#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:46:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179708 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/11/7001131.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_7001131
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_absolute_configuration ad
_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           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 116.07(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8158(4)
_cell_length_b                   19.9593(15)
_cell_length_c                   8.6633(7)
_cell_measurement_reflns_used    31490
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.04
_cell_volume                     1214.0(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      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8785
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.8171
_exptl_absorpt_correction_T_min  0.7295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 1917 Friedel pairs, 876-881'
_refine_ls_abs_structure_Flack   0.11(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4122
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0617
_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)+(0.0441P)²+6.2374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                3539
_reflns_number_total             4122
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b817214e.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        1213.9(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7001131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.89718(16) 0.88117(6) 0.51449(15) 0.0295(3) Uani 1 1 d . . .
N1 N 1.1688(9) 0.9283(3) 0.5433(9) 0.0314(15) Uani 1 1 d . . .
S2 S 1.2310(3) 1.00730(10) 0.5895(3) 0.0346(5) Uani 1 1 d . . .
S3 S 1.4889(3) 0.99497(10) 0.5771(3) 0.0406(5) Uani 1 1 d . . .
N4 N 1.4613(10) 0.9159(3) 0.5323(10) 0.0417(18) Uani 1 1 d . . .
C5 C 1.2974(10) 0.8905(4) 0.5200(10) 0.0292(17) Uani 1 1 d . . .
C6 C 1.2509(11) 0.8197(4) 0.4762(10) 0.0274(17) Uani 1 1 d . . .
N7 N 1.0850(9) 0.7994(3) 0.4710(8) 0.0296(15) Uani 1 1 d . . .
C8 C 1.0395(12) 0.7336(4) 0.4414(11) 0.0355(19) Uani 1 1 d . . .
H8A H 0.9243 0.7182 0.4410 0.043 Uiso 1 1 calc R . .
C9 C 1.1559(12) 0.6880(4) 0.4117(11) 0.036(2) Uani 1 1 d . . .
H9A H 1.1211 0.6421 0.3911 0.043 Uiso 1 1 calc R . .
C10 C 1.3204(12) 0.7103(4) 0.4125(12) 0.039(2) Uani 1 1 d . . .
C11 C 1.3749(12) 0.7761(4) 0.4482(10) 0.0316(18) Uani 1 1 d . . .
H11A H 1.4924 0.7915 0.4537 0.038 Uiso 1 1 calc R . .
C12 C 1.4501(13) 0.6666(4) 0.3831(11) 0.037(2) Uani 1 1 d . . .
N13 N 1.5523(12) 0.6326(4) 0.3579(11) 0.0455(19) Uani 1 1 d . . .
O21 O 0.6781(8) 0.8383(3) 0.2882(7) 0.0361(13) Uani 1 1 d . . .
F21 F 0.5448(9) 0.7748(3) -0.0286(9) 0.0709(19) Uani 1 1 d . . .
F22 F 0.3153(8) 0.8457(3) -0.1292(6) 0.0524(14) Uani 1 1 d . . .
C22 C 0.5666(11) 0.8658(4) 0.1519(10) 0.0324(19) Uani 1 1 d . . .
F23 F 0.3411(8) 0.7781(3) 0.0721(7) 0.0541(14) Uani 1 1 d . . .
C23 C 0.5434(11) 0.9346(4) 0.1107(11) 0.0354(19) Uani 1 1 d . . .
H23A H 0.4558 0.9483 -0.0015 0.042 Uiso 1 1 calc R . .
F24 F 0.5209(8) 1.0852(3) 0.2688(7) 0.0557(14) Uani 1 1 d . . .
C24 C 0.6469(11) 0.9827(4) 0.2320(11) 0.0326(19) Uani 1 1 d . . .
O25 O 0.7675(8) 0.9735(3) 0.3834(7) 0.0342(13) Uani 1 1 d . . .
F25 F 0.5044(9) 1.0670(3) 0.0168(7) 0.0551(15) Uani 1 1 d . . .
F26 F 0.7721(8) 1.0908(3) 0.2292(7) 0.0520(13) Uani 1 1 d . . .
C26 C 0.4422(12) 0.8159(5) 0.0136(11) 0.039(2) Uani 1 1 d . . .
C27 C 0.6104(13) 1.0575(4) 0.1830(12) 0.042(2) Uani 1 1 d . . .
O31 O 0.8477(8) 0.8019(3) 0.6531(7) 0.0346(13) Uani 1 1 d . . .
F31 F 0.9993(8) 0.6897(3) 0.8461(9) 0.0618(16) Uani 1 1 d . . .
F32 F 0.9179(9) 0.7233(3) 1.0387(6) 0.0579(16) Uani 1 1 d . . .
C32 C 0.8835(12) 0.7991(4) 0.8122(11) 0.0357(19) Uani 1 1 d . . .
F33 F 0.7045(8) 0.7006(3) 0.7840(7) 0.0545(15) Uani 1 1 d . . .
C33 C 0.9214(12) 0.8524(4) 0.9261(11) 0.037(2) Uani 1 1 d . . .
H33A H 0.9330 0.8442 1.0383 0.044 Uiso 1 1 calc R . .
C34 C 0.9426(11) 0.9171(4) 0.8800(10) 0.0317(19) Uani 1 1 d . . .
F34 F 1.1387(8) 1.0074(3) 1.0289(8) 0.0672(17) Uani 1 1 d . . .
O35 O 0.9319(8) 0.9363(3) 0.7391(7) 0.0349(13) Uani 1 1 d . . .
F35 F 1.0201(10) 0.9498(3) 1.1685(7) 0.0710(18) Uani 1 1 d . . .
F36 F 0.8471(9) 1.0146(3) 0.9695(8) 0.0632(17) Uani 1 1 d . . .
C36 C 0.8765(13) 0.7277(4) 0.8726(12) 0.041(2) Uani 1 1 d . . .
C37 C 0.9916(12) 0.9736(5) 1.0126(11) 0.038(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'
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
O31 Mn O21 87.1(2) . . ?
O31 Mn O35 81.4(2) . . ?
O21 Mn O35 140.2(2) . . ?
O31 Mn O25 140.4(2) . . ?
O21 Mn O25 81.8(2) . . ?
O35 Mn O25 83.3(2) . . ?
O31 Mn N1 130.7(2) . . ?
O21 Mn N1 127.7(2) . . ?
O35 Mn N1 87.0(2) . . ?
O25 Mn N1 84.4(2) . . ?
O31 Mn N7 81.6(2) . . ?
O21 Mn N7 83.0(2) . . ?
O35 Mn N7 131.9(2) . . ?
O25 Mn N7 133.8(2) . . ?
N1 Mn N7 71.3(2) . . ?
C5 N1 S2 114.5(5) . . ?
C5 N1 Mn 118.9(5) . . ?
S2 N1 Mn 126.5(4) . . ?
N1 S2 S3 93.6(3) . . ?
N4 S3 S2 95.6(3) . . ?
C5 N4 S3 114.3(6) . . ?
N4 C5 N1 122.0(7) . . ?
N4 C5 C6 120.3(7) . . ?
N1 C5 C6 117.7(6) . . ?
N7 C6 C11 122.6(7) . . ?
N7 C6 C5 115.2(7) . . ?
C11 C6 C5 122.1(7) . . ?
C6 N7 C8 117.9(7) . . ?
C6 N7 Mn 116.8(5) . . ?
C8 N7 Mn 125.2(5) . . ?
N7 C8 C9 122.1(8) . . ?
N7 C8 H8A 118.9 . . ?
C9 C8 H8A 118.9 . . ?
C10 C9 C8 118.6(8) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
C9 C10 C11 120.9(8) . . ?
C9 C10 C12 122.6(8) . . ?
C11 C10 C12 116.5(8) . . ?
C10 C11 C6 117.6(8) . . ?
C10 C11 H11A 121.2 . . ?
C6 C11 H11A 121.2 . . ?
N13 C12 C10 179.0(10) . . ?
C22 O21 Mn 129.7(5) . . ?
O21 C22 C23 128.9(7) . . ?
O21 C22 C26 113.2(7) . . ?
C23 C22 C26 117.9(7) . . ?
C24 C23 C22 120.9(7) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
O25 C24 C23 127.8(7) . . ?
O25 C24 C27 113.3(7) . . ?
C23 C24 C27 118.9(7) . . ?
C24 O25 Mn 129.8(5) . . ?
F21 C26 F22 108.5(7) . . ?
F21 C26 F23 106.8(8) . . ?
F22 C26 F23 106.2(7) . . ?
F21 C26 C22 111.7(7) . . ?
F22 C26 C22 113.0(7) . . ?
F23 C26 C22 110.3(7) . . ?
F25 C27 F26 108.4(7) . . ?
F25 C27 F24 108.3(7) . . ?
F26 C27 F24 106.7(7) . . ?
F25 C27 C24 112.9(7) . . ?
F26 C27 C24 111.4(7) . . ?
F24 C27 C24 108.9(7) . . ?
C32 O31 Mn 129.3(5) . . ?
O31 C32 C33 127.3(8) . . ?
O31 C32 C36 112.7(7) . . ?
C33 C32 C36 119.9(8) . . ?
C34 C33 C32 121.6(8) . . ?
C34 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
O35 C34 C33 127.2(8) . . ?
O35 C34 C37 113.3(7) . . ?
C33 C34 C37 119.5(7) . . ?
C34 O35 Mn 131.1(5) . . ?
F31 C36 F32 107.4(8) . . ?
F31 C36 F33 106.9(7) . . ?
F32 C36 F33 107.4(7) . . ?
F31 C36 C32 109.8(7) . . ?
F32 C36 C32 113.8(7) . . ?
F33 C36 C32 111.1(7) . . ?
F34 C37 F36 108.7(8) . . ?
F34 C37 F35 109.1(7) . . ?
F36 C37 F35 104.3(7) . . ?
F34 C37 C34 112.6(7) . . ?
F36 C37 C34 110.3(7) . . ?
F35 C37 C34 111.5(7) . . ?
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 O31 2.121(6) . ?
Mn O21 2.135(6) . ?
Mn O35 2.146(6) . ?
Mn O25 2.168(6) . ?
Mn N1 2.234(7) . ?
Mn N7 2.334(6) . ?
N1 C5 1.342(10) . ?
N1 S2 1.646(7) . ?
S2 S3 2.080(3) . ?
S3 N4 1.617(7) . ?
N4 C5 1.337(10) . ?
C5 C6 1.467(11) . ?
C6 N7 1.340(10) . ?
C6 C11 1.400(11) . ?
N7 C8 1.355(10) . ?
C8 C9 1.390(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.357(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.374(12) . ?
C10 C12 1.441(13) . ?
C11 H11A 0.9500 . ?
C12 N13 1.140(11) . ?
O21 C22 1.245(9) . ?
F21 C26 1.306(10) . ?
F22 C26 1.338(10) . ?
C22 C23 1.411(12) . ?
C22 C26 1.533(11) . ?
F23 C26 1.342(10) . ?
C23 C24 1.390(12) . ?
C23 H23A 0.9500 . ?
F24 C27 1.343(10) . ?
C24 O25 1.247(10) . ?
C24 C27 1.544(12) . ?
F25 C27 1.321(11) . ?
F26 C27 1.324(10) . ?
O31 C32 1.282(10) . ?
F31 C36 1.321(10) . ?
F32 C36 1.331(10) . ?
C32 C33 1.392(12) . ?
C32 C36 1.526(12) . ?
F33 C36 1.335(10) . ?
C33 C34 1.383(12) . ?
C33 H33A 0.9500 . ?
C34 O35 1.246(10) . ?
C34 C37 1.533(12) . ?
F34 C37 1.287(11) . ?
F35 C37 1.354(10) . ?
F36 C37 1.309(10) . ?
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
O31 Mn N1 C5 61.7(7) . . . . ?
O21 Mn N1 C5 -63.6(7) . . . . ?
O35 Mn N1 C5 137.7(6) . . . . ?
O25 Mn N1 C5 -138.8(6) . . . . ?
N7 Mn N1 C5 1.3(5) . . . . ?
O31 Mn N1 S2 -119.1(4) . . . . ?
O21 Mn N1 S2 115.6(4) . . . . ?
O35 Mn N1 S2 -43.1(4) . . . . ?
O25 Mn N1 S2 40.4(4) . . . . ?
N7 Mn N1 S2 -179.4(5) . . . . ?
C5 N1 S2 S3 0.7(6) . . . . ?
Mn N1 S2 S3 -178.6(4) . . . . ?
N1 S2 S3 N4 -0.6(4) . . . . ?
S2 S3 N4 C5 0.4(7) . . . . ?
S3 N4 C5 N1 0.0(11) . . . . ?
S3 N4 C5 C6 178.6(6) . . . . ?
S2 N1 C5 N4 -0.6(10) . . . . ?
Mn N1 C5 N4 178.8(6) . . . . ?
S2 N1 C5 C6 -179.2(5) . . . . ?
Mn N1 C5 C6 0.1(9) . . . . ?
N4 C5 C6 N7 178.7(7) . . . . ?
N1 C5 C6 N7 -2.7(10) . . . . ?
N4 C5 C6 C11 0.9(12) . . . . ?
N1 C5 C6 C11 179.6(7) . . . . ?
C11 C6 N7 C8 1.6(11) . . . . ?
C5 C6 N7 C8 -176.1(7) . . . . ?
C11 C6 N7 Mn -178.5(6) . . . . ?
C5 C6 N7 Mn 3.8(8) . . . . ?
O31 Mn N7 C6 -141.0(6) . . . . ?
O21 Mn N7 C6 130.9(6) . . . . ?
O35 Mn N7 C6 -70.5(6) . . . . ?
O25 Mn N7 C6 59.3(6) . . . . ?
N1 Mn N7 C6 -2.8(5) . . . . ?
O31 Mn N7 C8 38.9(6) . . . . ?
O21 Mn N7 C8 -49.2(6) . . . . ?
O35 Mn N7 C8 109.3(7) . . . . ?
O25 Mn N7 C8 -120.8(6) . . . . ?
N1 Mn N7 C8 177.1(7) . . . . ?
C6 N7 C8 C9 -2.0(12) . . . . ?
Mn N7 C8 C9 178.1(6) . . . . ?
N7 C8 C9 C10 0.0(13) . . . . ?
C8 C9 C10 C11 2.4(13) . . . . ?
C8 C9 C10 C12 179.9(8) . . . . ?
C9 C10 C11 C6 -2.7(13) . . . . ?
C12 C10 C11 C6 179.6(7) . . . . ?
N7 C6 C11 C10 0.6(12) . . . . ?
C5 C6 C11 C10 178.2(7) . . . . ?
C9 C10 C12 N13 120(64) . . . . ?
C11 C10 C12 N13 -62(64) . . . . ?
O31 Mn O21 C22 151.0(7) . . . . ?
O35 Mn O21 C22 78.2(8) . . . . ?
O25 Mn O21 C22 9.1(7) . . . . ?
N1 Mn O21 C22 -67.3(8) . . . . ?
N7 Mn O21 C22 -127.1(7) . . . . ?
Mn O21 C22 C23 -4.7(13) . . . . ?
Mn O21 C22 C26 174.6(5) . . . . ?
O21 C22 C23 C24 -3.0(14) . . . . ?
C26 C22 C23 C24 177.7(8) . . . . ?
C22 C23 C24 O25 0.6(13) . . . . ?
C22 C23 C24 C27 -177.5(8) . . . . ?
C23 C24 O25 Mn 9.1(12) . . . . ?
C27 C24 O25 Mn -172.8(5) . . . . ?
O31 Mn O25 C24 -86.5(7) . . . . ?
O21 Mn O25 C24 -11.3(7) . . . . ?
O35 Mn O25 C24 -154.3(7) . . . . ?
N1 Mn O25 C24 118.1(7) . . . . ?
N7 Mn O25 C24 60.8(7) . . . . ?
O21 C22 C26 F21 -60.8(10) . . . . ?
C23 C22 C26 F21 118.6(9) . . . . ?
O21 C22 C26 F22 176.5(7) . . . . ?
C23 C22 C26 F22 -4.1(11) . . . . ?
O21 C22 C26 F23 57.8(10) . . . . ?
C23 C22 C26 F23 -122.8(8) . . . . ?
O25 C24 C27 F25 170.6(7) . . . . ?
C23 C24 C27 F25 -11.0(11) . . . . ?
O25 C24 C27 F26 48.4(10) . . . . ?
C23 C24 C27 F26 -133.3(8) . . . . ?
O25 C24 C27 F24 -69.0(9) . . . . ?
C23 C24 C27 F24 109.3(9) . . . . ?
O21 Mn O31 C32 -156.8(7) . . . . ?
O35 Mn O31 C32 -15.0(7) . . . . ?
O25 Mn O31 C32 -83.4(8) . . . . ?
N1 Mn O31 C32 63.5(8) . . . . ?
N7 Mn O31 C32 119.8(7) . . . . ?
Mn O31 C32 C33 17.0(13) . . . . ?
Mn O31 C32 C36 -164.6(5) . . . . ?
O31 C32 C33 C34 -6.4(14) . . . . ?
C36 C32 C33 C34 175.2(8) . . . . ?
C32 C33 C34 O35 0.0(14) . . . . ?
C32 C33 C34 C37 -177.8(8) . . . . ?
C33 C34 O35 Mn -4.8(13) . . . . ?
C37 C34 O35 Mn 173.0(5) . . . . ?
O31 Mn O35 C34 9.5(7) . . . . ?
O21 Mn O35 C34 84.3(7) . . . . ?
O25 Mn O35 C34 152.9(7) . . . . ?
N1 Mn O35 C34 -122.4(7) . . . . ?
N7 Mn O35 C34 -61.0(7) . . . . ?
O31 C32 C36 F31 58.0(10) . . . . ?
C33 C32 C36 F31 -123.4(9) . . . . ?
O31 C32 C36 F32 178.4(7) . . . . ?
C33 C32 C36 F32 -3.0(12) . . . . ?
O31 C32 C36 F33 -60.2(10) . . . . ?
C33 C32 C36 F33 118.4(9) . . . . ?
O35 C34 C37 F34 -51.0(10) . . . . ?
C33 C34 C37 F34 127.0(9) . . . . ?
O35 C34 C37 F36 70.5(10) . . . . ?
C33 C34 C37 F36 -111.4(9) . . . . ?
O35 C34 C37 F35 -174.0(7) . . . . ?
C33 C34 C37 F35 4.0(11) . . . . ?
