#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:31:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178815 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/69/4106989.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_4106989
loop_
_publ_author_name
'Alison R. Fout'
'Qinliang Zhao'
'Dianne J. Xiao'
'Theodore A. Betley'
_publ_contact_author_address
;
Department of Chemistry and Chemical Biology 
Harvard University
12 Oxford St
Cambridge, MA 02138 (USA)
;
_publ_contact_author_email       contact-betley@chemistry.harvard.edu
_publ_contact_author_name        'Prof. Theodore Betley'
_publ_section_title
;
 Oxidative Atom-Transfer to a Trimanganese Complex To Form Mn6(μ6-E) (E =
 O, N) Clusters Featuring Interstitial Oxide and Nitride Functionalities
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16750
_journal_page_last               16753
_journal_paper_doi               10.1021/ja2066384
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C58 H66 Mn6 N19'
_chemical_formula_weight         1358.94
_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                101.540(6)
_cell_angle_beta                 109.121(6)
_cell_angle_gamma                108.587(6)
_cell_formula_units_Z            1
_cell_length_a                   10.661(5)
_cell_length_b                   12.575(6)
_cell_length_c                   12.995(6)
_cell_measurement_reflns_used    2257
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.570
_cell_measurement_theta_min      2.678
_cell_volume                     1467.2(12)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker d8 goniometer with CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1203
_diffrn_reflns_av_sigmaI/netI    0.1587
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14641
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.8803
_exptl_absorpt_correction_T_min  0.7707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       plate
_exptl_crystal_F_000             697
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.158
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5617
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.0706
_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)+(0.1004P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                2967
_reflns_number_total             5617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2066384_si_003_1.cif
_cod_data_source_block           full
_cod_original_cell_volume        1467.2(11)
_cod_database_code               4106989
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
Mn1 Mn 0.17128(12) 0.52450(10) 0.44692(9) 0.0199(3) Uani 1 1 d U
Mn2 Mn -0.15740(12) 0.44080(10) 0.31182(9) 0.0208(3) Uani 1 1 d U
Mn3 Mn 0.02893(12) 0.68625(10) 0.51130(9) 0.0211(3) Uani 1 1 d U
N1 N 0.3198(7) 0.5675(5) 0.6115(5) 0.0233(9) Uani 1 1 d U
N2 N -0.1813(6) 0.2569(5) 0.3046(5) 0.0224(12) Uani 1 1 d U
N3 N 0.2127(6) 0.6966(5) 0.4552(5) 0.0215(12) Uani 1 1 d U
N4 N -0.1539(6) 0.6179(5) 0.3406(5) 0.0229(13) Uani 1 1 d U
H4 H -0.1297 0.6525 0.2890 0.027 Uiso 1 1 calc R
N5 N 0.1234(7) 0.3485(5) 0.4020(5) 0.0233(9) Uani 1 1 d U
H5 H 0.2051 0.3361 0.4403 0.028 Uiso 1 1 calc R
N6 N 0.0516(7) 0.4950(5) 0.2840(5) 0.0247(13) Uani 1 1 d U
H6 H 0.0530 0.4317 0.2338 0.030 Uiso 1 1 calc R
N7 N 0.0000 0.5000 0.5000 0.0217(10) Uani 1 2 d SU
N8 N -0.2965(6) 0.3656(5) 0.1134(5) 0.0217(10) Uani 1 1 d U
N9 N 0.0661(7) 0.8870(6) 0.5446(5) 0.0316(15) Uani 1 1 d U
C1 C -0.5666(8) 0.0971(7) 0.2812(6) 0.0266(17) Uani 1 1 d U
H1A H -0.6291 0.1143 0.3169 0.040 Uiso 1 1 calc R
H1B H -0.5555 0.0251 0.2920 0.040 Uiso 1 1 calc R
H1C H -0.6112 0.0843 0.1983 0.040 Uiso 1 1 calc R
C2 C -0.4157(8) 0.2031(7) 0.3386(6) 0.0225(16) Uani 1 1 d U
C3 C 0.4462(8) 0.6857(6) 0.6538(6) 0.0236(16) Uani 1 1 d U
H3A H 0.4967 0.6816 0.6023 0.028 Uiso 1 1 calc R
H3B H 0.5154 0.6968 0.7318 0.028 Uiso 1 1 calc R
C4 C -0.3363(8) 0.1778(7) 0.2617(6) 0.0228(15) Uani 1 1 d U
H4A H -0.3449 0.0950 0.2498 0.027 Uiso 1 1 calc R
H4B H -0.3890 0.1814 0.1850 0.027 Uiso 1 1 calc R
C5 C -0.3422(8) 0.1963(7) 0.4619(6) 0.0259(17) Uani 1 1 d U
H5A H -0.4154 0.1798 0.4946 0.031 Uiso 1 1 calc R
H5B H -0.3148 0.1280 0.4532 0.031 Uiso 1 1 calc R
C6 C 0.3704(9) 0.4769(7) 0.6298(6) 0.0340(14) Uani 1 1 d U
C7 C 0.5004(8) 0.4768(7) 0.6270(6) 0.0262(17) Uani 1 1 d U
H7 H 0.5624 0.5409 0.6141 0.031 Uiso 1 1 calc R
C8 C 0.5406(9) 0.3836(7) 0.6428(6) 0.0303(18) Uani 1 1 d U
H8 H 0.6291 0.3848 0.6403 0.036 Uiso 1 1 calc R
C9 C 0.4520(9) 0.2903(7) 0.6619(6) 0.0287(18) Uani 1 1 d U
H9 H 0.4779 0.2259 0.6705 0.034 Uiso 1 1 calc R
C10 C -0.3262(8) 0.7096(7) 0.3314(6) 0.0248(17) Uani 1 1 d U
H10 H -0.2676 0.7742 0.3168 0.030 Uiso 1 1 calc R
C11 C -0.2808(8) 0.6193(7) 0.3449(6) 0.0221(16) Uani 1 1 d U
C12 C -0.1143(8) 0.2160(6) 0.2401(6) 0.0221(15) Uani 1 1 d U
C13 C -0.1900(8) 0.1262(7) 0.1270(6) 0.0251(16) Uani 1 1 d U
H13 H -0.2936 0.0884 0.0937 0.030 Uiso 1 1 calc R
C14 C -0.1173(8) 0.0934(7) 0.0658(6) 0.0262(17) Uani 1 1 d U
H14 H -0.1721 0.0340 -0.0089 0.031 Uiso 1 1 calc R
C15 C 0.0330(9) 0.1440(7) 0.1096(6) 0.0264(17) Uani 1 1 d U
H15 H 0.0816 0.1201 0.0661 0.032 Uiso 1 1 calc R
C16 C 0.1124(8) 0.2324(6) 0.2205(6) 0.0241(16) Uani 1 1 d U
H16 H 0.2158 0.2700 0.2508 0.029 Uiso 1 1 calc R
C17 C 0.0429(8) 0.2656(6) 0.2863(6) 0.0222(15) Uani 1 1 d U
C18 C 0.1663(8) 0.7067(6) 0.3421(6) 0.0215(15) Uani 1 1 d U
C19 C 0.2007(8) 0.8109(7) 0.3166(6) 0.0253(16) Uani 1 1 d U
H19 H 0.2628 0.8851 0.3775 0.030 Uiso 1 1 calc R
C20 C 0.1449(8) 0.8083(7) 0.2017(6) 0.0283(18) Uani 1 1 d U
H20 H 0.1674 0.8808 0.1855 0.034 Uiso 1 1 calc R
C21 C 0.0562(8) 0.6993(7) 0.1108(6) 0.0292(18) Uani 1 1 d U
H21 H 0.0182 0.6970 0.0329 0.035 Uiso 1 1 calc R
C22 C 0.0246(8) 0.5937(7) 0.1368(6) 0.0284(17) Uani 1 1 d U
H22 H -0.0359 0.5193 0.0759 0.034 Uiso 1 1 calc R
C23 C 0.0804(8) 0.5963(6) 0.2507(6) 0.0210(15) Uani 1 1 d U
C24 C -0.3508(9) 0.2966(7) 0.0254(7) 0.0307(19) Uani 1 1 d U
C25 C -0.4204(9) 0.2057(7) -0.0905(6) 0.0340(14) Uani 1 1 d U
H25A H -0.4712 0.2354 -0.1477 0.051 Uiso 1 1 calc R
H25B H -0.4907 0.1325 -0.0913 0.051 Uiso 1 1 calc R
H25C H -0.3457 0.1887 -0.1098 0.051 Uiso 1 1 calc R
C26 C 0.0495(9) 0.9498(7) 0.6119(7) 0.0297(18) Uani 1 1 d U
C27 C 0.0272(10) 1.0260(8) 0.6971(7) 0.038(2) Uani 1 1 d U
H27A H 0.0049 1.0873 0.6685 0.057 Uiso 1 1 calc R
H27B H 0.1159 1.0644 0.7697 0.057 Uiso 1 1 calc R
H27C H -0.0544 0.9781 0.7107 0.057 Uiso 1 1 calc R
N1S N 0.6865(10) 0.7760(9) 0.0260(10) 0.085(3) Uani 1 1 d U
C1S C 0.6723(10) 0.6818(9) -0.0132(9) 0.050(2) Uani 1 1 d U
C2S C 0.6550(12) 0.5627(8) -0.0632(8) 0.062(3) Uani 1 1 d U
H2SA H 0.5533 0.5136 -0.1188 0.093 Uiso 1 1 calc R
H2SB H 0.6809 0.5287 -0.0019 0.093 Uiso 1 1 calc R
H2SC H 0.7191 0.5643 -0.1030 0.093 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'
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
N6 Mn1 N5 87.5(2) . .
N6 Mn1 N1 171.9(3) . .
N5 Mn1 N1 95.3(2) . .
N6 Mn1 N3 81.2(2) . .
N5 Mn1 N3 167.3(2) . .
N1 Mn1 N3 95.2(2) . .
N6 Mn1 N7 95.74(19) . .
N5 Mn1 N7 91.23(18) . .
N1 Mn1 N7 91.79(18) . .
N3 Mn1 N7 95.64(17) . .
N6 Mn1 Mn3 87.34(18) . .
N5 Mn1 Mn3 137.12(19) . .
N1 Mn1 Mn3 95.67(17) . .
N3 Mn1 Mn3 48.52(17) . .
N7 Mn1 Mn3 47.12(4) . .
N6 Mn1 Mn2 48.32(18) . .
N5 Mn1 Mn2 84.07(18) . .
N1 Mn1 Mn2 139.46(18) . .
N3 Mn1 Mn2 92.64(17) . .
N7 Mn1 Mn2 47.82(4) . .
Mn3 Mn1 Mn2 61.43(4) . .
N6 Mn1 Mn3 100.48(19) . 2_566
N5 Mn1 Mn3 46.34(17) . 2_566
N1 Mn1 Mn3 86.88(18) . 2_566
N3 Mn1 Mn3 141.66(17) . 2_566
N7 Mn1 Mn3 46.02(3) . 2_566
Mn3 Mn1 Mn3 93.14(5) . 2_566
Mn2 Mn1 Mn3 63.56(4) . 2_566
N6 Mn1 Mn2 141.52(19) . 2_566
N5 Mn1 Mn2 97.44(16) . 2_566
N1 Mn1 Mn2 45.67(18) . 2_566
N3 Mn1 Mn2 95.01(16) . 2_566
N7 Mn1 Mn2 46.25(3) . 2_566
Mn3 Mn1 Mn2 63.27(3) . 2_566
Mn2 Mn1 Mn2 94.07(5) . 2_566
Mn3 Mn1 Mn2 59.96(4) 2_566 2_566
N4 Mn2 N2 169.3(2) . .
N4 Mn2 N1 77.3(2) . 2_566
N2 Mn2 N1 92.4(2) . 2_566
N4 Mn2 N7 89.36(15) . .
N2 Mn2 N7 86.37(15) . .
N1 Mn2 N7 82.55(15) 2_566 .
N4 Mn2 N6 93.3(2) . .
N2 Mn2 N6 96.0(2) . .
N1 Mn2 N6 163.1(2) 2_566 .
N7 Mn2 N6 83.31(15) . .
N4 Mn2 N8 97.2(2) . .
N2 Mn2 N8 88.2(2) . .
N1 Mn2 N8 104.6(2) 2_566 .
N7 Mn2 N8 171.16(16) . .
N6 Mn2 N8 90.4(2) . .
N4 Mn2 Mn1 95.88(16) . .
N2 Mn2 Mn1 87.79(16) . .
N1 Mn2 Mn1 126.11(15) 2_566 .
N7 Mn2 Mn1 43.65(3) . .
N6 Mn2 Mn1 39.98(14) . .
N8 Mn2 Mn1 129.22(16) . .
N4 Mn2 Mn3 44.64(15) . .
N2 Mn2 Mn3 132.03(15) . .
N1 Mn2 Mn3 83.02(16) 2_566 .
N7 Mn2 Mn3 45.66(3) . .
N6 Mn2 Mn3 80.45(15) . .
N8 Mn2 Mn3 139.28(15) . .
Mn1 Mn2 Mn3 59.05(4) . .
N4 Mn2 Mn1 83.34(16) . 2_566
N2 Mn2 Mn1 86.91(15) . 2_566
N1 Mn2 Mn1 40.37(14) 2_566 2_566
N7 Mn2 Mn1 42.28(4) . 2_566
N6 Mn2 Mn1 125.35(15) . 2_566
N8 Mn2 Mn1 144.26(16) . 2_566
Mn1 Mn2 Mn1 85.93(5) . 2_566
Mn3 Mn2 Mn1 59.42(4) . 2_566
N4 Mn3 N2 169.2(2) . 2_566
N4 Mn3 N7 89.79(16) . .
N2 Mn3 N7 87.47(16) 2_566 .
N4 Mn3 N5 91.6(2) . 2_566
N2 Mn3 N5 77.7(2) 2_566 2_566
N7 Mn3 N5 82.50(15) . 2_566
N4 Mn3 N3 99.3(2) . .
N2 Mn3 N3 91.0(2) 2_566 .
N7 Mn3 N3 85.98(15) . .
N5 Mn3 N3 164.1(2) 2_566 .
N4 Mn3 N9 95.2(2) . .
N2 Mn3 N9 87.0(2) 2_566 .
N7 Mn3 N9 173.84(16) . .
N5 Mn3 N9 93.7(2) 2_566 .
N3 Mn3 N9 96.8(2) . .
N4 Mn3 Mn1 95.86(15) . .
N2 Mn3 Mn1 89.44(16) 2_566 .
N7 Mn3 Mn1 43.92(3) . .
N5 Mn3 Mn1 125.64(16) 2_566 .
N3 Mn3 Mn1 42.06(15) . .
N9 Mn3 Mn1 138.60(18) . .
N4 Mn3 Mn1 83.95(17) . 2_566
N2 Mn3 Mn1 86.91(16) 2_566 2_566
N7 Mn3 Mn1 42.93(3) . 2_566
N5 Mn3 Mn1 40.54(15) 2_566 2_566
N3 Mn3 Mn1 128.91(15) . 2_566
N9 Mn3 Mn1 133.99(18) . 2_566
Mn1 Mn3 Mn1 86.86(5) . 2_566
N4 Mn3 Mn2 44.11(16) . .
N2 Mn3 Mn2 134.09(16) 2_566 .
N7 Mn3 Mn2 46.62(4) . .
N5 Mn3 Mn2 93.27(16) 2_566 .
N3 Mn3 Mn2 86.66(15) . .
N9 Mn3 Mn2 138.87(16) . .
Mn1 Mn3 Mn2 59.52(5) . .
Mn1 Mn3 Mn2 60.63(5) 2_566 .
C6 N1 C3 110.4(6) . .
C6 N1 Mn1 114.0(4) . .
C3 N1 Mn1 113.3(4) . .
C6 N1 Mn2 108.0(5) . 2_566
C3 N1 Mn2 116.3(4) . 2_566
Mn1 N1 Mn2 94.0(2) . 2_566
C12 N2 C4 112.9(6) . .
C12 N2 Mn3 106.1(4) . 2_566
C4 N2 Mn3 121.3(4) . 2_566
C12 N2 Mn2 111.4(4) . .
C4 N2 Mn2 109.7(4) . .
Mn3 N2 Mn2 93.9(2) 2_566 .
C18 N3 C5 110.4(6) . 2_566
C18 N3 Mn1 111.8(4) . .
C5 N3 Mn1 127.1(4) 2_566 .
C18 N3 Mn3 106.8(4) . .
C5 N3 Mn3 107.5(4) 2_566 .
Mn1 N3 Mn3 89.4(2) . .
C11 N4 Mn2 111.8(5) . .
C11 N4 Mn3 113.6(4) . .
Mn2 N4 Mn3 91.3(2) . .
C17 N5 Mn1 124.8(4) . .
C17 N5 Mn3 106.0(5) . 2_566
Mn1 N5 Mn3 93.1(2) . 2_566
C23 N6 Mn1 114.6(5) . .
C23 N6 Mn2 112.8(4) . .
Mn1 N6 Mn2 91.7(2) . .
Mn1 N7 Mn1 180.0 2_566 .
Mn1 N7 Mn3 88.95(4) 2_566 2_566
Mn1 N7 Mn3 91.05(4) . 2_566
Mn1 N7 Mn3 91.05(4) 2_566 .
Mn1 N7 Mn3 88.95(4) . .
Mn3 N7 Mn3 180.0 2_566 .
Mn1 N7 Mn2 91.47(5) 2_566 .
Mn1 N7 Mn2 88.53(5) . .
Mn3 N7 Mn2 92.28(4) 2_566 .
Mn3 N7 Mn2 87.72(4) . .
Mn1 N7 Mn2 88.53(5) 2_566 2_566
Mn1 N7 Mn2 91.47(5) . 2_566
Mn3 N7 Mn2 87.72(4) 2_566 2_566
Mn3 N7 Mn2 92.28(4) . 2_566
Mn2 N7 Mn2 180.0 . 2_566
C24 N8 Mn2 154.6(6) . .
C26 N9 Mn3 130.0(6) . .
C3 C2 C1 105.5(6) 2_566 .
C3 C2 C4 117.1(6) 2_566 .
C1 C2 C4 105.3(6) . .
C3 C2 C5 111.4(6) 2_566 .
C1 C2 C5 104.4(6) . .
C4 C2 C5 112.0(6) . .
N1 C3 C2 118.3(6) . 2_566
N2 C4 C2 117.3(6) . .
N3 C5 C2 115.3(6) 2_566 .
C7 C6 N1 124.4(7) . .
C7 C6 C11 118.5(7) . 2_566
N1 C6 C11 117.1(7) . 2_566
C8 C7 C6 121.1(8) . .
C9 C8 C7 120.1(7) . .
C10 C9 C8 119.9(7) 2_566 .
C9 C10 C11 123.0(7) 2_566 .
N4 C11 C10 124.2(7) . .
N4 C11 C6 118.3(6) . 2_566
C10 C11 C6 117.4(7) . 2_566
N2 C12 C13 124.9(7) . .
N2 C12 C17 119.7(6) . .
C13 C12 C17 115.5(6) . .
C14 C13 C12 122.0(7) . .
C13 C14 C15 122.0(7) . .
C14 C15 C16 118.2(7) . .
C17 C16 C15 121.5(7) . .
C16 C17 N5 121.6(7) . .
C16 C17 C12 120.8(6) . .
N5 C17 C12 117.6(6) . .
C19 C18 C23 119.3(6) . .
C19 C18 N3 126.6(7) . .
C23 C18 N3 114.1(6) . .
C18 C19 C20 120.7(7) . .
C21 C20 C19 120.3(7) . .
C22 C21 C20 118.8(7) . .
C23 C22 C21 120.9(7) . .
C22 C23 N6 124.3(7) . .
C22 C23 C18 119.9(7) . .
N6 C23 C18 115.7(6) . .
N8 C24 C25 179.2(9) . .
N9 C26 C27 178.6(8) . .
N1S C1S C2S 179.6(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N6 1.965(6) .
Mn1 N5 2.017(6) .
Mn1 N1 2.037(6) .
Mn1 N3 2.038(6) .
Mn1 N7 2.1111(14) .
Mn1 Mn3 3.0427(18) .
Mn1 Mn2 3.057(2) .
Mn1 Mn3 3.0988(19) 2_566
Mn1 Mn2 3.137(2) 2_566
Mn2 N4 2.169(6) .
Mn2 N2 2.223(6) .
Mn2 N1 2.249(6) 2_566
Mn2 N7 2.2665(13) .
Mn2 N6 2.284(6) .
Mn2 N8 2.316(6) .
Mn2 Mn3 3.1159(19) .
Mn2 Mn1 3.137(2) 2_566
Mn3 N4 2.190(6) .
Mn3 N2 2.215(6) 2_566
Mn3 N7 2.2302(15) .
Mn3 N5 2.245(6) 2_566
Mn3 N3 2.280(6) .
Mn3 N9 2.352(6) .
Mn3 Mn1 3.0988(19) 2_566
N1 C6 1.435(10) .
N1 C3 1.496(9) .
N1 Mn2 2.249(6) 2_566
N2 C12 1.390(9) .
N2 C4 1.468(9) .
N2 Mn3 2.215(6) 2_566
N3 C18 1.434(8) .
N3 C5 1.464(9) 2_566
N4 C11 1.378(9) .
N5 C17 1.428(8) .
N5 Mn3 2.245(6) 2_566
N6 C23 1.401(9) .
N7 Mn1 2.1111(14) 2_566
N7 Mn3 2.2302(15) 2_566
N7 Mn2 2.2665(13) 2_566
N8 C24 1.116(9) .
N9 C26 1.155(9) .
C1 C2 1.540(10) .
C2 C3 1.526(10) 2_566
C2 C4 1.553(10) .
C2 C5 1.570(9) .
C3 C2 1.526(10) 2_566
C5 N3 1.464(9) 2_566
C6 C7 1.400(11) .
C6 C11 1.454(11) 2_566
C7 C8 1.398(10) .
C8 C9 1.376(11) .
C9 C10 1.373(10) 2_566
C10 C9 1.373(10) 2_566
C10 C11 1.389(10) .
C11 C6 1.454(11) 2_566
C12 C13 1.436(10) .
C12 C17 1.444(10) .
C13 C14 1.371(10) .
C14 C15 1.380(11) .
C15 C16 1.410(10) .
C16 C17 1.387(10) .
C18 C19 1.382(10) .
C18 C23 1.412(10) .
C19 C20 1.404(10) .
C20 C21 1.401(10) .
C21 C22 1.400(10) .
C22 C23 1.392(10) .
C24 C25 1.471(10) .
C26 C27 1.447(11) .
N1S C1S 1.131(12) .
C1S C2S 1.434(13) .
