#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/83/4108337.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4108337
loop_
_publ_author_name
'Liviu F. Chibotaru'
'Liviu Ungur'
'Christophe Aronica'
'Hani Elmoll'
'Guillaume Pilet'
'Dominique Luneau'
_publ_contact_author_address
; 
Chemical Crystallography Laboratory 
9 Parks Road 
OXFORD OX1 3PD 
;
_publ_contact_author_email       david.watkin@chem.ox.ac.uk
_publ_contact_author_fax         '01865 272 699'
_publ_contact_author_name        'David Watkin'
_publ_contact_author_phone       '01865 270 826'
_publ_section_title
;
 Structure, Magnetism, and Theoretical Study of a Mixed-Valence
 CoII3CoIII4 Heptanuclear Wheel: Lack of SMM Behavior despite Negative
 Magnetic Anisotropy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12445
_journal_page_last               12455
_journal_paper_doi               10.1021/ja8029416
_journal_volume                  130
_journal_year                    2008
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C24 H33 Co3.25 F9 N3 O9 '
_chemical_formula_sum            'C24 H33 Co3.25 F9 N3 O9'
_chemical_formula_weight         884.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-02-02
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 101.237(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.409(5)
_cell_length_b                   12.052(5)
_cell_length_c                   20.006(5)
_cell_measurement_reflns_used    3077
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_cell_volume                     3171.1(19)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_solution
; 
 SIR97 (Altomare et al, 1999) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
; 
Nonius Kappa CCD 
;
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5889
_diffrn_reflns_theta_full        19.626
_diffrn_reflns_theta_max         20.027
_diffrn_reflns_theta_min         2.025
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  0.00
_exptl_absorpt_correction_T_min  0.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' ? '
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       ' ? '
_exptl_crystal_F_000             1755
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.2173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         1499
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.010046
_refine_ls_structure_factor_coef F
_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 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0692
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0507
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                1499
_reflns_number_total             2954
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ja8029416_si_001.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C24 H33 Co3.25 F9 N3 O9 '
_cod_database_code               4108337
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
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
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 .
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
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_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
loop_
_geom_bond_atom_site_label_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
