#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:42:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179390 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/87/4328704.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_4328704
loop_
_publ_author_name
'Jian Wu'
'Daniel J. MacDonald'
'Rodolphe Clérac'
'Ie-Rang Jeon'
'Michael Jennings'
'Alan J. Lough'
'James Britten'
'Craig Robertson'
'Paul A. Dube'
'Kathryn E. Preuss'
_publ_section_title
;
 Metal Complexes of Bridging Neutral Radical Ligands: pymDTDA and pymDSDA
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3827
_journal_page_last               3839
_journal_paper_doi               10.1021/ic3000284
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C25 H7 F24 Mn2 N4 O8 Se2'
_chemical_formula_sum            'C25 H7 F24 Mn2 N4 O8 Se2'
_chemical_formula_weight         1215.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.563(4)
_cell_angle_beta                 91.865(4)
_cell_angle_gamma                110.633(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9576(5)
_cell_length_b                   12.2520(7)
_cell_length_c                   18.6441(11)
_cell_measurement_reflns_used    4439
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.977
_cell_measurement_theta_min      2.206
_cell_volume                     1896.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            41098
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.755
_exptl_absorpt_correction_T_max  0.7702
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_description       prism
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+1.4800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                4501
_reflns_number_total             6646
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic3000284_si_001_06.cif
_cod_data_source_block           4b
_cod_original_cell_volume        1896.52(19)
_cod_database_code               4328704
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.23386(10) 0.84079(7) 0.38747(4) 0.0316(2) Uani 1 1 d U . .
O11 O 0.0495(4) 0.7246(3) 0.44163(19) 0.0409(9) Uani 1 1 d U B .
C12 C -0.0855(7) 0.7259(4) 0.4542(3) 0.0352(12) Uani 1 1 d U . .
C13 C -0.1585(6) 0.8007(5) 0.4320(3) 0.0369(13) Uani 1 1 d U B .
H13A H -0.2649 0.7896 0.4435 0.044 Uiso 1 1 calc R . .
C14 C -0.0785(7) 0.8910(5) 0.3935(2) 0.0334(12) Uani 1 1 d U . .
O15 O 0.0588(4) 0.9178(3) 0.37307(17) 0.0358(8) Uani 1 1 d U B .
C16 C -0.1754(7) 0.6312(5) 0.4989(3) 0.0534(16) Uani 1 1 d DU A .
C17 C -0.1637(7) 0.9725(5) 0.3738(3) 0.0415(13) Uani 1 1 d U B .
F11A F -0.2301(12) 0.5278(6) 0.4540(4) 0.085(2) Uani 0.65 1 d PDU A 1
F12A F -0.0905(12) 0.6207(13) 0.5501(6) 0.105(4) Uani 0.65 1 d PDU A 1
F13A F -0.3077(11) 0.6413(11) 0.5190(9) 0.081(4) Uani 0.65 1 d PDU A 1
F11B F -0.143(3) 0.6785(15) 0.5704(6) 0.109(8) Uani 0.35 1 d PDU A 2
F12B F -0.3281(16) 0.596(2) 0.4995(14) 0.097(9) Uani 0.35 1 d PDU A 2
F13B F -0.128(3) 0.5414(17) 0.501(2) 0.160(12) Uani 0.35 1 d PDU A 2
F14 F -0.0931(6) 1.0789(4) 0.4072(3) 0.1003(16) Uani 1 1 d U . .
F15 F -0.1652(5) 0.9808(4) 0.30416(18) 0.0723(12) Uani 1 1 d U . .
F16 F -0.3175(4) 0.9381(3) 0.38875(19) 0.0643(10) Uani 1 1 d U . .
O31 O 0.2904(4) 0.6886(3) 0.35308(18) 0.0395(9) Uani 1 1 d U B .
C32 C 0.3779(6) 0.6737(5) 0.3055(3) 0.0333(12) Uani 1 1 d U . .
C33 C 0.4423(6) 0.7464(5) 0.2530(3) 0.0351(12) Uani 1 1 d U B .
H33A H 0.5100 0.7264 0.2199 0.042 Uiso 1 1 calc R . .
C34 C 0.4084(6) 0.8471(5) 0.2489(2) 0.0309(12) Uani 1 1 d U . .
O35 O 0.3220(4) 0.8866(3) 0.28630(17) 0.0365(9) Uani 1 1 d U B .
C36 C 0.4174(8) 0.5636(5) 0.3074(3) 0.0454(14) Uani 1 1 d U B .
C37 C 0.4857(7) 0.9242(5) 0.1912(3) 0.0375(13) Uani 1 1 d U B .
F31 F 0.4867(6) 0.5642(3) 0.3707(2) 0.0834(13) Uani 1 1 d U . .
F32 F 0.5086(6) 0.5464(4) 0.2573(2) 0.0881(14) Uani 1 1 d U . .
F33 F 0.2870(5) 0.4673(3) 0.2991(2) 0.0779(12) Uani 1 1 d U . .
F34 F 0.5916(5) 0.8919(4) 0.15671(19) 0.0753(13) Uani 1 1 d U . .
F35 F 0.5571(5) 1.0348(3) 0.21973(18) 0.0696(11) Uani 1 1 d U . .
F36 F 0.3741(4) 0.9232(3) 0.14188(15) 0.0517(9) Uani 1 1 d U . .
N1 N 0.396(3) 0.8535(16) 0.4878(14) 0.032(3) Uani 0.50 1 d PU B -1
Se1 Se 0.3674(3) 0.73182(16) 0.53547(13) 0.0468(6) Uani 0.50 1 d PU B -1
Se2 Se 0.5782(3) 0.84991(15) 0.61833(11) 0.0467(7) Uani 0.50 1 d PU B -1
N2 N 0.603(3) 0.9707(12) 0.5710(12) 0.031(3) Uani 0.50 1 d PU . -1
C1 C 0.504(4) 0.9438(15) 0.5160(17) 0.024(4) Uani 0.50 1 d PU B -1
C2 C 0.515(4) 1.0474(12) 0.4802(16) 0.024(4) Uani 0.50 1 d PGU B -1
N4 N 0.624(3) 1.1579(14) 0.5081(13) 0.031(3) Uani 0.50 1 d PGU . -1
C5 C 0.6267(17) 1.2563(10) 0.4769(7) 0.037(5) Uani 0.50 1 d PGU B -1
H5A H 0.7012 1.3319 0.4959 0.045 Uiso 0.50 1 calc PR B -1
C4 C 0.5209(14) 1.2442(9) 0.4177(5) 0.037(3) Uani 0.50 1 d PGU B -1
H4A H 0.5230 1.3115 0.3964 0.044 Uiso 0.50 1 calc PR B -1
C3 C 0.4119(16) 1.1337(10) 0.3898(6) 0.053(8) Uani 0.50 1 d PGU B -1
H3A H 0.3395 1.1254 0.3494 0.064 Uiso 0.50 1 calc PR B -1
N3 N 0.409(3) 1.0352(9) 0.4211(12) 0.032(3) Uani 0.50 1 d PGU B -1
Mn2 Mn 0.81140(9) 0.21045(6) 0.03890(4) 0.0266(2) Uani 1 1 d U . .
O21 O 0.9980(4) 0.1824(3) 0.10084(17) 0.0331(8) Uani 1 1 d U C .
C22 C 1.0309(6) 0.2031(4) 0.1680(3) 0.0329(12) Uani 1 1 d U . .
C23 C 0.9622(6) 0.2559(5) 0.2206(3) 0.0359(12) Uani 1 1 d U C .
H23A H 0.9967 0.2623 0.2701 0.043 Uiso 1 1 calc R . .
C24 C 0.8462(6) 0.2990(4) 0.2027(2) 0.0315(11) Uani 1 1 d U . .
O25 O 0.7787(4) 0.2922(3) 0.14094(17) 0.0390(9) Uani 1 1 d U C .
C26 C 1.1738(7) 0.1743(6) 0.1926(3) 0.0470(14) Uani 1 1 d U C .
C27 C 0.7900(8) 0.3681(6) 0.2618(3) 0.0514(15) Uani 1 1 d U C .
F21 F 1.1759(6) 0.1576(5) 0.26113(19) 0.1097(19) Uani 1 1 d U . .
F22 F 1.3095(4) 0.2597(3) 0.1845(2) 0.0698(11) Uani 1 1 d U . .
F23 F 1.1822(5) 0.0791(3) 0.1540(2) 0.0669(11) Uani 1 1 d U . .
F24 F 0.8365(7) 0.4786(4) 0.2544(2) 0.1132(19) Uani 1 1 d U . .
F25 F 0.6320(5) 0.3294(4) 0.2620(2) 0.0773(12) Uani 1 1 d U . .
F26 F 0.8394(6) 0.3592(5) 0.32767(18) 0.0939(15) Uani 1 1 d U . .
O41 O 0.9562(4) 0.2103(3) -0.05246(16) 0.0310(8) Uani 1 1 d U C .
C42 C 0.9750(6) 0.2702(4) -0.1045(2) 0.0301(11) Uani 1 1 d U . .
C43 C 0.9145(6) 0.3573(4) -0.1151(3) 0.0321(12) Uani 1 1 d U C .
H43A H 0.9320 0.3919 -0.1586 0.039 Uiso 1 1 calc R . .
C44 C 0.8298(6) 0.3946(4) -0.0641(3) 0.0291(11) Uani 1 1 d U . .
O45 O 0.7956(4) 0.3617(3) -0.00329(17) 0.0356(9) Uani 1 1 d U C .
C46 C 1.0810(8) 0.2427(5) -0.1612(3) 0.0428(14) Uani 1 1 d U C .
C47 C 0.7630(7) 0.4888(5) -0.0802(3) 0.0378(13) Uani 1 1 d U C .
F41 F 1.0620(6) 0.1315(3) -0.1713(2) 0.0876(14) Uani 1 1 d U . .
F42 F 1.2334(4) 0.3009(4) -0.13941(19) 0.0691(11) Uani 1 1 d U . .
F43 F 1.0560(5) 0.2730(4) -0.22516(16) 0.0689(11) Uani 1 1 d U . .
F44 F 0.8032(6) 0.5772(3) -0.0280(2) 0.0852(14) Uani 1 1 d U . .
F45 F 0.8109(5) 0.5335(3) -0.1410(2) 0.0689(11) Uani 1 1 d U . .
F46 F 0.6061(4) 0.4450(3) -0.08961(19) 0.0554(9) Uani 1 1 d U . .
N1_2 N 0.704(2) 0.0119(10) 0.0154(11) 0.028(3) Uani 0.50 1 d PU C -1
Se1_2 Se 0.81608(19) -0.08177(14) 0.02293(12) 0.0332(4) Uani 0.50 1 d PU C -1
Se2_2 Se 0.58328(16) -0.24203(10) -0.01483(7) 0.0346(3) Uani 0.50 1 d PU C -1
N2_2 N 0.4669(14) -0.1520(13) -0.0151(8) 0.022(2) Uani 0.50 1 d PU . -1
C1_2 C 0.555(2) -0.0454(13) -0.0007(9) 0.0197(12) Uani 0.50 1 d PU C -1
C2_2 C 0.4639(17) 0.0346(11) 0.0009(8) 0.0197(12) Uani 0.50 1 d PGU C -1
N4_2 N 0.3012(17) -0.0086(7) -0.0204(10) 0.022(2) Uani 0.50 1 d PGU . -1
C5_2 C 0.2172(11) 0.0677(8) -0.0188(9) 0.039(5) Uani 0.50 1 d PGU C -1
H5A_2 H 0.1060 0.0382 -0.0334 0.047 Uiso 0.50 1 calc PR C -1
C4_2 C 0.2959(11) 0.1872(8) 0.0040(5) 0.032(2) Uani 0.50 1 d PGU C -1
H4A_2 H 0.2384 0.2393 0.0051 0.039 Uiso 0.50 1 calc PR C -1
C3_2 C 0.4585(12) 0.2303(8) 0.0254(7) 0.0332(4) Uani 0.50 1 d PGU C -1
H3A_2 H 0.5123 0.3120 0.0410 0.040 Uiso 0.50 1 calc PR C -1
N3_2 N 0.5426(12) 0.1540(12) 0.0238(8) 0.028(3) Uani 0.50 1 d PGU C -1
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'
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'
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'
Se Se -0.0929 2.2259 '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
O15 Mn1 O35 90.30(13) . .
O15 Mn1 O11 82.10(14) . .
O35 Mn1 O11 146.48(15) . .
O15 Mn1 O31 142.62(15) . .
O35 Mn1 O31 81.52(13) . .
O11 Mn1 O31 84.98(14) . .
O15 Mn1 N2 83.9(7) . 2_676
O35 Mn1 N2 83.2(7) . 2_676
O11 Mn1 N2 127.8(8) . 2_676
O31 Mn1 N2 130.5(8) . 2_676
O15 Mn1 N1 129.9(8) . .
O35 Mn1 N1 123.4(8) . .
O11 Mn1 N1 84.9(6) . .
O31 Mn1 N1 83.2(7) . .
N2 Mn1 N1 67.1(4) 2_676 .
O15 Mn1 N4 128.6(18) . 2_676
O35 Mn1 N4 128.1(17) . 2_676
O11 Mn1 N4 79.8(13) . 2_676
O31 Mn1 N4 82.8(14) . 2_676
N2 Mn1 N4 70.8(6) 2_676 2_676
N1 Mn1 N4 5.1(18) . 2_676
O15 Mn1 N3 84.6(6) . .
O35 Mn1 N3 78.7(7) . .
O11 Mn1 N3 132.3(7) . .
O31 Mn1 N3 128.5(8) . .
N2 Mn1 N3 4.5(14) 2_676 .
N1 Mn1 N3 69.6(7) . .
N4 Mn1 N3 73.5(3) 2_676 .
C12 O11 Mn1 129.8(3) . .
O11 C12 C13 128.2(5) . .
O11 C12 C16 112.7(5) . .
C13 C12 C16 119.1(5) . .
C14 C13 C12 121.0(5) . .
C14 C13 H13A 119.5 . .
C12 C13 H13A 119.5 . .
O15 C14 C13 128.5(5) . .
O15 C14 C17 113.5(4) . .
C13 C14 C17 118.0(5) . .
C14 O15 Mn1 130.3(3) . .
F12A C16 F12B 121.4(13) . .
F12A C16 F13A 112.8(10) . .
F12B C16 F13A 26.6(16) . .
F12A C16 F13B 55.5(15) . .
F12B C16 F13B 109.7(16) . .
F13A C16 F13B 128.3(11) . .
F12A C16 F11A 108.3(8) . .
F12B C16 F11A 75.1(14) . .
F13A C16 F11A 101.7(8) . .
F13B C16 F11A 53.6(16) . .
F12A C16 F11B 45.7(9) . .
F12B C16 F11B 96.3(15) . .
F13A C16 F11B 75.2(12) . .
F13B C16 F11B 98.9(17) . .
F11A C16 F11B 143.1(9) . .
F12A C16 C12 113.4(7) . .
F12B C16 C12 121.2(12) . .
F13A C16 C12 112.5(8) . .
F13B C16 C12 117.9(9) . .
F11A C16 C12 107.1(5) . .
F11B C16 C12 107.8(8) . .
F14 C17 F15 106.6(5) . .
F14 C17 F16 107.0(5) . .
F15 C17 F16 105.2(5) . .
F14 C17 C14 111.5(5) . .
F15 C17 C14 111.7(4) . .
F16 C17 C14 114.3(5) . .
C32 O31 Mn1 129.4(3) . .
O31 C32 C33 127.5(5) . .
O31 C32 C36 113.9(4) . .
C33 C32 C36 118.6(5) . .
C34 C33 C32 120.5(5) . .
C34 C33 H33A 119.7 . .
C32 C33 H33A 119.7 . .
O35 C34 C33 129.0(4) . .
O35 C34 C37 113.2(4) . .
C33 C34 C37 117.8(5) . .
C34 O35 Mn1 128.5(3) . .
F32 C36 F31 108.2(5) . .
F32 C36 F33 105.7(5) . .
F31 C36 F33 104.9(5) . .
F32 C36 C32 114.5(5) . .
F31 C36 C32 111.1(5) . .
F33 C36 C32 111.9(5) . .
F34 C37 F35 107.4(5) . .
F34 C37 F36 107.4(4) . .
F35 C37 F36 106.1(4) . .
F34 C37 C34 114.3(4) . .
F35 C37 C34 111.1(4) . .
F36 C37 C34 110.2(4) . .
C1 N1 Se1 113.3(8) . .
C1 N1 Mn1 125.0(9) . .
Se1 N1 Mn1 121.6(9) . .
N1 Se1 Se2 89.1(5) . .
N2 Se2 Se1 90.4(5) . .
C1 N2 Se2 111.8(8) . .
C1 N2 Mn1 123.3(10) . 2_676
Se2 N2 Mn1 124.2(9) . 2_676
N1 C1 N2 135.3(9) . .
N1 C1 C2 112.5(9) . .
N2 C1 C2 112.0(9) . .
N4 C2 N3 120.0 . .
N4 C2 C1 120.1(5) . .
N3 C2 C1 119.8(5) . .
C2 N4 C5 120.0 . .
C2 N4 Mn1 113.7(7) . 2_676
C5 N4 Mn1 125.9(7) . 2_676
C4 C5 N4 120.0 . .
C4 C5 H5A 120.0 . .
N4 C5 H5A 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C4 C3 N3 120.0 . .
C4 C3 H3A 120.0 . .
N3 C3 H3A 120.0 . .
C3 N3 C2 120.0 . .
C3 N3 Mn1 127.1(7) . .
C2 N3 Mn1 112.9(7) . .
O25 Mn2 O45 85.84(13) . .
O25 Mn2 O21 82.62(13) . .
O45 Mn2 O21 132.67(14) . .
O25 Mn2 O41 149.50(14) . .
O45 Mn2 O41 81.44(12) . .
O21 Mn2 O41 85.86(12) . .
O25 Mn2 N3_2 83.0(4) . .
O45 Mn2 N3_2 81.0(3) . .
O21 Mn2 N3_2 141.8(4) . .
O41 Mn2 N3_2 121.8(4) . .
O25 Mn2 N1_2 118.1(5) . .
O45 Mn2 N1_2 139.3(5) . .
O21 Mn2 N1_2 85.2(5) . .
O41 Mn2 N1_2 88.8(5) . .
N3_2 Mn2 N1_2 71.0(7) . .
O25 Mn2 N4_2 115.5(7) . 2_655
O45 Mn2 N4_2 140.8(5) . 2_655
O21 Mn2 N4_2 84.5(4) . 2_655
O41 Mn2 N4_2 91.3(6) . 2_655
N3_2 Mn2 N4_2 70.3(3) . 2_655
N1_2 Mn2 N4_2 2.6(9) . 2_655
O25 Mn2 N2_2 86.2(3) . 2_655
O45 Mn2 N2_2 79.3(4) . 2_655
O21 Mn2 N2_2 144.7(4) . 2_655
O41 Mn2 N2_2 118.1(4) . 2_655
N3_2 Mn2 N2_2 3.7(7) . 2_655
N1_2 Mn2 N2_2 70.8(4) . 2_655
N4_2 Mn2 N2_2 70.3(6) 2_655 2_655
C22 O21 Mn2 128.4(3) . .
O21 C22 C23 128.9(5) . .
O21 C22 C26 113.8(5) . .
C23 C22 C26 117.1(4) . .
C24 C23 C22 121.5(5) . .
C24 C23 H23A 119.2 . .
C22 C23 H23A 119.2 . .
O25 C24 C23 128.3(5) . .
O25 C24 C27 112.8(5) . .
C23 C24 C27 118.8(5) . .
C24 O25 Mn2 129.7(3) . .
F21 C26 F22 107.1(5) . .
F21 C26 F23 107.2(5) . .
F22 C26 F23 105.0(5) . .
F21 C26 C22 113.2(5) . .
F22 C26 C22 111.2(5) . .
F23 C26 C22 112.7(5) . .
F24 C27 F26 108.3(6) . .
F24 C27 F25 107.0(6) . .
F26 C27 F25 104.2(5) . .
F24 C27 C24 111.6(5) . .
F26 C27 C24 113.1(5) . .
F25 C27 C24 112.2(5) . .
C42 O41 Mn2 129.0(3) . .
O41 C42 C43 128.1(5) . .
O41 C42 C46 114.4(4) . .
C43 C42 C46 117.5(4) . .
C44 C43 C42 121.4(4) . .
C44 C43 H43A 119.3 . .
C42 C43 H43A 119.3 . .
O45 C44 C43 129.2(4) . .
O45 C44 C47 112.2(4) . .
C43 C44 C47 118.6(4) . .
C44 O45 Mn2 129.0(3) . .
F41 C46 F42 106.6(5) . .
F41 C46 F43 107.3(5) . .
F42 C46 F43 107.0(4) . .
F41 C46 C42 112.5(4) . .
F42 C46 C42 109.8(5) . .
F43 C46 C42 113.3(5) . .
F44 C47 F46 107.9(5) . .
F44 C47 F45 107.0(4) . .
F46 C47 F45 105.0(4) . .
F44 C47 C44 112.2(4) . .
F46 C47 C44 111.0(4) . .
F45 C47 C44 113.3(5) . .
C1_2 N1_2 Se1_2 112.7(7) . .
C1_2 N1_2 Mn2 123.6(10) . .
Se1_2 N1_2 Mn2 123.7(8) . .
N1_2 Se1_2 Se2_2 88.4(5) . .
N2_2 Se2_2 Se1_2 92.3(4) . .
C1_2 N2_2 Se2_2 110.0(7) . .
C1_2 N2_2 Mn2 121.9(9) . 2_655
Se2_2 N2_2 Mn2 128.1(7) . 2_655
N2_2 C1_2 N1_2 136.3(9) . .
N2_2 C1_2 C2_2 112.5(9) . .
N1_2 C1_2 C2_2 111.2(8) . .
N4_2 C2_2 N3_2 120.0 . .
N4_2 C2_2 C1_2 120.7(5) . .
N3_2 C2_2 C1_2 119.3(5) . .
C2_2 N4_2 C5_2 120.0 . .
C2_2 N4_2 Mn2 113.9(7) . 2_655
C5_2 N4_2 Mn2 125.4(7) . 2_655
C4_2 C5_2 N4_2 120.0 . .
C4_2 C5_2 H5A_2 120.0 . .
N4_2 C5_2 H5A_2 120.0 . .
C5_2 C4_2 C3_2 120.0 . .
C5_2 C4_2 H4A_2 120.0 . .
C3_2 C4_2 H4A_2 120.0 . .
N3_2 C3_2 C4_2 120.0 . .
N3_2 C3_2 H3A_2 120.0 . .
C4_2 C3_2 H3A_2 120.0 . .
C3_2 N3_2 C2_2 120.0 . .
C3_2 N3_2 Mn2 124.9(6) . .
C2_2 N3_2 Mn2 114.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O15 2.120(4) .
Mn1 O35 2.127(3) .
Mn1 O11 2.134(3) .
Mn1 O31 2.135(4) .
Mn1 N2 2.281(14) 2_676
Mn1 N1 2.285(15) .
Mn1 N4 2.29(3) 2_676
Mn1 N3 2.342(11) .
O11 C12 1.244(6) .
C12 C13 1.388(7) .
C12 C16 1.516(7) .
C13 C14 1.381(7) .
C13 H13A 0.9500 .
C14 O15 1.241(6) .
C14 C17 1.522(7) .
C16 F12A 1.246(9) .
C16 F12B 1.282(13) .
C16 F13A 1.297(9) .
C16 F13B 1.318(12) .
C16 F11A 1.357(8) .
C16 F11B 1.369(12) .
C17 F14 1.301(6) .
C17 F15 1.314(6) .
C17 F16 1.340(6) .
O31 C32 1.243(6) .
C32 C33 1.399(7) .
C32 C36 1.514(7) .
C33 C34 1.380(7) .
C33 H33A 0.9500 .
C34 O35 1.240(6) .
C34 C37 1.533(6) .
C36 F32 1.308(7) .
C36 F31 1.314(6) .
C36 F33 1.325(7) .
C37 F34 1.310(6) .
C37 F35 1.315(6) .
C37 F36 1.332(6) .
N1 C1 1.235(14) .
N1 Se1 1.768(13) .
Se1 Se2 2.328(2) .
Se2 N2 1.760(12) .
N2 C1 1.265(13) .
N2 Mn1 2.281(14) 2_676
C1 C2 1.476(9) .
C2 N4 1.3900 .
C2 N3 1.3900 .
N4 C5 1.3900 .
N4 Mn1 2.289(11) 2_676
C5 C4 1.3900 .
C5 H5A 0.9500 .
C4 C3 1.3900 .
C4 H4A 0.9500 .
C3 N3 1.3900 .
C3 H3A 0.9500 .
Mn2 O25 2.125(3) .
Mn2 O45 2.140(3) .
Mn2 O21 2.149(3) .
Mn2 O41 2.174(3) .
Mn2 N3_2 2.257(9) .
Mn2 N1_2 2.262(11) .
Mn2 N4_2 2.30(2) 2_655
Mn2 N2_2 2.350(11) 2_655
O21 C22 1.252(6) .
C22 C23 1.391(7) .
C22 C26 1.514(8) .
C23 C24 1.369(7) .
C23 H23A 0.9500 .
C24 O25 1.263(5) .
C24 C27 1.520(8) .
C26 F21 1.318(6) .
C26 F22 1.322(7) .
C26 F23 1.326(7) .
C27 F24 1.294(7) .
C27 F26 1.320(6) .
C27 F25 1.325(7) .
O41 C42 1.263(5) .
C42 C43 1.385(7) .
C42 C46 1.530(7) .
C43 C44 1.371(7) .
C43 H43A 0.9500 .
C44 O45 1.258(5) .
C44 C47 1.529(7) .
C46 F41 1.303(6) .
C46 F42 1.322(7) .
C46 F43 1.324(6) .
C47 F44 1.307(6) .
C47 F46 1.313(6) .
C47 F45 1.332(6) .
N1_2 C1_2 1.274(12) .
N1_2 Se1_2 1.784(13) .
Se1_2 Se2_2 2.324(2) .
Se2_2 N2_2 1.765(11) .
N2_2 C1_2 1.259(12) .
N2_2 Mn2 2.349(11) 2_655
C1_2 C2_2 1.481(9) .
C2_2 N4_2 1.3900 .
C2_2 N3_2 1.3900 .
N4_2 C5_2 1.3900 .
N4_2 Mn2 2.297(8) 2_655
C5_2 C4_2 1.3900 .
C5_2 H5A_2 0.9500 .
C4_2 C3_2 1.3900 .
C4_2 H4A_2 0.9500 .
C3_2 N3_2 1.3900 .
C3_2 H3A_2 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O15 Mn1 O11 C12 -2.8(4) . .
O35 Mn1 O11 C12 -81.3(5) . .
O31 Mn1 O11 C12 -147.7(5) . .
N2 Mn1 O11 C12 73.1(9) 2_676 .
N1 Mn1 O11 C12 128.7(9) . .
N4 Mn1 O11 C12 128.8(16) 2_676 .
N3 Mn1 O11 C12 72.4(8) . .
Mn1 O11 C12 C13 4.4(8) . .
Mn1 O11 C12 C16 -176.1(4) . .
O11 C12 C13 C14 -3.0(9) . .
C16 C12 C13 C14 177.5(5) . .
C12 C13 C14 O15 0.9(9) . .
C12 C13 C14 C17 -177.5(5) . .
C13 C14 O15 Mn1 -0.4(8) . .
C17 C14 O15 Mn1 178.0(3) . .
O35 Mn1 O15 C14 148.2(4) . .
O11 Mn1 O15 C14 0.9(4) . .
O31 Mn1 O15 C14 71.8(5) . .
N2 Mn1 O15 C14 -128.7(8) 2_676 .
N1 Mn1 O15 C14 -75.6(8) . .
N4 Mn1 O15 C14 -69.3(11) 2_676 .
N3 Mn1 O15 C14 -133.2(8) . .
O11 C12 C16 F12A 42.9(11) . .
C13 C12 C16 F12A -137.6(9) . .
O11 C12 C16 F12B -159.2(16) . .
C13 C12 C16 F12B 20.3(18) . .
O11 C12 C16 F13A 172.5(9) . .
C13 C12 C16 F13A -8.0(11) . .
O11 C12 C16 F13B -19(2) . .
C13 C12 C16 F13B 160(2) . .
O11 C12 C16 F11A -76.5(7) . .
C13 C12 C16 F11A 103.0(7) . .
O11 C12 C16 F11B 91.5(12) . .
C13 C12 C16 F11B -88.9(12) . .
O15 C14 C17 F14 -65.0(6) . .
C13 C14 C17 F14 113.6(6) . .
O15 C14 C17 F15 54.1(6) . .
C13 C14 C17 F15 -127.3(5) . .
O15 C14 C17 F16 173.5(4) . .
C13 C14 C17 F16 -7.9(7) . .
O15 Mn1 O31 C32 96.7(5) . .
O35 Mn1 O31 C32 17.4(4) . .
O11 Mn1 O31 C32 166.7(5) . .
N2 Mn1 O31 C32 -56.0(8) 2_676 .
N1 Mn1 O31 C32 -107.9(8) . .
N4 Mn1 O31 C32 -113.0(14) 2_676 .
N3 Mn1 O31 C32 -50.8(8) . .
Mn1 O31 C32 C33 -11.7(8) . .
Mn1 O31 C32 C36 167.5(3) . .
O31 C32 C33 C34 -1.4(9) . .
C36 C32 C33 C34 179.5(5) . .
C32 C33 C34 O35 -1.0(9) . .
C32 C33 C34 C37 178.7(5) . .
C33 C34 O35 Mn1 16.1(8) . .
C37 C34 O35 Mn1 -163.6(3) . .
O15 Mn1 O35 C34 -162.7(4) . .
O11 Mn1 O35 C34 -86.7(5) . .
O31 Mn1 O35 C34 -19.3(4) . .
N2 Mn1 O35 C34 113.4(8) 2_676 .
N1 Mn1 O35 C34 56.7(8) . .
N4 Mn1 O35 C34 54.5(13) 2_676 .
N3 Mn1 O35 C34 112.9(8) . .
O31 C32 C36 F32 179.6(5) . .
C33 C32 C36 F32 -1.1(8) . .
O31 C32 C36 F31 -57.5(7) . .
C33 C32 C36 F31 121.8(6) . .
O31 C32 C36 F33 59.4(6) . .
C33 C32 C36 F33 -121.4(5) . .
O35 C34 C37 F34 172.5(5) . .
C33 C34 C37 F34 -7.3(7) . .
O35 C34 C37 F35 50.8(6) . .
C33 C34 C37 F35 -129.0(5) . .
O35 C34 C37 F36 -66.5(6) . .
C33 C34 C37 F36 113.7(5) . .
O15 Mn1 N1 C1 -67.1(12) . .
O35 Mn1 N1 C1 56.9(13) . .
O11 Mn1 N1 C1 -142.4(11) . .
O31 Mn1 N1 C1 132.1(11) . .
N2 Mn1 N1 C1 -7.4(17) 2_676 .
N4 Mn1 N1 C1 -143(24) 2_676 .
N3 Mn1 N1 C1 -3.4(10) . .
O15 Mn1 N1 Se1 109.8(16) . .
O35 Mn1 N1 Se1 -126.1(15) . .
O11 Mn1 N1 Se1 34.5(18) . .
O31 Mn1 N1 Se1 -51.0(17) . .
N2 Mn1 N1 Se1 169(3) 2_676 .
N4 Mn1 N1 Se1 33(23) 2_676 .
N3 Mn1 N1 Se1 173.5(15) . .
C1 N1 Se1 Se2 -0.9(9) . .
Mn1 N1 Se1 Se2 -178.1(17) . .
N1 Se1 Se2 N2 0.6(7) . .
Se1 Se2 N2 C1 -0.4(9) . .
Se1 Se2 N2 Mn1 170.6(18) . 2_676
Se1 N1 C1 N2 1.0(18) . .
Mn1 N1 C1 N2 178(2) . .
Se1 N1 C1 C2 -173.8(12) . .
Mn1 N1 C1 C2 3.3(15) . .
Se2 N2 C1 N1 -0.2(18) . .
Mn1 N2 C1 N1 -171(2) 2_676 .
Se2 N2 C1 C2 174.5(12) . .
Mn1 N2 C1 C2 3.4(14) 2_676 .
N1 C1 C2 N4 175.7(15) . .
N2 C1 C2 N4 -0.4(13) . .
N1 C1 C2 N3 -0.6(13) . .
N2 C1 C2 N3 -176.6(16) . .
N3 C2 N4 C5 0.0 . .
C1 C2 N4 C5 -176.3(12) . .
N3 C2 N4 Mn1 173.7(17) . 2_676
C1 C2 N4 Mn1 -2.6(10) . 2_676
C2 N4 C5 C4 0.0 . .
Mn1 N4 C5 C4 -172.8(19) 2_676 .
N4 C5 C4 C3 0.0 . .
C5 C4 C3 N3 0.0 . .
C4 C3 N3 C2 0.0 . .
C4 C3 N3 Mn1 178.0(18) . .
N4 C2 N3 C3 0.0 . .
C1 C2 N3 C3 176.3(12) . .
N4 C2 N3 Mn1 -178.3(16) . .
C1 C2 N3 Mn1 -2.0(9) . .
O15 Mn1 N3 C3 -39.4(17) . .
O35 Mn1 N3 C3 52.0(16) . .
O11 Mn1 N3 C3 -113.5(15) . .
O31 Mn1 N3 C3 121.5(15) . .
N2 Mn1 N3 C3 -121(16) 2_676 .
N1 Mn1 N3 C3 -175.7(13) . .
N4 Mn1 N3 C3 -172(4) 2_676 .
O15 Mn1 N3 C2 138.8(6) . .
O35 Mn1 N3 C2 -129.8(7) . .
O11 Mn1 N3 C2 64.7(9) . .
O31 Mn1 N3 C2 -60.3(7) . .
N2 Mn1 N3 C2 58(15) 2_676 .
N1 Mn1 N3 C2 2.5(5) . .
N4 Mn1 N3 C2 6(2) 2_676 .
O25 Mn2 O21 C22 6.5(4) . .
O45 Mn2 O21 C22 83.9(4) . .
O41 Mn2 O21 C22 158.2(4) . .
N3_2 Mn2 O21 C22 -62.2(7) . .
N1_2 Mn2 O21 C22 -112.7(6) . .
N4_2 Mn2 O21 C22 -110.1(8) 2_655 .
N2_2 Mn2 O21 C22 -66.2(7) 2_655 .
Mn2 O21 C22 C23 -4.0(8) . .
Mn2 O21 C22 C26 -178.8(3) . .
O21 C22 C23 C24 -3.0(9) . .
C26 C22 C23 C24 171.5(5) . .
C22 C23 C24 O25 4.8(8) . .
C22 C23 C24 C27 -173.0(5) . .
C23 C24 O25 Mn2 0.9(8) . .
C27 C24 O25 Mn2 178.8(4) . .
O45 Mn2 O25 C24 -139.1(4) . .
O21 Mn2 O25 C24 -5.1(4) . .
O41 Mn2 O25 C24 -73.8(5) . .
N3_2 Mn2 O25 C24 139.4(5) . .
N1_2 Mn2 O25 C24 75.4(7) . .
N4_2 Mn2 O25 C24 75.2(6) 2_655 .
N2_2 Mn2 O25 C24 141.3(6) 2_655 .
O21 C22 C26 F21 -158.3(5) . .
C23 C22 C26 F21 26.3(8) . .
O21 C22 C26 F22 81.1(6) . .
C23 C22 C26 F22 -94.3(6) . .
O21 C22 C26 F23 -36.5(7) . .
C23 C22 C26 F23 148.1(5) . .
O25 C24 C27 F24 -68.2(7) . .
C23 C24 C27 F24 109.9(6) . .
O25 C24 C27 F26 169.4(5) . .
C23 C24 C27 F26 -12.5(8) . .
O25 C24 C27 F25 51.9(6) . .
C23 C24 C27 F25 -130.0(5) . .
O25 Mn2 O41 C42 -76.7(5) . .
O45 Mn2 O41 C42 -10.3(4) . .
O21 Mn2 O41 C42 -144.6(4) . .
N3_2 Mn2 O41 C42 63.5(6) . .
N1_2 Mn2 O41 C42 130.1(6) . .
N4_2 Mn2 O41 C42 131.0(6) 2_655 .
N2_2 Mn2 O41 C42 62.7(6) 2_655 .
Mn2 O41 C42 C43 3.9(7) . .
Mn2 O41 C42 C46 -177.4(3) . .
O41 C42 C43 C44 4.3(8) . .
C46 C42 C43 C44 -174.4(5) . .
C42 C43 C44 O45 1.0(9) . .
C42 C43 C44 C47 -178.5(5) . .
C43 C44 O45 Mn2 -13.8(8) . .
C47 C44 O45 Mn2 165.6(3) . .
O25 Mn2 O45 C44 167.1(4) . .
O21 Mn2 O45 C44 91.1(4) . .
O41 Mn2 O45 C44 14.9(4) . .
N3_2 Mn2 O45 C44 -109.4(5) . .
N1_2 Mn2 O45 C44 -63.1(9) . .
N4_2 Mn2 O45 C44 -66.5(10) 2_655 .
N2_2 Mn2 O45 C44 -106.0(5) 2_655 .
O41 C42 C46 F41 36.0(7) . .
C43 C42 C46 F41 -145.1(5) . .
O41 C42 C46 F42 -82.6(5) . .
C43 C42 C46 F42 96.3(5) . .
O41 C42 C46 F43 157.9(5) . .
C43 C42 C46 F43 -23.3(7) . .
O45 C44 C47 F44 52.4(6) . .
C43 C44 C47 F44 -128.1(5) . .
O45 C44 C47 F46 -68.4(6) . .
C43 C44 C47 F46 111.2(5) . .
O45 C44 C47 F45 173.7(4) . .
C43 C44 C47 F45 -6.7(7) . .
O25 Mn2 N1_2 C1_2 75.9(14) . .
O45 Mn2 N1_2 C1_2 -43.9(17) . .
O21 Mn2 N1_2 C1_2 154.9(13) . .
O41 Mn2 N1_2 C1_2 -119.2(13) . .
N3_2 Mn2 N1_2 C1_2 5.2(10) . .
N4_2 Mn2 N1_2 C1_2 80(15) 2_655 .
N2_2 Mn2 N1_2 C1_2 1.2(14) 2_655 .
O25 Mn2 N1_2 Se1_2 -100.1(11) . .
O45 Mn2 N1_2 Se1_2 140.2(7) . .
O21 Mn2 N1_2 Se1_2 -21.1(11) . .
O41 Mn2 N1_2 Se1_2 64.9(11) . .
N3_2 Mn2 N1_2 Se1_2 -170.7(14) . .
N4_2 Mn2 N1_2 Se1_2 -96(16) 2_655 .
N2_2 Mn2 N1_2 Se1_2 -174.7(12) 2_655 .
C1_2 N1_2 Se1_2 Se2_2 4.6(11) . .
Mn2 N1_2 Se1_2 Se2_2 -179.1(11) . .
N1_2 Se1_2 Se2_2 N2_2 -4.8(9) . .
Se1_2 Se2_2 N2_2 C1_2 4.5(10) . .
Se1_2 Se2_2 N2_2 Mn2 -176.2(8) . 2_655
Se2_2 N2_2 C1_2 N1_2 -2.2(17) . .
Mn2 N2_2 C1_2 N1_2 178.4(14) 2_655 .
Se2_2 N2_2 C1_2 C2_2 -179.2(6) . .
Mn2 N2_2 C1_2 C2_2 1.4(14) 2_655 .
Se1_2 N1_2 C1_2 N2_2 -2.8(18) . .
Mn2 N1_2 C1_2 N2_2 -179.1(17) . .
Se1_2 N1_2 C1_2 C2_2 174.2(8) . .
Mn2 N1_2 C1_2 C2_2 -2.2(15) . .
N2_2 C1_2 C2_2 N4_2 -7.3(15) . .
N1_2 C1_2 C2_2 N4_2 175.0(15) . .
N2_2 C1_2 C2_2 N3_2 173.0(15) . .
N1_2 C1_2 C2_2 N3_2 -4.7(15) . .
N3_2 C2_2 N4_2 C5_2 0.0 . .
C1_2 C2_2 N4_2 C5_2 -179.7(6) . .
N3_2 C2_2 N4_2 Mn2 -170.9(11) . 2_655
C1_2 C2_2 N4_2 Mn2 9.3(11) . 2_655
C2_2 N4_2 C5_2 C4_2 0.0 . .
Mn2 N4_2 C5_2 C4_2 169.8(12) 2_655 .
N4_2 C5_2 C4_2 C3_2 0.0 . .
C5_2 C4_2 C3_2 N3_2 0.0 . .
C4_2 C3_2 N3_2 C2_2 0.0 . .
C4_2 C3_2 N3_2 Mn2 169.7(11) . .
N4_2 C2_2 N3_2 C3_2 0.0 . .
C1_2 C2_2 N3_2 C3_2 179.7(6) . .
N4_2 C2_2 N3_2 Mn2 -170.7(10) . .
C1_2 C2_2 N3_2 Mn2 9.0(9) . .
O25 Mn2 N3_2 C3_2 59.8(6) . .
O45 Mn2 N3_2 C3_2 -27.0(6) . .
O21 Mn2 N3_2 C3_2 128.4(5) . .
O41 Mn2 N3_2 C3_2 -101.1(6) . .
N1_2 Mn2 N3_2 C3_2 -177.2(9) . .
N4_2 Mn2 N3_2 C3_2 -179.9(15) 2_655 .
N2_2 Mn2 N3_2 C3_2 -90(10) 2_655 .
O25 Mn2 N3_2 C2_2 -130.0(8) . .
O45 Mn2 N3_2 C2_2 143.2(8) . .
O21 Mn2 N3_2 C2_2 -61.4(10) . .
O41 Mn2 N3_2 C2_2 69.1(8) . .
N1_2 Mn2 N3_2 C2_2 -7.0(3) . .
N4_2 Mn2 N3_2 C2_2 -9.7(9) 2_655 .
N2_2 Mn2 N3_2 C2_2 80(9) 2_655 .
