#------------------------------------------------------------------------------
#$Date: 2021-07-06 10:12:02 +0300 (Tue, 06 Jul 2021) $
#$Revision: 267278 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/39/1563960.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_1563960
loop_
_publ_author_name
'Deawati, Yusi'
'Onggo, Djulia'
'Mulyani, Irma'
'Hastiawan, Iwan'
'Kurnia, Dikdik'
'Lönnecke, Peter'
'Schmorl, Sara'
'Kersting, Berthold'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 Synthesis, crystal structures, and superoxide dismutase activity of two
 new multinuclear manganese(III)-salen-4,4′-bipyridine complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              353
_journal_page_last               357
_journal_paper_doi               10.1016/j.ica.2018.06.018
_journal_volume                  482
_journal_year                    2018
_chemical_formula_sum            'C27.5 H29 F6 Mn N4 O4 P'
_chemical_formula_weight         679.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.939(3)
_cell_angle_beta                 105.231(5)
_cell_angle_gamma                101.932(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9522(6)
_cell_length_b                   11.7888(4)
_cell_length_c                   15.4129(7)
_cell_measurement_reflns_used    4490
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.585
_cell_measurement_theta_min      2.613
_cell_volume                     1439.34(14)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
;
 SHELXT-2014
 Program for Crystal Structure Analysis (Release 2014-4)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2015, A71, 3 - 8
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0729169
_diffrn_orient_matrix_UB_12      -0.0127448
_diffrn_orient_matrix_UB_13      -0.0381012
_diffrn_orient_matrix_UB_21      0.0421229
_diffrn_orient_matrix_UB_22      -0.0088957
_diffrn_orient_matrix_UB_23      -0.033189
_diffrn_orient_matrix_UB_31      -0.0179386
_diffrn_orient_matrix_UB_32      -0.0637396
_diffrn_orient_matrix_UB_33      -0.005999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16890
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         32.4
_diffrn_reflns_theta_min         1.884
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.97458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense brown'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.7
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9371
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0585P)²+0.7550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0
_reflns_number_gt                6368
_reflns_number_total             9371
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2018-482-353.cif
_cod_data_source_block           x2419fin
_cod_original_cell_volume        1439.34(13)
_cod_original_formula_sum        'C27.50 H29 F6 Mn N4 O4 P'
_cod_database_code               1563960
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.03183(4) 0.36306(3) 0.18630(3) 0.02619(10) Uani 1 1 d . . . . .
P1 P 0.5023(3) 0.21620(11) 0.40290(9) 0.0391(4) Uani 0.876(8) 1 d D . P A 1
F1 F 0.4041(5) 0.0804(2) 0.3868(2) 0.0793(13) Uani 0.876(8) 1 d D . P A 1
F2 F 0.3796(3) 0.2698(4) 0.4477(2) 0.0589(8) Uani 0.876(8) 1 d D . P A 1
F3 F 0.6129(5) 0.2300(3) 0.5066(2) 0.0670(9) Uani 0.876(8) 1 d D . P A 1
F4 F 0.6296(5) 0.1673(3) 0.35844(18) 0.0639(9) Uani 0.876(8) 1 d D . P A 1
F5 F 0.3955(4) 0.2066(3) 0.29951(17) 0.0559(8) Uani 0.876(8) 1 d D . P A 1
F6 F 0.6025(6) 0.3545(4) 0.4197(4) 0.0471(14) Uani 0.876(8) 1 d D . P A 1
P1F P 0.4542(14) 0.2227(7) 0.4105(5) 0.029(2) Uiso 0.124(8) 1 d D . P A 2
F1F F 0.324(2) 0.1031(12) 0.3993(11) 0.048(5) Uiso 0.124(8) 1 d D . P A 2
F2F F 0.366(2) 0.3095(15) 0.4603(12) 0.031(4) Uiso 0.124(8) 1 d D . P A 2
F3F F 0.562(2) 0.2337(16) 0.5160(9) 0.031(4) Uiso 0.124(8) 1 d D . P A 2
F4F F 0.548(2) 0.1414(14) 0.3564(10) 0.039(4) Uiso 0.124(8) 1 d D . P A 2
F5F F 0.345(2) 0.2209(16) 0.3109(9) 0.037(4) Uiso 0.124(8) 1 d D . P A 2
F6F F 0.584(3) 0.345(2) 0.417(2) 0.039(10) Uiso 0.124(8) 1 d D . P A 2
O1 O 0.1955(2) 0.36725(15) 0.13175(12) 0.0276(3) Uani 1 1 d . . . . .
O2 O -0.1337(2) 0.30227(15) 0.06685(12) 0.0299(4) Uani 1 1 d . . . . .
N1 N 0.1908(3) 0.43134(17) 0.31767(14) 0.0262(4) Uani 1 1 d . . . . .
N2 N -0.1249(3) 0.36162(17) 0.25548(15) 0.0297(4) Uani 1 1 d . . . . .
N3 N 0.0179(2) 0.16011(17) 0.18577(14) 0.0268(4) Uani 1 1 d . . . . .
N4 N 0.0497(2) -0.43011(17) 0.19573(14) 0.0271(4) Uani 1 1 d . . . . .
C1 C 0.3463(3) 0.4416(2) 0.17285(17) 0.0250(4) Uani 1 1 d . . . . .
C2 C 0.4362(3) 0.4644(3) 0.1143(2) 0.0351(6) Uani 1 1 d . . . . .
C3 C 0.5934(4) 0.5387(3) 0.1525(2) 0.0447(7) Uani 1 1 d . . . . .
C4 C 0.6699(4) 0.5940(3) 0.2512(2) 0.0445(7) Uani 1 1 d . . . . .
C5 C 0.5861(3) 0.5726(3) 0.3106(2) 0.0341(5) Uani 1 1 d . . . . .
C6 C 0.4242(3) 0.4979(2) 0.27332(17) 0.0253(4) Uani 1 1 d . . . . .
C7 C 0.3433(3) 0.4831(2) 0.34037(17) 0.0258(5) Uani 1 1 d . . . . .
C8 C 0.1183(3) 0.4205(3) 0.39178(19) 0.0341(6) Uani 1 1 d . . . . .
C9 C -0.0510(4) 0.4313(3) 0.3593(2) 0.0364(6) Uani 1 1 d . . . . .
C10 C -0.2783(3) 0.3037(2) 0.2168(2) 0.0339(6) Uani 1 1 d . . . . .
C11 C -0.3624(3) 0.2382(2) 0.11628(19) 0.0319(5) Uani 1 1 d . . . . .
C12 C -0.5275(3) 0.1716(3) 0.0867(2) 0.0418(7) Uani 1 1 d . . . . .
C13 C -0.6177(4) 0.1125(3) -0.0079(2) 0.0489(8) Uani 1 1 d . . . . .
C14 C -0.5477(4) 0.1215(3) -0.0768(2) 0.0456(7) Uani 1 1 d . . . . .
C15 C -0.3866(3) 0.1865(3) -0.0505(2) 0.0372(6) Uani 1 1 d . . . . .
C16 C -0.2891(3) 0.2435(2) 0.04575(18) 0.0299(5) Uani 1 1 d . . . . .
C17 C 0.0782(3) 0.0930(2) 0.12692(16) 0.0246(4) Uani 1 1 d . . . . .
C18 C 0.0885(3) -0.0227(2) 0.12408(16) 0.0262(5) Uani 1 1 d . . . . .
C19 C 0.0405(3) -0.0722(2) 0.18789(16) 0.0259(5) Uani 1 1 d . . . . .
C20 C -0.0205(4) -0.0021(2) 0.25009(19) 0.0360(6) Uani 1 1 d . . . . .
C21 C -0.0328(4) 0.1103(2) 0.2451(2) 0.0357(6) Uani 1 1 d . . . . .
C22 C -0.0174(3) -0.4132(2) 0.11354(17) 0.0288(5) Uani 1 1 d . . . . .
C23 C -0.0183(3) -0.2995(2) 0.10704(17) 0.0273(5) Uani 1 1 d . . . . .
C24 C 0.0489(3) -0.1952(2) 0.18989(16) 0.0261(5) Uani 1 1 d . . . . .
C25 C 0.1197(4) -0.2115(2) 0.27562(18) 0.0338(6) Uani 1 1 d . . . . .
C26 C 0.1186(3) -0.3285(2) 0.27479(19) 0.0320(5) Uani 1 1 d . . . . .
H2 H 0.391(4) 0.429(3) 0.048(2) 0.050(9) Uiso 1 1 d . . . . .
H3 H 0.646(5) 0.560(3) 0.111(3) 0.068(11) Uiso 1 1 d . . . . .
H4 H 0.769(6) 0.639(4) 0.272(3) 0.088(14) Uiso 1 1 d . . . . .
H5 H 0.640(4) 0.610(3) 0.377(2) 0.037(8) Uiso 1 1 d . . . . .
H7 H 0.403(4) 0.511(3) 0.404(2) 0.032(7) Uiso 1 1 d . . . . .
H8A H 0.180(4) 0.484(3) 0.448(2) 0.038(8) Uiso 1 1 d . . . . .
H8B H 0.119(3) 0.342(2) 0.3956(18) 0.023(6) Uiso 1 1 d . . . . .
H9A H -0.113(4) 0.399(3) 0.390(2) 0.039(8) Uiso 1 1 d . . . . .
H9B H -0.050(3) 0.512(3) 0.3671(19) 0.029(7) Uiso 1 1 d . . . . .
H10 H -0.340(4) 0.306(3) 0.257(2) 0.053(9) Uiso 1 1 d . . . . .
H12 H -0.569(4) 0.170(2) 0.1352(19) 0.029(7) Uiso 1 1 d . . . . .
H13 H -0.732(4) 0.067(3) -0.024(2) 0.052(9) Uiso 1 1 d . . . . .
H14 H -0.616(5) 0.082(3) -0.137(3) 0.060(10) Uiso 1 1 d . . . . .
H15 H -0.341(4) 0.196(3) -0.098(2) 0.052(9) Uiso 1 1 d . . . . .
H17 H 0.108(3) 0.130(2) 0.0875(19) 0.026(7) Uiso 1 1 d . . . . .
H18 H 0.134(3) -0.066(2) 0.0825(19) 0.030(7) Uiso 1 1 d . . . . .
H20 H -0.048(3) -0.032(2) 0.2950(19) 0.028(7) Uiso 1 1 d . . . . .
H21 H -0.073(4) 0.159(3) 0.284(2) 0.036(8) Uiso 1 1 d . . . . .
H22 H -0.064(3) -0.480(2) 0.0620(19) 0.025(6) Uiso 1 1 d . . . . .
H23 H -0.060(3) -0.291(2) 0.0494(19) 0.025(7) Uiso 1 1 d . . . . .
H25 H 0.165(4) -0.143(3) 0.331(2) 0.038(8) Uiso 1 1 d . . . . .
H26 H 0.171(4) -0.338(3) 0.327(2) 0.039(8) Uiso 1 1 d . . . . .
O3 O -0.3486(10) -0.1070(7) 0.3943(6) 0.0886(16) Uiso 0.5 1 d D . P B -1
H1O3 H -0.2436 -0.1181 0.3937 0.106 Uiso 0.5 1 d R U P B -1
O4 O -0.0447(8) -0.1136(6) 0.4417(4) 0.0779(16) Uiso 0.5 1 d D . P C -1
H1O4 H 0.0251 -0.0321 0.4872 0.093 Uiso 0.5 1 d R U P C -1
O5 O 0.1508(9) 0.0982(6) 0.5771(5) 0.0860(18) Uiso 0.5 1 d D . P D -1
H1O5 H 0.1268 0.16 0.5487 0.103 Uiso 0.5 1 d R U P D -1
O6 O -0.0290(7) 0.2542(5) 0.5084(4) 0.0633(13) Uiso 0.5 1 d . . P E -1
H1O6 H -0.0368 0.3142 0.562 0.095 Uiso 0.5 1 d R U P E -1
H2O6 H -0.1357 0.2033 0.4662 0.095 Uiso 0.5 1 d R U P E -1
C27 C -0.4576(13) -0.1436(9) 0.3068(7) 0.089(3) Uiso 0.5 1 d D . P B -1
H27A H -0.4142 -0.0999 0.2688 0.133 Uiso 0.5 1 calc R U P B -1
H27B H -0.5575 -0.125 0.3116 0.133 Uiso 0.5 1 calc R U P B -1
H27C H -0.4814 -0.2329 0.2755 0.133 Uiso 0.5 1 calc R U P B -1
C28 C -0.0189(9) -0.2036(7) 0.4878(5) 0.0555(17) Uiso 0.5 1 d D . P C -1
H28A H 0.0976 -0.193 0.5129 0.083 Uiso 0.5 1 calc R U P C -1
H28B H -0.0747 -0.2873 0.441 0.083 Uiso 0.5 1 calc R U P C -1
H28C H -0.0622 -0.1912 0.5408 0.083 Uiso 0.5 1 calc R U P C -1
C29 C 0.3022(14) 0.0817(12) 0.5804(10) 0.0886(16) Uiso 0.5 1 d D . P D -1
H29A H 0.3878 0.16 0.6193 0.133 Uiso 0.5 1 calc R U P D -1
H29B H 0.3062 0.0549 0.5152 0.133 Uiso 0.5 1 calc R U P D -1
H29C H 0.3187 0.0186 0.609 0.133 Uiso 0.5 1 calc R U P D -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
O O 0.0106 0.006 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
O1 Mn1 O2 93.03(7) . .
O1 Mn1 N1 92.21(8) . .
O2 Mn1 N1 174.54(8) . .
O1 Mn1 N2 174.59(8) . .
O2 Mn1 N2 92.29(8) . .
N1 Mn1 N2 82.50(8) . .
O1 Mn1 N3 91.87(7) . .
O2 Mn1 N3 91.45(7) . .
N1 Mn1 N3 89.92(7) . .
N2 Mn1 N3 87.00(8) . .
O1 Mn1 N4 89.57(7) . 1_565
O2 Mn1 N4 91.11(7) . 1_565
N1 Mn1 N4 87.38(7) . 1_565
N2 Mn1 N4 91.32(7) . 1_565
N3 Mn1 N4 176.99(7) . 1_565
F1 P1 F3 90.52(17) . .
F1 P1 F5 91.35(15) . .
F3 P1 F5 178.11(18) . .
F1 P1 F2 90.7(2) . .
F3 P1 F2 89.99(17) . .
F5 P1 F2 90.25(16) . .
F1 P1 F4 91.39(18) . .
F3 P1 F4 89.96(17) . .
F5 P1 F4 89.74(16) . .
F2 P1 F4 177.90(17) . .
F1 P1 F6 179.8(2) . .
F3 P1 F6 89.3(2) . .
F5 P1 F6 88.8(2) . .
F2 P1 F6 89.2(2) . .
F4 P1 F6 88.7(2) . .
F1F P1F F2F 92.0(9) . .
F1F P1F F5F 89.1(9) . .
F2F P1F F5F 87.8(9) . .
F1F P1F F4F 91.4(8) . .
F2F P1F F4F 175.9(10) . .
F5F P1F F4F 90.0(8) . .
F1F P1F F6F 177.6(14) . .
F2F P1F F6F 88.2(13) . .
F5F P1F F6F 88.5(13) . .
F4F P1F F6F 88.3(13) . .
F1F P1F F3F 92.2(9) . .
F2F P1F F3F 87.9(9) . .
F5F P1F F3F 175.6(9) . .
F4F P1F F3F 94.2(8) . .
F6F P1F F3F 90.2(13) . .
C1 O1 Mn1 126.13(14) . .
C16 O2 Mn1 127.87(16) . .
C7 N1 C8 121.0(2) . .
C7 N1 Mn1 125.31(17) . .
C8 N1 Mn1 113.66(16) . .
C10 N2 C9 121.1(2) . .
C10 N2 Mn1 125.03(17) . .
C9 N2 Mn1 113.86(16) . .
C17 N3 C21 116.8(2) . .
C17 N3 Mn1 117.39(15) . .
C21 N3 Mn1 125.59(15) . .
C22 N4 C26 116.6(2) . .
C22 N4 Mn1 116.54(15) . 1_545
C26 N4 Mn1 126.87(17) . 1_545
O1 C1 C2 118.6(2) . .
O1 C1 C6 123.7(2) . .
C2 C1 C6 117.7(2) . .
C3 C2 C1 121.3(3) . .
C3 C2 H2 118(2) . .
C1 C2 H2 121(2) . .
C2 C3 C4 121.0(3) . .
C2 C3 H3 119(2) . .
C4 C3 H3 120(2) . .
C5 C4 C3 119.2(3) . .
C5 C4 H4 123(3) . .
C3 C4 H4 117(3) . .
C4 C5 C6 121.0(3) . .
C4 C5 H5 118.1(19) . .
C6 C5 H5 120.9(19) . .
C5 C6 C1 119.8(2) . .
C5 C6 C7 117.6(2) . .
C1 C6 C7 122.6(2) . .
N1 C7 C6 124.9(2) . .
N1 C7 H7 116.5(19) . .
C6 C7 H7 118.6(19) . .
N1 C8 C9 107.9(2) . .
N1 C8 H8A 108.7(19) . .
C9 C8 H8A 109.4(18) . .
N1 C8 H8B 105.0(16) . .
C9 C8 H8B 112.7(17) . .
H8A C8 H8B 113(2) . .
N2 C9 C8 107.8(2) . .
N2 C9 H9A 109.2(19) . .
C8 C9 H9A 111.5(19) . .
N2 C9 H9B 106.1(17) . .
C8 C9 H9B 112.1(18) . .
H9A C9 H9B 110(2) . .
N2 C10 C11 125.2(2) . .
N2 C10 H10 118(2) . .
C11 C10 H10 117(2) . .
C12 C11 C16 119.0(2) . .
C12 C11 C10 117.9(2) . .
C16 C11 C10 122.9(2) . .
C13 C12 C11 121.4(3) . .
C13 C12 H12 122.8(18) . .
C11 C12 H12 115.9(18) . .
C12 C13 C14 119.6(3) . .
C12 C13 H13 117.6(19) . .
C14 C13 H13 122.8(19) . .
C15 C14 C13 120.7(3) . .
C15 C14 H14 125(2) . .
C13 C14 H14 114(2) . .
C14 C15 C16 121.2(3) . .
C14 C15 H15 120(2) . .
C16 C15 H15 119(2) . .
O2 C16 C15 118.6(2) . .
O2 C16 C11 123.3(2) . .
C15 C16 C11 118.1(2) . .
N3 C17 C18 123.6(2) . .
N3 C17 H17 112.9(16) . .
C18 C17 H17 123.5(16) . .
C17 C18 C19 119.4(2) . .
C17 C18 H18 121.0(16) . .
C19 C18 H18 119.5(16) . .
C20 C19 C18 117.2(2) . .
C20 C19 C24 120.1(2) . .
C18 C19 C24 122.7(2) . .
C21 C20 C19 119.4(2) . .
C21 C20 H20 122.3(16) . .
C19 C20 H20 118.3(16) . .
N3 C21 C20 123.5(2) . .
N3 C21 H21 114.0(18) . .
C20 C21 H21 122.5(18) . .
N4 C22 C23 123.7(2) . .
N4 C22 H22 116.4(16) . .
C23 C22 H22 119.9(16) . .
C22 C23 C24 119.2(2) . .
C22 C23 H23 121.0(16) . .
C24 C23 H23 119.7(16) . .
C23 C24 C25 117.6(2) . .
C23 C24 C19 121.4(2) . .
C25 C24 C19 121.0(2) . .
C26 C25 C24 119.0(2) . .
C26 C25 H25 122.4(18) . .
C24 C25 H25 118.5(18) . .
N4 C26 C25 123.8(2) . .
N4 C26 H26 117(2) . .
C25 C26 H26 120(2) . .
C27 O3 H1O3 113 . .
C28 O4 H1O4 107.6 . .
C29 O5 H1O5 113.4 . .
H1O6 O6 H2O6 109.5 . .
O3 C27 H27A 109.5 . .
O3 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O3 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O4 C28 H28A 109.5 . .
O4 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O4 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O5 C29 H29A 109.5 . .
O5 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O5 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.8699(16) .
Mn1 O2 1.8713(18) .
Mn1 N1 1.972(2) .
Mn1 N2 1.9728(19) .
Mn1 N3 2.3675(19) .
Mn1 N4 2.3715(19) 1_565
P1 F1 1.576(2) .
P1 F3 1.588(2) .
P1 F5 1.588(2) .
P1 F2 1.590(3) .
P1 F4 1.601(3) .
P1 F6 1.604(4) .
P1F F1F 1.569(13) .
P1F F2F 1.577(12) .
P1F F5F 1.581(13) .
P1F F4F 1.608(12) .
P1F F6F 1.609(15) .
P1F F3F 1.612(13) .
O1 C1 1.323(3) .
O2 C16 1.327(3) .
N1 C7 1.282(3) .
N1 C8 1.476(3) .
N2 C10 1.291(3) .
N2 C9 1.473(3) .
N3 C17 1.334(3) .
N3 C21 1.339(3) .
N4 C22 1.340(3) .
N4 C26 1.341(3) .
N4 Mn1 2.3714(19) 1_545
C1 C2 1.400(3) .
C1 C6 1.415(3) .
C2 C3 1.366(4) .
C2 H2 0.93(3) .
C3 C4 1.390(5) .
C3 H3 0.94(4) .
C4 C5 1.369(4) .
C4 H4 0.86(5) .
C5 C6 1.401(3) .
C5 H5 0.94(3) .
C6 C7 1.437(3) .
C7 H7 0.91(3) .
C8 C9 1.510(4) .
C8 H8A 0.92(3) .
C8 H8B 0.94(3) .
C9 H9A 0.91(3) .
C9 H9B 0.92(3) .
C10 C11 1.433(4) .
C10 H10 0.93(3) .
C11 C12 1.407(4) .
C11 C16 1.418(3) .
C12 C13 1.361(4) .
C12 H12 0.92(3) .
C13 C14 1.384(5) .
C13 H13 0.98(4) .
C14 C15 1.377(4) .
C14 H14 0.90(4) .
C15 C16 1.394(4) .
C15 H15 0.94(3) .
C17 C18 1.375(3) .
C17 H17 0.90(3) .
C18 C19 1.388(3) .
C18 H18 0.94(3) .
C19 C20 1.388(3) .
C19 C24 1.476(3) .
C20 C21 1.372(4) .
C20 H20 0.92(3) .
C21 H21 0.91(3) .
C22 C23 1.373(3) .
C22 H22 0.88(3) .
C23 C24 1.390(3) .
C23 H23 0.91(3) .
C24 C25 1.391(3) .
C25 C26 1.373(4) .
C25 H25 0.92(3) .
C26 H26 0.86(3) .
O3 C27 1.332(10) .
O3 H1O3 0.9776 .
O4 C28 1.453(8) .
O4 H1O4 0.9784 .
O5 C29 1.399(12) .
O5 H1O5 0.9787 .
O6 H1O6 0.9578 .
O6 H2O6 0.9582 .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
C29 H29A 0.98 .
C29 H29B 0.98 .
C29 H29C 0.98 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H1O3 O4 0.98 1.72 2.649(11) 156.6 .
O4 H1O4 O5 0.98 1.69 2.658(9) 171.8 .
O5 H1O5 O6 0.98 2.03 2.914(9) 148.8 .
