# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
'Maria Celeste Bernini'
;
Department of New Architectures in Materials Chemistry
Institute of Materials Science of Madrid-CSIC. Spain. Facultad de Quimica,
Bioquimica y Farmacia, Universidad Nacional de San Luis, Argentina.
;
'Ana Eva Platero-Prats'
;
Department of New Architectures in Materials Chemistry
Institute of Materials Science of Madrid-CSIC. Spain.
;
'Natalia Snejko'
;
Department of New Architectures in Materials Chemistry
Institute of Materials Science of Madrid-CSIC. Spain.
;
'Enrique Gutierrez-Puebla'
;
Department of New Architectures in Materials Chemistry
Institute of Materials Science of Madrid-CSIC. Spain.
;
;
A.Labrador
;
;
BM16-LLS European Synchrotron Radiation Facility, 6 Rue Jules Horowitz-BP 2208043
Grenoble CEDEX, France.
;
'Regino Saez-Puche'
;
Departamento de Quimica Inorganica, Facultad de Ciencias Quimicas, Universidad
Complutense de Madrid, Ciudad Universitaria s/n, 28040, Madrid, Spain.
;
'Julio Romero de Paz'
;
Departamento de Quimica Inorganica, Facultad de Ciencias Quimicas, Universidad
Complutense de Madrid, Ciudad Universitaria s/n, 28040, Madrid, Spain.
;
'Maria Angeles Monge'
;
Department of New Architectures in Materials Chemistry
Institute of Materials Science of Madrid-CSIC. Spain.
;
_publ_contact_author_address     
;
Department of New Architectures in Materials Chemistry
Institute of Materials Science of Madrid-CSIC. Spain.
;
_publ_contact_author_email       amonge@icmm.csic.es
_publ_contact_author_fax         '34 1 372-0623'
_publ_contact_author_phone       '34 1 334-9025'
#TrackingRef '- compound1a_rietveld.cif'

_publ_contact_author_name        'Maria Angeles Monge'
_publ_section_title              
;
Tuning the magnetic properties of transition metal
MOFs by the metal-oxygen condensation control:
the relation between synthesis temperature,
SBU nuclearity and carboxylate geometry
;

# Attachment '- compound1a_rietveld.cif'

data_compound_1a
_database_code_depnum_ccdc_archive 'CCDC 842411'

_chemical_formula_moiety         'C34 H20 Mn3 F12 O11'
_chemical_formula_sum            'C34 H20 Mn3 F12 O11'
_chemical_formula_weight         997.32
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/C'
_symmetry_space_group_name_Hall  2ybc
_symmetry_Int_Tables_number      14
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
_cell_length_a                   7.316(2)
_cell_length_b                   32.023(5)
_cell_length_c                   16.533(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.91(2)
_cell_angle_gamma                90
_cell_volume                     3816(1)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_special_details            
;?
;
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1980
_exptl_absorpt_coefficient_mu    9.036
_exptl_special_details           
;?
;
_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5405
_diffrn_measurement_method       \q/2\q
_refine_special_details          
;'Rietveld refinement was performed to solve the structure using
the Reflex module of Materials Studio software.'
;
_pd_proc_ls_profile_function     Pseudo-Voig
_pd_proc_ls_prof_R_factor        0.1996
_pd_proc_ls_prof_wR_factor       0.0828

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'local program'
_computing_cell_refinement       'Materials Studio 5.5'
_computing_structure_refinement  'Materials Studio 5.5'
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
C1 C 0.69370 1.02384 0.35680 0.05000 Uiso 1.00
C2 C 0.75100 1.04730 0.28640 0.05000 Uiso 1.00
C3 C 0.83430 1.02596 0.22840 0.05000 Uiso 1.00
C4 C 0.89360 1.04790 0.16540 0.05000 Uiso 1.00
C5 C 0.88250 1.09170 0.16130 0.05000 Uiso 1.00
C6 C 0.80190 1.11274 0.22000 0.05000 Uiso 1.00
C7 C 0.73200 1.09071 0.28130 0.05000 Uiso 1.00
C8 C 0.96580 1.11321 0.09200 0.05000 Uiso 1.00
C9 C 0.92900 1.16117 0.08670 0.05000 Uiso 1.00
C10 C 1.18080 1.10688 0.11180 0.05000 Uiso 1.00
C11 C 0.87800 1.09518 0.00670 0.05000 Uiso 1.00
C12 C 0.97670 1.08775 -0.05650 0.05000 Uiso 1.00
C13 C 0.88650 1.07429 -0.13340 0.05000 Uiso 1.00
C14 C 0.69320 1.06918 -0.14860 0.05000 Uiso 1.00
C15 C 0.59440 1.07600 -0.08530 0.05000 Uiso 1.00
C16 C 0.68490 1.08861 -0.00790 0.05000 Uiso 1.00
C17 C 0.59850 1.05874 -0.23540 0.05000 Uiso 1.00
C18 C 0.03970 0.89734 0.51750 0.05000 Uiso 1.00
C19 C -0.06160 0.86355 0.55430 0.05000 Uiso 1.00
C20 C -0.20180 0.87323 0.59920 0.05000 Uiso 1.00
C21 C -0.30520 0.84153 0.62740 0.05000 Uiso 1.00
C22 C -0.27090 0.79966 0.61060 0.05000 Uiso 1.00
C23 C -0.12830 0.79002 0.56660 0.05000 Uiso 1.00
C24 C -0.02300 0.82167 0.53970 0.05000 Uiso 1.00
C25 C -0.39120 0.76321 0.63410 0.05000 Uiso 1.00
C26 C -0.51110 0.77610 0.69920 0.05000 Uiso 1.00
C27 C -0.52440 0.74990 0.55380 0.05000 Uiso 1.00
C28 C -0.26910 0.72642 0.67310 0.05000 Uiso 1.00
C29 C -0.10130 0.73596 0.72540 0.05000 Uiso 1.00
C30 C 0.00830 0.70435 0.76800 0.05000 Uiso 1.00
C31 C -0.05350 0.66298 0.76080 0.05000 Uiso 1.00
C32 C -0.22000 0.65323 0.70850 0.05000 Uiso 1.00
C33 C -0.32580 0.68470 0.66480 0.05000 Uiso 1.00
C34 C 0.05650 0.62940 0.81060 0.05000 Uiso 1.00
F1 F 1.01780 1.18152 0.15386 0.05000 Uiso 1.00
F2 F 0.74630 1.16933 0.08102 0.05000 Uiso 1.00
F3 F 0.98320 1.17819 0.02122 0.05000 Uiso 1.00
F4 F 1.24640 1.11516 0.19167 0.05000 Uiso 1.00
F5 F 1.27490 1.13156 0.06762 0.05000 Uiso 1.00
F6 F 1.22910 1.06743 0.09837 0.05000 Uiso 1.00
F7 F -0.64950 0.80292 0.66866 0.05000 Uiso 1.00
F8 F -0.40830 0.79466 0.76395 0.05000 Uiso 1.00
F9 F -0.59360 0.74302 0.72791 0.05000 Uiso 1.00
F10 F -0.66660 0.72645 0.56797 0.05000 Uiso 1.00
F11 F -0.43170 0.72834 0.50430 0.05000 Uiso 1.00
F12 F -0.59720 0.78352 0.51114 0.05000 Uiso 1.00
H3 H 0.84990 0.99700 0.23210 0.05000 Uiso 1.00
H4 H 0.94190 1.03330 0.12490 0.05000 Uiso 1.00
H6 H 0.79440 1.14190 0.21850 0.05000 Uiso 1.00
H7 H 0.67280 1.10500 0.31880 0.05000 Uiso 1.00
H10 H 0.56100 0.92250 0.49600 0.05000 Uiso 1.00
H11 H 0.21000 1.00280 0.38600 0.05000 Uiso 1.00
H12 H 1.10520 1.09180 -0.04730 0.05000 Uiso 1.00
H13 H 0.95500 1.06870 -0.17490 0.05000 Uiso 1.00
H15 H 0.46580 1.07210 -0.09470 0.05000 Uiso 1.00
H16 H 0.61710 1.09270 0.03450 0.05000 Uiso 1.00
H20 H -0.22600 0.90110 0.61030 0.05000 Uiso 1.00
H21 H -0.39800 0.84820 0.65760 0.05000 Uiso 1.00
H23 H -0.10410 0.76210 0.55520 0.05000 Uiso 1.00
H24 H 0.07390 0.81490 0.51190 0.05000 Uiso 1.00
H29 H -0.06230 0.76380 0.73180 0.05000 Uiso 1.00
H30 H 0.12190 0.71090 0.80100 0.05000 Uiso 1.00
H32 H -0.26030 0.62550 0.70280 0.05000 Uiso 1.00
H33 H -0.43600 0.67790 0.62960 0.05000 Uiso 1.00
H9A H 0.48600 0.85300 0.36600 0.05000 Uiso 1.00
H9B H 0.65900 0.84330 0.34100 0.05000 Uiso 1.00
Mn1 Mn 0.25237 0.92932 0.39854 0.05000 Uiso 1.00
Mn2 Mn 0.72646 0.92635 0.37486 0.05000 Uiso 1.00
Mn3 Mn 1.00000 1.00000 0.50000 0.05000 Uiso 1.00
Mn4 Mn 0.50000 1.00000 0.50000 0.05000 Uiso 1.00
O1 O 0.56040 1.03535 0.38861 0.05000 Uiso 1.00
O2 O 0.79950 0.99240 0.38344 0.05000 Uiso 1.00
O3 O 0.69760 1.04534 -0.28464 0.05000 Uiso 1.00
O4 O 0.42370 1.06543 -0.25272 0.05000 Uiso 1.00
O5 O -0.05240 0.93134 0.49724 0.05000 Uiso 1.00
O6 O 0.20040 0.89112 0.50357 0.05000 Uiso 1.00
O7 O 0.22950 0.63384 0.83220 0.05000 Uiso 1.00
O8 O -0.02630 0.59687 0.83087 0.05000 Uiso 1.00
O9 O 0.62470 0.85859 0.37610 0.05000 Uiso 1.00
O10 O 0.53280 0.93587 0.45348 0.05000 Uiso 1.00
O11 O 0.21920 0.99233 0.43440 0.05000 Uiso 1.00

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 C2 1.504 . S
C1 O1 1.241 . D
C1 O2 1.300 . S
C2 C3 1.400 . D
C2 C7 1.398 . S
C3 C4 1.386 . S
C3 H3 0.935 . S
C4 C5 1.406 . D
C4 H4 0.934 . S
C5 C6 1.393 . S
C5 C8 1.549 . S
C6 C7 1.402 . D
C6 H6 0.935 . S
C7 H7 0.935 . S
C8 C9 1.559 . S
C8 C10 1.564 . S
C8 C11 1.557 . S
C9 F1 1.353 . S
C9 F2 1.349 . S
C9 F3 1.332 . S
C10 F4 1.351 . S
C10 F5 1.344 . S
C10 F6 1.341 . S
C11 C12 1.389 . S
C11 C16 1.407 . D
C12 C13 1.396 . D
C12 H12 0.935 . S
C13 C14 1.403 . S
C13 H13 0.934 . S
C14 C15 1.388 . D
C14 C17 1.519 . S
C15 C16 1.395 . S
C15 H15 0.935 . S
C16 H16 0.935 . S
C17 O3 1.255 . D
C17 O4 1.280 . S
C18 C19 1.498 . S
C18 O5 1.294 . D
C18 O6 1.252 . S
C19 C20 1.400 . D
C19 C24 1.400 . S
C20 C21 1.393 . S
C20 H20 0.934 . S
C21 C22 1.401 . D
C21 H21 0.934 . S
C22 C23 1.405 . S
C22 C25 1.551 . S
C23 C24 1.392 . D
C23 H23 0.937 . S
C24 H24 0.934 . S
C25 C26 1.557 . S
C25 C27 1.565 . S
C25 C28 1.550 . S
C26 F7 1.357 . S
C26 F8 1.337 . S
C26 F9 1.345 . S
C27 F10 1.336 . S
C27 F11 1.341 . S
C27 F12 1.346 . S
C28 C29 1.408 . D
C28 C33 1.399 . S
C29 C30 1.403 . S
C29 H29 0.936 . S
C30 C31 1.398 . D
C30 H30 0.936 . S
C31 C32 1.402 . S
C31 C34 1.501 . S
C32 C33 1.394 . D
C32 H32 0.935 . S
C33 H33 0.935 . S
C34 O7 1.263 . D
C34 O8 1.278 . S
H10 O10 0.819 . S
H11 O11 0.859 . S
H9A O9 1.016 . S
H9B O9 0.830 . S
Mn1 O6 2.210 . S
Mn1 O10 2.106 . S
Mn1 O11 2.129 . S
Mn1 O3 2.139 3_675 S
Mn1 O7 2.293 4_564 S
Mn2 O2 2.180 . S
Mn2 O9 2.295 . S
Mn2 O10 2.103 . S
Mn2 O4 2.142 3_675 S
Mn2 O8 2.192 4_664 S
O1 Mn4 2.269 . S
O2 Mn3 2.225 . S
O3 Mn1 2.139 3_675 S
O4 Mn2 2.142 3_675 S
O5 Mn3 2.231 1_455 S
O7 Mn1 2.293 4_565 S
O8 Mn2 2.192 4_465 S
O10 Mn4 2.220 . S
O11 Mn3 2.099 1_455 S
O11 Mn4 2.166 . S
Mn3 O11 2.099 1_655 S
Mn3 O11 2.099 3_676 S
Mn3 O2 2.225 3_776 S
Mn3 O5 2.231 1_655 S
Mn3 O5 2.231 3_676 S
Mn4 O10 2.220 3_676 S
Mn4 O11 2.166 3_676 S
Mn4 O1 2.269 3_676 S

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O3 Mn1 O6 162.94 .
O3 Mn1 O7 142.49 .
O3 Mn1 O8 142.93 .
O3 Mn1 O10 88.56 .
O3 Mn1 O11 91.67 .
O6 Mn1 O7 20.53 .
O6 Mn1 O8 20.42 .
O6 Mn1 O10 90.16 .
O6 Mn1 O11 105.22 .
O7 Mn1 O8 8.24 .
O7 Mn1 O10 86.16 .
O7 Mn1 O11 124.91 .
O8 Mn1 O10 94.40 .
O8 Mn1 O11 125.39 .
O10 Mn1 O11 86.26 .
O2 Mn2 O9 173.12 .
Mn4 O1 C1 118.22 .
Mn2 O2 Mn3 106.27 .
Mn2 O2 C1 127.19 .
Mn3 O2 C1 118.30 .
Mn1 O3 C17 42.75 .
Mn1 O6 C18 110.51 .
Mn1 O7 C34 91.32 .
Mn1 O8 C34 22.31 .
O1 C1 O2 123.51 .
O1 C1 C2 121.57 .
O2 C1 C2 114.84 .
C1 C2 C3 119.90 .
C1 C2 C7 120.34 .
C3 C2 C7 119.64 .
C2 C3 C4 119.78 .
C3 C4 C5 121.25 .
C4 C5 C6 118.48 .
C4 C5 C8 116.91 .
C6 C5 C8 124.60 .
C5 C6 C7 120.74 .
C2 C7 C6 119.94 .
C5 C8 C9 113.17 .
C5 C8 C10 107.29 .
C5 C8 C11 110.59 .
C9 C8 C10 107.29 .
C9 C8 C11 105.91 .
C10 C8 C11 112.64 .
F1 C9 F2 107.09 .
F1 C9 F3 107.56 .
F1 C9 C8 111.99 .
F2 C9 F3 107.11 .
F2 C9 C8 110.74 .
F3 C9 C8 112.09 .
F4 C10 F5 106.66 .
F4 C10 F6 106.70 .
F4 C10 C8 110.76 .
F5 C10 F6 106.85 .
F5 C10 C8 113.64 .
F6 C10 C8 111.83 .
C8 C11 C12 123.93 .
C8 C11 C16 117.15 .
C12 C11 C16 118.80 .
C11 C12 C13 120.83 .
C12 C13 C14 120.21 .
C13 C14 C15 119.11 .
C13 C14 C17 118.47 .
C15 C14 C17 122.33 .
C14 C15 C16 120.70 .
C11 C16 C15 120.29 .
O3 C17 O4 125.36 .
O3 C17 C14 117.86 .
O4 C17 C14 116.76 .
O5 C18 O6 123.36 .
O5 C18 C19 116.16 .
O6 C18 C19 120.36 .
C18 C19 C20 120.92 .
C18 C19 C24 119.55 .
C20 C19 C24 119.43 .
C19 C20 C21 120.36 .
C20 C21 C22 120.33 .
C21 C22 C23 119.16 .
C21 C22 C25 122.82 .
C23 C22 C25 117.92 .
C22 C23 C24 120.44 .
C19 C24 C23 120.22 .
C22 C25 C26 112.66 .
C22 C25 C27 106.85 .
C22 C25 C28 111.40 .
C26 C25 C27 108.42 .
C26 C25 C28 105.48 .
C27 C25 C28 112.09 .
F7 C26 F8 107.30 .
F7 C26 F9 106.15 .
F7 C26 C25 112.56 .
F8 C26 F9 106.99 .
F8 C26 C25 111.42 .
F9 C26 C25 112.06 .
F10 C27 F11 107.97 .
F10 C27 F12 106.96 .
F10 C27 C25 113.23 .
F11 C27 F12 106.75 .
F11 C27 C25 110.58 .
F12 C27 C25 111.05 .
C25 C28 C29 118.01 .
C25 C28 C33 123.03 .
C29 C28 C33 118.69 .
C28 C29 C30 120.94 .
C29 C30 C31 119.49 .
C30 C31 C32 119.82 .
C31 C32 C33 120.29 .
C28 C33 C32 120.71 .
O7 C34 O8 120.98 .
Mn2 O9 H9A 119 .
Mn2 O9 H9B 114 .
H9A O9 H9B 101 .
Mn1 O10 H10 114 .
Mn1 O11 H11 96 .

# Attachment '- compound1b_rietveld.cif'

data_compound1brietveld
_database_code_depnum_ccdc_archive 'CCDC 842412'
#TrackingRef '- compound1b_rietveld.cif'

_chemical_formula_moiety         ' C34 H20 Co3 F12 O11'
_chemical_formula_sum            ' C34 H20 Co3 F12 O11'
_chemical_formula_weight         1009.29
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/C'
_symmetry_space_group_name_Hall  2ybc
_symmetry_Int_Tables_number      14
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
_cell_length_a                   7.127(1)
_cell_length_b                   31.803(4)
_cell_length_c                   16.424(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.89(2)
_cell_angle_gamma                90.0000
_cell_volume                     3667.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_special_details            
;?
;
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004
_exptl_absorpt_coefficient_mu    11.625
_exptl_special_details           
;?
;
_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           'Cu K\a'
_diffrn_measurement_method       \q/2\q
_refine_special_details          
;'Rietveld refinement was performed to solve the structure using
the Reflex module of Materials Studio software.'
;
_pd_proc_ls_profile_function     Pseudo-Voig
_pd_proc_ls_prof_R_factor        0.2925
_pd_proc_ls_prof_wR_factor       0.1444

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'local program'
_computing_cell_refinement       'Materials Studio 5.5'
_computing_structure_refinement  'Materials Studio 5.5'

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
C1 C 0.69370 0.02384 1.35680 0.05000 Uiso 1.00
C2 C 0.75100 0.04730 1.28640 0.05000 Uiso 1.00
C3 C 0.83430 0.02596 1.22840 0.05000 Uiso 1.00
C4 C 0.89360 0.04790 1.16540 0.05000 Uiso 1.00
C5 C 0.88250 0.09170 1.16130 0.05000 Uiso 1.00
C6 C 0.80190 0.11274 1.22000 0.05000 Uiso 1.00
C7 C 0.73200 0.09071 1.28130 0.05000 Uiso 1.00
C8 C 0.96580 0.11321 1.09200 0.05000 Uiso 1.00
C9 C 0.92900 0.16117 1.08670 0.05000 Uiso 1.00
C10 C 1.18080 0.10688 1.11180 0.05000 Uiso 1.00
C11 C 0.87800 0.09518 1.00670 0.05000 Uiso 1.00
C12 C 0.68490 0.08861 0.99210 0.05000 Uiso 1.00
C13 C 0.59440 0.07600 0.91470 0.05000 Uiso 1.00
C14 C 0.69320 0.06918 0.85140 0.05000 Uiso 1.00
C15 C 0.88650 0.07429 0.86660 0.05000 Uiso 1.00
C16 C 0.97670 0.08775 0.94350 0.05000 Uiso 1.00
C17 C 0.59850 0.05874 0.76460 0.05000 Uiso 1.00
C18 C -0.03970 0.10266 0.48250 0.05000 Uiso 1.00
C19 C 0.06160 0.13645 0.44570 0.05000 Uiso 1.00
C20 C 0.20180 0.12677 0.40080 0.05000 Uiso 1.00
C21 C 0.30520 0.15847 0.37260 0.05000 Uiso 1.00
C22 C 0.27090 0.20034 0.38940 0.05000 Uiso 1.00
C23 C 0.12830 0.20998 0.43340 0.05000 Uiso 1.00
C24 C 0.02300 0.17833 0.46030 0.05000 Uiso 1.00
C25 C 0.39120 0.23679 0.36590 0.05000 Uiso 1.00
C26 C 0.51110 0.22390 0.30080 0.05000 Uiso 1.00
C27 C 0.52440 0.25010 0.44620 0.05000 Uiso 1.00
C28 C 0.26910 0.27358 0.32690 0.05000 Uiso 1.00
C29 C 0.10130 0.26404 0.27460 0.05000 Uiso 1.00
C30 C -0.00830 0.29565 0.23200 0.05000 Uiso 1.00
C31 C 0.05350 0.33702 0.23920 0.05000 Uiso 1.00
C32 C 0.22000 0.34677 0.29150 0.05000 Uiso 1.00
C33 C 0.32580 0.31530 0.33520 0.05000 Uiso 1.00
C34 C -0.05650 0.37060 0.18940 0.05000 Uiso 1.00
Co1 Co 0.74763 0.07068 0.60146 0.05000 Uiso 1.00
Co2 Co 0.27354 0.07365 0.62514 0.05000 Uiso 1.00
Co3 Co 0.00000 0.00000 0.50000 0.05000 Uiso 1.00
Co4 Co 0.50000 0.00000 0.50000 0.05000 Uiso 1.00
F1 F 1.01780 0.18152 1.15386 0.05000 Uiso 1.00
F2 F 0.74630 0.16933 1.08102 0.05000 Uiso 1.00
F3 F 0.98320 0.17819 1.02122 0.05000 Uiso 1.00
F4 F 1.24640 0.11516 1.19167 0.05000 Uiso 1.00
F5 F 1.27490 0.13156 1.06762 0.05000 Uiso 1.00
F6 F 1.22910 0.06743 1.09837 0.05000 Uiso 1.00
F7 F 0.40830 0.20534 0.23605 0.05000 Uiso 1.00
F8 F 0.64950 0.19708 0.33134 0.05000 Uiso 1.00
F9 F 0.59360 0.25698 0.27209 0.05000 Uiso 1.00
F10 F 0.66660 0.27355 0.43203 0.05000 Uiso 1.00
F11 F 0.43170 0.27166 0.49570 0.05000 Uiso 1.00
F12 F 0.59720 0.21648 0.48886 0.05000 Uiso 1.00
H3 H 0.84990 -0.00300 1.23210 0.05000 Uiso 1.00
H4 H 0.94190 0.03330 1.12490 0.05000 Uiso 1.00
H6 H 0.79440 0.14190 1.21850 0.05000 Uiso 1.00
H7 H 0.67280 0.10500 1.31880 0.05000 Uiso 1.00
H10 H 0.43900 0.07750 0.50400 0.05000 Uiso 1.00
H11 H 0.79000 -0.00280 0.61400 0.05000 Uiso 1.00
H12 H 0.61710 0.09270 1.03450 0.05000 Uiso 1.00
H13 H 0.46580 0.07210 0.90530 0.05000 Uiso 1.00
H15 H 0.95500 0.06870 0.82510 0.05000 Uiso 1.00
H16 H 1.10520 0.09180 0.95270 0.05000 Uiso 1.00
H20 H 0.22600 0.09890 0.38970 0.05000 Uiso 1.00
H21 H 0.39800 0.15180 0.34240 0.05000 Uiso 1.00
H23 H 0.10410 0.23790 0.44480 0.05000 Uiso 1.00
H24 H -0.07390 0.18510 0.48810 0.05000 Uiso 1.00
H29 H 0.06230 0.23620 0.26820 0.05000 Uiso 1.00
H30 H -0.12190 0.28910 0.19900 0.05000 Uiso 1.00
H32 H 0.26030 0.37450 0.29720 0.05000 Uiso 1.00
H33 H 0.43600 0.32210 0.37040 0.05000 Uiso 1.00
H9A H 0.51400 0.14700 0.63400 0.05000 Uiso 1.00
H9B H 0.34100 0.15670 0.65900 0.05000 Uiso 1.00
O1 O 0.56040 0.03535 1.38861 0.05000 Uiso 1.00
O2 O 0.79950 -0.00760 1.38344 0.05000 Uiso 1.00
O3 O 0.69760 0.04534 0.71536 0.05000 Uiso 1.00
O4 O 0.42370 0.06543 0.74728 0.05000 Uiso 1.00
O5 O 0.05240 0.06866 0.50276 0.05000 Uiso 1.00
O6 O -0.20040 0.10888 0.49643 0.05000 Uiso 1.00
O7 O -0.22950 0.36616 0.16780 0.05000 Uiso 1.00
O8 O 0.02630 0.40313 0.16913 0.05000 Uiso 1.00
O9 O 0.37530 0.14141 0.62390 0.05000 Uiso 1.00
O10 O 0.46720 0.06413 0.54652 0.05000 Uiso 1.00
O11 O 0.78080 0.00767 0.56560 0.05000 Uiso 1.00

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 C2 1.491 . S
C1 O1 1.217 . D
C1 O2 1.283 . S
C2 C3 1.384 . D
C2 C7 1.388 . S
C3 C4 1.373 . S
C3 H3 0.928 . S
C4 C5 1.396 . D
C4 H4 0.925 . S
C5 C6 1.377 . S
C5 C8 1.532 . S
C6 C7 1.387 . D
C6 H6 0.929 . S
C7 H7 0.924 . S
C8 C9 1.548 . S
C8 C10 1.524 . S
C8 C11 1.543 . S
C9 F1 1.340 . S
C9 F2 1.315 . S
C9 F3 1.320 . S
C10 F4 1.341 . S
C10 F5 1.326 . S
C10 F6 1.329 . S
C11 C12 1.372 . D
C11 C16 1.371 . S
C12 C13 1.383 . S
C12 H12 0.922 . S
C13 C14 1.369 . D
C13 H13 0.911 . S
C14 C15 1.367 . S
C14 C17 1.506 . S
C15 C16 1.383 . D
C15 H15 0.921 . S
C16 H16 0.911 . S
C17 O3 1.237 . D
C17 O4 1.248 . S
C18 C19 1.480 . S
C18 O5 1.279 . S
C18 O6 1.222 . D
C19 C20 1.375 . D
C19 C24 1.389 . S
C20 C21 1.375 . S
C20 H20 0.927 . S
C21 C22 1.390 . D
C21 H21 0.917 . S
C22 C23 1.379 . S
C22 C25 1.530 . S
C23 C24 1.373 . D
C23 H23 0.930 . S
C24 H24 0.917 . S
C25 C26 1.535 . S
C25 C27 1.546 . S
C25 C28 1.531 . S
C26 F7 1.322 . S
C26 F8 1.335 . S
C26 F9 1.330 . S
C27 F10 1.311 . S
C27 F11 1.324 . S
C27 F12 1.334 . S
C28 C29 1.381 . D
C28 C33 1.387 . S
C29 C30 1.387 . S
C29 H29 0.929 . S
C30 C31 1.386 . D
C30 H30 0.918 . S
C31 C32 1.376 . S
C31 C34 1.485 . S
C32 C33 1.378 . D
C32 H32 0.927 . S
C33 H33 0.918 . S
C34 O7 1.231 . D
C34 O8 1.264 . S
Co1 O3 2.123 . S
Co1 O6 2.193 1_655 S
Co1 O10 2.057 . S
Co1 O11 2.113 . S
Co2 O4 2.121 . S
Co2 O10 2.068 . S
Co2 O2 2.163 3_657 S
Co2 O8 2.147 4 S
H10 O10 0.813 . S
H11 O11 0.854 . S
H9A O9 0.990 . S
H9B O9 0.823 . S
O2 Co3 2.197 1_656 S
O2 Co2 2.163 3_657 S
O5 Co3 2.214 . S
O6 Co1 2.193 1_455 S
O8 Co2 2.147 4_554 S
O10 Co4 2.204 . S
O11 Co3 2.059 1_655 S
O11 Co4 2.118 . S
Co3 O5 2.214 3_556 S
Co3 O2 2.197 1_454 S
Co3 O2 2.197 3_657 S
Co3 O11 2.059 1_455 S
Co3 O11 2.059 3_656 S
Co4 O11 2.118 3_656 S
Co4 O10 2.204 3_656 S

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O3 Co1 O10 92.90 .
O3 Co1 O11 85.95 .
O10 Co1 O11 85.90 .
O4 Co2 O9 90.88 .
O4 Co2 O10 106.86 .
O9 Co2 O10 83.40 .
O10 Co4 O11 82.20 .
Co1 O3 C17 130.28 .
Co2 O4 C17 123.95 .
Co3 O5 C18 138.69 .
Co1 O10 Co2 114.43 .
Co1 O10 Co4 95.33 .
Co2 O10 Co4 118.28 .
Co1 O11 Co4 96.31 .
O1 C1 O2 122.99 .
O1 C1 C2 121.37 .
O2 C1 C2 115.55 .
C1 C2 C3 119.70 .
C1 C2 C7 120.50 .
C3 C2 C7 119.68 .
C2 C3 C4 119.56 .
C3 C4 C5 121.40 .
C4 C5 C6 118.55 .
C4 C5 C8 117.08 .
C6 C5 C8 124.36 .
C5 C6 C7 120.49 .
C2 C7 C6 120.16 .
C5 C8 C9 113.47 .
C5 C8 C10 106.63 .
C5 C8 C11 111.10 .
C9 C8 C10 107.26 .
C9 C8 C11 106.07 .
C10 C8 C11 112.37 .
F1 C9 F2 106.55 .
F1 C9 F3 108.04 .
F1 C9 C8 112.22 .
F2 C9 F3 106.62 .
F2 C9 C8 110.77 .
F3 C9 C8 112.31 .
F4 C10 F5 107.15 .
F4 C10 F6 106.91 .
F4 C10 C8 110.59 .
F5 C10 F6 107.34 .
F5 C10 C8 112.91 .
F6 C10 C8 111.64 .
C8 C11 C12 116.96 .
C8 C11 C16 124.80 .
C12 C11 C16 118.12 .
C11 C12 C13 120.04 .
C12 C13 C14 121.64 .
C13 C14 C15 118.43 .
C13 C14 C17 123.26 .
C15 C14 C17 118.22 .
C14 C15 C16 119.96 .
C11 C16 C15 121.76 .
O3 C17 O4 124.72 .
O3 C17 C14 118.78 .
O4 C17 C14 116.48 .
O5 C18 O6 122.94 .
O5 C18 C19 117.10 .
O6 C18 C19 119.83 .
C18 C19 C20 120.45 .
C18 C19 C24 120.04 .
C20 C19 C24 119.41 .
C19 C20 C21 119.83 .
C20 C21 C22 120.85 .
C21 C22 C23 119.18 .
C21 C22 C25 123.39 .
C23 C22 C25 117.33 .
C22 C23 C24 119.89 .
C19 C24 C23 120.79 .
C22 C25 C26 112.12 .
C22 C25 C27 106.31 .
C22 C25 C28 112.43 .
C26 C25 C27 109.49 .
C26 C25 C28 104.90 .
C27 C25 C28 111.67 .
F7 C26 F8 106.77 .
F7 C26 F9 106.59 .
F7 C26 C25 112.44 .
F8 C26 F9 107.18 .
F8 C26 C25 111.89 .
F9 C26 C25 111.63 .
F10 C27 F11 107.28 .
F10 C27 F12 107.85 .
F10 C27 C25 112.61 .
F11 C27 F12 106.43 .
F11 C27 C25 111.57 .
F12 C27 C25 110.80 .
C25 C28 C29 117.48 .
C25 C28 C33 123.70 .
C29 C28 C33 118.55 .
C28 C29 C30 120.48 .
C29 C30 C31 120.13 .
C30 C31 C32 119.65 .
C30 C31 C34 120.39 .
C32 C31 C34 119.95 .
C31 C32 C33 119.84 .
C28 C33 C32 121.29 .
O7 C34 O8 120.52 .
O7 C34 C31 118.96 .
O8 C34 C31 120.52 .
Co2 O9 H9A 119 .
Co2 O9 H9B 115 .
H9A O9 H9B 101 .
Co1 O10 H10 114 .
Co2 O10 H10 112 .
Co4 O10 H10 102 .
Co1 O11 H11 96 .
Co4 O11 H11 110 .

# Attachment '- compound1c_rietveld.cif'

data_compound1crietveld
_database_code_depnum_ccdc_archive 'CCDC 842413'
#TrackingRef '- compound1c_rietveld.cif'

_chemical_formula_moiety         ' C34 H20 F12 Ni3 O11'
_chemical_formula_sum            'C34 H20 F12 Ni3 O11'
_chemical_formula_weight         1008.57
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/C'
_symmetry_space_group_name_Hall  2ybc
_symmetry_Int_Tables_number      14
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
_cell_length_a                   7.085(2)
_cell_length_b                   31.766(7)
_cell_length_c                   16.404(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.78(4)
_cell_angle_gamma                90
_cell_volume                     3638(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_special_details            
;?
;
_exptl_crystal_density_diffrn    1.8412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    2.932
_exptl_special_details           
;?
;
_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5405
_diffrn_measurement_method       \q/2\q
_refine_special_details          
;'Rietveld refinement was performed to solve the structure using
the Reflex module of Materials Studio software.'
;
_pd_proc_ls_profile_function     Pseudo-Voig
_pd_proc_ls_prof_R_factor        0.2495
_pd_proc_ls_prof_wR_factor       0.1516

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'local program'
_computing_cell_refinement       'Materials Studio 5.5'
_computing_structure_refinement  'Materials Studio 5.5'

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
C1 C 0.69370 1.02384 0.35680 0.05000 Uiso 1.00
C2 C 0.75100 1.04730 0.28640 0.05000 Uiso 1.00
C3 C 0.83430 1.02596 0.22840 0.05000 Uiso 1.00
C4 C 0.89360 1.04790 0.16540 0.05000 Uiso 1.00
C5 C 0.88250 1.09170 0.16130 0.05000 Uiso 1.00
C6 C 0.80190 1.11274 0.22000 0.05000 Uiso 1.00
C7 C 0.73200 1.09071 0.28130 0.05000 Uiso 1.00
C8 C 0.96580 1.11321 0.09200 0.05000 Uiso 1.00
C9 C 0.92900 1.16117 0.08670 0.05000 Uiso 1.00
C10 C 1.18080 1.10688 0.11180 0.05000 Uiso 1.00
C11 C 0.87800 1.09518 0.00670 0.05000 Uiso 1.00
C12 C 0.97670 1.08775 -0.05650 0.05000 Uiso 1.00
C13 C 0.88650 1.07429 -0.13340 0.05000 Uiso 1.00
C14 C 0.69320 1.06918 -0.14860 0.05000 Uiso 1.00
C15 C 0.59440 1.07600 -0.08530 0.05000 Uiso 1.00
C16 C 0.68490 1.08861 -0.00790 0.05000 Uiso 1.00
C17 C 0.59850 1.05874 -0.23540 0.05000 Uiso 1.00
C18 C 0.03970 0.89734 0.51750 0.05000 Uiso 1.00
C19 C -0.06160 0.86355 0.55430 0.05000 Uiso 1.00
C20 C -0.20180 0.87323 0.59920 0.05000 Uiso 1.00
C21 C -0.30520 0.84153 0.62740 0.05000 Uiso 1.00
C22 C -0.27090 0.79966 0.61060 0.05000 Uiso 1.00
C23 C -0.12830 0.79002 0.56660 0.05000 Uiso 1.00
C24 C -0.02300 0.82167 0.53970 0.05000 Uiso 1.00
C25 C -0.39120 0.76321 0.63410 0.05000 Uiso 1.00
C26 C -0.51110 0.77610 0.69920 0.05000 Uiso 1.00
C27 C -0.52440 0.74990 0.55380 0.05000 Uiso 1.00
C28 C -0.26910 0.72642 0.67310 0.05000 Uiso 1.00
C29 C -0.10130 0.73596 0.72540 0.05000 Uiso 1.00
C30 C 0.00830 0.70435 0.76800 0.05000 Uiso 1.00
C31 C -0.05350 0.66298 0.76080 0.05000 Uiso 1.00
C32 C -0.22000 0.65323 0.70850 0.05000 Uiso 1.00
C33 C -0.32580 0.68470 0.66480 0.05000 Uiso 1.00
C34 C 0.05650 0.62940 0.81060 0.05000 Uiso 1.00
F1 F 1.01780 1.18152 0.15386 0.05000 Uiso 1.00
F2 F 0.74630 1.16933 0.08102 0.05000 Uiso 1.00
F3 F 0.98320 1.17819 0.02122 0.05000 Uiso 1.00
F4 F 1.24640 1.11516 0.19167 0.05000 Uiso 1.00
F5 F 1.27490 1.13156 0.06762 0.05000 Uiso 1.00
F6 F 1.22910 1.06743 0.09837 0.05000 Uiso 1.00
F7 F -0.64950 0.80292 0.66866 0.05000 Uiso 1.00
F8 F -0.40830 0.79466 0.76395 0.05000 Uiso 1.00
F9 F -0.59360 0.74302 0.72791 0.05000 Uiso 1.00
F10 F -0.66660 0.72645 0.56797 0.05000 Uiso 1.00
F11 F -0.43170 0.72834 0.50430 0.05000 Uiso 1.00
F12 F -0.59720 0.78352 0.51114 0.05000 Uiso 1.00
H3 H 0.84990 0.99700 0.23210 0.05000 Uiso 1.00
H4 H 0.94190 1.03330 0.12490 0.05000 Uiso 1.00
H6 H 0.79440 1.14190 0.21850 0.05000 Uiso 1.00
H7 H 0.67280 1.10500 0.31880 0.05000 Uiso 1.00
H10 H 0.56100 0.92250 0.49600 0.05000 Uiso 1.00
H11 H 0.21000 1.00280 0.38600 0.05000 Uiso 1.00
H12 H 1.10520 1.09180 -0.04730 0.05000 Uiso 1.00
H13 H 0.95500 1.06870 -0.17490 0.05000 Uiso 1.00
H15 H 0.46580 1.07210 -0.09470 0.05000 Uiso 1.00
H16 H 0.61710 1.09270 0.03450 0.05000 Uiso 1.00
H20 H -0.22600 0.90110 0.61030 0.05000 Uiso 1.00
H21 H -0.39800 0.84820 0.65760 0.05000 Uiso 1.00
H23 H -0.10410 0.76210 0.55520 0.05000 Uiso 1.00
H24 H 0.07390 0.81490 0.51190 0.05000 Uiso 1.00
H29 H -0.06230 0.76380 0.73180 0.05000 Uiso 1.00
H30 H 0.12190 0.71090 0.80100 0.05000 Uiso 1.00
H32 H -0.26030 0.62550 0.70280 0.05000 Uiso 1.00
H33 H -0.43600 0.67790 0.62960 0.05000 Uiso 1.00
H9A H 0.48600 0.85300 0.36600 0.05000 Uiso 1.00
H9B H 0.65900 0.84330 0.34100 0.05000 Uiso 1.00
Ni1 Ni 0.25237 0.92932 0.39854 0.05000 Uiso 1.00
Ni2 Ni 0.72646 0.92635 0.37486 0.05000 Uiso 1.00
Ni3 Ni 1.00000 1.00000 0.50000 0.05000 Uiso 1.00
Ni4 Ni 0.50000 1.00000 0.50000 0.05000 Uiso 1.00
O1 O 0.56040 1.03535 0.38861 0.05000 Uiso 1.00
O2 O 0.79950 0.99240 0.38344 0.05000 Uiso 1.00
O3 O 0.69760 1.04534 -0.28464 0.05000 Uiso 1.00
O4 O 0.42370 1.06543 -0.25272 0.05000 Uiso 1.00
O5 O -0.05240 0.93134 0.49724 0.05000 Uiso 1.00
O6 O 0.20040 0.89112 0.50357 0.05000 Uiso 1.00
O7 O 0.22950 0.63384 0.83220 0.05000 Uiso 1.00
O8 O -0.02630 0.59687 0.83087 0.05000 Uiso 1.00
O9 O 0.62470 0.85859 0.37610 0.05000 Uiso 1.00
O10 O 0.53280 0.93587 0.45348 0.05000 Uiso 1.00
O11 O 0.21920 0.99233 0.43440 0.05000 Uiso 1.00

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 C2 1.488 . S
C1 O1 1.211 . D
C1 O2 1.280 . S
C2 C3 1.380 . D
C2 C7 1.387 . S
C3 C4 1.370 . S
C3 H3 0.927 . S
C4 C5 1.395 . D
C4 H4 0.922 . S
C5 C6 1.374 . S
C5 C8 1.528 . S
C6 C7 1.384 . D
C6 H6 0.928 . S
C7 H7 0.921 . S
C8 C9 1.546 . S
C8 C10 1.516 . S
C8 C11 1.542 . S
C9 F1 1.339 . S
C9 F2 1.308 . S
C9 F3 1.317 . S
C10 F4 1.340 . S
C10 F5 1.322 . S
C10 F6 1.327 . S
C11 C12 1.366 . S
C11 C16 1.364 . D
C12 C13 1.382 . D
C12 H12 0.906 . S
C13 C14 1.360 . S
C13 H13 0.918 . S
C14 C15 1.365 . D
C14 C17 1.504 . S
C15 C16 1.381 . S
C15 H15 0.906 . S
C16 H16 0.919 . S
C17 O3 1.233 . D
C17 O4 1.241 . S
C18 C19 1.476 . S
C18 O5 1.276 . D
C18 O6 1.215 . S
C19 C20 1.368 . D
C19 C24 1.387 . S
C20 C21 1.371 . S
C20 H20 0.926 . S
C21 C22 1.388 . D
C21 H21 0.913 . S
C22 C23 1.372 . S
C22 C25 1.526 . S
C23 C24 1.369 . D
C23 H23 0.928 . S
C24 H24 0.912 . S
C25 C26 1.529 . S
C25 C27 1.543 . S
C25 C28 1.528 . S
C26 F7 1.331 . S
C26 F8 1.320 . S
C26 F9 1.327 . S
C27 F10 1.305 . S
C27 F11 1.319 . S
C27 F12 1.332 . S
C28 C29 1.377 . D
C28 C33 1.385 . S
C29 C30 1.384 . S
C29 H29 0.927 . S
C30 C31 1.384 . D
C30 H30 0.914 . S
C31 C32 1.371 . S
C31 C34 1.482 . S
C32 C33 1.376 . D
C32 H32 0.926 . S
C33 H33 0.915 . S
C34 O7 1.225 . D
C34 O8 1.260 . S
H10 O10 0.812 . S
H11 O11 0.853 . S
H9A O9 0.985 . S
H9B O9 0.821 . S
Ni1 O6 2.189 . S
Ni1 O10 2.048 . S
Ni1 O11 2.111 . S
Ni1 O3 2.119 3_675 S
Ni2 O2 2.160 . S
Ni2 O10 2.059 . S
Ni2 O4 2.119 3_675 S
Ni2 O8 2.136 4_664 S
O2 Ni3 2.193 . S
O3 Ni1 2.119 3_675 S
O4 Ni2 2.119 3_675 S
O5 Ni3 2.212 1_455 S
O8 Ni2 2.136 4_465 S
O10 Ni4 2.201 . S
O11 Ni3 2.049 1_455 S
O11 Ni4 2.109 . S
Ni3 O11 2.049 1_655 S
Ni3 O11 2.049 3_676 S
Ni3 O2 2.193 3_776 S
Ni3 O5 2.212 1_655 S
Ni3 O5 2.212 3_676 S
Ni4 O10 2.201 3_676 S
Ni4 O11 2.109 3_676 S

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O6 Ni1 O10 89.44 .
O6 Ni1 O11 105.35 .
O10 Ni1 O11 85.79 .
O2 Ni2 O9 173.20 .
O2 Ni2 O10 89.67 .
O9 Ni2 O10 83.52 .
O1 Ni4 O10 97.74 .
O1 Ni4 O11 86.35 .
O10 Ni4 O11 82.08 .
Ni4 O1 C1 118.03 .
Ni2 O2 Ni3 106.04 .
Ni2 O2 C1 128.00 .
Ni3 O2 C1 117.82 .
Ni1 O6 C18 110.25 .
Ni1 O10 Ni2 114.17 .
Ni1 O10 Ni4 95.44 .
Ni2 O10 Ni4 118.29 .
Ni1 O11 Ni4 96.41 .
O1 C1 O2 122.88 .
O1 C1 C2 121.27 .
O2 C1 C2 115.76 .
C1 C2 C3 119.62 .
C1 C2 C7 120.56 .
C3 C2 C7 119.70 .
C2 C3 C4 119.47 .
C3 C4 C5 121.45 .
C4 C5 C6 118.58 .
C4 C5 C8 117.14 .
C6 C5 C8 124.26 .
C5 C6 C7 120.40 .
C2 C7 C6 120.24 .
C5 C8 C9 113.56 .
C5 C8 C10 106.40 .
C5 C8 C11 111.21 .
C9 C8 C10 107.25 .
C9 C8 C11 106.08 .
C10 C8 C11 112.40 .
F1 C9 F2 106.50 .
F1 C9 F3 108.16 .
F1 C9 C8 112.24 .
F2 C9 F3 106.43 .
F2 C9 C8 110.78 .
F3 C9 C8 112.39 .
F4 C10 F5 107.22 .
F4 C10 F6 106.93 .
F4 C10 C8 110.64 .
F5 C10 F6 107.49 .
F5 C10 C8 112.69 .
F6 C10 C8 111.57 .
C8 C11 C12 124.98 .
C8 C11 C16 117.01 .
C12 C11 C16 117.89 .
C11 C12 C13 121.97 .
C12 C13 C14 119.99 .
C13 C14 C15 118.20 .
C13 C14 C17 118.25 .
C15 C14 C17 123.45 .
C14 C15 C16 121.84 .
C11 C16 C15 120.06 .
O3 C17 O4 124.51 .
O3 C17 C14 118.96 .
O4 C17 C14 116.50 .
O5 C18 O6 122.87 .
O5 C18 C19 117.33 .
O6 C18 C19 119.67 .
C18 C19 C20 120.31 .
C18 C19 C24 120.20 .
C20 C19 C24 119.40 .
C19 C20 C21 119.67 .
C20 C21 C22 121.01 .
C21 C22 C23 119.18 .
C21 C22 C25 123.56 .
C23 C22 C25 117.16 .
C22 C23 C24 119.73 .
C19 C24 C23 120.96 .
C22 C25 C26 111.95 .
C22 C25 C27 106.21 .
C22 C25 C28 112.66 .
C26 C25 C27 109.74 .
C26 C25 C28 104.75 .
C27 C25 C28 111.62 .
F7 C26 F8 106.71 .
F7 C26 F9 107.44 .
F7 C26 C25 111.70 .
F8 C26 F9 106.51 .
F8 C26 C25 112.67 .
F9 C26 C25 111.49 .
F10 C27 F11 107.06 .
F10 C27 F12 108.03 .
F10 C27 C25 112.52 .
F11 C27 F12 106.36 .
F11 C27 C25 111.79 .
F12 C27 C25 110.79 .
C25 C28 C29 117.40 .
C25 C28 C33 123.82 .
C29 C28 C33 118.51 .
C28 C29 C30 120.41 .
C29 C30 C31 120.24 .
C30 C31 C32 119.61 .
C30 C31 C34 120.48 .
C32 C31 C34 119.89 .
C31 C32 C33 119.78 .
C28 C33 C32 121.39 .
O7 C34 O8 120.39 .
O7 C34 C31 118.90 .
O8 C34 C31 120.71 .
Ni2 O9 H9A 119 .
Ni2 O9 H9B 115 .
H9A O9 H9B 100 .
Ni1 O10 H10 114 .
Ni2 O10 H10 112 .
Ni4 O10 H10 102 .
Ni1 O11 H11 96 .
Ni4 O11 H11 110 .


# Attachment '- Compound3_new_2.cif'

data_data2t
_database_code_depnum_ccdc_archive 'CCDC 842415'
#TrackingRef '- Compound3_new_2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H25 Co2 F18 O12'
_chemical_formula_weight         1289.57

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   19.0301(14)
_cell_length_b                   7.2336(5)
_cell_length_c                   20.5002(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.6290(10)
_cell_angle_gamma                90.00
_cell_volume                     2704.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4506
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      27.05

_exptl_crystal_description       prismatic
_exptl_crystal_colour            grey-purple
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1286
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_T_max  0.8669
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16333
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4666
_reflns_number_gt                3854
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4666
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.026167(18) 0.66838(5) 0.475553(17) 0.03246(15) Uani 1 1 d . . .
F1 F 0.01300(11) 1.1855(3) 0.93186(11) 0.0697(6) Uani 1 1 d . . .
F2 F -0.04455(10) 1.0289(3) 0.84453(11) 0.0715(6) Uani 1 1 d . . .
F3 F 0.02545(10) 1.2508(3) 0.83438(11) 0.0628(5) Uani 1 1 d . . .
F4 F 0.12845(12) 0.7002(3) 0.94869(10) 0.0631(5) Uani 1 1 d . . .
F5 F 0.09970(12) 0.9255(3) 1.00370(9) 0.0701(6) Uani 1 1 d . . .
F6 F 0.01535(10) 0.7658(3) 0.93522(9) 0.0664(6) Uani 1 1 d . . .
F7 F 0.28891(14) 1.5258(3) 0.34551(14) 0.0937(8) Uani 1 1 d . . .
F8 F 0.33012(13) 1.5877(3) 0.26061(15) 0.0909(8) Uani 1 1 d . . .
F9 F 0.37095(12) 1.3526(3) 0.32502(12) 0.0749(6) Uani 1 1 d . . .
H1 H 0.162(3) 0.591(7) 0.465(3) 0.025(12) Uiso 0.50 1 d P . .
O1 O 0.05418(12) 0.7344(3) 0.57299(10) 0.0509(5) Uani 1 1 d . . .
O2 O 0.00526(12) 0.4862(3) 0.60804(10) 0.0536(6) Uani 1 1 d . . .
O3 O 0.42495(11) 1.2263(3) 0.95634(12) 0.0499(5) Uani 1 1 d . . .
O4 O 0.38209(11) 1.4745(3) 0.99580(11) 0.0492(5) Uani 1 1 d . . .
O5 O 0.08632(11) 0.8470(2) 0.43588(10) 0.0405(5) Uani 1 1 d . . .
O6 O 0.18664(14) 0.6816(3) 0.44328(15) 0.0739(8) Uani 1 1 d . . .
C1 C 0.03668(15) 0.6409(4) 0.61749(15) 0.0410(7) Uani 1 1 d . . .
C2 C 0.05268(15) 0.7211(4) 0.68767(14) 0.0374(6) Uani 1 1 d . . .
C3 C 0.03757(16) 0.6204(4) 0.73957(14) 0.0420(7) Uani 1 1 d . . .
H3 H 0.0205 0.4997 0.7314 0.050 Uiso 1 1 calc R . .
C4 C 0.04761(16) 0.6974(4) 0.80324(15) 0.0411(7) Uani 1 1 d . . .
H4 H 0.0364 0.6289 0.8373 0.049 Uiso 1 1 calc R . .
C5 C 0.07426(14) 0.8759(4) 0.81670(14) 0.0353(6) Uani 1 1 d . . .
C6 C 0.09021(16) 0.9751(4) 0.76459(14) 0.0443(7) Uani 1 1 d . . .
H6 H 0.1087 1.0945 0.7730 0.053 Uiso 1 1 calc R . .
C7 C 0.07924(16) 0.9000(4) 0.70108(14) 0.0445(7) Uani 1 1 d . . .
H7 H 0.0896 0.9693 0.6668 0.053 Uiso 1 1 calc R . .
C8 C 0.08413(15) 0.9742(4) 0.88553(14) 0.0382(7) Uani 1 1 d . . .
C9 C 0.15958(14) 1.0698(4) 0.90869(14) 0.0370(6) Uani 1 1 d . . .
C10 C 0.08129(19) 0.8403(5) 0.94338(16) 0.0518(9) Uani 1 1 d . . .
C11 C 0.01924(16) 1.1111(5) 0.87441(17) 0.0508(8) Uani 1 1 d . . .
C12 C 0.16985(17) 1.2437(5) 0.93769(19) 0.0565(9) Uani 1 1 d . . .
H12 H 0.1300 1.3085 0.9438 0.068 Uiso 1 1 calc R . .
C17 C 0.37423(16) 1.3150(4) 0.96889(14) 0.0391(7) Uani 1 1 d . . .
C13 C 0.23907(17) 1.3221(4) 0.9577(2) 0.0570(9) Uani 1 1 d . . .
H17 H 0.2450 1.4393 0.9771 0.068 Uiso 1 1 calc R . .
C18 C 0.14564(15) 0.8269(4) 0.42355(15) 0.0395(7) Uani 1 1 d . . .
C19 C 0.17409(15) 0.9627(4) 0.38406(15) 0.0380(6) Uani 1 1 d . . .
C20 C 0.13342(17) 1.1164(4) 0.35702(17) 0.0503(8) Uani 1 1 d . . .
H20 H 0.0896 1.1398 0.3670 0.060 Uiso 1 1 calc R . .
C21 C 0.15686(17) 1.2356(4) 0.31540(18) 0.0526(8) Uani 1 1 d . . .
H21 H 0.1290 1.3395 0.2980 0.063 Uiso 1 1 calc R . .
C22 C 0.22166(16) 1.2026(4) 0.29902(16) 0.0419(7) Uani 1 1 d . . .
C23 C 0.26396(16) 1.0534(4) 0.32872(16) 0.0461(7) Uani 1 1 d . . .
H23 H 0.3087 1.0327 0.3200 0.055 Uiso 1 1 calc R . .
C24 C 0.24104(16) 0.9342(4) 0.37121(16) 0.0447(7) Uani 1 1 d . . .
H24 H 0.2704 0.8349 0.3912 0.054 Uiso 1 1 calc R . .
C25 C 0.2500 1.3249(5) 0.2500 0.0476(11) Uani 1 2 d S . .
C26 C 0.3109(2) 1.4485(5) 0.2951(2) 0.0660(11) Uani 1 1 d . . .
C16 C 0.22047(15) 0.9761(4) 0.90132(15) 0.0407(7) Uani 1 1 d . . .
H102 H 0.2145 0.8586 0.8821 0.049 Uiso 1 1 calc R . .
C14 C 0.29931(15) 1.2304(4) 0.94933(14) 0.0385(6) Uani 1 1 d . . .
C15 C 0.28958(16) 1.0534(4) 0.92180(14) 0.0402(7) Uani 1 1 d . . .
H101 H 0.3297 0.9869 0.9172 0.048 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0291(2) 0.0392(2) 0.0296(2) -0.00279(15) 0.00921(16) -0.00020(15)
F1 0.0550(12) 0.0909(15) 0.0747(15) -0.0364(12) 0.0370(11) -0.0084(10)
F2 0.0331(10) 0.0823(14) 0.0958(16) -0.0276(12) 0.0134(10) -0.0120(9)
F3 0.0551(11) 0.0598(11) 0.0754(14) -0.0027(11) 0.0216(10) 0.0053(10)
F4 0.0711(13) 0.0651(12) 0.0515(12) 0.0092(9) 0.0149(10) -0.0089(11)
F5 0.0816(14) 0.0988(16) 0.0337(10) -0.0198(10) 0.0225(9) -0.0344(12)
F6 0.0630(13) 0.0924(14) 0.0515(12) -0.0108(11) 0.0288(10) -0.0425(11)
F7 0.0989(18) 0.0747(14) 0.131(2) -0.0558(15) 0.0704(17) -0.0221(13)
F8 0.0982(18) 0.0464(12) 0.151(2) -0.0166(13) 0.0716(17) -0.0272(12)
F9 0.0551(13) 0.0778(14) 0.0945(17) -0.0327(12) 0.0258(12) -0.0138(11)
O1 0.0541(13) 0.0699(14) 0.0297(11) -0.0087(10) 0.0135(10) -0.0034(11)
O2 0.0601(14) 0.0627(14) 0.0368(12) -0.0173(10) 0.0119(10) -0.0092(11)
O3 0.0314(11) 0.0503(12) 0.0674(15) -0.0023(11) 0.0131(10) -0.0048(10)
O4 0.0399(12) 0.0561(13) 0.0540(13) -0.0165(11) 0.0170(10) -0.0204(10)
O5 0.0371(11) 0.0402(11) 0.0480(12) 0.0049(9) 0.0182(9) 0.0034(8)
O6 0.0629(16) 0.0690(16) 0.107(2) 0.0463(15) 0.0510(16) 0.0347(13)
C1 0.0305(15) 0.0544(19) 0.0354(17) -0.0109(14) 0.0054(12) 0.0068(13)
C2 0.0306(14) 0.0458(16) 0.0348(16) -0.0074(12) 0.0079(12) 0.0010(12)
C3 0.0474(17) 0.0378(14) 0.0395(17) -0.0085(12) 0.0103(13) -0.0056(13)
C4 0.0431(17) 0.0475(17) 0.0344(16) -0.0051(12) 0.0138(13) -0.0113(13)
C5 0.0298(14) 0.0452(15) 0.0315(15) -0.0073(12) 0.0100(12) -0.0081(12)
C6 0.0500(18) 0.0447(16) 0.0410(17) -0.0083(13) 0.0175(14) -0.0153(14)
C7 0.0478(18) 0.0552(18) 0.0339(16) -0.0009(13) 0.0173(14) -0.0103(14)
C8 0.0333(15) 0.0473(16) 0.0363(16) -0.0090(12) 0.0139(12) -0.0111(13)
C9 0.0326(15) 0.0453(16) 0.0347(15) -0.0095(12) 0.0124(12) -0.0109(12)
C10 0.052(2) 0.070(2) 0.0366(18) -0.0106(15) 0.0183(15) -0.0232(17)
C11 0.0334(17) 0.064(2) 0.058(2) -0.0198(17) 0.0183(15) -0.0131(15)
C12 0.0345(17) 0.0592(19) 0.081(3) -0.0295(19) 0.0243(17) -0.0073(15)
C17 0.0379(16) 0.0457(17) 0.0329(16) -0.0009(12) 0.0090(12) -0.0089(13)
C13 0.0401(18) 0.0521(19) 0.079(3) -0.0320(17) 0.0166(17) -0.0115(14)
C18 0.0367(16) 0.0456(16) 0.0374(16) 0.0004(12) 0.0125(13) 0.0085(13)
C19 0.0348(15) 0.0395(15) 0.0431(16) 0.0004(12) 0.0163(13) 0.0051(12)
C20 0.0397(17) 0.0515(17) 0.070(2) 0.0130(16) 0.0328(16) 0.0147(14)
C21 0.0464(19) 0.0432(17) 0.079(2) 0.0158(16) 0.0345(17) 0.0168(14)
C22 0.0406(17) 0.0348(14) 0.057(2) -0.0017(13) 0.0245(15) 0.0029(12)
C23 0.0340(16) 0.0515(18) 0.060(2) 0.0025(15) 0.0246(14) 0.0086(13)
C24 0.0381(16) 0.0464(17) 0.0528(19) 0.0053(14) 0.0179(14) 0.0124(13)
C25 0.041(2) 0.038(2) 0.073(3) 0.000 0.030(2) 0.000
C26 0.075(3) 0.0440(18) 0.097(3) -0.0227(19) 0.055(2) -0.0131(18)
C16 0.0392(16) 0.0400(15) 0.0447(17) -0.0132(13) 0.0150(13) -0.0073(13)
C14 0.0325(15) 0.0455(16) 0.0373(16) -0.0046(13) 0.0099(12) -0.0068(13)
C15 0.0345(15) 0.0477(16) 0.0413(16) -0.0083(13) 0.0156(12) -0.0043(13)

_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 O1 1.973(2) . ?
Co1 O2 1.990(2) 3_566 ?
Co1 O3 2.003(2) 4_575 ?
Co1 O5 2.0431(19) . ?
Co1 O4 2.1849(19) 2_546 ?
Co1 Co1 2.9158(7) 3_566 ?
F1 C11 1.331(4) . ?
F2 C11 1.333(3) . ?
F3 C11 1.328(4) . ?
F4 C10 1.337(4) . ?
F5 C10 1.335(3) . ?
F6 C10 1.332(4) . ?
F7 C26 1.343(4) . ?
F8 C26 1.340(4) . ?
F9 C26 1.327(4) . ?
O1 C1 1.255(4) . ?
O2 C1 1.257(4) . ?
O2 Co1 1.990(2) 3_566 ?
O3 C17 1.245(3) . ?
O3 Co1 2.003(2) 4_676 ?
O4 C17 1.269(3) . ?
O4 Co1 2.1849(19) 2_566 ?
O5 C18 1.234(3) . ?
O6 C18 1.302(3) . ?
C1 C2 1.500(4) . ?
C2 C3 1.386(4) . ?
C2 C7 1.388(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.390(4) . ?
C5 C8 1.543(4) . ?
C6 C7 1.371(4) . ?
C8 C9 1.541(4) . ?
C8 C10 1.544(4) . ?
C8 C11 1.548(4) . ?
C9 C12 1.381(4) . ?
C9 C16 1.388(4) . ?
C12 C13 1.384(4) . ?
C17 C14 1.497(4) . ?
C13 C14 1.377(4) . ?
C18 C19 1.471(4) . ?
C19 C20 1.377(4) . ?
C19 C24 1.388(4) . ?
C20 C21 1.374(4) . ?
C21 C22 1.389(4) . ?
C22 C23 1.379(4) . ?
C22 C25 1.547(4) . ?
C23 C24 1.382(4) . ?
C25 C26 1.544(4) . ?
C25 C26 1.544(4) 2 ?
C25 C22 1.547(4) 2 ?
C16 C15 1.379(4) . ?
C14 C15 1.390(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
O1 Co1 O2 159.32(10) . 3_566 ?
O1 Co1 O3 94.19(9) . 4_575 ?
O2 Co1 O3 90.53(9) 3_566 4_575 ?
O1 Co1 O5 103.30(9) . . ?
O2 Co1 O5 94.43(9) 3_566 . ?
O3 Co1 O5 107.35(8) 4_575 . ?
O1 Co1 O4 85.39(9) . 2_546 ?
O2 Co1 O4 83.72(9) 3_566 2_546 ?
O3 Co1 O4 161.18(9) 4_575 2_546 ?
O5 Co1 O4 90.99(8) . 2_546 ?
O1 Co1 Co1 82.77(7) . 3_566 ?
O2 Co1 Co1 77.19(7) 3_566 3_566 ?
O3 Co1 Co1 88.93(6) 4_575 3_566 ?
O5 Co1 Co1 161.91(6) . 3_566 ?
O4 Co1 Co1 72.33(6) 2_546 3_566 ?
C1 O1 Co1 123.7(2) . . ?
C1 O2 Co1 130.2(2) . 3_566 ?
C17 O3 Co1 121.48(19) . 4_676 ?
C17 O4 Co1 133.33(19) . 2_566 ?
C18 O5 Co1 131.05(18) . . ?
O1 C1 O2 125.5(3) . . ?
O1 C1 C2 117.8(3) . . ?
O2 C1 C2 116.7(3) . . ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 120.2(3) . . ?
C7 C2 C1 120.9(3) . . ?
C4 C3 C2 120.7(3) . . ?
C3 C4 C5 120.5(3) . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 C8 123.6(2) . . ?
C6 C5 C8 118.0(2) . . ?
C7 C6 C5 121.2(3) . . ?
C6 C7 C2 120.4(3) . . ?
C9 C8 C5 110.3(2) . . ?
C9 C8 C10 106.2(2) . . ?
C5 C8 C10 113.1(2) . . ?
C9 C8 C11 113.1(2) . . ?
C5 C8 C11 106.1(2) . . ?
C10 C8 C11 108.2(2) . . ?
C12 C9 C16 118.2(2) . . ?
C12 C9 C8 123.1(2) . . ?
C16 C9 C8 118.7(2) . . ?
F6 C10 F5 106.9(2) . . ?
F6 C10 F4 106.8(3) . . ?
F5 C10 F4 106.4(3) . . ?
F6 C10 C8 113.4(3) . . ?
F5 C10 C8 111.4(3) . . ?
F4 C10 C8 111.6(2) . . ?
F3 C11 F1 106.6(3) . . ?
F3 C11 F2 106.6(3) . . ?
F1 C11 F2 106.7(2) . . ?
F3 C11 C8 111.7(2) . . ?
F1 C11 C8 113.4(3) . . ?
F2 C11 C8 111.4(3) . . ?
C9 C12 C13 120.4(3) . . ?
O3 C17 O4 123.8(3) . . ?
O3 C17 C14 118.0(3) . . ?
O4 C17 C14 118.2(3) . . ?
C14 C13 C12 121.4(3) . . ?
O5 C18 O6 122.2(3) . . ?
O5 C18 C19 122.4(2) . . ?
O6 C18 C19 115.3(2) . . ?
C20 C19 C24 119.0(3) . . ?
C20 C19 C18 120.5(2) . . ?
C24 C19 C18 120.5(3) . . ?
C21 C20 C19 120.8(3) . . ?
C20 C21 C22 120.7(3) . . ?
C23 C22 C21 118.3(3) . . ?
C23 C22 C25 117.8(2) . . ?
C21 C22 C25 123.9(3) . . ?
C22 C23 C24 121.1(3) . . ?
C23 C24 C19 119.9(3) . . ?
C26 C25 C26 109.2(4) . 2 ?
C26 C25 C22 112.24(16) . 2 ?
C26 C25 C22 106.49(18) 2 2 ?
C26 C25 C22 106.49(18) . . ?
C26 C25 C22 112.24(17) 2 . ?
C22 C25 C22 110.2(3) 2 . ?
F9 C26 F8 107.9(3) . . ?
F9 C26 F7 106.2(3) . . ?
F8 C26 F7 106.6(3) . . ?
F9 C26 C25 111.9(3) . . ?
F8 C26 C25 113.0(3) . . ?
F7 C26 C25 110.8(3) . . ?
C15 C16 C9 121.5(3) . . ?
C13 C14 C15 118.4(3) . . ?
C13 C14 C17 122.2(3) . . ?
C15 C14 C17 119.4(2) . . ?
C16 C15 C14 120.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.104

data_cbmn3_b_0m
_database_code_depnum_ccdc_archive 'CCDC 842416'
#TrackingRef '- Compound2_new.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H25 F18 Mn2 O12'
_chemical_formula_sum            'C51 H25 F18 Mn2 O12'
_chemical_formula_weight         1281.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   31.9337(15)
_cell_length_b                   7.3362(3)
_cell_length_c                   22.4953(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.275(2)
_cell_angle_gamma                90.00
_cell_volume                     5247.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6181
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      61.86

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2556
_exptl_absorpt_coefficient_mu    5.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1511
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17122
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         62.40
_reflns_number_total             4101
_reflns_number_gt                3290
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4101
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.222835(14) -0.21556(6) 0.250294(19) 0.04091(17) Uani 1 1 d . . .
O5 O 0.17091(6) -0.4069(3) 0.24036(9) 0.0497(5) Uani 1 1 d . . .
O4 O 0.18730(7) 1.0486(3) 0.68385(10) 0.0660(6) Uani 1 1 d . . .
O3 O 0.23505(7) 0.8334(3) 0.68441(10) 0.0636(6) Uani 1 1 d . . .
O1 O 0.20150(8) -0.0511(3) 0.31554(11) 0.0757(7) Uani 1 1 d . . .
O2 O 0.24242(8) 0.1925(4) 0.31583(11) 0.0785(7) Uani 1 1 d . . .
O6 O 0.12344(7) -0.2534(3) 0.18092(12) 0.0731(7) Uani 1 1 d . . .
C8 C 0.09979(8) 0.4937(3) 0.47982(11) 0.0385(6) Uani 1 1 d . . .
C5 C 0.12965(8) 0.3824(4) 0.44374(11) 0.0389(6) Uani 1 1 d . . .
C22 C 0.03809(9) -0.7745(3) 0.23873(14) 0.0448(7) Uani 1 1 d . . .
C6 C 0.16398(10) 0.4719(4) 0.42304(13) 0.0496(8) Uani 1 1 d . . .
C14 C 0.17320(9) 0.7955(4) 0.61927(12) 0.0428(7) Uani 1 1 d . . .
C9 C 0.06882(10) 0.3735(4) 0.51071(14) 0.0498(8) Uani 1 1 d . . .
C4 C 0.12414(10) 0.1994(4) 0.42964(14) 0.0469(8) Uani 1 1 d . . .
C20 C 0.06227(9) -0.5049(4) 0.19183(14) 0.0486(7) Uani 1 1 d . . .
C19 C 0.10230(9) -0.5303(4) 0.21950(12) 0.0438(7) Uani 1 1 d . . .
C24 C 0.11049(10) -0.6853(4) 0.25396(15) 0.0548(8) Uani 1 1 d . . .
C17 C 0.20022(9) 0.8968(4) 0.66593(13) 0.0480(7) Uani 1 1 d . . .
C1 C 0.21147(10) 0.1071(5) 0.33198(14) 0.0560(8) Uani 1 1 d . . .
C18 C 0.13548(10) -0.3930(4) 0.21464(13) 0.0469(7) Uani 1 1 d . . .
C25 C 0.0000 -0.8962(5) 0.2500 0.0469(10) Uani 1 2 d S . .
C21 C 0.03052(10) -0.6245(4) 0.20140(14) 0.0485(7) Uani 1 1 d . . .
C7 C 0.19072(10) 0.3844(4) 0.38799(13) 0.0506(8) Uani 1 1 d . . .
C23 C 0.07871(10) -0.8072(4) 0.26272(15) 0.0546(8) Uani 1 1 d . . .
C2 C 0.18453(9) 0.2009(4) 0.37380(12) 0.0450(7) Uani 1 1 d . . .
C16 C 0.16087(10) 0.5286(4) 0.55879(13) 0.0486(7) Uani 1 1 d . . .
C3 C 0.15120(10) 0.1111(4) 0.39504(13) 0.0487(8) Uani 1 1 d . . .
C12 C 0.11299(11) 0.7757(4) 0.54733(16) 0.0583(9) Uani 1 1 d . . .
C10 C 0.07389(10) 0.6165(4) 0.43422(13) 0.0508(8) Uani 1 1 d . . .
C11 C 0.12482(9) 0.6053(3) 0.52936(12) 0.0403(7) Uani 1 1 d . . .
C13 C 0.13676(11) 0.8688(4) 0.59184(15) 0.0610(9) Uani 1 1 d . . .
C15 C 0.18459(10) 0.6216(4) 0.60297(13) 0.0484(8) Uani 1 1 d . . .
C26 C -0.00892(11) -1.0184(4) 0.19443(18) 0.0662(10) Uani 1 1 d . . .
F1 F 0.09706(6) 0.7500(2) 0.41458(9) 0.0671(5) Uani 1 1 d . . .
F2 F 0.05881(6) 0.5210(2) 0.38635(8) 0.0701(5) Uani 1 1 d . . .
F3 F 0.04085(6) 0.6946(2) 0.45567(9) 0.0690(5) Uani 1 1 d . . .
F4 F 0.04667(6) 0.4704(2) 0.54732(8) 0.0686(5) Uani 1 1 d . . .
F5 F 0.08892(7) 0.2453(2) 0.54447(8) 0.0636(5) Uani 1 1 d . . .
F6 F 0.04086(6) 0.2883(2) 0.47268(8) 0.0647(5) Uani 1 1 d . . .
F7 F -0.03561(7) -1.1550(2) 0.20324(11) 0.0889(7) Uani 1 1 d . . .
F8 F -0.02518(6) -0.9239(3) 0.14753(9) 0.0747(6) Uani 1 1 d . . .
F9 F 0.02652(7) -1.0939(3) 0.17837(11) 0.0937(7) Uani 1 1 d . . .
H1 H 0.1480(14) -0.167(6) 0.1785(18) 0.013(10) Uiso 0.50 1 d P . .
H3 H 0.1461(8) -0.010(4) 0.3824(11) 0.040(7) Uiso 1 1 d . . .
H4 H 0.1030(9) 0.132(4) 0.4418(13) 0.056(9) Uiso 1 1 d . . .
H5 H 0.1704(9) 0.600(4) 0.4313(13) 0.063(9) Uiso 1 1 d . . .
H6 H 0.2154(9) 0.451(4) 0.3730(13) 0.060(9) Uiso 1 1 d . . .
H7 H 0.2085(9) 0.567(4) 0.6221(12) 0.046(8) Uiso 1 1 d . . .
H8 H 0.1280(10) 0.997(4) 0.6004(14) 0.074(10) Uiso 1 1 d . . .
H9 H 0.0533(10) -0.404(5) 0.1670(14) 0.077(11) Uiso 1 1 d . . .
H10 H -0.0006(10) -0.611(4) 0.1823(13) 0.063(9) Uiso 1 1 d . . .
H11 H 0.0844(9) -0.914(4) 0.2851(13) 0.059(9) Uiso 1 1 d . . .
H12 H 0.1418(12) -0.704(5) 0.2693(17) 0.089(12) Uiso 1 1 d . . .
H13 H 0.0897(11) 0.833(4) 0.5252(15) 0.068(10) Uiso 1 1 d . . .
H14 H 0.1688(9) 0.406(4) 0.5490(12) 0.053(8) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0392(3) 0.0371(3) 0.0458(3) 0.0020(2) 0.0000(2) 0.0009(2)
O5 0.0374(11) 0.0491(11) 0.0605(12) 0.0101(10) -0.0074(10) -0.0027(9)
O4 0.0602(14) 0.0547(13) 0.0794(16) -0.0309(12) -0.0143(12) 0.0105(11)
O3 0.0561(14) 0.0693(13) 0.0607(14) -0.0084(12) -0.0199(11) 0.0163(12)
O1 0.0860(19) 0.0685(15) 0.0749(16) -0.0152(13) 0.0204(14) 0.0203(14)
O2 0.0609(16) 0.113(2) 0.0651(15) 0.0008(14) 0.0248(13) 0.0057(15)
O6 0.0492(15) 0.0638(13) 0.103(2) 0.0411(14) -0.0117(14) -0.0076(12)
C8 0.0366(15) 0.0386(14) 0.0400(15) -0.0023(12) 0.0021(13) -0.0027(12)
C5 0.0402(16) 0.0390(15) 0.0377(14) -0.0012(12) 0.0040(13) -0.0039(13)
C22 0.0404(17) 0.0347(15) 0.0577(18) -0.0022(13) -0.0045(15) 0.0025(13)
C6 0.0538(19) 0.0443(17) 0.0514(18) -0.0056(15) 0.0097(15) -0.0127(16)
C14 0.0420(17) 0.0421(16) 0.0424(16) -0.0079(13) -0.0063(14) 0.0059(13)
C9 0.0489(19) 0.0497(17) 0.0518(18) -0.0084(16) 0.0102(16) -0.0025(16)
C4 0.0491(19) 0.0375(17) 0.0555(18) -0.0012(14) 0.0124(16) -0.0078(15)
C20 0.0463(19) 0.0447(17) 0.0536(18) 0.0103(15) -0.0020(15) 0.0050(15)
C19 0.0418(17) 0.0387(15) 0.0501(17) 0.0036(13) -0.0001(14) -0.0022(13)
C24 0.0397(18) 0.0491(18) 0.073(2) 0.0140(16) -0.0083(17) 0.0014(15)
C17 0.0458(18) 0.0514(18) 0.0448(16) -0.0064(14) -0.0060(15) 0.0021(15)
C1 0.0466(19) 0.076(2) 0.0459(18) 0.0032(17) 0.0075(15) 0.0131(19)
C18 0.0514(19) 0.0425(16) 0.0467(17) 0.0047(14) 0.0032(15) 0.0029(15)
C25 0.041(2) 0.033(2) 0.065(3) 0.000 -0.006(2) 0.000
C21 0.0390(17) 0.0467(17) 0.0571(18) 0.0077(15) -0.0095(15) 0.0034(15)
C7 0.0438(18) 0.0610(19) 0.0488(17) -0.0017(15) 0.0138(15) -0.0108(16)
C23 0.0442(19) 0.0448(18) 0.072(2) 0.0170(17) -0.0096(17) 0.0028(15)
C2 0.0411(17) 0.0533(18) 0.0410(16) -0.0014(14) 0.0062(14) 0.0037(15)
C16 0.056(2) 0.0362(15) 0.0514(17) -0.0093(14) -0.0048(15) 0.0073(15)
C3 0.057(2) 0.0391(17) 0.0508(17) -0.0078(14) 0.0083(16) -0.0006(15)
C12 0.052(2) 0.0528(18) 0.066(2) -0.0177(17) -0.0181(18) 0.0166(16)
C10 0.0522(19) 0.0456(17) 0.0520(18) -0.0062(15) -0.0093(16) -0.0042(16)
C11 0.0402(16) 0.0389(15) 0.0409(15) -0.0047(12) -0.0008(13) 0.0022(13)
C13 0.065(2) 0.0443(17) 0.069(2) -0.0200(17) -0.0203(18) 0.0152(17)
C15 0.0484(19) 0.0455(17) 0.0484(17) -0.0054(14) -0.0109(15) 0.0124(15)
C26 0.052(2) 0.0452(18) 0.099(3) -0.0202(19) -0.004(2) 0.0037(17)
F1 0.0709(14) 0.0521(10) 0.0759(13) 0.0189(9) -0.0072(11) -0.0084(10)
F2 0.0800(13) 0.0672(11) 0.0570(11) -0.0078(9) -0.0255(10) -0.0002(10)
F3 0.0515(12) 0.0724(12) 0.0808(13) -0.0063(10) -0.0069(10) 0.0177(10)
F4 0.0658(12) 0.0760(12) 0.0678(11) -0.0158(10) 0.0275(10) -0.0011(10)
F5 0.0743(13) 0.0563(10) 0.0619(11) 0.0117(9) 0.0157(10) -0.0036(10)
F6 0.0524(11) 0.0697(12) 0.0731(12) -0.0154(10) 0.0123(10) -0.0229(9)
F7 0.0795(15) 0.0469(10) 0.1356(19) -0.0253(12) -0.0159(13) -0.0119(11)
F8 0.0742(13) 0.0767(12) 0.0698(12) -0.0219(11) -0.0119(11) 0.0100(11)
F9 0.0690(14) 0.0734(13) 0.137(2) -0.0469(13) -0.0018(13) 0.0205(12)

_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 2.050(2) 4_545 ?
Mn1 O1 2.063(2) . ?
Mn1 O3 2.086(2) 7_556 ?
Mn1 O5 2.1682(19) . ?
Mn1 O4 2.170(2) 6_565 ?
O5 C18 1.227(3) . ?
O4 C17 1.266(3) . ?
O4 Mn1 2.170(2) 6_566 ?
O3 C17 1.241(3) . ?
O3 Mn1 2.086(2) 7_556 ?
O1 C1 1.250(4) . ?
O2 C1 1.252(4) . ?
O2 Mn1 2.050(2) 4 ?
O6 H1 1.01(5) . ?
O6 C18 1.311(3) . ?
C8 C9 1.538(4) . ?
C8 C5 1.542(4) . ?
C8 C11 1.545(4) . ?
C8 C10 1.547(4) . ?
C5 C4 1.387(4) . ?
C5 C6 1.394(4) . ?
C22 C23 1.380(4) . ?
C22 C21 1.392(4) . ?
C22 C25 1.548(4) . ?
C6 C7 1.374(4) . ?
C14 C13 1.376(4) . ?
C14 C15 1.385(4) . ?
C14 C17 1.494(4) . ?
C9 F6 1.334(3) . ?
C9 F5 1.336(3) . ?
C9 F4 1.338(3) . ?
C4 C3 1.377(4) . ?
C20 C21 1.373(4) . ?
C20 C19 1.382(4) . ?
C19 C24 1.387(4) . ?
C19 C18 1.473(4) . ?
C24 C23 1.380(4) . ?
C1 C2 1.499(4) . ?
C25 C26 1.544(4) . ?
C25 C26 1.544(4) 2 ?
C25 C22 1.548(4) 2 ?
C7 C2 1.393(4) . ?
C2 C3 1.374(4) . ?
C16 C15 1.374(4) . ?
C16 C11 1.393(4) . ?
C12 C11 1.378(4) . ?
C12 C13 1.381(4) . ?
C10 F1 1.327(3) . ?
C10 F3 1.330(3) . ?
C10 F2 1.336(3) . ?
C26 F8 1.328(4) . ?
C26 F9 1.339(4) . ?
C26 F7 1.342(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 Mn1 O1 160.84(11) 4_545 . ?
O2 Mn1 O3 91.01(10) 4_545 7_556 ?
O1 Mn1 O3 88.58(9) . 7_556 ?
O2 Mn1 O5 99.91(9) 4_545 . ?
O1 Mn1 O5 98.77(9) . . ?
O3 Mn1 O5 103.99(8) 7_556 . ?
O2 Mn1 O4 88.26(10) 4_545 6_565 ?
O1 Mn1 O4 88.50(9) . 6_565 ?
O3 Mn1 O4 168.92(9) 7_556 6_565 ?
O5 Mn1 O4 87.01(8) . 6_565 ?
C18 O5 Mn1 131.19(19) . . ?
C17 O4 Mn1 123.42(19) . 6_566 ?
C17 O3 Mn1 153.0(2) . 7_556 ?
C1 O1 Mn1 131.4(2) . . ?
C1 O2 Mn1 150.4(2) . 4 ?
H1 O6 C18 109(2) . . ?
C9 C8 C5 112.9(2) . . ?
C9 C8 C11 106.8(2) . . ?
C5 C8 C11 110.9(2) . . ?
C9 C8 C10 107.9(2) . . ?
C5 C8 C10 106.2(2) . . ?
C11 C8 C10 112.3(2) . . ?
C4 C5 C6 117.8(3) . . ?
C4 C5 C8 124.2(2) . . ?
C6 C5 C8 118.0(2) . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 C25 124.1(2) . . ?
C21 C22 C25 117.3(2) . . ?
C7 C6 C5 121.4(3) . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 C17 122.1(2) . . ?
C15 C14 C17 119.7(3) . . ?
F6 C9 F5 107.0(2) . . ?
F6 C9 F4 106.4(2) . . ?
F5 C9 F4 106.1(2) . . ?
F6 C9 C8 113.5(2) . . ?
F5 C9 C8 111.4(2) . . ?
F4 C9 C8 111.8(2) . . ?
C3 C4 C5 120.8(3) . . ?
C21 C20 C19 120.6(3) . . ?
C20 C19 C24 118.8(3) . . ?
C20 C19 C18 121.0(3) . . ?
C24 C19 C18 120.1(3) . . ?
C23 C24 C19 120.5(3) . . ?
O3 C17 O4 122.1(3) . . ?
O3 C17 C14 119.4(3) . . ?
O4 C17 C14 118.5(3) . . ?
O1 C1 O2 124.4(3) . . ?
O1 C1 C2 117.8(3) . . ?
O2 C1 C2 117.8(3) . . ?
O5 C18 O6 123.1(3) . . ?
O5 C18 C19 123.2(3) . . ?
O6 C18 C19 113.7(3) . . ?
C26 C25 C26 109.0(4) . 2 ?
C26 C25 C22 112.24(16) . 2 ?
C26 C25 C22 106.95(17) 2 2 ?
C26 C25 C22 106.95(17) . . ?
C26 C25 C22 112.24(16) 2 . ?
C22 C25 C22 109.6(3) 2 . ?
C20 C21 C22 120.7(3) . . ?
C6 C7 C2 120.0(3) . . ?
C22 C23 C24 120.6(3) . . ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 120.4(3) . . ?
C7 C2 C1 120.7(3) . . ?
C15 C16 C11 121.3(3) . . ?
C2 C3 C4 121.1(3) . . ?
C11 C12 C13 121.0(3) . . ?
F1 C10 F3 106.7(2) . . ?
F1 C10 F2 106.8(2) . . ?
F3 C10 F2 106.2(2) . . ?
F1 C10 C8 111.7(2) . . ?
F3 C10 C8 113.9(2) . . ?
F2 C10 C8 111.1(2) . . ?
C12 C11 C16 117.6(3) . . ?
C12 C11 C8 123.7(3) . . ?
C16 C11 C8 118.6(2) . . ?
C14 C13 C12 121.2(3) . . ?
C16 C15 C14 120.5(3) . . ?
F8 C26 F9 106.3(3) . . ?
F8 C26 F7 107.4(3) . . ?
F9 C26 F7 107.2(2) . . ?
F8 C26 C25 111.7(2) . . ?
F9 C26 C25 111.2(2) . . ?
F7 C26 C25 112.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        62.40
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.056