#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:32:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180226 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/12/7111278.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111278
loop_
_publ_author_name
'Alvarez, Carmen Soria'
'Bond, Andrew D.'
'Cave, Dale'
'Mosquera, Marta E. G.'
'Harron, Eilís A.'
'Layfield, Richard A.'
'McPartlin, Mary'
'Rawson, Jeremy M.'
'Wood, Paul T.'
'Wright, Dominic S.'
_publ_section_title
;
 Syntheses and magnetic properties of hexanuclear [Cp2Mn3(L1)4]2 and
 octanuclear [Mn8(L2)12(μ4-O)2] (L1 = 2-HNC5H5N, L2 =
 2-NH-3-Br-5-MeC5H3N, Cp = C5H5)
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2980
_journal_page_last               2981
_journal_paper_doi               10.1039/b209496g
_journal_year                    2002
_chemical_formula_moiety         'C72 H72 Br12 Mn8 N24 O2, 2(C4 H8 O)'
_chemical_formula_sum            'C80 H88 Br12 Mn8 N24 O4'
_chemical_formula_weight         2848.18
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.8023(11)
_cell_length_b                   15.8023(11)
_cell_length_c                   34.803(2)
_cell_measurement_reflns_used    9167
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     7526.4(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin slice ω and φ 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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            6760
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.809
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4164
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.828
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0547
_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)+(0.0324P)²+115.3428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                2006
_reflns_number_total             2939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209496gsup1.cif
_cod_data_source_block           dw0212
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7111278
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.20154(7) 0.54877(7) 0.20684(3) 0.0297(3) Uani 1 1 d . . .
Mn2 Mn 0.3333 0.6667 0.27732(5) 0.0337(4) Uani 1 3 d S . .
O1 O 0.3333 0.6667 0.21902(18) 0.0271(16) Uani 1 3 d S . .
Br1 Br 0.02457(8) 0.58397(8) 0.35498(3) 0.0692(3) Uani 1 1 d . . .
N1 N 0.0910(4) 0.5016(4) 0.25163(15) 0.0378(14) Uani 1 1 d . . .
N2 N 0.1915(5) 0.6093(5) 0.29856(15) 0.0397(14) Uani 1 1 d D . .
H2N H 0.186(5) 0.630(5) 0.3215(9) 0.034(19) Uiso 1 1 d D . .
C1 C 0.1025(5) 0.5474(5) 0.28644(18) 0.0352(16) Uani 1 1 d . . .
C2 C 0.0121(6) 0.5212(6) 0.3065(2) 0.048(2) Uani 1 1 d . . .
C3 C -0.0831(6) 0.4554(6) 0.2911(2) 0.0466(19) Uiso 1 1 d . . .
H3A H -0.1410 0.4438 0.3040 0.056 Uiso 1 1 calc R . .
C4 C -0.0868(6) 0.4122(6) 0.2585(3) 0.055(2) Uani 1 1 d . . .
C5 C -0.0003(6) 0.4363(6) 0.2388(2) 0.0473(19) Uani 1 1 d . . .
H5A H -0.0057 0.4050 0.2149 0.057 Uiso 1 1 calc R . .
C6 C -0.1841(6) 0.3394(7) 0.2417(3) 0.069(3) Uani 1 1 d . . .
H6A H -0.2243 0.3700 0.2385 0.104 Uiso 1 1 calc R . .
H6B H -0.2172 0.2831 0.2590 0.104 Uiso 1 1 calc R . .
H6C H -0.1740 0.3175 0.2167 0.104 Uiso 1 1 calc R . .
Br2 Br -0.00398(6) 0.24403(6) 0.15122(2) 0.0565(3) Uani 1 1 d . . .
N3 N 0.1042(4) 0.5215(4) 0.10701(14) 0.0338(13) Uani 1 1 d . . .
N4 N 0.1657(4) 0.4638(4) 0.15425(15) 0.0321(13) Uani 1 1 d D . .
H4N H 0.160(6) 0.407(3) 0.161(2) 0.05(2) Uiso 1 1 d D . .
C7 C 0.0960(5) 0.4453(5) 0.12766(17) 0.0309(15) Uani 1 1 d . . .
C8 C 0.0172(5) 0.3500(5) 0.11905(19) 0.0400(17) Uani 1 1 d . . .
C9 C -0.0439(6) 0.3349(6) 0.0889(2) 0.052(2) Uani 1 1 d . . .
H9A H -0.0950 0.2707 0.0831 0.062 Uiso 1 1 calc R . .
C10 C -0.0315(6) 0.4136(6) 0.0664(2) 0.050(2) Uani 1 1 d . . .
C11 C 0.0418(5) 0.5043(6) 0.0777(2) 0.0424(18) Uani 1 1 d . . .
H11A H 0.0492 0.5592 0.0637 0.051 Uiso 1 1 calc R . .
C12 C -0.0943(7) 0.3975(7) 0.0317(3) 0.075(3) Uani 1 1 d . . .
H12A H -0.0826 0.4607 0.0220 0.112 Uiso 1 1 calc R . .
H12B H -0.1633 0.3571 0.0388 0.112 Uiso 1 1 calc R . .
H12C H -0.0781 0.3643 0.0117 0.112 Uiso 1 1 calc R . .
O1S O -0.263(2) 0.386(3) 0.0995(8) 0.170(10) Uiso 0.33 1 d PD A -1
C2S C -0.294(4) 0.284(4) 0.1093(13) 0.170(10) Uiso 0.33 1 d PD A -1
H2S1 H -0.3087 0.2441 0.0857 0.204 Uiso 0.33 1 calc PR A -1
H2S2 H -0.2424 0.2802 0.1238 0.204 Uiso 0.33 1 calc PR A -1
C3S C -0.382(4) 0.249(3) 0.1328(15) 0.170(10) Uiso 0.33 1 d PD A -1
H3S1 H -0.4413 0.2085 0.1171 0.204 Uiso 0.33 1 calc PR A -1
H3S2 H -0.3810 0.2084 0.1543 0.204 Uiso 0.33 1 calc PR A -1
C4S C -0.383(3) 0.334(4) 0.1475(11) 0.170(10) Uiso 0.33 1 d PD A -1
H4S1 H -0.3719 0.3398 0.1756 0.204 Uiso 0.33 1 calc PR A -1
H4S2 H -0.4477 0.3285 0.1425 0.204 Uiso 0.33 1 calc PR A -1
C5S C -0.307(5) 0.420(3) 0.1282(14) 0.170(10) Uiso 0.33 1 d PD A -1
H5S1 H -0.2566 0.4632 0.1469 0.204 Uiso 0.33 1 calc PR A -1
H5S2 H -0.3342 0.4569 0.1156 0.204 Uiso 0.33 1 calc PR A -1
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'
Mn Mn 0.3368 0.7283 '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'
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
O1 Mn1 N4 125.1(2) . .
O1 Mn1 N1 116.4(2) . .
N4 Mn1 N1 118.4(2) . .
O1 Mn1 N4 97.69(16) . 14_455
N4 Mn1 N4 86.96(9) . 14_455
N1 Mn1 N4 87.7(2) . 14_455
O1 Mn1 N3 93.49(15) . 15
N4 Mn1 N3 82.1(2) . 15
N1 Mn1 N3 92.3(2) . 15
N4 Mn1 N3 167.5(2) 14_455 15
O1 Mn1 Mn2 39.00(18) . .
N4 Mn1 Mn2 155.80(15) . .
N1 Mn1 Mn2 79.91(16) . .
N4 Mn1 Mn2 110.75(14) 14_455 .
N3 Mn1 Mn2 81.50(13) 15 .
O1 Mn2 N2 110.73(16) . 3_565
O1 Mn2 N2 110.73(16) . .
N2 Mn2 N2 108.19(17) 3_565 .
O1 Mn2 N2 110.73(16) . 2_665
N2 Mn2 N2 108.19(17) 3_565 2_665
N2 Mn2 N2 108.19(17) . 2_665
O1 Mn2 Mn1 38.94(3) . .
N2 Mn2 Mn1 142.03(17) 3_565 .
N2 Mn2 Mn1 76.72(16) . .
N2 Mn2 Mn1 105.49(16) 2_665 .
O1 Mn2 Mn1 38.94(3) . 3_565
N2 Mn2 Mn1 76.72(16) 3_565 3_565
N2 Mn2 Mn1 105.49(16) . 3_565
N2 Mn2 Mn1 142.03(17) 2_665 3_565
Mn1 Mn2 Mn1 65.95(4) . 3_565
O1 Mn2 Mn1 38.94(3) . 2_665
N2 Mn2 Mn1 105.49(16) 3_565 2_665
N2 Mn2 Mn1 142.03(17) . 2_665
N2 Mn2 Mn1 76.72(16) 2_665 2_665
Mn1 Mn2 Mn1 65.95(4) . 2_665
Mn1 Mn2 Mn1 65.95(4) 3_565 2_665
Mn1 O1 Mn1 115.75(12) 3_565 .
Mn1 O1 Mn1 115.75(12) 3_565 2_665
Mn1 O1 Mn1 115.75(12) . 2_665
Mn1 O1 Mn2 102.07(18) 3_565 .
Mn1 O1 Mn2 102.07(18) . .
Mn1 O1 Mn2 102.07(18) 2_665 .
C5 N1 C1 119.8(6) . .
C5 N1 Mn1 113.0(5) . .
C1 N1 Mn1 125.4(5) . .
C1 N2 Mn2 136.4(5) . .
C1 N2 H2N 107(4) . .
Mn2 N2 H2N 117(4) . .
N2 C1 N1 118.9(6) . .
N2 C1 C2 126.1(6) . .
N1 C1 C2 115.0(7) . .
C3 C2 C1 123.4(7) . .
C3 C2 Br1 120.1(6) . .
C1 C2 Br1 116.4(6) . .
C4 C3 C2 117.2(7) . .
C4 C3 H3A 121.4 . .
C2 C3 H3A 121.4 . .
C3 C4 C5 119.9(8) . .
C3 C4 C6 119.9(8) . .
C5 C4 C6 120.2(8) . .
N1 C5 C4 124.5(7) . .
N1 C5 H5A 117.8 . .
C4 C5 H5A 117.8 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C11 N3 C7 119.2(6) . .
C11 N3 Mn1 121.2(5) . 14_455
C7 N3 Mn1 119.3(4) . 14_455
C7 N4 Mn1 130.0(4) . .
C7 N4 Mn1 111.3(4) . 15
Mn1 N4 Mn1 99.6(2) . 15
C7 N4 H4N 107(5) . .
Mn1 N4 H4N 106(5) . .
Mn1 N4 H4N 99(5) 15 .
N3 C7 N4 117.8(6) . .
N3 C7 C8 118.2(6) . .
N4 C7 C8 123.9(6) . .
C9 C8 C7 121.0(7) . .
C9 C8 Br2 120.1(6) . .
C7 C8 Br2 118.9(5) . .
C8 C9 C10 120.2(7) . .
C8 C9 H9A 119.9 . .
C10 C9 H9A 119.9 . .
C11 C10 C9 115.9(7) . .
C11 C10 C12 123.2(8) . .
C9 C10 C12 120.8(7) . .
N3 C11 C10 125.3(7) . .
N3 C11 H11A 117.4 . .
C10 C11 H11A 117.4 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C5S O1S C2S 106.5(8) . .
C3S C2S O1S 106.4(8) . .
C3S C2S H2S1 110.5 . .
O1S C2S H2S1 110.5 . .
C3S C2S H2S2 110.5 . .
O1S C2S H2S2 110.5 . .
H2S1 C2S H2S2 108.6 . .
C4S C3S C2S 107.2(7) . .
C4S C3S H3S1 110.3 . .
C2S C3S H3S1 110.3 . .
C4S C3S H3S2 110.3 . .
C2S C3S H3S2 110.3 . .
H3S1 C3S H3S2 108.5 . .
C3S C4S C5S 108.1(6) . .
C3S C4S H4S1 110.1 . .
C5S C4S H4S1 110.1 . .
C3S C4S H4S2 110.1 . .
C5S C4S H4S2 110.1 . .
H4S1 C4S H4S2 108.4 . .
C4S C5S O1S 107.5(6) . .
C4S C5S H5S1 110.2 . .
O1S C5S H5S1 110.2 . .
C4S C5S H5S2 110.2 . .
O1S C5S H5S2 110.2 . .
H5S1 C5S H5S2 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.0268(17) .
Mn1 N4 2.171(5) .
Mn1 N1 2.176(6) .
Mn1 N4 2.317(6) 14_455
Mn1 N3 2.334(5) 15
Mn1 Mn2 3.1536(16) .
Mn1 Mn1 3.4277(16) 15
Mn1 Mn1 3.4329(17) 2_665
Mn2 O1 2.029(7) .
Mn2 N2 2.088(6) 3_565
Mn2 N2 2.088(6) .
Mn2 N2 2.088(6) 2_665
Mn2 Mn1 3.1536(16) 3_565
Mn2 Mn1 3.1536(16) 2_665
O1 Mn1 2.0268(17) 3_565
O1 Mn1 2.0268(17) 2_665
Br1 C2 1.915(7) .
N1 C5 1.362(9) .
N1 C1 1.376(8) .
N2 C1 1.318(9) .
N2 H2N 0.88(1) .
C1 C2 1.452(10) .
C2 C3 1.439(11) .
C3 C4 1.309(11) .
C3 H3A 0.9500 .
C4 C5 1.402(11) .
C4 C6 1.504(11) .
C5 H5A 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
Br2 C8 1.900(7) .
N3 C11 1.348(8) .
N3 C7 1.351(8) .
N3 Mn1 2.335(5) 14_455
N4 C7 1.354(8) .
N4 Mn1 2.317(6) 15
N4 H4N 0.88(1) .
C7 C8 1.425(10) .
C8 C9 1.365(10) .
C9 C10 1.397(11) .
C9 H9A 0.9500 .
C10 C11 1.375(10) .
C10 C12 1.502(10) .
C11 H11A 0.9500 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
O1S C5S 1.460(18) .
O1S C2S 1.466(18) .
C2S C3S 1.462(18) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.451(18) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S C5S 1.454(18) .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
C5S H5S1 0.9900 .
C5S H5S2 0.9900 .
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
N4 Mn1 Mn2 O1 58.7(4) . .
N1 Mn1 Mn2 O1 -159.68(16) . .
N4 Mn1 Mn2 O1 -76.08(15) 14_455 .
N3 Mn1 Mn2 O1 106.40(14) 15 .
O1 Mn1 Mn2 N2 47.9(3) . 3_565
N4 Mn1 Mn2 N2 106.6(5) . 3_565
N1 Mn1 Mn2 N2 -111.8(3) . 3_565
N4 Mn1 Mn2 N2 -28.2(3) 14_455 3_565
N3 Mn1 Mn2 N2 154.3(3) 15 3_565
O1 Mn1 Mn2 N2 150.53(17) . .
N4 Mn1 Mn2 N2 -150.7(4) . .
N1 Mn1 Mn2 N2 -9.2(2) . .
N4 Mn1 Mn2 N2 74.5(2) 14_455 .
N3 Mn1 Mn2 N2 -103.1(2) 15 .
O1 Mn1 Mn2 N2 -103.96(18) . 2_665
N4 Mn1 Mn2 N2 -45.2(4) . 2_665
N1 Mn1 Mn2 N2 96.4(2) . 2_665
N4 Mn1 Mn2 N2 180.0(2) 14_455 2_665
N3 Mn1 Mn2 N2 2.4(2) 15 2_665
O1 Mn1 Mn2 Mn1 36.585(10) . 3_565
N4 Mn1 Mn2 Mn1 95.3(4) . 3_565
N1 Mn1 Mn2 Mn1 -123.10(16) . 3_565
N4 Mn1 Mn2 Mn1 -39.49(15) 14_455 3_565
N3 Mn1 Mn2 Mn1 142.99(14) 15 3_565
O1 Mn1 Mn2 Mn1 -36.585(10) . 2_665
N4 Mn1 Mn2 Mn1 22.1(4) . 2_665
N1 Mn1 Mn2 Mn1 163.73(16) . 2_665
N4 Mn1 Mn2 Mn1 -112.66(14) 14_455 2_665
N3 Mn1 Mn2 Mn1 69.81(14) 15 2_665
N4 Mn1 O1 Mn1 95.5(3) . 3_565
N1 Mn1 O1 Mn1 -87.5(3) . 3_565
N4 Mn1 O1 Mn1 3.8(3) 14_455 3_565
N3 Mn1 O1 Mn1 178.2(3) 15 3_565
Mn2 Mn1 O1 Mn1 -109.9(3) . 3_565
N4 Mn1 O1 Mn1 -44.7(4) . 2_665
N1 Mn1 O1 Mn1 132.3(3) . 2_665
N4 Mn1 O1 Mn1 -136.4(3) 14_455 2_665
N3 Mn1 O1 Mn1 38.0(3) 15 2_665
Mn2 Mn1 O1 Mn1 109.9(3) . 2_665
N4 Mn1 O1 Mn2 -154.6(2) . .
N1 Mn1 O1 Mn2 22.44(18) . .
N4 Mn1 O1 Mn2 113.67(13) 14_455 .
N3 Mn1 O1 Mn2 -71.91(13) 15 .
N2 Mn2 O1 Mn1 -30.80(18) 3_565 3_565
N2 Mn2 O1 Mn1 89.20(18) . 3_565
N2 Mn2 O1 Mn1 -150.80(18) 2_665 3_565
Mn1 Mn2 O1 Mn1 120.0 . 3_565
Mn1 Mn2 O1 Mn1 -120.0 2_665 3_565
N2 Mn2 O1 Mn1 -150.80(18) 3_565 .
N2 Mn2 O1 Mn1 -30.80(18) . .
N2 Mn2 O1 Mn1 89.20(18) 2_665 .
Mn1 Mn2 O1 Mn1 -120.0 3_565 .
Mn1 Mn2 O1 Mn1 120.0 2_665 .
N2 Mn2 O1 Mn1 89.20(18) 3_565 2_665
N2 Mn2 O1 Mn1 -150.80(18) . 2_665
N2 Mn2 O1 Mn1 -30.80(18) 2_665 2_665
Mn1 Mn2 O1 Mn1 -120.0 . 2_665
Mn1 Mn2 O1 Mn1 120.0 3_565 2_665
O1 Mn1 N1 C5 167.0(4) . .
N4 Mn1 N1 C5 -15.8(6) . .
N4 Mn1 N1 C5 69.5(5) 14_455 .
N3 Mn1 N1 C5 -98.0(5) 15 .
Mn2 Mn1 N1 C5 -178.9(5) . .
O1 Mn1 N1 C1 2.7(6) . .
N4 Mn1 N1 C1 180.0(5) . .
N4 Mn1 N1 C1 -94.7(5) 14_455 .
N3 Mn1 N1 C1 97.8(5) 15 .
Mn2 Mn1 N1 C1 16.8(5) . .
O1 Mn2 N2 C1 26.6(7) . .
N2 Mn2 N2 C1 148.1(7) 3_565 .
N2 Mn2 N2 C1 -94.9(8) 2_665 .
Mn1 Mn2 N2 C1 7.3(7) . .
Mn1 Mn2 N2 C1 67.3(7) 3_565 .
Mn1 Mn2 N2 C1 -3.3(9) 2_665 .
Mn2 N2 C1 N1 2.7(11) . .
Mn2 N2 C1 C2 -177.5(5) . .
C5 N1 C1 N2 179.1(6) . .
Mn1 N1 C1 N2 -17.7(9) . .
C5 N1 C1 C2 -0.8(9) . .
Mn1 N1 C1 C2 162.5(5) . .
N2 C1 C2 C3 177.8(7) . .
N1 C1 C2 C3 -2.3(10) . .
N2 C1 C2 Br1 0.6(10) . .
N1 C1 C2 Br1 -179.6(5) . .
C1 C2 C3 C4 5.2(11) . .
Br1 C2 C3 C4 -177.7(6) . .
C2 C3 C4 C5 -4.7(11) . .
C2 C3 C4 C6 177.4(7) . .
C1 N1 C5 C4 1.2(11) . .
Mn1 N1 C5 C4 -164.0(6) . .
C3 C4 C5 N1 1.8(12) . .
C6 C4 C5 N1 179.7(7) . .
O1 Mn1 N4 C7 -121.0(6) . .
N1 Mn1 N4 C7 61.9(6) . .
N4 Mn1 N4 C7 -23.8(6) 14_455 .
N3 Mn1 N4 C7 150.3(6) 15 .
Mn2 Mn1 N4 C7 -162.1(4) . .
O1 Mn1 N4 Mn1 7.3(3) . 15
N1 Mn1 N4 Mn1 -169.7(2) . 15
N4 Mn1 N4 Mn1 104.58(14) 14_455 15
N3 Mn1 N4 Mn1 -81.4(2) 15 15
Mn2 Mn1 N4 Mn1 -33.8(5) . 15
C11 N3 C7 N4 173.3(6) . .
Mn1 N3 C7 N4 -12.7(7) 14_455 .
C11 N3 C7 C8 -4.0(9) . .
Mn1 N3 C7 C8 170.0(5) 14_455 .
Mn1 N4 C7 N3 65.5(8) . .
Mn1 N4 C7 N3 -58.4(6) 15 .
Mn1 N4 C7 C8 -117.3(7) . .
Mn1 N4 C7 C8 118.8(6) 15 .
N3 C7 C8 C9 5.0(10) . .
N4 C7 C8 C9 -172.1(7) . .
N3 C7 C8 Br2 -173.3(5) . .
N4 C7 C8 Br2 9.5(9) . .
C7 C8 C9 C10 -1.7(12) . .
Br2 C8 C9 C10 176.6(6) . .
C8 C9 C10 C11 -2.4(12) . .
C8 C9 C10 C12 176.4(8) . .
C7 N3 C11 C10 -0.1(11) . .
Mn1 N3 C11 C10 -174.1(6) 14_455 .
C9 C10 C11 N3 3.4(12) . .
C12 C10 C11 N3 -175.3(8) . .
C5S O1S C2S C3S 21(4) . .
O1S C2S C3S C4S -19(5) . .
C2S C3S C4S C5S 9(5) . .
C3S C4S C5S O1S 4(5) . .
C2S O1S C5S C4S -16(4) . .
