#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:31:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178815 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/69/4106991.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_4106991
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 N18 O'
_chemical_formula_weight         1360.93
_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                101.538(2)
_cell_angle_beta                 109.132(2)
_cell_angle_gamma                108.614(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6564(13)
_cell_length_b                   12.5789(15)
_cell_length_c                   12.9979(16)
_cell_measurement_reflns_used    5574
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      2.685
_cell_volume                     1466.9(3)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  '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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16713
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.9618
_exptl_absorpt_correction_T_min  0.8802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       plate
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0382
_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)+(0.0420P)²+1.7519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                5341
_reflns_number_total             6605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2066384_si_003_3.cif
_cod_data_source_block           af098
_cod_database_code               4106991
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 0.15769(4) 0.55899(3) 0.18839(3) 0.01157(10) Uani 1 1 d . . 2
Mn2 Mn -0.17133(4) 0.47561(3) 0.05309(3) 0.01043(9) Uani 1 1 d . . 2
Mn3 Mn -0.02885(4) 0.31391(3) -0.01135(3) 0.01139(10) Uani 1 1 d . . 2
N1 N 0.1798(2) 0.74234(19) 0.19473(17) 0.0126(4) Uani 1 1 d . . 2
N3 N 0.3219(2) 0.56797(19) 0.11160(17) 0.0122(4) Uani 1 1 d . . 2
N5 N -0.0520(2) 0.5046(2) 0.21654(18) 0.0130(4) Uani 1 1 d . A 2
N2 N -0.2128(2) 0.30383(19) 0.04561(17) 0.0124(4) Uani 1 1 d . A 2
N6 N 0.1529(2) 0.3824(2) 0.15921(19) 0.0137(4) Uani 1 1 d . B 2
N4 N -0.1229(2) 0.65220(19) 0.09895(18) 0.0136(4) Uani 1 1 d . . 2
C2 C 0.4144(3) 0.7961(2) 0.1605(2) 0.0139(5) Uani 1 1 d . . 2
N8 N -0.0653(3) 0.1128(2) -0.0448(2) 0.0221(5) Uani 1 1 d . C 2
C23 C 0.2814(3) 0.3809(2) 0.1539(2) 0.0139(5) Uani 1 1 d . B 2
N7 N 0.2963(3) 0.6333(2) 0.3854(2) 0.0236(5) Uani 1 1 d . D 2
C1 C 0.5659(3) 0.9025(2) 0.2200(2) 0.0185(5) Uani 1 1 d . E 2
H1A H 0.6121 0.9107 0.3016 0.028 Uiso 1 1 calc R E 2
H1B H 0.5545 0.9758 0.2147 0.028 Uiso 1 1 calc R E 2
H1C H 0.6272 0.8886 0.1815 0.028 Uiso 1 1 calc R E 2
C13 C -0.2004(3) 0.1886(2) 0.1838(2) 0.0160(5) Uani 1 1 d . A 2
H13 H -0.2620 0.1143 0.1230 0.019 Uiso 1 1 calc R A 2
C16 C -0.0240(3) 0.4056(2) 0.3639(2) 0.0166(5) Uani 1 1 d . A 2
H16 H 0.0359 0.4798 0.4253 0.020 Uiso 1 1 calc R A 2
C15 C -0.0567(3) 0.3000(3) 0.3884(2) 0.0194(6) Uani 1 1 d . A 2
H15 H -0.0188 0.3019 0.4661 0.023 Uiso 1 1 calc R A 2
C10 C -0.1118(3) 0.7686(2) 0.2801(2) 0.0166(5) Uani 1 1 d . F 2
H10 H -0.2154 0.7330 0.2488 0.020 Uiso 1 1 calc R F 2
C12 C -0.1659(2) 0.2941(2) 0.1582(2) 0.0123(5) Uani 1 1 d . A 2
C6 C 0.1140(3) 0.7827(2) 0.2619(2) 0.0127(5) Uani 1 1 d . F 2
C17 C -0.0785(3) 0.4033(2) 0.2502(2) 0.0135(5) Uani 1 1 d . A 2
C20 C 0.5421(3) 0.3842(3) 0.1431(2) 0.0206(6) Uani 1 1 d . B 2
H20 H 0.6310 0.3862 0.1407 0.025 Uiso 1 1 calc R B 2
C3 C 0.3361(3) 0.8200(2) 0.2374(2) 0.0143(5) Uani 1 1 d . G 2
H3A H 0.3885 0.8145 0.3132 0.017 Uiso 1 1 calc R G 2
H3B H 0.3465 0.9034 0.2515 0.017 Uiso 1 1 calc R G 2
C4 C -0.3436(3) 0.1971(2) -0.0398(2) 0.0133(5) Uani 1 1 d . . 2
H4A H -0.4177 0.1806 -0.0080 0.016 Uiso 1 1 calc R . 2
H4B H -0.3169 0.1284 -0.0486 0.016 Uiso 1 1 calc R . 2
C18 C 0.3704(3) 0.4760(2) 0.1302(2) 0.0137(5) Uani 1 1 d . B 2
C5 C 0.4471(3) 0.6850(2) 0.1541(2) 0.0142(5) Uani 1 1 d . H 2
H5A H 0.4988 0.6813 0.1036 0.017 Uiso 1 1 calc R H 2
H5B H 0.5155 0.6965 0.2327 0.017 Uiso 1 1 calc R H 2
C8 C 0.1176(3) 0.9071(2) 0.4349(2) 0.0187(6) Uani 1 1 d . F 2
H8 H 0.1726 0.9672 0.5093 0.022 Uiso 1 1 calc R F 2
C7 C 0.1893(3) 0.8721(2) 0.3719(2) 0.0161(5) Uani 1 1 d . F 2
H7 H 0.2929 0.9098 0.4042 0.019 Uiso 1 1 calc R F 2
C11 C -0.0429(3) 0.7329(2) 0.2144(2) 0.0130(5) Uani 1 1 d . F 2
C19 C 0.5001(3) 0.4758(3) 0.1275(2) 0.0172(5) Uani 1 1 d . B 2
H19 H 0.5616 0.5402 0.1146 0.021 Uiso 1 1 calc R B 2
C14 C -0.1447(3) 0.1920(2) 0.2986(2) 0.0187(5) Uani 1 1 d . A 2
H14 H -0.1674 0.1197 0.3152 0.022 Uiso 1 1 calc R A 2
C26 C -0.0486(3) 0.0508(3) -0.1116(3) 0.0221(6) Uani 1 1 d . C 2
C9 C -0.0333(3) 0.8551(2) 0.3905(2) 0.0185(6) Uani 1 1 d . F 2
H9 H -0.0824 0.8778 0.4342 0.022 Uiso 1 1 calc R F 2
C21 C 0.4535(3) 0.2901(3) 0.1622(2) 0.0219(6) Uani 1 1 d . B 2
H21 H 0.4796 0.2258 0.1706 0.026 Uiso 1 1 calc R B 2
C22 C 0.3264(3) 0.2899(3) 0.1690(2) 0.0190(6) Uani 1 1 d . B 2
H22 H 0.2679 0.2258 0.1844 0.023 Uiso 1 1 calc R B 2
C24 C 0.3502(3) 0.7038(3) 0.4755(3) 0.0256(6) Uani 1 1 d . D 2
C27 C -0.0256(4) -0.0264(3) -0.1966(3) 0.0331(7) Uani 1 1 d . C 2
H27A H -0.1187 -0.0758 -0.2642 0.050 Uiso 1 1 calc R C 2
H27B H 0.0137 -0.0778 -0.1621 0.050 Uiso 1 1 calc R C 2
H27C H 0.0438 0.0226 -0.2205 0.050 Uiso 1 1 calc R C 2
C25 C 0.4206(4) 0.7940(4) 0.5901(3) 0.0446(9) Uani 1 1 d . D 2
H25A H 0.4481 0.8735 0.5830 0.067 Uiso 1 1 calc R D 2
H25B H 0.5083 0.7867 0.6373 0.067 Uiso 1 1 calc R D 2
H25C H 0.3529 0.7827 0.6270 0.067 Uiso 1 1 calc R D 2
O1 O 0.0000 0.5000 0.0000 0.0120(5) Uani 1 2 d S . 2
H6 H 0.128(3) 0.338(3) 0.196(3) 0.019(8) Uiso 1 1 d . I 2
H4 H -0.204(4) 0.656(3) 0.069(3) 0.029(9) Uiso 1 1 d . J 2
H5 H -0.033(3) 0.570(3) 0.270(3) 0.026(9) Uiso 1 1 d . K 2
N9 N 0.6885(4) 0.7768(3) 0.5260(3) 0.0599(6) Uani 1 1 d . L 2
C28 C 0.6573(5) 0.5637(4) 0.4368(4) 0.0599(6) Uani 1 1 d . L 2
H28A H 0.5988 0.5365 0.3531 0.090 Uiso 1 1 calc R L 2
H28B H 0.6076 0.5101 0.4701 0.090 Uiso 1 1 calc R L 2
H28C H 0.7534 0.5632 0.4518 0.090 Uiso 1 1 calc R L 2
C29 C 0.6749(5) 0.6811(4) 0.4882(4) 0.0599(6) Uani 1 1 d . L 2
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'
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
N6 Mn1 N1 169.47(8) . .
N6 Mn1 N3 77.63(8) . .
N1 Mn1 N3 92.47(8) . .
N6 Mn1 O1 89.24(6) . .
N1 Mn1 O1 85.91(5) . .
N3 Mn1 O1 82.66(5) . .
N6 Mn1 N5 93.03(8) . .
N1 Mn1 N5 95.68(8) . .
N3 Mn1 N5 163.30(8) . .
O1 Mn1 N5 83.40(5) . .
N6 Mn1 N7 97.22(9) . .
N1 Mn1 N7 88.63(8) . .
N3 Mn1 N7 104.41(8) . .
O1 Mn1 N7 171.27(6) . .
N5 Mn1 N7 90.37(8) . .
N6 Mn1 Mn2 95.69(6) . .
N1 Mn1 Mn2 87.24(5) . .
N3 Mn1 Mn2 126.20(5) . .
O1 Mn1 Mn2 43.619(9) . .
N5 Mn1 Mn2 40.11(5) . .
N7 Mn1 Mn2 129.34(6) . .
N6 Mn1 Mn3 44.48(6) . .
N1 Mn1 Mn3 131.56(5) . .
N3 Mn1 Mn3 83.16(5) . .
O1 Mn1 Mn3 45.651(11) . .
N5 Mn1 Mn3 80.52(6) . .
N7 Mn1 Mn3 139.25(7) . .
Mn2 Mn1 Mn3 59.084(12) . .
N6 Mn1 Mn2 83.35(6) . 2_565
N1 Mn1 Mn2 86.79(5) . 2_565
N3 Mn1 Mn2 40.52(5) . 2_565
O1 Mn1 Mn2 42.241(12) . 2_565
N5 Mn1 Mn2 125.39(5) . 2_565
N7 Mn1 Mn2 144.22(6) . 2_565
Mn2 Mn1 Mn2 85.860(15) . 2_565
Mn3 Mn1 Mn2 59.338(13) . 2_565
N5 Mn2 N4 87.48(9) . .
N5 Mn2 N2 80.75(9) . .
N4 Mn2 N2 166.78(8) . .
N5 Mn2 N3 171.15(9) . 2_565
N4 Mn2 N3 95.58(8) . 2_565
N2 Mn2 N3 95.23(8) . 2_565
N5 Mn2 O1 95.98(6) . .
N4 Mn2 O1 91.37(6) . .
N2 Mn2 O1 95.79(6) . .
N3 Mn2 O1 92.25(6) 2_565 .
N5 Mn2 Mn3 87.37(6) . .
N4 Mn2 Mn3 137.15(6) . .
N2 Mn2 Mn3 48.73(6) . .
N3 Mn2 Mn3 95.92(6) 2_565 .
O1 Mn2 Mn3 47.061(11) . .
N5 Mn2 Mn1 48.53(6) . .
N4 Mn2 Mn1 84.06(6) . .
N2 Mn2 Mn1 92.52(6) . .
N3 Mn2 Mn1 139.99(6) 2_565 .
O1 Mn2 Mn1 47.867(13) . .
Mn3 Mn2 Mn1 61.362(14) . .
N5 Mn2 Mn3 100.80(7) . 2_565
N4 Mn2 Mn3 46.50(6) . 2_565
N2 Mn2 Mn3 141.84(6) . 2_565
N3 Mn2 Mn3 87.26(6) 2_565 2_565
O1 Mn2 Mn3 46.051(11) . 2_565
Mn3 Mn2 Mn3 93.112(17) . 2_565
Mn1 Mn2 Mn3 63.662(13) . 2_565
N5 Mn2 Mn1 141.77(6) . 2_565
N4 Mn2 Mn1 97.65(6) . 2_565
N2 Mn2 Mn1 95.33(6) . 2_565
N3 Mn2 Mn1 46.10(6) 2_565 2_565
O1 Mn2 Mn1 46.273(10) . 2_565
Mn3 Mn2 Mn1 63.311(12) . 2_565
Mn1 Mn2 Mn1 94.140(15) . 2_565
Mn3 Mn2 Mn1 59.929(13) 2_565 2_565
N6 Mn3 N1 169.13(8) . 2_565
N6 Mn3 O1 89.68(6) . .
N1 Mn3 O1 87.39(6) 2_565 .
N6 Mn3 N4 92.08(8) . 2_565
N1 Mn3 N4 77.17(8) 2_565 2_565
O1 Mn3 N4 82.73(6) . 2_565
N6 Mn3 N2 98.81(8) . .
N1 Mn3 N2 91.42(7) 2_565 .
O1 Mn3 N2 85.91(5) . .
N4 Mn3 N2 164.21(8) 2_565 .
N6 Mn3 N8 95.25(8) . .
N1 Mn3 N8 87.08(8) 2_565 .
O1 Mn3 N8 173.80(6) . .
N4 Mn3 N8 93.31(8) 2_565 .
N2 Mn3 N8 97.03(8) . .
N6 Mn3 Mn2 95.58(6) . .
N1 Mn3 Mn2 89.55(5) 2_565 .
O1 Mn3 Mn2 43.897(11) . .
N4 Mn3 Mn2 125.80(6) 2_565 .
N2 Mn3 Mn2 42.01(5) . .
N8 Mn3 Mn2 138.82(6) . .
N6 Mn3 Mn2 84.04(6) . 2_565
N1 Mn3 Mn2 86.68(6) 2_565 2_565
O1 Mn3 Mn2 42.991(11) . 2_565
N4 Mn3 Mn2 40.75(6) 2_565 2_565
N2 Mn3 Mn2 128.90(6) . 2_565
N8 Mn3 Mn2 133.75(6) . 2_565
Mn2 Mn3 Mn2 86.889(17) . 2_565
N6 Mn3 Mn1 43.85(6) . .
N1 Mn3 Mn1 134.11(6) 2_565 .
O1 Mn3 Mn1 46.725(11) . .
N4 Mn3 Mn1 93.63(6) 2_565 .
N2 Mn3 Mn1 86.47(5) . .
N8 Mn3 Mn1 138.70(6) . .
Mn2 Mn3 Mn1 59.555(14) . .
Mn2 Mn3 Mn1 60.734(14) 2_565 .
C6 N1 C3 113.2(2) . .
C6 N1 Mn3 107.55(14) . 2_565
C3 N1 Mn3 121.08(15) . 2_565
C6 N1 Mn1 110.59(16) . .
C3 N1 Mn1 108.37(15) . .
Mn3 N1 Mn1 94.31(8) 2_565 .
C18 N3 C5 111.24(18) . .
C18 N3 Mn2 113.92(15) . 2_565
C5 N3 Mn2 113.93(15) . 2_565
C18 N3 Mn1 106.99(15) . .
C5 N3 Mn1 116.18(15) . .
Mn2 N3 Mn1 93.38(8) 2_565 .
C17 N5 Mn2 115.25(16) . .
C17 N5 Mn1 111.91(15) . .
Mn2 N5 Mn1 91.36(8) . .
C17 N5 H5 114(2) . .
Mn2 N5 H5 119(2) . .
Mn1 N5 H5 101(2) . .
C12 N2 C4 111.8(2) . .
C12 N2 Mn2 111.95(16) . .
C4 N2 Mn2 125.94(15) . .
C12 N2 Mn3 106.66(14) . .
C4 N2 Mn3 106.90(15) . .
Mn2 N2 Mn3 89.25(8) . .
C23 N6 Mn1 111.52(17) . .
C23 N6 Mn3 112.89(16) . .
Mn1 N6 Mn3 91.68(8) . .
C23 N6 H6 108(2) . .
Mn1 N6 H6 124(2) . .
Mn3 N6 H6 107(2) . .
C11 N4 Mn2 124.17(16) . .
C11 N4 Mn3 106.61(15) . 2_565
Mn2 N4 Mn3 92.75(8) . 2_565
C11 N4 H4 110(2) . .
Mn2 N4 H4 105(2) . .
Mn3 N4 H4 119(2) 2_565 .
C4 C2 C5 111.8(2) 2_565 .
C4 C2 C3 113.0(2) 2_565 .
C5 C2 C3 116.4(2) . .
C4 C2 C1 104.9(2) 2_565 .
C5 C2 C1 104.79(19) . .
C3 C2 C1 104.6(2) . .
C26 N8 Mn3 130.0(2) . .
N6 C23 C22 123.4(2) . .
N6 C23 C18 118.5(2) . .
C22 C23 C18 118.1(2) . .
C24 N7 Mn1 154.0(2) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C12 C13 C14 120.4(2) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C16 C17 120.4(2) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C14 C15 C16 119.7(2) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C11 C10 C9 122.0(2) . .
C11 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C13 C12 C17 118.6(2) . .
C13 C12 N2 126.4(2) . .
C17 C12 N2 115.0(2) . .
N1 C6 C7 125.1(2) . .
N1 C6 C11 118.3(2) . .
C7 C6 C11 116.6(2) . .
C16 C17 N5 124.8(2) . .
C16 C17 C12 120.5(2) . .
N5 C17 C12 114.7(2) . .
C21 C20 C19 119.4(2) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
N1 C3 C2 117.9(2) . .
N1 C3 H3A 107.8 . .
C2 C3 H3A 107.8 . .
N1 C3 H3B 107.8 . .
C2 C3 H3B 107.8 . .
H3A C3 H3B 107.2 . .
N2 C4 C2 116.2(2) . 2_565
N2 C4 H4A 108.2 . .
C2 C4 H4A 108.2 2_565 .
N2 C4 H4B 108.2 . .
C2 C4 H4B 108.2 2_565 .
H4A C4 H4B 107.4 . .
C19 C18 C23 118.5(2) . .
C19 C18 N3 123.5(2) . .
C23 C18 N3 118.1(2) . .
N3 C5 C2 117.59(19) . .
N3 C5 H5A 107.9 . .
C2 C5 H5A 107.9 . .
N3 C5 H5B 107.9 . .
C2 C5 H5B 107.9 . .
H5A C5 H5B 107.2 . .
C9 C8 C7 120.6(2) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C7 C6 122.3(2) . .
C8 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
C10 C11 N4 121.8(2) . .
C10 C11 C6 119.8(2) . .
N4 C11 C6 118.3(2) . .
C20 C19 C18 122.0(3) . .
C20 C19 H19 119.0 . .
C18 C19 H19 119.0 . .
C15 C14 C13 120.4(3) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
N8 C26 C27 179.1(3) . .
C8 C9 C10 118.6(2) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
C20 C21 C22 119.8(3) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C21 C22 C23 122.1(3) . .
C21 C22 H22 118.9 . .
C23 C22 H22 118.9 . .
N7 C24 C25 179.3(3) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
Mn2 O1 Mn2 180.0 . 2_565
Mn2 O1 Mn3 90.957(14) . 2_565
Mn2 O1 Mn3 89.042(14) 2_565 2_565
Mn2 O1 Mn3 89.041(14) . .
Mn2 O1 Mn3 90.959(14) 2_565 .
Mn3 O1 Mn3 180.0 2_565 .
Mn2 O1 Mn1 88.514(16) . .
Mn2 O1 Mn1 91.487(16) 2_565 .
Mn3 O1 Mn1 92.376(14) 2_565 .
Mn3 O1 Mn1 87.624(14) . .
Mn2 O1 Mn1 91.488(16) . 2_565
Mn2 O1 Mn1 88.512(16) 2_565 2_565
Mn3 O1 Mn1 87.624(14) 2_565 2_565
Mn3 O1 Mn1 92.376(14) . 2_565
Mn1 O1 Mn1 180.0 . 2_565
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C29 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N9 C29 C28 177.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N6 2.158(2) .
Mn1 N1 2.224(2) .
Mn1 N3 2.266(2) .
Mn1 O1 2.2694(4) .
Mn1 N5 2.293(2) .
Mn1 N7 2.301(2) .
Mn1 Mn2 3.0591(6) .
Mn1 Mn3 3.1143(6) .
Mn1 Mn2 3.1394(6) 2_565
Mn2 N5 1.971(2) .
Mn2 N4 2.023(2) .
Mn2 N2 2.038(2) .
Mn2 N3 2.043(2) 2_565
Mn2 O1 2.1111(4) .
Mn2 Mn3 3.0442(6) .
Mn2 Mn3 3.0955(6) 2_565
Mn2 Mn1 3.1394(6) 2_565
Mn3 N6 2.183(2) .
Mn3 N1 2.204(2) 2_565
Mn3 O1 2.2289(5) .
Mn3 N4 2.248(2) 2_565
Mn3 N2 2.288(2) .
Mn3 N8 2.358(2) .
Mn3 Mn2 3.0956(6) 2_565
N1 C6 1.402(3) .
N1 C3 1.475(3) .
N1 Mn3 2.203(2) 2_565
N3 C18 1.441(3) .
N3 C5 1.480(3) .
N3 Mn2 2.043(2) 2_565
N5 C17 1.403(3) .
N5 H5 0.88(3) .
N2 C12 1.427(3) .
N2 C4 1.474(3) .
N6 C23 1.399(3) .
N6 H6 0.84(3) .
N4 C11 1.417(3) .
N4 Mn3 2.248(2) 2_565
N4 H4 0.85(3) .
C2 C4 1.535(3) 2_565
C2 C5 1.538(3) .
C2 C3 1.541(3) .
C2 C1 1.544(3) .
N8 C26 1.145(4) .
C23 C22 1.399(4) .
C23 C18 1.429(4) .
N7 C24 1.143(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C13 C12 1.397(4) .
C13 C14 1.400(4) .
C13 H13 0.9500 .
C16 C15 1.390(4) .
C16 C17 1.390(3) .
C16 H16 0.9500 .
C15 C14 1.387(4) .
C15 H15 0.9500 .
C10 C11 1.392(3) .
C10 C9 1.397(4) .
C10 H10 0.9500 .
C12 C17 1.408(4) .
C6 C7 1.407(3) .
C6 C11 1.438(3) .
C20 C21 1.382(4) .
C20 C19 1.391(4) .
C20 H20 0.9500 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C2 1.535(3) 2_565
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C18 C19 1.395(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C8 C9 1.384(4) .
C8 C7 1.390(4) .
C8 H8 0.9500 .
C7 H7 0.9500 .
C19 H19 0.9500 .
C14 H14 0.9500 .
C26 C27 1.457(4) .
C9 H9 0.9500 .
C21 C22 1.385(4) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C24 C25 1.455(4) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
O1 Mn2 2.1111(4) 2_565
O1 Mn3 2.2289(5) 2_565
O1 Mn1 2.2694(4) 2_565
N9 C29 1.146(5) .
C28 C29 1.418(6) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
