#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:17:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179783 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/79/7007913.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_7007913
loop_
_publ_author_name
'Milios, Constantinos J.'
'Kyritsis, Panayotis'
'Raptopoulou, Catherine P.'
'Terzis, Aris'
'Vicente, Ramon'
'Escuer, Albert'
'Perlepes, Spyros P.'
_publ_section_title
;
 Di-2-pyridyl ketone oxime [(py)2CNOH] in manganese carboxylate
 chemistry: mononuclear, dinuclear and tetranuclear complexes, and
 partial transformation of (py)2CNOH to the gem-diolate(2-) derivative
 of di-2-pyridyl ketone leading to the formation of NO3-.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              501
_journal_page_last               511
_journal_paper_doi               10.1039/b412355g
_journal_year                    2005
_chemical_formula_sum            'C60 H45 Br2 Mn4 N11 O10'
_chemical_formula_weight         1459.65
_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                102.08(2)
_cell_angle_beta                 99.75(2)
_cell_angle_gamma                105.42(2)
_cell_formula_units_Z            2
_cell_length_a                   13.735(7)
_cell_length_b                   12.824(6)
_cell_length_c                   19.091(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      5.1
_cell_volume                     3078(3)
_computing_cell_refinement
'Program LEAST (UCLA Crystal.package, C.E.Strouse 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystal.package, C.E.Strouse 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystal.package, C.E.Strouse 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       'theta-2theta 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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9997
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.166
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      1.56
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         9664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0478
_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)+(0.0484P)²+6.8180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                7420
_reflns_number_total             9664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412355g.txt
_cod_data_source_block           pekm593
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007913
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 0.36805(5) 0.46431(5) 0.00121(4) 0.03138(17) Uani 1 1 d . . .
Mn2 Mn 0.24966(5) 0.60240(6) -0.10446(4) 0.03813(18) Uani 1 1 d . . .
Br1 Br 0.25439(6) 0.65945(7) -0.22356(4) 0.0786(2) Uani 1 1 d . . .
O1 O 0.2933(2) 0.5464(3) 0.05326(17) 0.0414(8) Uani 1 1 d . . .
N1 N 0.1177(3) 0.6703(3) -0.0756(2) 0.0432(10) Uani 1 1 d . . .
N2 N 0.2260(3) 0.5813(3) 0.0090(2) 0.0383(9) Uani 1 1 d . . .
O11 O 0.6103(2) 0.4378(2) 0.06277(16) 0.0328(7) Uani 1 1 d . . .
O12 O 0.4603(2) 0.3843(3) -0.02700(16) 0.0351(7) Uani 1 1 d . . .
N11 N 0.3802(3) 0.3902(3) 0.0857(2) 0.0348(8) Uani 1 1 d . . .
N12 N 0.6254(3) 0.2308(3) 0.0242(2) 0.0415(9) Uani 1 1 d . . .
O21 O 0.2368(3) 0.3462(3) -0.07095(19) 0.0469(8) Uani 1 1 d . . .
O22 O 0.1725(3) 0.4283(3) -0.1515(2) 0.0525(9) Uani 1 1 d . . .
C1 C 0.0564(4) 0.7055(4) -0.1216(3) 0.0515(13) Uani 1 1 d . . .
H1 H 0.0679 0.7044 -0.1684 0.058(8) Uiso 1 1 calc R . .
C2 C -0.0229(4) 0.7431(5) -0.1020(4) 0.0612(15) Uani 1 1 d . . .
H2 H -0.0630 0.7685 -0.1348 0.058(8) Uiso 1 1 calc R . .
C3 C -0.0422(4) 0.7430(5) -0.0344(4) 0.0640(16) Uani 1 1 d . . .
H3 H -0.0960 0.7671 -0.0205 0.058(8) Uiso 1 1 calc R . .
C4 C 0.0206(4) 0.7059(5) 0.0134(3) 0.0554(14) Uani 1 1 d . . .
H4 H 0.0094 0.7051 0.0600 0.058(8) Uiso 1 1 calc R . .
C5 C 0.0991(4) 0.6706(4) -0.0086(3) 0.0399(11) Uani 1 1 d . . .
C6 C 0.1681(3) 0.6304(4) 0.0404(3) 0.0387(11) Uani 1 1 d . . .
C7 C 0.1706(4) 0.6500(4) 0.1202(3) 0.0394(11) Uani 1 1 d . . .
C8 C 0.1386(5) 0.5636(5) 0.1509(3) 0.0632(16) Uani 1 1 d . . .
H8 H 0.1115 0.4901 0.1215 0.110(13) Uiso 1 1 calc R . .
C9 C 0.1465(6) 0.5860(6) 0.2256(4) 0.085(2) Uani 1 1 d . . .
H9 H 0.1273 0.5281 0.2478 0.110(13) Uiso 1 1 calc R . .
C10 C 0.1828(6) 0.6938(7) 0.2659(4) 0.080(2) Uani 1 1 d . . .
H10 H 0.1874 0.7118 0.3163 0.110(13) Uiso 1 1 calc R . .
C11 C 0.2128(6) 0.7764(6) 0.2319(4) 0.084(2) Uani 1 1 d . . .
H11 H 0.2393 0.8504 0.2605 0.110(13) Uiso 1 1 calc R . .
N3 N 0.2061(4) 0.7561(4) 0.1590(3) 0.0648(13) Uani 1 1 d . . .
C21 C 0.3245(4) 0.3888(4) 0.1376(3) 0.0478(12) Uani 1 1 d . . .
H21 H 0.2735 0.4240 0.1359 0.049(7) Uiso 1 1 calc R . .
C22 C 0.3403(4) 0.3377(5) 0.1923(3) 0.0539(14) Uani 1 1 d . . .
H22 H 0.3002 0.3371 0.2270 0.049(7) Uiso 1 1 calc R . .
C23 C 0.4168(4) 0.2872(5) 0.1953(3) 0.0541(14) Uani 1 1 d . . .
H23 H 0.4299 0.2534 0.2329 0.049(7) Uiso 1 1 calc R . .
C24 C 0.4740(4) 0.2863(4) 0.1427(3) 0.0461(12) Uani 1 1 d . . .
H24 H 0.5252 0.2512 0.1438 0.049(7) Uiso 1 1 calc R . .
C25 C 0.4538(3) 0.3388(4) 0.0879(2) 0.0351(10) Uani 1 1 d . . .
C26 C 0.5153(3) 0.3520(4) 0.0284(2) 0.0323(9) Uani 1 1 d . . .
C27 C 0.5347(4) 0.2414(4) -0.0050(2) 0.0368(10) Uani 1 1 d . . .
C28 C 0.4598(4) 0.1588(4) -0.0608(3) 0.0480(12) Uani 1 1 d . . .
H28 H 0.3965 0.1683 -0.0791 0.064(8) Uiso 1 1 calc R . .
C29 C 0.4814(5) 0.0602(5) -0.0890(3) 0.0603(15) Uani 1 1 d . . .
H29 H 0.4332 0.0030 -0.1272 0.064(8) Uiso 1 1 calc R . .
C30 C 0.5753(5) 0.0493(5) -0.0594(3) 0.0582(15) Uani 1 1 d . . .
H30 H 0.5914 -0.0158 -0.0772 0.064(8) Uiso 1 1 calc R . .
C31 C 0.6446(4) 0.1348(4) -0.0037(3) 0.0514(13) Uani 1 1 d . . .
H31 H 0.7079 0.1266 0.0160 0.064(8) Uiso 1 1 calc R . .
C41 C 0.1779(4) 0.3438(4) -0.1303(3) 0.0424(11) Uani 1 1 d . . .
C42 C 0.1114(4) 0.2300(4) -0.1787(3) 0.0449(12) Uani 1 1 d . . .
C43 C 0.1093(5) 0.1350(5) -0.1544(3) 0.0585(14) Uani 1 1 d . . .
H43 H 0.1491 0.1412 -0.1083 0.083(9) Uiso 1 1 calc R . .
C44 C 0.0473(6) 0.0303(5) -0.1997(4) 0.0750(19) Uani 1 1 d . . .
H44 H 0.0456 -0.0335 -0.1834 0.083(9) Uiso 1 1 calc R . .
C45 C -0.0114(5) 0.0198(6) -0.2680(4) 0.0736(19) Uani 1 1 d . . .
H45 H -0.0537 -0.0505 -0.2974 0.083(9) Uiso 1 1 calc R . .
C46 C -0.0071(5) 0.1142(6) -0.2926(3) 0.0713(18) Uani 1 1 d . . .
H46 H -0.0447 0.1075 -0.3395 0.083(9) Uiso 1 1 calc R . .
C47 C 0.0531(4) 0.2188(5) -0.2474(3) 0.0598(15) Uani 1 1 d . . .
H47 H 0.0543 0.2824 -0.2638 0.083(9) Uiso 1 1 calc R . .
Mn3 Mn 0.13078(6) 1.06674(6) -0.47869(4) 0.03810(18) Uani 1 1 d . . .
Mn4 Mn 0.18200(6) 1.28286(6) -0.56230(4) 0.0437(2) Uani 1 1 d . . .
Br2 Br 0.12674(5) 1.32370(6) -0.68682(3) 0.06614(19) Uani 1 1 d . . .
O31 O 0.2207(3) 1.2035(3) -0.41436(19) 0.0548(9) Uani 1 1 d . . .
N31 N 0.3166(4) 1.4474(4) -0.5098(3) 0.0574(12) Uani 1 1 d . . .
N32 N 0.2559(3) 1.2877(3) -0.4454(2) 0.0476(10) Uani 1 1 d . . .
O41 O -0.0704(2) 0.8618(2) -0.45226(17) 0.0371(7) Uani 1 1 d . . .
O42 O 0.0425(3) 0.9164(2) -0.52260(17) 0.0407(7) Uani 1 1 d . . .
N41 N 0.1644(3) 1.0013(3) -0.3923(2) 0.0452(10) Uani 1 1 d . . .
N42 N -0.0745(3) 0.6498(3) -0.5033(2) 0.0509(11) Uani 1 1 d . . .
O51 O 0.2431(3) 1.0419(3) -0.5370(2) 0.0578(10) Uani 1 1 d . . .
O52 O 0.2674(3) 1.1732(3) -0.5990(2) 0.0585(10) Uani 1 1 d . . .
C51 C 0.3442(6) 1.5292(5) -0.5425(4) 0.0749(19) Uani 1 1 d . . .
H51 H 0.3070 1.5201 -0.5900 0.092(12) Uiso 1 1 calc R . .
C52 C 0.4263(7) 1.6276(6) -0.5086(5) 0.098(3) Uani 1 1 d . . .
H52 H 0.4434 1.6835 -0.5327 0.092(12) Uiso 1 1 calc R . .
C53 C 0.4808(7) 1.6398(6) -0.4395(5) 0.108(3) Uani 1 1 d . . .
H53 H 0.5368 1.7041 -0.4159 0.092(12) Uiso 1 1 calc R . .
C54 C 0.4531(6) 1.5566(5) -0.4044(4) 0.082(2) Uani 1 1 d . . .
H54 H 0.4894 1.5648 -0.3567 0.092(12) Uiso 1 1 calc R . .
C55 C 0.3708(4) 1.4609(4) -0.4410(3) 0.0565(14) Uani 1 1 d . . .
C56 C 0.3366(4) 1.3691(4) -0.4055(3) 0.0496(13) Uani 1 1 d . . .
C57 C 0.3936(4) 1.3677(4) -0.3325(3) 0.0473(12) Uani 1 1 d . . .
C58 C 0.3505(5) 1.3776(6) -0.2723(3) 0.0686(17) Uani 1 1 d . . .
H58 H 0.2870 1.3914 -0.2749 0.097(12) Uiso 1 1 calc R . .
C59 C 0.4046(6) 1.3663(6) -0.2082(3) 0.0755(19) Uani 1 1 d . . .
H59 H 0.3773 1.3720 -0.1667 0.097(12) Uiso 1 1 calc R . .
C60 C 0.4966(6) 1.3471(5) -0.2050(4) 0.0701(17) Uani 1 1 d . . .
H60 H 0.5332 1.3379 -0.1623 0.097(12) Uiso 1 1 calc R . .
C61 C 0.5342(6) 1.3417(7) -0.2669(4) 0.0771(19) Uani 1 1 d . . .
H61 H 0.5986 1.3302 -0.2645 0.097(12) Uiso 1 1 calc R . .
N33 N 0.4853(4) 1.3516(5) -0.3305(3) 0.0685(14) Uani 1 1 d . . .
C71 C 0.2356(4) 1.0543(5) -0.3282(3) 0.0596(15) Uani 1 1 d . . .
H71 H 0.2732 1.1295 -0.3198 0.079(10) Uiso 1 1 calc R . .
C72 C 0.2541(5) 1.0001(6) -0.2748(4) 0.0730(18) Uani 1 1 d . . .
H72 H 0.3038 1.0380 -0.2309 0.079(10) Uiso 1 1 calc R . .
C73 C 0.1982(5) 0.8896(6) -0.2874(4) 0.0703(18) Uani 1 1 d . . .
H73 H 0.2108 0.8514 -0.2522 0.079(10) Uiso 1 1 calc R . .
C74 C 0.1239(5) 0.8351(5) -0.3517(3) 0.0564(14) Uani 1 1 d . . .
H74 H 0.0853 0.7603 -0.3600 0.079(10) Uiso 1 1 calc R . .
C75 C 0.1066(4) 0.8922(4) -0.4043(3) 0.0418(11) Uani 1 1 d . . .
C76 C 0.0208(4) 0.8495(4) -0.4739(3) 0.0404(11) Uani 1 1 d . . .
C77 C 0.0023(4) 0.7269(4) -0.5155(3) 0.0479(12) Uani 1 1 d . . .
C78 C 0.0626(7) 0.7007(5) -0.5624(4) 0.093(3) Uani 1 1 d . . .
H78 H 0.1193 0.7557 -0.5668 0.099(12) Uiso 1 1 calc R . .
C79 C 0.0375(9) 0.5917(6) -0.6026(5) 0.125(4) Uani 1 1 d . . .
H79 H 0.0771 0.5720 -0.6350 0.099(12) Uiso 1 1 calc R . .
C80 C -0.0452(7) 0.5117(6) -0.5953(4) 0.089(2) Uani 1 1 d . . .
H80 H -0.0655 0.4383 -0.6246 0.099(12) Uiso 1 1 calc R . .
C81 C -0.0979(5) 0.5424(4) -0.5437(4) 0.0690(18) Uani 1 1 d . . .
H81 H -0.1517 0.4874 -0.5362 0.099(12) Uiso 1 1 calc R . .
C91 C 0.2829(4) 1.0895(4) -0.5814(3) 0.0465(12) Uani 1 1 d . . .
C92 C 0.3570(4) 1.0410(4) -0.6151(3) 0.0565(14) Uani 1 1 d . . .
C93 C 0.3866(7) 1.0724(6) -0.6753(5) 0.098(3) Uani 1 1 d . . .
H93 H 0.3617 1.1244 -0.6938 0.155(18) Uiso 1 1 calc R . .
C94 C 0.4541(9) 1.0258(8) -0.7082(7) 0.135(4) Uani 1 1 d . . .
H94 H 0.4733 1.0453 -0.7493 0.155(18) Uiso 1 1 calc R . .
C95 C 0.4920(9) 0.9512(10) -0.6796(8) 0.147(5) Uani 1 1 d . . .
H95 H 0.5385 0.9220 -0.7009 0.155(18) Uiso 1 1 calc R . .
C96 C 0.4630(7) 0.9182(8) -0.6202(6) 0.112(3) Uani 1 1 d . . .
H96 H 0.4889 0.8666 -0.6020 0.155(18) Uiso 1 1 calc R . .
C97 C 0.3949(5) 0.9625(6) -0.5874(4) 0.0778(19) Uani 1 1 d . . .
H97 H 0.3745 0.9405 -0.5474 0.155(18) Uiso 1 1 calc R . .
N51 N 0.2032(12) 0.0632(12) 0.0159(8) 0.195(6) Uani 1 1 d . . .
C101 C 0.1895(9) 0.0380(10) 0.0689(8) 0.120(4) Uani 1 1 d . . .
C102 C 0.1791(11) 0.0084(10) 0.1332(8) 0.152(5) 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 0.0033 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'
Br Br -0.2901 2.4595 '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 O12 165.86(13) . . ?
O1 Mn1 O11 93.00(13) . 2_665 ?
O12 Mn1 O11 96.65(12) . 2_665 ?
O1 Mn1 N11 86.77(14) . . ?
O12 Mn1 N11 81.26(13) . . ?
O11 Mn1 N11 165.16(14) 2_665 . ?
O1 Mn1 O21 94.95(15) . . ?
O12 Mn1 O21 94.44(14) . . ?
O11 Mn1 O21 95.21(13) 2_665 . ?
N11 Mn1 O21 99.59(14) . . ?
O1 Mn1 O12 100.09(13) . 2_665 ?
O12 Mn1 O12 76.10(13) . 2_665 ?
O11 Mn1 O12 60.04(11) 2_665 2_665 ?
N11 Mn1 O12 105.37(13) . 2_665 ?
O21 Mn1 O12 151.42(12) . 2_665 ?
O22 Mn2 O11 88.70(13) . 2_665 ?
O22 Mn2 N2 89.61(14) . . ?
O11 Mn2 N2 79.14(12) 2_665 . ?
O22 Mn2 N1 103.06(15) . . ?
O11 Mn2 N1 146.59(13) 2_665 . ?
N2 Mn2 N1 69.92(14) . . ?
O22 Mn2 N12 158.65(14) . 2_665 ?
O11 Mn2 N12 71.63(12) 2_665 2_665 ?
N2 Mn2 N12 78.84(14) . 2_665 ?
N1 Mn2 N12 89.87(14) . 2_665 ?
O22 Mn2 Br1 97.88(11) . . ?
O11 Mn2 Br1 111.83(8) 2_665 . ?
N2 Mn2 Br1 166.71(10) . . ?
N1 Mn2 Br1 97.58(10) . . ?
N12 Mn2 Br1 97.14(10) 2_665 . ?
N2 O1 Mn1 114.0(2) . . ?
C1 N1 C5 118.1(4) . . ?
C1 N1 Mn2 124.7(4) . . ?
C5 N1 Mn2 117.2(3) . . ?
C6 N2 O1 116.8(4) . . ?
C6 N2 Mn2 119.4(3) . . ?
O1 N2 Mn2 121.2(3) . . ?
C26 O11 Mn1 106.9(2) . 2_665 ?
C26 O11 Mn2 120.8(2) . 2_665 ?
Mn1 O11 Mn2 112.75(14) 2_665 2_665 ?
C26 O12 Mn1 116.4(2) . . ?
C26 O12 Mn1 81.9(2) . 2_665 ?
Mn1 O12 Mn1 103.90(13) . 2_665 ?
C25 N11 C21 118.7(4) . . ?
C25 N11 Mn1 113.7(3) . . ?
C21 N11 Mn1 127.6(3) . . ?
C27 N12 C31 117.7(4) . . ?
C27 N12 Mn2 115.6(3) . 2_665 ?
C31 N12 Mn2 125.6(3) . 2_665 ?
C41 O21 Mn1 134.2(3) . . ?
C41 O22 Mn2 132.4(3) . . ?
N1 C1 C2 122.2(5) . . ?
C3 C2 C1 119.7(5) . . ?
C2 C3 C4 118.3(5) . . ?
C5 C4 C3 119.7(6) . . ?
N1 C5 C4 122.0(5) . . ?
N1 C5 C6 116.4(4) . . ?
C4 C5 C6 121.6(5) . . ?
N2 C6 C5 115.2(4) . . ?
N2 C6 C7 123.7(4) . . ?
C5 C6 C7 121.0(4) . . ?
N3 C7 C8 122.7(5) . . ?
N3 C7 C6 115.4(4) . . ?
C8 C7 C6 121.9(5) . . ?
C7 C8 C9 119.6(6) . . ?
C10 C9 C8 118.3(6) . . ?
C9 C10 C11 119.3(6) . . ?
N3 C11 C10 123.3(6) . . ?
C7 N3 C11 116.8(5) . . ?
N11 C21 C22 122.5(5) . . ?
C21 C22 C23 118.6(5) . . ?
C22 C23 C24 120.2(5) . . ?
C23 C24 C25 118.6(5) . . ?
N11 C25 C24 121.3(4) . . ?
N11 C25 C26 113.5(4) . . ?
C24 C25 C26 125.0(4) . . ?
O12 C26 O11 109.1(3) . . ?
O12 C26 C25 109.6(3) . . ?
O11 C26 C25 107.0(3) . . ?
O12 C26 C27 109.7(4) . . ?
O11 C26 C27 110.6(3) . . ?
C25 C26 C27 110.9(3) . . ?
N12 C27 C28 123.3(4) . . ?
N12 C27 C26 116.2(4) . . ?
C28 C27 C26 120.5(4) . . ?
C27 C28 C29 118.1(5) . . ?
C30 C29 C28 118.8(5) . . ?
C31 C30 C29 119.2(5) . . ?
N12 C31 C30 122.9(5) . . ?
O22 C41 O21 124.8(5) . . ?
O22 C41 C42 118.5(5) . . ?
O21 C41 C42 116.7(4) . . ?
C47 C42 C43 119.4(5) . . ?
C47 C42 C41 120.5(5) . . ?
C43 C42 C41 120.1(5) . . ?
C42 C43 C44 119.4(6) . . ?
C45 C44 C43 120.9(6) . . ?
C44 C45 C46 119.4(6) . . ?
C45 C46 C47 120.0(6) . . ?
C42 C47 C46 120.8(6) . . ?
O31 Mn3 O42 166.09(14) . . ?
O31 Mn3 O41 93.96(14) . 2_574 ?
O42 Mn3 O41 98.47(14) . 2_574 ?
O31 Mn3 N41 84.70(16) . . ?
O42 Mn3 N41 81.65(15) . . ?
O41 Mn3 N41 164.50(16) 2_574 . ?
O31 Mn3 O51 93.39(17) . . ?
O42 Mn3 O51 92.13(15) . . ?
O41 Mn3 O51 93.32(14) 2_574 . ?
N41 Mn3 O51 102.17(16) . . ?
O31 Mn3 O42 103.36(15) . 2_574 ?
O42 Mn3 O42 77.48(14) . 2_574 ?
O41 Mn3 O42 61.30(12) 2_574 2_574 ?
N41 Mn3 O42 103.92(14) . 2_574 ?
O51 Mn3 O42 150.06(14) . 2_574 ?
O52 Mn4 O41 87.64(13) . 2_574 ?
O52 Mn4 N32 87.17(16) . . ?
O41 Mn4 N32 79.86(13) 2_574 . ?
O52 Mn4 N31 99.85(17) . . ?
O41 Mn4 N31 148.49(15) 2_574 . ?
N32 Mn4 N31 70.09(16) . . ?
O52 Mn4 N42 157.49(15) . 2_574 ?
O41 Mn4 N42 73.05(13) 2_574 2_574 ?
N32 Mn4 N42 78.30(17) . 2_574 ?
N31 Mn4 N42 91.33(17) . 2_574 ?
O52 Mn4 Br2 96.73(11) . . ?
O41 Mn4 Br2 112.78(9) 2_574 . ?
N32 Mn4 Br2 166.83(11) . . ?
N31 Mn4 Br2 96.81(12) . . ?
N42 Mn4 Br2 101.30(12) 2_574 . ?
N32 O31 Mn3 116.7(3) . . ?
C51 N31 C55 118.4(5) . . ?
C51 N31 Mn4 124.7(4) . . ?
C55 N31 Mn4 116.9(3) . . ?
C56 N32 O31 116.0(4) . . ?
C56 N32 Mn4 121.8(3) . . ?
O31 N32 Mn4 122.2(3) . . ?
C76 O41 Mn3 105.1(3) . 2_574 ?
C76 O41 Mn4 119.2(2) . 2_574 ?
Mn3 O41 Mn4 113.64(15) 2_574 2_574 ?
C76 O42 Mn3 116.1(3) . . ?
C76 O42 Mn3 84.0(2) . 2_574 ?
Mn3 O42 Mn3 102.52(14) . 2_574 ?
C71 N41 C75 119.8(4) . . ?
C71 N41 Mn3 126.8(3) . . ?
C75 N41 Mn3 113.4(3) . . ?
C77 N42 C81 117.6(5) . . ?
C77 N42 Mn4 116.0(3) . 2_574 ?
C81 N42 Mn4 124.5(4) . 2_574 ?
C91 O51 Mn3 132.9(4) . . ?
C91 O52 Mn4 133.4(4) . . ?
N31 C51 C52 122.8(7) . . ?
C53 C52 C51 118.2(6) . . ?
C52 C53 C54 119.9(7) . . ?
C53 C54 C55 119.0(7) . . ?
N31 C55 C54 121.6(5) . . ?
N31 C55 C56 117.0(5) . . ?
C54 C55 C56 121.4(5) . . ?
N32 C56 C57 122.7(5) . . ?
N32 C56 C55 114.1(5) . . ?
C57 C56 C55 123.1(5) . . ?
N33 C57 C58 123.1(5) . . ?
N33 C57 C56 115.6(5) . . ?
C58 C57 C56 121.2(5) . . ?
C59 C58 C57 117.7(6) . . ?
C60 C59 C58 120.6(6) . . ?
C59 C60 C61 117.4(6) . . ?
N33 C61 C60 124.8(6) . . ?
C57 N33 C61 116.5(5) . . ?
N41 C71 C72 121.6(6) . . ?
C73 C72 C71 118.9(6) . . ?
C72 C73 C74 120.2(5) . . ?
C73 C74 C75 119.6(5) . . ?
N41 C75 C74 119.9(5) . . ?
N41 C75 C76 113.4(4) . . ?
C74 C75 C76 126.4(5) . . ?
O42 C76 O41 107.8(4) . . ?
O42 C76 C75 110.3(4) . . ?
O41 C76 C75 106.3(4) . . ?
O42 C76 C77 107.9(4) . . ?
O41 C76 C77 110.3(4) . . ?
C75 C76 C77 114.0(4) . . ?
N42 C77 C78 122.8(5) . . ?
N42 C77 C76 116.4(4) . . ?
C78 C77 C76 120.7(5) . . ?
C79 C78 C77 118.4(7) . . ?
C80 C79 C78 120.3(7) . . ?
C79 C80 C81 118.3(6) . . ?
N42 C81 C80 122.4(6) . . ?
O52 C91 O51 126.5(5) . . ?
O52 C91 C92 117.4(5) . . ?
O51 C91 C92 116.1(5) . . ?
C93 C92 C97 120.0(6) . . ?
C93 C92 C91 119.3(6) . . ?
C97 C92 C91 120.7(6) . . ?
C92 C93 C94 119.7(8) . . ?
C95 C94 C93 119.6(9) . . ?
C94 C95 C96 121.6(8) . . ?
C95 C96 C97 119.5(9) . . ?
C96 C97 C92 119.5(8) . . ?
N51 C101 C102 176.8(15) . . ?
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 O1 1.906(3) . ?
Mn1 O12 1.908(3) . ?
Mn1 O11 1.930(3) 2_665 ?
Mn1 N11 2.041(4) . ?
Mn1 O21 2.068(3) . ?
Mn1 O12 2.518(3) 2_665 ?
Mn2 O22 2.120(4) . ?
Mn2 O11 2.186(3) 2_665 ?
Mn2 N2 2.304(4) . ?
Mn2 N1 2.307(4) . ?
Mn2 N12 2.378(4) 2_665 ?
Mn2 Br1 2.5360(14) . ?
O1 N2 1.372(5) . ?
N1 C1 1.343(6) . ?
N1 C5 1.345(6) . ?
N2 C6 1.288(6) . ?
O11 C26 1.410(5) . ?
O11 Mn1 1.930(3) 2_665 ?
O11 Mn2 2.186(3) 2_665 ?
O12 C26 1.393(5) . ?
O12 Mn1 2.518(3) 2_665 ?
N11 C25 1.345(6) . ?
N11 C21 1.352(6) . ?
N12 C27 1.329(6) . ?
N12 C31 1.347(6) . ?
N12 Mn2 2.378(4) 2_665 ?
O21 C41 1.266(6) . ?
O22 C41 1.249(6) . ?
C1 C2 1.379(8) . ?
C2 C3 1.362(9) . ?
C3 C4 1.390(8) . ?
C4 C5 1.369(7) . ?
C5 C6 1.484(7) . ?
C6 C7 1.484(7) . ?
C7 N3 1.320(7) . ?
C7 C8 1.366(7) . ?
C8 C9 1.374(9) . ?
C9 C10 1.345(10) . ?
C10 C11 1.363(10) . ?
C11 N3 1.342(8) . ?
C21 C22 1.361(7) . ?
C22 C23 1.372(8) . ?
C23 C24 1.376(7) . ?
C24 C25 1.385(6) . ?
C25 C26 1.537(6) . ?
C26 C27 1.540(6) . ?
C27 C28 1.375(7) . ?
C28 C29 1.394(7) . ?
C29 C30 1.372(8) . ?
C30 C31 1.362(8) . ?
C41 C42 1.503(7) . ?
C42 C47 1.375(8) . ?
C42 C43 1.386(8) . ?
C43 C44 1.389(8) . ?
C44 C45 1.371(10) . ?
C45 C46 1.378(10) . ?
C46 C47 1.383(8) . ?
Mn3 O31 1.882(3) . ?
Mn3 O42 1.904(3) . ?
Mn3 O41 1.951(3) 2_574 ?
Mn3 N41 2.041(4) . ?
Mn3 O51 2.101(4) . ?
Mn3 O42 2.451(4) 2_574 ?
Mn4 O52 2.142(4) . ?
Mn4 O41 2.172(3) 2_574 ?
Mn4 N32 2.271(4) . ?
Mn4 N31 2.300(5) . ?
Mn4 N42 2.312(5) 2_574 ?
Mn4 Br2 2.5736(15) . ?
O31 N32 1.356(5) . ?
N31 C51 1.333(7) . ?
N31 C55 1.346(7) . ?
N32 C56 1.289(6) . ?
O41 C76 1.420(6) . ?
O41 Mn3 1.951(3) 2_574 ?
O41 Mn4 2.172(3) 2_574 ?
O42 C76 1.408(5) . ?
O42 Mn3 2.451(4) 2_574 ?
N41 C71 1.344(7) . ?
N41 C75 1.361(6) . ?
N42 C77 1.330(7) . ?
N42 C81 1.354(7) . ?
N42 Mn4 2.312(5) 2_574 ?
O51 C91 1.259(6) . ?
O52 C91 1.250(6) . ?
C51 C52 1.392(10) . ?
C52 C53 1.356(11) . ?
C53 C54 1.380(10) . ?
C54 C55 1.382(8) . ?
C55 C56 1.488(7) . ?
C56 C57 1.485(7) . ?
C57 N33 1.324(7) . ?
C57 C58 1.377(8) . ?
C58 C59 1.376(9) . ?
C59 C60 1.345(10) . ?
C60 C61 1.362(9) . ?
C61 N33 1.332(8) . ?
C71 C72 1.374(8) . ?
C72 C73 1.368(9) . ?
C73 C74 1.368(9) . ?
C74 C75 1.386(7) . ?
C75 C76 1.508(7) . ?
C76 C77 1.537(7) . ?
C77 C78 1.370(8) . ?
C78 C79 1.366(10) . ?
C79 C80 1.363(12) . ?
C80 C81 1.370(10) . ?
C91 C92 1.492(8) . ?
C92 C93 1.383(9) . ?
C92 C97 1.404(9) . ?
C93 C94 1.395(11) . ?
C94 C95 1.367(15) . ?
C95 C96 1.375(14) . ?
C96 C97 1.386(10) . ?
N51 C101 1.153(16) . ?
C101 C102 1.379(16) . ?
