#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:06:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179313 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/10/4321073.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_4321073
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]+, (P F6)-'
_chemical_formula_sum            'C46 H46 F6 Mn N6 O4 P'
_chemical_formula_weight         946.80
_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                 93.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3162(8)
_cell_length_b                   23.911(2)
_cell_length_c                   14.6946(9)
_cell_measurement_reflns_used    10136
_cell_measurement_temperature    100(2)
_cell_volume                     4317.1(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       'ω-scan, 60 sec./frame'
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61523
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue, almost black'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         9860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_obs          0.0316
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0429P)²+1.1021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0861
_refine_ls_wR_factor_obs         0.0802
_reflns_number_observed          7824
_reflns_number_total             9876
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000113j_2.cif
_cod_data_source_block           '[Mn(III)L(1)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^)+(0.0429P)^2^+1.1021P] 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^)+(0.0429P)^2^+1.1021P] 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        4317.2(5)
_cod_database_code               4321073
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 0.74586(2) 0.119501(9) 0.214051(14) 0.01391(6) Uani 1 d . .
O1 O 1.25256(9) 0.20853(5) 0.17923(8) 0.0287(3) Uani 1 d . .
O2 O 0.43516(9) 0.15671(4) -0.19098(7) 0.0219(2) Uani 1 d . .
O3 O 0.83594(10) -0.15973(4) 0.12186(8) 0.0265(3) Uani 1 d . .
O4 O 0.37104(9) 0.14299(5) 0.51345(7) 0.0236(2) Uani 1 d . .
N1 N 0.87520(10) 0.11454(5) 0.30186(8) 0.0157(3) Uani 1 d . .
N2 N 0.69908(10) 0.06823(5) 0.30076(8) 0.0152(3) Uani 1 d . .
N3 N 0.59966(10) 0.09976(5) 0.16047(8) 0.0151(3) Uani 1 d . .
N4 N 0.81794(10) 0.07411(5) 0.12120(8) 0.0159(3) Uani 1 d . .
N5 N 0.79675(10) 0.17585(5) 0.13823(8) 0.0157(3) Uani 1 d . .
N6 N 0.68631(10) 0.18804(5) 0.26801(8) 0.0163(3) Uani 1 d . .
C1 C 1.2661(2) 0.26750(8) 0.17539(13) 0.0385(5) Uani 1 d . .
H1A H 1.3299(7) 0.27630(8) 0.1417(8) 0.058 Uiso 1 calc R .
H1B H 1.2766(11) 0.28245(11) 0.23747(14) 0.058 Uiso 1 calc R .
H1C H 1.2012(5) 0.28441(9) 0.1444(8) 0.058 Uiso 1 calc R .
C2 C 1.16045(13) 0.18885(7) 0.21620(10) 0.0217(3) Uani 1 d . .
C3 C 1.14624(13) 0.13115(7) 0.21095(11) 0.0233(3) Uani 1 d . .
H3 H 1.19967(13) 0.10849(7) 0.18532(11) 0.028 Uiso 1 calc R .
C4 C 1.05434(13) 0.10674(6) 0.24303(11) 0.0206(3) Uani 1 d . .
H4 H 1.04465(13) 0.06737(6) 0.23917(11) 0.025 Uiso 1 calc R .
C5 C 0.97627(12) 0.13978(6) 0.28084(10) 0.0170(3) Uani 1 d . .
C6 C 0.99228(13) 0.19701(6) 0.28860(10) 0.0201(3) Uani 1 d . .
H6 H 0.93980(13) 0.21949(6) 0.31583(10) 0.024 Uiso 1 calc R .
C7 C 1.08463(13) 0.22180(7) 0.25681(11) 0.0227(3) Uani 1 d . .
H7 H 1.09569(13) 0.26098(7) 0.26286(11) 0.027 Uiso 1 calc R .
C8 C 0.86968(12) 0.08207(6) 0.37394(10) 0.0175(3) Uani 1 d . .
C9 C 0.96093(13) 0.07337(7) 0.44524(10) 0.0217(3) Uani 1 d . .
H9A H 1.0017(6) 0.0397(3) 0.4307(4) 0.033 Uiso 1 calc R .
H9B H 0.93121(14) 0.0689(5) 0.5050(2) 0.033 Uiso 1 calc R .
H9C H 1.0096(5) 0.1058(2) 0.4467(5) 0.033 Uiso 1 calc R .
C10 C 0.76553(12) 0.05479(6) 0.37648(10) 0.0170(3) Uani 1 d . .
C11 C 0.72937(13) 0.01953(6) 0.44328(10) 0.0187(3) Uani 1 d . .
H11 H 0.77679(13) 0.00939(6) 0.49435(10) 0.022 Uiso 1 calc R .
C12 C 0.62336(13) -0.00081(6) 0.43488(10) 0.0209(3) Uani 1 d . .
H12 H 0.59815(13) -0.02516(6) 0.47996(10) 0.025 Uiso 1 calc R .
C13 C 0.55420(13) 0.01473(6) 0.35990(10) 0.0188(3) Uani 1 d . .
H13 H 0.48088(13) 0.00213(6) 0.35450(10) 0.023 Uiso 1 calc R .
C14 C 0.59394(12) 0.04886(6) 0.29325(10) 0.0163(3) Uani 1 d . .
C15 C 0.53781(12) 0.06831(6) 0.20990(10) 0.0162(3) Uani 1 d . .
C16 C 0.42019(12) 0.05604(7) 0.18724(11) 0.0203(3) Uani 1 d . .
H16A H 0.3808(2) 0.0581(4) 0.2428(2) 0.030 Uiso 1 calc R .
H16B H 0.41254(14) 0.0184(2) 0.1611(7) 0.030 Uiso 1 calc R .
H16C H 0.3901(2) 0.0835(3) 0.1429(6) 0.030 Uiso 1 calc R .
C17 C 0.55970(12) 0.11505(6) 0.06993(10) 0.0157(3) Uani 1 d . .
C18 C 0.53919(12) 0.07306(6) 0.00607(10) 0.0183(3) Uani 1 d . .
H18 H 0.55322(12) 0.03526(6) 0.02301(10) 0.022 Uiso 1 calc R .
C19 C 0.49845(13) 0.08521(6) -0.08237(10) 0.0190(3) Uani 1 d . .
H19 H 0.48456(13) 0.05602(6) -0.12546(10) 0.023 Uiso 1 calc R .
C20 C 0.47833(12) 0.14051(6) -0.10689(10) 0.0175(3) Uani 1 d . .
C21 C 0.50245(13) 0.18319(6) -0.04387(10) 0.0191(3) Uani 1 d . .
H21 H 0.49086(13) 0.22109(6) -0.06134(10) 0.023 Uiso 1 calc R .
C22 C 0.54321(12) 0.17060(6) 0.04405(10) 0.0180(3) Uani 1 d . .
H22 H 0.55985(12) 0.19981(6) 0.08657(10) 0.022 Uiso 1 calc R .
C23 C 0.41962(14) 0.11360(7) -0.25826(10) 0.0250(4) Uani 1 d . .
H23A H 0.3924(9) 0.13015(9) -0.3165(2) 0.037 Uiso 1 calc R .
H23B H 0.3667(7) 0.0864(3) -0.2385(4) 0.037 Uiso 1 calc R .
H23C H 0.4891(2) 0.0948(3) -0.2659(6) 0.037 Uiso 1 calc R .
C31 C 0.7996(2) -0.19108(7) 0.04247(12) 0.0312(4) Uani 1 d . .
H31A H 0.8140(9) -0.23092(9) 0.0533(3) 0.047 Uiso 1 calc R .
H31B H 0.8386(7) -0.1785(4) -0.0097(2) 0.047 Uiso 1 calc R .
H31C H 0.7213(2) -0.1853(4) 0.0295(5) 0.047 Uiso 1 calc R .
C32 C 0.82396(13) -0.10270(6) 0.11750(11) 0.0202(3) Uani 1 d . .
C33 C 0.86832(13) -0.07334(6) 0.19291(10) 0.0207(3) Uani 1 d . .
H33 H 0.90154(13) -0.09303(6) 0.24364(10) 0.025 Uiso 1 calc R .
C34 C 0.86413(12) -0.01549(6) 0.19415(10) 0.0188(3) Uani 1 d . .
H34 H 0.89303(12) 0.00427(6) 0.24643(10) 0.023 Uiso 1 calc R .
C35 C 0.81786(12) 0.01403(6) 0.11935(10) 0.0168(3) Uani 1 d . .
C36 C 0.77241(13) -0.01568(7) 0.04471(10) 0.0212(3) Uani 1 d . .
H36 H 0.73943(13) 0.00397(7) -0.00616(10) 0.025 Uiso 1 calc R .
C37 C 0.77477(13) -0.07390(7) 0.04381(11) 0.0221(3) Uani 1 d . .
H37 H 0.74278(13) -0.09384(7) -0.00715(11) 0.027 Uiso 1 calc R .
C38 C 0.86714(12) 0.10208(6) 0.05819(10) 0.0177(3) Uani 1 d . .
C39 C 0.93302(14) 0.07690(7) -0.01323(11) 0.0257(4) Uani 1 d . .
H39A H 1.0000(5) 0.0986(3) -0.0177(6) 0.039 Uiso 1 calc R .
H39B H 0.8906(4) 0.0774(4) -0.0722(2) 0.039 Uiso 1 calc R .
H39C H 0.9516(8) 0.0382(2) 0.0034(4) 0.039 Uiso 1 calc R .
C40 C 0.85752(12) 0.16183(6) 0.06694(10) 0.0179(3) Uani 1 d . .
C41 C 0.90224(13) 0.20312(7) 0.01396(11) 0.0229(3) Uani 1 d . .
H41 H 0.94299(13) 0.19309(7) -0.03614(11) 0.027 Uiso 1 calc R .
C42 C 0.88670(13) 0.25909(7) 0.03505(11) 0.0250(4) Uani 1 d . .
H42 H 0.91776(13) 0.28750(7) -0.00015(11) 0.030 Uiso 1 calc R .
C43 C 0.82569(13) 0.27347(7) 0.10767(11) 0.0228(3) Uani 1 d . .
H43 H 0.81496(13) 0.31164(7) 0.12260(11) 0.027 Uiso 1 calc R .
C44 C 0.78050(12) 0.23125(6) 0.15824(10) 0.0183(3) Uani 1 d . .
C45 C 0.71251(12) 0.23686(6) 0.23382(10) 0.0184(3) Uani 1 d . .
C46 C 0.67552(15) 0.29218(7) 0.26743(12) 0.0280(4) Uani 1 d . .
H46A H 0.6098(6) 0.3040(2) 0.2311(5) 0.042 Uiso 1 calc R .
H46B H 0.7331(4) 0.32000(13) 0.2617(8) 0.042 Uiso 1 calc R .
H46C H 0.6594(9) 0.28888(14) 0.3316(3) 0.042 Uiso 1 calc R .
C47 C 0.60549(12) 0.18344(6) 0.33339(10) 0.0166(3) Uani 1 d . .
C48 C 0.63367(13) 0.16931(6) 0.42406(10) 0.0198(3) Uani 1 d . .
H48 H 0.70816(13) 0.16813(6) 0.44559(10) 0.024 Uiso 1 calc R .
C49 C 0.55397(13) 0.15699(6) 0.48288(10) 0.0207(3) Uani 1 d . .
H49 H 0.57378(13) 0.14789(6) 0.54474(10) 0.025 Uiso 1 calc R .
C50 C 0.44462(13) 0.15792(6) 0.45137(10) 0.0184(3) Uani 1 d . .
C51 C 0.41527(13) 0.17303(6) 0.36171(10) 0.0184(3) Uani 1 d . .
H51 H 0.34071(13) 0.17463(6) 0.34045(10) 0.022 Uiso 1 calc R .
C52 C 0.49597(12) 0.18581(6) 0.30337(10) 0.0183(3) Uani 1 d . .
H52 H 0.47602(12) 0.19631(6) 0.24214(10) 0.022 Uiso 1 calc R .
C53 C 0.26222(14) 0.13159(7) 0.47819(12) 0.0261(4) Uani 1 d . .
H53A H 0.2289(3) 0.16605(12) 0.4534(7) 0.039 Uiso 1 calc R .
H53B H 0.2198(3) 0.1174(5) 0.5273(2) 0.039 Uiso 1 calc R .
H53C H 0.26342(15) 0.1035(4) 0.4298(5) 0.039 Uiso 1 calc R .
P1 P 0.79782(3) 0.04997(2) 0.71033(3) 0.01923(9) Uani 1 d . .
F1 F 0.68689(8) 0.06787(4) 0.75260(7) 0.0337(2) Uani 1 d . .
F2 F 0.90840(8) 0.03160(4) 0.66687(7) 0.0311(2) Uani 1 d . .
F3 F 0.85980(8) 0.10126(4) 0.76069(6) 0.0286(2) Uani 1 d . .
F4 F 0.82691(8) 0.01061(4) 0.79656(6) 0.0294(2) Uani 1 d . .
F5 F 0.73611(8) -0.00156(4) 0.65850(6) 0.0287(2) Uani 1 d . .
F6 F 0.76823(9) 0.08925(4) 0.62345(6) 0.0304(2) Uani 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'
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 173.78(5) . . ?
N5 Mn1 N3 105.49(5) . . ?
N2 Mn1 N3 78.53(5) . . ?
N5 Mn1 N1 98.19(5) . . ?
N2 Mn1 N1 77.92(5) . . ?
N3 Mn1 N1 156.31(5) . . ?
N5 Mn1 N6 78.03(5) . . ?
N2 Mn1 N6 97.37(5) . . ?
N3 Mn1 N6 90.27(5) . . ?
N1 Mn1 N6 95.27(5) . . ?
N5 Mn1 N4 78.64(5) . . ?
N2 Mn1 N4 106.20(5) . . ?
N3 Mn1 N4 91.94(5) . . ?
N1 Mn1 N4 92.12(5) . . ?
N6 Mn1 N4 156.30(5) . . ?
C2 O1 C1 117.24(14) . . ?
C20 O2 C23 116.45(12) . . ?
C32 O3 C31 117.09(13) . . ?
C50 O4 C53 116.93(12) . . ?
C8 N1 C5 120.91(13) . . ?
C8 N1 Mn1 118.30(10) . . ?
C5 N1 Mn1 120.28(9) . . ?
C14 N2 C10 119.49(12) . . ?
C14 N2 Mn1 119.70(10) . . ?
C10 N2 Mn1 120.44(10) . . ?
C15 N3 C17 118.73(12) . . ?
C15 N3 Mn1 117.48(10) . . ?
C17 N3 Mn1 123.71(10) . . ?
C38 N4 C35 119.48(12) . . ?
C38 N4 Mn1 116.73(10) . . ?
C35 N4 Mn1 123.79(9) . . ?
C40 N5 C44 119.64(13) . . ?
C40 N5 Mn1 119.92(10) . . ?
C44 N5 Mn1 120.24(10) . . ?
C45 N6 C47 121.47(12) . . ?
C45 N6 Mn1 118.16(10) . . ?
C47 N6 Mn1 119.82(9) . . ?
O1 C2 C7 125.03(14) . . ?
O1 C2 C3 114.92(15) . . ?
C7 C2 C3 120.05(15) . . ?
C4 C3 C2 120.1(2) . . ?
C3 C4 C5 120.06(15) . . ?
C6 C5 C4 119.71(14) . . ?
C6 C5 N1 121.18(14) . . ?
C4 C5 N1 118.76(13) . . ?
C5 C6 C7 120.52(15) . . ?
C2 C7 C6 119.49(14) . . ?
N1 C8 C10 112.49(13) . . ?
N1 C8 C9 124.47(14) . . ?
C10 C8 C9 123.04(13) . . ?
N2 C10 C11 120.80(14) . . ?
N2 C10 C8 110.77(13) . . ?
C11 C10 C8 128.43(14) . . ?
C10 C11 C12 119.60(14) . . ?
C11 C12 C13 119.67(14) . . ?
C14 C13 C12 119.16(14) . . ?
N2 C14 C13 121.19(14) . . ?
N2 C14 C15 110.72(13) . . ?
C13 C14 C15 128.09(14) . . ?
N3 C15 C14 112.92(13) . . ?
N3 C15 C16 125.17(13) . . ?
C14 C15 C16 121.81(13) . . ?
C18 C17 C22 119.34(13) . . ?
C18 C17 N3 118.59(13) . . ?
C22 C17 N3 122.06(13) . . ?
C17 C18 C19 121.23(14) . . ?
C20 C19 C18 119.19(14) . . ?
O2 C20 C19 123.76(14) . . ?
O2 C20 C21 116.37(13) . . ?
C19 C20 C21 119.88(13) . . ?
C22 C21 C20 120.40(13) . . ?
C21 C22 C17 119.88(13) . . ?
O3 C32 C37 124.72(14) . . ?
O3 C32 C33 115.40(14) . . ?
C37 C32 C33 119.86(14) . . ?
C34 C33 C32 120.10(14) . . ?
C33 C34 C35 120.60(14) . . ?
C36 C35 C34 118.89(14) . . ?
C36 C35 N4 121.67(13) . . ?
C34 C35 N4 119.43(13) . . ?
C35 C36 C37 120.69(14) . . ?
C32 C37 C36 119.81(14) . . ?
N4 C38 C40 113.25(13) . . ?
N4 C38 C39 125.75(14) . . ?
C40 C38 C39 120.91(13) . . ?
N5 C40 C41 120.74(14) . . ?
N5 C40 C38 111.32(13) . . ?
C41 C40 C38 127.93(14) . . ?
C42 C41 C40 119.45(15) . . ?
C41 C42 C43 119.96(15) . . ?
C42 C43 C44 119.18(15) . . ?
N5 C44 C43 121.01(14) . . ?
N5 C44 C45 110.80(13) . . ?
C43 C44 C45 128.19(14) . . ?
N6 C45 C44 112.40(13) . . ?
N6 C45 C46 124.69(14) . . ?
C44 C45 C46 122.91(14) . . ?
C52 C47 C48 118.99(14) . . ?
C52 C47 N6 119.14(13) . . ?
C48 C47 N6 121.32(13) . . ?
C49 C48 C47 120.51(14) . . ?
C48 C49 C50 120.00(14) . . ?
O4 C50 C51 123.76(14) . . ?
O4 C50 C49 116.16(13) . . ?
C51 C50 C49 120.08(14) . . ?
C50 C51 C52 119.43(14) . . ?
C51 C52 C47 120.95(14) . . ?
F1 P1 F3 90.48(6) . . ?
F1 P1 F4 90.03(6) . . ?
F3 P1 F4 90.63(5) . . ?
F1 P1 F2 179.29(6) . . ?
F3 P1 F2 90.17(6) . . ?
F4 P1 F2 90.25(6) . . ?
F1 P1 F6 89.95(6) . . ?
F3 P1 F6 89.67(5) . . ?
F4 P1 F6 179.70(5) . . ?
F2 P1 F6 89.77(6) . . ?
F1 P1 F5 90.03(6) . . ?
F3 P1 F5 179.31(6) . . ?
F4 P1 F5 89.83(5) . . ?
F2 P1 F5 89.31(5) . . ?
F6 P1 F5 89.87(5) . . ?
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 1.8832(12) . ?
Mn1 N2 1.8867(12) . ?
Mn1 N3 1.9720(13) . ?
Mn1 N1 1.9831(13) . ?
Mn1 N6 1.9831(12) . ?
Mn1 N4 1.9988(12) . ?
O1 C2 1.374(2) . ?
O1 C1 1.421(2) . ?
O2 C20 1.367(2) . ?
O2 C23 1.432(2) . ?
O3 C32 1.373(2) . ?
O3 C31 1.432(2) . ?
O4 C50 1.377(2) . ?
O4 C53 1.429(2) . ?
N1 C8 1.319(2) . ?
N1 C5 1.436(2) . ?
N2 C14 1.373(2) . ?
N2 C10 1.373(2) . ?
N3 C15 1.323(2) . ?
N3 C17 1.434(2) . ?
N4 C38 1.323(2) . ?
N4 C35 1.437(2) . ?
N5 C40 1.371(2) . ?
N5 C44 1.375(2) . ?
N6 C45 1.320(2) . ?
N6 C47 1.435(2) . ?
C2 C7 1.388(2) . ?
C2 C3 1.392(2) . ?
C3 C4 1.385(2) . ?
C4 C5 1.390(2) . ?
C5 C6 1.386(2) . ?
C6 C7 1.392(2) . ?
C8 C10 1.442(2) . ?
C8 C9 1.497(2) . ?
C10 C11 1.390(2) . ?
C11 C12 1.391(2) . ?
C12 C13 1.396(2) . ?
C13 C14 1.390(2) . ?
C14 C15 1.441(2) . ?
C15 C16 1.493(2) . ?
C17 C18 1.386(2) . ?
C17 C22 1.393(2) . ?
C18 C19 1.391(2) . ?
C19 C20 1.388(2) . ?
C20 C21 1.396(2) . ?
C21 C22 1.386(2) . ?
C32 C37 1.387(2) . ?
C32 C33 1.391(2) . ?
C33 C34 1.384(2) . ?
C34 C35 1.394(2) . ?
C35 C36 1.391(2) . ?
C36 C37 1.393(2) . ?
C38 C40 1.440(2) . ?
C38 C39 1.497(2) . ?
C40 C41 1.394(2) . ?
C41 C42 1.390(2) . ?
C42 C43 1.390(2) . ?
C43 C44 1.392(2) . ?
C44 C45 1.443(2) . ?
C45 C46 1.494(2) . ?
C47 C52 1.391(2) . ?
C47 C48 1.395(2) . ?
C48 C49 1.384(2) . ?
C49 C50 1.394(2) . ?
C50 C51 1.390(2) . ?
C51 C52 1.391(2) . ?
P1 F1 1.5977(10) . ?
P1 F3 1.5989(10) . ?
P1 F4 1.5990(10) . ?
P1 F2 1.6050(10) . ?
P1 F6 1.6065(10) . ?
P1 F5 1.6113(10) . ?
