#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:06:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/64/4336458.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_4336458
loop_
_publ_author_name
'Sotiris Zartilas'
'Constantina Papatriantafyllopoulou'
'Theocharis C. Stamatatos'
'Vassilios Nastopoulos'
'Eduard Cremades'
'Eliseo Ruiz'
'George Christou'
'Christos Lampropoulos'
'Anastasios J. Tasiopoulos'
_publ_section_title
;
 A MnII6MnIII6 Single-Strand Molecular Wheel with a Reuleaux Triangular
 Topology: Synthesis, Structure, Magnetism, and DFT Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12070
_journal_page_last               12079
_journal_paper_doi               10.1021/ic401872c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C90 H132 Mn12 N6 O42, 3(C2 H3 N)'
_chemical_formula_sum            'C96 H141 Mn12 N9 O42'
_chemical_formula_weight         2752.46
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   33.7355(11)
_cell_length_b                   33.7355(11)
_cell_length_c                   17.8948(7)
_cell_measurement_reflns_used    16778
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4737
_cell_measurement_theta_min      3.0181
_cell_volume                     17637.3(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
; 
PLATON (Spek, 1990); MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method       'ω/φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            77469
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       prism
_exptl_crystal_F_000             8496
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6867
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0385
_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)+(0.0309P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                5090
_reflns_number_total             6867
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic401872c_si_002.cif
_cod_data_source_block           sz172
_cod_original_cell_volume        17637.3(14)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4336458
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'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+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'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+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'
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
C1 C 0.90013(19) 0.69931(19) 0.9970(3) 0.0310(14) Uani 1 1 d .
H1 H 0.9136 0.7218 1.0334 0.037 Uiso 1 1 calc R
C2 C 0.87355(19) 0.6549(2) 1.0193(3) 0.0334(14) Uani 1 1 d .
H2 H 0.8695 0.6473 1.0697 0.040 Uiso 1 1 calc R
C3 C 0.85328(18) 0.62223(19) 0.9667(4) 0.0302(14) Uani 1 1 d .
H3 H 0.8343 0.5918 0.9805 0.036 Uiso 1 1 calc R
C4 C 0.86081(19) 0.63413(19) 0.8932(3) 0.0311(15) Uani 1 1 d .
H4 H 0.8477 0.6120 0.8561 0.037 Uiso 1 1 calc R
C5 C 0.88783(18) 0.67903(18) 0.8752(3) 0.0273(14) Uani 1 1 d .
H5 H 0.8925 0.6868 0.8248 0.033 Uiso 1 1 calc R
C6 C 0.8043(2) 0.71557(19) 0.9539(3) 0.0338(15) Uani 1 1 d .
H6 H 0.8316 0.7156 0.9472 0.041 Uiso 1 1 calc R
C7 C 0.7680(2) 0.67753(19) 0.9825(3) 0.0342(15) Uani 1 1 d .
H7 H 0.7708 0.6522 0.9944 0.041 Uiso 1 1 calc R
C8 C 0.7279(2) 0.67647(18) 0.9937(3) 0.0354(16) Uani 1 1 d .
H8 H 0.7028 0.6508 1.0140 0.043 Uiso 1 1 calc R
C9 C 0.7255(2) 0.71468(19) 0.9740(4) 0.0426(17) Uani 1 1 d .
H9 H 0.6986 0.7155 0.9810 0.051 Uiso 1 1 calc R
C10 C 0.76326(17) 0.75134(17) 0.9437(3) 0.0264(14) Uani 1 1 d .
H10 H 0.7609 0.7765 0.9286 0.032 Uiso 1 1 calc R
C11 C 0.8588(2) 0.7606(2) 0.7577(3) 0.0366(16) Uani 1 1 d .
H11A H 0.8280 0.7352 0.7647 0.044 Uiso 1 1 calc R
H11B H 0.8758 0.7493 0.7298 0.044 Uiso 1 1 calc R
C12 C 0.8566(2) 0.7957(2) 0.7134(3) 0.0345(15) Uani 1 1 d .
H12A H 0.8477 0.7837 0.6632 0.041 Uiso 1 1 calc R
H12B H 0.8875 0.8216 0.7102 0.041 Uiso 1 1 calc R
C13 C 0.82550(17) 0.81427(18) 0.7371(3) 0.0218(13) Uani 1 1 d .
C14 C 0.83818(19) 0.85601(18) 0.6900(3) 0.0284(14) Uani 1 1 d .
H14A H 0.8313 0.8465 0.6383 0.034 Uiso 1 1 calc R
H14B H 0.8710 0.8764 0.6937 0.034 Uiso 1 1 calc R
C15 C 0.8144(2) 0.88269(18) 0.7104(3) 0.0325(15) Uani 1 1 d .
H15A H 0.8193 0.9042 0.6707 0.039 Uiso 1 1 calc R
H15B H 0.7818 0.8617 0.7145 0.039 Uiso 1 1 calc R
C16 C 0.77582(18) 0.77802(19) 0.7301(3) 0.0345(15) Uani 1 1 d .
H16A H 0.7570 0.7901 0.7474 0.052 Uiso 1 1 calc R
H16B H 0.7700 0.7520 0.7599 0.052 Uiso 1 1 calc R
H16C H 0.7689 0.7690 0.6788 0.052 Uiso 1 1 calc R
C17 C 0.9132(2) 0.8260(2) 1.0282(3) 0.0344(15) Uani 1 1 d .
H17A H 0.9401 0.8268 1.0492 0.041 Uiso 1 1 calc R
H17B H 0.8874 0.8067 1.0601 0.041 Uiso 1 1 calc R
C18 C 0.92017(19) 0.8735(2) 1.0291(3) 0.0328(15) Uani 1 1 d .
H18A H 0.9434 0.8914 0.9923 0.039 Uiso 1 1 calc R
H18B H 0.9324 0.8867 1.0776 0.039 Uiso 1 1 calc R
C19 C 0.87863(18) 0.87927(19) 1.0139(3) 0.0267(14) Uani 1 1 d U
C20 C 0.8963(2) 0.92988(19) 1.0064(3) 0.0377(16) Uani 1 1 d U
H20A H 0.9206 0.9421 0.9694 0.045 Uiso 1 1 calc R
H20B H 0.9098 0.9443 1.0538 0.045 Uiso 1 1 calc R
C21 C 0.8616(2) 0.9435(2) 0.9845(3) 0.0413(17) Uani 1 1 d .
H21A H 0.8360 0.9296 1.0191 0.050 Uiso 1 1 calc R
H21B H 0.8754 0.9765 0.9890 0.050 Uiso 1 1 calc R
C22 C 0.8429(2) 0.8573(2) 1.0731(3) 0.0503(19) Uani 1 1 d .
H22A H 0.8325 0.8252 1.0749 0.075 Uiso 1 1 calc R
H22B H 0.8176 0.8618 1.0617 0.075 Uiso 1 1 calc R
H22C H 0.8557 0.8710 1.1206 0.075 Uiso 1 1 calc R
C23 C 1.06610(19) 0.8181(2) 1.0106(4) 0.0408(17) Uani 1 1 d .
H23A H 1.0711 0.7928 1.0036 0.061 Uiso 1 1 calc R
H23B H 1.0711 0.8274 1.0621 0.061 Uiso 1 1 calc R
H23C H 1.0870 0.8432 0.9797 0.061 Uiso 1 1 calc R
C24 C 1.01816(19) 0.80428(18) 0.9895(3) 0.0230(13) Uani 1 1 d .
C25 C 0.9984(2) 0.92765(18) 0.7785(4) 0.0409(17) Uani 1 1 d .
H25A H 1.0106 0.9205 0.7353 0.061 Uiso 1 1 calc R
H25B H 1.0231 0.9477 0.8108 0.061 Uiso 1 1 calc R
H25C H 0.9818 0.9424 0.7631 0.061 Uiso 1 1 calc R
C26 C 0.96673(19) 0.88402(18) 0.8199(3) 0.0235(13) Uani 1 1 d .
C27 C 0.68655(18) 0.81603(19) 0.8492(4) 0.0413(17) Uani 1 1 d .
H27A H 0.6841 0.7873 0.8621 0.062 Uiso 1 1 calc R
H27B H 0.6770 0.8150 0.7984 0.062 Uiso 1 1 calc R
H27C H 0.6673 0.8218 0.8817 0.062 Uiso 1 1 calc R
C28 C 0.73498(17) 0.85337(18) 0.8576(3) 0.0218(13) Uani 1 1 d .
C29 C 0.7665(2) 1.01943(19) 0.6656(3) 0.0370(15) Uani 1 1 d .
H29A H 0.7879 1.0473 0.6409 0.055 Uiso 1 1 calc R
H29B H 0.7400 1.0211 0.6801 0.055 Uiso 1 1 calc R
H29C H 0.7576 0.9941 0.6323 0.055 Uiso 1 1 calc R
C30 C 0.78863(17) 1.01291(19) 0.7342(3) 0.0202(13) Uani 1 1 d .
C31 C 0.6015(3) 0.6268(3) 1.0204(4) 0.069(2) Uani 1 1 d .
H31A H 0.5698 0.6175 1.0270 0.104 Uiso 1 1 calc R
H31B H 0.6044 0.6006 1.0081 0.104 Uiso 1 1 calc R
H31C H 0.6141 0.6488 0.9806 0.104 Uiso 1 1 calc R
C32 C 0.6262(3) 0.6472(3) 1.0889(5) 0.058(2) Uani 1 1 d .
N1 N 0.90777(14) 0.71204(14) 0.9244(2) 0.0194(10) Uani 1 1 d .
N2 N 0.80282(14) 0.75291(15) 0.9349(2) 0.0237(11) Uani 1 1 d .
N3 N 0.6448(3) 0.6624(3) 1.1434(5) 0.090(2) Uani 1 1 d .
O1 O 0.87940(11) 0.77534(11) 0.82824(18) 0.0198(8) Uani 1 1 d .
O2 O 0.83416(11) 0.82723(11) 0.81491(18) 0.0196(8) Uani 1 1 d .
O3 O 0.83072(12) 0.90692(11) 0.77879(19) 0.0220(9) Uani 1 1 d .
O4 O 0.90510(11) 0.80602(11) 0.95647(18) 0.0209(8) Uani 1 1 d .
O5 O 0.85786(11) 0.85690(12) 0.94380(19) 0.0213(9) Uani 1 1 d .
O6 O 0.84523(12) 0.93057(12) 0.91199(19) 0.0265(9) Uani 1 1 d .
O7 O 1.01073(11) 0.80847(11) 0.9188(2) 0.0217(9) Uani 1 1 d .
O8 O 0.98775(13) 0.79119(13) 1.0357(2) 0.0331(10) Uani 1 1 d .
O9 O 0.97997(11) 0.85537(11) 0.83190(19) 0.0204(8) Uani 1 1 d .
O10 O 0.92852(12) 0.87783(11) 0.83919(19) 0.0243(9) Uani 1 1 d .
O11 O 0.76307(12) 0.84194(11) 0.88303(19) 0.0252(9) Uani 1 1 d .
O12 O 0.74436(12) 0.89249(12) 0.8392(2) 0.0261(9) Uani 1 1 d .
O13 O 0.78911(12) 0.97603(11) 0.7407(2) 0.0222(9) Uani 1 1 d .
O14 O 0.80490(11) 1.04482(11) 0.7813(2) 0.0226(9) Uani 1 1 d .
Mn1 Mn 0.94188(3) 0.78506(2) 0.88210(5) 0.01860(19) Uani 1 1 d .
Mn2 Mn 0.86885(3) 0.81451(3) 0.88687(4) 0.01886(19) Uani 1 1 d .
Mn3 Mn 0.83454(3) 0.87755(3) 0.86460(4) 0.0185(2) Uani 1 1 d .
Mn4 Mn 0.81150(3) 0.95308(3) 0.83191(4) 0.0201(2) 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'
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
N1 C1 C2 123.1(5) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 118.7(6) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 119.3(5) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 118.7(6) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
N1 C5 C4 124.1(6) . .
N1 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
N2 C6 C7 123.4(5) . .
N2 C6 H6 118.3 . .
C7 C6 H6 118.3 . .
C8 C7 C6 119.9(5) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 C9 117.7(5) . .
C7 C8 H8 121.1 . .
C9 C8 H8 121.1 . .
C10 C9 C8 118.8(5) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
N2 C10 C9 123.5(5) . .
N2 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
O1 C11 C12 114.7(5) . .
O1 C11 H11A 108.6 . .
C12 C11 H11A 108.6 . .
O1 C11 H11B 108.6 . .
C12 C11 H11B 108.6 . .
H11A C11 H11B 107.6 . .
C11 C12 C13 120.5(5) . .
C11 C12 H12A 107.2 . .
C13 C12 H12A 107.2 . .
C11 C12 H12B 107.2 . .
C13 C12 H12B 107.2 . .
H12A C12 H12B 106.8 . .
O2 C13 C16 107.4(4) . .
O2 C13 C14 109.6(4) . .
C16 C13 C14 113.1(5) . .
O2 C13 C12 108.4(4) . .
C16 C13 C12 111.0(5) . .
C14 C13 C12 107.2(4) . .
C13 C14 C15 115.6(5) . .
C13 C14 H14A 108.4 . .
C15 C14 H14A 108.4 . .
C13 C14 H14B 108.4 . .
C15 C14 H14B 108.4 . .
H14A C14 H14B 107.4 . .
O3 C15 C14 112.4(4) . .
O3 C15 H15A 109.1 . .
C14 C15 H15A 109.1 . .
O3 C15 H15B 109.1 . .
C14 C15 H15B 109.1 . .
H15A C15 H15B 107.9 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O4 C17 C18 114.2(5) . .
O4 C17 H17A 108.7 . .
C18 C17 H17A 108.7 . .
O4 C17 H17B 108.7 . .
C18 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
C17 C18 C19 118.0(5) . .
C17 C18 H18A 107.8 . .
C19 C18 H18A 107.8 . .
C17 C18 H18B 107.8 . .
C19 C18 H18B 107.8 . .
H18A C18 H18B 107.1 . .
O5 C19 C22 107.2(5) . .
O5 C19 C20 109.1(4) . .
C22 C19 C20 112.9(5) . .
O5 C19 C18 108.7(4) . .
C22 C19 C18 111.9(5) . .
C20 C19 C18 106.9(5) . .
C19 C20 C21 116.1(5) . .
C19 C20 H20A 108.3 . .
C21 C20 H20A 108.3 . .
C19 C20 H20B 108.3 . .
C21 C20 H20B 108.3 . .
H20A C20 H20B 107.4 . .
O6 C21 C20 113.1(5) . .
O6 C21 H21A 108.9 . .
C20 C21 H21A 108.9 . .
O6 C21 H21B 108.9 . .
C20 C21 H21B 108.9 . .
H21A C21 H21B 107.8 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O8 C24 O7 121.5(5) . .
O8 C24 C23 121.9(5) . .
O7 C24 C23 116.5(5) . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O10 C26 O9 123.6(5) . .
O10 C26 C25 117.9(5) . .
O9 C26 C25 118.5(5) . .
C28 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C28 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O12 C28 O11 125.9(5) . .
O12 C28 C27 117.5(5) . .
O11 C28 C27 116.6(5) . .
C30 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C30 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O14 C30 O13 124.7(5) . .
O14 C30 C29 117.1(5) . .
O13 C30 C29 118.1(5) . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N3 C32 C31 178.5(11) . .
C5 N1 C1 116.1(5) . .
C5 N1 Mn1 117.7(4) . .
C1 N1 Mn1 125.4(4) . .
C10 N2 C6 116.6(5) . .
C10 N2 Mn2 125.4(4) . .
C6 N2 Mn2 118.0(4) . .
C11 O1 Mn2 121.5(3) . .
C11 O1 Mn1 135.8(3) . .
Mn2 O1 Mn1 99.06(14) . .
C13 O2 Mn3 128.9(3) . .
C13 O2 Mn2 129.0(3) . .
Mn3 O2 Mn2 98.73(15) . .
C15 O3 Mn3 120.8(3) . .
C15 O3 Mn4 128.2(3) . .
Mn3 O3 Mn4 98.31(15) . .
C17 O4 Mn2 121.3(3) . .
C17 O4 Mn1 135.2(3) . .
Mn2 O4 Mn1 99.59(15) . .
C19 O5 Mn3 129.1(3) . .
C19 O5 Mn2 128.2(3) . .
Mn3 O5 Mn2 98.32(16) . .
C21 O6 Mn3 125.9(3) . .
C21 O6 Mn4 134.0(3) . .
Mn3 O6 Mn4 98.73(15) . .
C24 O7 Mn1 119.0(3) . .
C24 O7 Mn4 135.5(3) . 2_765
Mn1 O7 Mn4 98.73(14) . 2_765
C26 O9 Mn4 134.9(3) . 2_765
C26 O9 Mn1 129.7(3) . .
Mn4 O9 Mn1 94.65(13) 2_765 .
C26 O10 Mn2 128.6(3) . .
C28 O11 Mn3 125.6(3) . .
C28 O12 Mn4 127.7(3) . .
C30 O13 Mn4 128.4(3) . .
C30 O14 Mn1 135.0(3) . 3_675
O14 Mn1 O7 90.08(13) 2_765 .
O14 Mn1 O4 156.56(13) 2_765 .
O7 Mn1 O4 112.51(14) . .
O14 Mn1 O1 86.86(13) 2_765 .
O7 Mn1 O1 166.68(13) . .
O4 Mn1 O1 69.72(13) . .
O14 Mn1 O9 87.51(13) 2_765 .
O7 Mn1 O9 77.96(12) . .
O4 Mn1 O9 91.13(13) . .
O1 Mn1 O9 88.95(12) . .
O14 Mn1 N1 86.91(15) 2_765 .
O7 Mn1 N1 99.53(14) . .
O4 Mn1 N1 95.00(14) . .
O1 Mn1 N1 93.25(14) . .
O9 Mn1 N1 173.87(14) . .
O14 Mn1 Mn2 120.71(10) 2_765 .
O7 Mn1 Mn2 139.83(10) . .
O4 Mn1 Mn2 36.61(9) . .
O1 Mn1 Mn2 36.46(9) . .
O9 Mn1 Mn2 78.35(9) . .
N1 Mn1 Mn2 106.72(11) . .
O1 Mn2 O4 83.93(14) . .
O1 Mn2 O2 97.75(14) . .
O4 Mn2 O2 176.48(15) . .
O1 Mn2 O5 177.29(15) . .
O4 Mn2 O5 98.31(15) . .
O2 Mn2 O5 79.94(14) . .
O1 Mn2 O10 93.59(14) . .
O4 Mn2 O10 93.15(14) . .
O2 Mn2 O10 83.67(14) . .
O5 Mn2 O10 84.78(13) . .
O1 Mn2 N2 90.68(15) . .
O4 Mn2 N2 91.40(15) . .
O2 Mn2 N2 91.67(15) . .
O5 Mn2 N2 90.79(15) . .
O10 Mn2 N2 174.06(14) . .
O1 Mn2 Mn3 136.91(11) . .
O4 Mn2 Mn3 137.22(11) . .
O2 Mn2 Mn3 40.42(10) . .
O5 Mn2 Mn3 40.54(10) . .
O10 Mn2 Mn3 75.40(9) . .
N2 Mn2 Mn3 98.66(11) . .
O1 Mn2 Mn1 44.48(10) . .
O4 Mn2 Mn1 43.81(10) . .
O2 Mn2 Mn1 136.47(10) . .
O5 Mn2 Mn1 136.99(10) . .
O10 Mn2 Mn1 79.36(9) . .
N2 Mn2 Mn1 106.58(11) . .
Mn3 Mn2 Mn1 154.76(4) . .
O6 Mn3 O3 84.00(15) . .
O6 Mn3 O2 170.58(16) . .
O3 Mn3 O2 96.73(15) . .
O6 Mn3 O5 95.50(15) . .
O3 Mn3 O5 162.31(15) . .
O2 Mn3 O5 80.94(14) . .
O6 Mn3 O11 95.38(15) . .
O3 Mn3 O11 93.92(15) . .
O2 Mn3 O11 93.93(14) . .
O5 Mn3 O11 103.72(14) . .
O6 Mn3 Mn2 133.52(11) . .
O3 Mn3 Mn2 131.17(11) . .
O2 Mn3 Mn2 40.84(10) . .
O5 Mn3 Mn2 41.14(10) . .
O11 Mn3 Mn2 108.69(10) . .
O6 Mn3 Mn4 44.81(11) . .
O3 Mn3 Mn4 44.69(11) . .
O2 Mn3 Mn4 139.20(10) . .
O5 Mn3 Mn4 139.85(11) . .
O11 Mn3 Mn4 79.12(10) . .
Mn2 Mn3 Mn4 172.04(4) . .
O13 Mn4 O7 97.58(14) . 3_675
O13 Mn4 O12 89.75(14) . .
O7 Mn4 O12 94.05(13) 3_675 .
O13 Mn4 O3 102.39(14) . .
O7 Mn4 O3 159.93(13) 3_675 .
O12 Mn4 O3 84.07(13) . .
O13 Mn4 O6 168.88(14) . .
O7 Mn4 O6 91.18(13) 3_675 .
O12 Mn4 O6 96.47(14) . .
O3 Mn4 O6 69.27(13) . .
O13 Mn4 O9 88.28(13) . 3_675
O7 Mn4 O9 78.37(13) 3_675 3_675
O12 Mn4 O9 171.84(13) . 3_675
O3 Mn4 O9 104.09(13) . 3_675
O6 Mn4 O9 86.79(13) . 3_675
O13 Mn4 Mn3 137.79(10) . .
O7 Mn4 Mn3 123.08(10) 3_675 .
O12 Mn4 Mn3 77.56(9) . .
O3 Mn4 Mn3 37.00(9) . .
O6 Mn4 Mn3 36.46(9) . .
O9 Mn4 Mn3 109.04(9) 3_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.351(7) .
C1 C2 1.366(7) .
C1 H1 0.9300 .
C2 C3 1.346(8) .
C2 H2 0.9300 .
C3 C4 1.362(8) .
C3 H3 0.9300 .
C4 C5 1.360(7) .
C4 H4 0.9300 .
C5 N1 1.311(6) .
C5 H5 0.9300 .
C6 N2 1.329(6) .
C6 C7 1.354(7) .
C6 H6 0.9300 .
C7 C8 1.352(8) .
C7 H7 0.9300 .
C8 C9 1.378(7) .
C8 H8 0.9300 .
C9 C10 1.368(7) .
C9 H9 0.9300 .
C10 N2 1.318(6) .
C10 H10 0.9300 .
C11 O1 1.406(6) .
C11 C12 1.458(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.527(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O2 1.445(6) .
C13 C16 1.507(7) .
C13 C14 1.508(7) .
C14 C15 1.518(7) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O3 1.421(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 O4 1.411(6) .
C17 C18 1.498(8) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.534(7) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O5 1.451(6) .
C19 C22 1.493(8) .
C19 C20 1.506(8) .
C20 C21 1.509(7) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 O6 1.393(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.490(7) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 O8 1.215(6) .
C24 O7 1.311(6) .
C25 C26 1.511(7) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 O10 1.247(6) .
C26 O9 1.270(6) .
C27 C28 1.490(7) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 O12 1.238(6) .
C28 O11 1.272(6) .
C29 C30 1.508(7) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 O14 1.256(6) .
C30 O13 1.258(6) .
C31 C32 1.448(11) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 N3 1.134(9) .
N1 Mn1 2.265(4) .
N2 Mn2 2.322(4) .
O1 Mn2 1.856(3) .
O1 Mn1 2.188(3) .
O2 Mn3 1.911(3) .
O2 Mn2 1.927(3) .
O3 Mn3 1.867(3) .
O3 Mn4 2.181(3) .
O4 Mn2 1.865(3) .
O4 Mn1 2.165(3) .
O5 Mn3 1.913(3) .
O5 Mn2 1.937(3) .
O6 Mn3 1.845(3) .
O6 Mn4 2.188(4) .
O7 Mn1 2.148(3) .
O7 Mn4 2.166(4) 2_765
O9 Mn4 2.209(3) 2_765
O9 Mn1 2.244(3) .
O10 Mn2 2.246(4) .
O11 Mn3 2.114(3) .
O12 Mn4 2.167(4) .
O13 Mn4 2.102(4) .
O14 Mn1 2.132(3) 3_675
Mn1 O14 2.132(3) 2_765
Mn1 Mn2 3.0841(11) .
Mn2 Mn3 2.9127(10) .
Mn3 Mn4 3.0689(11) .
Mn4 O7 2.166(4) 3_675
Mn4 O9 2.209(3) 3_675
