#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:23:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179841 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/37/7013705.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_7013705
loop_
_publ_author_name
'Wittick, Lisa M.'
'Murray, Keith S.'
'Moubaraki, Boujemaa'
'Batten, Stuart R.'
'Spiccia, Leone'
'Berry, Kevin J.'
_publ_section_title
;
 Synthesis, structure and magnetism of new single molecule magnets
 composed of MnII2MnIII2 alkoxo-carboxylate bridged clusters capped by
 triethanolamine ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1003
_journal_page_last               1011
_journal_paper_doi               10.1039/b312672b
_journal_year                    2004
_chemical_formula_sum            'C54 H77 Mn4 N5 O20'
_chemical_formula_weight         1335.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 119.460(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.1516(9)
_cell_length_b                   8.6367(4)
_cell_length_c                   26.5200(2)
_cell_measurement_temperature    123(2)
_cell_volume                     6013.1(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2482
_diffrn_reflns_av_sigmaI/netI    0.3477
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            32410
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red-brown
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Fine Needles'
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7038
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.2956
_refine_ls_R_factor_gt           0.0778
_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)+(0.0619P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1750
_reflns_number_gt                2467
_reflns_number_total             7038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312672b.txt
_cod_data_source_block           Complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6013.1(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7013705
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 -0.07521(3) 0.52804(10) 0.37858(4) 0.0282(3) Uani 1 1 d . . .
Mn2 Mn 0.04037(3) 0.42575(10) 0.48545(4) 0.0265(3) Uani 1 1 d . . .
N1 N -0.1025(2) 0.3063(5) 0.3176(2) 0.0348(14) Uani 1 1 d . . .
O1 O -0.01080(14) 0.3508(4) 0.41444(16) 0.0286(10) Uani 1 1 d . . .
O2 O -0.06032(17) 0.5945(5) 0.30920(18) 0.0389(12) Uani 1 1 d . . .
H2 H -0.093(4) 0.659(10) 0.277(4) 0.15(4) Uiso 1 1 d . . .
O3 O -0.16113(15) 0.5582(6) 0.31490(19) 0.0385(12) Uani 1 1 d . . .
H3 H -0.168(2) 0.658(8) 0.298(3) 0.06(2) Uiso 1 1 d . . .
C1 C -0.0192(2) 0.2007(6) 0.3899(3) 0.0420(19) Uani 1 1 d . . .
H1A H -0.0037 0.1222 0.4210 0.050 Uiso 1 1 calc R . .
H1B H -0.0031 0.1918 0.3653 0.050 Uiso 1 1 calc R . .
C2 C -0.0756(2) 0.1723(7) 0.3541(3) 0.0424(19) Uani 1 1 d . . .
H2A H -0.0815 0.0806 0.3291 0.051 Uiso 1 1 calc R . .
H2B H -0.0896 0.1494 0.3801 0.051 Uiso 1 1 calc R . .
C3 C -0.0502(2) 0.4569(8) 0.2844(3) 0.049(2) Uani 1 1 d . . .
H3A H -0.0164 0.4143 0.3125 0.059 Uiso 1 1 calc R . .
H3B H -0.0491 0.4863 0.2489 0.059 Uiso 1 1 calc R . .
C4 C -0.0909(3) 0.3320(8) 0.2694(3) 0.053(2) Uani 1 1 d . . .
H4A H -0.1224 0.3631 0.2341 0.063 Uiso 1 1 calc R . .
H4B H -0.0789 0.2336 0.2610 0.063 Uiso 1 1 calc R . .
C5 C -0.1855(2) 0.4430(7) 0.2711(3) 0.0421(18) Uani 1 1 d . . .
H5A H -0.1842 0.4725 0.2358 0.051 Uiso 1 1 calc R . .
H5B H -0.2217 0.4321 0.2610 0.051 Uiso 1 1 calc R . .
C6 C -0.1578(2) 0.2940(7) 0.2949(3) 0.0419(19) Uani 1 1 d . . .
H6A H -0.1640 0.2584 0.3264 0.050 Uiso 1 1 calc R . .
H6B H -0.1717 0.2147 0.2640 0.050 Uiso 1 1 calc R . .
O4 O -0.09764(16) 0.7795(5) 0.3985(2) 0.0461(13) Uani 1 1 d . . .
O5 O -0.07806(15) 0.7641(4) 0.49340(19) 0.0394(12) Uani 1 1 d . . .
C7 C -0.1040(3) 0.8202(8) 0.4408(3) 0.0426(19) Uani 1 1 d . . .
C8 C -0.1464(2) 0.9212(7) 0.4312(3) 0.0391(18) Uani 1 1 d . . .
C9 C -0.1785(2) 0.9852(7) 0.3764(3) 0.0431(19) Uani 1 1 d . . .
H9 H -0.1728 0.9641 0.3449 0.052 Uiso 1 1 calc R . .
C10 C -0.2186(3) 1.0790(7) 0.3685(4) 0.049(2) Uani 1 1 d . . .
H10 H -0.2396 1.1245 0.3316 0.059 Uiso 1 1 calc R . .
C11 C -0.2290(3) 1.1083(7) 0.4124(4) 0.047(2) Uani 1 1 d . . .
H11 H -0.2572 1.1720 0.4054 0.056 Uiso 1 1 calc R . .
C12 C -0.1983(3) 1.0448(8) 0.4675(4) 0.064(2) Uani 1 1 d . . .
H12 H -0.2051 1.0626 0.4984 0.077 Uiso 1 1 calc R . .
C13 C -0.1571(2) 0.9536(7) 0.4748(3) 0.0393(18) Uani 1 1 d . . .
H13 H -0.1352 0.9118 0.5122 0.047 Uiso 1 1 calc R . .
N2 N 0.08646(18) 0.5663(6) 0.4525(2) 0.0322(13) Uani 1 1 d . . .
O6 O 0.09038(15) 0.5246(4) 0.55475(16) 0.0289(10) Uani 1 1 d . . .
O7 O -0.00277(13) 0.6111(4) 0.46006(15) 0.0243(10) Uani 1 1 d . . .
O8 O 0.1022(3) 0.6726(7) 0.3556(4) 0.108(3) Uani 1 1 d D . .
H8 H 0.110(3) 0.665(9) 0.329(3) 0.11(4) Uiso 1 1 d D . .
C14 C 0.1333(3) 0.5862(10) 0.5563(3) 0.071(3) Uani 1 1 d . . .
H14A H 0.1632 0.5262 0.5848 0.085 Uiso 1 1 calc R . .
H14B H 0.1376 0.6935 0.5712 0.085 Uiso 1 1 calc R . .
C15 C 0.1348(3) 0.5902(11) 0.5049(3) 0.075(3) Uani 1 1 d . . .
H15A H 0.1589 0.5098 0.5067 0.090 Uiso 1 1 calc R . .
H15B H 0.1486 0.6918 0.5021 0.090 Uiso 1 1 calc R . .
C16 C 0.0253(2) 0.7436(6) 0.4591(3) 0.0334(17) Uani 1 1 d . . .
H16A H 0.0489 0.7771 0.4993 0.040 Uiso 1 1 calc R . .
H16B H 0.0015 0.8298 0.4389 0.040 Uiso 1 1 calc R . .
C17 C 0.0556(2) 0.7069(7) 0.4284(3) 0.0376(18) Uani 1 1 d . . .
H17A H 0.0319 0.6920 0.3866 0.045 Uiso 1 1 calc R . .
H17B H 0.0782 0.7952 0.4329 0.045 Uiso 1 1 calc R . .
C18 C 0.1261(3) 0.5431(10) 0.3869(3) 0.070(3) Uani 1 1 d . . .
H18A H 0.1600 0.5704 0.4196 0.084 Uiso 1 1 calc R . .
H18B H 0.1308 0.4667 0.3621 0.084 Uiso 1 1 calc R . .
C19 C 0.0934(3) 0.4774(7) 0.4089(3) 0.056(2) Uani 1 1 d . . .
H19A H 0.1074 0.3748 0.4259 0.068 Uiso 1 1 calc R . .
H19B H 0.0592 0.4594 0.3752 0.068 Uiso 1 1 calc R . .
O9 O -0.12992(17) 0.7481(5) 0.22325(19) 0.0477(13) Uani 1 1 d . . .
O10 O -0.18603(16) 0.8149(5) 0.25030(19) 0.0398(12) Uani 1 1 d . . .
C20 C -0.1655(3) 0.8321(7) 0.2205(3) 0.0343(17) Uani 1 1 d . . .
C21 C -0.1828(2) 0.9633(6) 0.1772(3) 0.0298(16) Uani 1 1 d . . .
C22 C -0.1534(3) 1.0113(8) 0.1527(3) 0.054(2) Uani 1 1 d . . .
H22 H -0.1219 0.9614 0.1634 0.064 Uiso 1 1 calc R . .
C23 C -0.1697(4) 1.1310(9) 0.1130(4) 0.083(3) Uani 1 1 d . . .
H23 H -0.1497 1.1633 0.0963 0.099 Uiso 1 1 calc R . .
C24 C -0.2151(5) 1.2026(9) 0.0979(4) 0.089(3) Uani 1 1 d . . .
H24 H -0.2267 1.2840 0.0703 0.106 Uiso 1 1 calc R . .
C25 C -0.2441(3) 1.1584(9) 0.1221(4) 0.070(3) Uani 1 1 d . . .
H25 H -0.2750 1.2111 0.1123 0.084 Uiso 1 1 calc R . .
C26 C -0.2283(3) 1.0371(7) 0.1609(3) 0.0433(19) Uani 1 1 d . . .
H26 H -0.2490 1.0042 0.1766 0.052 Uiso 1 1 calc R . .
N3 N 0.0000 1.1417(14) 0.2500 0.148(6) Uani 1 2 d S . .
C27 C 0.0000 1.0096(18) 0.2500 0.084(4) Uani 1 2 d S . .
C28 C 0.0000 0.8463(13) 0.2500 0.094(4) Uani 1 2 d S . .
H28A H 0.0182 0.8085 0.2303 0.140 Uiso 0.50 1 calc PR . .
H28B H -0.0352 0.8085 0.2296 0.140 Uiso 0.50 1 calc PR . .
H28C H 0.0170 0.8085 0.2900 0.140 Uiso 0.50 1 calc PR . .
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
_geom_angle_publ_flag
O6 Mn1 O2 177.26(17) 5_566 . ?
O6 Mn1 O1 89.82(14) 5_566 . ?
O2 Mn1 O1 92.42(16) . . ?
O6 Mn1 O7 76.97(14) 5_566 . ?
O2 Mn1 O7 102.49(15) . . ?
O1 Mn1 O7 66.31(13) . . ?
O6 Mn1 O3 90.55(15) 5_566 . ?
O2 Mn1 O3 88.61(16) . . ?
O1 Mn1 O3 143.11(16) . . ?
O7 Mn1 O3 148.86(15) . . ?
O6 Mn1 N1 104.77(16) 5_566 . ?
O2 Mn1 N1 77.46(17) . . ?
O1 Mn1 N1 71.45(15) . . ?
O7 Mn1 N1 137.73(15) . . ?
O3 Mn1 N1 72.83(18) . . ?
O6 Mn1 O4 78.95(15) 5_566 . ?
O2 Mn1 O4 98.31(17) . . ?
O1 Mn1 O4 141.90(14) . . ?
O7 Mn1 O4 75.68(13) . . ?
O3 Mn1 O4 73.96(16) . . ?
N1 Mn1 O4 146.59(16) . . ?
O1 Mn2 O6 173.76(16) . . ?
O1 Mn2 O5 94.33(16) . 5_566 ?
O6 Mn2 O5 91.55(17) . 5_566 ?
O1 Mn2 O7 81.80(15) . . ?
O6 Mn2 O7 92.39(15) . . ?
O5 Mn2 O7 175.74(17) 5_566 . ?
O1 Mn2 O7 99.83(14) . 5_566 ?
O6 Mn2 O7 81.63(14) . 5_566 ?
O5 Mn2 O7 95.99(16) 5_566 5_566 ?
O7 Mn2 O7 82.97(15) . 5_566 ?
O1 Mn2 N2 98.78(17) . . ?
O6 Mn2 N2 78.04(17) . . ?
O5 Mn2 N2 100.34(17) 5_566 . ?
O7 Mn2 N2 82.09(16) . . ?
O7 Mn2 N2 154.14(16) 5_566 . ?
C2 N1 C6 111.0(5) . . ?
C2 N1 C4 113.1(5) . . ?
C6 N1 C4 110.8(5) . . ?
C2 N1 Mn1 107.0(3) . . ?
C6 N1 Mn1 106.2(4) . . ?
C4 N1 Mn1 108.3(4) . . ?
C1 O1 Mn2 130.8(3) . . ?
C1 O1 Mn1 120.0(3) . . ?
Mn2 O1 Mn1 107.42(16) . . ?
C3 O2 Mn1 110.0(4) . . ?
C3 O2 H2 112(5) . . ?
Mn1 O2 H2 109(5) . . ?
C5 O3 Mn1 117.4(4) . . ?
C5 O3 H3 111(4) . . ?
Mn1 O3 H3 111(4) . . ?
O1 C1 C2 109.3(5) . . ?
O1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
O1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 111.9(5) . . ?
N1 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
O2 C3 C4 111.8(5) . . ?
O2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
O2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 C3 112.1(5) . . ?
N1 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
O3 C5 C6 107.4(5) . . ?
O3 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
O3 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
N1 C6 C5 113.4(5) . . ?
N1 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C7 O4 Mn1 128.4(4) . . ?
C7 O5 Mn2 125.9(4) . 5_566 ?
O4 C7 O5 124.3(6) . . ?
O4 C7 C8 120.5(7) . . ?
O5 C7 C8 114.8(6) . . ?
C13 C8 C9 117.7(6) . . ?
C13 C8 C7 121.4(7) . . ?
C9 C8 C7 120.9(7) . . ?
C10 C9 C8 119.6(7) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 121.8(7) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 116.8(8) . . ?
C13 C12 H12 121.6 . . ?
C11 C12 H12 121.6 . . ?
C8 C13 C12 123.8(7) . . ?
C8 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
C15 N2 C17 114.9(6) . . ?
C15 N2 C19 111.1(5) . . ?
C17 N2 C19 113.0(5) . . ?
C15 N2 Mn2 102.6(4) . . ?
C17 N2 Mn2 103.2(3) . . ?
C19 N2 Mn2 111.3(4) . . ?
C14 O6 Mn2 119.1(4) . . ?
C14 O6 Mn1 130.7(4) . 5_566 ?
Mn2 O6 Mn1 108.66(17) . 5_566 ?
C16 O7 Mn2 111.1(3) . . ?
C16 O7 Mn2 127.8(3) . 5_566 ?
Mn2 O7 Mn2 97.03(14) . 5_566 ?
C16 O7 Mn1 121.9(3) . . ?
Mn2 O7 Mn1 103.32(15) . . ?
Mn2 O7 Mn1 90.78(13) 5_566 . ?
C18 O8 H8 100(6) . . ?
O6 C14 C15 117.5(6) . . ?
O6 C14 H14A 107.9 . . ?
C15 C14 H14A 107.9 . . ?
O6 C14 H14B 107.9 . . ?
C15 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C14 C15 N2 115.9(6) . . ?
C14 C15 H15A 108.3 . . ?
N2 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
N2 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
O7 C16 C17 111.0(5) . . ?
O7 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
O7 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N2 C17 C16 110.9(5) . . ?
N2 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
O8 C18 C19 107.4(6) . . ?
O8 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
O8 C18 H18B 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C18 C19 N2 118.9(6) . . ?
C18 C19 H19A 107.6 . . ?
N2 C19 H19A 107.6 . . ?
C18 C19 H19B 107.6 . . ?
N2 C19 H19B 107.6 . . ?
H19A C19 H19B 107.0 . . ?
O10 C20 O9 125.0(6) . . ?
O10 C20 C21 119.0(6) . . ?
O9 C20 C21 115.9(6) . . ?
C26 C21 C22 118.7(6) . . ?
C26 C21 C20 120.2(6) . . ?
C22 C21 C20 121.1(6) . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.3(8) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 120.9(8) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.7(8) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.8(7) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
N3 C27 C28 180.000(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 O6 2.083(4) 5_566 ?
Mn1 O2 2.175(4) . ?
Mn1 O1 2.281(4) . ?
Mn1 O7 2.305(4) . ?
Mn1 O3 2.308(4) . ?
Mn1 N1 2.377(5) . ?
Mn1 O4 2.409(5) . ?
Mn2 O1 1.868(4) . ?
Mn2 O6 1.912(4) . ?
Mn2 O5 1.915(4) 5_566 ?
Mn2 O7 1.962(4) . ?
Mn2 O7 2.255(4) 5_566 ?
Mn2 N2 2.316(5) . ?
N1 C2 1.471(7) . ?
N1 C6 1.471(7) . ?
N1 C4 1.497(7) . ?
O1 C1 1.416(6) . ?
O2 C3 1.461(7) . ?
O2 H2 1.09(10) . ?
O3 C5 1.428(7) . ?
O3 H3 0.94(7) . ?
C1 C2 1.505(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.532(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.495(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O4 C7 1.278(7) . ?
O5 C7 1.311(7) . ?
O5 Mn2 1.915(4) 5_566 ?
C7 C8 1.463(9) . ?
C8 C13 1.374(8) . ?
C8 C9 1.404(8) . ?
C9 C10 1.383(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
N2 C15 1.451(8) . ?
N2 C17 1.470(7) . ?
N2 C19 1.484(7) . ?
O6 C14 1.382(7) . ?
O6 Mn1 2.083(4) 5_566 ?
O7 C16 1.431(6) . ?
O7 Mn2 2.255(4) 5_566 ?
O8 C18 1.368(9) . ?
O8 H8 0.84(2) . ?
C14 C15 1.386(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.526(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.484(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O9 C20 1.268(7) . ?
O10 C20 1.228(7) . ?
C20 C21 1.512(8) . ?
C21 C26 1.375(8) . ?
C21 C22 1.395(8) . ?
C22 C23 1.382(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N3 C27 1.141(14) . ?
C27 C28 1.410(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O9 1.09(10) 1.52(10) 2.580(6) 164(8) .
O3 H3 O10 0.94(7) 1.76(7) 2.674(6) 164(6) .
O8 H8 O9 0.84(2) 1.91(4) 2.685(8) 153(8) 2
