#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:16:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179102 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306498.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_4306498
loop_
_publ_author_name
'Haitao Zhang'
'Bo Li'
'Jinyu Sun'
'Rodolphe Clérac'
'Evgeny V. Dikarev'
_publ_section_title
;
Fluorinated β-Diketonates of the First Row Divalent Transition Metals: New
Approach to the Synthesis of Unsolvated Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10046
_journal_page_last               10052
_journal_paper_doi               10.1021/ic801320p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
;
 Co3 (C F3 C O C H C O C F3)6
;
_chemical_formula_sum            'C30 H6 Co3 F36 O12'
_chemical_formula_weight         1419.14
_chemical_melting_point          ?
_chemical_name_systematic
; 
 hexa(hexafluoroacetylacetonate)-tricobalt(II,II,II) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.2010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6557(15)
_cell_length_b                   16.2242(14)
_cell_length_c                   16.9102(15)
_cell_measurement_reflns_used    6694
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.51
_cell_volume                     4382.9(7)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-93 (sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide ω exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36232
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  0.9007
_exptl_absorpt_correction_T_min  0.7904
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2748
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         10200
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²+2.8602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                7210
_reflns_number_total             10200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801320p_si_001_4.cif
_cod_data_source_block           Co3(CF3COCHCOCF3)6_(3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4306498
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.34803(3) 0.99217(3) 0.15528(3) 0.02866(11) Uani 1 1 d . . .
Co2 Co 0.26516(2) 0.97646(2) 0.27561(3) 0.02311(10) Uani 1 1 d . . .
Co3 Co 0.18461(2) 0.96779(3) 0.39758(3) 0.02529(10) Uani 1 1 d . . .
O1 O 0.43655(13) 0.91901(13) 0.14641(14) 0.0309(5) Uani 1 1 d . . .
O2 O 0.41528(13) 1.09017(12) 0.16441(14) 0.0303(5) Uani 1 1 d . . .
O3 O 0.27571(14) 0.97573(14) 0.02557(14) 0.0333(5) Uani 1 1 d . . .
O4 O 0.27775(12) 0.90383(12) 0.17834(13) 0.0262(4) Uani 1 1 d . A .
O5 O 0.39342(13) 0.98181(12) 0.31175(13) 0.0256(4) Uani 1 1 d . . .
O6 O 0.29046(13) 0.90777(12) 0.38552(13) 0.0268(5) Uani 1 1 d . . .
O7 O 0.26071(13) 1.06456(12) 0.18800(13) 0.0275(5) Uani 1 1 d . . .
O8 O 0.25663(13) 1.06959(12) 0.35624(13) 0.0263(4) Uani 1 1 d . . .
O9 O 0.14398(12) 0.95926(13) 0.26543(13) 0.0269(5) Uani 1 1 d . . .
O10 O 0.11477(13) 0.86272(13) 0.38830(13) 0.0286(5) Uani 1 1 d . . .
O11 O 0.23237(12) 0.98462(12) 0.52447(13) 0.0264(4) Uani 1 1 d . . .
O12 O 0.08822(13) 1.04298(13) 0.38002(13) 0.0303(5) Uani 1 1 d . . .
C1 C 0.5494(2) 0.8773(2) 0.1180(2) 0.0323(7) Uani 1 1 d . . .
F1 F 0.62145(11) 0.90470(12) 0.11943(14) 0.0433(5) Uani 1 1 d . . .
F2 F 0.50504(12) 0.84539(12) 0.03876(12) 0.0392(5) Uani 1 1 d . . .
F3 F 0.56786(12) 0.81630(11) 0.17558(13) 0.0406(5) Uani 1 1 d . . .
C2 C 0.49896(19) 0.94546(19) 0.13637(19) 0.0267(6) Uani 1 1 d . . .
C3 C 0.5245(2) 1.0266(2) 0.1387(2) 0.0278(7) Uani 1 1 d . . .
H3 H 0.573(2) 1.0380(19) 0.134(2) 0.028(8) Uiso 1 1 d . . .
C4 C 0.48268(19) 1.09199(19) 0.15450(19) 0.0281(7) Uani 1 1 d . . .
C5 C 0.5183(2) 1.1787(2) 0.1631(2) 0.0360(8) Uani 1 1 d . . .
F4 F 0.53996(15) 1.20797(13) 0.24344(14) 0.0557(6) Uani 1 1 d . . .
F5 F 0.46245(14) 1.23008(12) 0.10744(15) 0.0496(5) Uani 1 1 d . . .
F6 F 0.58613(12) 1.18215(12) 0.14686(13) 0.0435(5) Uani 1 1 d . . .
C6 C 0.2017(2) 0.9088(2) -0.1083(2) 0.0414(8) Uani 1 1 d . . .
F7 F 0.16420(15) 0.83753(16) -0.14182(13) 0.0607(7) Uani 1 1 d . . .
F8 F 0.26367(13) 0.91840(13) -0.13196(13) 0.0467(5) Uani 1 1 d . . .
F9 F 0.14783(16) 0.96978(17) -0.14380(14) 0.0686(8) Uani 1 1 d . . .
C7 C 0.2358(2) 0.9120(2) -0.0078(2) 0.0324(7) Uani 1 1 d . . .
C8 C 0.2188(2) 0.8454(2) 0.0360(2) 0.0296(7) Uani 1 1 d . A .
H8 H 0.190(2) 0.805(2) 0.008(2) 0.039(10) Uiso 1 1 d . . .
C9 C 0.23853(17) 0.84592(18) 0.1228(2) 0.0251(6) Uani 1 1 d . . .
C10 C 0.21272(19) 0.77403(19) 0.1639(2) 0.0296(7) Uani 1 1 d D A 1
F10 F 0.1482(4) 0.7939(3) 0.1821(5) 0.0190(12) Uiso 0.40 1 d PD A 1
F11 F 0.2757(3) 0.7517(3) 0.2405(3) 0.0246(11) Uiso 0.40 1 d PD A 1
F12 F 0.1903(5) 0.7065(4) 0.1114(5) 0.0212(14) Uiso 0.40 1 d PD A 1
F10X F 0.1303(4) 0.7890(5) 0.1516(5) 0.039(2) Uiso 0.30 1 d PD A 2
F11X F 0.2536(5) 0.7734(5) 0.2533(5) 0.051(2) Uiso 0.30 1 d PD A 2
F12X F 0.2153(5) 0.7022(4) 0.1373(5) 0.041(2) Uiso 0.30 1 d PD A 2
F10Y F 0.1731(5) 0.7963(5) 0.2082(5) 0.040(3) Uiso 0.30 1 d PD A 3
F11Y F 0.2840(4) 0.7360(4) 0.2180(5) 0.038(2) Uiso 0.30 1 d PD A 3
F12Y F 0.1696(5) 0.7174(5) 0.1006(5) 0.039(3) Uiso 0.30 1 d PD A 3
C11 C 0.53801(19) 0.95104(19) 0.3810(2) 0.0294(7) Uani 1 1 d . . .
F13 F 0.59464(11) 0.94431(13) 0.46311(12) 0.0422(5) Uani 1 1 d . . .
F14 F 0.54905(12) 1.02329(12) 0.35133(14) 0.0439(5) Uani 1 1 d . . .
F15 F 0.55311(12) 0.89254(12) 0.33494(13) 0.0424(5) Uani 1 1 d . . .
C12 C 0.44844(18) 0.94198(17) 0.37335(19) 0.0239(6) Uani 1 1 d . . .
C13 C 0.4376(2) 0.88976(18) 0.4331(2) 0.0261(6) Uani 1 1 d . . .
H13 H 0.484(2) 0.8660(19) 0.477(2) 0.028(8) Uiso 1 1 d . . .
C14 C 0.36142(19) 0.87620(18) 0.43547(19) 0.0253(6) Uani 1 1 d . . .
C15 C 0.3582(2) 0.81317(19) 0.5018(2) 0.0299(7) Uani 1 1 d . . .
F16 F 0.33799(12) 0.73947(10) 0.46290(12) 0.0365(4) Uani 1 1 d . . .
F17 F 0.30088(13) 0.83280(11) 0.52970(13) 0.0406(5) Uani 1 1 d . . .
F18 F 0.43144(12) 0.80559(12) 0.57099(12) 0.0423(5) Uani 1 1 d . . .
C16 C 0.2428(2) 1.1949(2) 0.1151(2) 0.0361(8) Uani 1 1 d . . .
F19 F 0.16990(16) 1.23302(16) 0.08284(15) 0.0701(8) Uani 1 1 d . . .
F20 F 0.24705(13) 1.14968(12) 0.05222(12) 0.0408(5) Uani 1 1 d . . .
F21 F 0.30296(17) 1.25102(13) 0.13826(15) 0.0617(7) Uani 1 1 d . . .
C17 C 0.25100(19) 1.14206(19) 0.1940(2) 0.0287(7) Uani 1 1 d . . .
C18 C 0.2462(2) 1.1838(2) 0.2631(2) 0.0299(7) Uani 1 1 d . . .
H18 H 0.2387(19) 1.242(2) 0.257(2) 0.032(9) Uiso 1 1 d . . .
C19 C 0.24997(18) 1.14564(19) 0.33868(19) 0.0262(6) Uani 1 1 d . . .
C20 C 0.2493(2) 1.2031(2) 0.4102(2) 0.0321(7) Uani 1 1 d . . .
F22 F 0.32414(15) 1.23781(15) 0.45066(15) 0.0628(7) Uani 1 1 d . . .
F23 F 0.23475(16) 1.16400(13) 0.46987(14) 0.0549(6) Uani 1 1 d . . .
F24 F 0.19503(18) 1.26297(16) 0.37867(14) 0.0785(9) Uani 1 1 d . . .
C21 C 0.0363(2) 0.9676(2) 0.1225(2) 0.0326(7) Uani 1 1 d . . .
F25 F -0.03637(13) 0.93425(14) 0.06863(12) 0.0514(6) Uani 1 1 d . . .
F26 F 0.09069(12) 0.95489(13) 0.08827(12) 0.0453(5) Uani 1 1 d . . .
F27 F 0.02504(14) 1.04816(13) 0.12265(14) 0.0520(6) Uani 1 1 d . . .
C22 C 0.06943(18) 0.93350(19) 0.21477(19) 0.0274(7) Uani 1 1 d . . .
C23 C 0.0213(2) 0.8815(2) 0.2379(2) 0.0295(7) Uani 1 1 d . . .
H23 H -0.0269(19) 0.8670(18) 0.2004(19) 0.017(8) Uiso 1 1 d . . .
C24 C 0.05051(19) 0.84578(19) 0.3224(2) 0.0280(7) Uani 1 1 d . . .
C25 C -0.0056(2) 0.7779(2) 0.3330(2) 0.0325(7) Uani 1 1 d . . .
F28 F -0.07745(11) 0.81235(12) 0.32631(13) 0.0421(5) Uani 1 1 d . . .
F29 F 0.02958(12) 0.74059(12) 0.40962(13) 0.0417(5) Uani 1 1 d . . .
F30 F -0.02589(13) 0.72074(12) 0.27062(13) 0.0434(5) Uani 1 1 d . . .
C26 C 0.24424(19) 1.01750(19) 0.6643(2) 0.0279(7) Uani 1 1 d . . .
F31 F 0.19901(14) 1.03691(18) 0.70689(13) 0.0659(8) Uani 1 1 d . . .
F32 F 0.30579(14) 1.07137(14) 0.68744(13) 0.0562(6) Uani 1 1 d . . .
F33 F 0.27894(15) 0.94557(13) 0.69321(13) 0.0572(6) Uani 1 1 d . . .
C27 C 0.19447(18) 1.01827(18) 0.56487(19) 0.0248(6) Uani 1 1 d . . .
C28 C 0.11708(19) 1.0573(2) 0.5303(2) 0.0278(7) Uani 1 1 d . . .
H28 H 0.1023(19) 1.0804(19) 0.566(2) 0.024(8) Uiso 1 1 d . . .
C29 C 0.07188(18) 1.06919(19) 0.4410(2) 0.0270(6) Uani 1 1 d . . .
C30 C -0.0054(2) 1.1251(2) 0.4110(2) 0.0374(8) Uani 1 1 d . . .
F34 F -0.03745(12) 1.12826(14) 0.46963(13) 0.0472(5) Uani 1 1 d . . .
F35 F -0.06524(13) 1.09983(17) 0.33690(14) 0.0661(7) Uani 1 1 d . . .
F36 F 0.01546(14) 1.20177(14) 0.40023(16) 0.0589(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Co1 O1 91.19(8) . . ?
O2 Co1 O3 105.91(9) . . ?
O1 Co1 O3 89.61(9) . . ?
O2 Co1 O4 163.17(9) . . ?
O1 Co1 O4 98.88(8) . . ?
O3 Co1 O4 87.73(8) . . ?
O2 Co1 O7 90.75(8) . . ?
O1 Co1 O7 170.26(8) . . ?
O3 Co1 O7 99.03(8) . . ?
O4 Co1 O7 77.13(8) . . ?
O2 Co1 O5 93.61(8) . . ?
O1 Co1 O5 97.69(8) . . ?
O3 Co1 O5 159.04(8) . . ?
O4 Co1 O5 71.79(7) . . ?
O7 Co1 O5 72.66(7) . . ?
O2 Co1 Co2 118.35(6) . . ?
O1 Co1 Co2 128.40(6) . . ?
O3 Co1 Co2 117.41(6) . . ?
O4 Co1 Co2 45.06(6) . . ?
O7 Co1 Co2 43.09(5) . . ?
O5 Co1 Co2 43.81(5) . . ?
O7 Co2 O6 165.69(8) . . ?
O7 Co2 O5 83.36(8) . . ?
O6 Co2 O5 88.08(8) . . ?
O7 Co2 O8 88.62(8) . . ?
O6 Co2 O8 81.33(8) . . ?
O5 Co2 O8 98.65(8) . . ?
O7 Co2 O9 108.22(8) . . ?
O6 Co2 O9 79.75(8) . . ?
O5 Co2 O9 167.74(8) . . ?
O8 Co2 O9 78.12(8) . . ?
O7 Co2 O4 79.00(8) . . ?
O6 Co2 O4 110.43(8) . . ?
O5 Co2 O4 77.86(8) . . ?
O8 Co2 O4 167.41(8) . . ?
O9 Co2 O4 107.75(8) . . ?
O7 Co2 Co3 131.15(6) . . ?
O6 Co2 Co3 47.66(6) . . ?
O5 Co2 Co3 125.58(6) . . ?
O8 Co2 Co3 52.37(6) . . ?
O9 Co2 Co3 43.44(6) . . ?
O4 Co2 Co3 139.14(6) . . ?
O7 Co2 Co1 47.25(6) . . ?
O6 Co2 Co1 133.30(6) . . ?
O5 Co2 Co1 53.68(6) . . ?
O8 Co2 Co1 125.32(6) . . ?
O9 Co2 Co1 137.55(6) . . ?
O4 Co2 Co1 43.15(5) . . ?
Co3 Co2 Co1 177.691(19) . . ?
O11 Co3 O12 91.12(8) . . ?
O11 Co3 O9 173.91(8) . . ?
O12 Co3 O9 89.93(8) . . ?
O11 Co3 O10 99.34(8) . . ?
O12 Co3 O10 92.81(8) . . ?
O9 Co3 O10 86.61(8) . . ?
O11 Co3 O6 100.20(8) . . ?
O12 Co3 O6 163.18(8) . . ?
O9 Co3 O6 77.53(8) . . ?
O10 Co3 O6 97.53(8) . . ?
O11 Co3 O8 101.03(8) . . ?
O12 Co3 O8 93.47(8) . . ?
O9 Co3 O8 72.91(7) . . ?
O10 Co3 O8 158.54(8) . . ?
O6 Co3 O8 72.29(7) . . ?
O11 Co3 Co2 130.09(6) . . ?
O12 Co3 Co2 119.67(6) . . ?
O9 Co3 Co2 44.81(6) . . ?
O10 Co3 Co2 115.65(6) . . ?
O6 Co3 Co2 43.63(5) . . ?
O8 Co3 Co2 44.25(5) . . ?
C2 O1 Co1 124.0(2) . . ?
C4 O2 Co1 125.52(19) . . ?
C7 O3 Co1 125.0(2) . . ?
C9 O4 Co1 123.37(18) . . ?
C9 O4 Co2 139.99(18) . . ?
Co1 O4 Co2 91.79(8) . . ?
C12 O5 Co2 125.55(18) . . ?
C12 O5 Co1 136.01(18) . . ?
Co2 O5 Co1 82.50(7) . . ?
C14 O6 Co2 126.15(18) . . ?
C14 O6 Co3 138.47(18) . . ?
Co2 O6 Co3 88.71(8) . . ?
C17 O7 Co2 126.68(19) . . ?
C17 O7 Co1 132.88(19) . . ?
Co2 O7 Co1 89.67(8) . . ?
C19 O8 Co2 125.47(19) . . ?
C19 O8 Co3 138.08(18) . . ?
Co2 O8 Co3 83.38(7) . . ?
C22 O9 Co3 122.02(18) . . ?
C22 O9 Co2 144.38(19) . . ?
Co3 O9 Co2 91.75(8) . . ?
C24 O10 Co3 122.7(2) . . ?
C27 O11 Co3 124.79(19) . . ?
C29 O12 Co3 124.0(2) . . ?
F3 C1 F2 107.6(3) . . ?
F3 C1 F1 107.4(3) . . ?
F2 C1 F1 107.1(2) . . ?
F3 C1 C2 111.8(2) . . ?
F2 C1 C2 109.9(3) . . ?
F1 C1 C2 112.8(3) . . ?
O1 C2 C3 127.8(3) . . ?
O1 C2 C1 113.5(3) . . ?
C3 C2 C1 118.7(3) . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3 117(2) . . ?
C2 C3 H3 120(2) . . ?
O2 C4 C3 128.0(3) . . ?
O2 C4 C5 112.4(3) . . ?
C3 C4 C5 119.6(3) . . ?
F5 C5 F4 107.6(3) . . ?
F5 C5 F6 106.7(3) . . ?
F4 C5 F6 107.5(3) . . ?
F5 C5 C4 111.1(3) . . ?
F4 C5 C4 110.8(3) . . ?
F6 C5 C4 112.9(3) . . ?
F8 C6 F9 107.5(3) . . ?
F8 C6 F7 107.4(3) . . ?
F9 C6 F7 108.9(3) . . ?
F8 C6 C7 110.1(3) . . ?
F9 C6 C7 109.9(3) . . ?
F7 C6 C7 112.9(3) . . ?
O3 C7 C8 127.1(3) . . ?
O3 C7 C6 114.1(3) . . ?
C8 C7 C6 118.7(3) . . ?
C9 C8 C7 123.3(3) . . ?
C9 C8 H8 116(2) . . ?
C7 C8 H8 121(2) . . ?
O4 C9 C8 126.7(3) . . ?
O4 C9 C10 113.3(2) . . ?
C8 C9 C10 120.0(3) . . ?
F10 C10 F11 106.1(5) . . ?
F10 C10 F12 107.7(5) . . ?
F11 C10 F12 107.7(5) . . ?
F10 C10 C9 111.7(3) . . ?
F11 C10 C9 111.0(3) . . ?
F12 C10 C9 112.3(4) . . ?
F14 C11 F15 108.2(3) . . ?
F14 C11 F13 107.7(3) . . ?
F15 C11 F13 107.8(3) . . ?
F14 C11 C12 111.4(2) . . ?
F15 C11 C12 109.8(2) . . ?
F13 C11 C12 111.7(2) . . ?
O5 C12 C13 128.1(3) . . ?
O5 C12 C11 115.1(2) . . ?
C13 C12 C11 116.8(3) . . ?
C14 C13 C12 123.6(3) . . ?
C14 C13 H13 117.1(19) . . ?
C12 C13 H13 119.0(19) . . ?
O6 C14 C13 127.5(3) . . ?
O6 C14 C15 114.6(3) . . ?
C13 C14 C15 117.8(3) . . ?
F17 C15 F18 108.2(3) . . ?
F17 C15 F16 107.8(3) . . ?
F18 C15 F16 107.8(2) . . ?
F17 C15 C14 111.8(2) . . ?
F18 C15 C14 112.3(3) . . ?
F16 C15 C14 108.7(2) . . ?
F19 C16 F20 107.9(3) . . ?
F19 C16 F21 108.6(3) . . ?
F20 C16 F21 107.8(3) . . ?
F19 C16 C17 109.6(3) . . ?
F20 C16 C17 111.8(3) . . ?
F21 C16 C17 111.0(3) . . ?
O7 C17 C18 127.3(3) . . ?
O7 C17 C16 116.4(3) . . ?
C18 C17 C16 116.2(3) . . ?
C17 C18 C19 124.0(3) . . ?
C17 C18 H18 116(2) . . ?
C19 C18 H18 120(2) . . ?
O8 C19 C18 127.8(3) . . ?
O8 C19 C20 116.1(3) . . ?
C18 C19 C20 116.1(3) . . ?
F23 C20 F24 109.0(3) . . ?
F23 C20 F22 106.8(3) . . ?
F24 C20 F22 106.9(3) . . ?
F23 C20 C19 112.6(3) . . ?
F24 C20 C19 112.3(3) . . ?
F22 C20 C19 108.9(3) . . ?
F27 C21 F25 107.5(3) . . ?
F27 C21 F26 106.9(3) . . ?
F25 C21 F26 107.6(3) . . ?
F27 C21 C22 110.5(3) . . ?
F25 C21 C22 113.1(3) . . ?
F26 C21 C22 110.9(3) . . ?
O9 C22 C23 126.1(3) . . ?
O9 C22 C21 113.6(3) . . ?
C23 C22 C21 120.3(3) . . ?
C22 C23 C24 122.5(3) . . ?
C22 C23 H23 120(2) . . ?
C24 C23 H23 117(2) . . ?
O10 C24 C23 128.1(3) . . ?
O10 C24 C25 116.2(3) . . ?
C23 C24 C25 115.7(3) . . ?
F29 C25 F30 108.3(3) . . ?
F29 C25 F28 107.8(2) . . ?
F30 C25 F28 107.2(3) . . ?
F29 C25 C24 112.6(3) . . ?
F30 C25 C24 111.9(2) . . ?
F28 C25 C24 108.8(3) . . ?
F33 C26 F32 106.5(3) . . ?
F33 C26 F31 107.7(3) . . ?
F32 C26 F31 107.1(3) . . ?
F33 C26 C27 112.1(3) . . ?
F32 C26 C27 109.7(2) . . ?
F31 C26 C27 113.5(3) . . ?
O11 C27 C28 128.4(3) . . ?
O11 C27 C26 113.7(3) . . ?
C28 C27 C26 117.9(3) . . ?
C29 C28 C27 121.9(3) . . ?
C29 C28 H28 121(2) . . ?
C27 C28 H28 117(2) . . ?
O12 C29 C28 128.2(3) . . ?
O12 C29 C30 114.3(3) . . ?
C28 C29 C30 117.4(3) . . ?
F35 C30 F36 108.6(3) . . ?
F35 C30 F34 107.3(3) . . ?
F36 C30 F34 107.2(3) . . ?
F35 C30 C29 111.8(3) . . ?
F36 C30 C29 109.8(3) . . ?
F34 C30 C29 112.1(3) . . ?
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 O2 1.951(2) . ?
Co1 O1 2.018(2) . ?
Co1 O3 2.032(2) . ?
Co1 O4 2.039(2) . ?
Co1 O7 2.188(2) . ?
Co1 O5 2.422(2) . ?
Co1 Co2 2.9802(6) . ?
Co2 O7 2.036(2) . ?
Co2 O6 2.047(2) . ?
Co2 O5 2.081(2) . ?
Co2 O8 2.083(2) . ?
Co2 O9 2.091(2) . ?
Co2 O4 2.110(2) . ?
Co2 Co3 2.9655(6) . ?
Co3 O11 1.962(2) . ?
Co3 O12 2.010(2) . ?
Co3 O9 2.040(2) . ?
Co3 O10 2.070(2) . ?
Co3 O6 2.193(2) . ?
Co3 O8 2.364(2) . ?
O1 C2 1.259(3) . ?
O2 C4 1.271(3) . ?
O3 C7 1.243(4) . ?
O4 C9 1.300(3) . ?
O5 C12 1.259(3) . ?
O6 C14 1.282(3) . ?
O7 C17 1.279(4) . ?
O8 C19 1.263(3) . ?
O9 C22 1.296(4) . ?
O10 C24 1.236(3) . ?
O11 C27 1.266(3) . ?
O12 C29 1.257(3) . ?
C1 F3 1.328(4) . ?
C1 F2 1.335(3) . ?
C1 F1 1.338(3) . ?
C1 C2 1.532(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.91(3) . ?
C4 C5 1.522(4) . ?
C5 F5 1.328(4) . ?
C5 F4 1.332(4) . ?
C5 F6 1.339(4) . ?
C6 F8 1.325(4) . ?
C6 F9 1.326(4) . ?
C6 F7 1.332(4) . ?
C6 C7 1.543(5) . ?
C7 C8 1.412(5) . ?
C8 C9 1.358(4) . ?
C8 H8 0.85(4) . ?
C9 C10 1.523(4) . ?
C10 F10 1.340(6) . ?
C10 F11 1.349(5) . ?
C10 F12 1.358(6) . ?
C11 F14 1.322(3) . ?
C11 F15 1.325(4) . ?
C11 F13 1.326(4) . ?
C11 C12 1.538(4) . ?
C12 C13 1.393(4) . ?
C13 C14 1.381(4) . ?
C13 H13 0.93(3) . ?
C14 C15 1.536(4) . ?
C15 F17 1.324(3) . ?
C15 F18 1.330(4) . ?
C15 F16 1.338(3) . ?
C16 F19 1.319(4) . ?
C16 F20 1.320(4) . ?
C16 F21 1.325(4) . ?
C16 C17 1.540(4) . ?
C17 C18 1.385(4) . ?
C18 C19 1.395(4) . ?
C18 H18 0.95(3) . ?
C19 C20 1.532(4) . ?
C20 F23 1.306(4) . ?
C20 F24 1.308(4) . ?
C20 F22 1.327(4) . ?
C21 F27 1.322(4) . ?
C21 F25 1.332(4) . ?
C21 F26 1.332(3) . ?
C21 C22 1.518(4) . ?
C22 C23 1.367(4) . ?
C23 C24 1.420(4) . ?
C23 H23 0.85(3) . ?
C24 C25 1.543(4) . ?
C25 F29 1.320(4) . ?
C25 F30 1.334(3) . ?
C25 F28 1.346(4) . ?
C26 F33 1.312(4) . ?
C26 F32 1.317(4) . ?
C26 F31 1.321(3) . ?
C26 C27 1.530(4) . ?
C27 C28 1.389(4) . ?
C28 C29 1.388(4) . ?
C28 H28 0.85(3) . ?
C29 C30 1.534(4) . ?
C30 F35 1.314(4) . ?
C30 F36 1.331(4) . ?
C30 F34 1.336(4) . ?
