#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/74/2017402.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_2017402
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           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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.852(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4488(7)
_cell_length_b                   12.2792(5)
_cell_length_c                   23.7512(10)
_cell_measurement_reflns_used    5239
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.53
_cell_volume                     4312.1(3)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34341
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         3.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.591
_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         0.921
_refine_diff_density_min         -0.698
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4424
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0672
_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)+(0.1669P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2347
_reflns_number_gt                3026
_reflns_number_total             4424
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sf3119.cif
_cod_data_source_block           I_295K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017402
_cod_database_fobs_code          2017402
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_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 0.5000 0.41233(6) 0.2500 0.0374(3) Uani d S 1 . .
Mn Mn2 0.5000 0.19590(6) 0.2500 0.0380(3) Uani d S 1 . .
O O1 0.42079(18) 0.3023(2) 0.25150(13) 0.0445(7) Uani d . 1 . .
N N3 0.4057(2) 0.5398(3) 0.23301(15) 0.0480(8) Uani d . 1 . .
H H3A 0.3805 0.5454 0.2631 0.058 Uiso calc R 1 . .
N N4 0.4607(2) 0.4345(3) 0.15462(16) 0.0483(8) Uani d . 1 . .
N N7 0.5820(3) 0.0693(3) 0.23683(17) 0.0547(9) Uani d . 1 . .
H H7B 0.6387 0.0820 0.2609 0.066 Uiso calc R 1 . .
N N8 0.4464(2) 0.1675(3) 0.16031(16) 0.0493(8) Uani d . 1 . .
C C8 0.4541(3) 0.6435(4) 0.2277(2) 0.0628(12) Uani d . 1 . .
H H8A 0.4193 0.7053 0.2345 0.075 Uiso calc R 1 . .
H H8B 0.4604 0.6496 0.1884 0.075 Uiso calc R 1 . .
C C9 0.3354(3) 0.5164(4) 0.1780(2) 0.0597(11) Uani d . 1 . .
H H9A 0.2991 0.5809 0.1646 0.072 Uiso calc R 1 . .
H H9B 0.2960 0.4590 0.1843 0.072 Uiso calc R 1 . .
C C10 0.3807(3) 0.4811(3) 0.13250(18) 0.0508(10) Uani d . 1 . .
C C11 0.3424(4) 0.4955(5) 0.0721(2) 0.0746(15) Uani d . 1 . .
H H11A 0.2866 0.5295 0.0572 0.090 Uiso calc R 1 . .
C C12 0.3906(5) 0.4570(5) 0.0350(2) 0.0816(17) Uani d . 1 . .
H H12A 0.3666 0.4636 -0.0055 0.098 Uiso calc R 1 . .
C C13 0.4710(4) 0.4110(4) 0.0575(2) 0.0753(15) Uani d . 1 . .
H H13A 0.5033 0.3861 0.0326 0.090 Uiso calc R 1 . .
C C14 0.5066(3) 0.3999(4) 0.1169(2) 0.0629(12) Uani d . 1 . .
H H14A 0.5633 0.3681 0.1319 0.076 Uiso calc R 1 . .
C C22 0.5508(4) -0.0323(4) 0.2561(3) 0.0797(16) Uani d . 1 . .
H H22A 0.5792 -0.0419 0.2979 0.096 Uiso calc R 1 . .
H H22B 0.5685 -0.0929 0.2357 0.096 Uiso calc R 1 . .
C C23 0.5869(3) 0.0754(4) 0.1763(2) 0.0659(13) Uani d . 1 . .
H H23A 0.6043 0.0049 0.1646 0.079 Uiso calc R 1 . .
H H23B 0.6327 0.1279 0.1741 0.079 Uiso calc R 1 . .
C C24 0.4986(4) 0.1079(4) 0.1359(2) 0.0617(12) Uani d . 1 . .
C C25 0.4695(5) 0.0790(6) 0.0775(3) 0.094(2) Uani d . 1 . .
H H25A 0.5057 0.0375 0.0606 0.112 Uiso calc R 1 . .
C C26 0.3854(6) 0.1133(7) 0.0449(3) 0.109(2) Uani d . 1 . .
H H26A 0.3653 0.0975 0.0049 0.130 Uiso calc R 1 . .
C C27 0.3298(5) 0.1715(6) 0.0708(3) 0.091(2) Uani d . 1 . .
H H27A 0.2712 0.1904 0.0494 0.110 Uiso calc R 1 . .
C C28 0.3630(4) 0.1998(4) 0.1279(2) 0.0656(14) Uani d . 1 . .
H H28A 0.3280 0.2422 0.1454 0.079 Uiso calc R 1 . .
O O1W 0.7267(3) 0.5398(5) 0.1949(2) 0.1158(16) Uani d . 1 . .
H H1 0.7013 0.5908 0.1718 0.174 Uiso d R 1 . .
H H2 0.7282 0.4857 0.1728 0.174 Uiso d R 1 . .
Cl Cl2 0.09937(13) 0.27040(16) 0.11200(9) 0.1021(6) Uani d D 1 A 1
O O2A 0.1324(9) 0.1704(8) 0.0969(6) 0.1634(18) Uiso d PD 0.50 A 1
O O2B 0.0310(7) 0.3051(9) 0.0599(5) 0.1634(18) Uiso d PD 0.50 A 1
O O2C 0.0664(9) 0.2663(10) 0.1576(5) 0.1634(18) Uiso d PD 0.50 A 1
O O2D 0.1705(7) 0.3451(10) 0.1186(5) 0.1634(18) Uiso d PD 0.50 A 1
O O2E 0.1603(8) 0.2705(10) 0.1749(4) 0.1634(18) Uiso d PD 0.50 A 2
O O2F 0.0918(9) 0.1650(7) 0.0973(6) 0.1634(18) Uiso d PD 0.50 A 2
O O2G 0.0203(7) 0.3117(9) 0.1223(6) 0.1634(18) Uiso d PD 0.50 A 2
O O2H 0.1438(8) 0.3434(10) 0.0889(5) 0.1634(18) Uiso d PD 0.50 A 2
Cl Cl3 0.7457(2) 0.3103(3) 0.10074(18) 0.0931(10) Uani d PD 0.50 B 1
O O3A 0.7548(11) 0.3046(9) 0.1633(4) 0.176(6) Uani d PD 0.50 B 1
O O3B 0.6804(8) 0.2308(10) 0.0774(7) 0.192(8) Uani d PD 0.50 B 1
O O3C 0.8279(7) 0.2797(11) 0.0949(8) 0.209(9) Uani d PD 0.50 B 1
O O3D 0.7182(9) 0.4109(8) 0.0839(6) 0.203(8) Uani d PD 0.50 B 1
O O3W 0.2552(10) 0.2812(15) 0.2718(9) 0.202(8) Uani d P 0.50 C 2
H H5 0.3046 0.2844 0.2629 0.303 Uiso d PR 0.50 C 2
H H6 0.2521 0.2870 0.3068 0.303 Uiso d PR 0.50 C 2
O O4W 0.1731(14) 0.3384(18) 0.4569(8) 0.197(7) Uani d P 0.50 . 2
H H7 0.1298 0.3102 0.4303 0.296 Uiso d PR 0.50 . 2
H H8 0.1559 0.3263 0.4873 0.296 Uiso d PR 0.50 . 2
O O5W 0.3653(19) 0.164(2) 0.4794(17) 0.314(18) Uani d P 0.50 . 2
H H9 0.3358 0.1873 0.5022 0.471 Uiso d PR 0.50 . 2
H H10 0.4146 0.2000 0.4898 0.471 Uiso d PR 0.50 . 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'
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
O1 Mn1 O1 . 2_655 84.86(16) n
O1 Mn1 N3 . 2_655 168.16(13) n
O1 Mn1 N3 2_655 2_655 97.11(13) n
O1 Mn1 N3 . . 97.11(13) n
O1 Mn1 N3 2_655 . 168.17(13) n
N3 Mn1 N3 2_655 . 83.37(19) n
O1 Mn1 N4 . . 97.20(13) n
O1 Mn1 N4 2_655 . 93.34(13) n
N3 Mn1 N4 2_655 . 94.34(13) n
N3 Mn1 N4 . . 74.85(13) n
O1 Mn1 N4 . 2_655 93.34(13) n
O1 Mn1 N4 2_655 2_655 97.20(13) n
N3 Mn1 N4 2_655 2_655 74.85(13) n
N3 Mn1 N4 . 2_655 94.34(13) n
N4 Mn1 N4 . 2_655 165.71(18) n
O1 Mn1 Mn2 . . 42.43(8) n
O1 Mn1 Mn2 2_655 . 42.43(8) n
N3 Mn1 Mn2 2_655 . 138.32(9) n
N3 Mn1 Mn2 . . 138.32(9) n
N4 Mn1 Mn2 . . 97.14(9) n
N4 Mn1 Mn2 2_655 . 97.14(9) n
O1 Mn2 O1 2_655 . 86.73(17) n
O1 Mn2 N8 2_655 2_655 94.07(14) n
O1 Mn2 N8 . 2_655 99.96(14) n
O1 Mn2 N8 2_655 . 99.96(14) n
O1 Mn2 N8 . . 94.07(14) n
N8 Mn2 N8 2_655 . 160.7(2) n
O1 Mn2 N7 2_655 . 95.28(14) n
O1 Mn2 N7 . . 172.51(13) n
N8 Mn2 N7 2_655 . 87.12(15) n
N8 Mn2 N7 . . 78.48(15) n
O1 Mn2 N7 2_655 2_655 172.51(13) n
O1 Mn2 N7 . 2_655 95.28(15) n
N8 Mn2 N7 2_655 2_655 78.48(15) n
N8 Mn2 N7 . 2_655 87.12(15) n
N7 Mn2 N7 . 2_655 83.6(2) n
O1 Mn2 Mn1 2_655 . 43.37(8) n
O1 Mn2 Mn1 . . 43.37(8) n
N8 Mn2 Mn1 2_655 . 99.65(10) n
N8 Mn2 Mn1 . . 99.65(10) n
N7 Mn2 Mn1 . . 138.18(11) n
N7 Mn2 Mn1 2_655 . 138.18(11) n
Mn2 O1 Mn1 . . 94.20(13) n
C9 N3 C8 . . 110.5(3) n
C9 N3 Mn1 . . 108.6(2) n
C8 N3 Mn1 . . 108.4(2) n
C9 N3 H3A . . 109.8 n
C8 N3 H3A . . 109.8 n
Mn1 N3 H3A . . 109.8 n
C10 N4 C14 . . 118.5(4) n
C10 N4 Mn1 . . 114.4(3) n
C14 N4 Mn1 . . 127.0(3) n
C22 N7 C23 . . 117.9(4) n
C22 N7 Mn2 . . 108.7(3) n
C23 N7 Mn2 . . 108.4(3) n
C22 N7 H7B . . 107.1 n
C23 N7 H7B . . 107.1 n
Mn2 N7 H7B . . 107.1 n
C24 N8 C28 . . 120.4(4) n
C24 N8 Mn2 . . 115.1(3) n
C28 N8 Mn2 . . 124.3(4) n
N3 C8 C8 . 2_655 109.4(3) n
N3 C8 H8A . . 109.8 n
C8 C8 H8A 2_655 . 109.8 n
N3 C8 H8B . . 109.8 n
C8 C8 H8B 2_655 . 109.8 n
H8A C8 H8B . . 108.2 n
N3 C9 C10 . . 108.4(3) n
N3 C9 H9A . . 110.0 n
C10 C9 H9A . . 110.0 n
N3 C9 H9B . . 110.0 n
C10 C9 H9B . . 110.0 n
H9A C9 H9B . . 108.4 n
N4 C10 C11 . . 122.1(4) n
N4 C10 C9 . . 114.3(3) n
C11 C10 C9 . . 123.5(4) n
C12 C11 C10 . . 117.5(5) n
C12 C11 H11A . . 121.2 n
C10 C11 H11A . . 121.3 n
C13 C12 C11 . . 120.0(5) n
C13 C12 H12A . . 120.0 n
C11 C12 H12A . . 120.0 n
C12 C13 C14 . . 120.6(5) n
C12 C13 H13A . . 119.7 n
C14 C13 H13A . . 119.7 n
N4 C14 C13 . . 121.2(5) n
N4 C14 H14A . . 119.4 n
C13 C14 H14A . . 119.4 n
N7 C22 C22 . 2_655 111.1(4) n
N7 C22 H22A . . 109.4 n
C22 C22 H22A 2_655 . 109.4 n
N7 C22 H22B . . 109.4 n
C22 C22 H22B 2_655 . 109.4 n
H22A C22 H22B . . 108.0 n
N7 C23 C24 . . 110.5(4) n
N7 C23 H23A . . 109.5 n
C24 C23 H23A . . 109.5 n
N7 C23 H23B . . 109.5 n
C24 C23 H23B . . 109.5 n
H23A C23 H23B . . 108.1 n
N8 C24 C25 . . 121.1(5) n
N8 C24 C23 . . 115.2(4) n
C25 C24 C23 . . 123.7(5) n
C26 C25 C24 . . 118.0(6) n
C26 C25 H25A . . 121.0 n
C24 C25 H25A . . 121.0 n
C25 C26 C27 . . 120.8(6) n
C25 C26 H26A . . 119.6 n
C27 C26 H26A . . 119.6 n
C28 C27 C26 . . 118.3(6) n
C28 C27 H27A . . 120.9 n
C26 C27 H27A . . 120.9 n
C27 C28 N8 . . 121.2(6) n
C27 C28 H28A . . 119.4 n
N8 C28 H28A . . 119.4 n
O2C Cl2 O2A . . 115.2(7) n
O2D Cl2 O2A . . 105.5(6) n
O2C Cl2 O2B . . 110.8(6) n
O2D Cl2 O2B . . 104.9(6) n
O2A Cl2 O2B . . 105.5(6) n
O2C Cl2 O2D . . 114.0(7) n
O2F Cl2 O2G . . 112.3(6) n
O2H Cl2 O2G . . 113.8(6) n
O2F Cl2 O2E . . 103.9(6) n
O2H Cl2 O2E . . 99.1(6) n
O2G Cl2 O2E . . 98.6(6) n
O2F Cl2 O2H . . 123.9(7) n
O3D Cl3 O3C . . 116.7(7) n
O3D Cl3 O3B . . 113.4(7) n
O3C Cl3 O3B . . 110.7(7) n
O3D Cl3 O3A . . 106.2(7) n
O3C Cl3 O3A . . 105.8(7) n
O3B Cl3 O3A . . 102.6(7) n
H1 O1W H2 . . 105.5 n
H5 O3W H6 . . 123.1 n
H7 O4W H8 . . 100.8 n
H9 O5W H10 . . 104.4 n
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 O1 . 1.830(3) n
Mn1 O1 2_655 1.830(3) n
Mn1 N3 2_655 2.096(3) n
Mn1 N3 . 2.096(3) n
Mn1 N4 . 2.186(4) n
Mn1 N4 2_655 2.186(4) n
Mn1 Mn2 . 2.6575(11) n
Mn2 O1 2_655 1.798(3) n
Mn2 O1 . 1.798(3) n
Mn2 N8 2_655 2.079(4) n
Mn2 N8 . 2.079(4) n
Mn2 N7 . 2.086(3) n
Mn2 N7 2_655 2.086(3) n
N3 C9 . 1.465(6) n
N3 C8 . 1.499(6) n
N3 H3A . 0.910 n
N4 C10 . 1.324(5) n
N4 C14 . 1.362(6) n
N7 C22 . 1.459(6) n
N7 C23 . 1.462(6) n
N7 H7B . 0.910 n
N8 C24 . 1.338(6) n
N8 C28 . 1.354(6) n
C8 C8 2_655 1.504(10) n
C8 H8A . 0.970 n
C8 H8B . 0.970 n
C9 C10 . 1.512(6) n
C9 H9A . 0.970 n
C9 H9B . 0.970 n
C10 C11 . 1.396(6) n
C11 C12 . 1.391(8) n
C11 H11A . 0.930 n
C12 C13 . 1.327(8) n
C12 H12A . 0.930 n
C13 C14 . 1.364(7) n
C13 H13A . 0.930 n
C14 H14A . 0.930 n
C22 C22 2_655 1.511(11) n
C22 H22A . 0.970 n
C22 H22B . 0.970 n
C23 C24 . 1.478(7) n
C23 H23A . 0.970 n
C23 H23B . 0.970 n
C24 C25 . 1.376(7) n
C25 C26 . 1.371(10) n
C25 H25A . 0.930 n
C26 C27 . 1.392(11) n
C26 H26A . 0.930 n
C27 C28 . 1.348(8) n
C27 H27A . 0.930 n
C28 H28A . 0.930 n
Cl2 O2C . 1.325(8) n
Cl2 O2F . 1.337(8) n
Cl2 O2H . 1.339(8) n
Cl2 O2D . 1.404(8) n
Cl2 O2G . 1.409(8) n
Cl2 O2A . 1.416(8) n
Cl2 O2B . 1.438(8) n
Cl2 O2E . 1.518(8) n
Cl3 O3D . 1.330(8) n
Cl3 O3C . 1.369(8) n
Cl3 O3B . 1.397(9) n
Cl3 O3A . 1.454(9) n
O1W H1 . 0.85 n
O1W H2 . 0.85 n
O3W H5 . 0.85 n
O3W H6 . 0.85 n
O4W H7 . 0.85 n
O4W H8 . 0.85 n
O5W H9 . 0.85 n
O5W H10 . 0.85 n
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 O1 . . . 2_655 180.0 n
N3 Mn1 Mn2 O1 2_655 . . 2_655 -17.67(19) n
N3 Mn1 Mn2 O1 . . . 2_655 162.33(19) n
N4 Mn1 Mn2 O1 . . . 2_655 87.13(16) n
N4 Mn1 Mn2 O1 2_655 . . 2_655 -92.88(16) n
O1 Mn1 Mn2 O1 2_655 . . . 180.0 n
N3 Mn1 Mn2 O1 2_655 . . . 162.33(19) n
N3 Mn1 Mn2 O1 . . . . -17.67(19) n
N4 Mn1 Mn2 O1 . . . . -92.87(16) n
N4 Mn1 Mn2 O1 2_655 . . . 87.13(16) n
O1 Mn1 Mn2 N8 . . . 2_655 -94.32(17) n
O1 Mn1 Mn2 N8 2_655 . . 2_655 85.68(17) n
N3 Mn1 Mn2 N8 2_655 . . 2_655 68.01(17) n
N3 Mn1 Mn2 N8 . . . 2_655 -111.99(17) n
N4 Mn1 Mn2 N8 . . . 2_655 172.81(12) n
N4 Mn1 Mn2 N8 2_655 . . 2_655 -7.20(12) n
O1 Mn1 Mn2 N8 . . . . 85.68(17) n
O1 Mn1 Mn2 N8 2_655 . . . -94.32(17) n
N3 Mn1 Mn2 N8 2_655 . . . -111.99(17) n
N3 Mn1 Mn2 N8 . . . . 68.01(17) n
N4 Mn1 Mn2 N8 . . . . -7.19(12) n
N4 Mn1 Mn2 N8 2_655 . . . 172.80(12) n
O1 Mn1 Mn2 N7 . . . . 169.16(19) n
O1 Mn1 Mn2 N7 2_655 . . . -10.84(19) n
N3 Mn1 Mn2 N7 2_655 . . . -28.5(2) n
N3 Mn1 Mn2 N7 . . . . 151.5(2) n
N4 Mn1 Mn2 N7 . . . . 76.28(18) n
N4 Mn1 Mn2 N7 2_655 . . . -103.72(18) n
O1 Mn1 Mn2 N7 . . . 2_655 -10.85(19) n
O1 Mn1 Mn2 N7 2_655 . . 2_655 169.16(19) n
N3 Mn1 Mn2 N7 2_655 . . 2_655 151.5(2) n
N3 Mn1 Mn2 N7 . . . 2_655 -28.5(2) n
N4 Mn1 Mn2 N7 . . . 2_655 -103.72(18) n
N4 Mn1 Mn2 N7 2_655 . . 2_655 76.28(18) n
O1 Mn2 O1 Mn1 2_655 . . . 0.0 n
N8 Mn2 O1 Mn1 2_655 . . . 93.56(14) n
N8 Mn2 O1 Mn1 . . . . -99.76(14) n
N7 Mn2 O1 Mn1 2_655 . . . 172.76(13) n
O1 Mn1 O1 Mn2 2_655 . . . 0.0 n
N3 Mn1 O1 Mn2 2_655 . . . -100.2(6) n
N3 Mn1 O1 Mn2 . . . . 168.26(13) n
N4 Mn1 O1 Mn2 . . . . 92.73(13) n
N4 Mn1 O1 Mn2 2_655 . . . -96.94(14) n
O1 Mn1 N3 C9 . . . . -58.3(3) n
O1 Mn1 N3 C9 2_655 . . . 40.6(7) n
N3 Mn1 N3 C9 2_655 . . . 133.6(3) n
N4 Mn1 N3 C9 . . . . 37.3(3) n
N4 Mn1 N3 C9 2_655 . . . -152.2(3) n
Mn2 Mn1 N3 C9 . . . . -46.4(3) n
O1 Mn1 N3 C8 . . . . -178.4(3) n
O1 Mn1 N3 C8 2_655 . . . -79.5(7) n
N3 Mn1 N3 C8 2_655 . . . 13.5(2) n
N4 Mn1 N3 C8 . . . . -82.8(3) n
N4 Mn1 N3 C8 2_655 . . . 87.7(3) n
Mn2 Mn1 N3 C8 . . . . -166.5(2) n
O1 Mn1 N4 C10 . . . . 72.2(3) n
O1 Mn1 N4 C10 2_655 . . . 157.4(3) n
N3 Mn1 N4 C10 2_655 . . . -105.2(3) n
N3 Mn1 N4 C10 . . . . -23.3(3) n
N4 Mn1 N4 C10 2_655 . . . -65.0(3) n
Mn2 Mn1 N4 C10 . . . . 114.9(3) n
O1 Mn1 N4 C14 . . . . -103.6(3) n
O1 Mn1 N4 C14 2_655 . . . -18.4(4) n
N3 Mn1 N4 C14 2_655 . . . 79.0(3) n
N3 Mn1 N4 C14 . . . . 161.0(4) n
N4 Mn1 N4 C14 2_655 . . . 119.2(3) n
Mn2 Mn1 N4 C14 . . . . -60.8(3) n
O1 Mn2 N7 C22 2_655 . . . 160.2(3) n
N8 Mn2 N7 C22 2_655 . . . 66.4(4) n
N8 Mn2 N7 C22 . . . . -100.7(4) n
N7 Mn2 N7 C22 2_655 . . . -12.3(3) n
Mn1 Mn2 N7 C22 . . . . 167.7(3) n
O1 Mn2 N7 C23 2_655 . . . -70.5(3) n
O1 Mn2 N7 C23 . . . . 34.8(11) n
N8 Mn2 N7 C23 2_655 . . . -164.4(3) n
N8 Mn2 N7 C23 . . . . 28.6(3) n
N7 Mn2 N7 C23 2_655 . . . 116.9(4) n
Mn1 Mn2 N7 C23 . . . . -63.1(4) n
O1 Mn2 N8 C24 2_655 . . . 78.1(3) n
O1 Mn2 N8 C24 . . . . 165.5(3) n
N8 Mn2 N8 C24 2_655 . . . -57.8(3) n
N7 Mn2 N8 C24 . . . . -15.3(3) n
N7 Mn2 N8 C24 2_655 . . . -99.4(3) n
Mn1 Mn2 N8 C24 . . . . 122.2(3) n
O1 Mn2 N8 C28 2_655 . . . -105.6(3) n
O1 Mn2 N8 C28 . . . . -18.3(4) n
N8 Mn2 N8 C28 2_655 . . . 118.4(3) n
N7 Mn2 N8 C28 . . . . 160.9(4) n
N7 Mn2 N8 C28 2_655 . . . 76.8(4) n
Mn1 Mn2 N8 C28 . . . . -61.6(3) n
C9 N3 C8 C8 . . . 2_655 -157.3(5) n
Mn1 N3 C8 C8 . . . 2_655 -38.4(5) n
C8 N3 C9 C10 . . . . 72.2(4) n
Mn1 N3 C9 C10 . . . . -46.6(4) n
C14 N4 C10 C11 . . . . 0.2(6) n
Mn1 N4 C10 C11 . . . . -176.0(4) n
C14 N4 C10 C9 . . . . 180.0(4) n
Mn1 N4 C10 C9 . . . . 3.8(5) n
N3 C9 C10 N4 . . . . 27.8(5) n
N3 C9 C10 C11 . . . . -152.4(4) n
N4 C10 C11 C12 . . . . 1.1(7) n
C9 C10 C11 C12 . . . . -178.6(5) n
C10 C11 C12 C13 . . . . -1.6(8) n
C11 C12 C13 C14 . . . . 0.7(9) n
C10 N4 C14 C13 . . . . -1.1(6) n
Mn1 N4 C14 C13 . . . . 174.5(3) n
C12 C13 C14 N4 . . . . 0.7(8) n
C23 N7 C22 C22 . . . 2_655 -89.3(6) n
Mn2 N7 C22 C22 . . . 2_655 34.5(7) n
C22 N7 C23 C24 . . . . 86.1(5) n
Mn2 N7 C23 C24 . . . . -37.8(5) n
C28 N8 C24 C25 . . . . 0.7(7) n
Mn2 N8 C24 C25 . . . . 177.1(4) n
C28 N8 C24 C23 . . . . -178.4(4) n
Mn2 N8 C24 C23 . . . . -2.0(5) n
N7 C23 C24 N8 . . . . 26.9(6) n
N7 C23 C24 C25 . . . . -152.2(5) n
N8 C24 C25 C26 . . . . 0.2(9) n
C23 C24 C25 C26 . . . . 179.1(6) n
C24 C25 C26 C27 . . . . -2.8(11) n
C25 C26 C27 C28 . . . . 4.5(10) n
C26 C27 C28 N8 . . . . -3.6(8) n
C24 N8 C28 C27 . . . . 1.1(7) n
Mn2 N8 C28 C27 . . . . -174.9(4) n
