#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:42:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179390 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/87/4328703.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_4328703
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 S2'
_chemical_formula_sum            'C25 H7 F24 Mn2 N4 O8 S2'
_chemical_formula_weight         1121.35
_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(10)
_cell_angle_beta                 91.913(10)
_cell_angle_gamma                110.860(9)
_cell_formula_units_Z            2
_cell_length_a                   8.9148(14)
_cell_length_b                   12.209(2)
_cell_length_c                   18.562(3)
_cell_measurement_reflns_used    4859
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.70
_cell_volume                     1869.5(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius 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  0.103
_diffrn_reflns_av_sigmaI/netI    0.2149
_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       -22
_diffrn_reflns_number            18090
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_correction_T_min  0.7148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_description       shoebox
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0404P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                2702
_reflns_number_total             6570
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic3000284_si_001_05.cif
_cod_data_source_block           4a
_cod_database_code               4328703
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 0.22933(10) 0.83711(8) 0.38654(5) 0.0397(3) Uani 1 1 d . . .
N50 N 0.395(2) 0.8513(13) 0.4931(9) 0.0348(16) Uiso 0.50 1 d P A -1
S51 S 0.3829(5) 0.7409(4) 0.5400(2) 0.0524(10) Uiso 0.50 1 d P A -1
S52 S 0.5701(5) 0.8474(3) 0.6149(2) 0.0495(9) Uiso 0.50 1 d P A -1
N53 N 0.602(2) 0.9690(11) 0.5793(11) 0.0360(15) Uiso 0.50 1 d P . -1
C54 C 0.502(2) 0.9460(14) 0.5219(10) 0.0316(19) Uiso 0.50 1 d P A -1
C55 C 0.512(2) 1.0489(10) 0.4862(9) 0.0316(19) Uiso 0.50 1 d PG A -1
N56 N 0.6248(17) 1.1608(12) 0.5111(7) 0.0348(16) Uiso 0.50 1 d PG . -1
C57 C 0.6282(13) 1.2570(9) 0.4768(6) 0.0524(10) Uiso 0.50 1 d PG A -1
H57A H 0.7050 1.3335 0.4938 0.063 Uiso 0.50 1 calc PR A -1
C58 C 0.5193(12) 1.2413(8) 0.4176(5) 0.050(4) Uiso 0.50 1 d PG A -1
H58A H 0.5217 1.3071 0.3942 0.060 Uiso 0.50 1 calc PR A -1
C59 C 0.4070(14) 1.1295(10) 0.3928(6) 0.0495(9) Uiso 0.50 1 d PG A -1
H59A H 0.3326 1.1187 0.3524 0.059 Uiso 0.50 1 calc PR A -1
N60 N 0.404(2) 1.0333(8) 0.4271(9) 0.0360(15) Uiso 0.50 1 d PG A -1
O11 O 0.0451(5) 0.7222(3) 0.4417(2) 0.0425(12) Uani 1 1 d . A .
C12 C -0.0900(8) 0.7246(6) 0.4560(3) 0.0389(18) Uani 1 1 d . . .
C13 C -0.1627(7) 0.7996(5) 0.4325(3) 0.0379(17) Uani 1 1 d . A .
H13A H -0.2705 0.7873 0.4432 0.045 Uiso 1 1 calc R . .
C14 C -0.0836(8) 0.8906(6) 0.3943(3) 0.0381(17) Uani 1 1 d . . .
O15 O 0.0565(5) 0.9173(3) 0.3729(2) 0.0398(11) Uani 1 1 d . A .
C16 C -0.1796(9) 0.6330(7) 0.5026(5) 0.058(2) Uani 1 1 d . A .
C17 C -0.1655(8) 0.9739(7) 0.3732(4) 0.0449(19) Uani 1 1 d . A .
F11 F -0.2204(7) 0.5247(5) 0.4650(3) 0.137(2) Uani 1 1 d . . .
F12 F -0.1007(5) 0.6313(5) 0.5581(3) 0.162(3) Uani 1 1 d . . .
F13 F -0.3217(5) 0.6293(4) 0.5167(2) 0.0949(17) Uani 1 1 d . . .
F14 F -0.0945(5) 1.0817(4) 0.4090(2) 0.0837(15) Uani 1 1 d . . .
F15 F -0.1652(4) 0.9827(3) 0.3029(2) 0.0639(12) Uani 1 1 d . . .
F16 F -0.3212(4) 0.9379(3) 0.38815(19) 0.0612(11) Uani 1 1 d . . .
O31 O 0.2894(5) 0.6857(4) 0.3528(2) 0.0475(13) Uani 1 1 d . A .
C32 C 0.3777(7) 0.6708(6) 0.3061(4) 0.0383(18) Uani 1 1 d . . .
C33 C 0.4450(7) 0.7453(6) 0.2534(3) 0.0382(17) Uani 1 1 d . A .
H33A H 0.5160 0.7268 0.2213 0.046 Uiso 1 1 calc R . .
C34 C 0.4079(7) 0.8450(6) 0.2484(3) 0.0372(18) Uani 1 1 d . . .
O35 O 0.3195(5) 0.8853(4) 0.2857(2) 0.0420(12) Uani 1 1 d . A .
C36 C 0.4210(9) 0.5611(7) 0.3079(4) 0.049(2) Uani 1 1 d . A .
C37 C 0.4856(8) 0.9237(7) 0.1909(4) 0.0432(18) Uani 1 1 d . A .
F31 F 0.4961(5) 0.5652(3) 0.3723(2) 0.0710(13) Uani 1 1 d . . .
F32 F 0.5139(5) 0.5446(3) 0.2568(2) 0.0702(12) Uani 1 1 d . . .
F33 F 0.2891(4) 0.4639(3) 0.30091(19) 0.0569(11) Uani 1 1 d . . .
F34 F 0.5942(4) 0.8916(4) 0.1555(2) 0.0659(12) Uani 1 1 d . . .
F35 F 0.5581(4) 1.0372(4) 0.21954(19) 0.0620(12) Uani 1 1 d . . .
F36 F 0.3735(4) 0.9215(3) 0.13954(18) 0.0502(10) Uani 1 1 d . . .
Mn2 Mn 0.81646(11) 0.21294(8) 0.03963(5) 0.0380(3) Uani 1 1 d . . .
N61 N 0.7109(18) 0.0144(11) 0.0186(11) 0.0360(14) Uiso 0.50 1 d P B -1
S62 S 0.8021(4) -0.0821(3) 0.0178(3) 0.0440(9) Uiso 0.50 1 d P B -1
S63 S 0.5942(4) -0.2275(3) -0.0156(2) 0.0457(9) Uiso 0.50 1 d P B -1
N64 N 0.4777(14) -0.1491(12) -0.0158(8) 0.0320(16) Uiso 0.50 1 d P . -1
C65 C 0.5572(16) -0.0410(14) 0.0025(10) 0.0259(19) Uiso 0.50 1 d P B -1
C66 C 0.4676(15) 0.0390(10) 0.0038(9) 0.0259(19) Uiso 0.50 1 d PG B -1
N67 N 0.3031(15) -0.0052(8) -0.0160(10) 0.0360(14) Uiso 0.50 1 d PG . -1
C68 C 0.2189(10) 0.0713(10) -0.0150(8) 0.0440(9) Uiso 0.50 1 d PG B -1
H68A H 0.1064 0.0411 -0.0285 0.053 Uiso 0.50 1 calc PR B -1
C69 C 0.2991(10) 0.1919(9) 0.0059(5) 0.044(4) Uiso 0.50 1 d PG B -1
H69A H 0.2415 0.2442 0.0066 0.052 Uiso 0.50 1 calc PR B -1
C70 C 0.4636(10) 0.2361(8) 0.0257(6) 0.0457(9) Uiso 0.50 1 d PG B -1
H70A H 0.5185 0.3186 0.0400 0.055 Uiso 0.50 1 calc PR B -1
N71 N 0.5479(10) 0.1597(11) 0.0246(7) 0.0320(16) Uiso 0.50 1 d PG B -1
O21 O 1.0029(4) 0.1840(3) 0.1015(2) 0.0416(12) Uani 1 1 d . B .
C22 C 1.0367(7) 0.2039(6) 0.1696(4) 0.0420(19) Uani 1 1 d . . .
C23 C 0.9653(7) 0.2541(5) 0.2218(3) 0.0385(18) Uani 1 1 d . B .
H23A H 0.9974 0.2586 0.2717 0.046 Uiso 1 1 calc R . .
C24 C 0.8471(7) 0.2985(5) 0.2032(4) 0.0368(17) Uani 1 1 d . . .
O25 O 0.7833(5) 0.2931(4) 0.1420(2) 0.0442(12) Uani 1 1 d . B .
C26 C 1.1826(9) 0.1749(8) 0.1940(4) 0.053(2) Uani 1 1 d . B .
C27 C 0.7903(8) 0.3666(7) 0.2644(4) 0.0454(19) Uani 1 1 d . B .
F21 F 1.1857(5) 0.1598(4) 0.2637(2) 0.0938(16) Uani 1 1 d . . .
F22 F 1.3184(4) 0.2641(4) 0.1854(2) 0.0693(13) Uani 1 1 d . . .
F23 F 1.1890(4) 0.0789(4) 0.1549(2) 0.0649(12) Uani 1 1 d . . .
F24 F 0.8393(5) 0.4802(4) 0.2576(2) 0.0910(15) Uani 1 1 d . . .
F25 F 0.6323(4) 0.3287(3) 0.26380(19) 0.0654(12) Uani 1 1 d . . .
F26 F 0.8440(4) 0.3599(4) 0.3311(2) 0.0797(14) Uani 1 1 d . . .
O41 O 0.9590(4) 0.2087(3) -0.0529(2) 0.0399(11) Uani 1 1 d . B .
C42 C 0.9804(7) 0.2679(6) -0.1053(3) 0.0362(17) Uani 1 1 d . . .
C43 C 0.9175(7) 0.3546(6) -0.1166(3) 0.0385(17) Uani 1 1 d . B .
H43A H 0.9352 0.3884 -0.1606 0.046 Uiso 1 1 calc R . .
C44 C 0.8311(7) 0.3929(5) -0.0665(4) 0.0359(17) Uani 1 1 d . . .
O45 O 0.7973(4) 0.3611(3) -0.0050(2) 0.0429(12) Uani 1 1 d . B .
C46 C 1.0880(8) 0.2400(7) -0.1604(4) 0.0439(19) Uani 1 1 d . B .
C47 C 0.7632(8) 0.4867(6) -0.0835(4) 0.0399(17) Uani 1 1 d . B .
F41 F 1.0704(5) 0.1275(4) -0.1705(2) 0.0742(13) Uani 1 1 d . . .
F42 F 1.2424(4) 0.3007(4) -0.13772(19) 0.0674(12) Uani 1 1 d . . .
F43 F 1.0659(4) 0.2692(3) -0.22618(19) 0.0629(12) Uani 1 1 d . . .
F44 F 0.8096(4) 0.5801(3) -0.0322(2) 0.0644(12) Uani 1 1 d . . .
F45 F 0.8060(4) 0.5276(3) -0.1470(2) 0.0557(11) Uani 1 1 d . . .
F46 F 0.6026(4) 0.4424(3) -0.08814(19) 0.0555(11) 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'
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'
S S 0.1246 0.1234 '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'
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 O11 82.53(15) . .
O15 Mn1 O35 90.12(15) . .
O11 Mn1 O35 147.75(16) . .
O15 Mn1 O31 144.51(16) . .
O11 Mn1 O31 85.93(16) . .
O35 Mn1 O31 82.05(16) . .
O15 Mn1 N56 128.8(11) . 2_676
O11 Mn1 N56 80.4(8) . 2_676
O35 Mn1 N56 126.7(10) . 2_676
O31 Mn1 N56 81.6(9) . 2_676
O15 Mn1 N53 82.4(5) . 2_676
O11 Mn1 N53 130.7(6) . 2_676
O35 Mn1 N53 78.7(5) . 2_676
O31 Mn1 N53 129.0(6) . 2_676
N56 Mn1 N53 73.6(6) 2_676 2_676
O15 Mn1 N60 83.5(5) . .
O11 Mn1 N60 128.7(5) . .
O35 Mn1 N60 81.1(5) . .
O31 Mn1 N60 128.7(5) . .
N56 Mn1 N60 71.0(4) 2_676 .
N53 Mn1 N60 2.7(8) 2_676 .
O15 Mn1 N50 128.3(5) . .
O11 Mn1 N50 83.7(4) . .
O35 Mn1 N50 124.0(5) . .
O31 Mn1 N50 83.3(4) . .
N56 Mn1 N50 3.7(7) 2_676 .
N53 Mn1 N50 70.1(4) 2_676 .
N60 Mn1 N50 67.5(6) . .
C54 N50 S51 111.1(8) . .
C54 N50 Mn1 123.4(9) . .
S51 N50 Mn1 125.5(7) . .
N50 S51 S52 92.9(5) . .
N53 S52 S51 96.0(5) . .
C54 N53 S52 108.8(8) . .
C54 N53 Mn1 117.8(10) . 2_676
S52 N53 Mn1 133.3(9) . 2_676
N50 C54 N53 131.2(11) . .
N50 C54 C55 114.1(9) . .
N53 C54 C55 114.6(10) . .
N56 C55 N60 120.0 . .
N56 C55 C54 121.7(6) . .
N60 C55 C54 118.3(6) . .
C55 N56 C57 120.0 . .
C55 N56 Mn1 112.3(6) . 2_676
C57 N56 Mn1 127.5(7) . 2_676
N56 C57 C58 120.0 . .
N56 C57 H57A 120.0 . .
C58 C57 H57A 120.0 . .
C59 C58 C57 120.0 . .
C59 C58 H58A 120.0 . .
C57 C58 H58A 120.0 . .
C58 C59 N60 120.0 . .
C58 C59 H59A 120.0 . .
N60 C59 H59A 120.0 . .
C59 N60 C55 120.0 . .
C59 N60 Mn1 123.5(7) . .
C55 N60 Mn1 116.4(7) . .
C12 O11 Mn1 130.3(4) . .
O11 C12 C13 127.1(6) . .
O11 C12 C16 113.8(6) . .
C13 C12 C16 119.1(6) . .
C14 C13 C12 122.2(6) . .
C14 C13 H13A 118.9 . .
C12 C13 H13A 118.9 . .
O15 C14 C13 127.8(6) . .
O15 C14 C17 112.1(6) . .
C13 C14 C17 120.1(6) . .
C14 O15 Mn1 129.8(4) . .
F12 C16 F13 111.2(7) . .
F12 C16 F11 105.3(7) . .
F13 C16 F11 98.5(6) . .
F12 C16 C12 114.4(6) . .
F13 C16 C12 116.1(6) . .
F11 C16 C12 109.6(7) . .
F15 C17 F14 107.7(6) . .
F15 C17 F16 105.9(5) . .
F14 C17 F16 106.5(6) . .
F15 C17 C14 112.5(6) . .
F14 C17 C14 111.4(5) . .
F16 C17 C14 112.4(6) . .
C32 O31 Mn1 130.0(4) . .
O31 C32 C33 127.2(6) . .
O31 C32 C36 115.2(6) . .
C33 C32 C36 117.6(6) . .
C34 C33 C32 120.2(6) . .
C34 C33 H33A 119.9 . .
C32 C33 H33A 119.9 . .
O35 C34 C33 129.7(6) . .
O35 C34 C37 112.1(6) . .
C33 C34 C37 118.2(6) . .
C34 O35 Mn1 127.5(4) . .
F32 C36 F33 106.9(6) . .
F32 C36 F31 107.5(6) . .
F33 C36 F31 105.8(6) . .
F32 C36 C32 114.9(6) . .
F33 C36 C32 110.9(6) . .
F31 C36 C32 110.4(6) . .
F34 C37 F35 107.3(6) . .
F34 C37 F36 106.1(5) . .
F35 C37 F36 106.1(5) . .
F34 C37 C34 114.1(6) . .
F35 C37 C34 112.0(6) . .
F36 C37 C34 110.8(5) . .
O25 Mn2 O45 87.46(16) . .
O25 Mn2 O21 82.61(16) . .
O45 Mn2 O21 134.23(15) . .
O25 Mn2 O41 151.12(15) . .
O45 Mn2 O41 81.78(15) . .
O21 Mn2 O41 85.88(15) . .
O25 Mn2 N71 82.4(3) . .
O45 Mn2 N71 79.2(3) . .
O21 Mn2 N71 142.3(3) . .
O41 Mn2 N71 121.3(3) . .
O25 Mn2 N61 116.7(6) . .
O45 Mn2 N61 139.1(5) . .
O21 Mn2 N61 83.8(4) . .
O41 Mn2 N61 88.1(5) . .
N71 Mn2 N61 72.6(6) . .
O25 Mn2 N67 116.6(7) . 2_655
O45 Mn2 N67 137.4(6) . 2_655
O21 Mn2 N67 85.8(4) . 2_655
O41 Mn2 N67 88.7(6) . 2_655
N71 Mn2 N67 70.6(3) . 2_655
N61 Mn2 N67 2.1(7) . 2_655
O25 Mn2 N64 85.8(4) . 2_655
O45 Mn2 N64 79.2(3) . 2_655
O21 Mn2 N64 143.6(3) . 2_655
O41 Mn2 N64 118.0(4) . 2_655
N71 Mn2 N64 3.4(6) . 2_655
N61 Mn2 N64 71.0(4) . 2_655
N67 Mn2 N64 69.0(5) 2_655 2_655
C65 N61 S62 109.8(8) . .
C65 N61 Mn2 120.8(10) . .
S62 N61 Mn2 129.4(8) . .
N61 S62 S63 94.3(5) . .
N64 S63 S62 94.2(5) . .
C65 N64 S63 111.2(9) . .
C65 N64 Mn2 118.5(8) . 2_655
S63 N64 Mn2 130.2(7) . 2_655
N64 C65 N61 130.4(11) . .
N64 C65 C66 116.7(9) . .
N61 C65 C66 112.8(9) . .
N67 C66 N71 120.0 . .
N67 C66 C65 120.3(6) . .
N71 C66 C65 119.7(6) . .
C66 N67 C68 120.0 . .
C66 N67 Mn2 115.2(6) . 2_655
C68 N67 Mn2 124.6(6) . 2_655
C69 C68 N67 120.0 . .
C69 C68 H68A 120.0 . .
N67 C68 H68A 120.0 . .
C70 C69 C68 120.0 . .
C70 C69 H69A 120.0 . .
C68 C69 H69A 120.0 . .
C69 C70 N71 120.0 . .
C69 C70 H70A 120.0 . .
N71 C70 H70A 120.0 . .
C70 N71 C66 120.0 . .
C70 N71 Mn2 126.0(6) . .
C66 N71 Mn2 113.5(6) . .
C22 O21 Mn2 128.8(4) . .
O21 C22 C23 127.9(6) . .
O21 C22 C26 113.8(7) . .
C23 C22 C26 118.1(6) . .
C22 C23 C24 121.8(6) . .
C22 C23 H23A 119.1 . .
C24 C23 H23A 119.1 . .
O25 C24 C23 127.9(7) . .
O25 C24 C27 114.3(6) . .
C23 C24 C27 117.8(6) . .
C24 O25 Mn2 130.5(4) . .
F21 C26 F23 108.2(6) . .
F21 C26 F22 107.1(6) . .
F23 C26 F22 106.6(6) . .
F21 C26 C22 112.6(6) . .
F23 C26 C22 112.3(6) . .
F22 C26 C22 109.7(6) . .
F25 C27 F24 106.7(6) . .
F25 C27 F26 106.2(6) . .
F24 C27 F26 106.4(6) . .
F25 C27 C24 112.2(6) . .
F24 C27 C24 110.9(6) . .
F26 C27 C24 114.0(6) . .
C42 O41 Mn2 129.5(4) . .
O41 C42 C43 126.9(6) . .
O41 C42 C46 114.6(6) . .
C43 C42 C46 118.5(6) . .
C44 C43 C42 122.5(6) . .
C44 C43 H43A 118.8 . .
C42 C43 H43A 118.8 . .
O45 C44 C43 128.5(6) . .
O45 C44 C47 112.1(6) . .
C43 C44 C47 119.4(6) . .
C44 O45 Mn2 129.3(4) . .
F41 C46 F42 106.7(6) . .
F41 C46 F43 106.4(6) . .
F42 C46 F43 106.2(5) . .
F41 C46 C42 113.4(6) . .
F42 C46 C42 109.9(6) . .
F43 C46 C42 113.8(6) . .
F44 C47 F46 106.8(6) . .
F44 C47 F45 106.9(5) . .
F46 C47 F45 106.4(5) . .
F44 C47 C44 112.3(5) . .
F46 C47 C44 110.6(5) . .
F45 C47 C44 113.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O15 2.121(4) .
Mn1 O11 2.125(4) .
Mn1 O35 2.125(4) .
Mn1 O31 2.135(5) .
Mn1 N56 2.26(3) 2_676
Mn1 N53 2.308(13) 2_676
Mn1 N60 2.361(9) .
Mn1 N50 2.380(12) .
N50 C54 1.255(13) .
N50 S51 1.661(11) .
S51 S52 2.073(5) .
S52 N53 1.632(11) .
N53 C54 1.300(12) .
N53 Mn1 2.308(12) 2_676
C54 C55 1.462(10) .
C55 N56 1.3900 .
C55 N60 1.3900 .
N56 C57 1.3900 .
N56 Mn1 2.259(8) 2_676
C57 C58 1.3900 .
C57 H57A 0.9500 .
C58 C59 1.3900 .
C58 H58A 0.9500 .
C59 N60 1.3900 .
C59 H59A 0.9500 .
O11 C12 1.251(7) .
C12 C13 1.394(8) .
C12 C16 1.506(8) .
C13 C14 1.374(7) .
C13 H13A 0.9500 .
C14 O15 1.264(6) .
C14 C17 1.524(8) .
C16 F12 1.234(8) .
C16 F13 1.288(7) .
C16 F11 1.341(9) .
C17 F15 1.323(7) .
C17 F14 1.324(7) .
C17 F16 1.347(6) .
O31 C32 1.232(7) .
C32 C33 1.414(8) .
C32 C36 1.522(9) .
C33 C34 1.382(8) .
C33 H33A 0.9500 .
C34 O35 1.256(7) .
C34 C37 1.534(8) .
C36 F32 1.324(7) .
C36 F33 1.330(7) .
C36 F31 1.339(7) .
C37 F34 1.332(7) .
C37 F35 1.338(7) .
C37 F36 1.349(6) .
Mn2 O25 2.115(4) .
Mn2 O45 2.131(4) .
Mn2 O21 2.142(4) .
Mn2 O41 2.177(4) .
Mn2 N71 2.245(8) .
Mn2 N61 2.247(12) .
Mn2 N67 2.36(2) 2_655
Mn2 N64 2.463(11) 2_655
N61 C65 1.300(12) .
N61 S62 1.652(12) .
S62 S63 2.073(5) .
S63 N64 1.645(11) .
N64 C65 1.254(12) .
N64 Mn2 2.463(11) 2_655
C65 C66 1.464(11) .
C66 N67 1.3900 .
C66 N71 1.3900 .
N67 C68 1.3900 .
N67 Mn2 2.356(9) 2_655
C68 C69 1.3900 .
C68 H68A 0.9500 .
C69 C70 1.3900 .
C69 H69A 0.9500 .
C70 N71 1.3900 .
C70 H70A 0.9500 .
O21 C22 1.266(7) .
C22 C23 1.379(8) .
C22 C26 1.531(9) .
C23 C24 1.395(8) .
C23 H23A 0.9500 .
C24 O25 1.238(6) .
C24 C27 1.536(9) .
C26 F21 1.328(7) .
C26 F23 1.328(8) .
C26 F22 1.338(7) .
C27 F25 1.315(7) .
C27 F24 1.320(7) .
C27 F26 1.334(6) .
O41 C42 1.257(6) .
C42 C43 1.395(8) .
C42 C46 1.516(8) .
C43 C44 1.372(8) .
C43 H43A 0.9500 .
C44 O45 1.259(6) .
C44 C47 1.530(8) .
C46 F41 1.316(7) .
C46 F42 1.336(6) .
C46 F43 1.338(6) .
C47 F44 1.328(7) .
C47 F46 1.335(6) .
C47 F45 1.347(6) .
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 N50 C54 -65.0(14) . .
O11 Mn1 N50 C54 -140.3(13) . .
O35 Mn1 N50 C54 57.4(14) . .
O31 Mn1 N50 C54 133.0(13) . .
N56 Mn1 N50 C54 -165(21) 2_676 .
N53 Mn1 N50 C54 -2.8(16) 2_676 .
N60 Mn1 N50 C54 -3.8(10) . .
O15 Mn1 N50 S51 113.6(10) . .
O11 Mn1 N50 S51 38.3(11) . .
O35 Mn1 N50 S51 -124.0(10) . .
O31 Mn1 N50 S51 -48.4(11) . .
N56 Mn1 N50 S51 14(21) 2_676 .
N53 Mn1 N50 S51 175.8(16) 2_676 .
N60 Mn1 N50 S51 174.8(13) . .
C54 N50 S51 S52 -1.3(11) . .
Mn1 N50 S51 S52 179.9(11) . .
N50 S51 S52 N53 1.3(8) . .
S51 S52 N53 C54 -1.0(10) . .
S51 S52 N53 Mn1 175.6(15) . 2_676
S51 N50 C54 N53 1.0(18) . .
Mn1 N50 C54 N53 179.8(14) . .
S51 N50 C54 C55 -176.1(8) . .
Mn1 N50 C54 C55 2.7(17) . .
S52 N53 C54 N50 0.2(18) . .
Mn1 N53 C54 N50 -177.0(17) 2_676 .
S52 N53 C54 C55 177.3(9) . .
Mn1 N53 C54 C55 0.1(15) 2_676 .
N50 C54 C55 N56 -180.0(16) . .
N53 C54 C55 N56 2.4(16) . .
N50 C54 C55 N60 1.5(17) . .
N53 C54 C55 N60 -176.1(13) . .
N60 C55 N56 C57 0.0 . .
C54 C55 N56 C57 -178.5(9) . .
N60 C55 N56 Mn1 174.9(10) . 2_676
C54 C55 N56 Mn1 -3.6(9) . 2_676
C55 N56 C57 C58 0.0 . .
Mn1 N56 C57 C58 -174.0(12) 2_676 .
N56 C57 C58 C59 0.0 . .
C57 C58 C59 N60 0.0 . .
C58 C59 N60 C55 0.0 . .
C58 C59 N60 Mn1 -176.4(13) . .
N56 C55 N60 C59 0.0 . .
C54 C55 N60 C59 178.5(9) . .
N56 C55 N60 Mn1 176.7(13) . .
C54 C55 N60 Mn1 -4.8(11) . .
O15 Mn1 N60 C59 -43.1(9) . .
O11 Mn1 N60 C59 -118.1(8) . .
O35 Mn1 N60 C59 48.1(9) . .
O31 Mn1 N60 C59 120.3(8) . .
N56 Mn1 N60 C59 -178(2) 2_676 .
N53 Mn1 N60 C59 22(21) 2_676 .
N50 Mn1 N60 C59 -179.3(10) . .
O15 Mn1 N60 C55 140.4(7) . .
O11 Mn1 N60 C55 65.4(9) . .
O35 Mn1 N60 C55 -128.5(8) . .
O31 Mn1 N60 C55 -56.2(9) . .
N56 Mn1 N60 C55 5.5(13) 2_676 .
N53 Mn1 N60 C55 -154(23) 2_676 .
N50 Mn1 N60 C55 4.2(5) . .
O15 Mn1 O11 C12 -3.4(5) . .
O35 Mn1 O11 C12 -81.7(6) . .
O31 Mn1 O11 C12 -149.8(5) . .
N56 Mn1 O11 C12 128.1(10) 2_676 .
N53 Mn1 O11 C12 69.7(8) 2_676 .
N60 Mn1 O11 C12 72.0(7) . .
N50 Mn1 O11 C12 126.6(7) . .
Mn1 O11 C12 C13 6.8(10) . .
Mn1 O11 C12 C16 -174.5(5) . .
O11 C12 C13 C14 -6.2(11) . .
C16 C12 C13 C14 175.2(6) . .
C12 C13 C14 O15 3.0(11) . .
C12 C13 C14 C17 -176.8(6) . .
C13 C14 O15 Mn1 -0.7(10) . .
C17 C14 O15 Mn1 179.2(4) . .
O11 Mn1 O15 C14 0.5(5) . .
O35 Mn1 O15 C14 149.0(5) . .
O31 Mn1 O15 C14 72.6(6) . .
N56 Mn1 O15 C14 -70.8(9) 2_676 .
N53 Mn1 O15 C14 -132.5(7) 2_676 .
N60 Mn1 O15 C14 -130.0(7) . .
N50 Mn1 O15 C14 -75.4(7) . .
O11 C12 C16 F12 50.7(10) . .
C13 C12 C16 F12 -130.5(8) . .
O11 C12 C16 F13 -177.7(7) . .
C13 C12 C16 F13 1.0(11) . .
O11 C12 C16 F11 -67.3(8) . .
C13 C12 C16 F11 111.5(7) . .
O15 C14 C17 F15 53.1(8) . .
C13 C14 C17 F15 -127.0(6) . .
O15 C14 C17 F14 -67.9(7) . .
C13 C14 C17 F14 111.9(7) . .
O15 C14 C17 F16 172.6(5) . .
C13 C14 C17 F16 -7.6(9) . .
O15 Mn1 O31 C32 96.2(5) . .
O11 Mn1 O31 C32 167.3(5) . .
O35 Mn1 O31 C32 17.3(5) . .
N56 Mn1 O31 C32 -111.8(10) 2_676 .
N53 Mn1 O31 C32 -51.0(8) 2_676 .
N60 Mn1 O31 C32 -54.5(8) . .
N50 Mn1 O31 C32 -108.5(7) . .
Mn1 O31 C32 C33 -10.9(9) . .
Mn1 O31 C32 C36 167.4(4) . .
O31 C32 C33 C34 -2.9(10) . .
C36 C32 C33 C34 178.9(5) . .
C32 C33 C34 O35 1.0(10) . .
C32 C33 C34 C37 179.3(5) . .
C33 C34 O35 Mn1 14.2(9) . .
C37 C34 O35 Mn1 -164.2(4) . .
O15 Mn1 O35 C34 -163.6(5) . .
O11 Mn1 O35 C34 -87.5(6) . .
O31 Mn1 O35 C34 -18.4(5) . .
N56 Mn1 O35 C34 54.8(9) 2_676 .
N53 Mn1 O35 C34 114.2(7) 2_676 .
N60 Mn1 O35 C34 113.0(7) . .
N50 Mn1 O35 C34 57.9(7) . .
O31 C32 C36 F32 179.0(5) . .
C33 C32 C36 F32 -2.6(9) . .
O31 C32 C36 F33 57.7(8) . .
C33 C32 C36 F33 -123.9(6) . .
O31 C32 C36 F31 -59.2(8) . .
C33 C32 C36 F31 119.2(6) . .
O35 C34 C37 F34 172.9(5) . .
C33 C34 C37 F34 -5.7(9) . .
O35 C34 C37 F35 50.8(7) . .
C33 C34 C37 F35 -127.8(6) . .
O35 C34 C37 F36 -67.5(7) . .
C33 C34 C37 F36 113.9(6) . .
O25 Mn2 N61 C65 76.8(12) . .
O45 Mn2 N61 C65 -43.5(15) . .
O21 Mn2 N61 C65 155.3(11) . .
O41 Mn2 N61 C65 -118.6(11) . .
N71 Mn2 N61 C65 5.1(9) . .
N67 Mn2 N61 C65 -10(30) 2_655 .
N64 Mn2 N61 C65 2.0(11) 2_655 .
O25 Mn2 N61 S62 -105.0(13) . .
O45 Mn2 N61 S62 134.7(9) . .
O21 Mn2 N61 S62 -26.5(12) . .
O41 Mn2 N61 S62 59.6(13) . .
N71 Mn2 N61 S62 -176.7(14) . .
N67 Mn2 N61 S62 168(32) 2_655 .
N64 Mn2 N61 S62 -179.8(16) 2_655 .
C65 N61 S62 S63 3.1(9) . .
Mn2 N61 S62 S63 -175.3(13) . .
N61 S62 S63 N64 -2.0(7) . .
S62 S63 N64 C65 0.4(10) . .
S62 S63 N64 Mn2 -176.0(9) . 2_655
S63 N64 C65 N61 2.3(17) . .
Mn2 N64 C65 N61 179.2(11) 2_655 .
S63 N64 C65 C66 179.4(7) . .
Mn2 N64 C65 C66 -3.7(15) 2_655 .
S62 N61 C65 N64 -4.1(16) . .
Mn2 N61 C65 N64 174.4(16) . .
S62 N61 C65 C66 178.7(8) . .
Mn2 N61 C65 C66 -2.8(15) . .
N64 C65 C66 N67 -1.2(16) . .
N61 C65 C66 N67 176.5(12) . .
N64 C65 C66 N71 179.1(15) . .
N61 C65 C66 N71 -3.3(14) . .
N71 C66 N67 C68 0.0 . .
C65 C66 N67 C68 -179.8(8) . .
N71 C66 N67 Mn2 -174.8(11) . 2_655
C65 C66 N67 Mn2 5.5(10) . 2_655
C66 N67 C68 C69 0.0 . .
Mn2 N67 C68 C69 174.3(12) 2_655 .
N67 C68 C69 C70 0.0 . .
C68 C69 C70 N71 0.0 . .
C69 C70 N71 C66 0.0 . .
C69 C70 N71 Mn2 171.2(9) . .
N67 C66 N71 C70 0.0 . .
C65 C66 N71 C70 179.8(8) . .
N67 C66 N71 Mn2 -172.3(8) . .
C65 C66 N71 Mn2 7.5(8) . .
O25 Mn2 N71 C70 60.9(7) . .
O45 Mn2 N71 C70 -27.9(7) . .
O21 Mn2 N71 C70 128.3(6) . .
O41 Mn2 N71 C70 -101.3(7) . .
N61 Mn2 N71 C70 -177.9(7) . .
N67 Mn2 N71 C70 -177.4(16) 2_655 .
N64 Mn2 N71 C70 -117(10) 2_655 .
O25 Mn2 N71 C66 -127.4(6) . .
O45 Mn2 N71 C66 143.8(6) . .
O21 Mn2 N71 C66 -60.0(8) . .
O41 Mn2 N71 C66 70.4(7) . .
N61 Mn2 N71 C66 -6.2(3) . .
N67 Mn2 N71 C66 -5.6(11) 2_655 .
N64 Mn2 N71 C66 55(9) 2_655 .
O25 Mn2 O21 C22 6.4(5) . .
O45 Mn2 O21 C22 85.5(5) . .
O41 Mn2 O21 C22 159.9(5) . .
N71 Mn2 O21 C22 -60.9(7) . .
N61 Mn2 O21 C22 -111.6(7) . .
N67 Mn2 O21 C22 -111.1(8) 2_655 .
N64 Mn2 O21 C22 -66.0(8) 2_655 .
Mn2 O21 C22 C23 -2.8(9) . .
Mn2 O21 C22 C26 -178.4(4) . .
O21 C22 C23 C24 -4.6(10) . .
C26 C22 C23 C24 170.8(6) . .
C22 C23 C24 O25 5.3(10) . .
C22 C23 C24 C27 -172.4(6) . .
C23 C24 O25 Mn2 1.7(9) . .
C27 C24 O25 Mn2 179.6(4) . .
O45 Mn2 O25 C24 -141.2(5) . .
O21 Mn2 O25 C24 -6.0(5) . .
O41 Mn2 O25 C24 -73.3(6) . .
N71 Mn2 O25 C24 139.3(6) . .
N61 Mn2 O25 C24 73.2(7) . .
N67 Mn2 O25 C24 75.5(6) 2_655 .
N64 Mn2 O25 C24 139.5(6) 2_655 .
O21 C22 C26 F21 -159.8(6) . .
C23 C22 C26 F21 24.1(9) . .
O21 C22 C26 F23 -37.4(8) . .
C23 C22 C26 F23 146.6(6) . .
O21 C22 C26 F22 81.0(8) . .
C23 C22 C26 F22 -95.1(7) . .
O25 C24 C27 F25 51.4(8) . .
C23 C24 C27 F25 -130.5(6) . .
O25 C24 C27 F24 -67.8(7) . .
C23 C24 C27 F24 110.3(6) . .
O25 C24 C27 F26 172.2(5) . .
C23 C24 C27 F26 -9.8(9) . .
O25 Mn2 O41 C42 -77.1(5) . .
O45 Mn2 O41 C42 -7.9(5) . .
O21 Mn2 O41 C42 -143.7(5) . .
N71 Mn2 O41 C42 64.2(6) . .
N61 Mn2 O41 C42 132.4(6) . .
N67 Mn2 O41 C42 130.4(6) 2_655 .
N64 Mn2 O41 C42 65.2(6) 2_655 .
Mn2 O41 C42 C43 1.1(9) . .
Mn2 O41 C42 C46 -179.6(4) . .
O41 C42 C43 C44 5.2(10) . .
C46 C42 C43 C44 -174.1(6) . .
C42 C43 C44 O45 1.4(10) . .
C42 C43 C44 C47 -178.8(6) . .
C43 C44 O45 Mn2 -13.6(9) . .
C47 C44 O45 Mn2 166.6(4) . .
O25 Mn2 O45 C44 166.8(5) . .
O21 Mn2 O45 C44 89.7(5) . .
O41 Mn2 O45 C44 13.7(5) . .
N71 Mn2 O45 C44 -110.4(6) . .
N61 Mn2 O45 C44 -63.6(9) . .
N67 Mn2 O45 C44 -65.3(10) 2_655 .
N64 Mn2 O45 C44 -107.0(6) 2_655 .
O41 C42 C46 F41 35.8(8) . .
C43 C42 C46 F41 -144.8(6) . .
O41 C42 C46 F42 -83.4(7) . .
C43 C42 C46 F42 96.0(6) . .
O41 C42 C46 F43 157.6(5) . .
C43 C42 C46 F43 -23.0(9) . .
O45 C44 C47 F44 54.8(7) . .
C43 C44 C47 F44 -125.0(6) . .
O45 C44 C47 F46 -64.4(7) . .
C43 C44 C47 F46 115.8(6) . .
O45 C44 C47 F45 176.1(5) . .
C43 C44 C47 F45 -3.7(8) . .
