#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:06:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179313 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/10/4321072.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_4321072
loop_
_publ_author_name
'Bas de Bruin'
'Eckhard Bill'
'Eberhard Bothe'
'Thomas Weyhermüller'
'Karl Wieghardt'
_publ_section_title
;
 Molecular and Electronic Structures of Bis(pyridine-2,6-diimine)metal
 Complexes [ML2](PF6)n (n = 0, 1, 2, 3; M = Mn, Fe, Co, Ni, Cu, Zn)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2936
_journal_page_last               2947
_journal_paper_doi               10.1021/ic000113j
_journal_volume                  39
_journal_year                    2000
_chemical_formula_structural     '[C46 H46 Mn N6 O4 ]2+, 2 (P F6)-'
_chemical_formula_sum            'C46 H46 F12 Mn N6 O4 P2'
_chemical_formula_weight         1091.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.973(4)
_cell_length_b                   15.102(3)
_cell_length_c                   17.257(4)
_cell_measurement_reflns_used    6813
_cell_measurement_temperature    100(2)
_cell_volume                     4759(2)
_computing_cell_refinement       'Siemens SAINT 5'
_computing_data_collection       'Siemens SAINT 5'
_computing_data_reduction        'Siemens SAINT 5'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART CCD-Detector'
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36091
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   'SADABS, G.M. Sheldrick 1994'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         8221
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.123
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_obs          0.0441
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0536P)²+6.2682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1198
_refine_ls_wR_factor_obs         0.1067
_reflns_number_observed          6359
_reflns_number_total             8275
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000113j_1.cif
_cod_data_source_block           '[Mn(II)L(0)2]2+'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+6.2682P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+6.2682P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4759.3(17)
_cod_database_code               4321072
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.27396(2) -0.00282(3) 0.12347(3) 0.02162(12) Uani 1 d . .
O1 O 0.09200(14) 0.35449(15) 0.2085(2) 0.0446(6) Uani 1 d . .
O2 O 0.24668(13) -0.0972(2) -0.27381(13) 0.0384(6) Uani 1 d . .
O3 O 0.63853(12) -0.0188(2) 0.40943(13) 0.0376(6) Uani 1 d . .
O4 O 0.00072(12) -0.30633(15) 0.08737(14) 0.0362(5) Uani 1 d . .
N1 N 0.25803(13) 0.0485(2) 0.23895(15) 0.0254(5) Uani 1 d . .
N2 N 0.32038(13) -0.0991(2) 0.22518(15) 0.0248(5) Uani 1 d . .
N3 N 0.30776(13) -0.1224(2) 0.0704(2) 0.0249(5) Uani 1 d . .
N4 N 0.37190(13) 0.0889(2) 0.15631(15) 0.0243(5) Uani 1 d . .
N5 N 0.24146(13) 0.1100(2) 0.03830(14) 0.0225(5) Uani 1 d . .
N6 N 0.15636(13) -0.0234(2) 0.03319(15) 0.0230(5) Uani 1 d . .
C1 C 0.1209(3) 0.4408(2) 0.2098(3) 0.0578(11) Uani 1 d . .
H1A H 0.0829(3) 0.4850(2) 0.2022(3) 0.087 Uiso 1 calc R .
H1B H 0.1375(3) 0.4463(2) 0.1637(3) 0.087 Uiso 1 calc R .
H1C H 0.1624(3) 0.4506(2) 0.2642(3) 0.087 Uiso 1 calc R .
C2 C 0.1376(2) 0.2837(2) 0.2182(2) 0.0331(7) Uani 1 d . .
C3 C 0.1053(2) 0.2014(2) 0.2132(2) 0.0332(7) Uani 1 d . .
H3 H 0.0551(2) 0.1977(2) 0.2040(2) 0.040 Uiso 1 calc R .
C4 C 0.1453(2) 0.1249(2) 0.2215(2) 0.0299(7) Uani 1 d . .
H4 H 0.1226(2) 0.0688(2) 0.2175(2) 0.036 Uiso 1 calc R .
C5 C 0.2189(2) 0.1299(2) 0.2357(2) 0.0251(6) Uani 1 d . .
C6 C 0.2515(2) 0.2120(2) 0.2421(2) 0.0343(8) Uani 1 d . .
H6 H 0.3019(2) 0.2157(2) 0.2524(2) 0.041 Uiso 1 calc R .
C7 C 0.2109(2) 0.2891(2) 0.2336(2) 0.0378(8) Uani 1 d . .
H7 H 0.2337(2) 0.3453(2) 0.2383(2) 0.045 Uiso 1 calc R .
C8 C 0.2958(2) 0.0105(2) 0.3096(2) 0.0274(7) Uani 1 d . .
C9 C 0.3105(2) 0.0467(2) 0.3955(2) 0.0380(8) Uani 1 d . .
H9A H 0.2865(2) 0.1044(2) 0.3897(2) 0.057 Uiso 1 calc R .
H9B H 0.3634(2) 0.0537(2) 0.4276(2) 0.057 Uiso 1 calc R .
H9C H 0.2913(2) 0.0058(2) 0.4256(2) 0.057 Uiso 1 calc R .
C10 C 0.3275(2) -0.0776(2) 0.3031(2) 0.0285(7) Uani 1 d . .
C11 C 0.3593(2) -0.1363(2) 0.3703(2) 0.0377(8) Uani 1 d . .
H11 H 0.3650(2) -0.1206(2) 0.4260(2) 0.045 Uiso 1 calc R .
C12 C 0.3823(2) -0.2180(2) 0.3543(2) 0.0411(9) Uani 1 d . .
H12 H 0.4034(2) -0.2595(2) 0.3991(2) 0.049 Uiso 1 calc R .
C13 C 0.3746(2) -0.2394(2) 0.2731(2) 0.0351(8) Uani 1 d . .
H13 H 0.3903(2) -0.2954(2) 0.2615(2) 0.042 Uiso 1 calc R .
C14 C 0.3434(2) -0.1773(2) 0.2089(2) 0.0276(7) Uani 1 d . .
C15 C 0.3324(2) -0.1902(2) 0.1183(2) 0.0268(7) Uani 1 d . .
C16 C 0.3518(2) -0.2777(2) 0.0926(2) 0.0366(8) Uani 1 d . .
H16A H 0.3418(2) -0.2764(2) 0.0322(2) 0.055 Uiso 1 calc R .
H16B H 0.3224(2) -0.3243(2) 0.1032(2) 0.055 Uiso 1 calc R .
H16C H 0.4039(2) -0.2897(2) 0.1257(2) 0.055 Uiso 1 calc R .
C17 C 0.2925(2) -0.1227(2) -0.0181(2) 0.0242(6) Uani 1 d . .
C18 C 0.2417(2) -0.1797(2) -0.0750(2) 0.0278(7) Uani 1 d . .
H18 H 0.2188(2) -0.2236(2) -0.0547(2) 0.033 Uiso 1 calc R .
C19 C 0.2240(2) -0.1732(2) -0.1615(2) 0.0291(7) Uani 1 d . .
H19 H 0.1889(2) -0.2120(2) -0.2002(2) 0.035 Uiso 1 calc R .
C20 C 0.2584(2) -0.1095(2) -0.1904(2) 0.0298(7) Uani 1 d . .
C21 C 0.3089(2) -0.0518(2) -0.1333(2) 0.0343(8) Uani 1 d . .
H21 H 0.3322(2) -0.0081(2) -0.1535(2) 0.041 Uiso 1 calc R .
C22 C 0.3252(2) -0.0576(2) -0.0481(2) 0.0313(7) Uani 1 d . .
H22 H 0.3589(2) -0.0172(2) -0.0097(2) 0.038 Uiso 1 calc R .
C23 C 0.1902(2) -0.1483(2) -0.3358(2) 0.0388(8) Uani 1 d . .
H23A H 0.1873(2) -0.1336(2) -0.3924(2) 0.058 Uiso 1 calc R .
H23B H 0.1432(2) -0.1350(2) -0.3329(2) 0.058 Uiso 1 calc R .
H23C H 0.2012(2) -0.2115(2) -0.3247(2) 0.058 Uiso 1 calc R .
C24 C 0.6985(2) -0.0392(2) 0.3880(2) 0.0350(8) Uani 1 d . .
H24A H 0.7410(2) -0.0561(2) 0.4393(2) 0.052 Uiso 1 calc R .
H24B H 0.7107(2) 0.0128(2) 0.3624(2) 0.052 Uiso 1 calc R .
H24C H 0.6850(2) -0.0885(2) 0.3475(2) 0.052 Uiso 1 calc R .
C25 C 0.5741(2) 0.0064(2) 0.3444(2) 0.0285(7) Uani 1 d . .
C26 C 0.5232(2) 0.0483(3) 0.3674(2) 0.0376(8) Uani 1 d . .
H26 H 0.5335(2) 0.0567(3) 0.4257(2) 0.045 Uiso 1 calc R .
C27 C 0.4576(2) 0.0782(2) 0.3064(2) 0.0343(8) Uani 1 d . .
H27 H 0.4233(2) 0.1077(2) 0.3227(2) 0.041 Uiso 1 calc R .
C28 C 0.4421(2) 0.0649(2) 0.2213(2) 0.0250(6) Uani 1 d . .
C29 C 0.4920(2) 0.0218(2) 0.1984(2) 0.0339(8) Uani 1 d . .
H29 H 0.4809(2) 0.0115(2) 0.1401(2) 0.041 Uiso 1 calc R .
C30 C 0.5585(2) -0.0069(2) 0.2596(2) 0.0330(7) Uani 1 d . .
H30 H 0.5931(2) -0.0356(2) 0.2432(2) 0.040 Uiso 1 calc R .
C31 C 0.3611(2) 0.1658(2) 0.1216(2) 0.0239(6) Uani 1 d . .
C32 C 0.4148(2) 0.2405(2) 0.1466(2) 0.0320(7) Uani 1 d . .
H32A H 0.4603(2) 0.2214(2) 0.1931(2) 0.048 Uiso 1 calc R .
H32B H 0.3942(2) 0.2909(2) 0.1652(2) 0.048 Uiso 1 calc R .
H32C H 0.4252(2) 0.2581(2) 0.0979(2) 0.048 Uiso 1 calc R .
C33 C 0.2870(2) 0.1789(2) 0.0513(2) 0.0240(6) Uani 1 d . .
C34 C 0.2654(2) 0.2545(2) 0.0018(2) 0.0298(7) Uani 1 d . .
H34 H 0.2976(2) 0.3036(2) 0.0121(2) 0.036 Uiso 1 calc R .
C35 C 0.1962(2) 0.2570(2) -0.0628(2) 0.0354(8) Uani 1 d . .
H35 H 0.1804(2) 0.3083(2) -0.0974(2) 0.042 Uiso 1 calc R .
C36 C 0.1497(2) 0.1852(2) -0.0773(2) 0.0340(7) Uani 1 d . .
H36 H 0.1024(2) 0.1859(2) -0.1223(2) 0.041 Uiso 1 calc R .
C37 C 0.1741(2) 0.1117(2) -0.0241(2) 0.0259(7) Uani 1 d . .
C38 C 0.1287(2) 0.0314(2) -0.0285(2) 0.0276(7) Uani 1 d . .
C39 C 0.0556(2) 0.0234(3) -0.1020(3) 0.0587(12) Uani 1 d . .
H39A H 0.0319(2) -0.0318(3) -0.0970(3) 0.088 Uiso 1 calc R .
H39B H 0.0626(2) 0.0230(3) -0.1551(3) 0.088 Uiso 1 calc R .
H39C H 0.0247(2) 0.0738(3) -0.1019(3) 0.088 Uiso 1 calc R .
C40 C 0.1176(2) -0.1003(2) 0.0419(2) 0.0234(6) Uani 1 d . .
C41 C 0.1163(2) -0.1137(2) 0.1213(2) 0.0279(7) Uani 1 d . .
H41 H 0.1428(2) -0.0749(2) 0.1668(2) 0.034 Uiso 1 calc R .
C42 C 0.0770(2) -0.1827(2) 0.1343(2) 0.0314(7) Uani 1 d . .
H42 H 0.0755(2) -0.1906(2) 0.1882(2) 0.038 Uiso 1 calc R .
C43 C 0.0393(2) -0.2409(2) 0.0684(2) 0.0283(7) Uani 1 d . .
C44 C 0.0445(2) -0.2321(2) -0.0094(2) 0.0267(7) Uani 1 d . .
H44 H 0.0217(2) -0.2741(2) -0.0532(2) 0.032 Uiso 1 calc R .
C45 C 0.0832(2) -0.1614(2) -0.0222(2) 0.0253(6) Uani 1 d . .
H45 H 0.0863(2) -0.1547(2) -0.0754(2) 0.030 Uiso 1 calc R .
C46 C -0.0418(2) -0.3645(2) 0.0198(2) 0.0425(9) Uani 1 d . .
H46A H -0.0668(2) -0.4081(2) 0.0408(2) 0.064 Uiso 1 calc R .
H46B H -0.0096(2) -0.3951(2) -0.0017(2) 0.064 Uiso 1 calc R .
H46C H -0.0783(2) -0.3300(2) -0.0261(2) 0.064 Uiso 1 calc R .
P1 P 0.12552(4) 0.92006(5) 0.37651(5) 0.0251(2) Uani 1 d . .
F11 F 0.09821(10) 0.82038(11) 0.35178(11) 0.0345(4) Uani 1 d . .
F12 F 0.15388(10) 1.02007(11) 0.40110(11) 0.0340(4) Uani 1 d . .
F13 F 0.17729(11) 0.91015(13) 0.32607(12) 0.0389(5) Uani 1 d . .
F14 F 0.19126(11) 0.88612(13) 0.46075(11) 0.0423(5) Uani 1 d . .
F15 F 0.06096(11) 0.95479(13) 0.29193(13) 0.0467(5) Uani 1 d . .
F16 F 0.07452(12) 0.93032(12) 0.42698(14) 0.0464(5) Uani 1 d . .
P2 P 0.44730(5) 0.31811(6) 0.43300(6) 0.0419(2) Uani 1 d D .
F21 F 0.4164(2) 0.2950(3) 0.33562(14) 0.1131(14) Uani 1 d D .
F22 F 0.4487(2) 0.4231(2) 0.4174(2) 0.0435(7) Uani 0.70 d PD 1
F23 F 0.5275(2) 0.3129(4) 0.4385(3) 0.0637(12) Uani 0.70 d PD 1
F24 F 0.4414(3) 0.2177(2) 0.4536(2) 0.0789(14) Uani 0.70 d PD 1
F25 F 0.3687(2) 0.3348(3) 0.4359(2) 0.0689(10) Uani 0.70 d PD 1
F26 F 0.4796(4) 0.3414(4) 0.5314(2) 0.047(2) Uani 0.70 d PD 1
F27 F 0.4929(5) 0.2266(5) 0.4629(6) 0.074(3) Uiso 0.30 d PD 2
F28 F 0.3795(5) 0.2587(8) 0.4273(7) 0.088(3) Uiso 0.30 d PD 2
F29 F 0.4012(8) 0.3991(8) 0.3795(9) 0.132(5) Uiso 0.30 d PD 2
F30 F 0.5178(6) 0.3472(10) 0.4179(11) 0.105(6) Uiso 0.30 d PD 2
F31 F 0.4780(18) 0.3389(19) 0.5322(6) 0.128(10) Uiso 0.30 d PD 2
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'
P P 0.1023 0.0942 '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
N5 Mn1 N2 169.56(9) . . ?
N5 Mn1 N3 114.27(9) . . ?
N2 Mn1 N3 72.06(9) . . ?
N5 Mn1 N6 72.41(9) . . ?
N2 Mn1 N6 116.74(9) . . ?
N3 Mn1 N6 90.48(9) . . ?
N5 Mn1 N4 71.44(9) . . ?
N2 Mn1 N4 99.42(9) . . ?
N3 Mn1 N4 102.76(9) . . ?
N6 Mn1 N4 143.81(9) . . ?
N5 Mn1 N1 102.47(9) . . ?
N2 Mn1 N1 71.74(9) . . ?
N3 Mn1 N1 143.25(9) . . ?
N6 Mn1 N1 100.14(9) . . ?
N4 Mn1 N1 89.17(9) . . ?
C2 O1 C1 117.8(3) . . ?
C20 O2 C23 117.4(2) . . ?
C25 O3 C24 117.1(2) . . ?
C43 O4 C46 116.9(2) . . ?
C8 N1 C5 121.3(3) . . ?
C8 N1 Mn1 116.3(2) . . ?
C5 N1 Mn1 121.4(2) . . ?
C10 N2 C14 121.5(3) . . ?
C10 N2 Mn1 119.1(2) . . ?
C14 N2 Mn1 119.4(2) . . ?
C15 N3 C17 123.1(3) . . ?
C15 N3 Mn1 118.6(2) . . ?
C17 N3 Mn1 117.9(2) . . ?
C31 N4 C28 121.2(2) . . ?
C31 N4 Mn1 118.0(2) . . ?
C28 N4 Mn1 120.5(2) . . ?
C33 N5 C37 120.8(2) . . ?
C33 N5 Mn1 120.0(2) . . ?
C37 N5 Mn1 119.1(2) . . ?
C38 N6 C40 122.6(3) . . ?
C38 N6 Mn1 117.6(2) . . ?
C40 N6 Mn1 119.6(2) . . ?
O1 C2 C7 125.4(3) . . ?
O1 C2 C3 114.9(3) . . ?
C7 C2 C3 119.7(3) . . ?
C4 C3 C2 120.6(3) . . ?
C3 C4 C5 120.0(3) . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 N1 122.0(3) . . ?
C4 C5 N1 118.5(3) . . ?
C5 C6 C7 120.5(3) . . ?
C2 C7 C6 119.8(3) . . ?
N1 C8 C9 125.7(3) . . ?
N1 C8 C10 115.6(3) . . ?
C9 C8 C10 118.7(3) . . ?
N2 C10 C11 120.7(3) . . ?
N2 C10 C8 114.6(3) . . ?
C11 C10 C8 124.6(3) . . ?
C12 C11 C10 118.6(3) . . ?
C11 C12 C13 120.0(3) . . ?
C12 C13 C14 118.6(3) . . ?
N2 C14 C13 120.6(3) . . ?
N2 C14 C15 114.6(3) . . ?
C13 C14 C15 124.8(3) . . ?
N3 C15 C16 126.3(3) . . ?
N3 C15 C14 115.1(3) . . ?
C16 C15 C14 118.6(3) . . ?
C18 C17 C22 119.5(3) . . ?
C18 C17 N3 122.5(3) . . ?
C22 C17 N3 117.8(3) . . ?
C17 C18 C19 120.8(3) . . ?
C20 C19 C18 119.1(3) . . ?
O2 C20 C19 124.8(3) . . ?
O2 C20 C21 115.1(3) . . ?
C19 C20 C21 120.1(3) . . ?
C22 C21 C20 120.4(3) . . ?
C21 C22 C17 120.0(3) . . ?
O3 C25 C30 124.0(3) . . ?
O3 C25 C26 116.5(3) . . ?
C30 C25 C26 119.5(3) . . ?
C27 C26 C25 120.7(3) . . ?
C26 C27 C28 119.8(3) . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 N4 118.9(3) . . ?
C27 C28 N4 121.2(3) . . ?
C28 C29 C30 120.7(3) . . ?
C25 C30 C29 119.7(3) . . ?
N4 C31 C32 125.6(3) . . ?
N4 C31 C33 114.9(3) . . ?
C32 C31 C33 119.5(3) . . ?
N5 C33 C34 121.1(3) . . ?
N5 C33 C31 114.4(2) . . ?
C34 C33 C31 124.5(3) . . ?
C35 C34 C33 118.7(3) . . ?
C34 C35 C36 120.2(3) . . ?
C35 C36 C37 118.4(3) . . ?
N5 C37 C36 120.8(3) . . ?
N5 C37 C38 114.5(2) . . ?
C36 C37 C38 124.6(3) . . ?
N6 C38 C37 115.6(3) . . ?
N6 C38 C39 126.4(3) . . ?
C37 C38 C39 118.0(3) . . ?
C45 C40 C41 119.1(3) . . ?
C45 C40 N6 124.5(3) . . ?
C41 C40 N6 116.4(2) . . ?
C42 C41 C40 120.5(3) . . ?
C41 C42 C43 120.0(3) . . ?
O4 C43 C42 115.5(3) . . ?
O4 C43 C44 124.5(3) . . ?
C42 C43 C44 120.0(3) . . ?
C45 C44 C43 119.4(3) . . ?
C44 C45 C40 120.7(3) . . ?
F16 P1 F15 90.53(13) . . ?
F16 P1 F14 90.32(12) . . ?
F15 P1 F14 178.97(12) . . ?
F16 P1 F11 90.74(10) . . ?
F15 P1 F11 90.19(11) . . ?
F14 P1 F11 90.38(11) . . ?
F16 P1 F13 179.63(12) . . ?
F15 P1 F13 89.66(12) . . ?
F14 P1 F13 89.48(11) . . ?
F11 P1 F13 89.57(10) . . ?
F16 P1 F12 89.96(10) . . ?
F15 P1 F12 90.03(10) . . ?
F14 P1 F12 89.40(10) . . ?
F11 P1 F12 179.27(11) . . ?
F13 P1 F12 89.73(10) . . ?
F23 P2 F24 96.1(3) . . ?
F23 P2 F21 90.1(2) . . ?
F24 P2 F21 89.7(2) . . ?
F21 P2 F29 70.5(6) . . ?
F23 P2 F26 89.1(3) . . ?
F24 P2 F26 90.4(3) . . ?
F21 P2 F26 179.2(3) . . ?
F21 P2 F30 82.9(6) . . ?
F29 P2 F30 92.1(8) . . ?
F21 P2 F28 81.6(4) . . ?
F29 P2 F28 96.9(7) . . ?
F30 P2 F28 158.4(8) . . ?
F21 P2 F31 178.5(11) . . ?
F29 P2 F31 110.7(12) . . ?
F30 P2 F31 98.0(14) . . ?
F28 P2 F31 97.2(13) . . ?
F23 P2 F25 172.2(2) . . ?
F24 P2 F25 88.9(2) . . ?
F21 P2 F25 95.8(2) . . ?
F26 P2 F25 84.9(3) . . ?
F23 P2 F22 88.4(2) . . ?
F24 P2 F22 174.3(2) . . ?
F21 P2 F22 93.7(2) . . ?
F26 P2 F22 86.2(2) . . ?
F25 P2 F22 86.3(2) . . ?
F21 P2 F27 94.5(4) . . ?
F29 P2 F27 164.5(7) . . ?
F30 P2 F27 82.3(6) . . ?
F28 P2 F27 83.9(6) . . ?
F31 P2 F27 84.5(12) . . ?
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
Mn1 N5 2.171(2) . ?
Mn1 N2 2.177(2) . ?
Mn1 N3 2.249(2) . ?
Mn1 N6 2.253(3) . ?
Mn1 N4 2.274(2) . ?
Mn1 N1 2.277(2) . ?
O1 C2 1.370(4) . ?
O1 C1 1.422(4) . ?
O2 C20 1.374(4) . ?
O2 C23 1.427(4) . ?
O3 C25 1.374(4) . ?
O3 C24 1.423(4) . ?
O4 C43 1.372(4) . ?
O4 C46 1.432(4) . ?
N1 C8 1.281(4) . ?
N1 C5 1.445(4) . ?
N2 C10 1.335(4) . ?
N2 C14 1.338(4) . ?
N3 C15 1.283(4) . ?
N3 C17 1.430(4) . ?
N4 C31 1.284(4) . ?
N4 C28 1.443(4) . ?
N5 C33 1.339(4) . ?
N5 C37 1.341(4) . ?
N6 C38 1.283(4) . ?
N6 C40 1.438(4) . ?
C2 C7 1.381(5) . ?
C2 C3 1.388(4) . ?
C3 C4 1.378(4) . ?
C4 C5 1.392(4) . ?
C5 C6 1.384(4) . ?
C6 C7 1.392(5) . ?
C8 C9 1.494(4) . ?
C8 C10 1.496(5) . ?
C10 C11 1.392(4) . ?
C11 C12 1.384(5) . ?
C12 C13 1.385(5) . ?
C13 C14 1.392(4) . ?
C14 C15 1.500(4) . ?
C15 C16 1.493(4) . ?
C17 C18 1.388(4) . ?
C17 C22 1.392(4) . ?
C18 C19 1.390(4) . ?
C19 C20 1.387(4) . ?
C20 C21 1.393(4) . ?
C21 C22 1.374(4) . ?
C25 C30 1.383(4) . ?
C25 C26 1.386(5) . ?
C26 C27 1.382(5) . ?
C27 C28 1.386(4) . ?
C28 C29 1.377(4) . ?
C29 C30 1.390(4) . ?
C31 C32 1.495(4) . ?
C31 C33 1.499(4) . ?
C33 C34 1.386(4) . ?
C34 C35 1.381(5) . ?
C35 C36 1.382(5) . ?
C36 C37 1.396(4) . ?
C37 C38 1.497(4) . ?
C38 C39 1.501(5) . ?
C40 C45 1.390(4) . ?
C40 C41 1.395(4) . ?
C41 C42 1.377(4) . ?
C42 C43 1.393(4) . ?
C43 C44 1.393(4) . ?
C44 C45 1.388(4) . ?
P1 F16 1.593(2) . ?
P1 F15 1.595(2) . ?
P1 F14 1.598(2) . ?
P1 F11 1.599(2) . ?
P1 F13 1.606(2) . ?
P1 F12 1.609(2) . ?
P2 F23 1.567(3) . ?
P2 F24 1.573(3) . ?
P2 F21 1.577(2) . ?
P2 F29 1.584(7) . ?
P2 F26 1.593(3) . ?
P2 F30 1.595(7) . ?
P2 F28 1.595(7) . ?
P2 F31 1.598(7) . ?
P2 F25 1.610(3) . ?
P2 F22 1.610(2) . ?
P2 F27 1.620(7) . ?
