#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:28:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179112 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307476.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_4307476
loop_
_publ_author_name
'James Britten'
'Nigel G. R. Hearns'
'Kathryn E. Preuss'
'John F. Richardson'
'Sofi Bin-Salamon'
_publ_contact_author_address
;
Department of Chemistry
University of Guelph
Guelph, Ontario N1G 2W1, Canada
;
_publ_contact_author_email       kpreuss@uoguelph.ca
_publ_contact_author_fax         '001 519 766-1499'
_publ_contact_author_name        'Professor Dr. Kathryn E. Preuss'
_publ_contact_author_phone       '001 519 824-4120 x56711'
_publ_section_title
;
Mn(II) and Cu(II) Complexes of a Dithiadiazolyl Radical Ligand:
Monomer/Dimer Equilibria in Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3934
_journal_page_last               3945
_journal_paper_doi               10.1021/ic0619456
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C16 H6 F12 Mn N3 O4 S2'
_chemical_formula_sum            'C16 H6 F12 Mn N3 O4 S2'
_chemical_formula_weight         651.32
_chemical_name_systematic
; 
[4-(2-pyridyl)-1,2,4,5-dithiadiazolyl]-bis(hexafluoroacetylacetonate)
manganese(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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.190(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.663(16)
_cell_length_b                   17.815(17)
_cell_length_c                   17.467(17)
_cell_measurement_temperature    100(2)
_cell_volume                     4653(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.1540
_diffrn_reflns_av_sigmaI/netI    0.1737
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38769
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            bright-red
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.00056(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         9592
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1868
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0666P)²+9.2061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1901
_reflns_number_gt                4746
_reflns_number_total             9592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0619456-file001_2.cif
_cod_data_source_block           2
_cod_database_code               4307476
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
Mn2 Mn -0.00926(8) 0.73740(6) 0.01769(7) 0.0242(3) Uani 1 1 d . . .
S21 S -0.10053(14) 0.55546(10) -0.03167(13) 0.0307(5) Uani 1 1 d . . .
S22 S -0.20484(14) 0.52451(10) -0.14839(13) 0.0316(5) Uani 1 1 d . . .
F27 F 0.1122(4) 0.5753(3) 0.2565(3) 0.0637(17) Uani 1 1 d . . .
F28 F -0.0281(4) 0.5575(3) 0.2189(4) 0.0745(18) Uani 1 1 d . . .
F29 F 0.0474(4) 0.6234(3) 0.3279(3) 0.0676(17) Uani 1 1 d . . .
F210 F -0.1609(5) 0.8820(4) 0.1579(4) 0.090(2) Uani 1 1 d . . .
F211 F -0.0381(7) 0.9344(3) 0.1748(5) 0.132(4) Uani 1 1 d . . .
F212 F -0.0439(3) 0.8759(3) 0.2784(3) 0.0539(14) Uani 1 1 d . . .
O21 O 0.0884(3) 0.6779(3) -0.0078(3) 0.0311(13) Uani 1 1 d . . .
O22 O 0.0806(4) 0.8293(3) 0.0343(3) 0.0346(13) Uani 1 1 d . . .
O23 O 0.0118(3) 0.6620(3) 0.1204(3) 0.0291(12) Uani 1 1 d . . .
O24 O -0.0588(4) 0.8082(3) 0.0857(3) 0.0332(13) Uani 1 1 d . . .
N21 N -0.1020(4) 0.6430(3) -0.0595(4) 0.0263(15) Uani 1 1 d . . .
N22 N -0.2216(4) 0.6083(3) -0.1900(4) 0.0260(15) Uani 1 1 d . . .
N23 N -0.1102(4) 0.7857(3) -0.1076(4) 0.0263(15) Uani 1 1 d . . .
C21 C -0.1647(5) 0.6589(4) -0.1374(5) 0.0272(18) Uani 1 1 d . . .
C22 C -0.1705(5) 0.7385(4) -0.1649(4) 0.0237(17) Uani 1 1 d . . .
C23 C -0.2350(5) 0.7635(4) -0.2443(5) 0.0325(19) Uani 1 1 d . . .
H23 H -0.2765 0.7296 -0.2841 0.039 Uiso 1 1 calc R . .
C24 C -0.2362(6) 0.8397(4) -0.2632(5) 0.035(2) Uani 1 1 d . . .
H24 H -0.2785 0.8585 -0.3168 0.042 Uiso 1 1 calc R . .
C25 C -0.1760(6) 0.8874(5) -0.2040(6) 0.040(2) Uani 1 1 d . . .
H25 H -0.1770 0.9396 -0.2153 0.048 Uiso 1 1 calc R . .
C26 C -0.1141(6) 0.8580(4) -0.1280(5) 0.034(2) Uani 1 1 d . . .
H26 H -0.0717 0.8912 -0.0879 0.041 Uiso 1 1 calc R . .
C27 C 0.1581(6) 0.7009(4) -0.0093(5) 0.033(2) Uani 1 1 d . . .
C28 C 0.1955(6) 0.7726(4) 0.0104(6) 0.055(3) Uani 1 1 d . . .
H28 H 0.2515 0.7817 0.0102 0.066 Uiso 1 1 calc R . .
C29 C 0.1533(6) 0.8304(4) 0.0302(6) 0.040(2) Uani 1 1 d . . .
C210 C 0.2069(5) 0.6413(4) -0.0369(5) 0.053(3) Uani 1 1 d D . .
F21 F 0.1510(6) 0.6181(5) -0.1214(5) 0.0649(13) Uiso 0.50 1 d PD . .
F22 F 0.2208(6) 0.5799(4) 0.0078(5) 0.0649(13) Uiso 0.50 1 d PD . .
F23 F 0.2765(6) 0.6667(4) -0.0430(7) 0.0649(13) Uiso 0.50 1 d PD . .
F71 F 0.2998(5) 0.6385(5) 0.0209(6) 0.0649(13) Uiso 0.50 1 d PD . .
F72 F 0.1810(6) 0.5735(4) -0.0290(6) 0.0649(13) Uiso 0.50 1 d PD . .
F73 F 0.2056(7) 0.6560(4) -0.1091(5) 0.0649(13) Uiso 0.50 1 d PD . .
C211 C 0.1989(5) 0.9105(4) 0.0482(5) 0.058(3) Uani 1 1 d D . .
F24 F 0.2879(4) 0.9061(3) 0.0783(5) 0.0530(19) Uiso 0.665(10) 1 d PD . .
F25 F 0.1913(5) 0.9433(3) 0.1172(4) 0.0530(19) Uiso 0.665(10) 1 d PD . .
F26 F 0.1604(5) 0.9524(3) -0.0161(4) 0.0530(19) Uiso 0.665(10) 1 d PD . .
F81 F 0.1320(6) 0.9634(4) 0.0068(8) 0.064(4) Uiso 0.335(10) 1 d PD . .
F82 F 0.2415(9) 0.9246(4) 0.1245(6) 0.064(4) Uiso 0.335(10) 1 d PD . .
F83 F 0.2474(9) 0.9198(5) 0.0017(9) 0.064(4) Uiso 0.335(10) 1 d PD . .
C212 C 0.0127(5) 0.6755(4) 0.1901(5) 0.0262(17) Uani 1 1 d . . .
C213 C -0.0106(5) 0.7433(4) 0.2168(5) 0.035(2) Uani 1 1 d . . .
H213 H -0.0033 0.7477 0.2737 0.042 Uiso 1 1 calc R . .
C214 C -0.0442(6) 0.8037(4) 0.1614(5) 0.035(2) Uani 1 1 d . . .
C215 C 0.0376(6) 0.6080(5) 0.2497(6) 0.043(2) Uani 1 1 d . . .
C216 C -0.0714(8) 0.8759(6) 0.1946(6) 0.052(3) Uani 1 1 d . . .
Mn1 Mn 0.47492(8) 0.32750(6) 0.24410(7) 0.0225(3) Uani 1 1 d . . .
S11 S 0.33794(13) 0.44742(10) 0.07577(12) 0.0278(5) Uani 1 1 d . . .
S12 S 0.23200(14) 0.41101(10) -0.03776(12) 0.0299(5) Uani 1 1 d . . .
F11 F 0.5780(4) 0.4612(3) 0.0617(3) 0.0644(16) Uani 1 1 d . . .
F12 F 0.6040(4) 0.5341(2) 0.1665(3) 0.0616(17) Uani 1 1 d . . .
F13 F 0.7113(4) 0.4757(3) 0.1582(3) 0.0569(15) Uani 1 1 d . . .
F14 F 0.7055(4) 0.1851(3) 0.1805(3) 0.0600(15) Uani 1 1 d . . .
F15 F 0.8046(3) 0.2336(3) 0.2952(4) 0.0611(15) Uani 1 1 d . . .
F16 F 0.7101(3) 0.1546(3) 0.2999(3) 0.0564(15) Uani 1 1 d . . .
F17 F 0.4394(3) 0.5549(2) 0.3741(3) 0.0395(12) Uani 1 1 d . . .
F18 F 0.3066(3) 0.5093(2) 0.3313(3) 0.0443(13) Uani 1 1 d . . .
F19 F 0.3998(3) 0.5048(2) 0.4634(3) 0.0389(12) Uani 1 1 d . . .
F110 F 0.4180(4) 0.1839(3) 0.4565(3) 0.0640(16) Uani 1 1 d . . .
F111 F 0.5601(4) 0.1964(3) 0.5010(3) 0.0685(18) Uani 1 1 d . . .
F112 F 0.4921(3) 0.2613(2) 0.5575(3) 0.0401(12) Uani 1 1 d . . .
O11 O 0.5449(3) 0.4114(2) 0.2084(3) 0.0272(12) Uani 1 1 d . . .
O12 O 0.5939(3) 0.2634(3) 0.2686(3) 0.0294(12) Uani 1 1 d . . .
O13 O 0.4359(3) 0.4197(2) 0.3011(3) 0.0253(12) Uani 1 1 d . . .
O14 O 0.4828(4) 0.2713(3) 0.3551(3) 0.0319(13) Uani 1 1 d . . .
N11 N 0.3604(4) 0.3623(3) 0.1166(4) 0.0235(14) Uani 1 1 d . . .
N12 N 0.2411(4) 0.3230(3) -0.0120(4) 0.0283(15) Uani 1 1 d . . .
N13 N 0.4015(4) 0.2231(3) 0.1734(4) 0.0224(14) Uani 1 1 d . . .
C11 C 0.3089(5) 0.3088(4) 0.0656(5) 0.0218(17) Uani 1 1 d . . .
C12 C 0.3307(5) 0.2306(4) 0.0965(5) 0.0235(17) Uani 1 1 d . . .
C13 C 0.2839(5) 0.1686(4) 0.0464(5) 0.0324(19) Uani 1 1 d . . .
H13 H 0.2332 0.1752 -0.0071 0.039 Uiso 1 1 calc R . .
C14 C 0.3151(6) 0.0976(4) 0.0786(6) 0.038(2) Uani 1 1 d . . .
H14 H 0.2859 0.0543 0.0466 0.045 Uiso 1 1 calc R . .
C15 C 0.3886(6) 0.0896(4) 0.1571(6) 0.035(2) Uani 1 1 d . . .
H15 H 0.4108 0.0413 0.1794 0.043 Uiso 1 1 calc R . .
C16 C 0.4288(5) 0.1540(4) 0.2024(5) 0.0293(19) Uani 1 1 d . . .
H16 H 0.4783 0.1486 0.2569 0.035 Uiso 1 1 calc R . .
C17 C 0.6110(5) 0.4040(4) 0.1930(4) 0.0214(17) Uani 1 1 d . . .
C18 C 0.6685(5) 0.3424(4) 0.2105(5) 0.0295(19) Uani 1 1 d . . .
H18 H 0.7181 0.3454 0.1975 0.035 Uiso 1 1 calc R . .
C19 C 0.6547(5) 0.2768(4) 0.2463(5) 0.0266(18) Uani 1 1 d . . .
C110 C 0.6246(6) 0.4699(4) 0.1440(5) 0.034(2) Uani 1 1 d . . .
C111 C 0.7199(6) 0.2125(5) 0.2564(6) 0.040(2) Uani 1 1 d . . .
C112 C 0.4253(5) 0.4222(4) 0.3682(5) 0.0252(18) Uani 1 1 d . . .
C113 C 0.4396(5) 0.3643(4) 0.4262(5) 0.0261(18) Uani 1 1 d . . .
H113 H 0.4292 0.3733 0.4747 0.031 Uiso 1 1 calc R . .
C114 C 0.4685(5) 0.2938(4) 0.4156(5) 0.0266(18) Uani 1 1 d . . .
C115 C 0.3910(5) 0.4979(4) 0.3834(5) 0.0279(19) Uani 1 1 d . . .
C116 C 0.4857(6) 0.2343(5) 0.4847(5) 0.034(2) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O24 Mn2 O23 82.3(2) . . ?
O24 Mn2 O21 157.3(2) . . ?
O23 Mn2 O21 90.3(2) . . ?
O24 Mn2 O22 83.8(2) . . ?
O23 Mn2 O22 121.2(2) . . ?
O21 Mn2 O22 81.8(2) . . ?
O24 Mn2 N23 90.5(2) . . ?
O23 Mn2 N23 145.7(2) . . ?
O21 Mn2 N23 107.2(2) . . ?
O22 Mn2 N23 91.0(2) . . ?
O24 Mn2 N21 116.0(2) . . ?
O23 Mn2 N21 81.4(2) . . ?
O21 Mn2 N21 83.8(2) . . ?
O22 Mn2 N21 153.1(2) . . ?
N23 Mn2 N21 71.8(2) . . ?
N21 S21 S22 93.7(2) . . ?
N22 S22 S21 95.6(2) . . ?
C27 O21 Mn2 130.0(5) . . ?
C29 O22 Mn2 130.0(5) . . ?
C212 O23 Mn2 129.0(5) . . ?
C214 O24 Mn2 128.0(5) . . ?
C21 N21 S21 114.3(5) . . ?
C21 N21 Mn2 118.0(5) . . ?
S21 N21 Mn2 127.8(3) . . ?
C21 N22 S22 112.4(5) . . ?
C26 N23 C22 118.1(7) . . ?
C26 N23 Mn2 123.7(5) . . ?
C22 N23 Mn2 118.2(5) . . ?
N21 C21 N22 123.9(7) . . ?
N21 C21 C22 116.3(7) . . ?
N22 C21 C22 119.7(7) . . ?
N23 C22 C23 122.0(7) . . ?
N23 C22 C21 115.6(6) . . ?
C23 C22 C21 122.4(7) . . ?
C24 C23 C22 117.9(7) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C25 C24 C23 119.7(8) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 118.7(8) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N23 C26 C25 123.6(8) . . ?
N23 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
O21 C27 C28 127.9(7) . . ?
O21 C27 C210 114.1(6) . . ?
C28 C27 C210 118.0(7) . . ?
C29 C28 C27 121.8(8) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
O22 C29 C28 128.3(7) . . ?
O22 C29 C211 113.4(7) . . ?
C28 C29 C211 118.2(7) . . ?
F73 C210 F23 58.2(6) . . ?
F73 C210 F22 133.1(7) . . ?
F23 C210 F22 114.5(7) . . ?
F73 C210 F72 115.4(7) . . ?
F23 C210 F72 132.9(7) . . ?
F22 C210 F72 31.1(6) . . ?
F73 C210 F21 46.8(6) . . ?
F23 C210 F21 102.7(6) . . ?
F22 C210 F21 103.9(6) . . ?
F72 C210 F21 75.2(6) . . ?
F73 C210 F71 104.3(6) . . ?
F23 C210 F71 48.6(5) . . ?
F22 C210 F71 72.3(6) . . ?
F72 C210 F71 101.4(6) . . ?
F21 C210 F71 137.5(7) . . ?
F73 C210 C27 112.8(7) . . ?
F23 C210 C27 113.7(6) . . ?
F22 C210 C27 111.7(6) . . ?
F72 C210 C27 111.0(6) . . ?
F21 C210 C27 109.4(7) . . ?
F71 C210 C27 111.1(7) . . ?
F73 F21 C210 59.9(5) . . ?
F73 F21 F72 103.9(7) . . ?
C210 F21 F72 49.6(4) . . ?
F72 F22 C210 75.1(8) . . ?
F72 F22 F71 128.3(10) . . ?
C210 F22 F71 57.4(5) . . ?
F71 F23 F73 128.3(8) . . ?
F71 F23 C210 72.1(6) . . ?
F73 F23 C210 60.3(5) . . ?
F23 F71 C210 59.4(5) . . ?
F23 F71 F22 104.1(6) . . ?
C210 F71 F22 50.3(4) . . ?
F22 F72 C210 73.8(8) . . ?
F22 F72 F21 124.6(10) . . ?
C210 F72 F21 55.2(4) . . ?
F21 F73 F23 130.7(8) . . ?
F21 F73 C210 73.3(6) . . ?
F23 F73 C210 61.5(5) . . ?
F82 C211 F26 131.9(8) . . ?
F82 C211 F24 64.9(8) . . ?
F26 C211 F24 115.0(6) . . ?
F82 C211 F83 113.8(8) . . ?
F26 C211 F83 66.8(6) . . ?
F24 C211 F83 53.5(6) . . ?
F82 C211 F81 111.8(7) . . ?
F26 C211 F81 33.2(6) . . ?
F24 C211 F81 137.4(7) . . ?
F83 C211 F81 99.0(6) . . ?
F82 C211 F25 37.4(7) . . ?
F26 C211 F25 108.5(6) . . ?
F24 C211 F25 101.1(6) . . ?
F83 C211 F25 139.1(7) . . ?
F81 C211 F25 78.9(7) . . ?
F82 C211 C29 113.5(6) . . ?
F26 C211 C29 110.2(7) . . ?
F24 C211 C29 112.2(6) . . ?
F83 C211 C29 110.1(6) . . ?
F81 C211 C29 107.6(7) . . ?
F25 C211 C29 109.3(6) . . ?
F83 F24 C211 65.2(5) . . ?
F83 F24 F82 114.2(7) . . ?
C211 F24 F82 53.7(5) . . ?
F82 F25 C211 60.7(6) . . ?
F82 F25 F81 106.2(8) . . ?
C211 F25 F81 50.5(4) . . ?
F81 F26 C211 82.8(8) . . ?
F81 F26 F83 140.5(11) . . ?
C211 F26 F83 60.6(5) . . ?
F26 F81 C211 64.0(7) . . ?
F26 F81 F25 109.8(9) . . ?
C211 F81 F25 50.6(4) . . ?
F25 F82 C211 81.9(9) . . ?
F25 F82 F24 140.2(10) . . ?
C211 F82 F24 61.4(6) . . ?
F24 F83 C211 61.3(5) . . ?
F24 F83 F26 109.1(7) . . ?
C211 F83 F26 52.5(4) . . ?
O23 C212 C213 127.5(7) . . ?
O23 C212 C215 113.7(7) . . ?
C213 C212 C215 118.7(7) . . ?
C214 C213 C212 121.2(7) . . ?
C214 C213 H213 119.4 . . ?
C212 C213 H213 119.4 . . ?
O24 C214 C213 128.5(7) . . ?
O24 C214 C216 113.1(7) . . ?
C213 C214 C216 118.3(7) . . ?
F27 C215 F29 108.1(7) . . ?
F27 C215 F28 108.0(8) . . ?
F29 C215 F28 105.1(7) . . ?
F27 C215 C212 111.6(7) . . ?
F29 C215 C212 114.4(7) . . ?
F28 C215 C212 109.2(7) . . ?
F211 C216 F212 108.3(8) . . ?
F211 C216 F210 108.8(10) . . ?
F212 C216 F210 107.3(7) . . ?
F211 C216 C214 109.5(7) . . ?
F212 C216 C214 113.3(9) . . ?
F210 C216 C214 109.5(8) . . ?
O14 Mn1 O11 140.0(2) . . ?
O14 Mn1 O12 83.61(19) . . ?
O11 Mn1 O12 81.8(2) . . ?
O14 Mn1 O13 81.35(19) . . ?
O11 Mn1 O13 85.23(19) . . ?
O12 Mn1 O13 138.23(19) . . ?
O14 Mn1 N13 84.9(2) . . ?
O11 Mn1 N13 130.0(2) . . ?
O12 Mn1 N13 84.3(2) . . ?
O13 Mn1 N13 132.3(2) . . ?
O14 Mn1 N11 134.6(2) . . ?
O11 Mn1 N11 81.7(2) . . ?
O12 Mn1 N11 129.4(2) . . ?
O13 Mn1 N11 87.2(2) . . ?
N13 Mn1 N11 71.0(2) . . ?
N11 S11 S12 93.5(2) . . ?
N12 S12 S11 95.7(2) . . ?
C17 O11 Mn1 129.1(4) . . ?
C19 O12 Mn1 129.2(5) . . ?
C112 O13 Mn1 130.4(4) . . ?
C114 O14 Mn1 131.3(5) . . ?
C11 N11 S11 114.5(5) . . ?
C11 N11 Mn1 118.2(4) . . ?
S11 N11 Mn1 127.1(3) . . ?
C11 N12 S12 113.2(5) . . ?
C16 N13 C12 118.2(6) . . ?
C16 N13 Mn1 122.6(5) . . ?
C12 N13 Mn1 119.0(4) . . ?
N11 C11 N12 123.1(6) . . ?
N11 C11 C12 116.7(6) . . ?
N12 C11 C12 120.2(6) . . ?
N13 C12 C13 122.8(7) . . ?
N13 C12 C11 115.0(6) . . ?
C13 C12 C11 122.1(7) . . ?
C14 C13 C12 117.2(8) . . ?
C14 C13 H13 121.4 . . ?
C12 C13 H13 121.4 . . ?
C15 C14 C13 120.2(7) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 118.3(7) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
N13 C16 C15 123.3(8) . . ?
N13 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
O11 C17 C18 128.3(7) . . ?
O11 C17 C110 113.6(6) . . ?
C18 C17 C110 117.9(7) . . ?
C19 C18 C17 121.6(7) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
O12 C19 C18 127.8(7) . . ?
O12 C19 C111 116.7(7) . . ?
C18 C19 C111 115.5(7) . . ?
F12 C110 F11 109.2(7) . . ?
F12 C110 F13 106.1(7) . . ?
F11 C110 F13 106.1(7) . . ?
F12 C110 C17 112.5(6) . . ?
F11 C110 C17 111.2(6) . . ?
F13 C110 C17 111.4(7) . . ?
F15 C111 F14 107.3(7) . . ?
F15 C111 F16 107.4(7) . . ?
F14 C111 F16 105.7(7) . . ?
F15 C111 C19 112.8(7) . . ?
F14 C111 C19 110.6(7) . . ?
F16 C111 C19 112.6(7) . . ?
O13 C112 C113 127.0(7) . . ?
O13 C112 C115 114.1(6) . . ?
C113 C112 C115 118.9(7) . . ?
C114 C113 C112 122.2(7) . . ?
C114 C113 H113 118.9 . . ?
C112 C113 H113 118.9 . . ?
O14 C114 C113 127.8(7) . . ?
O14 C114 C116 113.8(6) . . ?
C113 C114 C116 118.4(7) . . ?
F18 C115 F19 107.3(6) . . ?
F18 C115 F17 108.4(6) . . ?
F19 C115 F17 105.1(6) . . ?
F18 C115 C112 112.5(6) . . ?
F19 C115 C112 112.5(6) . . ?
F17 C115 C112 110.7(6) . . ?
F112 C116 F111 108.0(7) . . ?
F112 C116 F110 107.1(6) . . ?
F111 C116 F110 106.9(7) . . ?
F112 C116 C114 114.4(7) . . ?
F111 C116 C114 110.6(6) . . ?
F110 C116 C114 109.6(6) . . ?
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
Mn2 O24 2.133(5) . ?
Mn2 O23 2.142(5) . ?
Mn2 O21 2.146(5) . ?
Mn2 O22 2.150(5) . ?
Mn2 N23 2.260(6) . ?
Mn2 N21 2.279(6) . ?
S21 N21 1.630(6) . ?
S21 S22 2.087(3) . ?
S22 N22 1.630(6) . ?
F27 C215 1.330(9) . ?
F28 C215 1.333(10) . ?
F29 C215 1.331(9) . ?
F210 C216 1.344(11) . ?
F211 C216 1.298(10) . ?
F212 C216 1.327(10) . ?
O21 C27 1.244(8) . ?
O22 C29 1.245(9) . ?
O23 C212 1.234(8) . ?
O24 C214 1.238(9) . ?
N21 C21 1.329(9) . ?
N22 C21 1.337(9) . ?
N23 C26 1.332(9) . ?
N23 C22 1.353(9) . ?
C21 C22 1.486(10) . ?
C22 C23 1.401(10) . ?
C23 C24 1.395(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.397(10) . ?
C27 C210 1.538(10) . ?
C28 C29 1.373(11) . ?
C28 H28 0.9500 . ?
C29 C211 1.581(10) . ?
C210 F73 1.278(7) . ?
C210 F23 1.292(7) . ?
C210 F22 1.304(7) . ?
C210 F72 1.312(7) . ?
C210 F21 1.415(8) . ?
C210 F71 1.428(8) . ?
F21 F73 1.076(11) . ?
F21 F72 1.665(12) . ?
F22 F72 0.700(13) . ?
F22 F71 1.615(12) . ?
F23 F71 1.125(11) . ?
F23 F73 1.250(11) . ?
C211 F82 1.229(8) . ?
C211 F26 1.262(7) . ?
C211 F24 1.340(7) . ?
C211 F83 1.386(8) . ?
C211 F81 1.394(8) . ?
C211 F25 1.395(7) . ?
F24 F83 1.227(14) . ?
F24 F82 1.382(14) . ?
F25 F82 0.856(14) . ?
F25 F81 1.773(13) . ?
F26 F81 0.769(13) . ?
F26 F83 1.462(12) . ?
C212 C213 1.411(10) . ?
C212 C215 1.523(11) . ?
C213 C214 1.390(11) . ?
C213 H213 0.9500 . ?
C214 C216 1.557(11) . ?
Mn1 O14 2.134(5) . ?
Mn1 O11 2.151(5) . ?
Mn1 O12 2.161(5) . ?
Mn1 O13 2.164(5) . ?
Mn1 N13 2.269(6) . ?
Mn1 N11 2.288(6) . ?
S11 N11 1.647(6) . ?
S11 S12 2.093(3) . ?
S12 N12 1.620(6) . ?
F11 C110 1.307(9) . ?
F12 C110 1.302(8) . ?
F13 C110 1.357(9) . ?
F14 C111 1.331(9) . ?
F15 C111 1.322(9) . ?
F16 C111 1.333(9) . ?
F17 C115 1.350(8) . ?
F18 C115 1.311(9) . ?
F19 C115 1.344(8) . ?
F110 C116 1.352(9) . ?
F111 C116 1.329(9) . ?
F112 C116 1.320(8) . ?
O11 C17 1.250(8) . ?
O12 C19 1.258(8) . ?
O13 C112 1.262(8) . ?
O14 C114 1.249(8) . ?
N11 C11 1.328(9) . ?
N12 C11 1.351(9) . ?
N13 C16 1.332(8) . ?
N13 C12 1.347(9) . ?
C11 C12 1.480(9) . ?
C12 C13 1.412(10) . ?
C13 C14 1.389(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.399(10) . ?
C17 C110 1.528(10) . ?
C18 C19 1.392(10) . ?
C18 H18 0.9500 . ?
C19 C111 1.534(10) . ?
C112 C113 1.391(10) . ?
C112 C115 1.534(10) . ?
C113 C114 1.385(10) . ?
C113 H113 0.9500 . ?
C114 C116 1.536(10) . ?
