#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/74/2017401.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_2017401
loop_
_publ_author_name
'Nielsen, Anne'
'McKenzie, Christine J.'
'Bond, Andrew D.'
_publ_section_title
;Di-μ-oxido-bis{bis[N,N'-bis(2-pyridylmethyl)ethane-1,2-diamine]manganese(III,IV)}
 tris(perchlorate) hexahydrate: clarification of an order--disorder phase
 transition
;
_journal_coeditor_code           SF3119
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m447
_journal_page_last               m450
_journal_paper_doi               10.1107/S0108270109042127
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn2 O2 (C14 H18 N4)2] (Cl O4)3, 6H2 O'
_chemical_formula_moiety         'C28 H36 Mn2 N8 O2 3+, 3(Cl O4 -), 6(H2 O)'
_chemical_formula_sum            'C28 H48 Cl3 Mn2 N8 O20'
_chemical_formula_weight         1032.97
_chemical_name_systematic
;
Di-μ-oxido-bis{bis[N,N'-bis(2-pyridylpyridyl)ethane-1,2-
diamine]manganese(III,IV)} tris(perchlorate) hexahydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.912(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1204(9)
_cell_length_b                   12.2337(7)
_cell_length_c                   23.6514(16)
_cell_measurement_reflns_used    9164
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.18
_cell_volume                     4207.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker Nonius, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Nonius X8 APEXII CCD area-detector'
_diffrn_measurement_method       'thin-slice ω and φ scans'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            82186
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         3.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.834
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8600
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0826P)²+4.7043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                6203
_reflns_number_total             8600
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sf3119.cif
_cod_data_source_block           I_180K
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017401
_cod_database_fobs_code          2017401
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 0.49969(3) 0.41996(4) 0.253395(19) 0.01791(14) Uani d . 1 . .
Mn Mn2 0.50311(3) 0.20276(4) 0.254490(19) 0.01730(14) Uani d . 1 . .
O O1 0.41960(14) 0.30623(16) 0.25654(9) 0.0209(5) Uani d . 1 . .
O O2 0.58198(14) 0.30965(16) 0.25184(9) 0.0198(5) Uani d . 1 . .
N N1 0.54010(18) 0.4430(2) 0.35218(12) 0.0250(6) Uani d . 1 . .
N N2 0.59674(17) 0.5454(2) 0.27016(12) 0.0232(6) Uani d . 1 . .
H H2B 0.6236 0.5501 0.2392 0.028 Uiso calc R 1 . .
N N3 0.40536(18) 0.5509(2) 0.23345(12) 0.0251(6) Uani d . 1 . .
H H3B 0.3771 0.5591 0.2635 0.030 Uiso calc R 1 . .
N N4 0.46285(17) 0.4401(2) 0.15499(12) 0.0225(6) Uani d . 1 . .
N N5 0.55890(18) 0.1774(2) 0.34143(12) 0.0233(6) Uani d . 1 . .
N N6 0.42180(19) 0.0734(2) 0.26675(13) 0.0263(6) Uani d . 1 . .
H H6C 0.3622 0.0859 0.2435 0.032 Uiso calc R 1 . .
N N7 0.59111(18) 0.0811(2) 0.24230(12) 0.0231(6) Uani d . 1 . .
H H7C 0.6492 0.0956 0.2671 0.028 Uiso calc R 1 . .
N N8 0.45115(18) 0.1777(2) 0.16735(11) 0.0222(6) Uani d . 1 . .
C C1 0.4970(2) 0.4069(3) 0.39170(16) 0.0316(8) Uani d . 1 . .
H H1A 0.4375 0.3757 0.3777 0.038 Uiso calc R 1 . .
C C2 0.5358(3) 0.4135(3) 0.45097(17) 0.0406(9) Uani d . 1 . .
H H2A 0.5039 0.3872 0.4777 0.049 Uiso calc R 1 . .
C C3 0.6229(3) 0.4594(3) 0.47146(17) 0.0435(10) Uani d . 1 . .
H H3A 0.6515 0.4650 0.5125 0.052 Uiso calc R 1 . .
C C4 0.6669(3) 0.4965(3) 0.43170(16) 0.0368(9) Uani d . 1 . .
H H4A 0.7262 0.5287 0.4448 0.044 Uiso calc R 1 . .
C C5 0.6241(2) 0.4867(3) 0.37223(15) 0.0270(7) Uani d . 1 . .
C C6 0.6690(2) 0.5209(3) 0.32554(14) 0.0268(7) Uani d . 1 . .
H H6A 0.7074 0.5866 0.3387 0.032 Uiso calc R 1 . .
H H6B 0.7092 0.4615 0.3186 0.032 Uiso calc R 1 . .
C C7 0.5489(2) 0.6501(3) 0.27481(16) 0.0295(8) Uani d . 1 . .
H H7A 0.5870 0.7126 0.2689 0.035 Uiso calc R 1 . .
H H7B 0.5392 0.6566 0.3144 0.035 Uiso calc R 1 . .
C C8 0.4578(2) 0.6517(3) 0.22874(16) 0.0307(8) Uani d . 1 . .
H H8A 0.4222 0.7169 0.2343 0.037 Uiso calc R 1 . .
H H8B 0.4679 0.6559 0.1892 0.037 Uiso calc R 1 . .
C C9 0.3350(2) 0.5284(3) 0.17747(15) 0.0295(8) Uani d . 1 . .
H H9A 0.2995 0.5957 0.1633 0.035 Uiso calc R 1 . .
H H9B 0.2918 0.4719 0.1838 0.035 Uiso calc R 1 . .
C C10 0.3813(2) 0.4891(3) 0.13232(15) 0.0259(7) Uani d . 1 . .
C C11 0.3446(2) 0.5017(3) 0.07254(16) 0.0362(9) Uani d . 1 . .
H H11A 0.2877 0.5385 0.0575 0.043 Uiso calc R 1 . .
C C12 0.3914(3) 0.4603(3) 0.03498(17) 0.0400(9) Uani d . 1 . .
H H12A 0.3664 0.4669 -0.0064 0.048 Uiso calc R 1 . .
C C13 0.4754(2) 0.4089(3) 0.05795(16) 0.0343(8) Uani d . 1 . .
H H13A 0.5092 0.3801 0.0328 0.041 Uiso calc R 1 . .
C C14 0.5086(2) 0.4006(3) 0.11826(15) 0.0270(7) Uani d . 1 . .
H H14A 0.5660 0.3655 0.1344 0.032 Uiso calc R 1 . .
C C15 0.6430(2) 0.2127(3) 0.37120(15) 0.0278(7) Uani d . 1 . .
H H15A 0.6761 0.2591 0.3521 0.033 Uiso calc R 1 . .
C C16 0.6820(3) 0.1832(3) 0.42869(16) 0.0387(9) Uani d . 1 . .
H H16A 0.7412 0.2092 0.4494 0.046 Uiso calc R 1 . .
C C17 0.6330(3) 0.1146(4) 0.45585(18) 0.0497(11) Uani d . 1 . .
H H17A 0.6585 0.0933 0.4956 0.060 Uiso calc R 1 . .
C C18 0.5471(3) 0.0772(4) 0.42502(17) 0.0458(10) Uani d . 1 . .
H H18A 0.5131 0.0302 0.4432 0.055 Uiso calc R 1 . .
C C19 0.5117(2) 0.1093(3) 0.36742(15) 0.0296(8) Uani d . 1 . .
C C20 0.4199(2) 0.0733(3) 0.32918(15) 0.0316(8) Uani d . 1 . .
H H20A 0.4058 -0.0011 0.3407 0.038 Uiso calc R 1 . .
H H20B 0.3714 0.1235 0.3343 0.038 Uiso calc R 1 . .
C C21 0.4558(2) -0.0291(3) 0.24596(16) 0.0307(8) Uani d . 1 . .
H H21A 0.4288 -0.0368 0.2030 0.037 Uiso calc R 1 . .
H H21B 0.4364 -0.0928 0.2655 0.037 Uiso calc R 1 . .
C C22 0.5598(2) -0.0264(3) 0.25991(16) 0.0308(8) Uani d . 1 . .
H H22A 0.5871 -0.0381 0.3026 0.037 Uiso calc R 1 . .
H H22B 0.5811 -0.0861 0.2386 0.037 Uiso calc R 1 . .
C C23 0.5968(2) 0.0896(3) 0.18094(15) 0.0280(7) Uani d . 1 . .
H H23A 0.6170 0.0188 0.1684 0.034 Uiso calc R 1 . .
H H23B 0.6426 0.1459 0.1784 0.034 Uiso calc R 1 . .
C C24 0.5046(2) 0.1197(3) 0.14122(15) 0.0259(7) Uani d . 1 . .
C C25 0.4753(3) 0.0936(3) 0.08242(16) 0.0396(9) Uani d . 1 . .
H H25A 0.5141 0.0540 0.0642 0.048 Uiso calc R 1 . .
C C26 0.3884(3) 0.1259(3) 0.05031(17) 0.0440(10) Uani d . 1 . .
H H26A 0.3667 0.1083 0.0097 0.053 Uiso calc R 1 . .
C C27 0.3337(3) 0.1839(3) 0.07762(17) 0.0376(9) Uani d . 1 . .
H H27A 0.2737 0.2061 0.0561 0.045 Uiso calc R 1 . .
C C28 0.3665(2) 0.2093(3) 0.13607(15) 0.0276(7) Uani d . 1 . .
H H28A 0.3290 0.2499 0.1548 0.033 Uiso calc R 1 . .
Cl Cl1 0.90154(8) 0.29185(9) 0.37978(5) 0.0535(3) Uani d D 1 . .
O O1A 0.9867(2) 0.3260(3) 0.37174(16) 0.0674(9) Uani d D 1 . .
O O1B 0.9055(3) 0.1879(3) 0.4052(2) 0.1034(16) Uani d D 1 . .
O O1C 0.8615(3) 0.3712(3) 0.40745(17) 0.0911(13) Uani d D 1 . .
O O1D 0.8382(3) 0.2842(3) 0.32045(15) 0.0832(12) Uani d D 1 . .
Cl Cl2 0.09877(7) 0.27260(9) 0.11002(5) 0.0501(3) Uani d D 1 . .
O O2A 0.1156(4) 0.1625(3) 0.1005(2) 0.131(2) Uani d D 1 A .
O O2B 0.0229(5) 0.3020(6) 0.0591(4) 0.103(3) Uani d PD 0.50 A 1
O O2C 0.0719(8) 0.2812(8) 0.1600(4) 0.158(7) Uani d PD 0.50 A 1
O O2D 0.1720(4) 0.3434(4) 0.1079(3) 0.0446(14) Uani d PD 0.50 A 1
O O2E 0.1787(5) 0.3113(7) 0.1557(5) 0.116(3) Uani d PDU 0.50 A 2
O O2F 0.0236(4) 0.3027(8) 0.1308(3) 0.074(3) Uani d PDU 0.50 A 2
O O2G 0.0951(9) 0.3303(9) 0.0592(4) 0.166(5) Uani d PDU 0.50 A 2
Cl Cl3 0.74394(6) 0.30989(8) 0.10183(4) 0.0397(2) Uani d D 1 . .
O O3A 0.7493(2) 0.3076(3) 0.16349(13) 0.0599(8) Uani d D 1 . .
O O3B 0.6680(2) 0.2426(4) 0.07414(17) 0.0893(13) Uani d D 1 . .
O O3C 0.8242(2) 0.2642(3) 0.09321(17) 0.0866(13) Uani d D 1 . .
O O3D 0.7292(3) 0.4181(3) 0.08285(19) 0.1063(16) Uani d D 1 . .
O O1W 0.71849(17) 0.5493(2) 0.19164(12) 0.0442(7) Uani d . 1 . .
H H1 0.6930 0.6004 0.1685 0.066 Uiso d R 1 . .
H H2 0.7201 0.4951 0.1695 0.066 Uiso d R 1 . .
O O2W 0.26715(18) 0.5511(3) 0.30134(13) 0.0543(8) Uani d . 1 . .
H H3 0.2877 0.5893 0.3322 0.081 Uiso d R 1 . .
H H4 0.2496 0.4915 0.3133 0.081 Uiso d R 1 . .
O O3W 0.2578(2) 0.3181(4) 0.2926(2) 0.1074(17) Uani d . 1 . .
H H5 0.3058 0.3034 0.2819 0.161 Uiso d R 1 . .
H H6 0.2712 0.3007 0.3287 0.161 Uiso d R 1 . .
O O4W 0.1638(3) 0.3465(4) 0.45987(17) 0.0958(14) Uani d . 1 . .
H H7 0.1290 0.3098 0.4320 0.144 Uiso d R 1 . .
H H8 0.1517 0.3235 0.4908 0.144 Uiso d R 1 . .
O O5W 0.3862(5) 0.1516(5) 0.4923(3) 0.169(3) Uani d . 1 . .
H H9 0.3666 0.1767 0.5202 0.253 Uiso d R 1 . .
H H10 0.4435 0.1649 0.5023 0.253 Uiso d R 1 . .
O O6W 0.2918(5) 0.2699(8) 0.4087(3) 0.212(4) Uani d . 1 . .
H H11 0.3319 0.2335 0.4339 0.319 Uiso d R 1 . .
H H12 0.2533 0.2943 0.4258 0.319 Uiso d R 1 . .
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Mn1 O1 . . 84.46(9) ?
O2 Mn1 N2 . . 95.69(10) ?
O1 Mn1 N2 . . 167.26(10) ?
O2 Mn1 N3 . . 165.94(10) ?
O1 Mn1 N3 . . 99.75(10) ?
N2 Mn1 N3 . . 83.16(11) ?
O2 Mn1 N4 . . 92.09(9) ?
O1 Mn1 N4 . . 98.27(9) ?
N2 Mn1 N4 . . 94.46(10) ?
N3 Mn1 N4 . . 74.08(10) ?
O2 Mn1 N1 . . 96.85(9) ?
O1 Mn1 N1 . . 92.67(10) ?
N2 Mn1 N1 . . 74.65(10) ?
N3 Mn1 N1 . . 96.35(10) ?
N4 Mn1 N1 . . 166.50(10) ?
O2 Mn1 Mn2 . . 41.97(6) ?
O1 Mn1 Mn2 . . 42.49(6) ?
N2 Mn1 Mn2 . . 136.33(7) ?
N3 Mn1 Mn2 . . 140.47(7) ?
N4 Mn1 Mn2 . . 96.78(7) ?
N1 Mn1 Mn2 . . 96.64(7) ?
O2 Mn2 O1 . . 88.05(10) ?
O2 Mn2 N8 . . 98.78(10) ?
O1 Mn2 N8 . . 93.15(10) ?
O2 Mn2 N5 . . 92.98(10) ?
O1 Mn2 N5 . . 100.43(10) ?
N8 Mn2 N5 . . 162.33(11) ?
O2 Mn2 N7 . . 93.48(10) ?
O1 Mn2 N7 . . 173.53(10) ?
N8 Mn2 N7 . . 80.42(11) ?
N5 Mn2 N7 . . 85.77(10) ?
O2 Mn2 N6 . . 173.40(10) ?
O1 Mn2 N6 . . 94.92(10) ?
N8 Mn2 N6 . . 86.96(11) ?
N5 Mn2 N6 . . 80.70(11) ?
N7 Mn2 N6 . . 84.22(11) ?
O2 Mn2 Mn1 . . 43.75(6) ?
O1 Mn2 Mn1 . . 44.31(6) ?
N8 Mn2 Mn1 . . 98.10(7) ?
N5 Mn2 Mn1 . . 99.51(7) ?
N7 Mn2 Mn1 . . 136.84(7) ?
N6 Mn2 Mn1 . . 138.93(8) ?
Mn2 O1 Mn1 . . 93.20(9) ?
Mn2 O2 Mn1 . . 94.28(9) ?
C5 N1 C1 . . 118.4(3) ?
C5 N1 Mn1 . . 112.1(2) ?
C1 N1 Mn1 . . 128.9(2) ?
C6 N2 C7 . . 111.3(3) ?
C6 N2 Mn1 . . 109.11(19) ?
C7 N2 Mn1 . . 108.43(19) ?
C6 N2 H2B . . 109.3 ?
C7 N2 H2B . . 109.3 ?
Mn1 N2 H2B . . 109.3 ?
C9 N3 C8 . . 110.8(3) ?
C9 N3 Mn1 . . 109.53(19) ?
C8 N3 Mn1 . . 107.74(19) ?
C9 N3 H3B . . 109.6 ?
C8 N3 H3B . . 109.6 ?
Mn1 N3 H3B . . 109.6 ?
C14 N4 C10 . . 118.9(3) ?
C14 N4 Mn1 . . 127.2(2) ?
C10 N4 Mn1 . . 113.6(2) ?
C15 N5 C19 . . 120.1(3) ?
C15 N5 Mn2 . . 123.6(2) ?
C19 N5 Mn2 . . 115.7(2) ?
C20 N6 C21 . . 115.5(3) ?
C20 N6 Mn2 . . 108.29(19) ?
C21 N6 Mn2 . . 108.98(19) ?
C20 N6 H6C . . 108.0 ?
C21 N6 H6C . . 108.0 ?
Mn2 N6 H6C . . 108.0 ?
C23 N7 C22 . . 116.2(3) ?
C23 N7 Mn2 . . 107.40(18) ?
C22 N7 Mn2 . . 109.24(19) ?
C23 N7 H7C . . 107.9 ?
C22 N7 H7C . . 107.9 ?
Mn2 N7 H7C . . 107.9 ?
C24 N8 C28 . . 119.9(3) ?
C24 N8 Mn2 . . 115.8(2) ?
C28 N8 Mn2 . . 124.2(2) ?
N1 C1 C2 . . 122.6(3) ?
N1 C1 H1A . . 118.7 ?
C2 C1 H1A . . 118.7 ?
C1 C2 C3 . . 118.7(4) ?
C1 C2 H2A . . 120.6 ?
C3 C2 H2A . . 120.6 ?
C4 C3 C2 . . 119.1(4) ?
C4 C3 H3A . . 120.4 ?
C2 C3 H3A . . 120.4 ?
C3 C4 C5 . . 119.3(4) ?
C3 C4 H4A . . 120.3 ?
C5 C4 H4A . . 120.3 ?
N1 C5 C4 . . 121.9(3) ?
N1 C5 C6 . . 115.2(3) ?
C4 C5 C6 . . 122.9(3) ?
N2 C6 C5 . . 109.4(2) ?
N2 C6 H6A . . 109.8 ?
C5 C6 H6A . . 109.8 ?
N2 C6 H6B . . 109.8 ?
C5 C6 H6B . . 109.8 ?
H6A C6 H6B . . 108.2 ?
N2 C7 C8 . . 108.9(3) ?
N2 C7 H7A . . 109.9 ?
C8 C7 H7A . . 109.9 ?
N2 C7 H7B . . 109.9 ?
C8 C7 H7B . . 109.9 ?
H7A C7 H7B . . 108.3 ?
N3 C8 C7 . . 109.7(3) ?
N3 C8 H8A . . 109.7 ?
C7 C8 H8A . . 109.7 ?
N3 C8 H8B . . 109.7 ?
C7 C8 H8B . . 109.7 ?
H8A C8 H8B . . 108.2 ?
N3 C9 C10 . . 109.5(2) ?
N3 C9 H9A . . 109.8 ?
C10 C9 H9A . . 109.8 ?
N3 C9 H9B . . 109.8 ?
C10 C9 H9B . . 109.8 ?
H9A C9 H9B . . 108.2 ?
N4 C10 C11 . . 121.7(3) ?
N4 C10 C9 . . 114.4(3) ?
C11 C10 C9 . . 123.9(3) ?
C12 C11 C10 . . 119.3(3) ?
C12 C11 H11A . . 120.4 ?
C10 C11 H11A . . 120.4 ?
C11 C12 C13 . . 119.5(3) ?
C11 C12 H12A . . 120.3 ?
C13 C12 H12A . . 120.3 ?
C14 C13 C12 . . 118.1(3) ?
C14 C13 H13A . . 120.9 ?
C12 C13 H13A . . 120.9 ?
N4 C14 C13 . . 122.6(3) ?
N4 C14 H14A . . 118.7 ?
C13 C14 H14A . . 118.7 ?
N5 C15 C16 . . 121.4(3) ?
N5 C15 H15A . . 119.3 ?
C16 C15 H15A . . 119.3 ?
C15 C16 C17 . . 118.6(4) ?
C15 C16 H16A . . 120.7 ?
C17 C16 H16A . . 120.7 ?
C18 C17 C16 . . 120.0(4) ?
C18 C17 H17A . . 120.0 ?
C16 C17 H17A . . 120.0 ?
C19 C18 C17 . . 118.8(4) ?
C19 C18 H18A . . 120.6 ?
C17 C18 H18A . . 120.6 ?
N5 C19 C18 . . 121.1(3) ?
N5 C19 C20 . . 115.1(3) ?
C18 C19 C20 . . 123.8(3) ?
N6 C20 C19 . . 109.4(3) ?
N6 C20 H20A . . 109.8 ?
C19 C20 H20A . . 109.8 ?
N6 C20 H20B . . 109.8 ?
C19 C20 H20B . . 109.8 ?
H20A C20 H20B . . 108.2 ?
N6 C21 C22 . . 110.0(3) ?
N6 C21 H21A . . 109.7 ?
C22 C21 H21A . . 109.7 ?
N6 C21 H21B . . 109.7 ?
C22 C21 H21B . . 109.7 ?
H21A C21 H21B . . 108.2 ?
N7 C22 C21 . . 110.3(3) ?
N7 C22 H22A . . 109.6 ?
C21 C22 H22A . . 109.6 ?
N7 C22 H22B . . 109.6 ?
C21 C22 H22B . . 109.6 ?
H22A C22 H22B . . 108.1 ?
N7 C23 C24 . . 109.7(3) ?
N7 C23 H23A . . 109.7 ?
C24 C23 H23A . . 109.7 ?
N7 C23 H23B . . 109.7 ?
C24 C23 H23B . . 109.7 ?
H23A C23 H23B . . 108.2 ?
N8 C24 C25 . . 121.3(3) ?
N8 C24 C23 . . 114.5(3) ?
C25 C24 C23 . . 124.2(3) ?
C24 C25 C26 . . 118.8(4) ?
C24 C25 H25A . . 120.6 ?
C26 C25 H25A . . 120.6 ?
C27 C26 C25 . . 119.5(4) ?
C27 C26 H26A . . 120.3 ?
C25 C26 H26A . . 120.3 ?
C28 C27 C26 . . 119.4(4) ?
C28 C27 H27A . . 120.3 ?
C26 C27 H27A . . 120.3 ?
N8 C28 C27 . . 121.1(3) ?
N8 C28 H28A . . 119.5 ?
C27 C28 H28A . . 119.5 ?
O1C Cl1 O1B . . 113.7(3) ?
O1C Cl1 O1A . . 112.6(2) ?
O1B Cl1 O1A . . 113.1(3) ?
O1C Cl1 O1D . . 103.8(3) ?
O1B Cl1 O1D . . 107.0(3) ?
O1A Cl1 O1D . . 105.6(2) ?
O2C Cl2 O2A . . 109.1(5) ?
O2C Cl2 O2D . . 114.0(4) ?
O2A Cl2 O2D . . 113.8(3) ?
O2C Cl2 O2B . . 110.1(6) ?
O2A Cl2 O2B . . 103.9(4) ?
O2D Cl2 O2B . . 105.4(4) ?
O2G Cl2 O2A . . 108.4(5) ?
O2G Cl2 O2F . . 109.1(5) ?
O2A Cl2 O2F . . 120.6(4) ?
O2G Cl2 O2E . . 107.8(6) ?
O2A Cl2 O2E . . 106.3(4) ?
O2F Cl2 O2E . . 103.9(4) ?
O3D Cl3 O3C . . 113.6(3) ?
O3D Cl3 O3B . . 111.3(3) ?
O3C Cl3 O3B . . 109.0(3) ?
O3D Cl3 O3A . . 107.7(2) ?
O3C Cl3 O3A . . 109.3(2) ?
O3B Cl3 O3A . . 105.7(2) ?
H1 O1W H2 . . 105.2 ?
H3 O2W H4 . . 105.1 ?
H5 O3W H6 . . 105.1 ?
H7 O4W H8 . . 105.0 ?
H9 O5W H10 . . 105.1 ?
H11 O6W H12 . . 107.3 ?
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 . 1.843(2) ?
Mn1 O1 . 1.859(2) ?
Mn1 N2 . 2.085(3) ?
Mn1 N3 . 2.111(3) ?
Mn1 N4 . 2.253(3) ?
Mn1 N1 . 2.265(3) ?
Mn1 Mn2 . 2.6576(6) ?
Mn2 O2 . 1.782(2) ?
Mn2 O1 . 1.798(2) ?
Mn2 N8 . 2.018(3) ?
Mn2 N5 . 2.021(3) ?
Mn2 N7 . 2.068(3) ?
Mn2 N6 . 2.072(3) ?
N1 C5 . 1.340(4) ?
N1 C1 . 1.351(4) ?
N2 C6 . 1.488(4) ?
N2 C7 . 1.490(4) ?
N2 H2B . 0.930 ?
N3 C9 . 1.479(4) ?
N3 C8 . 1.486(4) ?
N3 H3B . 0.930 ?
N4 C14 . 1.340(4) ?
N4 C10 . 1.344(4) ?
N5 C15 . 1.345(4) ?
N5 C19 . 1.349(4) ?
N6 C20 . 1.485(4) ?
N6 C21 . 1.489(4) ?
N6 H6C . 0.930 ?
N7 C23 . 1.481(4) ?
N7 C22 . 1.496(4) ?
N7 H7C . 0.930 ?
N8 C24 . 1.346(4) ?
N8 C28 . 1.347(4) ?
C1 C2 . 1.366(5) ?
C1 H1A . 0.950 ?
C2 C3 . 1.391(6) ?
C2 H2A . 0.950 ?
C3 C4 . 1.370(6) ?
C3 H3A . 0.950 ?
C4 C5 . 1.383(5) ?
C4 H4A . 0.950 ?
C5 C6 . 1.505(5) ?
C6 H6A . 0.990 ?
C6 H6B . 0.990 ?
C7 C8 . 1.504(5) ?
C7 H7A . 0.990 ?
C7 H7B . 0.990 ?
C8 H8A . 0.990 ?
C8 H8B . 0.990 ?
C9 C10 . 1.507(5) ?
C9 H9A . 0.990 ?
C9 H9B . 0.990 ?
C10 C11 . 1.379(5) ?
C11 C12 . 1.375(5) ?
C11 H11A . 0.950 ?
C12 C13 . 1.388(5) ?
C12 H12A . 0.950 ?
C13 C14 . 1.380(5) ?
C13 H13A . 0.950 ?
C14 H14A . 0.950 ?
C15 C16 . 1.374(5) ?
C15 H15A . 0.950 ?
C16 C17 . 1.388(6) ?
C16 H16A . 0.950 ?
C17 C18 . 1.381(6) ?
C17 H17A . 0.950 ?
C18 C19 . 1.377(5) ?
C18 H18A . 0.950 ?
C19 C20 . 1.500(5) ?
C20 H20A . 0.990 ?
C20 H20B . 0.990 ?
C21 C22 . 1.517(5) ?
C21 H21A . 0.990 ?
C21 H21B . 0.990 ?
C22 H22A . 0.990 ?
C22 H22B . 0.990 ?
C23 C24 . 1.499(5) ?
C23 H23A . 0.990 ?
C23 H23B . 0.990 ?
C24 C25 . 1.376(5) ?
C25 C26 . 1.383(6) ?
C25 H25A . 0.950 ?
C26 C27 . 1.379(6) ?
C26 H26A . 0.950 ?
C27 C28 . 1.370(5) ?
C27 H27A . 0.950 ?
C28 H28A . 0.950 ?
Cl1 O1C . 1.398(3) ?
Cl1 O1B . 1.401(3) ?
Cl1 O1A . 1.416(3) ?
Cl1 O1D . 1.469(3) ?
Cl2 O2C . 1.355(5) ?
Cl2 O2G . 1.383(6) ?
Cl2 O2A . 1.401(4) ?
Cl2 O2F . 1.406(6) ?
Cl2 O2D . 1.417(4) ?
Cl2 O2B . 1.461(6) ?
Cl2 O2E . 1.462(6) ?
Cl3 O3D . 1.396(3) ?
Cl3 O3C . 1.401(3) ?
Cl3 O3B . 1.418(3) ?
Cl3 O3A . 1.438(3) ?
O1W H1 . 0.85 ?
O1W H2 . 0.85 ?
O2W H3 . 0.85 ?
O2W H4 . 0.85 ?
O3W H5 . 0.85 ?
O3W H6 . 0.85 ?
O4W H7 . 0.85 ?
O4W H8 . 0.85 ?
O5W H9 . 0.85 ?
O5W H10 . 0.85 ?
O6W H11 . 0.85 ?
O6W H12 . 0.85 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2B O1W . 0.93 2.05 2.952(4) 162.2
N3 H3B O2W . 0.93 2.09 2.964(4) 155.1
N6 H6C O2W 2_545 0.93 2.00 2.882(4) 158.0
N7 H7C O1W 2_645 0.93 2.05 2.901(4) 151.3
O1W H2 O3A . 0.85 2.35 3.094(4) 146.8
O1W H2 O3D . 0.85 2.29 3.075(6) 153.0
O1W H1 O1B 2_655 0.85 2.23 3.047(6) 160.5
O1W H1 O1D 2_655 0.85 2.33 2.990(5) 135.1
O2W H4 O3W . 0.85 2.19 2.858(6) 135.7
O2W H3 O2A 2 0.85 2.05 2.852(6) 157.2
O3W H6 O6W . 0.85 1.87 2.716(9) 175.1
O3W H5 O1 . 0.85 1.97 2.806(4) 166.8
O4W H7 O1A 1_455 0.85 2.24 2.918(5) 136.8
O4W H8 O3B 4_566 0.85 2.08 2.899(5) 161.2
O5W H9 O3C 4_566 0.85 2.13 2.977(7) 176.8
O5W H10 O2G 4_666 0.85 2.32 3.129(15) 159.7
O6W H12 O4W . 0.85 1.87 2.717(8) 177.0
O6W H11 O5W . 0.85 1.72 2.548(12) 163.6
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Mn1 Mn2 O2 . . . . -179.56(13) ?
N2 Mn1 Mn2 O2 . . . . -18.18(15) ?
N3 Mn1 Mn2 O2 . . . . 158.71(16) ?
N4 Mn1 Mn2 O2 . . . . 85.58(12) ?
N1 Mn1 Mn2 O2 . . . . -92.87(12) ?
O2 Mn1 Mn2 O1 . . . . 179.56(13) ?
N2 Mn1 Mn2 O1 . . . . 161.38(15) ?
N3 Mn1 Mn2 O1 . . . . -21.73(16) ?
N4 Mn1 Mn2 O1 . . . . -94.86(12) ?
N1 Mn1 Mn2 O1 . . . . 86.69(12) ?
O2 Mn1 Mn2 N8 . . . . -94.25(12) ?
O1 Mn1 Mn2 N8 . . . . 86.19(12) ?
N2 Mn1 Mn2 N8 . . . . -112.43(13) ?
N3 Mn1 Mn2 N8 . . . . 64.46(14) ?
N4 Mn1 Mn2 N8 . . . . -8.67(10) ?
N1 Mn1 Mn2 N8 . . . . 172.88(10) ?
O2 Mn1 Mn2 N5 . . . . 84.33(13) ?
O1 Mn1 Mn2 N5 . . . . -95.24(13) ?
N2 Mn1 Mn2 N5 . . . . 66.14(14) ?
N3 Mn1 Mn2 N5 . . . . -116.96(14) ?
N4 Mn1 Mn2 N5 . . . . 169.90(10) ?
N1 Mn1 Mn2 N5 . . . . -8.54(10) ?
O2 Mn1 Mn2 N7 . . . . -9.65(14) ?
O1 Mn1 Mn2 N7 . . . . 170.79(14) ?
N2 Mn1 Mn2 N7 . . . . -27.83(16) ?
N3 Mn1 Mn2 N7 . . . . 149.06(16) ?
N4 Mn1 Mn2 N7 . . . . 75.93(13) ?
N1 Mn1 Mn2 N7 . . . . -102.52(13) ?
O2 Mn1 Mn2 N6 . . . . 171.05(16) ?
O1 Mn1 Mn2 N6 . . . . -8.51(15) ?
N2 Mn1 Mn2 N6 . . . . 152.87(17) ?
N3 Mn1 Mn2 N6 . . . . -30.24(18) ?
N4 Mn1 Mn2 N6 . . . . -103.37(14) ?
N1 Mn1 Mn2 N6 . . . . 78.18(14) ?
O2 Mn2 O1 Mn1 . . . . 0.30(9) ?
N8 Mn2 O1 Mn1 . . . . -98.38(10) ?
N5 Mn2 O1 Mn1 . . . . 92.97(11) ?
N6 Mn2 O1 Mn1 . . . . 174.40(10) ?
O2 Mn1 O1 Mn2 . . . . -0.29(9) ?
N2 Mn1 O1 Mn2 . . . . -91.6(4) ?
N3 Mn1 O1 Mn2 . . . . 166.17(10) ?
N4 Mn1 O1 Mn2 . . . . 91.02(10) ?
N1 Mn1 O1 Mn2 . . . . -96.92(10) ?
O1 Mn2 O2 Mn1 . . . . -0.31(9) ?
N8 Mn2 O2 Mn1 . . . . 92.58(10) ?
N5 Mn2 O2 Mn1 . . . . -100.66(10) ?
N7 Mn2 O2 Mn1 . . . . 173.40(10) ?
O1 Mn1 O2 Mn2 . . . . 0.30(9) ?
N2 Mn1 O2 Mn2 . . . . 167.50(10) ?
N3 Mn1 O2 Mn2 . . . . -108.0(4) ?
N4 Mn1 O2 Mn2 . . . . -97.81(10) ?
N1 Mn1 O2 Mn2 . . . . 92.33(10) ?
O2 Mn1 N1 C5 . . . . 69.2(2) ?
O1 Mn1 N1 C5 . . . . 154.0(2) ?
N2 Mn1 N1 C5 . . . . -24.8(2) ?
N3 Mn1 N1 C5 . . . . -105.9(2) ?
N4 Mn1 N1 C5 . . . . -61.9(5) ?
Mn2 Mn1 N1 C5 . . . . 111.5(2) ?
O2 Mn1 N1 C1 . . . . -101.6(3) ?
O1 Mn1 N1 C1 . . . . -16.9(3) ?
N2 Mn1 N1 C1 . . . . 164.4(3) ?
N3 Mn1 N1 C1 . . . . 83.3(3) ?
N4 Mn1 N1 C1 . . . . 127.3(4) ?
Mn2 Mn1 N1 C1 . . . . -59.3(3) ?
O2 Mn1 N2 C6 . . . . -57.9(2) ?
O1 Mn1 N2 C6 . . . . 32.1(5) ?
N3 Mn1 N2 C6 . . . . 136.2(2) ?
N4 Mn1 N2 C6 . . . . -150.5(2) ?
N1 Mn1 N2 C6 . . . . 37.64(19) ?
Mn2 Mn1 N2 C6 . . . . -45.8(2) ?
O2 Mn1 N2 C7 . . . . -179.2(2) ?
O1 Mn1 N2 C7 . . . . -89.2(5) ?
N3 Mn1 N2 C7 . . . . 14.8(2) ?
N4 Mn1 N2 C7 . . . . 88.2(2) ?
N1 Mn1 N2 C7 . . . . -83.7(2) ?
Mn2 Mn1 N2 C7 . . . . -167.14(16) ?
O2 Mn1 N3 C9 . . . . 47.4(5) ?
O1 Mn1 N3 C9 . . . . -59.1(2) ?
N2 Mn1 N3 C9 . . . . 133.4(2) ?
N4 Mn1 N3 C9 . . . . 36.8(2) ?
N1 Mn1 N3 C9 . . . . -152.9(2) ?
Mn2 Mn1 N3 C9 . . . . -44.4(3) ?
O2 Mn1 N3 C8 . . . . -73.2(5) ?
O1 Mn1 N3 C8 . . . . -179.7(2) ?
N2 Mn1 N3 C8 . . . . 12.8(2) ?
N4 Mn1 N3 C8 . . . . -83.8(2) ?
N1 Mn1 N3 C8 . . . . 86.5(2) ?
Mn2 Mn1 N3 C8 . . . . -165.02(16) ?
O2 Mn1 N4 C14 . . . . -14.5(3) ?
O1 Mn1 N4 C14 . . . . -99.2(3) ?
N2 Mn1 N4 C14 . . . . 81.4(3) ?
N3 Mn1 N4 C14 . . . . 162.9(3) ?
N1 Mn1 N4 C14 . . . . 117.0(4) ?
Mn2 Mn1 N4 C14 . . . . -56.4(3) ?
O2 Mn1 N4 C10 . . . . 159.0(2) ?
O1 Mn1 N4 C10 . . . . 74.3(2) ?
N2 Mn1 N4 C10 . . . . -105.1(2) ?
N3 Mn1 N4 C10 . . . . -23.5(2) ?
N1 Mn1 N4 C10 . . . . -69.4(4) ?
Mn2 Mn1 N4 C10 . . . . 117.2(2) ?
O2 Mn2 N5 C15 . . . . -17.7(3) ?
O1 Mn2 N5 C15 . . . . -106.3(2) ?
N8 Mn2 N5 C15 . . . . 114.1(4) ?
N7 Mn2 N5 C15 . . . . 75.6(3) ?
N6 Mn2 N5 C15 . . . . 160.4(3) ?
Mn1 Mn2 N5 C15 . . . . -61.2(2) ?
O2 Mn2 N5 C19 . . . . 170.8(2) ?
O1 Mn2 N5 C19 . . . . 82.3(2) ?
N8 Mn2 N5 C19 . . . . -57.4(4) ?
N7 Mn2 N5 C19 . . . . -95.9(2) ?
N6 Mn2 N5 C19 . . . . -11.1(2) ?
Mn1 Mn2 N5 C19 . . . . 127.3(2) ?
O1 Mn2 N6 C20 . . . . -74.2(2) ?
N8 Mn2 N6 C20 . . . . -167.1(2) ?
N5 Mn2 N6 C20 . . . . 25.6(2) ?
N7 Mn2 N6 C20 . . . . 112.3(2) ?
Mn1 Mn2 N6 C20 . . . . -68.2(2) ?
O1 Mn2 N6 C21 . . . . 159.5(2) ?
N8 Mn2 N6 C21 . . . . 66.6(2) ?
N5 Mn2 N6 C21 . . . . -100.7(2) ?
N7 Mn2 N6 C21 . . . . -14.1(2) ?
Mn1 Mn2 N6 C21 . . . . 165.45(16) ?
O2 Mn2 N7 C23 . . . . -70.2(2) ?
N8 Mn2 N7 C23 . . . . 28.2(2) ?
N5 Mn2 N7 C23 . . . . -162.9(2) ?
N6 Mn2 N7 C23 . . . . 116.0(2) ?
Mn1 Mn2 N7 C23 . . . . -63.5(2) ?
O2 Mn2 N7 C22 . . . . 163.0(2) ?
N8 Mn2 N7 C22 . . . . -98.7(2) ?
N5 Mn2 N7 C22 . . . . 70.2(2) ?
N6 Mn2 N7 C22 . . . . -10.8(2) ?
Mn1 Mn2 N7 C22 . . . . 169.62(16) ?
O2 Mn2 N8 C24 . . . . 77.9(2) ?
O1 Mn2 N8 C24 . . . . 166.4(2) ?
N5 Mn2 N8 C24 . . . . -53.3(4) ?
N7 Mn2 N8 C24 . . . . -14.2(2) ?
N6 Mn2 N8 C24 . . . . -98.9(2) ?
Mn1 Mn2 N8 C24 . . . . 122.1(2) ?
O2 Mn2 N8 C28 . . . . -106.2(2) ?
O1 Mn2 N8 C28 . . . . -17.7(3) ?
N5 Mn2 N8 C28 . . . . 122.7(3) ?
N7 Mn2 N8 C28 . . . . 161.7(3) ?
N6 Mn2 N8 C28 . . . . 77.1(3) ?
Mn1 Mn2 N8 C28 . . . . -62.0(2) ?
C5 N1 C1 C2 . . . . 0.2(5) ?
Mn1 N1 C1 C2 . . . . 170.5(3) ?
N1 C1 C2 C3 . . . . 0.2(5) ?
C1 C2 C3 C4 . . . . 0.0(6) ?
C2 C3 C4 C5 . . . . -0.5(6) ?
C1 N1 C5 C4 . . . . -0.7(5) ?
Mn1 N1 C5 C4 . . . . -172.6(3) ?
C1 N1 C5 C6 . . . . 177.7(3) ?
Mn1 N1 C5 C6 . . . . 5.8(3) ?
C3 C4 C5 N1 . . . . 0.9(5) ?
C3 C4 C5 C6 . . . . -177.4(3) ?
C7 N2 C6 C5 . . . . 72.7(3) ?
Mn1 N2 C6 C5 . . . . -46.9(3) ?
N1 C5 C6 N2 . . . . 25.7(4) ?
C4 C5 C6 N2 . . . . -155.9(3) ?
C6 N2 C7 C8 . . . . -160.0(3) ?
Mn1 N2 C7 C8 . . . . -40.0(3) ?
C9 N3 C8 C7 . . . . -158.2(3) ?
Mn1 N3 C8 C7 . . . . -38.4(3) ?
N2 C7 C8 N3 . . . . 53.0(4) ?
C8 N3 C9 C10 . . . . 72.3(3) ?
Mn1 N3 C9 C10 . . . . -46.5(3) ?
C14 N4 C10 C11 . . . . -1.4(5) ?
Mn1 N4 C10 C11 . . . . -175.6(3) ?
C14 N4 C10 C9 . . . . 178.8(3) ?
Mn1 N4 C10 C9 . . . . 4.7(3) ?
N3 C9 C10 N4 . . . . 26.5(4) ?
N3 C9 C10 C11 . . . . -153.3(3) ?
N4 C10 C11 C12 . . . . 1.9(5) ?
C9 C10 C11 C12 . . . . -178.3(3) ?
C10 C11 C12 C13 . . . . -1.4(5) ?
C11 C12 C13 C14 . . . . 0.5(5) ?
C10 N4 C14 C13 . . . . 0.5(5) ?
Mn1 N4 C14 C13 . . . . 173.7(2) ?
C12 C13 C14 N4 . . . . 0.0(5) ?
C19 N5 C15 C16 . . . . -1.6(5) ?
Mn2 N5 C15 C16 . . . . -172.7(3) ?
N5 C15 C16 C17 . . . . 0.6(5) ?
C15 C16 C17 C18 . . . . 0.3(6) ?
C16 C17 C18 C19 . . . . 0.0(6) ?
C15 N5 C19 C18 . . . . 1.8(5) ?
Mn2 N5 C19 C18 . . . . 173.6(3) ?
C15 N5 C19 C20 . . . . -178.4(3) ?
Mn2 N5 C19 C20 . . . . -6.6(4) ?
C17 C18 C19 N5 . . . . -1.0(6) ?
C17 C18 C19 C20 . . . . 179.2(4) ?
C21 N6 C20 C19 . . . . 87.2(3) ?
Mn2 N6 C20 C19 . . . . -35.3(3) ?
N5 C19 C20 N6 . . . . 28.4(4) ?
C18 C19 C20 N6 . . . . -151.8(3) ?
C20 N6 C21 C22 . . . . -85.8(3) ?
Mn2 N6 C21 C22 . . . . 36.2(3) ?
C23 N7 C22 C21 . . . . -88.0(3) ?
Mn2 N7 C22 C21 . . . . 33.7(3) ?
N6 C21 C22 N7 . . . . -46.8(4) ?
C22 N7 C23 C24 . . . . 85.3(3) ?
Mn2 N7 C23 C24 . . . . -37.4(3) ?
C28 N8 C24 C25 . . . . 1.4(5) ?
Mn2 N8 C24 C25 . . . . 177.5(3) ?
C28 N8 C24 C23 . . . . -179.9(3) ?
Mn2 N8 C24 C23 . . . . -3.7(3) ?
N7 C23 C24 N8 . . . . 28.0(4) ?
N7 C23 C24 C25 . . . . -153.3(3) ?
N8 C24 C25 C26 . . . . -1.4(5) ?
C23 C24 C25 C26 . . . . 179.9(3) ?
C24 C25 C26 C27 . . . . 0.5(6) ?
C25 C26 C27 C28 . . . . 0.5(6) ?
C24 N8 C28 C27 . . . . -0.4(5) ?
Mn2 N8 C28 C27 . . . . -176.1(2) ?
C26 C27 C28 N8 . . . . -0.6(5) ?
