#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:11:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178804 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/58/4105824.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_4105824
loop_
_publ_author_name
'Clifton R. Hamilton'
'Regina A. Baglia'
'Alexander D. Gordon'
'Michael J. Zdilla'
_publ_section_title
;
 Synthesis of Tetranuclear, Four-Coordinate Manganese Clusters with
 "Pinned Butterfly" Geometry Formed by Metal-Mediated N-N Bond Cleavage in
 Diphenylhydrazine
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4208
_journal_page_last               4211
_journal_paper_doi               10.1021/ja110536t
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety
'[(Mn +2)4 (C12 H10 N2 -2)3 (C6 H6 N -1)2 (C4 H8 O)4]'
_chemical_formula_sum            'C64 H74 Mn4 N8 O4'
_chemical_formula_weight         1239.07
_chemical_name_systematic
;
bis(mu-3-N,N'-diphenylhydrazido)N,N'diphenylhydrazidobis(mu-phenylamido)
tetrakis(tetrahydrofuran)tetramanganese(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.509(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.781(7)
_cell_length_b                   12.040(4)
_cell_length_c                   21.765(6)
_cell_measurement_reflns_used    63858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.359
_cell_measurement_theta_min      2.379
_cell_volume                     5937(3)
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_collection       'COSMO (Bruker AXS)'
_computing_data_reduction        'SADABS (Bruker AXS)'
_computing_molecular_graphics    'SHELXL-97, XP (Sheldrick, 2008)'
_computing_publication_material  'APEX2 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX II DUO'
_diffrn_measurement_method       'phi/omega 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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25515
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.9166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 31655 Corrected reflections written to file
 Estimated minimum and maximum transmission:  0.6619  0.7465
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.2000
 Lambda/2 correction factor = 0.0015
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0451P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                5371
_reflns_number_total             6809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja110536t_si_002_2.cif
_cod_data_source_block           2
_cod_database_code               4105824
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.434335(10) 0.55291(2) 0.214395(12) 0.02111(7) Uani 1 1 d . . .
Mn2 Mn 0.450841(10) 0.31578(2) 0.286390(13) 0.02233(7) Uani 1 1 d . . .
N1 N 0.38266(6) 0.41193(12) 0.20467(8) 0.0247(3) Uani 1 1 d . . .
H1 H 0.3771(8) 0.3799(15) 0.1696(10) 0.025(5) Uiso 1 1 d . . .
N2 N 0.49608(6) 0.55348(10) 0.17762(7) 0.0211(3) Uani 1 1 d . . .
N3 N 0.48859(6) 0.43683(11) 0.15566(7) 0.0231(3) Uani 1 1 d . . .
N4 N 0.47074(6) 0.17757(11) 0.24713(7) 0.0229(3) Uani 1 1 d . . .
O1 O 0.36547(5) 0.67449(10) 0.17374(7) 0.0331(3) Uani 1 1 d . . .
O2 O 0.41958(6) 0.24865(10) 0.35606(7) 0.0373(3) Uani 1 1 d . . .
C1 C 0.32002(9) 0.6630(2) 0.10213(10) 0.0489(6) Uani 1 1 d . . .
H1A H 0.3188 0.5859 0.0856 0.059 Uiso 1 1 calc R . .
H1B H 0.3273 0.7142 0.0714 0.059 Uiso 1 1 calc R . .
C2 C 0.26329(10) 0.6916(3) 0.10186(14) 0.0781(9) Uani 1 1 d . . .
H2A H 0.2373 0.7343 0.0593 0.094 Uiso 1 1 calc R . .
H2B H 0.2424 0.6231 0.1027 0.094 Uiso 1 1 calc R . .
C3 C 0.27854(10) 0.7580(2) 0.16413(13) 0.0576(6) Uani 1 1 d . . .
H3B H 0.2594 0.7273 0.1905 0.069 Uiso 1 1 calc R . .
H3C H 0.2652 0.8356 0.1510 0.069 Uiso 1 1 calc R . .
C4 C 0.34493(9) 0.75381(17) 0.20809(11) 0.0429(5) Uani 1 1 d . . .
H4B H 0.3623 0.8280 0.2104 0.052 Uiso 1 1 calc R . .
H4C H 0.3562 0.7291 0.2562 0.052 Uiso 1 1 calc R . .
C5 C 0.3957(4) 0.1382(5) 0.3485(4) 0.052(2) Uani 0.371(7) 1 d P A 1
H5A H 0.4161 0.0849 0.3327 0.062 Uiso 0.371(7) 1 calc PR A 1
H5B H 0.3528 0.1367 0.3157 0.062 Uiso 0.371(7) 1 calc PR A 1
C5* C 0.4382(2) 0.1358(3) 0.3866(2) 0.0424(11) Uani 0.629(7) 1 d P A 2
H5*A H 0.4266 0.0798 0.3490 0.051 Uiso 0.629(7) 1 calc PR A 2
H5*B H 0.4816 0.1330 0.4163 0.051 Uiso 0.629(7) 1 calc PR A 2
C6 C 0.40958(12) 0.11364(18) 0.42761(13) 0.0599(6) Uani 1 1 d . . .
H6A H 0.3820 0.0580 0.4292 0.072 Uiso 0.371(7) 1 calc PR A 1
H6B H 0.4506 0.0874 0.4566 0.072 Uiso 0.371(7) 1 calc PR A 1
H6C H 0.3725 0.0768 0.4001 0.072 Uiso 0.629(7) 1 d PR A 2
H6D H 0.4339 0.0679 0.4671 0.072 Uiso 0.629(7) 1 d PR A 2
C7 C 0.40039(9) 0.22574(18) 0.45090(11) 0.0431(5) Uani 1 1 d . A .
H7A H 0.4246 0.2344 0.5022 0.052 Uiso 0.371(7) 1 calc PR A 1
H7B H 0.3583 0.2377 0.4376 0.052 Uiso 0.371(7) 1 calc PR A 1
H7C H 0.4346 0.2485 0.4930 0.052 Uiso 0.629(7) 1 d PR A 2
H7D H 0.3669 0.2252 0.4589 0.052 Uiso 0.629(7) 1 d PR A 2
C8 C 0.4208(3) 0.3075(5) 0.4113(3) 0.0253(13) Uani 0.371(7) 1 d P A 1
H8A H 0.3940 0.3722 0.3939 0.030 Uiso 0.371(7) 1 calc PR A 1
H8B H 0.4613 0.3346 0.4428 0.030 Uiso 0.371(7) 1 calc PR A 1
C8* C 0.3901(3) 0.3011(4) 0.3913(3) 0.0519(13) Uani 0.629(7) 1 d P A 2
H8*A H 0.3473 0.3091 0.3590 0.062 Uiso 0.629(7) 1 calc PR A 2
H8*B H 0.4070 0.3755 0.4088 0.062 Uiso 0.629(7) 1 calc PR A 2
C11 C 0.32917(7) 0.42362(14) 0.20726(9) 0.0261(4) Uani 1 1 d . . .
C12 C 0.32786(8) 0.48593(16) 0.26046(10) 0.0351(4) Uani 1 1 d . . .
H12A H 0.3629 0.5205 0.2947 0.042 Uiso 1 1 calc R . .
C13 C 0.27536(9) 0.4977(2) 0.26358(12) 0.0487(6) Uani 1 1 d . . .
H13A H 0.2751 0.5403 0.3002 0.058 Uiso 1 1 calc R . .
C14 C 0.22397(9) 0.4488(2) 0.21468(14) 0.0559(7) Uani 1 1 d . . .
H14A H 0.1884 0.4576 0.2172 0.067 Uiso 1 1 calc R . .
C15 C 0.22490(9) 0.3871(2) 0.16214(14) 0.0578(6) Uani 1 1 d . . .
H15A H 0.1897 0.3524 0.1283 0.069 Uiso 1 1 calc R . .
C16 C 0.27659(8) 0.37464(17) 0.15769(11) 0.0433(5) Uani 1 1 d . . .
H16A H 0.2762 0.3324 0.1206 0.052 Uiso 1 1 calc R . .
C21 C 0.51376(6) 0.62806(13) 0.14117(8) 0.0210(3) Uani 1 1 d . . .
C22 C 0.51558(8) 0.74135(14) 0.15587(9) 0.0297(4) Uani 1 1 d . . .
H22A H 0.5014 0.7668 0.1865 0.036 Uiso 1 1 calc R . .
C23 C 0.53779(8) 0.81730(15) 0.12629(10) 0.0378(4) Uani 1 1 d . . .
H23A H 0.5392 0.8939 0.1374 0.045 Uiso 1 1 calc R . .
C24 C 0.55789(8) 0.78244(17) 0.08068(11) 0.0385(5) Uani 1 1 d . . .
H24A H 0.5738 0.8342 0.0613 0.046 Uiso 1 1 calc R . .
C25 C 0.55433(8) 0.67098(16) 0.06395(10) 0.0352(4) Uani 1 1 d . . .
H25A H 0.5675 0.6465 0.0322 0.042 Uiso 1 1 calc R . .
C26 C 0.53185(7) 0.59396(14) 0.09276(9) 0.0265(4) Uani 1 1 d . . .
H26A H 0.5288 0.5180 0.0796 0.032 Uiso 1 1 calc R . .
C31 C 0.43587(7) 0.41398(13) 0.09588(8) 0.0223(3) Uani 1 1 d . . .
C32 C 0.39739(7) 0.49338(15) 0.04907(9) 0.0277(4) Uani 1 1 d . . .
H32A H 0.4080 0.5697 0.0556 0.033 Uiso 1 1 calc R . .
C33 C 0.34388(8) 0.46120(16) -0.00674(10) 0.0387(5) Uani 1 1 d . . .
H33A H 0.3183 0.5160 -0.0378 0.046 Uiso 1 1 calc R . .
C34 C 0.32716(8) 0.35027(17) -0.01796(11) 0.0433(5) Uani 1 1 d . . .
H34A H 0.2902 0.3293 -0.0558 0.052 Uiso 1 1 calc R . .
C35 C 0.36527(8) 0.27031(16) 0.02696(10) 0.0364(4) Uani 1 1 d . . .
H35A H 0.3545 0.1941 0.0195 0.044 Uiso 1 1 calc R . .
C36 C 0.41836(8) 0.30109(14) 0.08194(9) 0.0294(4) Uani 1 1 d . . .
H36A H 0.4442 0.2452 0.1116 0.035 Uiso 1 1 calc R . .
C41 C 0.43122(7) 0.10526(13) 0.19919(9) 0.0251(3) Uani 1 1 d . . .
C42 C 0.44485(8) 0.02760(15) 0.16078(10) 0.0338(4) Uani 1 1 d . . .
H42A H 0.4848 0.0175 0.1713 0.041 Uiso 1 1 calc R . .
C43 C 0.40104(10) -0.03435(17) 0.10789(11) 0.0468(5) Uani 1 1 d . . .
H43A H 0.4113 -0.0851 0.0820 0.056 Uiso 1 1 calc R . .
C44 C 0.34248(10) -0.02338(18) 0.09220(12) 0.0566(6) Uani 1 1 d . . .
H44A H 0.3124 -0.0636 0.0545 0.068 Uiso 1 1 calc R . .
C45 C 0.32870(9) 0.04743(17) 0.13256(13) 0.0506(6) Uani 1 1 d . . .
H45A H 0.2890 0.0526 0.1239 0.061 Uiso 1 1 calc R . .
C46 C 0.37122(8) 0.10967(15) 0.18451(11) 0.0376(4) Uani 1 1 d . . .
H46A H 0.3606 0.1571 0.2115 0.045 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'
Mn Mn 0.3368 0.7283 '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'
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
N2 Mn1 N1 121.60(5) . .
N2 Mn1 O1 118.13(5) . .
N1 Mn1 O1 98.61(6) . .
N2 Mn1 N2 91.58(5) . 2_655
N1 Mn1 N2 105.52(5) . 2_655
O1 Mn1 N2 122.62(5) . 2_655
N2 Mn1 Mn1 46.85(4) . 2_655
N1 Mn1 Mn1 124.09(4) . 2_655
O1 Mn1 Mn1 136.77(4) . 2_655
N2 Mn1 Mn1 44.74(4) 2_655 2_655
N2 Mn1 Mn2 104.08(4) . .
N1 Mn1 Mn2 41.97(4) . .
O1 Mn1 Mn2 134.92(4) . .
N2 Mn1 Mn2 67.87(4) 2_655 .
Mn1 Mn1 Mn2 83.810(12) 2_655 .
N4 Mn2 N3 124.17(5) . 2_655
N4 Mn2 N1 111.23(6) . .
N3 Mn2 N1 101.92(6) 2_655 .
N4 Mn2 O2 103.79(5) . .
N3 Mn2 O2 105.01(5) 2_655 .
N1 Mn2 O2 110.32(5) . .
N4 Mn2 Mn1 121.67(4) . .
N3 Mn2 Mn1 63.44(4) 2_655 .
N1 Mn2 Mn1 40.97(4) . .
O2 Mn2 Mn1 131.78(3) . .
C11 N1 Mn1 119.89(11) . .
C11 N1 Mn2 116.69(11) . .
Mn1 N1 Mn2 97.06(6) . .
C21 N2 N3 117.01(12) . .
C21 N2 Mn1 136.51(10) . .
N3 N2 Mn1 96.63(8) . .
C21 N2 Mn1 106.80(9) . 2_655
N3 N2 Mn1 105.18(9) . 2_655
Mn1 N2 Mn1 88.42(5) . 2_655
C31 N3 N2 114.39(12) . .
C31 N3 Mn2 123.26(11) . 2_655
N2 N3 Mn2 122.20(10) . 2_655
C41 N4 N4 115.49(12) . 2_655
C41 N4 Mn2 126.36(10) . .
N4 N4 Mn2 114.92(7) 2_655 .
C1 O1 C4 108.08(13) . .
C1 O1 Mn1 117.85(11) . .
C4 O1 Mn1 131.93(11) . .
C8 O2 C5 113.8(4) . .
C8 O2 C8* 28.5(2) . .
C5 O2 C8* 99.1(3) . .
C8 O2 C5* 102.2(3) . .
C5 O2 C5* 40.4(3) . .
C8* O2 C5* 107.4(2) . .
C8 O2 Mn2 123.4(3) . .
C5 O2 Mn2 122.8(2) . .
C8* O2 Mn2 131.59(19) . .
C5* O2 Mn2 120.03(14) . .
O1 C1 C2 105.67(16) . .
C3 C2 C1 107.02(19) . .
C2 C3 C4 106.98(17) . .
O1 C4 C3 105.99(17) . .
O2 C5 C6 100.6(4) . .
C6 C5* O2 107.2(2) . .
C5* C6 C7 104.8(2) . .
C5* C6 C5 38.3(3) . .
C7 C6 C5 101.9(3) . .
C8* C7 C6 104.1(2) . .
C8* C7 C8 26.5(2) . .
C6 C7 C8 103.4(3) . .
O2 C8 C7 106.5(4) . .
O2 C8* C7 105.8(3) . .
C12 C11 C16 117.99(16) . .
C12 C11 N1 119.84(15) . .
C16 C11 N1 122.16(16) . .
C11 C12 C13 120.29(19) . .
C14 C13 C12 121.2(2) . .
C15 C14 C13 118.89(18) . .
C14 C15 C16 121.0(2) . .
C15 C16 C11 120.6(2) . .
C22 C21 C26 118.13(15) . .
C22 C21 N2 118.51(14) . .
C26 C21 N2 123.31(15) . .
C23 C22 C21 120.84(16) . .
C24 C23 C22 120.68(17) . .
C25 C24 C23 118.83(17) . .
C24 C25 C26 121.21(17) . .
C25 C26 C21 120.20(16) . .
N3 C31 C32 125.57(15) . .
N3 C31 C36 117.36(14) . .
C32 C31 C36 117.04(15) . .
C33 C32 C31 120.50(17) . .
C34 C33 C32 121.16(18) . .
C33 C34 C35 119.12(18) . .
C36 C35 C34 120.20(18) . .
C35 C36 C31 121.93(17) . .
N4 C41 C42 124.79(15) . .
N4 C41 C46 118.79(15) . .
C42 C41 C46 116.39(16) . .
C43 C42 C41 121.11(18) . .
C42 C43 C44 120.9(2) . .
C43 C44 C45 118.75(19) . .
C46 C45 C44 121.03(19) . .
C45 C46 C41 121.56(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N2 2.0955(13) .
Mn1 N1 2.1051(15) .
Mn1 O1 2.1397(12) .
Mn1 N2 2.1719(15) 2_655
Mn1 Mn1 2.9760(10) 2_655
Mn1 Mn2 3.1861(9) .
Mn2 N4 2.0447(14) .
Mn2 N3 2.0673(14) 2_655
Mn2 N1 2.1469(15) .
Mn2 O2 2.1838(12) .
N1 C11 1.414(2) .
N2 C21 1.4102(19) .
N2 N3 1.4663(18) .
N2 Mn1 2.1719(15) 2_655
N3 C31 1.388(2) .
N3 Mn2 2.0672(14) 2_655
N4 C41 1.367(2) .
N4 N4 1.453(2) 2_655
O1 C1 1.442(2) .
O1 C4 1.459(2) .
O2 C8 1.383(6) .
O2 C5 1.441(6) .
O2 C8* 1.456(4) .
O2 C5* 1.488(3) .
C1 C2 1.500(3) .
C2 C3 1.457(3) .
C3 C4 1.511(3) .
C5 C6 1.610(7) .
C5* C6 1.429(4) .
C6 C7 1.500(3) .
C7 C8* 1.499(5) .
C7 C8 1.556(6) .
C11 C12 1.394(3) .
C11 C16 1.398(2) .
C12 C13 1.394(3) .
C13 C14 1.374(3) .
C14 C15 1.374(3) .
C15 C16 1.390(3) .
C21 C22 1.397(2) .
C21 C26 1.402(2) .
C22 C23 1.390(2) .
C23 C24 1.386(3) .
C24 C25 1.382(3) .
C25 C26 1.391(2) .
C31 C32 1.404(2) .
C31 C36 1.419(2) .
C32 C33 1.389(2) .
C33 C34 1.389(3) .
C34 C35 1.390(3) .
C35 C36 1.371(3) .
C41 C42 1.406(2) .
C41 C46 1.423(2) .
C42 C43 1.384(3) .
C43 C44 1.386(3) .
C44 C45 1.387(3) .
C45 C46 1.363(3) .
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_4
N2 Mn1 Mn2 N4 -35.44(6) . .
N1 Mn1 Mn2 N4 86.49(8) . .
O1 Mn1 Mn2 N4 124.05(7) . .
N2 Mn1 Mn2 N4 -121.35(6) 2_655 .
Mn1 Mn1 Mn2 N4 -78.01(5) 2_655 .
N2 Mn1 Mn2 N3 79.99(6) . 2_655
N1 Mn1 Mn2 N3 -158.08(7) . 2_655
O1 Mn1 Mn2 N3 -120.52(7) . 2_655
N2 Mn1 Mn2 N3 -5.92(5) 2_655 2_655
Mn1 Mn1 Mn2 N3 37.42(4) 2_655 2_655
N2 Mn1 Mn2 N1 -121.93(7) . .
O1 Mn1 Mn2 N1 37.56(8) . .
N2 Mn1 Mn2 N1 152.16(7) 2_655 .
Mn1 Mn1 Mn2 N1 -164.50(6) 2_655 .
N2 Mn1 Mn2 O2 166.64(6) . .
N1 Mn1 Mn2 O2 -71.43(8) . .
O1 Mn1 Mn2 O2 -33.87(7) . .
N2 Mn1 Mn2 O2 80.73(7) 2_655 .
Mn1 Mn1 Mn2 O2 124.07(5) 2_655 .
N2 Mn1 N1 C11 -158.50(11) . .
O1 Mn1 N1 C11 -27.73(13) . .
N2 Mn1 N1 C11 99.70(13) 2_655 .
Mn1 Mn1 N1 C11 145.10(11) 2_655 .
Mn2 Mn1 N1 C11 126.38(15) . .
N2 Mn1 N1 Mn2 75.12(8) . .
O1 Mn1 N1 Mn2 -154.12(5) . .
N2 Mn1 N1 Mn2 -26.68(6) 2_655 .
Mn1 Mn1 N1 Mn2 18.72(7) 2_655 .
N4 Mn2 N1 C11 117.07(12) . .
N3 Mn2 N1 C11 -108.67(12) 2_655 .
O2 Mn2 N1 C11 2.45(13) . .
Mn1 Mn2 N1 C11 -128.62(15) . .
N4 Mn2 N1 Mn1 -114.30(6) . .
N3 Mn2 N1 Mn1 19.95(6) 2_655 .
O2 Mn2 N1 Mn1 131.08(5) . .
N1 Mn1 N2 C21 138.01(14) . .
O1 Mn1 N2 C21 16.13(17) . .
N2 Mn1 N2 C21 -112.64(14) 2_655 .
Mn1 Mn1 N2 C21 -113.01(16) 2_655 .
Mn2 Mn1 N2 C21 179.79(14) . .
N1 Mn1 N2 N3 -3.88(11) . .
O1 Mn1 N2 N3 -125.75(9) . .
N2 Mn1 N2 N3 105.47(8) 2_655 .
Mn1 Mn1 N2 N3 105.10(9) 2_655 .
Mn2 Mn1 N2 N3 37.91(9) . .
N1 Mn1 N2 Mn1 -108.98(6) . 2_655
O1 Mn1 N2 Mn1 129.14(5) . 2_655
N2 Mn1 N2 Mn1 0.36(7) 2_655 2_655
Mn2 Mn1 N2 Mn1 -67.20(4) . 2_655
C21 N2 N3 C31 -79.07(16) . .
Mn1 N2 N3 C31 72.46(12) . .
Mn1 N2 N3 C31 162.61(10) 2_655 .
C21 N2 N3 Mn2 105.17(13) . 2_655
Mn1 N2 N3 Mn2 -103.30(9) . 2_655
Mn1 N2 N3 Mn2 -13.15(12) 2_655 2_655
N3 Mn2 N4 C41 -168.19(12) 2_655 .
N1 Mn2 N4 C41 -46.07(14) . .
O2 Mn2 N4 C41 72.55(14) . .
Mn1 Mn2 N4 C41 -90.67(13) . .
N3 Mn2 N4 N4 -9.54(15) 2_655 2_655
N1 Mn2 N4 N4 112.58(13) . 2_655
O2 Mn2 N4 N4 -128.80(12) . 2_655
Mn1 Mn2 N4 N4 67.98(14) . 2_655
N2 Mn1 O1 C1 70.59(14) . .
N1 Mn1 O1 C1 -62.40(14) . .
N2 Mn1 O1 C1 -177.12(13) 2_655 .
Mn1 Mn1 O1 C1 126.28(13) 2_655 .
Mn2 Mn1 O1 C1 -86.75(14) . .
N2 Mn1 O1 C4 -128.24(15) . .
N1 Mn1 O1 C4 98.78(16) . .
N2 Mn1 O1 C4 -15.95(17) 2_655 .
Mn1 Mn1 O1 C4 -72.55(17) 2_655 .
Mn2 Mn1 O1 C4 74.43(17) . .
N4 Mn2 O2 C8 156.4(4) . .
N3 Mn2 O2 C8 24.8(4) 2_655 .
N1 Mn2 O2 C8 -84.3(4) . .
Mn1 Mn2 O2 C8 -42.8(4) . .
N4 Mn2 O2 C5 -23.5(5) . .
N3 Mn2 O2 C5 -155.2(5) 2_655 .
N1 Mn2 O2 C5 95.7(5) . .
Mn1 Mn2 O2 C5 137.2(5) . .
N4 Mn2 O2 C8* -168.9(4) . .
N3 Mn2 O2 C8* 59.5(4) 2_655 .
N1 Mn2 O2 C8* -49.6(4) . .
Mn1 Mn2 O2 C8* -8.1(4) . .
N4 Mn2 O2 C5* 24.0(3) . .
N3 Mn2 O2 C5* -107.6(3) 2_655 .
N1 Mn2 O2 C5* 143.3(2) . .
Mn1 Mn2 O2 C5* -175.2(2) . .
C4 O1 C1 C2 -25.8(2) . .
Mn1 O1 C1 C2 139.52(17) . .
O1 C1 C2 C3 21.5(3) . .
C1 C2 C3 C4 -9.1(3) . .
C1 O1 C4 C3 20.2(2) . .
Mn1 O1 C4 C3 -142.29(15) . .
C2 C3 C4 O1 -6.4(3) . .
C8 O2 C5 C6 -25.7(6) . .
C8* O2 C5 C6 -51.3(5) . .
C5* O2 C5 C6 54.9(4) . .
Mn2 O2 C5 C6 154.2(2) . .
C8 O2 C5* C6 40.9(4) . .
C5 O2 C5* C6 -71.6(5) . .
C8* O2 C5* C6 11.9(4) . .
Mn2 O2 C5* C6 -178.2(2) . .
O2 C5* C6 C7 -27.9(4) . .
O2 C5* C6 C5 62.6(4) . .
O2 C5 C6 C5* -62.9(4) . .
O2 C5 C6 C7 36.0(5) . .
C5* C6 C7 C8* 33.2(5) . .
C5 C6 C7 C8* -6.1(5) . .
C5* C6 C7 C8 5.9(4) . .
C5 C6 C7 C8 -33.4(5) . .
C5 O2 C8 C7 5.2(5) . .
C8* O2 C8 C7 68.5(7) . .
C5* O2 C8 C7 -35.6(4) . .
Mn2 O2 C8 C7 -174.73(19) . .
C8* C7 C8 O2 -75.1(7) . .
C6 C7 C8 O2 19.5(5) . .
C8 O2 C8* C7 -74.3(8) . .
C5 O2 C8* C7 49.8(4) . .
C5* O2 C8* C7 9.2(4) . .
Mn2 O2 C8* C7 -159.15(17) . .
C6 C7 C8* O2 -25.7(5) . .
C8 C7 C8* O2 66.2(7) . .
Mn1 N1 C11 C12 -48.3(2) . .
Mn2 N1 C11 C12 68.30(19) . .
Mn1 N1 C11 C16 131.53(16) . .
Mn2 N1 C11 C16 -111.88(17) . .
C16 C11 C12 C13 0.3(3) . .
N1 C11 C12 C13 -179.84(17) . .
C11 C12 C13 C14 -0.1(3) . .
C12 C13 C14 C15 0.2(3) . .
C13 C14 C15 C16 -0.6(4) . .
C14 C15 C16 C11 0.8(3) . .
C12 C11 C16 C15 -0.7(3) . .
N1 C11 C16 C15 179.47(18) . .
N3 N2 C21 C22 173.65(14) . .
Mn1 N2 C21 C22 37.1(2) . .
Mn1 N2 C21 C22 -68.90(15) 2_655 .
N3 N2 C21 C26 -8.9(2) . .
Mn1 N2 C21 C26 -145.42(13) . .
Mn1 N2 C21 C26 108.54(14) 2_655 .
C26 C21 C22 C23 -3.5(2) . .
N2 C21 C22 C23 174.05(15) . .
C21 C22 C23 C24 0.9(3) . .
C22 C23 C24 C25 1.3(3) . .
C23 C24 C25 C26 -0.9(3) . .
C24 C25 C26 C21 -1.8(3) . .
C22 C21 C26 C25 3.9(2) . .
N2 C21 C26 C25 -173.53(15) . .
N2 N3 C31 C32 14.1(2) . .
Mn2 N3 C31 C32 -170.15(12) 2_655 .
N2 N3 C31 C36 -163.75(13) . .
Mn2 N3 C31 C36 11.96(19) 2_655 .
N3 C31 C32 C33 -175.85(16) . .
C36 C31 C32 C33 2.0(2) . .
C31 C32 C33 C34 -0.3(3) . .
C32 C33 C34 C35 -1.1(3) . .
C33 C34 C35 C36 0.6(3) . .
C34 C35 C36 C31 1.2(3) . .
N3 C31 C36 C35 175.55(15) . .
C32 C31 C36 C35 -2.5(2) . .
N4 N4 C41 C42 5.3(2) 2_655 .
Mn2 N4 C41 C42 163.82(13) . .
N4 N4 C41 C46 -172.59(15) 2_655 .
Mn2 N4 C41 C46 -14.0(2) . .
N4 C41 C42 C43 -172.98(17) . .
C46 C41 C42 C43 4.9(3) . .
C41 C42 C43 C44 -1.4(3) . .
C42 C43 C44 C45 -2.8(3) . .
C43 C44 C45 C46 3.3(3) . .
C44 C45 C46 C41 0.4(3) . .
N4 C41 C46 C45 173.58(18) . .
C42 C41 C46 C45 -4.5(3) . .
