21 1.392(10) . ?
C13 C14 1.352(12) . ?
C13 C12 1.358(12) . ?
C22 C23 1.502(10) . ?
C21 C20 1.386(11) . ?
C24 C23 1.396(9) . ?
C15 C14 1.405(10) . ?
C19 C18 1.336(13) . ?
C19 C20 1.405(13) . ?
C27 F8B 1.211(18) . ?
C27 F7A 1.303(18) . ?
C27 F9B 1.318(18) . ?
C27 F7B 1.316(17) . ?
C27 F9A 1.46(2) . ?
C27 F8A 1.476(18) . ?
F8A F9A 1.74(2) . ?
F7B F8B 1.54(2) . ?

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
N2 C8 C9 111.6(5) . . ?
N2 C8 C7 112.0(5) . . ?
C9 C8 C7 107.7(5) . . ?
O2 Co1 O6 96.16(16) . . ?
O2 Co1 O4 173.62(16) . . ?
O6 Co1 O4 89.17(16) . . ?
O2 Co1 O3 88.65(16) . . ?
O6 Co1 O3 174.08(15) . . ?
O4 Co1 O3 85.83(16) . . ?
O2 Co1 O1 87.96(16) . 14_544 ?
O6 Co1 O1 86.70(17) . 14_544 ?
O4 Co1 O1 95.87(17) . 14_544 ?
O3 Co1 O1 96.94(17) . 14_544 ?
O2 Co1 O5 93.74(16) . . ?
O6 Co1 O5 85.58(16) . . ?
O4 Co1 O5 83.15(16) . . ?
O3 Co1 O5 90.68(17) . . ?
O1 Co1 O5 172.23(16) 14_544 . ?
O2 P1 N2 112.6(3) . . ?
O2 P1 C10 115.1(3) . . ?
N2 P1 C10 103.6(3) . . ?
O2 P1 C16 109.5(3) . . ?
N2 P1 C16 108.1(3) . . ?
C10 P1 C16 107.7(3) . . ?
C25 O4 Co1 126.3(4) . . ?
P1 O2 Co1 160.7(3) . . ?
N1 O1 Co1 143.1(3) . 14_545 ?
N1 C1 C2 109.6(5) . . ?
N1 C1 C3 107.7(5) . . ?
C2 C1 C3 110.9(6) . . ?
N1 C1 C9 108.7(5) . . ?
C2 C1 C9 110.4(5) . . ?
C3 C1 C9 109.6(5) . . ?
C28 O5 Co1 123.3(4) . . ?
C30 O6 Co1 124.7(4) . . ?
C23 O3 Co1 126.5(4) . . ?
O6 C30 C29 128.7(6) . . ?
O6 C30 C31 114.1(5) . . ?
C29 C30 C31 117.2(6) . . ?
C8 N2 P1 121.6(5) . . ?
N1 C4 C5 108.7(5) . . ?
N1 C4 C7 109.6(5) . . ?
C5 C4 C7 111.0(6) . . ?
N1 C4 C6 107.6(5) . . ?
C5 C4 C6 110.2(6) . . ?
C7 C4 C6 109.7(6) . . ?
O1 N1 C4 116.7(4) . . ?
O1 N1 C1 117.2(5) . . ?
C4 N1 C1 124.8(5) . . ?
C8 C9 C1 115.4(5) . . ?
C16 C17 C18 119.4(7) . . ?
O5 C28 C29 128.6(6) . . ?
O5 C28 C27 114.4(7) . . ?
C29 C28 C27 116.9(7) . . ?
C30 C29 C28 121.3(6) . . ?
C15 C10 C11 119.4(6) . . ?
C15 C10 P1 122.1(5) . . ?
C11 C10 P1 118.5(5) . . ?
F10 C31 F12 106.7(8) . . ?
F10 C31 F11 105.5(7) . . ?
F12 C31 F11 105.0(7) . . ?
F10 C31 C30 111.8(6) . . ?
F12 C31 C30 112.5(6) . . ?
F11 C31 C30 114.7(6) . . ?
O4 C25 C24 127.4(6) . . ?
O4 C25 C26 113.9(6) . . ?
C24 C25 C26 118.7(6) . . ?
C12 C11 C10 119.9(7) . . ?
C17 C16 C21 119.6(6) . . ?
C17 C16 P1 119.3(5) . . ?
C21 C16 P1 121.0(5) . . ?
C14 C13 C12 121.2(7) . . ?
F6 C26 F5 102.4(9) . . ?
F6 C26 F4 107.6(9) . . ?
F5 C26 F4 104.6(9) . . ?
F6 C26 C25 112.3(8) . . ?
F5 C26 C25 112.1(7) . . ?
F4 C26 C25 116.7(7) . . ?
F3 C22 F1 109.7(10) . . ?
F3 C22 F2 105.1(11) . . ?
F1 C22 F2 96.7(9) . . ?
F3 C22 C23 119.2(8) . . ?
F1 C22 C23 113.0(9) . . ?
F2 C22 C23 110.4(9) . . ?
C20 C21 C16 120.9(8) . . ?
C25 C24 C23 122.8(6) . . ?
C10 C15 C14 119.5(7) . . ?
C4 C7 C8 114.2(5) . . ?
C18 C19 C20 120.9(8) . . ?
O3 C23 C24 127.1(6) . . ?
O3 C23 C22 116.2(6) . . ?
C24 C23 C22 116.6(6) . . ?
C21 C20 C19 117.9(8) . . ?
C13 C12 C11 120.4(8) . . ?
F8B C27 F7A 122.8(13) . . ?
F8B C27 F9B 108.5(13) . . ?
F7A C27 F9B 63.7(9) . . ?
F8B C27 F7B 74.8(11) . . ?
F7A C27 F7B 64.4(12) . . ?
F9B C27 F7B 118.1(13) . . ?
F8B C27 F9A 88.0(13) . . ?
F7A C27 F9A 97.4(10) . . ?
F7B C27 F9A 139.1(10) . . ?
F7A C27 F8A 147.3(10) . . ?
F9B C27 F8A 103.3(12) . . ?
F7B C27 F8A 102.4(11) . . ?
F9A C27 F8A 72.7(11) . . ?
F8B C27 C28 120.0(10) . . ?
F7A C27 C28 112.6(9) . . ?
F9B C27 C28 115.4(10) . . ?
F7B C27 C28 114.0(10) . . ?
F9A C27 C28 106.8(11) . . ?
F8A C27 C28 100.1(9) . . ?
C19 C18 C17 121.3(9) . . ?
C13 C14 C15 119.6(8) . . ?
C27 F8A F9A 53.3(9) . . ?
C27 F9A F8A 54.0(9) . . ?
C27 F7B F8B 49.5(8) . . ?
C27 F8B F7B 55.7(11) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

_database_code_depnum_ccdc_archive 'CCDC 997018'
