data_CRYSTALS_cif 
_audit_creation_date        05-02-02
_audit_creation_method CRYSTALS_ver_12-03-99
#  import in P 21/n                                            
# Check this file using the IUCr facility at: 
# http://www/iucr.ac.uk/iucr-top/journals/acta/c/services/checkcif.html 
#**************************************************************************** 
# The contents of this file between this point and the next ***** line 
# are held in the file REFCIF.DAT 
# This is a character file which you may edit to reflect local conditions 
# 
# Items which need looking at are represented by a '?' 
# Items for which there are choices are prefixed with 'choose from' 
# 
 
 
# 1. SUBMISSION DETAILS 
 
_publ_contact_letter 
; 
 Please consider this CIF submission for publication as a Short Format 
 Paper in Acta Crystallographica C. The figures have been sent by 
 mail. 
; 
 
_publ_contact_author_name         'David Watkin' 
_publ_contact_author_address 
; 
Chemical Crystallography Laboratory 
9 Parks Road 
OXFORD OX1 3PD 
; 
 
_publ_contact_author_phone        '01865 270 826' 
_publ_contact_author_fax          '01865 272 699' 
_publ_contact_author_email        'david.watkin@chem.ox.ac.uk' 
_publ_requested_journal           'Section C' 
_publ_requested_category          CO # choose from: FI FM FO CI CM CO AD# 
_publ_requested_coeditor_name     'Prof William Clegg' 
 
 
#============================================================================= 
# 2. PROCESSING SUMMARY (IUCr Office Use Only) 
_journal_date_recd_electronic     ? 
_journal_date_to_coeditor         ? 
_journal_date_from_coeditor       ? 
_journal_date_accepted            ? 
_journal_date_printers_first      ? 
_journal_date_printers_final      ? 
_journal_date_proofs_out          ? 
_journal_date_proofs_in           ? 
_journal_coeditor_name            ? 
_journal_coeditor_code            ? 
_journal_coeditor_notes 
; 
 ? 
; 
_journal_techeditor_code          ? 
_journal_techeditor_notes 
; 
 ? 
; 
_journal_coden_ASTM               ? 
_journal_name_full                ? 
_journal_year                     ? 
_journal_volume                   ? 
_journal_issue                    ? 
_journal_page_first               ? 
_journal_page_last                ? 
_journal_suppl_publ_number        ? 
_journal_suppl_publ_pages         ? 
 
 
#============================================================================= 
# 3. TITLE AND AUTHOR LIST 
 
_publ_section_title 
; 
 ? # Title of paper 
; 
 
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary. 
loop_ 
 _publ_author_name 
 _publ_author_address 
 _publ_author_footnote 
 
'Other, Anthony N.' #<--'Last name, first name' 
; 
 ? # Address for author 1 
; 
; 
 ? #footnote for author 1 
; 
 
 
'Else, S. O.' # Author 2 
; 
 ? # Address 2 
; 
; 
 ? # footnote 2 
; 
 
 
#============================================================================== 
# 4. TEXT 
 
_publ_section_abstract            #Text of the abstract 
; 
? 
; 
 
_publ_section_comment             #Text of the paper 
; 
? 
; 
 
_publ_section_acknowledgements    # Acknowledgments 
; 
? 
; 
 
_publ_section_figure_captions     #Captions to figures 
; 
? 
; 
 
_publ_section_exptl_refinement 
# see also _refine_ls_hydrogen for refinement keywords. 
; 
 H atoms placed geometrically after each cycle 
; 
 
_publ_section_exptl_prep 
; 
 ? 
; 
 
 
#========================================================================== 
 
_chemical_name_systematic         # IUPAC name, in full 
; 
? 
; 
 
_chemical_melting_point           ? 
 
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' 
_refine_ls_matrix_type            full 
 
# choose from 'heavy, direct, difmap, geom' 
_atom_sites_solution_primary      direct 
 
# _atom_sites_solution_secondary difmap 
_atom_sites_solution_hydrogens    geom 
 
# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' 
_refine_ls_hydrogen_treatment     mixed 
 
#**************************************************************************** 
# General computing 
#============================================================= 
_computing_structure_refinement 
; 
 CRYSTALS (Watkin et al 2003) 
; 
_computing_publication_material 
; 
 CRYSTALS (Watkin et al 2003) 
; 
_computing_molecular_graphics 
; 
 CAMERON (Watkin et al 1996) 
; 
#============================================================= 
 
_cell_length_a                    13.409(5)
_cell_angle_alpha                 90
_cell_length_b                    12.052(5)
_cell_angle_beta                  101.237(5)
_cell_length_c                    20.006(5)
_cell_angle_gamma                 90
_cell_volume                      3171.1(19)
 
_symmetry_cell_setting            'Monoclinic' 
_symmetry_space_group_name_H-M    'P 1 21/n 1 ' 
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 '-x+1/2,y+1/2,-z+1/2'
 'x+1/2,-y+1/2,z+1/2'
 
# choose from: rm (reference molecule of 
# known chirality), ad (anomolous 
# dispersion - ie. Flack param), rmad 
# (both rm and ad), syn (known from 
# synthetic pathway), unk (unknown) 
# or . (not applicable). 
 
_chemical_absolute_configuration  '.' 
 
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
 'C   '    0.0033    0.0016    2.3100   20.8439
    1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
 'H   '    0.0000    0.0000    0.4930   10.5109
    0.3229   26.1257    0.1402    3.1424    0.0408   57.7998    0.0030
'International_Tables_Vol_IV_Table_2.2B'
 'N   '    0.0061    0.0033   12.2126    0.0057
    3.1322    9.8933    2.0125   28.9975    1.1663    0.5826  -11.5290
'International_Tables_Vol_IV_Table_2.2B'
 'O   '    0.0106    0.0060    3.0485   13.2771
    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
'International_Tables_Vol_IV_Table_2.2B'
 'F   '    0.0171    0.0103    3.5392   10.2825
    2.6412    4.2944    1.5170    0.2615    1.0243   26.1476    0.2776
'International_Tables_Vol_IV_Table_2.2B'
 'Co  '    0.3494    0.9721   12.2841    4.2791
    7.3409    0.2784    4.0034   13.5359    2.3488   71.1692    1.0118
'International_Tables_Vol_IV_Table_2.2B'
 
 
_cell_formula_units_Z                    4
_chemical_formula_sum             ' C24 H33 Co3.25 F9 N3 O9 '
_chemical_formula_moiety          ' C24 H33 Co3.25 F9 N3 O9 '
_chemical_compound_source
;
?
;
_chemical_formula_weight            884.79
 
 
_cell_measurement_reflns_used         3077
_cell_measurement_theta_min              1
_cell_measurement_theta_max             20
_cell_measurement_temperature          293
 
_exptl_crystal_description        ' ? ' 
_exptl_crystal_colour             ' ? ' 
_exptl_crystal_size_min           0.00 
_exptl_crystal_size_mid           0.00 
_exptl_crystal_size_max           0.00 
 
_exptl_crystal_density_diffrn     1.853 
_exptl_crystal_density_meas       ? 
# Non-dispersive F(000): 
_exptl_crystal_F_000              1755 
_exptl_absorpt_coefficient_mu     1.911 
 
_diffrn_measurement_device_type 
; 
Nonius Kappa CCD 
; 
_diffrn_radiation_monochromator   graphite 
_computing_data_collection 
; 
 COLLECT (Nonius BV, 1997) 
; 
_computing_data_reduction 
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_computing_cell_refinement 
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_computing_structure_solution 
; 
 SIR97 (Altomare et al, 1999) 
; 
 
_diffrn_measurement_method        ω/2θ 
 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   0.00 
_exptl_absorpt_correction_T_max   0.00 
# Sheldrick geometric definitions 1.00 1.00 
 
 
_diffrn_standards_interval_time   0 
_diffrn_standards_interval_count  0 
_diffrn_standards_number          0 
_diffrn_standards_decay_%         0.00 
 
_diffrn_ambient_temperature        293
_diffrn_reflns_number             5889 
_reflns_number_total              2954 
_diffrn_reflns_av_R_equivalents   0.02 
# Number of reflections with Friedels Law is 2954 
# Number of reflections without Friedels Law is 0 
# Theoretical number of reflections is about 2970 
 
 
_diffrn_reflns_theta_min          2.025 
_diffrn_reflns_theta_max          20.027 
_diffrn_measured_fraction_theta_max 0.993 
 
_diffrn_reflns_theta_full         19.626 
_diffrn_measured_fraction_theta_full 0.997 
 
 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_reflns_limit_h_min               -12 
_reflns_limit_h_max               12 
_reflns_limit_k_min               0 
_reflns_limit_k_max               11 
_reflns_limit_l_min               0 
_reflns_limit_l_max               19 
 
 
_refine_diff_density_min          -0.30 
_refine_diff_density_max          0.49 
 
 
_refine_ls_number_reflns          1499 
_refine_ls_number_restraints      9 
_refine_ls_number_parameters      439 
 
#_refine_ls_R_factor_ref 0.0506 
_refine_ls_wR_factor_ref          0.0507 
_refine_ls_goodness_of_fit_ref    1.2173 
 
#_reflns_number_all 2933 
_refine_ls_R_factor_all           0.1107 
_refine_ls_wR_factor_all          0.0692 
 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors:
_reflns_threshold_expression      I>3.00u(I)
_reflns_number_gt                 1499 
_refine_ls_R_factor_gt            0.0506 
_refine_ls_wR_factor_gt           0.0507 
 
 
_refine_ls_shift/su_max           0.010046 
_refine_ls_structure_factor_coef  F 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.36 1.12 1.27 0.213 0.212 
;
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength           0.71069
 
 
## -------------------REFERENCES ----------------------## 
## Insert your own references - in alphabetic order 
_publ_section_references 
; 
 
 
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., 
Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. and Spagna, R. (1999) 
SIR97: a new tool for crystal structure determination 
and refinement.J. App. Cryst. 32, 115-119 
 
 
Betteridge, P.W., Carruthers, J.R., Cooper, R.I., 
Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. 
 
 
Nonius BV, COLLECT Software, 1997-2001) 
 
 
Otwinowski, Z. & Minor, W. (1996), Processing of X-ray 
Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 
276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. 
 
 
Prince, E. 
Mathematical Techniques in Crystallography 
and Materials Science 
Springer-Verlag, New York, 1982. 
 
 
Watkin D.J. (1994), 
Acta Cryst, A50, 411-437 
 
 
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical 
Crystallography Laboratory, OXFORD, UK. 
; 

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_disorder_assembly
_atom_site_refinement_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.0000 0.0000 0.0000 0.0683 1.0000 Uani S . . . . . 
Co2 Co -0.05201(12) -0.16722(15) -0.11809(7) 0.0846 1.0000 Uani . . . . . . 
Co3 Co 0.09905(12) 0.01468(14) -0.12554(7) 0.0800 1.0000 Uani . . . . . . 
Co4 Co -0.16796(12) -0.17809(16) 0.00534(8) 0.0896 1.0000 Uani . . . . . . 
O1 O 0.1039(6) 0.1690(7) -0.1069(3) 0.0875 1.0000 Uani . . . . . . 
C1 C 0.1332(12) 0.2475(13) -0.1516(7) 0.1288 1.0000 Uani . . . . . . 
O2 O 0.0877(5) -0.1448(7) -0.1271(4) 0.0858 1.0000 Uani . . . . . . 
C2 C 0.1361(10) -0.2104(12) -0.1696(7) 0.1042 1.0000 Uani . . . . . . 
O3 O -0.1866(6) -0.1618(8) -0.0985(4) 0.1033 1.0000 Uani . . . . . . 
C3 C -0.2726(12) -0.1956(18) -0.1447(8) 0.1541 1.0000 Uani . . . . . . 
O10 O -0.1423(5) -0.0117(7) 0.0264(3) 0.0751 1.0000 Uani . . . . . . 
C11 C -0.2290(11) 0.0462(12) -0.0054(6) 0.0942 1.0000 Uani . . . . . . 
C12 C -0.3267(14) -0.021(2) 0.0001(8) 0.1641 1.0000 Uani . . . . . . 
N13 N -0.3148(11) -0.1504(14) 0.0053(5) 0.1045 1.0000 Uani . . . . . . 
C14 C -0.3895(17) -0.214(3) 0.0038(8) 0.1507 1.0000 Uani . . . . . . 
C15 C -0.3775(19) -0.330(3) 0.0074(9) 0.1507 1.0000 Uani . . . . . . 
C16 C -0.285(2) -0.384(2) 0.0083(8) 0.1342 1.0000 Uani . . . . . . 
O17 O -0.1961(9) -0.3445(9) 0.0052(5) 0.1278 1.0000 Uani . . . . . . 
C18 C -0.4968(12) -0.1678(19) 0.0017(10) 0.1804 1.0000 Uani . . . . . . 
C19 C -0.2832(9) -0.5092(12) 0.0106(9) 0.1425 1.0000 Uani D . . . . . 
F20 F -0.2320(10) -0.5390(10) 0.0706(6) 0.1886 1.0000 Uani D . . . . . 
F21 F -0.2409(10) -0.5498(10) -0.0363(6) 0.2106 1.0000 Uani D . . . . . 
F22 F -0.3764(11) -0.5532(11) 0.0061(7) 0.2192 1.0000 Uani D . . . . . 
O30 O -0.0373(5) -0.0006(6) -0.1094(3) 0.0709 1.0000 Uani . . . . . . 
C31 C -0.1045(10) 0.0691(11) -0.1543(6) 0.0893 1.0000 Uani . . . . . . 
C32 C -0.0748(12) 0.0701(13) -0.2237(7) 0.1182 1.0000 Uani . . . . . . 
N33 N 0.0342(9) 0.0412(9) -0.2172(5) 0.0945 1.0000 Uani . . . . . . 
C34 C 0.0784(14) 0.0460(12) -0.2700(7) 0.1086 1.0000 Uani . . . . . . 
C35 C 0.1880(16) 0.0260(12) -0.2609(8) 0.1062 1.0000 Uani . . . . . . 
C36 C 0.2540(13) 0.0183(11) -0.2024(8) 0.1029 1.0000 Uani . . . . . . 
O37 O 0.2329(6) 0.0125(7) -0.1418(4) 0.0927 1.0000 Uani . . . . . . 
C38 C 0.0203(12) 0.0768(14) -0.3389(6) 0.1335 1.0000 Uani . . . . . . 
C39 C -0.3674(5) -0.0001(9) 0.2022(6) 0.1286 1.0000 Uani D . . . . . 
F40 F -0.3849(7) 0.0000(9) 0.2632(5) 0.1693 1.0000 Uani D . . . . . 
F41 F -0.4158(9) -0.0808(12) 0.1682(6) 0.2101 1.0000 Uani D . . . . . 
F42 F -0.3969(8) 0.0933(12) 0.1726(6) 0.1995 1.0000 Uani D . . . . . 
O50 O -0.0184(6) -0.1670(7) -0.0190(3) 0.0794 1.0000 Uani . . . . . . 
C51 C 0.0456(11) -0.2595(14) 0.0012(7) 0.1040 1.0000 Uani . . . . . . 
C52 C 0.0020(11) -0.3592(13) -0.0384(8) 0.1190 1.0000 Uani . . . . . . 
N53 N -0.0427(9) -0.3234(10) -0.1118(6) 0.0981 1.0000 Uani . . . . . . 
C54 C -0.0701(12) -0.398(2) -0.1589(10) 0.1289 1.0000 Uani . . . . . . 
C55 C -0.1045(12) -0.3582(19) -0.2284(10) 0.1220 1.0000 Uani . . . . . . 
C56 C -0.1099(11) -0.2520(19) -0.2503(8) 0.1080 1.0000 Uani . . . . . . 
O57 O -0.0957(7) -0.1663(9) -0.2146(4) 0.1015 1.0000 Uani . . . . . . 
C58 C -0.0606(16) -0.5200(15) -0.1442(10) 0.1639 1.0000 Uani . . . . . . 
C59 C 0.1449(8) 0.2292(11) 0.3274(3) 0.1301 1.0000 Uani D . . . . . 
F60 F 0.0742(9) 0.1681(10) 0.3458(4) 0.1921 1.0000 Uani D . . . . . 
F61 F 0.1569(8) 0.3177(10) 0.3628(5) 0.1868 1.0000 Uani D . . . . . 
F62 F 0.2269(10) 0.1761(13) 0.3363(5) 0.2481 1.0000 Uani D . . . . . 
H181 H -0.5005 -0.0858 -0.0008 0.2238 1.0000 Uiso . . . . . . 
H182 H -0.5488 -0.1987 -0.0391 0.2238 1.0000 Uiso . . . . . . 
H183 H -0.5252 -0.1920 0.0440 0.2238 1.0000 Uiso . . . . . . 
H151 H -0.4429 -0.3757 0.0087 0.1844 1.0000 Uiso . . . . . . 
H111 H -0.2281 0.1238 0.0181 0.1223 1.0000 Uiso . . . . . . 
H112 H -0.2242 0.0632 -0.0543 0.1223 1.0000 Uiso . . . . . . 
H121 H -0.3805 0.0006 -0.0428 0.1927 1.0000 Uiso . . . . . . 
H122 H -0.3538 0.0108 0.0402 0.1927 1.0000 Uiso . . . . . . 
H581 H -0.0423 -0.5358 -0.0954 0.2215 1.0000 Uiso . . . . . . 
H582 H -0.0190 -0.5590 -0.1713 0.2215 1.0000 Uiso . . . . . . 
H583 H -0.1362 -0.5551 -0.1598 0.2215 1.0000 Uiso . . . . . . 
H551 H -0.1247 -0.4202 -0.2668 0.1564 1.0000 Uiso . . . . . . 
H511 H 0.0544 -0.2730 0.0532 0.1283 1.0000 Uiso . . . . . . 
H512 H 0.1185 -0.2435 -0.0060 0.1283 1.0000 Uiso . . . . . . 
H521 H 0.0559 -0.4188 -0.0391 0.1466 1.0000 Uiso . . . . . . 
H522 H -0.0530 -0.3935 -0.0171 0.1466 1.0000 Uiso . . . . . . 
H311 H -0.1783 0.0413 -0.1589 0.1107 1.0000 Uiso . . . . . . 
H312 H -0.1040 0.1473 -0.1349 0.1107 1.0000 Uiso . . . . . . 
H321 H -0.0856 0.1480 -0.2448 0.1484 1.0000 Uiso . . . . . . 
H322 H -0.1184 0.0178 -0.2559 0.1484 1.0000 Uiso . . . . . . 
H381 H -0.0524 0.0910 -0.3378 0.1604 1.0000 Uiso . . . . . . 
H382 H 0.0250 0.0160 -0.3728 0.1604 1.0000 Uiso . . . . . . 
H383 H 0.0497 0.1469 -0.3564 0.1604 1.0000 Uiso . . . . . . 
H351 H 0.2159 0.0131 -0.3047 0.1258 1.0000 Uiso . . . . . . 
H11 H 0.1309 0.3241 -0.1345 0.1611 1.0000 Uiso . . . . . . 
H12 H 0.2035 0.2310 -0.1602 0.1611 1.0000 Uiso . . . . . . 
H13 H 0.0846 0.2428 -0.1984 0.1611 1.0000 Uiso . . . . . . 
H31 H -0.3353 -0.1870 -0.1248 0.1850 1.0000 Uiso . . . . . . 
H32 H -0.2668 -0.2780 -0.1562 0.1850 1.0000 Uiso . . . . . . 
H33 H -0.2817 -0.1534 -0.1886 0.1850 1.0000 Uiso . . . . . . 
H21 H 0.2081 -0.1864 -0.1683 0.1297 1.0000 Uiso . . . . . . 
H22 H 0.0986 -0.2064 -0.2191 0.1297 1.0000 Uiso . . . . . . 
H23 H 0.1370 -0.2914 -0.1558 0.1297 1.0000 Uiso . . . . . . 
_refine_ls_extinction_method 
    'None'
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
Co1 . O50 . 2.055(8)    yes
Co1 . O30 . 2.149(7)    yes
Co1 . O10 . 2.082(7)    yes
Co1 . Co4 . 3.1280(19)    yes
Co1 . Co3 . 3.0664(15)    yes
Co1 . Co2 . 3.0801(18)    yes
Co1 . Co4 2_555 3.1280(19)    yes
Co1 . Co2 2_555 3.0801(18)    yes
Co1 . Co3 2_555 3.0664(15)    yes
Co1 . O50 2_555 2.055(8)    yes
Co1 . O10 2_555 2.082(7)    yes
Co1 . O30 2_555 2.149(7)    yes
Co2 . O57 . 1.906(8)    yes
Co2 . N53 . 1.889(12)    yes
Co2 . O50 . 1.944(7)    yes
Co2 . O30 . 2.022(8)    yes
Co2 . O3 . 1.921(8)    yes
Co2 . O2 . 1.936(7)    yes
Co2 . Co4 . 3.167(2)    yes
Co2 . Co3 . 3.008(2)    yes
Co3 . O37 . 1.886(8)    yes
Co3 . N33 . 1.898(9)    yes
Co3 . O30 . 1.926(7)    yes
Co3 . O2 . 1.928(8)    yes
Co3 . O1 . 1.895(8)    yes
Co3 . Co4 2_555 3.106(2)    yes
Co3 . O10 2_555 1.955(7)    yes
Co4 . O50 . 2.159(7)    yes
Co4 . O17 . 2.041(12)    yes
Co4 . N13 . 1.997(13)    yes
Co4 . O10 . 2.064(8)    yes
Co4 . O3 . 2.053(8)    yes
Co4 . O1 2_555 2.050(7)    yes
O1 . C1 . 1.409(14)    yes
C1 . H13 . 1.032    no
C1 . H12 . 1.010    no
C1 . H11 . 0.987    no
O2 . C2 . 1.409(13)    yes
C2 . H23 . 1.015    no
C2 . H22 . 1.022    no
C2 . H21 . 1.003    no
O3 . C3 . 1.392(15)    yes
C3 . H33 . 1.002    no
C3 . H32 . 1.026    no
C3 . H31 . 1.002    no
O10 . C11 . 1.398(14)    yes
C11 . H112 . 1.014    no
C11 . H111 . 1.046    no
C11 . C12 . 1.56(2)    yes
C12 . H122 . 1.019    no
C12 . H121 . 1.042    no
C12 . N13 . 1.56(2)    yes
N13 . C14 . 1.26(2)    yes
C14 . C18 . 1.54(3)    yes
C14 . C15 . 1.40(3)    yes
C15 . H151 . 1.044    no
C15 . C16 . 1.40(3)    yes
C16 . C19 . 1.51(2)    yes
C16 . O17 . 1.29(2)    yes
C18 . H183 . 1.036    no
C18 . H182 . 1.034    no
C18 . H181 . 0.990    no
C19 . F22 . 1.345(16)    yes
C19 . F21 . 1.284(15)    yes
C19 . F20 . 1.311(15)    yes
O30 . C31 . 1.417(12)    yes
C31 . H312 . 1.020    no
C31 . H311 . 1.031    no
C31 . C32 . 1.518(17)    yes
C32 . H322 . 1.004    no
C32 . H321 . 1.026    no
C32 . N33 . 1.483(16)    yes
N33 . C34 . 1.308(15)    yes
C34 . C38 . 1.493(17)    yes
C34 . C35 . 1.46(2)    yes
C35 . H351 . 1.031    no
C35 . C36 . 1.326(19)    yes
C36 . O37 . 1.298(14)    yes
C36 . C39 2_555 1.535(16)    yes
C38 . H383 . 1.023    no
C38 . H382 . 1.008    no
C38 . H381 . 0.995    no
C39 . F42 . 1.297(13)    yes
C39 . F41 . 1.288(13)    yes
C39 . F40 . 1.288(12)    yes
O50 . C51 . 1.416(15)    yes
C51 . H512 . 1.034    no
C51 . H511 . 1.036    no
C51 . C52 . 1.495(19)    yes
C52 . H522 . 1.009    no
C52 . H521 . 1.020    no
C52 . N53 . 1.535(17)    yes
N53 . C54 . 1.304(18)    yes
C54 . C58 . 1.50(2)    yes
C54 . C55 . 1.46(2)    yes
C55 . H551 . 1.069    no
C55 . C56 . 1.35(2)    yes
C56 . O57 . 1.249(16)    yes
C56 . C59 2_555 1.546(17)    yes
C58 . H583 . 1.087    no
C58 . H582 . 0.972    no
C58 . H581 . 0.977    no
C59 . F62 . 1.254(13)    yes
C59 . F61 . 1.274(14)    yes
C59 . F60 . 1.309(13)    yes
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
O50 . Co1 . O30 . 79.2(3)    yes
O50 . Co1 . O10 . 84.1(3)    yes
O30 . Co1 . O10 . 102.4(2)    yes
O50 . Co1 . Co4 . 43.4(2)    yes
O30 . Co1 . Co4 . 90.36(18)    yes
O10 . Co1 . Co4 . 40.8(2)    yes
O50 . Co1 . Co3 . 87.71(18)    yes
O30 . Co1 . Co3 . 38.53(18)    yes
O10 . Co1 . Co3 . 140.96(18)    yes
Co4 . Co1 . Co3 . 119.82(4)    yes
O50 . Co1 . Co2 . 38.34(18)    yes
O30 . Co1 . Co2 . 40.8(2)    yes
O10 . Co1 . Co2 . 93.9(2)    yes
Co4 . Co1 . Co2 . 61.34(4)    yes
Co3 . Co1 . Co2 . 58.60(4)    yes
O50 . Co1 . Co4 2_555 136.6(2)    yes
O30 . Co1 . Co4 2_555 89.64(18)    yes
O10 . Co1 . Co4 2_555 139.2(2)    yes
Co4 . Co1 . Co4 2_555 179.996    yes
Co3 . Co1 . Co4 2_555 60.18(5)    yes
O50 . Co1 . Co2 2_555 141.66(18)    yes
O30 . Co1 . Co2 2_555 139.2(2)    yes
O10 . Co1 . Co2 2_555 86.1(2)    yes
Co4 . Co1 . Co2 2_555 118.66(4)    yes
Co3 . Co1 . Co2 2_555 121.40(4)    yes
O50 . Co1 . Co3 2_555 92.29(18)    yes
O30 . Co1 . Co3 2_555 141.47(18)    yes
O10 . Co1 . Co3 2_555 39.04(18)    yes
Co4 . Co1 . Co3 2_555 60.18(4)    yes
Co3 . Co1 . Co3 2_555 179.996    yes
O50 . Co1 . O50 2_555 179.994    yes
O30 . Co1 . O50 2_555 100.8(3)    yes
O10 . Co1 . O50 2_555 95.9(3)    yes
Co4 . Co1 . O50 2_555 136.6(2)    yes
Co3 . Co1 . O50 2_555 92.29(18)    yes
O50 . Co1 . O10 2_555 95.9(3)    yes
O30 . Co1 . O10 2_555 77.6(2)    yes
O10 . Co1 . O10 2_555 179.994    yes
Co4 . Co1 . O10 2_555 139.2(2)    yes
Co3 . Co1 . O10 2_555 39.04(18)    yes
O50 . Co1 . O30 2_555 100.8(3)    yes
O30 . Co1 . O30 2_555 179.995    yes
O10 . Co1 . O30 2_555 77.6(2)    yes
Co4 . Co1 . O30 2_555 89.64(19)    yes
Co3 . Co1 . O30 2_555 141.47(18)    yes
Co2 . Co1 . Co4 2_555 118.66(4)    yes
Co2 . Co1 . Co2 2_555 179.996    yes
Co4 2_555 Co1 . Co2 2_555 61.34(4)    yes
Co2 . Co1 . Co3 2_555 121.40(5)    yes
Co4 2_555 Co1 . Co3 2_555 119.82(4)    yes
Co2 2_555 Co1 . Co3 2_555 58.60(5)    yes
Co2 . Co1 . O50 2_555 141.66(18)    yes
Co4 2_555 Co1 . O50 2_555 43.4(2)    yes
Co2 2_555 Co1 . O50 2_555 38.34(18)    yes
Co3 2_555 Co1 . O50 2_555 87.71(18)    yes
Co2 . Co1 . O10 2_555 86.1(2)    yes
Co4 2_555 Co1 . O10 2_555 40.8(2)    yes
Co2 2_555 Co1 . O10 2_555 93.9(2)    yes
Co3 2_555 Co1 . O10 2_555 140.96(18)    yes
O50 2_555 Co1 . O10 2_555 84.1(3)    yes
Co2 . Co1 . O30 2_555 139.2(2)    yes
Co4 2_555 Co1 . O30 2_555 90.36(19)    yes
Co2 2_555 Co1 . O30 2_555 40.8(2)    yes
Co3 2_555 Co1 . O30 2_555 38.53(18)    yes
O50 2_555 Co1 . O30 2_555 79.2(3)    yes
O10 2_555 Co1 . O30 2_555 102.4(2)    yes
O57 . Co2 . N53 . 94.4(5)    yes
O57 . Co2 . O50 . 175.6(3)    yes
N53 . Co2 . O50 . 86.2(5)    yes
O57 . Co2 . O30 . 95.0(4)    yes
N53 . Co2 . O30 . 168.5(4)    yes
O50 . Co2 . O30 . 85.0(3)    yes
O57 . Co2 . O3 . 95.2(3)    yes
N53 . Co2 . O3 . 94.2(4)    yes
O50 . Co2 . O3 . 80.4(3)    yes
O30 . Co2 . O3 . 91.6(3)    yes
O57 . Co2 . O2 . 91.0(3)    yes
N53 . Co2 . O2 . 95.3(4)    yes
O50 . Co2 . O2 . 93.3(3)    yes
O30 . Co2 . O2 . 77.9(3)    yes
O3 . Co2 . O2 . 168.2(4)    yes
O57 . Co2 . Co4 . 133.6(3)    yes
N53 . Co2 . Co4 . 86.7(3)    yes
O50 . Co2 . Co4 . 42.0(2)    yes
O30 . Co2 . Co4 . 91.6(2)    yes
O3 . Co2 . Co4 . 38.6(2)    yes
O57 . Co2 . Co3 . 91.3(3)    yes
N53 . Co2 . Co3 . 133.9(3)    yes
O50 . Co2 . Co3 . 91.4(2)    yes
O30 . Co2 . Co3 . 39.21(19)    yes
O3 . Co2 . Co3 . 130.8(3)    yes
O57 . Co2 . Co1 . 138.8(3)    yes
N53 . Co2 . Co1 . 126.8(4)    yes
O50 . Co2 . Co1 . 41.0(2)    yes
O30 . Co2 . Co1 . 44.01(19)    yes
O3 . Co2 . Co1 . 84.4(3)    yes
O2 . Co2 . Co4 . 135.2(2)    yes
O2 . Co2 . Co3 . 38.8(2)    yes
Co4 . Co2 . Co3 . 120.43(7)    yes
O2 . Co2 . Co1 . 84.3(2)    yes
Co4 . Co2 . Co1 . 60.08(5)    yes
Co3 . Co2 . Co1 . 60.47(4)    yes
O37 . Co3 . N33 . 96.2(4)    yes
O37 . Co3 . O30 . 173.7(3)    yes
N33 . Co3 . O30 . 84.7(4)    yes
O37 . Co3 . O2 . 93.3(3)    yes
N33 . Co3 . O2 . 97.6(4)    yes
O30 . Co3 . O2 . 80.4(3)    yes
O37 . Co3 . O1 . 92.9(3)    yes
N33 . Co3 . O1 . 90.9(4)    yes
O30 . Co3 . O1 . 93.3(3)    yes
O2 . Co3 . O1 . 168.8(3)    yes
O37 . Co3 . Co4 2_555 89.6(2)    yes
N33 . Co3 . Co4 2_555 130.8(3)    yes
O30 . Co3 . Co4 2_555 94.6(2)    yes
O2 . Co3 . Co4 2_555 130.9(2)    yes
O1 . Co3 . Co4 2_555 39.8(2)    yes
O37 . Co3 . O10 2_555 94.1(3)    yes
N33 . Co3 . O10 2_555 166.7(4)    yes
O30 . Co3 . O10 2_555 86.1(3)    yes
O2 . Co3 . O10 2_555 90.3(3)    yes
O1 . Co3 . O10 2_555 80.0(3)    yes
O37 . Co3 . Co1 . 136.0(2)    yes
N33 . Co3 . Co1 . 127.7(4)    yes
O30 . Co3 . Co1 . 44.0(2)    yes
O2 . Co3 . Co1 . 84.8(2)    yes
O1 . Co3 . Co1 . 84.2(2)    yes
O37 . Co3 . Co2 . 132.1(3)    yes
N33 . Co3 . Co2 . 89.1(3)    yes
O30 . Co3 . Co2 . 41.6(2)    yes
O2 . Co3 . Co2 . 39.0(2)    yes
O1 . Co3 . Co2 . 134.7(2)    yes
Co4 2_555 Co3 . O10 2_555 40.7(2)    yes
Co4 2_555 Co3 . Co1 . 60.89(4)    yes
O10 2_555 Co3 . Co1 . 42.1(2)    yes
Co4 2_555 Co3 . Co2 . 121.69(6)    yes
O10 2_555 Co3 . Co2 . 90.3(2)    yes
Co1 . Co3 . Co2 . 60.93(4)    yes
O50 . Co4 . O17 . 103.9(4)    yes
O50 . Co4 . N13 . 161.6(5)    yes
O17 . Co4 . N13 . 89.0(6)    yes
O50 . Co4 . O10 . 82.0(3)    yes
O17 . Co4 . O10 . 168.1(3)    yes
N13 . Co4 . O10 . 87.9(5)    yes
O50 . Co4 . O3 . 72.6(3)    yes
O17 . Co4 . O3 . 96.1(4)    yes
N13 . Co4 . O3 . 93.3(4)    yes
O10 . Co4 . O3 . 95.5(3)    yes
O50 . Co4 . Co2 . 37.08(17)    yes
O17 . Co4 . Co2 . 99.1(3)    yes
N13 . Co4 . Co2 . 128.8(3)    yes
O10 . Co4 . Co2 . 91.80(18)    yes
O3 . Co4 . Co2 . 35.7(2)    yes
O50 . Co4 . Co1 . 40.8(2)    yes
O17 . Co4 . Co1 . 144.0(3)    yes
N13 . Co4 . Co1 . 127.0(5)    yes
O10 . Co4 . Co1 . 41.22(19)    yes
O3 . Co4 . Co1 . 81.1(2)    yes
O50 . Co4 . Co3 2_555 89.2(2)    yes
O17 . Co4 . Co3 2_555 130.6(3)    yes
N13 . Co4 . Co3 2_555 92.3(4)    yes
O10 . Co4 . Co3 2_555 38.12(18)    yes
O3 . Co4 . Co3 2_555 133.0(3)    yes
O50 . Co4 . O1 2_555 89.6(3)    yes
O17 . Co4 . O1 2_555 95.5(4)    yes
N13 . Co4 . O1 2_555 102.4(4)    yes
O10 . Co4 . O1 2_555 74.0(3)    yes
O3 . Co4 . O1 2_555 160.6(3)    yes
Co2 . Co4 . Co1 . 58.59(4)    yes
Co2 . Co4 . Co3 2_555 117.40(7)    yes
Co1 . Co4 . Co3 2_555 58.93(4)    yes
Co2 . Co4 . O1 2_555 126.6(2)    yes
Co1 . Co4 . O1 2_555 80.3(2)    yes
Co3 2_555 Co4 . O1 2_555 36.3(2)    yes
C1 . O1 . Co3 . 122.5(7)    yes
C1 . O1 . Co4 2_555 118.6(8)    yes
Co3 . O1 . Co4 2_555 103.8(4)    yes
H13 . C1 . H12 . 106.174    no
H13 . C1 . H11 . 107.951    no
H12 . C1 . H11 . 109.681    no
H13 . C1 . O1 . 109.514    no
H12 . C1 . O1 . 111.125    no
H11 . C1 . O1 . 112.169    no
C2 . O2 . Co3 . 121.6(7)    yes
C2 . O2 . Co2 . 123.1(7)    yes
Co3 . O2 . Co2 . 102.3(4)    yes
H23 . C2 . H22 . 106.638    no
H23 . C2 . H21 . 108.063    no
H22 . C2 . H21 . 107.498    no
H23 . C2 . O2 . 111.002    no
H22 . C2 . O2 . 111.181    no
H21 . C2 . O2 . 112.213    no
C3 . O3 . Co2 . 123.0(8)    yes
C3 . O3 . Co4 . 124.4(8)    yes
Co2 . O3 . Co4 . 105.6(4)    yes
H33 . C3 . H32 . 107.264    no
H33 . C3 . H31 . 109.097    no
H32 . C3 . H31 . 107.244    no
H33 . C3 . O3 . 112.070    no
H32 . C3 . O3 . 110.115    no
H31 . C3 . O3 . 110.870    no
C11 . O10 . Co3 2_555 121.8(6)    yes
C11 . O10 . Co4 . 107.5(7)    yes
Co3 2_555 O10 . Co4 . 101.2(3)    yes
C11 . O10 . Co1 . 124.9(6)    yes
Co3 2_555 O10 . Co1 . 98.8(3)    yes
Co4 . O10 . Co1 . 98.0(3)    yes
H112 . C11 . H111 . 104.816    no
H112 . C11 . C12 . 112.608    no
H111 . C11 . C12 . 111.665    no
H112 . C11 . O10 . 109.725    no
H111 . C11 . O10 . 107.835    no
C12 . C11 . O10 . 110.0(11)    yes
H122 . C12 . H121 . 104.850    no
H122 . C12 . N13 . 111.924    no
H121 . C12 . N13 . 110.557    no
H122 . C12 . C11 . 106.847    no
H121 . C12 . C11 . 105.359    no
N13 . C12 . C11 . 116.5(14)    yes
C14 . N13 . Co4 . 132.6(15)    yes
C14 . N13 . C12 . 122.4(18)    yes
Co4 . N13 . C12 . 104.7(11)    yes
C18 . C14 . C15 . 118(2)    yes
C18 . C14 . N13 . 121(2)    yes
C15 . C14 . N13 . 122(2)    yes
H151 . C15 . C16 . 119.754    no
H151 . C15 . C14 . 116.231    no
C16 . C15 . C14 . 124(2)    yes
C19 . C16 . O17 . 111(2)    yes
C19 . C16 . C15 . 119(2)    yes
O17 . C16 . C15 . 130(2)    yes
C16 . O17 . Co4 . 122.2(13)    yes
H183 . C18 . H182 . 104.144    no
H183 . C18 . H181 . 107.383    no
H182 . C18 . H181 . 107.545    no
H183 . C18 . C14 . 111.477    no
H182 . C18 . C14 . 111.947    no
H181 . C18 . C14 . 113.772    no
F22 . C19 . F21 . 109.69(14)    yes
F22 . C19 . F20 . 105.5(17)    yes
F21 . C19 . F20 . 109.7(2)    yes
F22 . C19 . C16 . 112.6(14)    yes
F21 . C19 . C16 . 111.4(18)    yes
F20 . C19 . C16 . 107.7(11)    yes
C31 . O30 . Co3 . 110.2(6)    yes
C31 . O30 . Co2 . 119.6(7)    yes
Co3 . O30 . Co2 . 99.2(3)    yes
C31 . O30 . Co1 . 129.6(7)    yes
Co3 . O30 . Co1 . 97.5(3)    yes
Co2 . O30 . Co1 . 95.2(3)    yes
H312 . C31 . H311 . 105.585    no
H312 . C31 . C32 . 110.941    no
H311 . C31 . C32 . 109.942    no
H312 . C31 . O30 . 110.450    no
H311 . C31 . O30 . 110.158    no
C32 . C31 . O30 . 109.7(10)    yes
H322 . C32 . H321 . 107.068    no
H322 . C32 . N33 . 110.502    no
H321 . C32 . N33 . 108.035    no
H322 . C32 . C31 . 110.842    no
H321 . C32 . C31 . 109.943    no
N33 . C32 . C31 . 110.4(10)    yes
C34 . N33 . Co3 . 126.4(10)    yes
C34 . N33 . C32 . 120.8(11)    yes
Co3 . N33 . C32 . 112.5(8)    yes
C38 . C34 . C35 . 119.1(13)    yes
C38 . C34 . N33 . 121.3(14)    yes
C35 . C34 . N33 . 119.6(12)    yes
H351 . C35 . C36 . 116.743    no
H351 . C35 . C34 . 116.153    no
C36 . C35 . C34 . 127.0(13)    yes
O37 . C36 . C35 . 126.7(14)    yes
O37 . C36 . C39 2_555 112.7(12)    yes
C35 . C36 . C39 2_555 120.2(13)    yes
Co3 . O37 . C36 . 123.2(9)    yes
H383 . C38 . H382 . 107.020    no
H383 . C38 . H381 . 108.083    no
H382 . C38 . H381 . 109.230    no
H383 . C38 . C34 . 110.793    no
H382 . C38 . C34 . 110.517    no
H381 . C38 . C34 . 111.076    no
F42 . C39 . F41 . 109.7(2)    yes
F42 . C39 . F40 . 109.6(2)    yes
F41 . C39 . F40 . 109.6(2)    yes
F42 . C39 . C36 2_555 109.8(9)    yes
F41 . C39 . C36 2_555 106.9(10)    yes
F40 . C39 . C36 2_555 111.2(10)    yes
C51 . O50 . Co2 . 107.3(7)    yes
C51 . O50 . Co1 . 132.3(8)    yes
Co2 . O50 . Co1 . 100.7(3)    yes
C51 . O50 . Co4 . 115.1(7)    yes
Co2 . O50 . Co4 . 100.9(3)    yes
Co1 . O50 . Co4 . 95.8(3)    yes
H512 . C51 . H511 . 104.155    no
H512 . C51 . C52 . 111.003    no
H511 . C51 . C52 . 111.180    no
H512 . C51 . O50 . 110.539    no
H511 . C51 . O50 . 110.770    no
C52 . C51 . O50 . 109.1(11)    yes
H522 . C52 . H521 . 107.184    no
H522 . C52 . N53 . 109.725    no
H521 . C52 . N53 . 109.256    no
H522 . C52 . C51 . 110.414    no
H521 . C52 . C51 . 111.570    no
N53 . C52 . C51 . 108.7(11)    yes
C54 . N53 . Co2 . 129.4(13)    yes
C54 . N53 . C52 . 120.0(14)    yes
Co2 . N53 . C52 . 110.6(10)    yes
C58 . C54 . C55 . 120.7(18)    yes
C58 . C54 . N53 . 122.3(18)    yes
C55 . C54 . N53 . 116.9(19)    yes
H551 . C55 . C56 . 116.032    no
H551 . C55 . C54 . 116.306    no
C56 . C55 . C54 . 127.6(15)    yes
O57 . C56 . C55 . 127.2(15)    yes
O57 . C56 . C59 2_555 114.0(16)    yes
C55 . C56 . C59 2_555 118.6(15)    yes
C56 . O57 . Co2 . 123.9(11)    yes
H583 . C58 . H582 . 104.850    no
H583 . C58 . H581 . 104.474    no
H582 . C58 . H581 . 113.861    no
H583 . C58 . C54 . 106.582    no
H582 . C58 . C54 . 113.595    no
H581 . C58 . C54 . 112.442    no
F62 . C59 . F61 . 109.7(2)    yes
F62 . C59 . F60 . 109.7(2)    yes
F61 . C59 . F60 . 109.6(2)    yes
F62 . C59 . C56 2_555 108.6(9)    yes
F61 . C59 . C56 2_555 112.8(12)    yes
F60 . C59 . C56 2_555 106.5(9)    yes
