#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:40:45 +0100 (vie 25 de mar de 2016) $
#$Revision: 179857 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/53/7015340.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_7015340
loop_
_publ_author_name
'Kar, Paramita'
'Biswas, Rituparna'
'Drew, Michael G. B.'
'Ida, Yumi'
'Ishida, Takayuki'
'Ghosh, Ashutosh'
_publ_section_title
;
 Structure and magnetic properties of an unprecedented syn-anti
 μ-nitrito-1\kO:2\kO' bridged Mn(III)-salen complex and its
 isoelectronic and isostructural formate analogue.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3295
_journal_page_last               3304
_journal_paper_doi               10.1039/c0dt01521k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C51 H45 Mn3 N6 O12'
_chemical_formula_weight         1098.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.698(10)
_cell_angle_beta                 106.301(10)
_cell_angle_gamma                104.191(11)
_cell_formula_units_Z            2
_cell_length_a                   13.8053(16)
_cell_length_b                   13.8932(18)
_cell_length_c                   14.0281(16)
_cell_measurement_reflns_used    16595
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.50
_cell_volume                     2364.7(6)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16595
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.222
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         13129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details
w=1/[σ²(Fo²)+(0.1389P)²+3.9567P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2593
_refine_ls_wR_factor_ref         0.2672
_reflns_number_gt                8315
_reflns_number_total             13129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01521k.txt
_cod_data_source_block           1
_cod_original_cell_volume        2364.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.76180(6) 0.13113(6) 0.99389(6) 0.02935(19) Uani 1 1 d . . .
Mn2 Mn 0.51427(6) -0.23384(6) 0.66784(6) 0.02835(19) Uani 1 1 d . . .
Mn3 Mn 1.12963(6) 0.51624(6) 1.28752(6) 0.02788(18) Uani 1 1 d . . .
O50 O 0.6069(3) -0.2043(3) 0.5930(3) 0.0360(8) Uani 1 1 d . . .
C49 C 0.6490(4) -0.1144(4) 0.5802(4) 0.0364(11) Uani 1 1 d . . .
C48 C 0.7288(5) -0.1063(5) 0.5344(5) 0.0435(13) Uani 1 1 d . . .
H48 H 0.7524 -0.1630 0.5175 0.052 Uiso 1 1 calc R . .
C47 C 0.7722(5) -0.0158(5) 0.5141(5) 0.0517(16) Uani 1 1 d . . .
H47 H 0.8225 -0.0138 0.4816 0.062 Uiso 1 1 calc R . .
C12 C 0.8303(4) 0.0237(4) 1.1419(4) 0.0331(11) Uani 1 1 d . . .
C13 C 0.8033(5) -0.0423(4) 1.2003(4) 0.0392(12) Uani 1 1 d . . .
H13 H 0.7332 -0.0648 1.1979 0.047 Uiso 1 1 calc R . .
C14 C 0.8792(5) -0.0737(5) 1.2607(5) 0.0444(14) Uani 1 1 d . . .
H14 H 0.8595 -0.1163 1.2989 0.053 Uiso 1 1 calc R . .
C15 C 0.9846(5) -0.0428(5) 1.2654(5) 0.0469(14) Uani 1 1 d . . .
H15 H 1.0350 -0.0636 1.3074 0.056 Uiso 1 1 calc R . .
C16 C 1.0140(5) 0.0185(5) 1.2080(5) 0.0418(13) Uani 1 1 d . . .
H16 H 1.0846 0.0385 1.2113 0.050 Uiso 1 1 calc R . .
C17 C 0.9378(4) 0.0528(4) 1.1423(4) 0.0353(11) Uani 1 1 d . . .
C18 C 0.9747(4) 0.1132(4) 1.0827(4) 0.0349(11) Uani 1 1 d . . .
H18 H 1.0469 0.1302 1.0915 0.042 Uiso 1 1 calc R . .
C20 C 0.9623(4) 0.2112(4) 0.9632(5) 0.0367(11) Uani 1 1 d . . .
H20A H 1.0180 0.1886 0.9456 0.044 Uiso 1 1 calc R . .
H20B H 0.9940 0.2840 1.0085 0.044 Uiso 1 1 calc R . .
C21 C 0.8741(4) 0.2011(5) 0.8628(4) 0.0364(11) Uani 1 1 d . . .
H21A H 0.8969 0.2575 0.8359 0.044 Uiso 1 1 calc R . .
H21B H 0.8556 0.1343 0.8089 0.044 Uiso 1 1 calc R . .
C23 C 0.7254(4) 0.2643(4) 0.8633(4) 0.0347(11) Uani 1 1 d . . .
H23 H 0.7444 0.3004 0.8197 0.042 Uiso 1 1 calc R . .
C24 C 0.6354(4) 0.2739(4) 0.8922(4) 0.0360(11) Uani 1 1 d . . .
C26 C 0.5191(6) 0.3763(6) 0.9079(6) 0.0576(18) Uani 1 1 d . . .
H26 H 0.4990 0.4341 0.9007 0.069 Uiso 1 1 calc R . .
C27 C 0.4688(6) 0.3109(8) 0.9519(6) 0.069(2) Uani 1 1 d . . .
H27 H 0.4137 0.3242 0.9725 0.082 Uiso 1 1 calc R . .
C28 C 0.4997(5) 0.2224(7) 0.9665(5) 0.0568(19) Uani 1 1 d . . .
H28 H 0.4626 0.1765 0.9930 0.068 Uiso 1 1 calc R . .
C29 C 0.5867(4) 0.2064(5) 0.9403(4) 0.0376(12) Uani 1 1 d . . .
C32 C 0.4529(4) -0.4471(4) 0.6716(4) 0.0322(10) Uani 1 1 d . . .
C33 C 0.4534(4) -0.5511(4) 0.6353(4) 0.0361(11) Uani 1 1 d . . .
H33 H 0.4980 -0.5642 0.5986 0.043 Uiso 1 1 calc R . .
C34 C 0.3905(5) -0.6329(5) 0.6526(5) 0.0434(13) Uani 1 1 d . . .
H34 H 0.3931 -0.7001 0.6281 0.052 Uiso 1 1 calc R . .
C35 C 0.3221(5) -0.6159(5) 0.7070(5) 0.0473(15) Uani 1 1 d . . .
H35 H 0.2786 -0.6720 0.7176 0.057 Uiso 1 1 calc R . .
C36 C 0.3191(5) -0.5178(5) 0.7443(5) 0.0410(13) Uani 1 1 d . . .
H36 H 0.2744 -0.5072 0.7815 0.049 Uiso 1 1 calc R . .
C37 C 0.3830(4) -0.4304(4) 0.7278(4) 0.0341(11) Uani 1 1 d . . .
C38 C 0.3762(4) -0.3285(5) 0.7707(4) 0.0353(11) Uani 1 1 d . . .
H38 H 0.3343 -0.3233 0.8119 0.042 Uiso 1 1 calc R . .
C40 C 0.4164(5) -0.1415(5) 0.8077(5) 0.0403(12) Uani 1 1 d . . .
H40A H 0.4793 -0.1020 0.8706 0.048 Uiso 1 1 calc R . .
H40B H 0.3536 -0.1516 0.8274 0.048 Uiso 1 1 calc R . .
C41 C 0.4088(5) -0.0833(5) 0.7294(5) 0.0411(13) Uani 1 1 d . . .
H41A H 0.3381 -0.1128 0.6751 0.049 Uiso 1 1 calc R . .
H41B H 0.4219 -0.0096 0.7641 0.049 Uiso 1 1 calc R . .
N42 N 0.4913(3) -0.0948(3) 0.6828(4) 0.0336(9) Uani 1 1 d . . .
C72 C 0.7165(4) -0.1002(4) 0.8728(4) 0.0354(11) Uani 1 1 d . . .
H72 H 0.7706 -0.0978 0.9314 0.042 Uiso 1 1 calc R . .
C75 C 0.3577(4) -0.3009(4) 0.4371(4) 0.0316(10) Uani 1 1 d . . .
H75 H 0.4206 -0.2637 0.4315 0.038 Uiso 1 1 calc R . .
C78 C 0.8952(4) 0.3585(4) 1.1861(4) 0.0321(10) Uani 1 1 d . . .
H78 H 0.8843 0.4167 1.2243 0.039 Uiso 1 1 calc R . .
C52 C 1.0434(4) 0.6597(4) 1.3941(4) 0.0315(10) Uani 1 1 d . . .
C53 C 0.9967(4) 0.7394(4) 1.3911(4) 0.0358(11) Uani 1 1 d . . .
H53 H 0.9648 0.7471 1.3268 0.043 Uiso 1 1 calc R . .
C54 C 0.9975(5) 0.8062(4) 1.4825(5) 0.0405(12) Uani 1 1 d . . .
H54 H 0.9652 0.8572 1.4786 0.049 Uiso 1 1 calc R . .
C55 C 1.0473(5) 0.7973(5) 1.5816(5) 0.0401(12) Uani 1 1 d . . .
H55 H 1.0492 0.8428 1.6431 0.048 Uiso 1 1 calc R . .
C56 C 1.0922(4) 0.7206(5) 1.5848(4) 0.0375(12) Uani 1 1 d . . .
H56 H 1.1249 0.7147 1.6497 0.045 Uiso 1 1 calc R . .
C57 C 1.0912(4) 0.6496(4) 1.4934(4) 0.0331(10) Uani 1 1 d . . .
C58 C 1.1332(4) 0.5657(4) 1.5026(4) 0.0339(11) Uani 1 1 d . . .
H58 H 1.1550 0.5583 1.5687 0.041 Uiso 1 1 calc R . .
C60 C 1.1852(4) 0.4145(4) 1.4435(5) 0.0348(11) Uani 1 1 d . . .
H60A H 1.1283 0.3470 1.4096 0.042 Uiso 1 1 calc R . .
H60B H 1.2153 0.4248 1.5179 0.042 Uiso 1 1 calc R . .
C61 C 1.2701(4) 0.4183(4) 1.3957(4) 0.0333(11) Uani 1 1 d . . .
H61A H 1.3342 0.4779 1.4396 0.040 Uiso 1 1 calc R . .
H61B H 1.2885 0.3546 1.3887 0.040 Uiso 1 1 calc R . .
N62 N 1.2251(3) 0.4287(3) 1.2907(3) 0.0287(8) Uani 1 1 d . . .
C63 C 1.2504(4) 0.3868(4) 1.2126(4) 0.0311(10) Uani 1 1 d . . .
H63 H 1.2954 0.3473 1.2235 0.037 Uiso 1 1 calc R . .
C64 C 1.2138(4) 0.3971(4) 1.1100(4) 0.0298(10) Uani 1 1 d . . .
C65 C 1.2409(4) 0.3387(4) 1.0315(4) 0.0347(11) Uani 1 1 d . . .
H66 H 1.2814 0.2965 1.0483 0.042 Uiso 1 1 calc R . .
C66 C 1.2094(4) 0.3419(5) 0.9296(5) 0.0379(12) Uani 1 1 d . . .
H67 H 1.2276 0.3019 0.8785 0.045 Uiso 1 1 calc R . .
C67 C 1.1494(4) 0.4070(4) 0.9055(4) 0.0342(11) Uani 1 1 d . . .
H68 H 1.1272 0.4096 0.8374 0.041 Uiso 1 1 calc R . .
C68 C 1.1229(4) 0.4674(4) 0.9812(4) 0.0335(11) Uani 1 1 d . . .
H69 H 1.0846 0.5111 0.9636 0.040 Uiso 1 1 calc R . .
C69 C 1.1533(4) 0.4636(4) 1.0858(4) 0.0296(10) Uani 1 1 d . . .
O11 O 0.7558(3) 0.0531(3) 1.0880(3) 0.0366(8) Uani 1 1 d . . .
O30 O 0.6181(3) 0.1281(3) 0.9606(3) 0.0384(9) Uani 1 1 d . . .
O31 O 0.5154(3) -0.3732(3) 0.6513(3) 0.0329(8) Uani 1 1 d . . .
O71 O 0.6535(3) -0.1889(3) 0.8161(3) 0.0401(9) Uani 1 1 d . . .
O73 O 0.7171(3) -0.0150(3) 0.8620(3) 0.0440(10) Uani 1 1 d . . .
O74 O 0.3632(3) -0.3040(3) 0.5272(3) 0.0404(9) Uani 1 1 d . . .
O76 O 0.2779(3) -0.3418(3) 0.3546(3) 0.0403(9) Uani 1 1 d . . .
O77 O 0.8119(3) 0.2840(3) 1.1253(3) 0.0364(8) Uani 1 1 d . . .
O79 O 0.9898(3) 0.3656(3) 1.2025(3) 0.0368(8) Uani 1 1 d . . .
O51 O 1.0410(3) 0.5996(3) 1.3039(3) 0.0349(8) Uani 1 1 d . . .
O70 O 1.1260(3) 0.5234(3) 1.1549(3) 0.0307(7) Uani 1 1 d . . .
N19 N 0.9161(3) 0.1463(3) 1.0174(3) 0.0306(9) Uani 1 1 d . . .
N22 N 0.7812(3) 0.2079(3) 0.8950(3) 0.0306(9) Uani 1 1 d . . .
N39 N 0.4235(3) -0.2441(4) 0.7565(4) 0.0344(9) Uani 1 1 d . . .
N59 N 1.1432(3) 0.5002(3) 1.4272(3) 0.0303(9) Uani 1 1 d . . .
C25 C 0.5985(5) 0.3570(5) 0.8747(6) 0.0483(15) Uani 1 1 d . . .
H25 H 0.6285 0.3986 0.8404 0.058 Uiso 1 1 calc R . .
C44 C 0.6199(4) -0.0238(4) 0.6095(5) 0.0387(12) Uani 1 1 d . . .
C45 C 0.6663(5) 0.0678(5) 0.5886(5) 0.0479(15) Uani 1 1 d . . .
H45 H 0.6453 0.1261 0.6070 0.057 Uiso 1 1 calc R . .
C43 C 0.5408(5) -0.0207(5) 0.6580(5) 0.0409(13) Uani 1 1 d . . .
H43 H 0.5248 0.0411 0.6724 0.049 Uiso 1 1 calc R . .
C46 C 0.7417(5) 0.0729(6) 0.5418(6) 0.0531(17) Uani 1 1 d . . .
H46 H 0.7717 0.1338 0.5288 0.064 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'
O O 0.0106 0.0060 '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'
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
O30 Mn1 O11 95.04(16) . . ?
O30 Mn1 N22 90.61(17) . . ?
O11 Mn1 N22 173.99(17) . . ?
O30 Mn1 N19 172.53(18) . . ?
O11 Mn1 N19 92.41(17) . . ?
N22 Mn1 N19 81.96(18) . . ?
O30 Mn1 O73 92.37(18) . . ?
O11 Mn1 O73 90.68(17) . . ?
N22 Mn1 O73 87.02(17) . . ?
N19 Mn1 O73 88.02(17) . . ?
O30 Mn1 O77 88.84(16) . . ?
O11 Mn1 O77 91.37(16) . . ?
N22 Mn1 O77 90.80(17) . . ?
N19 Mn1 O77 90.49(15) . . ?
O73 Mn1 O77 177.52(16) . . ?
O50 Mn2 O31 94.71(16) . . ?
O50 Mn2 N39 172.27(18) . . ?
O31 Mn2 N39 92.30(18) . . ?
O50 Mn2 N42 91.72(18) . . ?
O31 Mn2 N42 171.93(17) . . ?
N39 Mn2 N42 81.59(19) . . ?
O50 Mn2 O71 91.14(17) . . ?
O31 Mn2 O71 85.22(15) . . ?
N39 Mn2 O71 86.22(17) . . ?
N42 Mn2 O71 99.55(16) . . ?
O50 Mn2 O74 95.94(16) . . ?
O31 Mn2 O74 86.75(16) . . ?
N39 Mn2 O74 87.68(16) . . ?
N42 Mn2 O74 87.74(17) . . ?
O71 Mn2 O74 169.70(15) . . ?
O70 Mn3 O51 95.45(16) . . ?
O70 Mn3 N59 174.21(17) . . ?
O51 Mn3 N59 90.33(17) . . ?
O70 Mn3 N62 92.51(16) . . ?
O51 Mn3 N62 172.02(17) . . ?
N59 Mn3 N62 81.71(18) . . ?
O70 Mn3 O76 86.63(15) . 1_666 ?
O51 Mn3 O76 92.28(17) . 1_666 ?
N59 Mn3 O76 92.98(16) . 1_666 ?
N62 Mn3 O76 87.54(16) . 1_666 ?
O70 Mn3 O79 87.16(16) . . ?
O51 Mn3 O79 93.48(15) . . ?
N59 Mn3 O79 92.68(16) . . ?
N62 Mn3 O79 87.55(15) . . ?
O76 Mn3 O79 171.90(15) 1_666 . ?
C49 O50 Mn2 128.5(4) . . ?
O50 C49 C44 124.3(5) . . ?
O50 C49 C48 118.7(5) . . ?
C44 C49 C48 117.0(5) . . ?
C47 C48 C49 121.5(6) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C47 C46 121.1(6) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
O11 C12 C13 118.7(5) . . ?
O11 C12 C17 123.0(5) . . ?
C13 C12 C17 118.3(5) . . ?
C14 C13 C12 121.2(6) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 121.2(6) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.5(6) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C12 124.6(5) . . ?
C18 C17 C16 117.6(5) . . ?
C12 C17 C16 117.8(5) . . ?
N19 C18 C17 125.2(5) . . ?
N19 C18 H18 117.4 . . ?
C17 C18 H18 117.4 . . ?
N19 C20 C21 109.0(4) . . ?
N19 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
N19 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N22 C21 C20 105.0(4) . . ?
N22 C21 H21A 110.8 . . ?
C20 C21 H21A 110.8 . . ?
N22 C21 H21B 110.8 . . ?
C20 C21 H21B 110.8 . . ?
H21A C21 H21B 108.8 . . ?
N22 C23 C24 123.1(5) . . ?
N22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C25 C24 C29 120.4(5) . . ?
C25 C24 C23 117.0(5) . . ?
C29 C24 C23 122.6(5) . . ?
C25 C26 C27 120.4(7) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 121.2(6) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 118.9(7) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
O30 C29 C28 117.9(6) . . ?
O30 C29 C24 123.7(5) . . ?
C28 C29 C24 118.4(6) . . ?
O31 C32 C33 118.2(5) . . ?
O31 C32 C37 124.7(5) . . ?
C33 C32 C37 117.1(5) . . ?
C34 C33 C32 122.0(6) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 120.4(6) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 121.5(6) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C32 118.9(5) . . ?
C36 C37 C38 118.2(5) . . ?
C32 C37 C38 122.8(5) . . ?
N39 C38 C37 125.2(5) . . ?
N39 C38 H38 117.4 . . ?
C37 C38 H38 117.4 . . ?
N39 C40 C41 107.1(5) . . ?
N39 C40 H40A 110.3 . . ?
C41 C40 H40A 110.3 . . ?
N39 C40 H40B 110.3 . . ?
C41 C40 H40B 110.3 . . ?
H40A C40 H40B 108.6 . . ?
N42 C41 C40 107.1(4) . . ?
N42 C41 H41A 110.3 . . ?
C40 C41 H41A 110.3 . . ?
N42 C41 H41B 110.3 . . ?
C40 C41 H41B 110.3 . . ?
H41A C41 H41B 108.6 . . ?
C43 N42 C41 120.8(5) . . ?
C43 N42 Mn2 126.0(4) . . ?
C41 N42 Mn2 113.3(3) . . ?
O73 C72 O71 128.7(5) . . ?
O73 C72 H72 115.7 . . ?
O71 C72 H72 115.7 . . ?
O76 C75 O74 127.4(5) . . ?
O76 C75 H75 116.3 . . ?
O74 C75 H75 116.3 . . ?
O79 C78 O77 129.2(5) . . ?
O79 C78 H78 115.4 . . ?
O77 C78 H78 115.4 . . ?
O51 C52 C53 118.0(5) . . ?
O51 C52 C57 123.9(5) . . ?
C53 C52 C57 118.1(5) . . ?
C54 C53 C52 121.1(5) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 120.5(5) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 118.5(5) . . ?
C56 C55 H55 120.8 . . ?
C54 C55 H55 120.8 . . ?
C55 C56 C57 122.8(5) . . ?
C55 C56 H56 118.6 . . ?
C57 C56 H56 118.6 . . ?
C56 C57 C52 118.9(5) . . ?
C56 C57 C58 119.3(5) . . ?
C52 C57 C58 121.7(5) . . ?
N59 C58 C57 125.6(5) . . ?
N59 C58 H58 117.2 . . ?
C57 C58 H58 117.2 . . ?
N59 C60 C61 106.7(4) . . ?
N59 C60 H60A 110.4 . . ?
C61 C60 H60A 110.4 . . ?
N59 C60 H60B 110.4 . . ?
C61 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
N62 C61 C60 106.7(4) . . ?
N62 C61 H61A 110.4 . . ?
C60 C61 H61A 110.4 . . ?
N62 C61 H61B 110.4 . . ?
C60 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
C63 N62 C61 121.4(4) . . ?
C63 N62 Mn3 125.5(3) . . ?
C61 N62 Mn3 113.0(3) . . ?
N62 C63 C64 124.6(5) . . ?
N62 C63 H63 117.7 . . ?
C64 C63 H63 117.7 . . ?
C65 C64 C69 119.5(5) . . ?
C65 C64 C63 117.2(5) . . ?
C69 C64 C63 123.3(5) . . ?
C66 C65 C64 122.3(5) . . ?
C66 C65 H66 118.8 . . ?
C64 C65 H66 118.8 . . ?
C65 C66 C67 118.3(5) . . ?
C65 C66 H67 120.9 . . ?
C67 C66 H67 120.9 . . ?
C68 C67 C66 121.2(5) . . ?
C68 C67 H68 119.4 . . ?
C66 C67 H68 119.4 . . ?
C67 C68 C69 121.0(5) . . ?
C67 C68 H69 119.5 . . ?
C69 C68 H69 119.5 . . ?
O70 C69 C64 124.0(5) . . ?
O70 C69 C68 118.3(4) . . ?
C64 C69 C68 117.7(5) . . ?
C12 O11 Mn1 129.4(4) . . ?
C29 O30 Mn1 123.1(3) . . ?
C32 O31 Mn2 127.5(3) . . ?
C72 O71 Mn2 128.6(4) . . ?
C72 O73 Mn1 124.1(4) . . ?
C75 O74 Mn2 123.8(3) . . ?
C75 O76 Mn3 136.7(3) . 1_444 ?
C78 O77 Mn1 139.5(4) . . ?
C78 O79 Mn3 124.7(3) . . ?
C52 O51 Mn3 126.5(3) . . ?
C69 O70 Mn3 127.9(3) . . ?
C18 N19 C20 121.1(4) . . ?
C18 N19 Mn1 125.1(4) . . ?
C20 N19 Mn1 113.3(3) . . ?
C23 N22 C21 120.8(5) . . ?
C23 N22 Mn1 125.9(4) . . ?
C21 N22 Mn1 113.1(3) . . ?
C38 N39 C40 121.6(5) . . ?
C38 N39 Mn2 125.7(4) . . ?
C40 N39 Mn2 112.7(4) . . ?
C58 N59 C60 121.9(4) . . ?
C58 N59 Mn3 124.5(4) . . ?
C60 N59 Mn3 112.8(3) . . ?
C26 C25 C24 120.4(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C45 C44 C49 120.2(6) . . ?
C45 C44 C43 117.0(6) . . ?
C49 C44 C43 122.8(5) . . ?
C46 C45 C44 121.7(7) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
N42 C43 C44 125.8(5) . . ?
N42 C43 H43 117.1 . . ?
C44 C43 H43 117.1 . . ?
C45 C46 C47 118.5(6) . . ?
C45 C46 H46 120.8 . . ?
C47 C46 H46 120.8 . . ?
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 O30 1.894(4) . ?
Mn1 O11 1.902(4) . ?
Mn1 N22 1.975(4) . ?
Mn1 N19 2.010(4) . ?
Mn1 O73 2.212(4) . ?
Mn1 O77 2.257(4) . ?
Mn2 O50 1.899(4) . ?
Mn2 O31 1.900(4) . ?
Mn2 N39 2.001(5) . ?
Mn2 N42 2.005(4) . ?
Mn2 O71 2.228(4) . ?
Mn2 O74 2.230(4) . ?
Mn3 O70 1.874(4) . ?
Mn3 O51 1.901(4) . ?
Mn3 N59 1.987(4) . ?
Mn3 N62 2.000(4) . ?
Mn3 O76 2.242(4) 1_666 ?
Mn3 O79 2.252(4) . ?
O50 C49 1.319(7) . ?
C49 C44 1.417(8) . ?
C49 C48 1.419(8) . ?
C48 C47 1.384(9) . ?
C48 H48 0.9300 . ?
C47 C46 1.403(10) . ?
C47 H47 0.9300 . ?
C12 O11 1.309(6) . ?
C12 C13 1.417(8) . ?
C12 C17 1.437(8) . ?
C13 C14 1.382(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.446(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.423(8) . ?
C18 N19 1.293(7) . ?
C18 H18 0.9300 . ?
C20 N19 1.455(7) . ?
C20 C21 1.532(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N22 1.491(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 N22 1.294(7) . ?
C23 C24 1.436(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.416(8) . ?
C24 C29 1.426(8) . ?
C26 C25 1.365(10) . ?
C26 C27 1.372(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.437(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.402(8) . ?
C28 H28 0.9300 . ?
C29 O30 1.327(7) . ?
C32 O31 1.312(6) . ?
C32 C33 1.417(8) . ?
C32 C37 1.434(8) . ?
C33 C34 1.367(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.399(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.354(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.423(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.438(8) . ?
C38 N39 1.285(7) . ?
C38 H38 0.9300 . ?
C40 N39 1.477(7) . ?
C40 C41 1.506(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 N42 1.486(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
N42 C43 1.267(7) . ?
C72 O73 1.226(7) . ?
C72 O71 1.237(6) . ?
C72 H72 0.9300 . ?
C75 O76 1.241(6) . ?
C75 O74 1.257(7) . ?
C75 H75 0.9300 . ?
C78 O79 1.235(6) . ?
C78 O77 1.253(6) . ?
C78 H78 0.9300 . ?
C52 O51 1.328(6) . ?
C52 C53 1.413(7) . ?
C52 C57 1.420(8) . ?
C53 C54 1.389(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.417(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.360(8) . ?
C55 H55 0.9300 . ?
C56 C57 1.414(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.440(8) . ?
C58 N59 1.287(7) . ?
C58 H58 0.9300 . ?
C60 N59 1.482(6) . ?
C60 C61 1.501(8) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 N62 1.486(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
N62 C63 1.294(7) . ?
C63 C64 1.439(7) . ?
C63 H63 0.9300 . ?
C64 C65 1.403(7) . ?
C64 C69 1.426(7) . ?
C65 C66 1.386(8) . ?
C65 H66 0.9300 . ?
C66 C67 1.406(8) . ?
C66 H67 0.9300 . ?
C67 C68 1.382(8) . ?
C67 H68 0.9300 . ?
C68 C69 1.427(7) . ?
C68 H69 0.9300 . ?
C69 O70 1.323(6) . ?
O76 Mn3 2.242(4) 1_444 ?
C25 H25 0.9300 . ?
C44 C45 1.413(8) . ?
C44 C43 1.443(9) . ?
C45 C46 1.374(10) . ?
C45 H45 0.9300 . ?
C43 H43 0.9300 . ?
C46 H46 0.9300 . ?
