#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:53:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179768 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/64/7006463.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_7006463
loop_
_publ_author_name
'Ghosh, Ananta Kumar'
'Ghoshal, Debajyoti'
'Zangrando, Ennio'
'Ribas, Joan'
'Chaudhuri, Nirmalendu Ray'
_publ_section_title
;
 Structural diversity in manganese squarate frameworks using N,N-donor
 chelating/bridging ligands: syntheses, crystal structures and magnetic
 properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1554
_journal_page_last               1563
_journal_paper_doi               10.1039/b510999j
_journal_year                    2006
_chemical_formula_moiety         'C32 H24 Mn2 N4 O12'
_chemical_formula_sum            'C32 H24 Mn2 N4 O12'
_chemical_formula_weight         766.43
_chemical_name_common
;catena-bis(bisaquo-(1,10-phenanthroline)-manganese(ii)-
squarate)
;
_chemical_name_systematic
;
catena-bis[bisaquo-(1,10-phenanthroline)-manganese(II)-squarate]
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.99(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.370(3)
_cell_length_b                   21.786(4)
_cell_length_c                   12.571(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3256.7(13)
_computing_cell_refinement       'Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Supergui (Nonius BV, 1997-2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37819
_diffrn_reflns_theta_full        58.92
_diffrn_reflns_theta_max         58.92
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    6.931
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         4592
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0633
_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)+(0.0966P)²+4.5765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                3094
_reflns_number_total             4592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510999j.txt
_cod_data_source_block           ind355b
_cod_original_cell_volume        3256.9(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7006463
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.23536(7) 0.14177(4) 0.05136(7) 0.0421(3) Uani 1 1 d D . .
Mn2 Mn 0.76080(8) 0.13268(4) 0.53063(8) 0.0470(3) Uani 1 1 d D . .
O1W O 0.1301(4) 0.1442(2) 0.1633(3) 0.0541(11) Uani 1 1 d D . .
H1A H 0.065(3) 0.160(3) 0.136(4) 0.065 Uiso 1 1 d D . .
H1B H 0.151(4) 0.159(3) 0.229(2) 0.065 Uiso 1 1 d D . .
O4W O 0.8218(5) 0.2146(2) 0.4760(5) 0.112(3) Uani 1 1 d D . .
H4A H 0.775(4) 0.231(2) 0.420(4) 0.135 Uiso 1 1 d D . .
H4B H 0.836(6) 0.2436(14) 0.524(3) 0.135 Uiso 1 1 d D . .
O3W O 0.6495(4) 0.1539(2) 0.6328(4) 0.0728(15) Uani 1 1 d D . .
H3A H 0.683(3) 0.178(2) 0.686(3) 0.087 Uiso 1 1 d D . .
H3B H 0.592(3) 0.174(3) 0.597(2) 0.087 Uiso 1 1 d D . .
O2W O 0.2587(4) 0.2376(2) 0.0350(4) 0.0822(17) Uani 1 1 d D . .
H2B H 0.328(2) 0.2485(13) 0.051(5) 0.099 Uiso 1 1 d D . .
H2A H 0.231(5) 0.2510(14) -0.032(3) 0.099 Uiso 1 1 d D . .
N1 N 0.3453(4) 0.1086(2) -0.0561(4) 0.0555(14) Uani 1 1 d . . .
N2 N 0.2194(4) 0.0382(2) 0.0418(4) 0.0470(12) Uani 1 1 d . . .
C1 C 0.4104(7) 0.1433(4) -0.1003(7) 0.088(3) Uani 1 1 d . . .
H1 H 0.4115 0.1855 -0.0889 0.105 Uiso 1 1 calc R . .
C2 C 0.4758(8) 0.1190(5) -0.1620(8) 0.109(3) Uani 1 1 d . . .
H2 H 0.5232 0.1444 -0.1882 0.131 Uiso 1 1 calc R . .
C3 C 0.4719(8) 0.0588(5) -0.1846(8) 0.105(3) Uani 1 1 d . . .
H3 H 0.5144 0.0425 -0.2285 0.126 Uiso 1 1 calc R . .
C4 C 0.4034(7) 0.0206(4) -0.1418(7) 0.085(2) Uani 1 1 d . . .
C5 C 0.3419(5) 0.0486(3) -0.0755(5) 0.0570(17) Uani 1 1 d . . .
C6 C 0.2726(5) 0.0096(3) -0.0250(5) 0.0526(16) Uani 1 1 d . . .
C7 C 0.2662(7) -0.0526(3) -0.0465(7) 0.076(2) Uani 1 1 d . . .
C8 C 0.1989(8) -0.0869(3) 0.0040(9) 0.097(3) Uani 1 1 d . . .
H8 H 0.1914 -0.1289 -0.0083 0.117 Uiso 1 1 calc R . .
C9 C 0.1440(7) -0.0591(4) 0.0713(8) 0.094(3) Uani 1 1 d . . .
H9 H 0.0983 -0.0818 0.1043 0.113 Uiso 1 1 calc R . .
C10 C 0.1579(7) 0.0046(3) 0.0901(7) 0.076(2) Uani 1 1 d . . .
H10 H 0.1225 0.0235 0.1379 0.091 Uiso 1 1 calc R . .
C29 C 0.3904(9) -0.0444(5) -0.1612(9) 0.115(4) Uani 1 1 d . . .
H29 H 0.4292 -0.0628 -0.2065 0.138 Uiso 1 1 calc R . .
N3 N 0.8596(4) 0.0781(2) 0.4338(4) 0.0555(14) Uani 1 1 d . . .
N4 N 0.7198(4) 0.0324(2) 0.5452(4) 0.0432(12) Uani 1 1 d . . .
C11 C 0.9311(7) 0.0997(4) 0.3824(7) 0.082(2) Uani 1 1 d . . .
H11 H 0.9493 0.1412 0.3891 0.098 Uiso 1 1 calc R . .
C12 C 0.9811(8) 0.0622(5) 0.3175(8) 0.106(3) Uani 1 1 d . . .
H12 H 1.0324 0.0789 0.2836 0.127 Uiso 1 1 calc R . .
C13 C 0.9544(8) 0.0017(5) 0.3044(7) 0.099(3) Uani 1 1 d . . .
H13 H 0.9858 -0.0230 0.2605 0.119 Uiso 1 1 calc R . .
C14 C 0.8796(6) -0.0228(4) 0.3576(6) 0.071(2) Uani 1 1 d . . .
C15 C 0.8350(5) 0.0171(3) 0.4222(5) 0.0511(16) Uani 1 1 d . . .
C16 C 0.7596(5) -0.0071(3) 0.4810(5) 0.0453(15) Uani 1 1 d . . .
C17 C 0.7323(6) -0.0697(3) 0.4713(6) 0.0563(17) Uani 1 1 d . . .
C18 C 0.6599(7) -0.0908(3) 0.5305(7) 0.077(2) Uani 1 1 d . . .
H18 H 0.6382 -0.1319 0.5254 0.093 Uiso 1 1 calc R . .
C19 C 0.6210(7) -0.0523(3) 0.5950(7) 0.081(2) Uani 1 1 d . . .
H19 H 0.5741 -0.0663 0.6362 0.097 Uiso 1 1 calc R . .
C20 C 0.6527(6) 0.0089(3) 0.5985(6) 0.068(2) Uani 1 1 d . . .
H20 H 0.6239 0.0352 0.6422 0.081 Uiso 1 1 calc R . .
C30 C 0.3261(9) -0.0793(4) -0.1178(9) 0.104(3) Uani 1 1 d . . .
H30 H 0.3197 -0.1210 -0.1336 0.125 Uiso 1 1 calc R . .
C31 C 0.8476(8) -0.0858(4) 0.3487(8) 0.090(3) Uani 1 1 d . . .
H31 H 0.8766 -0.1120 0.3050 0.108 Uiso 1 1 calc R . .
C32 C 0.7772(7) -0.1075(3) 0.4017(7) 0.083(2) Uani 1 1 d . . .
H32 H 0.7566 -0.1486 0.3933 0.100 Uiso 1 1 calc R . .
O1 O -0.1100(3) 0.14028(16) -0.3129(3) 0.0475(10) Uani 1 1 d . . .
O2 O 0.0843(3) 0.14698(16) -0.0873(3) 0.0464(10) Uani 1 1 d . . .
O3 O 0.1415(4) 0.2883(2) -0.1461(4) 0.0737(15) Uani 1 1 d . . .
O4 O -0.0548(4) 0.28271(19) -0.3692(4) 0.0733(15) Uani 1 1 d . . .
O5 O 0.3818(3) 0.14331(16) 0.1940(3) 0.0475(10) Uani 1 1 d . . .
O6 O 0.6080(3) 0.13828(17) 0.3914(3) 0.0492(10) Uani 1 1 d . . .
O7 O 0.6939(4) 0.2647(2) 0.3005(4) 0.0889(18) Uani 1 1 d . . .
O8 O 0.4697(4) 0.2683(2) 0.1015(4) 0.0860(18) Uani 1 1 d . . .
C21 C -0.0437(5) 0.1830(2) -0.2656(5) 0.0392(13) Uani 1 1 d . . .
C22 C 0.0451(4) 0.1853(2) -0.1630(5) 0.0386(13) Uani 1 1 d . . .
C23 C 0.0715(5) 0.2471(3) -0.1891(5) 0.0522(16) Uani 1 1 d . . .
C24 C -0.0184(5) 0.2448(3) -0.2924(5) 0.0501(16) Uani 1 1 d . . .
C25 C 0.4677(5) 0.1773(3) 0.2228(5) 0.0422(14) Uani 1 1 d . . .
C26 C 0.5702(5) 0.1755(2) 0.3138(5) 0.0414(14) Uani 1 1 d . . .
C27 C 0.6078(5) 0.2302(3) 0.2722(5) 0.0556(17) Uani 1 1 d . . .
C28 C 0.5069(5) 0.2325(3) 0.1824(6) 0.0569(17) Uani 1 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
O2W Mn1 O1W 99.3(2) . . ?
O2W Mn1 O5 87.71(15) . . ?
O1W Mn1 O5 88.69(16) . . ?
O2W Mn1 O2 88.90(15) . . ?
O1W Mn1 O2 88.95(16) . . ?
O5 Mn1 O2 175.51(15) . . ?
O2W Mn1 N2 170.2(2) . . ?
O1W Mn1 N2 89.96(17) . . ?
O5 Mn1 N2 95.74(16) . . ?
O2 Mn1 N2 88.08(16) . . ?
O2W Mn1 N1 97.7(2) . . ?
O1W Mn1 N1 162.86(18) . . ?
O5 Mn1 N1 89.78(17) . . ?
O2 Mn1 N1 93.60(17) . . ?
N2 Mn1 N1 73.21(18) . . ?
O4W Mn2 O1 89.45(17) . 1_656 ?
O4W Mn2 O3W 110.6(2) . . ?
O1 Mn2 O3W 82.91(16) 1_656 . ?
O4W Mn2 O6 90.02(17) . . ?
O1 Mn2 O6 166.87(16) 1_656 . ?
O3W Mn2 O6 85.00(17) . . ?
O4W Mn2 N4 161.0(2) . . ?
O1 Mn2 N4 97.23(15) 1_656 . ?
O3W Mn2 N4 88.01(18) . . ?
O6 Mn2 N4 87.43(15) . . ?
O4W Mn2 N3 88.5(2) . . ?
O1 Mn2 N3 98.87(17) 1_656 . ?
O3W Mn2 N3 160.86(19) . . ?
O6 Mn2 N3 94.22(17) . . ?
N4 Mn2 N3 72.85(17) . . ?
C5 N1 C1 118.3(6) . . ?
C5 N1 Mn1 115.2(4) . . ?
C1 N1 Mn1 126.5(5) . . ?
C10 N2 C6 118.0(6) . . ?
C10 N2 Mn1 125.6(4) . . ?
C6 N2 Mn1 116.3(4) . . ?
N1 C1 C2 122.3(9) . . ?
C3 C2 C1 120.4(9) . . ?
C2 C3 C4 119.4(8) . . ?
C3 C4 C5 116.9(8) . . ?
C3 C4 C29 124.9(8) . . ?
C5 C4 C29 118.3(8) . . ?
N1 C5 C4 122.6(7) . . ?
N1 C5 C6 118.9(6) . . ?
C4 C5 C6 118.5(7) . . ?
N2 C6 C7 124.3(7) . . ?
N2 C6 C5 116.2(6) . . ?
C7 C6 C5 119.5(7) . . ?
C6 C7 C8 116.5(7) . . ?
C6 C7 C30 120.6(8) . . ?
C8 C7 C30 123.0(8) . . ?
C9 C8 C7 120.5(7) . . ?
C8 C9 C10 118.8(8) . . ?
N2 C10 C9 121.9(7) . . ?
C30 C29 C4 123.2(8) . . ?
C11 N3 C15 117.1(6) . . ?
C11 N3 Mn2 127.3(5) . . ?
C15 N3 Mn2 115.4(4) . . ?
C20 N4 C16 116.2(5) . . ?
C20 N4 Mn2 127.5(4) . . ?
C16 N4 Mn2 115.9(4) . . ?
N3 C11 C12 122.5(8) . . ?
C13 C12 C11 120.1(8) . . ?
C12 C13 C14 119.1(8) . . ?
C13 C14 C15 117.5(8) . . ?
C13 C14 C31 122.6(8) . . ?
C15 C14 C31 119.9(7) . . ?
N3 C15 C14 123.7(6) . . ?
N3 C15 C16 117.4(6) . . ?
C14 C15 C16 118.9(6) . . ?
N4 C16 C17 123.3(6) . . ?
N4 C16 C15 117.6(5) . . ?
C17 C16 C15 119.1(6) . . ?
C18 C17 C16 116.7(6) . . ?
C18 C17 C32 123.8(7) . . ?
C16 C17 C32 119.4(7) . . ?
C19 C18 C17 120.4(6) . . ?
C18 C19 C20 118.4(7) . . ?
N4 C20 C19 125.0(7) . . ?
C29 C30 C7 119.9(8) . . ?
C32 C31 C14 120.8(7) . . ?
C31 C32 C17 121.8(7) . . ?
C21 O1 Mn2 134.2(3) . 1_454 ?
C22 O2 Mn1 134.9(3) . . ?
C25 O5 Mn1 133.7(4) . . ?
C26 O6 Mn2 135.2(4) . . ?
O1 C21 C24 136.5(5) . . ?
O1 C21 C22 132.4(5) . . ?
C24 C21 C22 90.9(4) . . ?
O1 C21 C23 176.0(5) . . ?
C24 C21 C23 45.8(3) . . ?
C22 C21 C23 45.1(3) . . ?
O2 C22 C23 136.6(5) . . ?
O2 C22 C21 133.7(5) . . ?
C23 C22 C21 89.6(4) . . ?
O3 C23 C22 137.5(6) . . ?
O3 C23 C24 132.1(6) . . ?
C22 C23 C24 90.4(5) . . ?
O3 C23 C21 177.1(5) . . ?
C22 C23 C21 45.3(3) . . ?
C24 C23 C21 45.1(3) . . ?
O4 C24 C21 137.6(6) . . ?
O4 C24 C23 133.3(5) . . ?
C21 C24 C23 89.2(5) . . ?
O5 C25 C28 136.6(5) . . ?
O5 C25 C26 133.7(5) . . ?
C28 C25 C26 89.7(5) . . ?
O5 C25 C27 178.5(5) . . ?
C28 C25 C27 44.9(3) . . ?
C26 C25 C27 44.8(3) . . ?
O6 C26 C27 137.2(5) . . ?
O6 C26 C25 133.2(5) . . ?
C27 C26 C25 89.5(5) . . ?
O7 C27 C26 136.1(6) . . ?
O7 C27 C28 132.9(6) . . ?
C26 C27 C28 91.0(5) . . ?
O7 C27 C25 178.1(5) . . ?
C26 C27 C25 45.8(3) . . ?
C28 C27 C25 45.2(3) . . ?
O8 C28 C27 134.4(6) . . ?
O8 C28 C25 135.7(6) . . ?
C27 C28 C25 89.9(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 O2W 2.125(4) . ?
Mn1 O1W 2.165(4) . ?
Mn1 O5 2.170(4) . ?
Mn1 O2 2.179(4) . ?
Mn1 N2 2.264(5) . ?
Mn1 N1 2.282(5) . ?
Mn2 O4W 2.124(5) . ?
Mn2 O1 2.172(4) 1_656 ?
Mn2 O3W 2.176(5) . ?
Mn2 O6 2.197(4) . ?
Mn2 N4 2.262(4) . ?
Mn2 N3 2.282(6) . ?
N1 C5 1.328(8) . ?
N1 C1 1.331(9) . ?
N2 C10 1.319(8) . ?
N2 C6 1.354(8) . ?
C1 C2 1.373(12) . ?
C2 C3 1.341(13) . ?
C3 C4 1.397(13) . ?
C4 C5 1.413(10) . ?
C4 C29 1.438(13) . ?
C5 C6 1.471(9) . ?
C6 C7 1.379(9) . ?
C7 C8 1.394(12) . ?
C7 C30 1.435(12) . ?
C8 C9 1.362(12) . ?
C9 C10 1.412(10) . ?
C29 C30 1.321(13) . ?
N3 C11 1.317(9) . ?
N3 C15 1.362(8) . ?
N4 C20 1.307(8) . ?
N4 C16 1.361(7) . ?
C11 C12 1.414(13) . ?
C12 C13 1.357(13) . ?
C13 C14 1.389(11) . ?
C14 C15 1.402(9) . ?
C14 C31 1.424(11) . ?
C15 C16 1.440(8) . ?
C16 C17 1.403(8) . ?
C17 C18 1.391(10) . ?
C17 C32 1.420(10) . ?
C18 C19 1.346(11) . ?
C19 C20 1.385(9) . ?
C31 C32 1.321(11) . ?
O1 C21 1.275(6) . ?
O1 Mn2 2.172(4) 1_454 ?
O2 C22 1.258(6) . ?
O3 C23 1.261(7) . ?
O4 C24 1.257(7) . ?
O5 C25 1.263(6) . ?
O6 C26 1.256(6) . ?
O7 C27 1.271(7) . ?
O8 C28 1.262(7) . ?
C21 C24 1.443(8) . ?
C21 C22 1.447(8) . ?
C21 C23 2.037(8) . ?
C22 C23 1.444(8) . ?
C23 C24 1.459(8) . ?
C25 C28 1.441(8) . ?
C25 C26 1.456(8) . ?
C25 C27 2.031(8) . ?
C26 C27 1.430(8) . ?
C27 C28 1.435(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O4 0.85(2) 1.92(3) 2.724(6) 155(5) 4_566
O1W H1B O3 0.86(2) 1.97(3) 2.782(6) 157(5) 4_566
O4W H4A O7 0.86(2) 1.718(19) 2.577(7) 174(7) .
O4W H4B O4 0.86(2) 1.83(4) 2.585(7) 146(8) 1_656
O3W H3A O7 0.858(19) 1.885(19) 2.693(6) 157(3) 4_566
O3W H3B O8 0.846(19) 1.98(2) 2.737(6) 148(3) 4_566
O2W H2B O8 0.862(19) 1.74(2) 2.600(6) 172(6) .
O2W H2A O3 0.864(19) 1.76(2) 2.586(6) 160(7) .
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
O2W Mn1 N1 C5 -173.1(4) . . . . ?
O1W Mn1 N1 C5 14.4(9) . . . . ?
O5 Mn1 N1 C5 99.2(5) . . . . ?
O2 Mn1 N1 C5 -83.7(5) . . . . ?
N2 Mn1 N1 C5 3.2(4) . . . . ?
O2W Mn1 N1 C1 6.6(6) . . . . ?
O1W Mn1 N1 C1 -165.9(6) . . . . ?
O5 Mn1 N1 C1 -81.1(6) . . . . ?
O2 Mn1 N1 C1 96.0(6) . . . . ?
N2 Mn1 N1 C1 -177.1(6) . . . . ?
O2W Mn1 N2 C10 -157.8(10) . . . . ?
O1W Mn1 N2 C10 3.2(6) . . . . ?
O5 Mn1 N2 C10 91.9(6) . . . . ?
O2 Mn1 N2 C10 -85.8(6) . . . . ?
N1 Mn1 N2 C10 179.9(6) . . . . ?
O2W Mn1 N2 C6 17.9(13) . . . . ?
O1W Mn1 N2 C6 178.9(4) . . . . ?
O5 Mn1 N2 C6 -92.4(4) . . . . ?
O2 Mn1 N2 C6 89.9(4) . . . . ?
N1 Mn1 N2 C6 -4.4(4) . . . . ?
C5 N1 C1 C2 -1.9(12) . . . . ?
Mn1 N1 C1 C2 178.5(7) . . . . ?
N1 C1 C2 C3 3.4(16) . . . . ?
C1 C2 C3 C4 -2.1(16) . . . . ?
C2 C3 C4 C5 -0.3(14) . . . . ?
C2 C3 C4 C29 179.0(10) . . . . ?
C1 N1 C5 C4 -0.8(10) . . . . ?
Mn1 N1 C5 C4 178.9(5) . . . . ?
C1 N1 C5 C6 178.5(6) . . . . ?
Mn1 N1 C5 C6 -1.8(7) . . . . ?
C3 C4 C5 N1 1.8(12) . . . . ?
C29 C4 C5 N1 -177.6(8) . . . . ?
C3 C4 C5 C6 -177.5(7) . . . . ?
C29 C4 C5 C6 3.1(11) . . . . ?
C10 N2 C6 C7 0.4(10) . . . . ?
Mn1 N2 C6 C7 -175.7(5) . . . . ?
C10 N2 C6 C5 -178.9(6) . . . . ?
Mn1 N2 C6 C5 5.1(7) . . . . ?
N1 C5 C6 N2 -2.2(9) . . . . ?
C4 C5 C6 N2 177.1(6) . . . . ?
N1 C5 C6 C7 178.5(6) . . . . ?
C4 C5 C6 C7 -2.2(10) . . . . ?
N2 C6 C7 C8 0.8(11) . . . . ?
C5 C6 C7 C8 -180.0(7) . . . . ?
N2 C6 C7 C30 -179.5(7) . . . . ?
C5 C6 C7 C30 -0.3(11) . . . . ?
C6 C7 C8 C9 -0.5(13) . . . . ?
C30 C7 C8 C9 179.8(9) . . . . ?
C7 C8 C9 C10 -0.9(15) . . . . ?
C6 N2 C10 C9 -1.8(11) . . . . ?
Mn1 N2 C10 C9 173.8(6) . . . . ?
C8 C9 C10 N2 2.1(14) . . . . ?
C3 C4 C29 C30 178.9(11) . . . . ?
C5 C4 C29 C30 -1.7(15) . . . . ?
O4W Mn2 N3 C11 6.7(6) . . . . ?
O1 Mn2 N3 C11 -82.5(6) 1_656 . . . ?
O3W Mn2 N3 C11 -176.5(6) . . . . ?
O6 Mn2 N3 C11 96.6(6) . . . . ?
N4 Mn2 N3 C11 -177.4(6) . . . . ?
O4W Mn2 N3 C15 -168.4(4) . . . . ?
O1 Mn2 N3 C15 102.4(4) 1_656 . . . ?
O3W Mn2 N3 C15 8.4(8) . . . . ?
O6 Mn2 N3 C15 -78.5(4) . . . . ?
N4 Mn2 N3 C15 7.5(4) . . . . ?
O4W Mn2 N4 C20 -167.5(6) . . . . ?
O1 Mn2 N4 C20 82.8(6) 1_656 . . . ?
O3W Mn2 N4 C20 0.2(6) . . . . ?
O6 Mn2 N4 C20 -84.9(6) . . . . ?
N3 Mn2 N4 C20 179.9(6) . . . . ?
O4W Mn2 N4 C16 4.5(8) . . . . ?
O1 Mn2 N4 C16 -105.2(4) 1_656 . . . ?
O3W Mn2 N4 C16 172.2(4) . . . . ?
O6 Mn2 N4 C16 87.1(4) . . . . ?
N3 Mn2 N4 C16 -8.1(4) . . . . ?
C15 N3 C11 C12 0.1(11) . . . . ?
Mn2 N3 C11 C12 -174.9(6) . . . . ?
N3 C11 C12 C13 1.3(15) . . . . ?
C11 C12 C13 C14 -1.4(15) . . . . ?
C12 C13 C14 C15 0.2(13) . . . . ?
C12 C13 C14 C31 -179.7(9) . . . . ?
C11 N3 C15 C14 -1.4(10) . . . . ?
Mn2 N3 C15 C14 174.3(5) . . . . ?
C11 N3 C15 C16 178.1(6) . . . . ?
Mn2 N3 C15 C16 -6.2(7) . . . . ?
C13 C14 C15 N3 1.2(11) . . . . ?
C31 C14 C15 N3 -178.9(7) . . . . ?
C13 C14 C15 C16 -178.3(7) . . . . ?
C31 C14 C15 C16 1.6(10) . . . . ?
C20 N4 C16 C17 -0.3(9) . . . . ?
Mn2 N4 C16 C17 -173.2(5) . . . . ?
C20 N4 C16 C15 -179.2(6) . . . . ?
Mn2 N4 C16 C15 7.9(7) . . . . ?
N3 C15 C16 N4 -1.1(8) . . . . ?
C14 C15 C16 N4 178.5(6) . . . . ?
N3 C15 C16 C17 -180.0(6) . . . . ?
C14 C15 C16 C17 -0.4(9) . . . . ?
N4 C16 C17 C18 0.6(10) . . . . ?
C15 C16 C17 C18 179.5(6) . . . . ?
N4 C16 C17 C32 179.6(6) . . . . ?
C15 C16 C17 C32 -1.6(9) . . . . ?
C16 C17 C18 C19 -1.3(11) . . . . ?
C32 C17 C18 C19 179.8(8) . . . . ?
C17 C18 C19 C20 1.6(13) . . . . ?
C16 N4 C20 C19 0.7(11) . . . . ?
Mn2 N4 C20 C19 172.6(6) . . . . ?
C18 C19 C20 N4 -1.3(13) . . . . ?
C4 C29 C30 C7 -0.8(17) . . . . ?
C6 C7 C30 C29 1.8(15) . . . . ?
C8 C7 C30 C29 -178.5(10) . . . . ?
C13 C14 C31 C32 179.1(9) . . . . ?
C15 C14 C31 C32 -0.8(13) . . . . ?
C14 C31 C32 C17 -1.3(14) . . . . ?
C18 C17 C32 C31 -178.6(8) . . . . ?
C16 C17 C32 C31 2.5(12) . . . . ?
O2W Mn1 O2 C22 17.0(5) . . . . ?
O1W Mn1 O2 C22 116.3(5) . . . . ?
O5 Mn1 O2 C22 58(2) . . . . ?
N2 Mn1 O2 C22 -153.7(5) . . . . ?
N1 Mn1 O2 C22 -80.7(5) . . . . ?
O2W Mn1 O5 C25 -26.6(5) . . . . ?
O1W Mn1 O5 C25 -125.9(5) . . . . ?
O2 Mn1 O5 C25 -68(2) . . . . ?
N2 Mn1 O5 C25 144.3(5) . . . . ?
N1 Mn1 O5 C25 71.1(5) . . . . ?
O4W Mn2 O6 C26 -2.2(6) . . . . ?
O1 Mn2 O6 C26 85.4(8) 1_656 . . . ?
O3W Mn2 O6 C26 108.4(5) . . . . ?
N4 Mn2 O6 C26 -163.3(5) . . . . ?
N3 Mn2 O6 C26 -90.8(5) . . . . ?
Mn2 O1 C21 C24 -2.8(10) 1_454 . . . ?
Mn2 O1 C21 C22 -176.7(4) 1_454 . . . ?
Mn2 O1 C21 C23 -126(7) 1_454 . . . ?
Mn1 O2 C22 C23 -9.4(10) . . . . ?
Mn1 O2 C22 C21 166.1(4) . . . . ?
O1 C21 C22 O2 -1.3(11) . . . . ?
C24 C21 C22 O2 -177.1(6) . . . . ?
C23 C21 C22 O2 -176.9(8) . . . . ?
O1 C21 C22 C23 175.6(6) . . . . ?
C24 C21 C22 C23 -0.2(5) . . . . ?
O2 C22 C23 O3 -2.4(14) . . . . ?
C21 C22 C23 O3 -179.2(9) . . . . ?
O2 C22 C23 C24 176.9(7) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
O2 C22 C23 C21 176.7(9) . . . . ?
O1 C21 C23 O3 115(12) . . . . ?
C24 C21 C23 O3 -12(12) . . . . ?
C22 C21 C23 O3 168(12) . . . . ?
O1 C21 C23 C22 -54(7) . . . . ?
C24 C21 C23 C22 179.7(6) . . . . ?
O1 C21 C23 C24 126(7) . . . . ?
C22 C21 C23 C24 -179.7(6) . . . . ?
O1 C21 C24 O4 4.8(14) . . . . ?
C22 C21 C24 O4 -179.6(8) . . . . ?
C23 C21 C24 O4 -179.9(11) . . . . ?
O1 C21 C24 C23 -175.3(7) . . . . ?
C22 C21 C24 C23 0.2(5) . . . . ?
O3 C23 C24 O4 -0.9(13) . . . . ?
C22 C23 C24 O4 179.7(8) . . . . ?
C21 C23 C24 O4 179.9(10) . . . . ?
O3 C23 C24 C21 179.2(8) . . . . ?
C22 C23 C24 C21 -0.2(5) . . . . ?
Mn1 O5 C25 C28 5.7(11) . . . . ?
Mn1 O5 C25 C26 -174.1(4) . . . . ?
Mn1 O5 C25 C27 -165(20) . . . . ?
Mn2 O6 C26 C27 4.5(11) . . . . ?
Mn2 O6 C26 C25 -180.0(4) . . . . ?
O5 C25 C26 O6 2.7(11) . . . . ?
C28 C25 C26 O6 -177.1(7) . . . . ?
C27 C25 C26 O6 -177.0(9) . . . . ?
O5 C25 C26 C27 179.7(7) . . . . ?
C28 C25 C26 C27 -0.2(5) . . . . ?
O6 C26 C27 O7 -3.6(15) . . . . ?
C25 C26 C27 O7 179.6(9) . . . . ?
O6 C26 C27 C28 176.9(7) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
O6 C26 C27 C25 176.7(9) . . . . ?
O5 C25 C27 O7 178(100) . . . . ?
C28 C25 C27 O7 7(19) . . . . ?
C26 C25 C27 O7 -173(20) . . . . ?
O5 C25 C27 C26 -9(20) . . . . ?
C28 C25 C27 C26 179.8(7) . . . . ?
O5 C25 C27 C28 171(21) . . . . ?
C26 C25 C27 C28 -179.8(7) . . . . ?
O7 C27 C28 O8 0.9(15) . . . . ?
C26 C27 C28 O8 -179.6(9) . . . . ?
C25 C27 C28 O8 -179.5(12) . . . . ?
O7 C27 C28 C25 -179.7(8) . . . . ?
C26 C27 C28 C25 -0.2(5) . . . . ?
O5 C25 C28 O8 -0.2(15) . . . . ?
C26 C25 C28 O8 179.6(9) . . . . ?
C27 C25 C28 O8 179.5(12) . . . . ?
O5 C25 C28 C27 -179.7(7) . . . . ?
C26 C25 C28 C27 0.2(5) . . . . ?
