#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/26/2222659.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222659
loop_
_publ_author_name
'Habibi, Mohammad Hossein'
'Askari, Elham'
'Mokhtari, Reza'
'Montazerozohori, Morteza'
'Suzuki, Takayoshi'
_publ_section_title
;Bis{μ-4,4'-dimethoxy-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato}bis({4,4'-dimethoxy-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenol}manganese(III))
 bis(hexafluoridophosphate)
;
_journal_coeditor_code           DN2461
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1004
_journal_page_last               m1005
_journal_paper_doi               10.1107/S1600536809028591
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Mn2 (C19 H20 N2 O4)2 (C19 H22 N2 O4)2] (P F6)2'
_chemical_formula_moiety         'C76 H80 Mn2 N8 O16 2+, 2(F6 P -)'
_chemical_formula_sum            'C76 H80 F12 Mn2 N8 O16 P2'
_chemical_formula_weight         1761.30
_chemical_name_systematic
;Bis{μ-4,4'-dimethoxy-2,2'-[propane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}bis({4,4'-dimethoxy-2,2'-[propane-1,2-
diylbis(nitrilomethylidyne)]diphenol}manganese(III))
bis(hexafluoridophosphate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.4760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2754(5)
_cell_length_b                   22.6580(10)
_cell_length_c                   14.0774(5)
_cell_measurement_reflns_used    36538
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     3940.4(3)
_computing_cell_refinement       'SHELXS97 (Sheldrick, 2008)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2005)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60946
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.9641
_exptl_absorpt_correction_T_min  0.8896
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            dark_purple
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.619
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         8971
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0699
_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)+(0.1176P)²+2.1813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2191
_reflns_number_gt                5923
_reflns_number_total             8971
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2461.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222659
_cod_database_fobs_code          2222659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.50832(4) 0.54235(2) 0.40128(4) 0.04105(18) Uani d . 1 B .
P P1 0.85574(13) 0.21346(6) 0.65195(12) 0.0802(4) Uani d . 1 . .
O O1 0.57882(18) 0.47151(9) 0.45950(17) 0.0408(5) Uani d . 1 . .
O O2 0.38872(19) 0.50383(10) 0.30998(18) 0.0464(5) Uani d . 1 . .
O O3 1.0178(2) 0.43197(14) 0.6173(2) 0.0669(8) Uani d . 1 . .
O O4 -0.0250(3) 0.5749(2) 0.0818(3) 0.1104(15) Uani d . 1 . .
O O5 0.5854(2) 0.55631(10) 0.29423(18) 0.0468(6) Uani d . 1 . .
O O6 0.7419(3) 0.77319(16) 0.4936(3) 0.0909(11) Uani d . 1 . .
O O7 0.6231(2) 0.39559(12) 0.0143(2) 0.0601(7) Uani d . 1 . .
O O8 1.0484(3) 0.61541(16) 0.7263(3) 0.0824(9) Uani d . 1 . .
N N1 0.6205(2) 0.58638(12) 0.5116(2) 0.0468(7) Uani d . 1 B .
N N2 0.4319(3) 0.61889(13) 0.3818(2) 0.0510(7) Uani d . 1 . .
N N3 0.6265(3) 0.64129(14) 0.1882(2) 0.0545(8) Uani d . 1 . .
N N4 0.7710(3) 0.72855(14) 0.3342(3) 0.0590(8) Uani d . 1 . .
C C1 0.6873(3) 0.46627(14) 0.4941(2) 0.0397(7) Uani d . 1 . .
C C2 0.7313(3) 0.41140(15) 0.4848(3) 0.0456(8) Uani d . 1 . .
H H2 0.6857 0.3811 0.4495 0.055 Uiso calc R 1 . .
C C3 0.8407(3) 0.40178(17) 0.5270(3) 0.0525(9) Uani d . 1 . .
H H3 0.8686 0.3649 0.5214 0.063 Uiso calc R 1 . .
C C4 0.9108(3) 0.44740(17) 0.5788(3) 0.0516(9) Uani d . 1 . .
C C5 0.8698(3) 0.50179(16) 0.5868(3) 0.0466(8) Uani d . 1 . .
H H5 0.9163 0.5320 0.6211 0.056 Uiso calc R 1 . .
C C6 0.7580(3) 0.51222(14) 0.5437(3) 0.0429(7) Uani d . 1 . .
C C7 0.7173(3) 0.56869(16) 0.5596(3) 0.0478(8) Uani d . 1 . .
H H7 0.7643 0.5939 0.6077 0.057 Uiso calc R 1 . .
C C8 1.0930(4) 0.4760(2) 0.6710(4) 0.0789(14) Uani d . 1 . .
H H8A 1.0838 0.5103 0.6286 0.118 Uiso calc R 1 . .
H H8B 1.1653 0.4611 0.6887 0.118 Uiso calc R 1 . .
H H8C 1.0809 0.4864 0.7321 0.118 Uiso calc R 1 . .
C C9 0.5790(4) 0.64073(18) 0.5408(4) 0.0650(11) Uani d . 1 . .
H H9A 0.6379 0.6680 0.5734 0.078 Uiso calc R 1 A 1
H H9B 0.5433 0.6319 0.5881 0.078 Uiso calc R 1 A 1
C C11 0.2910(3) 0.52508(17) 0.2556(3) 0.0490(8) Uani d . 1 B .
C C12 0.2160(3) 0.48661(19) 0.1878(3) 0.0560(9) Uani d . 1 . .
H H12 0.2363 0.4480 0.1812 0.067 Uiso calc R 1 . .
C C13 0.1140(4) 0.5050(2) 0.1317(3) 0.0707(12) Uani d . 1 . .
H H13 0.0656 0.4790 0.0866 0.085 Uiso calc R 1 . .
C C14 0.0808(4) 0.5631(3) 0.1411(3) 0.0749(13) Uani d . 1 . .
C C15 0.1523(4) 0.6012(2) 0.2055(3) 0.0646(11) Uani d . 1 B .
H H15 0.1306 0.6395 0.2116 0.078 Uiso calc R 1 . .
C C16 0.2595(3) 0.58344(17) 0.2636(3) 0.0502(8) Uani d . 1 . .
C C17 0.3304(3) 0.62637(16) 0.3275(3) 0.0524(9) Uani d . 1 B .
H H17 0.3011 0.6633 0.3304 0.063 Uiso calc R 1 . .
C C18 -0.0593(6) 0.6329(4) 0.0890(6) 0.163(4) Uani d . 1 . .
H H18A -0.0511 0.6411 0.1584 0.244 Uiso calc R 1 . .
H H18B -0.1339 0.6372 0.0456 0.244 Uiso calc R 1 . .
H H18C -0.0161 0.6602 0.0679 0.244 Uiso calc R 1 . .
C C19A 0.4990(4) 0.66759(18) 0.4431(4) 0.0745(13) Uani d PD 0.58 B 1
H H19A 0.5435 0.6804 0.4047 0.089 Uiso calc PR 0.58 B 1
C C20A 0.4552(7) 0.7222(3) 0.4682(7) 0.076(2) Uani d PD 0.58 B 1
H H20A 0.4161 0.7433 0.4065 0.114 Uiso calc PR 0.58 B 1
H H20B 0.5136 0.7463 0.5113 0.114 Uiso calc PR 0.58 B 1
H H20C 0.4074 0.7129 0.5033 0.114 Uiso calc PR 0.58 B 1
C C19B 0.4990(4) 0.66759(18) 0.4431(4) 0.0745(13) Uani d P 0.42 B 2
H H19B 0.4517 0.6948 0.4615 0.089 Uiso calc PR 0.42 B 2
C C20B 0.5484(11) 0.6983(5) 0.3871(11) 0.090(4) Uani d PD 0.42 B 2
H H20D 0.6031 0.6740 0.3774 0.135 Uiso calc PR 0.42 B 2
H H20E 0.5811 0.7335 0.4232 0.135 Uiso calc PR 0.42 B 2
H H20F 0.4953 0.7087 0.3219 0.135 Uiso calc PR 0.42 B 2
C C21 0.5934(3) 0.51903(15) 0.2261(3) 0.0428(7) Uani d . 1 . .
C C22 0.5703(3) 0.45811(15) 0.2278(3) 0.0450(8) Uani d . 1 . .
H H22 0.5471 0.4437 0.2781 0.054 Uiso calc R 1 . .
C C23 0.5816(3) 0.42025(16) 0.1573(3) 0.0475(8) Uani d . 1 . .
H H23 0.5659 0.3805 0.1609 0.057 Uiso calc R 1 . .
C C24 0.6163(3) 0.43960(16) 0.0787(3) 0.0472(8) Uani d . 1 . .
C C25 0.6349(3) 0.49776(16) 0.0707(3) 0.0465(8) Uani d . 1 . .
H H25 0.6553 0.5112 0.0179 0.056 Uiso calc R 1 . .
C C26 0.6232(3) 0.53851(15) 0.1434(3) 0.0435(7) Uani d . 1 . .
C C27 0.6347(3) 0.59874(17) 0.1272(3) 0.0506(8) Uani d . 1 . .
H H27 0.6490 0.6095 0.0696 0.061 Uiso calc R 1 . .
C C28 0.6579(4) 0.4119(2) -0.0662(3) 0.0636(11) Uani d . 1 . .
H H28A 0.6087 0.4404 -0.1092 0.095 Uiso calc R 1 . .
H H28B 0.6594 0.3776 -0.1057 0.095 Uiso calc R 1 . .
H H28C 0.7291 0.4287 -0.0381 0.095 Uiso calc R 1 . .
C C29 0.6360(4) 0.70408(18) 0.1668(3) 0.0617(10) Uani d . 1 . .
H H29A 0.5851 0.7268 0.1868 0.074 Uiso calc R 1 . .
H H29B 0.6181 0.7096 0.0941 0.074 Uiso calc R 1 . .
C C34 0.9724(3) 0.65620(19) 0.6738(3) 0.0612(10) Uani d . 1 . .
C C33 0.9172(4) 0.6930(2) 0.7160(4) 0.0745(13) Uani d . 1 . .
H H33 0.9314 0.6913 0.7858 0.089 Uiso calc R 1 . .
C C32 0.8416(4) 0.7319(2) 0.6559(4) 0.0745(13) Uani d . 1 . .
H H32 0.8061 0.7568 0.6859 0.089 Uiso calc R 1 . .
C C31 0.8165(4) 0.73497(19) 0.5504(4) 0.0643(11) Uani d . 1 . .
C C36 0.8711(3) 0.69699(17) 0.5065(3) 0.0550(9) Uani d . 1 . .
C C35 0.9476(3) 0.65829(18) 0.5691(3) 0.0575(9) Uani d . 1 . .
H H35 0.9834 0.6329 0.5401 0.069 Uiso calc R 1 . .
C C37 0.8454(3) 0.69691(17) 0.3951(3) 0.0552(9) Uani d . 1 . .
H H37 0.8853 0.6727 0.3687 0.066 Uiso calc R 1 . .
C C38 1.0812(5) 0.6140(3) 0.8338(4) 0.106(2) Uani d . 1 . .
H H38A 1.1194 0.6498 0.8620 0.159 Uiso calc R 1 . .
H H38B 1.1280 0.5808 0.8601 0.159 Uiso calc R 1 . .
H H38C 1.0186 0.6107 0.8522 0.159 Uiso calc R 1 . .
C C39 0.7505(4) 0.72634(18) 0.2248(3) 0.0604(10) Uani d . 1 . .
H H39 0.8024 0.6993 0.2130 0.073 Uiso calc R 1 . .
C C40 0.7625(5) 0.7869(2) 0.1846(4) 0.0841(15) Uani d . 1 . .
H H40A 0.7120 0.8136 0.1962 0.126 Uiso calc R 1 . .
H H40B 0.7480 0.7844 0.1128 0.126 Uiso calc R 1 . .
H H40C 0.8349 0.8010 0.2194 0.126 Uiso calc R 1 . .
F F1 0.9469(4) 0.1776(2) 0.7337(3) 0.1372(16) Uani d . 1 . .
F F2 0.8327(4) 0.1668(2) 0.5674(4) 0.1596(19) Uani d . 1 . .
F F3 0.7669(4) 0.1813(3) 0.6821(4) 0.178(2) Uani d . 1 . .
F F4 0.8558(4) 0.2556(2) 0.7402(4) 0.1608(19) Uani d . 1 . .
F F5 0.7713(7) 0.2535(3) 0.5751(5) 0.258(4) Uani d . 1 . .
F F6 0.9398(5) 0.2407(5) 0.6197(6) 0.302(6) Uani 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 0.0060 '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 0.0000 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Mn1 O1 . . 93.63(10) ?
O2 Mn1 N2 . . 92.93(12) ?
O1 Mn1 N2 . . 162.53(11) ?
O2 Mn1 N1 . . 170.57(11) ?
O1 Mn1 N1 . . 88.68(11) ?
N2 Mn1 N1 . . 82.38(13) ?
O2 Mn1 O5 . . 95.20(10) ?
O1 Mn1 O5 . . 98.23(9) ?
N2 Mn1 O5 . . 97.28(11) ?
N1 Mn1 O5 . . 93.51(11) ?
O1 Mn1 O1 . 3_666 81.87(9) ?
O1 Mn1 O2 3_666 . 87.81(9) ?
O1 Mn1 O5 3_666 . 176.98(9) ?
O1 Mn1 N1 3_666 . 83.44(10) ?
O1 Mn1 N2 3_666 . 82.24(11) ?
F6 P1 F2 . . 90.5(5) ?
F6 P1 F5 . . 88.6(5) ?
F2 P1 F5 . . 88.5(4) ?
F6 P1 F1 . . 88.6(4) ?
F2 P1 F1 . . 95.4(3) ?
F5 P1 F1 . . 175.2(4) ?
F6 P1 F4 . . 101.9(5) ?
F2 P1 F4 . . 167.3(3) ?
F5 P1 F4 . . 89.2(3) ?
F1 P1 F4 . . 87.6(3) ?
F6 P1 F3 . . 176.6(5) ?
F2 P1 F3 . . 86.2(3) ?
F5 P1 F3 . . 92.2(5) ?
F1 P1 F3 . . 90.8(3) ?
F4 P1 F3 . . 81.4(3) ?
C1 O1 Mn1 . . 121.79(19) ?
C11 O2 Mn1 . . 129.4(2) ?
C4 O3 C8 . . 117.3(3) ?
C14 O4 C18 . . 115.1(5) ?
C21 O5 Mn1 . . 127.5(2) ?
C24 O7 C28 . . 117.2(3) ?
C34 O8 C38 . . 118.0(4) ?
C7 N1 C9 . . 121.5(3) ?
C7 N1 Mn1 . . 125.3(2) ?
C9 N1 Mn1 . . 113.0(2) ?
C17 N2 C19A . . 121.4(3) ?
C17 N2 Mn1 . . 124.6(3) ?
C19A N2 Mn1 . . 113.8(3) ?
C27 N3 C29 . . 122.7(3) ?
C37 N4 C39 . . 119.4(4) ?
O1 C1 C2 . . 118.2(3) ?
O1 C1 C6 . . 123.1(3) ?
C2 C1 C6 . . 118.7(3) ?
C3 C2 C1 . . 120.8(3) ?
C3 C2 H2 . . 119.6 ?
C1 C2 H2 . . 119.6 ?
C2 C3 C4 . . 120.3(3) ?
C2 C3 H3 . . 119.9 ?
C4 C3 H3 . . 119.9 ?
O3 C4 C5 . . 125.7(4) ?
O3 C4 C3 . . 114.4(3) ?
C5 C4 C3 . . 119.9(3) ?
C4 C5 C6 . . 120.4(3) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C5 C6 C1 . . 119.9(3) ?
C5 C6 C7 . . 118.8(3) ?
C1 C6 C7 . . 121.1(3) ?
N1 C7 C6 . . 124.0(3) ?
N1 C7 H7 . . 118.0 ?
C6 C7 H7 . . 118.0 ?
O3 C8 H8A . . 109.5 ?
O3 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
O3 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N1 C9 C19A . . 106.9(3) ?
N1 C9 H9A . . 110.3 ?
C19A C9 H9A . . 110.3 ?
N1 C9 H9B . . 110.3 ?
C19A C9 H9B . . 110.3 ?
H9A C9 H9B . . 108.6 ?
O2 C11 C12 . . 117.8(3) ?
O2 C11 C16 . . 123.4(3) ?
C12 C11 C16 . . 118.8(4) ?
C13 C12 C11 . . 120.8(4) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C12 C13 C14 . . 120.7(4) ?
C12 C13 H13 . . 119.6 ?
C14 C13 H13 . . 119.6 ?
C15 C14 O4 . . 126.3(5) ?
C15 C14 C13 . . 119.4(4) ?
O4 C14 C13 . . 114.3(5) ?
C14 C15 C16 . . 121.1(4) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C11 C16 C15 . . 119.1(4) ?
C11 C16 C17 . . 123.2(3) ?
C15 C16 C17 . . 117.7(4) ?
N2 C17 C16 . . 126.1(3) ?
N2 C17 H17 . . 117.0 ?
C16 C17 H17 . . 117.0 ?
O4 C18 H18A . . 109.5 ?
O4 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
O4 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C20A C19A N2 . . 124.3(5) ?
C20A C19A C9 . . 109.1(5) ?
N2 C19A C9 . . 107.5(3) ?
C20A C19A H19A . . 104.8 ?
N2 C19A H19A . . 104.8 ?
C9 C19A H19A . . 104.8 ?
H20D C20B H20E . . 109.5 ?
H20D C20B H20F . . 109.5 ?
H20E C20B H20F . . 109.5 ?
O5 C21 C22 . . 122.7(3) ?
O5 C21 C26 . . 121.1(3) ?
C22 C21 C26 . . 116.1(3) ?
C23 C22 C21 . . 121.4(3) ?
C23 C22 H22 . . 119.3 ?
C21 C22 H22 . . 119.3 ?
C22 C23 C24 . . 121.9(3) ?
C22 C23 H23 . . 119.0 ?
C24 C23 H23 . . 119.0 ?
C25 C24 O7 . . 126.5(3) ?
C25 C24 C23 . . 119.3(3) ?
O7 C24 C23 . . 114.2(3) ?
C24 C25 C26 . . 119.9(3) ?
C24 C25 H25 . . 120.1 ?
C26 C25 H25 . . 120.1 ?
C27 C26 C25 . . 117.8(3) ?
C27 C26 C21 . . 120.8(3) ?
C25 C26 C21 . . 121.3(3) ?
N3 C27 C26 . . 124.4(3) ?
N3 C27 H27 . . 117.8 ?
C26 C27 H27 . . 117.8 ?
O7 C28 H28A . . 109.5 ?
O7 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
O7 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
N3 C29 C39 . . 110.8(3) ?
N3 C29 H29A . . 109.5 ?
C39 C29 H29A . . 109.5 ?
N3 C29 H29B . . 109.5 ?
C39 C29 H29B . . 109.5 ?
H29A C29 H29B . . 108.1 ?
O8 C34 C33 . . 125.3(4) ?
O8 C34 C35 . . 115.9(4) ?
C33 C34 C35 . . 118.7(4) ?
C32 C33 C34 . . 120.5(4) ?
C32 C33 H33 . . 119.8 ?
C34 C33 H33 . . 119.8 ?
C33 C32 C31 . . 121.5(4) ?
C33 C32 H32 . . 119.2 ?
C31 C32 H32 . . 119.2 ?
O6 C31 C32 . . 120.2(4) ?
O6 C31 C36 . . 121.5(4) ?
C32 C31 C36 . . 118.4(4) ?
C35 C36 C31 . . 118.9(4) ?
C35 C36 C37 . . 120.3(3) ?
C31 C36 C37 . . 120.7(4) ?
C36 C35 C34 . . 122.0(4) ?
C36 C35 H35 . . 119.0 ?
C34 C35 H35 . . 119.0 ?
N4 C37 C36 . . 122.5(4) ?
N4 C37 H37 . . 118.7 ?
C36 C37 H37 . . 118.7 ?
O8 C38 H38A . . 109.5 ?
O8 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
O8 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
N4 C39 C40 . . 110.9(4) ?
N4 C39 C29 . . 109.8(3) ?
C40 C39 C29 . . 108.7(4) ?
N4 C39 H39 . . 109.1 ?
C40 C39 H39 . . 109.1 ?
C29 C39 H39 . . 109.1 ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O2 . 1.855(2) ?
Mn1 O1 . 1.887(2) ?
Mn1 N2 . 1.977(3) ?
Mn1 N1 . 1.983(3) ?
Mn1 O5 . 2.133(2) ?
Mn1 O1 3_666 2.634(2) ?
P1 F6 . 1.484(5) ?
P1 F2 . 1.536(4) ?
P1 F5 . 1.537(6) ?
P1 F1 . 1.559(4) ?
P1 F4 . 1.566(4) ?
P1 F3 . 1.572(5) ?
O1 C1 . 1.346(4) ?
O2 C11 . 1.332(4) ?
O3 C4 . 1.368(4) ?
O3 C8 . 1.418(6) ?
O4 C14 . 1.372(6) ?
O4 C18 . 1.407(8) ?
O5 C21 . 1.311(4) ?
O6 C31 . 1.338(6) ?
O7 C24 . 1.373(4) ?
O7 C28 . 1.421(4) ?
O8 C34 . 1.369(5) ?
O8 C38 . 1.413(7) ?
N1 C7 . 1.278(5) ?
N1 C9 . 1.468(5) ?
N2 C17 . 1.294(5) ?
N2 C19A . 1.481(6) ?
N3 C27 . 1.322(5) ?
N3 C29 . 1.469(5) ?
N4 C37 . 1.266(5) ?
N4 C39 . 1.463(5) ?
C1 C2 . 1.400(4) ?
C1 C6 . 1.405(5) ?
C2 C3 . 1.371(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.403(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.369(5) ?
C5 C6 . 1.402(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.438(5) ?
C7 H7 . 0.9300 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 C19A . 1.523(7) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C11 C12 . 1.402(6) ?
C11 C16 . 1.404(5) ?
C12 C13 . 1.360(6) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.409(7) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.355(7) ?
C15 C16 . 1.416(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.421(6) ?
C17 H17 . 0.9300 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19A C20A . 1.464(8) ?
C19A H19A . 0.9800 ?
C20A H20A . 0.9600 ?
C20A H20B . 0.9600 ?
C20A H20C . 0.9600 ?
C20B H20D . 0.9600 ?
C20B H20E . 0.9600 ?
C20B H20F . 0.9600 ?
C21 C22 . 1.416(5) ?
C21 C26 . 1.430(5) ?
C22 C23 . 1.360(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.415(5) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.353(5) ?
C25 C26 . 1.429(5) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.401(5) ?
C27 H27 . 0.9300 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 C39 . 1.524(6) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C34 C33 . 1.379(6) ?
C34 C35 . 1.388(6) ?
C33 C32 . 1.371(7) ?
C33 H33 . 0.9300 ?
C32 C31 . 1.400(6) ?
C32 H32 . 0.9300 ?
C31 C36 . 1.405(5) ?
C36 C35 . 1.386(6) ?
C36 C37 . 1.479(5) ?
C35 H35 . 0.9300 ?
C37 H37 . 0.9300 ?
C38 H38A . 0.9600 ?
C38 H38B . 0.9600 ?
C38 H38C . 0.9600 ?
C39 C40 . 1.514(6) ?
C39 H39 . 0.9800 ?
C40 H40A . 0.9600 ?
C40 H40B . 0.9600 ?
C40 H40C . 0.9600 ?
