#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:16:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179053 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/15/4301526.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_4301526
loop_
_publ_author_name
'Debdas Mandal'
'Pabitra Baran Chatterjee'
'Shubhajit Bhattacharya'
'Ki-Young Choi'
'Rodolphe Clérac'
'Muktimoy Chaudhury'
_publ_section_title
;
Tetra-, Tri-, and Mononuclear Manganese(II/III) Complexes of a Phenol-Based
N2O2 Capping Ligand: Use of Carboxylates as Ancillary Ligands in Tuning the
Nuclearity of the Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1826
_journal_page_last               1835
_journal_paper_doi               10.1021/ic801132r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C86 H90 Mn4 N4 O16'
_chemical_formula_weight         1655.38
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.058(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9415(8)
_cell_length_b                   20.3663(14)
_cell_length_c                   17.0596(12)
_cell_measurement_reflns_used    2413
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.8520
_cell_measurement_theta_min      2.3415
_cell_volume                     4071.9(5)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD dffractometer'
_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  0.0915
_diffrn_reflns_av_sigmaI/netI    0.1441
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29517
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.9431
_exptl_absorpt_correction_T_min  0.8234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         10075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.0589
_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)+(0.0787P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                3843
_reflns_number_total             10075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801132r_si_002_1.cif
_cod_data_source_block           MC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301526
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 0.15706(6) 0.22394(3) 0.13003(4) 0.0444(2) Uani 1 1 d . . .
Mn2 Mn 0.04532(6) 0.10030(4) 0.00172(4) 0.0512(2) Uani 1 1 d . . .
O1 O 0.1874(3) 0.31344(15) 0.13137(17) 0.0536(8) Uani 1 1 d . . .
O2 O 0.1254(2) 0.13137(15) 0.12714(16) 0.0495(8) Uani 1 1 d . . .
O3 O 0.2649(3) 0.21065(17) 0.05726(19) 0.0613(9) Uani 1 1 d . . .
O4 O 0.2125(3) 0.1216(2) -0.0172(2) 0.0784(12) Uani 1 1 d . . .
O5 O 0.0056(3) 0.24041(19) 0.0404(2) 0.0701(10) Uani 1 1 d . . .
O6 O -0.0386(3) 0.17732(19) -0.0674(2) 0.0750(11) Uani 1 1 d . . .
O7 O 0.0440(3) 0.02195(19) -0.0752(2) 0.0772(11) Uani 1 1 d . . .
O8 O -0.1026(3) 0.07976(19) 0.04820(19) 0.0636(9) Uani 1 1 d . . .
N1 N 0.3016(3) 0.2206(2) 0.2436(2) 0.0564(11) Uani 1 1 d . . .
N2 N 0.0555(3) 0.23831(19) 0.2207(2) 0.0497(10) Uani 1 1 d . . .
C1 C 0.2932(5) 0.3340(2) 0.1267(3) 0.0587(14) Uani 1 1 d . . .
C2 C 0.3098(5) 0.3715(3) 0.0596(3) 0.0753(17) Uani 1 1 d . . .
C3 C 0.2097(6) 0.3860(3) -0.0047(3) 0.095(2) Uani 1 1 d . . .
H3A H 0.1427 0.3661 0.0084 0.143 Uiso 1 1 calc R . .
H3B H 0.2228 0.3685 -0.0544 0.143 Uiso 1 1 calc R . .
H3C H 0.1989 0.4326 -0.0095 0.143 Uiso 1 1 calc R . .
C4 C 0.4200(7) 0.3931(3) 0.0592(4) 0.104(2) Uani 1 1 d . . .
H4 H 0.4326 0.4183 0.0163 0.125 Uiso 1 1 calc R . .
C5 C 0.5112(6) 0.3790(4) 0.1188(5) 0.110(3) Uani 1 1 d . . .
C6 C 0.6315(7) 0.4019(5) 0.1128(5) 0.194(5) Uani 1 1 d . . .
H6A H 0.6848 0.3875 0.1591 0.291 Uiso 1 1 calc R . .
H6B H 0.6329 0.4490 0.1098 0.291 Uiso 1 1 calc R . .
H6C H 0.6523 0.3836 0.0657 0.291 Uiso 1 1 calc R . .
C7 C 0.4933(5) 0.3416(4) 0.1829(4) 0.097(2) Uani 1 1 d . . .
H7 H 0.5546 0.3313 0.2234 0.116 Uiso 1 1 calc R . .
C8 C 0.3851(5) 0.3193(3) 0.1877(3) 0.0680(15) Uani 1 1 d . . .
C9 C 0.3595(5) 0.2851(3) 0.2602(3) 0.0701(16) Uani 1 1 d . . .
H9A H 0.4305 0.2785 0.2979 0.084 Uiso 1 1 calc R . .
H9B H 0.3117 0.3135 0.2855 0.084 Uiso 1 1 calc R . .
C10 C 0.3864(5) 0.1694(3) 0.2374(3) 0.0840(18) Uani 1 1 d . . .
H10A H 0.4257 0.1803 0.1950 0.126 Uiso 1 1 calc R . .
H10B H 0.3485 0.1279 0.2262 0.126 Uiso 1 1 calc R . .
H10C H 0.4404 0.1666 0.2868 0.126 Uiso 1 1 calc R . .
C11 C 0.2404(4) 0.2047(3) 0.3087(3) 0.0646(14) Uani 1 1 d . . .
H11A H 0.2892 0.2143 0.3597 0.077 Uiso 1 1 calc R . .
H11B H 0.2230 0.1581 0.3073 0.077 Uiso 1 1 calc R . .
C12 C 0.1311(5) 0.2434(3) 0.3013(3) 0.0644(15) Uani 1 1 d . . .
H12A H 0.0895 0.2279 0.3412 0.077 Uiso 1 1 calc R . .
H12B H 0.1498 0.2892 0.3125 0.077 Uiso 1 1 calc R . .
C13 C -0.0137(5) 0.2992(3) 0.2059(3) 0.0715(16) Uani 1 1 d . . .
H13A H 0.0360 0.3365 0.2086 0.107 Uiso 1 1 calc R . .
H13B H -0.0604 0.3033 0.2456 0.107 Uiso 1 1 calc R . .
H13C H -0.0616 0.2971 0.1538 0.107 Uiso 1 1 calc R . .
C14 C -0.0261(4) 0.1827(2) 0.2168(3) 0.0526(12) Uani 1 1 d . . .
H14A H -0.0721 0.1808 0.1634 0.063 Uiso 1 1 calc R . .
H14B H -0.0771 0.1913 0.2536 0.063 Uiso 1 1 calc R . .
C15 C 0.0295(4) 0.1172(2) 0.2364(3) 0.0469(11) Uani 1 1 d . . .
C16 C 0.0078(5) 0.0797(3) 0.2989(3) 0.0625(14) Uani 1 1 d . . .
H16 H -0.0403 0.0962 0.3311 0.075 Uiso 1 1 calc R . .
C17 C 0.0549(5) 0.0189(3) 0.3152(3) 0.0720(16) Uani 1 1 d . . .
C18 C 0.0272(6) -0.0229(3) 0.3822(3) 0.104(2) Uani 1 1 d . . .
H18A H 0.0690 -0.0633 0.3849 0.157 Uiso 1 1 calc R . .
H18B H -0.0531 -0.0321 0.3723 0.157 Uiso 1 1 calc R . .
H18C H 0.0482 0.0003 0.4318 0.157 Uiso 1 1 calc R . .
C19 C 0.1277(5) -0.0034(3) 0.2676(3) 0.0735(16) Uani 1 1 d . . .
H19 H 0.1604 -0.0447 0.2781 0.088 Uiso 1 1 calc R . .
C20 C 0.1552(4) 0.0327(3) 0.2040(3) 0.0589(13) Uani 1 1 d . . .
C21 C 0.2326(5) 0.0048(3) 0.1508(3) 0.0792(17) Uani 1 1 d . . .
H21A H 0.2594 -0.0377 0.1700 0.119 Uiso 1 1 calc R . .
H21B H 0.2965 0.0336 0.1517 0.119 Uiso 1 1 calc R . .
H21C H 0.1906 0.0010 0.0970 0.119 Uiso 1 1 calc R . .
C22 C 0.1046(4) 0.0940(2) 0.1894(3) 0.0467(11) Uani 1 1 d . . .
C23 C 0.2822(4) 0.1653(3) 0.0109(3) 0.0545(13) Uani 1 1 d . . .
C24 C 0.3980(4) 0.1624(3) -0.0111(3) 0.0533(13) Uani 1 1 d . . .
C25 C 0.4722(4) 0.2143(3) 0.0072(3) 0.0675(15) Uani 1 1 d . . .
H25 H 0.4510 0.2507 0.0339 0.081 Uiso 1 1 calc R . .
C26 C 0.5786(5) 0.2126(3) -0.0141(4) 0.0808(18) Uani 1 1 d . . .
H26 H 0.6280 0.2481 -0.0027 0.097 Uiso 1 1 calc R . .
C27 C 0.6104(5) 0.1585(4) -0.0521(4) 0.0836(19) Uani 1 1 d . . .
H27 H 0.6824 0.1567 -0.0653 0.100 Uiso 1 1 calc R . .
C28 C 0.5366(5) 0.1072(3) -0.0705(3) 0.0829(18) Uani 1 1 d . . .
H28 H 0.5580 0.0707 -0.0969 0.099 Uiso 1 1 calc R . .
C29 C 0.4307(4) 0.1092(3) -0.0501(3) 0.0677(15) Uani 1 1 d . . .
H29 H 0.3809 0.0740 -0.0629 0.081 Uiso 1 1 calc R . .
C30 C -0.0491(4) 0.2291(3) -0.0291(3) 0.0558(13) Uani 1 1 d . . .
C31 C -0.1339(4) 0.2791(3) -0.0664(3) 0.0541(13) Uani 1 1 d . . .
C32 C -0.2088(4) 0.2645(3) -0.1360(3) 0.0716(16) Uani 1 1 d . . .
H32 H -0.2071 0.2236 -0.1601 0.086 Uiso 1 1 calc R . .
C33 C -0.2876(6) 0.3120(5) -0.1699(4) 0.102(2) Uani 1 1 d . . .
H33 H -0.3373 0.3037 -0.2178 0.122 Uiso 1 1 calc R . .
C34 C -0.2912(6) 0.3710(5) -0.1321(5) 0.110(3) Uani 1 1 d . . .
H34 H -0.3466 0.4015 -0.1534 0.132 Uiso 1 1 calc R . .
C35 C -0.2168(6) 0.3861(4) -0.0650(5) 0.103(2) Uani 1 1 d . . .
H35 H -0.2184 0.4271 -0.0414 0.124 Uiso 1 1 calc R . .
C36 C -0.1380(5) 0.3395(3) -0.0320(3) 0.0723(16) Uani 1 1 d . . .
H36 H -0.0865 0.3493 0.0147 0.087 Uiso 1 1 calc R . .
C37 C -0.1100(4) 0.0259(3) 0.0813(3) 0.0563(13) Uani 1 1 d . . .
C38 C -0.1974(4) 0.0179(2) 0.1317(3) 0.0537(13) Uani 1 1 d . . .
C39 C -0.2880(5) 0.0600(3) 0.1246(3) 0.0773(17) Uani 1 1 d . . .
H39 H -0.2939 0.0953 0.0895 0.093 Uiso 1 1 calc R . .
C40 C -0.3751(5) 0.0494(4) 0.1723(4) 0.113(3) Uani 1 1 d . . .
H40 H -0.4399 0.0754 0.1678 0.135 Uiso 1 1 calc R . .
C41 C -0.3533(7) -0.0030(4) 0.2250(5) 0.111(2) Uiso 1 1 d . . .
H41 H -0.4079 -0.0115 0.2559 0.133 Uiso 1 1 calc R . .
C42 C -0.2680(6) -0.0403(4) 0.2355(4) 0.112(2) Uiso 1 1 d . . .
H42 H -0.2587 -0.0723 0.2752 0.134 Uiso 1 1 calc R . .
C43 C -0.1873(6) -0.0330(3) 0.1867(3) 0.0856(18) Uani 1 1 d . . .
H43 H -0.1267 -0.0623 0.1911 0.103 Uiso 1 1 calc R . .
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'
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
O1 Mn1 O2 179.25(12) . . ?
O1 Mn1 O3 89.62(13) . . ?
O2 Mn1 O3 89.88(13) . . ?
O1 Mn1 O5 89.48(14) . . ?
O2 Mn1 O5 90.03(13) . . ?
O3 Mn1 O5 97.75(14) . . ?
O1 Mn1 N2 89.60(13) . . ?
O2 Mn1 N2 90.96(13) . . ?
O3 Mn1 N2 173.51(14) . . ?
O5 Mn1 N2 88.68(13) . . ?
O1 Mn1 N1 84.65(14) . . ?
O2 Mn1 N1 95.94(14) . . ?
O3 Mn1 N1 92.90(14) . . ?
O5 Mn1 N1 167.81(14) . . ?
N2 Mn1 N1 80.62(14) . . ?
O7 Mn2 O6 106.01(16) . . ?
O7 Mn2 O8 100.41(14) . . ?
O6 Mn2 O8 90.88(15) . . ?
O7 Mn2 O4 87.35(14) . . ?
O6 Mn2 O4 97.09(15) . . ?
O8 Mn2 O4 166.96(14) . . ?
O7 Mn2 O2 140.23(14) . . ?
O6 Mn2 O2 113.12(14) . . ?
O8 Mn2 O2 86.14(11) . . ?
O4 Mn2 O2 81.24(12) . . ?
C1 O1 Mn1 119.1(3) . . ?
C22 O2 Mn1 126.2(3) . . ?
C22 O2 Mn2 118.2(3) . . ?
Mn1 O2 Mn2 110.15(13) . . ?
C23 O3 Mn1 134.6(3) . . ?
C23 O4 Mn2 131.4(3) . . ?
C30 O5 Mn1 148.3(4) . . ?
C30 O6 Mn2 114.8(3) . . ?
C37 O7 Mn2 135.7(3) 3 . ?
C37 O8 Mn2 118.9(3) . . ?
C10 N1 C11 110.2(4) . . ?
C10 N1 C9 109.8(4) . . ?
C11 N1 C9 109.3(4) . . ?
C10 N1 Mn1 111.7(3) . . ?
C11 N1 Mn1 103.6(3) . . ?
C9 N1 Mn1 112.1(3) . . ?
C13 N2 C14 106.8(4) . . ?
C13 N2 C12 108.5(4) . . ?
C14 N2 C12 111.6(4) . . ?
C13 N2 Mn1 111.2(3) . . ?
C14 N2 Mn1 108.5(3) . . ?
C12 N2 Mn1 110.2(3) . . ?
O1 C1 C8 120.2(5) . . ?
O1 C1 C2 119.5(5) . . ?
C8 C1 C2 120.3(5) . . ?
C4 C2 C1 116.9(6) . . ?
C4 C2 C3 124.2(6) . . ?
C1 C2 C3 118.9(5) . . ?
C5 C4 C2 123.3(6) . . ?
C4 C5 C7 118.7(6) . . ?
C4 C5 C6 120.5(8) . . ?
C7 C5 C6 120.7(8) . . ?
C5 C7 C8 121.0(7) . . ?
C7 C8 C1 119.7(6) . . ?
C7 C8 C9 122.7(6) . . ?
C1 C8 C9 117.3(5) . . ?
N1 C9 C8 114.5(4) . . ?
N1 C11 C12 111.6(4) . . ?
N2 C12 C11 113.6(4) . . ?
N2 C14 C15 114.2(4) . . ?
C16 C15 C22 119.7(5) . . ?
C16 C15 C14 121.8(4) . . ?
C22 C15 C14 118.6(4) . . ?
C17 C16 C15 122.0(5) . . ?
C16 C17 C19 117.5(5) . . ?
C16 C17 C18 121.5(6) . . ?
C19 C17 C18 121.0(6) . . ?
C17 C19 C20 123.5(5) . . ?
C22 C20 C19 116.9(5) . . ?
C22 C20 C21 121.4(5) . . ?
C19 C20 C21 121.6(5) . . ?
O2 C22 C20 120.1(4) . . ?
O2 C22 C15 119.4(4) . . ?
C20 C22 C15 120.4(4) . . ?
O4 C23 O3 125.9(4) . . ?
O4 C23 C24 117.0(4) . . ?
O3 C23 C24 117.1(4) . . ?
C29 C24 C25 119.2(5) . . ?
C29 C24 C23 121.0(5) . . ?
C25 C24 C23 119.8(5) . . ?
C24 C25 C26 120.3(5) . . ?
C27 C26 C25 119.7(5) . . ?
C28 C27 C26 120.0(5) . . ?
C27 C28 C29 120.3(6) . . ?
C24 C29 C28 120.6(5) . . ?
O6 C30 O5 123.8(5) . . ?
O6 C30 C31 118.6(5) . . ?
O5 C30 C31 117.6(5) . . ?
C36 C31 C32 119.6(5) . . ?
C36 C31 C30 120.6(5) . . ?
C32 C31 C30 119.8(5) . . ?
C31 C32 C33 118.8(6) . . ?
C34 C33 C32 119.6(7) . . ?
C35 C34 C33 121.8(7) . . ?
C34 C35 C36 118.6(8) . . ?
C31 C36 C35 121.4(6) . . ?
O8 C37 O7 122.6(5) . 3 ?
O8 C37 C38 118.7(5) . . ?
O7 C37 C38 118.7(5) 3 . ?
C39 C38 C43 119.5(5) . . ?
C39 C38 C37 120.8(5) . . ?
C43 C38 C37 119.7(5) . . ?
C38 C39 C40 119.6(6) . . ?
C41 C40 C39 114.4(6) . . ?
C42 C41 C40 127.2(8) . . ?
C41 C42 C43 119.0(8) . . ?
C38 C43 C42 120.1(7) . . ?
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 Mn2 3.434(12) . ?
Mn1 Mn1 10.515(12) 1_555 ?
Mn1 Mn2 7.240(13) 1_555 ?
Mn2 Mn2 4.224(20) 1_555 ?
Mn1 O1 1.858(3) . ?
Mn1 O2 1.921(3) . ?
Mn1 O3 1.971(3) . ?
Mn1 O5 2.159(3) . ?
Mn1 N2 2.160(3) . ?
Mn1 N1 2.336(4) . ?
Mn2 O7 2.064(3) . ?
Mn2 O6 2.098(4) . ?
Mn2 O8 2.112(3) . ?
Mn2 O4 2.127(3) . ?
Mn2 O2 2.260(3) . ?
O1 C1 1.348(5) . ?
O2 C22 1.368(5) . ?
O3 C23 1.258(5) . ?
O4 C23 1.251(5) . ?
O5 C30 1.260(6) . ?
O6 C30 1.259(6) . ?
O7 C37 1.270(6) 3 ?
O8 C37 1.245(6) . ?
N1 C10 1.472(6) . ?
N1 C11 1.477(6) . ?
N1 C9 1.486(6) . ?
N2 C13 1.485(6) . ?
N2 C14 1.487(6) . ?
N2 C12 1.497(6) . ?
C1 C8 1.393(7) . ?
C1 C2 1.421(7) . ?
C2 C4 1.388(8) . ?
C2 C3 1.489(8) . ?
C4 C5 1.370(10) . ?
C5 C7 1.381(9) . ?
C5 C6 1.533(9) . ?
C7 C8 1.386(7) . ?
C8 C9 1.501(7) . ?
C11 C12 1.509(7) . ?
C14 C15 1.500(6) . ?
C15 C16 1.376(6) . ?
C15 C22 1.396(6) . ?
C16 C17 1.366(7) . ?
C17 C19 1.376(7) . ?
C17 C18 1.510(7) . ?
C19 C20 1.401(7) . ?
C20 C22 1.388(6) . ?
C20 C21 1.524(7) . ?
C23 C24 1.501(6) . ?
C24 C29 1.369(7) . ?
C24 C25 1.376(7) . ?
C25 C26 1.387(7) . ?
C26 C27 1.369(8) . ?
C27 C28 1.364(8) . ?
C28 C29 1.375(6) . ?
C30 C31 1.489(7) . ?
C31 C36 1.367(7) . ?
C31 C32 1.376(7) . ?
C32 C33 1.395(9) . ?
C33 C34 1.368(10) . ?
C34 C35 1.342(10) . ?
C35 C36 1.379(8) . ?
C37 O7 1.270(6) 3 ?
C37 C38 1.482(6) . ?
C38 C39 1.369(7) . ?
C38 C43 1.388(7) . ?
C39 C40 1.454(8) . ?
C40 C41 1.387(9) . ?
C41 C42 1.255(9) . ?
C42 C43 1.398(8) . ?
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
O2 Mn1 O1 C1 -82(10) . . . . ?
O3 Mn1 O1 C1 -34.0(3) . . . . ?
O5 Mn1 O1 C1 -131.8(3) . . . . ?
N2 Mn1 O1 C1 139.6(3) . . . . ?
N1 Mn1 O1 C1 58.9(3) . . . . ?
O1 Mn1 O2 C22 -168(80) . . . . ?
O3 Mn1 O2 C22 143.8(3) . . . . ?
O5 Mn1 O2 C22 -118.4(3) . . . . ?
N2 Mn1 O2 C22 -29.7(3) . . . . ?
N1 Mn1 O2 C22 50.9(3) . . . . ?
O1 Mn1 O2 Mn2 -15(10) . . . . ?
O3 Mn1 O2 Mn2 -63.09(15) . . . . ?
O5 Mn1 O2 Mn2 34.67(14) . . . . ?
N2 Mn1 O2 Mn2 123.35(15) . . . . ?
N1 Mn1 O2 Mn2 -155.99(14) . . . . ?
O7 Mn2 O2 C22 -60.2(4) . . . . ?
O6 Mn2 O2 C22 130.7(3) . . . . ?
O8 Mn2 O2 C22 41.4(3) . . . . ?
O4 Mn2 O2 C22 -135.3(3) . . . . ?
O7 Mn2 O2 Mn1 144.26(18) . . . . ?
O6 Mn2 O2 Mn1 -24.78(18) . . . . ?
O8 Mn2 O2 Mn1 -114.09(16) . . . . ?
O4 Mn2 O2 Mn1 69.23(16) . . . . ?
O1 Mn1 O3 C23 -162.2(5) . . . . ?
O2 Mn1 O3 C23 17.3(5) . . . . ?
O5 Mn1 O3 C23 -72.7(5) . . . . ?
N2 Mn1 O3 C23 114.8(12) . . . . ?
N1 Mn1 O3 C23 113.2(5) . . . . ?
O7 Mn2 O4 C23 -178.7(5) . . . . ?
O6 Mn2 O4 C23 75.5(5) . . . . ?
O8 Mn2 O4 C23 -51.8(10) . . . . ?
O2 Mn2 O4 C23 -37.0(5) . . . . ?
O1 Mn1 O5 C30 120.0(7) . . . . ?
O2 Mn1 O5 C30 -59.5(6) . . . . ?
O3 Mn1 O5 C30 30.4(7) . . . . ?
N2 Mn1 O5 C30 -150.4(7) . . . . ?
N1 Mn1 O5 C30 -178.9(7) . . . . ?
O7 Mn2 O6 C30 177.8(3) . . . . ?
O8 Mn2 O6 C30 76.7(3) . . . . ?
O4 Mn2 O6 C30 -92.9(3) . . . . ?
O2 Mn2 O6 C30 -9.4(4) . . . . ?
O6 Mn2 O7 C37 147.7(5) . . . 3 ?
O8 Mn2 O7 C37 -118.4(5) . . . 3 ?
O4 Mn2 O7 C37 51.1(5) . . . 3 ?
O2 Mn2 O7 C37 -21.9(6) . . . 3 ?
O7 Mn2 O8 C37 56.8(4) . . . . ?
O6 Mn2 O8 C37 163.2(3) . . . . ?
O4 Mn2 O8 C37 -69.0(8) . . . . ?
O2 Mn2 O8 C37 -83.7(3) . . . . ?
O1 Mn1 N1 C10 -130.1(4) . . . . ?
O2 Mn1 N1 C10 49.4(4) . . . . ?
O3 Mn1 N1 C10 -40.7(4) . . . . ?
O5 Mn1 N1 C10 168.4(6) . . . . ?
N2 Mn1 N1 C10 139.4(4) . . . . ?
O1 Mn1 N1 C11 111.3(3) . . . . ?
O2 Mn1 N1 C11 -69.2(3) . . . . ?
O3 Mn1 N1 C11 -159.3(3) . . . . ?
O5 Mn1 N1 C11 49.8(8) . . . . ?
N2 Mn1 N1 C11 20.8(3) . . . . ?
O1 Mn1 N1 C9 -6.4(3) . . . . ?
O2 Mn1 N1 C9 173.1(3) . . . . ?
O3 Mn1 N1 C9 82.9(3) . . . . ?
O5 Mn1 N1 C9 -68.0(8) . . . . ?
N2 Mn1 N1 C9 -96.9(3) . . . . ?
O1 Mn1 N2 C13 40.0(3) . . . . ?
O2 Mn1 N2 C13 -139.5(3) . . . . ?
O3 Mn1 N2 C13 123.1(12) . . . . ?
O5 Mn1 N2 C13 -49.5(3) . . . . ?
N1 Mn1 N2 C13 124.7(3) . . . . ?
O1 Mn1 N2 C14 157.2(3) . . . . ?
O2 Mn1 N2 C14 -22.3(3) . . . . ?
O3 Mn1 N2 C14 -119.7(12) . . . . ?
O5 Mn1 N2 C14 67.7(3) . . . . ?
N1 Mn1 N2 C14 -118.1(3) . . . . ?
O1 Mn1 N2 C12 -80.3(3) . . . . ?
O2 Mn1 N2 C12 100.2(3) . . . . ?
O3 Mn1 N2 C12 2.7(14) . . . . ?
O5 Mn1 N2 C12 -169.8(3) . . . . ?
N1 Mn1 N2 C12 4.3(3) . . . . ?
Mn1 O1 C1 C8 -64.7(5) . . . . ?
Mn1 O1 C1 C2 116.2(4) . . . . ?
O1 C1 C2 C4 178.1(5) . . . . ?
C8 C1 C2 C4 -1.0(8) . . . . ?
O1 C1 C2 C3 -1.2(8) . . . . ?
C8 C1 C2 C3 179.7(5) . . . . ?
C1 C2 C4 C5 1.0(10) . . . . ?
C3 C2 C4 C5 -179.7(7) . . . . ?
C2 C4 C5 C7 -0.2(12) . . . . ?
C2 C4 C5 C6 177.4(7) . . . . ?
C4 C5 C7 C8 -0.7(11) . . . . ?
C6 C5 C7 C8 -178.3(7) . . . . ?
C5 C7 C8 C1 0.7(9) . . . . ?
C5 C7 C8 C9 -173.1(6) . . . . ?
O1 C1 C8 C7 -178.9(5) . . . . ?
C2 C1 C8 C7 0.2(8) . . . . ?
O1 C1 C8 C9 -4.8(7) . . . . ?
C2 C1 C8 C9 174.3(5) . . . . ?
C10 N1 C9 C8 81.8(6) . . . . ?
C11 N1 C9 C8 -157.2(5) . . . . ?
Mn1 N1 C9 C8 -42.9(5) . . . . ?
C7 C8 C9 N1 -126.9(6) . . . . ?
C1 C8 C9 N1 59.1(7) . . . . ?
C10 N1 C11 C12 -162.7(4) . . . . ?
C9 N1 C11 C12 76.6(5) . . . . ?
Mn1 N1 C11 C12 -43.0(4) . . . . ?
C13 N2 C12 C11 -152.0(4) . . . . ?
C14 N2 C12 C11 90.5(5) . . . . ?
Mn1 N2 C12 C11 -30.1(5) . . . . ?
N1 C11 C12 N2 52.1(6) . . . . ?
C13 N2 C14 C15 -175.7(4) . . . . ?
C12 N2 C14 C15 -57.3(5) . . . . ?
Mn1 N2 C14 C15 64.3(4) . . . . ?
N2 C14 C15 C16 120.3(5) . . . . ?
N2 C14 C15 C22 -60.0(5) . . . . ?
C22 C15 C16 C17 -2.2(8) . . . . ?
C14 C15 C16 C17 177.4(5) . . . . ?
C15 C16 C17 C19 1.5(8) . . . . ?
C15 C16 C17 C18 -177.8(5) . . . . ?
C16 C17 C19 C20 -0.2(8) . . . . ?
C18 C17 C19 C20 179.1(5) . . . . ?
C17 C19 C20 C22 -0.3(8) . . . . ?
C17 C19 C20 C21 -177.5(5) . . . . ?
Mn1 O2 C22 C20 -136.3(4) . . . . ?
Mn2 O2 C22 C20 72.6(5) . . . . ?
Mn1 O2 C22 C15 45.7(5) . . . . ?
Mn2 O2 C22 C15 -105.5(4) . . . . ?
C19 C20 C22 O2 -178.5(4) . . . . ?
C21 C20 C22 O2 -1.3(7) . . . . ?
C19 C20 C22 C15 -0.4(7) . . . . ?
C21 C20 C22 C15 176.7(4) . . . . ?
C16 C15 C22 O2 179.7(4) . . . . ?
C14 C15 C22 O2 0.0(6) . . . . ?
C16 C15 C22 C20 1.7(7) . . . . ?
C14 C15 C22 C20 -178.0(4) . . . . ?
Mn2 O4 C23 O3 -3.2(8) . . . . ?
Mn2 O4 C23 C24 175.2(3) . . . . ?
Mn1 O3 C23 O4 20.7(8) . . . . ?
Mn1 O3 C23 C24 -157.8(3) . . . . ?
O4 C23 C24 C29 -9.4(7) . . . . ?
O3 C23 C24 C29 169.2(5) . . . . ?
O4 C23 C24 C25 169.8(5) . . . . ?
O3 C23 C24 C25 -11.6(7) . . . . ?
C29 C24 C25 C26 0.3(8) . . . . ?
C23 C24 C25 C26 -178.9(5) . . . . ?
C24 C25 C26 C27 -1.3(9) . . . . ?
C25 C26 C27 C28 1.6(9) . . . . ?
C26 C27 C28 C29 -0.9(10) . . . . ?
C25 C24 C29 C28 0.4(8) . . . . ?
C23 C24 C29 C28 179.6(5) . . . . ?
C27 C28 C29 C24 -0.1(9) . . . . ?
Mn2 O6 C30 O5 14.5(6) . . . . ?
Mn2 O6 C30 C31 -163.0(3) . . . . ?
Mn1 O5 C30 O6 27.4(9) . . . . ?
Mn1 O5 C30 C31 -155.0(5) . . . . ?
O6 C30 C31 C36 -171.5(4) . . . . ?
O5 C30 C31 C36 10.8(7) . . . . ?
O6 C30 C31 C32 8.5(6) . . . . ?
O5 C30 C31 C32 -169.2(4) . . . . ?
C36 C31 C32 C33 0.0(7) . . . . ?
C30 C31 C32 C33 180.0(5) . . . . ?
C31 C32 C33 C34 -2.1(9) . . . . ?
C32 C33 C34 C35 3.5(11) . . . . ?
C33 C34 C35 C36 -2.7(11) . . . . ?
C32 C31 C36 C35 0.8(8) . . . . ?
C30 C31 C36 C35 -179.2(5) . . . . ?
C34 C35 C36 C31 0.5(9) . . . . ?
Mn2 O8 C37 O7 -13.9(6) . . . 3 ?
Mn2 O8 C37 C38 164.4(3) . . . . ?
O8 C37 C38 C39 18.6(7) . . . . ?
O7 C37 C38 C39 -163.1(5) 3 . . . ?
O8 C37 C38 C43 -161.5(5) . . . . ?
O7 C37 C38 C43 16.8(7) 3 . . . ?
C43 C38 C39 C40 -2.6(8) . . . . ?
C37 C38 C39 C40 177.3(5) . . . . ?
C38 C39 C40 C41 3.0(9) . . . . ?
C39 C40 C41 C42 0.7(12) . . . . ?
C40 C41 C42 C43 -4.6(13) . . . . ?
C39 C38 C43 C42 -1.2(8) . . . . ?
C37 C38 C43 C42 178.8(5) . . . . ?
C41 C42 C43 C38 4.8(10) . . . . ?
