#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:31:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179794 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/90/7009003.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_7009003
loop_
_publ_author_name
'Youssef, Morsy Abu'
'Escuer, Albert'
'Goher, Mohamed A. S.'
'Mautner, Franz A.'
'Vicente, Ramon'
_publ_section_title
;
 Structure and magnetic behaviour of
 [{Mn2(3-Et,4-Mepy)6(μ1,1-N3)2(μ1,3-N3)}n][PF6]n and
 [{Mn2(3-ampy)4(μ1,1-N3)2(μ1,3-N3)(N3)(H2O)· 4H2O}n], two
 alternating ferro--antiferromagnetic one-dimensional compounds
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              413
_journal_paper_doi               10.1039/a907835e
_journal_year                    2000
_chemical_formula_sum            'C20 H34 Mn2 N20 O5'
_chemical_formula_weight         744.56
_chemical_name_common            '[Mn2(3-aminopyridine)4(N3)4(H2O)](H2O)4'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.64(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.881(6)
_cell_length_b                   12.913(3)
_cell_length_c                   15.741(5)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      7.2
_cell_volume                     3287.6(18)
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       'Omega-scan; delta Omega: 1.25 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3293
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         '3  (1 1 -3; -1 -3 2; 0 -4 0)'
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      1.49(3)
_exptl_crystal_density_method    'suspension method'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         2665
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_obs          0.0373
_refine_ls_shift/esd_max         0.454
_refine_ls_shift/esd_mean        0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0281P)²+4.3217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0875
_refine_ls_wR_factor_obs         0.0782
_reflns_number_observed          2255
_reflns_number_total             2670
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907835e.txt
_cod_data_source_block           alex1d
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+4.3217P] 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^)+(0.0281P)^2^+4.3217P] 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        3287.6(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7009003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.00813(2) 0.11487(2) 0.44828(2) 0.03184(7) Uani 1 d . .
N1 N -0.12854(9) 0.10961(13) 0.37321(11) 0.0401(4) Uani 1 d . .
C1 C -0.15712(11) 0.0436(2) 0.30702(12) 0.0382(5) Uani 1 d . .
H1 H -0.11912(11) 0.0048(2) 0.28774(12) 0.046 Uiso 1 calc R .
C2 C -0.24073(12) 0.0290(2) 0.26485(13) 0.0418(5) Uani 1 d . .
C3 C -0.29609(12) 0.0870(2) 0.2943(2) 0.0538(7) Uani 1 d . .
H3 H -0.35264(12) 0.0792(2) 0.2684(2) 0.065 Uiso 1 calc R .
C4 C -0.26728(13) 0.1560(2) 0.3620(2) 0.0564(7) Uani 1 d . .
H4 H -0.30410(13) 0.1959(2) 0.3822(2) 0.068 Uiso 1 calc R .
C5 C -0.18349(12) 0.1661(2) 0.40009(15) 0.0474(6) Uani 1 d . .
H5 H -0.16438(12) 0.2135(2) 0.44586(15) 0.057 Uiso 1 calc R .
N2 N -0.26664(11) -0.0390(2) 0.19372(12) 0.0548(6) Uani 1 d D .
N3 N 0.14225(9) 0.13188(13) 0.52580(10) 0.0358(4) Uani 1 d . .
C6 C 0.20100(11) 0.0928(2) 0.49364(13) 0.0373(5) Uani 1 d . .
H6 H 0.18477(11) 0.0525(2) 0.44265(13) 0.045 Uiso 1 calc R .
C7 C 0.28464(11) 0.1090(2) 0.53189(13) 0.0369(5) Uani 1 d . .
C8 C 0.30790(12) 0.1705(2) 0.60650(13) 0.0434(6) Uani 1 d . .
H8 H 0.36346(12) 0.1843(2) 0.63365(13) 0.052 Uiso 1 calc R .
C9 C 0.24817(13) 0.2109(2) 0.64018(14) 0.0467(6) Uani 1 d . .
H9 H 0.26292(13) 0.2524(2) 0.69055(14) 0.056 Uiso 1 calc R .
C10 C 0.16648(13) 0.1899(2) 0.59918(13) 0.0412(5) Uani 1 d . .
H10 H 0.12654(13) 0.2169(2) 0.62319(13) 0.049 Uiso 1 calc R .
N4 N 0.34313(10) 0.0638(2) 0.49588(12) 0.0482(5) Uani 1 d D .
N11 N -0.02158(9) 0.05903(13) 0.56857(10) 0.0375(4) Uani 1 d . .
N12 N -0.05998(10) 0.09557(13) 0.61313(11) 0.0396(4) Uani 1 d . .
N13 N -0.09713(13) 0.1297(2) 0.65723(14) 0.0721(6) Uani 1 d . .
N21 N 0.03911(10) 0.14051(15) 0.32411(10) 0.0456(5) Uani 1 d . .
N22 N 0.0000 0.1405(2) 0.2500 0.0338(6) Uani 1 d S .
N31 N -0.0035(2) 0.2874(3) 0.4562(2) 0.0287(9) Uani 0.50 d P 1
N32 N -0.0294(2) 0.3326(3) 0.3889(3) 0.0510(11) Uani 0.50 d P 1
N33 N -0.0462(3) 0.3831(5) 0.3276(3) 0.085(2) Uani 0.50 d P 1
O3 O -0.0053(3) 0.2811(4) 0.4668(3) 0.069(2) Uani 0.50 d PD 2
O4 O -0.0453(3) 0.4084(4) 0.3107(3) 0.0677(14) Uani 0.50 d PD 2
H43 H -0.0219(13) 0.4053(23) 0.2717(11) 0.080(9) Uiso 0.50 d PD 2
H44 H -0.0265(22) 0.4594(15) 0.3416(15) 0.080(9) Uiso 0.50 d PD 2
H41 H -0.0116(20) 0.3087(25) 0.5119(9) 0.080(9) Uiso 0.50 d PD 2
H42 H -0.0168(32) 0.3235(18) 0.4269(11) 0.080(9) Uiso 0.50 d PD 2
O1 O 0.0000 0.3234(2) 0.7500 0.0989(11) Uani 1 d SD .
O2 O -0.0444(2) 0.4049(2) 0.58516(15) 0.1172(9) Uani 1 d D .
HN4A H 0.3868(9) 0.1033(14) 0.5026(15) 0.064(4) Uiso 1 d D .
HN2A H -0.3148(8) -0.0659(17) 0.1932(14) 0.064(4) Uiso 1 d D .
HN4B H 0.3232(13) 0.0351(16) 0.4415(9) 0.064(4) Uiso 1 d D .
HN2B H -0.2282(9) -0.0797(15) 0.1848(14) 0.064(4) Uiso 1 d D .
H21 H -0.0815(14) 0.3644(21) 0.5554(18) 0.067(8) Uiso 0.50 d PD .
H22 H -0.0235(21) 0.3758(23) 0.6338(12) 0.067(8) Uiso 0.50 d PD .
H23 H -0.0126(10) 0.3913(28) 0.5552(15) 0.067(8) Uiso 0.50 d PD .
H24 H -0.0797(13) 0.4471(19) 0.5562(21) 0.067(8) Uiso 0.50 d PD .
H11 H 0.0000 0.2598(11) 0.7500 0.240(29) Uiso 1 d SD .
H12 H -0.0497(11) 0.3089(73) 0.7320(134) 0.240(29) Uiso 0.25 d PD .
H13 H 0.0056(88) 0.3644(28) 0.7915(23) 0.240(29) Uiso 0.25 d PD .
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'
Mn Mn 0.3368 0.7283 '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'
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
N21 Mn1 O3 91.78(14) . . yes
N21 Mn1 N11 169.70(7) . . yes
O3 Mn1 N11 98.52(14) . . yes
N21 Mn1 N31 86.92(11) . . yes
N11 Mn1 N31 103.37(10) . . yes
N21 Mn1 N3 90.51(6) . . yes
O3 Mn1 N3 87.61(13) . . yes
N11 Mn1 N3 90.41(6) . . yes
N31 Mn1 N3 87.91(9) . . yes
N21 Mn1 N1 90.39(7) . . yes
O3 Mn1 N1 88.30(13) . . yes
N11 Mn1 N1 89.43(6) . . yes
N31 Mn1 N1 88.08(9) . . yes
N3 Mn1 N1 175.84(6) . . yes
N21 Mn1 N11 89.31(7) . 5_556 yes
O3 Mn1 N11 178.91(13) . 5_556 yes
N11 Mn1 N11 80.40(6) . 5_556 yes
N31 Mn1 N11 176.22(10) . 5_556 yes
N3 Mn1 N11 92.35(6) . 5_556 yes
N1 Mn1 N11 91.73(6) . 5_556 yes
C1 N1 C5 118.0(2) . . ?
C1 N1 Mn1 120.97(13) . . ?
C5 N1 Mn1 120.74(13) . . ?
N1 C1 C2 123.6(2) . . ?
N1 C1 H1 118.20(11) . . ?
C2 C1 H1 118.20(13) . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 N2 121.8(2) . . ?
C1 C2 N2 120.8(2) . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.25(13) . . ?
C2 C3 H3 120.25(12) . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.23(13) . . ?
C5 C4 H4 120.23(15) . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 H5 119.01(11) . . ?
C4 C5 H5 119.01(15) . . ?
C2 N2 HN2A 109.4(15) . . ?
C2 N2 HN2B 115.5(12) . . ?
HN2A N2 HN2B 119.0(20) . . ?
C6 N3 C10 117.5(2) . . ?
C6 N3 Mn1 119.87(12) . . ?
C10 N3 Mn1 122.19(13) . . ?
N3 C6 C7 123.7(2) . . ?
N3 C6 H6 118.15(10) . . ?
C7 C6 H6 118.15(12) . . ?
C8 C7 C6 117.6(2) . . ?
C8 C7 N4 121.6(2) . . ?
C6 C7 N4 120.8(2) . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 H8 120.40(12) . . ?
C7 C8 H8 120.40(12) . . ?
C8 C9 C10 119.6(2) . . ?
C8 C9 H9 120.18(12) . . ?
C10 C9 H9 120.18(13) . . ?
N3 C10 C9 122.3(2) . . ?
N3 C10 H10 118.86(11) . . ?
C9 C10 H10 118.86(13) . . ?
C7 N4 HN4A 112.0(14) . . ?
C7 N4 HN4B 116.1(14) . . ?
HN4A N4 HN4B 115.1(21) . . ?
N12 N11 Mn1 132.47(14) . . yes
N12 N11 Mn1 123.52(14) . 5_556 yes
Mn1 N11 Mn1 99.60(6) . 5_556 yes
N13 N12 N11 178.9(2) . . yes
N22 N21 Mn1 133.07(12) . . yes
N21 N22 N21 180.0(3) 2 . yes
N32 N31 Mn1 117.3(3) . . yes
Mn1 N31 H41 111.7(19) . . ?
Mn1 N31 H42 133.9(22) . . ?
H41 N31 H42 109.3(29) . . ?
N33 N32 N31 172.0(5) . . yes
H43 N33 H44 75.9(17) . . ?
Mn1 O3 H41 125.5(22) . . ?
Mn1 O3 H42 124.6(18) . . ?
H41 O3 H42 108.2(25) . . ?
H43 O4 H44 107.1(25) . . ?
H11 O1 H12 76.9(66) . . ?
H11 O1 H13 130.0(32) . . ?
H12 O1 H13 106.9(100) . . ?
H21 O2 H22 106.3(27) . . ?
H21 O2 H23 92.9(29) . . ?
H22 O2 H23 104.6(32) . . ?
H21 O2 H24 78.6(27) . . ?
H22 O2 H24 147.1(35) . . ?
H23 O2 H24 107.6(27) . . ?
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 N21 2.188(2) . yes
Mn1 O3 2.187(5) . yes
Mn1 N11 2.214(2) . yes
Mn1 N31 2.243(4) . yes
Mn1 N3 2.254(2) . yes
Mn1 N1 2.272(2) . yes
Mn1 N11 2.280(2) 5_556 yes
N1 C1 1.326(3) . ?
N1 C5 1.340(3) . ?
C1 C2 1.390(3) . ?
C1 H1 0.93 . ?
C2 C3 1.377(3) . ?
C2 N2 1.391(3) . ?
C3 C4 1.367(3) . ?
C3 H3 0.93 . ?
C4 C5 1.375(3) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
N2 HN2A 0.882(14) . ?
N2 HN2B 0.878(14) . ?
N3 C6 1.335(3) . ?
N3 C10 1.339(2) . ?
C6 C7 1.383(3) . ?
C6 H6 0.93 . ?
C7 C8 1.379(3) . ?
C7 N4 1.399(3) . ?
C8 C9 1.370(3) . ?
C8 H8 0.93 . ?
C9 C10 1.372(3) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
N4 HN4A 0.877(14) . ?
N4 HN4B 0.904(13) . ?
N11 N12 1.181(2) . ?
N11 Mn1 2.280(2) 5_556 ?
N12 N13 1.148(3) . ?
N21 N22 1.164(2) . ?
N22 N21 1.164(2) 2 ?
N31 N32 1.179(5) . ?
N31 H41 0.97(2) . ?
N31 H42 0.65(2) . ?
N32 N33 1.131(6) . ?
N32 H42 0.59(2) . ?
N33 H43 1.11(2) . ?
N33 H44 1.04(2) . ?
O3 H41 0.83(2) . ?
O3 H42 0.81(2) . ?
O4 H43 0.82(2) . ?
O4 H44 0.83(2) . ?
O1 H11 0.821(15) . ?
O1 H12 0.83(2) . ?
O1 H13 0.83(2) . ?
O2 H21 0.85(2) . ?
O2 H22 0.84(2) . ?
O2 H23 0.83(2) . ?
O2 H24 0.84(2) . ?
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
N21 Mn1 N1 C1 55.8(2) . . . . ?
O3 Mn1 N1 C1 147.6(2) . . . . ?
N11 Mn1 N1 C1 -113.9(2) . . . . ?
N31 Mn1 N1 C1 142.7(2) . . . . ?
N3 Mn1 N1 C1 158.2(8) . . . . ?
N11 Mn1 N1 C1 -33.5(2) 5_556 . . . ?
N21 Mn1 N1 C5 -130.7(2) . . . . ?
O3 Mn1 N1 C5 -38.9(2) . . . . ?
N11 Mn1 N1 C5 59.6(2) . . . . ?
N31 Mn1 N1 C5 -43.8(2) . . . . ?
N3 Mn1 N1 C5 -28.3(9) . . . . ?
N11 Mn1 N1 C5 140.0(2) 5_556 . . . ?
C5 N1 C1 C2 -0.7(3) . . . . ?
Mn1 N1 C1 C2 172.9(2) . . . . ?
N1 C1 C2 C3 0.0(3) . . . . ?
N1 C1 C2 N2 177.8(2) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
N2 C2 C3 C4 -177.2(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C1 N1 C5 C4 0.9(3) . . . . ?
Mn1 N1 C5 C4 -172.8(2) . . . . ?
C3 C4 C5 N1 -0.4(4) . . . . ?
N21 Mn1 N3 C6 -38.4(2) . . . . ?
O3 Mn1 N3 C6 -130.2(2) . . . . ?
N11 Mn1 N3 C6 131.3(2) . . . . ?
N31 Mn1 N3 C6 -125.3(2) . . . . ?
N1 Mn1 N3 C6 -140.8(8) . . . . ?
N11 Mn1 N3 C6 50.9(2) 5_556 . . . ?
N21 Mn1 N3 C10 134.1(2) . . . . ?
O3 Mn1 N3 C10 42.4(2) . . . . ?
N11 Mn1 N3 C10 -56.2(2) . . . . ?
N31 Mn1 N3 C10 47.2(2) . . . . ?
N1 Mn1 N3 C10 31.7(9) . . . . ?
N11 Mn1 N3 C10 -136.6(2) 5_556 . . . ?
C10 N3 C6 C7 0.1(3) . . . . ?
Mn1 N3 C6 C7 173.0(2) . . . . ?
N3 C6 C7 C8 -1.2(3) . . . . ?
N3 C6 C7 N4 178.6(2) . . . . ?
C6 C7 C8 C9 1.2(3) . . . . ?
N4 C7 C8 C9 -178.6(2) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C6 N3 C10 C9 1.0(3) . . . . ?
Mn1 N3 C10 C9 -171.7(2) . . . . ?
C8 C9 C10 N3 -1.0(3) . . . . ?
N21 Mn1 N11 N12 -153.3(3) . . . . ?
O3 Mn1 N11 N12 24.0(2) . . . . ?
N31 Mn1 N11 N12 23.7(2) . . . . ?
N3 Mn1 N11 N12 111.6(2) . . . . ?
N1 Mn1 N11 N12 -64.2(2) . . . . ?
N11 Mn1 N11 N12 -156.1(2) 5_556 . . . ?
N21 Mn1 N11 Mn1 2.8(3) . . . 5_556 ?
O3 Mn1 N11 Mn1 -179.96(13) . . . 5_556 ?
N31 Mn1 N11 Mn1 179.74(9) . . . 5_556 ?
N3 Mn1 N11 Mn1 -92.31(6) . . . 5_556 ?
N1 Mn1 N11 Mn1 91.85(6) . . . 5_556 ?
N11 Mn1 N11 Mn1 0.0 5_556 . . 5_556 ?
Mn1 N11 N12 N13 175.8(1000) . . . . ?
Mn1 N11 N12 N13 24.4(108) 5_556 . . . ?
O3 Mn1 N21 N22 -94.9(3) . . . . ?
N11 Mn1 N21 N22 82.4(4) . . . . ?
N31 Mn1 N21 N22 -94.6(2) . . . . ?
N3 Mn1 N21 N22 177.5(2) . . . . ?
N1 Mn1 N21 N22 -6.6(2) . . . . ?
N11 Mn1 N21 N22 85.2(2) 5_556 . . . ?
Mn1 N21 N22 N21 101.5(1000) . . . 2 ?
N21 Mn1 N31 N32 34.5(3) . . . . ?
O3 Mn1 N31 N32 -148.5(22) . . . . ?
N11 Mn1 N31 N32 -145.0(3) . . . . ?
N3 Mn1 N31 N32 125.1(3) . . . . ?
N1 Mn1 N31 N32 -56.0(3) . . . . ?
N11 Mn1 N31 N32 31.2(16) 5_556 . . . ?
Mn1 N31 N32 N33 -127.5(37) . . . . ?
