#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:46:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179708 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/11/7001133.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_7001133
loop_
_publ_author_name
'Hearns, Nigel G. R.'
'Clérac, Rodolphe'
'Jennings, Michael'
'Preuss, Kathryn E.'
_publ_section_title
;
 Manipulating the crystal packing of pyDTDA radical ligand coordination
 complexes with Mn(ii) and Ni(ii)
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3193
_journal_page_last               3203
_journal_paper_doi               10.1039/b817214e
_journal_year                    2009
_chemical_formula_moiety         'C17 H5 F12 Mn N4 O4 S2'
_chemical_formula_sum            'C17 H5 F12 Mn N4 O4 S2'
_chemical_formula_weight         676.31
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.067(7)
_cell_angle_beta                 97.411(10)
_cell_angle_gamma                100.982(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4705(12)
_cell_length_b                   9.8813(18)
_cell_length_c                   14.402(3)
_cell_measurement_reflns_used    49814
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.04
_cell_volume                     1156.5(4)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7771
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_correction_T_min  0.8431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         3975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0527P)²+2.5946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                3054
_reflns_number_total             3975
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b817214e.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7001133
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
Mn Mn -0.27861(8) -0.59310(7) 0.73320(5) 0.0356(2) Uani 1 1 d . . .
N1 N -0.4393(4) -0.7236(4) 0.6002(2) 0.0326(8) Uani 1 1 d . . .
S2 S -0.56474(13) -0.87455(12) 0.59207(8) 0.0376(3) Uani 1 1 d . . .
S3 S -0.63578(13) -0.89247(12) 0.44570(8) 0.0386(3) Uani 1 1 d . . .
N4 N -0.5218(4) -0.7430(4) 0.4368(3) 0.0366(8) Uani 1 1 d . . .
C5 C -0.4303(5) -0.6772(4) 0.5179(3) 0.0298(9) Uani 1 1 d . . .
C6 C -0.3058(5) -0.5486(4) 0.5189(3) 0.0308(9) Uani 1 1 d . . .
C7 C -0.2809(5) -0.4978(4) 0.4361(3) 0.0365(10) Uani 1 1 d . . .
H7A H -0.3500 -0.5393 0.3777 0.044 Uiso 1 1 calc R . .
C8 C -0.1525(5) -0.3846(4) 0.4399(3) 0.0368(10) Uani 1 1 d . . .
H8A H -0.1316 -0.3471 0.3843 0.044 Uiso 1 1 calc R . .
C9 C -0.0561(5) -0.3282(5) 0.5270(3) 0.0371(10) Uani 1 1 d . . .
C10 C -0.0919(5) -0.3803(4) 0.6084(3) 0.0345(10) Uani 1 1 d . . .
H10A H -0.0284 -0.3370 0.6681 0.041 Uiso 1 1 calc R . .
N11 N -0.2150(4) -0.4912(3) 0.6043(2) 0.0316(8) Uani 1 1 d . . .
C12 C 0.0855(6) -0.2170(5) 0.5331(3) 0.0388(10) Uani 1 1 d . . .
N13 N 0.1992(5) -0.1327(4) 0.5337(3) 0.0438(9) Uani 1 1 d . . .
O21 O -0.1401(4) -0.4211(3) 0.8307(2) 0.0415(7) Uani 1 1 d . . .
C22 C -0.1911(5) -0.3525(5) 0.8965(3) 0.0394(10) Uani 1 1 d . A .
C23 C -0.3518(5) -0.3513(5) 0.9079(3) 0.0431(11) Uani 1 1 d . . .
H23A H -0.3725 -0.3011 0.9646 0.052 Uiso 1 1 calc R . .
C24 C -0.4824(5) -0.4216(5) 0.8386(3) 0.0387(10) Uani 1 1 d . . .
O25 O -0.4788(3) -0.4954(3) 0.7610(2) 0.0387(7) Uani 1 1 d . . .
C26 C -0.0550(6) -0.2593(5) 0.9716(3) 0.0476(12) Uani 1 1 d . . .
C27 C -0.6538(6) -0.4101(6) 0.8567(4) 0.0487(12) Uani 1 1 d . . .
F21A F -0.1024(7) -0.1624(7) 1.0288(4) 0.0504(16) Uiso 0.53 1 d P A 1
F22A F 0.0612(9) -0.1846(8) 0.9295(5) 0.058(2) Uiso 0.53 1 d P A 1
F23A F 0.0248(9) -0.3449(8) 1.0221(5) 0.052(2) Uiso 0.53 1 d P A 1
F21B F 0.0497(9) -0.3222(9) 1.0059(6) 0.047(2) Uiso 0.47 1 d P A 2
F22B F -0.1158(7) -0.2058(7) 1.0501(4) 0.0424(16) Uiso 0.47 1 d P A 2
F23B F 0.0221(11) -0.1577(9) 0.9344(6) 0.063(3) Uiso 0.47 1 d P A 2
F24 F -0.7383(4) -0.3784(5) 0.7821(2) 0.0891(13) Uani 1 1 d . . .
F25 F -0.7336(4) -0.5286(4) 0.8736(3) 0.0943(13) Uani 1 1 d . . .
F26 F -0.6563(4) -0.3130(4) 0.9281(3) 0.0847(12) Uani 1 1 d . . .
O31 O -0.3881(4) -0.7504(3) 0.8069(2) 0.0434(8) Uani 1 1 d . . .
C32 C -0.3506(5) -0.8631(5) 0.8170(3) 0.0391(11) Uani 1 1 d . . .
C33 C -0.2136(5) -0.9108(5) 0.7929(3) 0.0402(11) Uani 1 1 d . . .
H33A H -0.1986 -0.9992 0.8067 0.048 Uiso 1 1 calc R . .
C34 C -0.0989(5) -0.8336(5) 0.7497(3) 0.0371(10) Uani 1 1 d . . .
O35 O -0.0959(3) -0.7161(3) 0.7250(2) 0.0383(7) Uani 1 1 d . . .
C36 C -0.4740(7) -0.9653(6) 0.8565(4) 0.0529(13) Uani 1 1 d . . .
C37 C 0.0445(6) -0.8967(5) 0.7248(3) 0.0453(11) Uani 1 1 d . . .
F31 F -0.5665(5) -1.0580(4) 0.7853(3) 0.1048(15) Uani 1 1 d . . .
F32 F -0.5748(4) -0.9030(4) 0.9004(2) 0.0663(9) Uani 1 1 d . . .
F33 F -0.4031(5) -1.0325(5) 0.9165(3) 0.0997(15) Uani 1 1 d . . .
F34 F 0.0497(4) -1.0171(4) 0.7553(3) 0.0741(10) Uani 1 1 d . . .
F35 F 0.0371(3) -0.9217(3) 0.63046(19) 0.0543(7) Uani 1 1 d . . .
F36 F 0.1866(3) -0.8097(3) 0.7588(2) 0.0638(8) 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
_geom_angle_publ_flag
O21 Mn O31 110.01(13) . . ?
O21 Mn O35 98.18(12) . . ?
O31 Mn O35 83.73(12) . . ?
O21 Mn O25 83.56(12) . . ?
O31 Mn O25 85.16(12) . . ?
O35 Mn O25 168.67(11) . . ?
O21 Mn N1 161.39(12) . . ?
O31 Mn N1 86.04(12) . . ?
O35 Mn N1 92.75(12) . . ?
O25 Mn N1 88.67(12) . . ?
O21 Mn N11 92.80(12) . . ?
O31 Mn N11 157.19(13) . . ?
O35 Mn N11 93.05(12) . . ?
O25 Mn N11 98.06(12) . . ?
N1 Mn N11 71.53(12) . . ?
C5 N1 S2 114.7(3) . . ?
C5 N1 Mn 118.2(3) . . ?
S2 N1 Mn 127.08(18) . . ?
N1 S2 S3 93.37(13) . . ?
N4 S3 S2 95.32(14) . . ?
C5 N4 S3 113.4(3) . . ?
N4 C5 N1 123.1(4) . . ?
N4 C5 C6 119.6(4) . . ?
N1 C5 C6 117.2(3) . . ?
N11 C6 C7 123.2(4) . . ?
N11 C6 C5 115.4(3) . . ?
C7 C6 C5 121.2(4) . . ?
C6 C7 C8 118.7(4) . . ?
C6 C7 H7A 120.6 . . ?
C8 C7 H7A 120.6 . . ?
C9 C8 C7 118.0(4) . . ?
C9 C8 H8A 121.0 . . ?
C7 C8 H8A 121.0 . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 C12 119.8(4) . . ?
C10 C9 C12 119.8(4) . . ?
N11 C10 C9 121.4(4) . . ?
N11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C6 N11 C10 118.1(3) . . ?
C6 N11 Mn 117.4(3) . . ?
C10 N11 Mn 124.5(3) . . ?
N13 C12 C9 176.5(5) . . ?
C22 O21 Mn 125.8(3) . . ?
O21 C22 C23 128.3(4) . . ?
O21 C22 C26 113.7(4) . . ?
C23 C22 C26 118.0(4) . . ?
C24 C23 C22 121.9(4) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
O25 C24 C23 128.0(4) . . ?
O25 C24 C27 114.2(4) . . ?
C23 C24 C27 117.8(4) . . ?
C24 O25 Mn 123.7(3) . . ?
F21B C26 F23B 107.5(7) . . ?
F21B C26 F21A 119.1(6) . . ?
F23B C26 F21A 87.6(6) . . ?
F21B C26 F22A 89.7(6) . . ?
F23B C26 F22A 19.9(5) . . ?
F21A C26 F22A 104.3(6) . . ?
F21B C26 F22B 103.7(6) . . ?
F23B C26 F22B 110.4(6) . . ?
F21A C26 F22B 23.9(3) . . ?
F22A C26 F22B 124.9(6) . . ?
F21B C26 F23A 16.2(5) . . ?
F23B C26 F23A 123.1(6) . . ?
F21A C26 F23A 112.2(5) . . ?
F22A C26 F23A 105.8(6) . . ?
F22B C26 F23A 92.8(5) . . ?
F21B C26 C22 114.4(5) . . ?
F23B C26 C22 109.5(5) . . ?
F21A C26 C22 114.8(5) . . ?
F22A C26 C22 110.7(5) . . ?
F22B C26 C22 111.3(4) . . ?
F23A C26 C22 108.6(5) . . ?
F25 C27 F26 107.5(4) . . ?
F25 C27 F24 107.6(4) . . ?
F26 C27 F24 105.5(5) . . ?
F25 C27 C24 110.8(4) . . ?
F26 C27 C24 114.0(4) . . ?
F24 C27 C24 111.0(4) . . ?
C32 O31 Mn 128.9(3) . . ?
O31 C32 C33 128.0(4) . . ?
O31 C32 C36 115.6(4) . . ?
C33 C32 C36 116.3(4) . . ?
C34 C33 C32 122.3(4) . . ?
C34 C33 H33A 118.9 . . ?
C32 C33 H33A 118.9 . . ?
O35 C34 C33 129.1(4) . . ?
O35 C34 C37 112.8(4) . . ?
C33 C34 C37 118.0(4) . . ?
C34 O35 Mn 127.3(3) . . ?
F33 C36 F32 107.6(4) . . ?
F33 C36 F31 108.7(5) . . ?
F32 C36 F31 105.9(5) . . ?
F33 C36 C32 112.3(4) . . ?
F32 C36 C32 112.6(4) . . ?
F31 C36 C32 109.4(4) . . ?
F36 C37 F34 107.5(4) . . ?
F36 C37 F35 106.0(4) . . ?
F34 C37 F35 106.9(4) . . ?
F36 C37 C34 112.0(4) . . ?
F34 C37 C34 114.1(4) . . ?
F35 C37 C34 109.9(4) . . ?
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
Mn O21 2.093(3) . ?
Mn O31 2.138(3) . ?
Mn O35 2.148(3) . ?
Mn O25 2.158(3) . ?
Mn N1 2.269(3) . ?
Mn N11 2.309(3) . ?
N1 C5 1.336(5) . ?
N1 S2 1.638(3) . ?
S2 S3 2.0893(16) . ?
S3 N4 1.635(4) . ?
N4 C5 1.322(5) . ?
C5 C6 1.486(6) . ?
C6 N11 1.349(5) . ?
C6 C7 1.382(6) . ?
C7 C8 1.393(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.385(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.389(6) . ?
C9 C12 1.448(6) . ?
C10 N11 1.349(5) . ?
C10 H10A 0.9500 . ?
C12 N13 1.145(6) . ?
O21 C22 1.257(5) . ?
C22 C23 1.394(6) . ?
C22 C26 1.531(6) . ?
C23 C24 1.389(6) . ?
C23 H23A 0.9500 . ?
C24 O25 1.253(5) . ?
C24 C27 1.530(6) . ?
C26 F21B 1.264(9) . ?
C26 F23B 1.308(10) . ?
C26 F21A 1.329(7) . ?
C26 F22A 1.373(9) . ?
C26 F22B 1.380(8) . ?
C26 F23A 1.402(9) . ?
C27 F25 1.306(6) . ?
C27 F26 1.309(6) . ?
C27 F24 1.323(6) . ?
O31 C32 1.237(5) . ?
C32 C33 1.399(6) . ?
C32 C36 1.533(7) . ?
C33 C34 1.385(6) . ?
C33 H33A 0.9500 . ?
C34 O35 1.258(5) . ?
C34 C37 1.527(6) . ?
C36 F33 1.314(6) . ?
C36 F32 1.318(6) . ?
C36 F31 1.327(6) . ?
C37 F36 1.328(6) . ?
C37 F34 1.331(5) . ?
C37 F35 1.337(5) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O21 Mn N1 C5 29.1(6) . . . . ?
O31 Mn N1 C5 179.5(3) . . . . ?
O35 Mn N1 C5 -97.0(3) . . . . ?
O25 Mn N1 C5 94.3(3) . . . . ?
N11 Mn N1 C5 -4.7(3) . . . . ?
O21 Mn N1 S2 -152.9(3) . . . . ?
O31 Mn N1 S2 -2.6(2) . . . . ?
O35 Mn N1 S2 81.0(2) . . . . ?
O25 Mn N1 S2 -87.8(2) . . . . ?
N11 Mn N1 S2 173.3(3) . . . . ?
C5 N1 S2 S3 -1.1(3) . . . . ?
Mn N1 S2 S3 -179.15(19) . . . . ?
N1 S2 S3 N4 -0.96(18) . . . . ?
S2 S3 N4 C5 2.9(3) . . . . ?
S3 N4 C5 N1 -4.7(5) . . . . ?
S3 N4 C5 C6 172.7(3) . . . . ?
S2 N1 C5 N4 3.8(5) . . . . ?
Mn N1 C5 N4 -178.0(3) . . . . ?
S2 N1 C5 C6 -173.6(3) . . . . ?
Mn N1 C5 C6 4.6(5) . . . . ?
N4 C5 C6 N11 -178.1(4) . . . . ?
N1 C5 C6 N11 -0.5(5) . . . . ?
N4 C5 C6 C7 -1.5(6) . . . . ?
N1 C5 C6 C7 176.0(4) . . . . ?
N11 C6 C7 C8 2.2(6) . . . . ?
C5 C6 C7 C8 -174.1(4) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C7 C8 C9 C10 -2.6(6) . . . . ?
C7 C8 C9 C12 175.6(4) . . . . ?
C8 C9 C10 N11 3.6(6) . . . . ?
C12 C9 C10 N11 -174.7(4) . . . . ?
C7 C6 N11 C10 -1.3(6) . . . . ?
C5 C6 N11 C10 175.1(4) . . . . ?
C7 C6 N11 Mn 179.9(3) . . . . ?
C5 C6 N11 Mn -3.6(5) . . . . ?
C9 C10 N11 C6 -1.6(6) . . . . ?
C9 C10 N11 Mn 177.1(3) . . . . ?
O21 Mn N11 C6 -165.4(3) . . . . ?
O31 Mn N11 C6 15.2(5) . . . . ?
O35 Mn N11 C6 96.2(3) . . . . ?
O25 Mn N11 C6 -81.5(3) . . . . ?
N1 Mn N11 C6 4.4(3) . . . . ?
O21 Mn N11 C10 15.9(3) . . . . ?
O31 Mn N11 C10 -163.5(3) . . . . ?
O35 Mn N11 C10 -82.4(3) . . . . ?
O25 Mn N11 C10 99.8(3) . . . . ?
N1 Mn N11 C10 -174.3(4) . . . . ?
C8 C9 C12 N13 -42(8) . . . . ?
C10 C9 C12 N13 136(8) . . . . ?
O31 Mn O21 C22 -55.5(4) . . . . ?
O35 Mn O21 C22 -141.8(3) . . . . ?
O25 Mn O21 C22 26.9(3) . . . . ?
N1 Mn O21 C22 92.8(5) . . . . ?
N11 Mn O21 C22 124.7(4) . . . . ?
Mn O21 C22 C23 -15.8(7) . . . . ?
Mn O21 C22 C26 164.6(3) . . . . ?
O21 C22 C23 C24 -6.2(8) . . . . ?
C26 C22 C23 C24 173.5(4) . . . . ?
C22 C23 C24 O25 1.9(8) . . . . ?
C22 C23 C24 C27 -178.2(4) . . . . ?
C23 C24 O25 Mn 22.2(7) . . . . ?
C27 C24 O25 Mn -157.7(3) . . . . ?
O21 Mn O25 C24 -29.8(3) . . . . ?
O31 Mn O25 C24 81.0(3) . . . . ?
O35 Mn O25 C24 69.8(7) . . . . ?
N1 Mn O25 C24 167.2(3) . . . . ?
N11 Mn O25 C24 -121.7(3) . . . . ?
O21 C22 C26 F21B -52.3(7) . . . . ?
C23 C22 C26 F21B 128.0(6) . . . . ?
O21 C22 C26 F23B 68.4(7) . . . . ?
C23 C22 C26 F23B -111.3(6) . . . . ?
O21 C22 C26 F21A 164.9(5) . . . . ?
C23 C22 C26 F21A -14.8(7) . . . . ?
O21 C22 C26 F22A 47.2(6) . . . . ?
C23 C22 C26 F22A -132.5(6) . . . . ?
O21 C22 C26 F22B -169.3(5) . . . . ?
C23 C22 C26 F22B 11.0(7) . . . . ?
O21 C22 C26 F23A -68.6(6) . . . . ?
C23 C22 C26 F23A 111.8(6) . . . . ?
O25 C24 C27 F25 70.9(5) . . . . ?
C23 C24 C27 F25 -109.0(5) . . . . ?
O25 C24 C27 F26 -167.6(4) . . . . ?
C23 C24 C27 F26 12.5(7) . . . . ?
O25 C24 C27 F24 -48.6(6) . . . . ?
C23 C24 C27 F24 131.5(5) . . . . ?
O21 Mn O31 C32 -105.5(4) . . . . ?
O35 Mn O31 C32 -9.1(4) . . . . ?
O25 Mn O31 C32 173.2(4) . . . . ?
N1 Mn O31 C32 84.2(4) . . . . ?
N11 Mn O31 C32 73.9(5) . . . . ?
Mn O31 C32 C33 8.6(7) . . . . ?
Mn O31 C32 C36 -168.2(3) . . . . ?
O31 C32 C33 C34 -1.9(7) . . . . ?
C36 C32 C33 C34 174.9(4) . . . . ?
C32 C33 C34 O35 -0.6(7) . . . . ?
C32 C33 C34 C37 -178.9(4) . . . . ?
C33 C34 O35 Mn -3.9(7) . . . . ?
C37 C34 O35 Mn 174.5(3) . . . . ?
O21 Mn O35 C34 116.1(3) . . . . ?
O31 Mn O35 C34 6.7(3) . . . . ?
O25 Mn O35 C34 18.0(8) . . . . ?
N1 Mn O35 C34 -79.0(3) . . . . ?
N11 Mn O35 C34 -150.6(3) . . . . ?
O31 C32 C36 F33 -141.4(5) . . . . ?
C33 C32 C36 F33 41.4(6) . . . . ?
O31 C32 C36 F32 -19.6(6) . . . . ?
C33 C32 C36 F32 163.2(4) . . . . ?
O31 C32 C36 F31 97.8(5) . . . . ?
C33 C32 C36 F31 -79.4(5) . . . . ?
O35 C34 C37 F36 53.8(5) . . . . ?
C33 C34 C37 F36 -127.7(4) . . . . ?
O35 C34 C37 F34 176.2(4) . . . . ?
C33 C34 C37 F34 -5.3(6) . . . . ?
O35 C34 C37 F35 -63.8(5) . . . . ?
C33 C34 C37 F35 114.7(4) . . . . ?
