#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:18:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179240 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/60/4316099.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_4316099
loop_
_publ_author_name
'Patrick L. Feng'
'David N. Hendrickson'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of California-San Diego
La Jolla, CA 92093
USA
;
_publ_contact_author_email       dhendrickson@ucsd.edu
_publ_contact_author_name        'David N. Hendrickson'
_publ_section_title
;
 Isostructural Single-Chain and Single-Molecule Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6393
_journal_page_last               6395
_journal_paper_doi               10.1021/ic101016t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C24 H24 Cd Mn3 N12 O10, C H3 O'
_chemical_formula_sum            'C25 H27 Cd Mn3 N12 O11'
_chemical_formula_weight         948.82
_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
_cell_angle_alpha                118.936(3)
_cell_angle_beta                 94.003(4)
_cell_angle_gamma                112.924(4)
_cell_formula_units_Z            2
_cell_length_a                   13.166(5)
_cell_length_b                   13.540(3)
_cell_length_c                   13.897(3)
_cell_measurement_reflns_used    6653
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.06
_cell_volume                     1891.6(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP32
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            30313
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.773
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0783P)²+9.7325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                5092
_reflns_number_total             6653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101016t_si_002.cif
_cod_data_source_block           import
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316099
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
O11 O 0.8318(4) 0.5283(5) 0.4745(4) 0.0270(12) Uani 1 1 d . . .
C20 C 0.8550(6) 0.1505(6) 0.4201(6) 0.0176(15) Uani 1 1 d . . .
H20 H 0.8781 0.2226 0.4947 0.021 Uiso 1 1 calc R . .
C21 C 0.7437(6) 0.0476(6) 0.3729(5) 0.0119(13) Uani 1 1 d . . .
N6 N 0.5321(5) -0.5698(5) 0.3669(5) 0.0183(13) Uani 1 1 d . . .
C18 C 0.9008(6) 0.0435(6) 0.2481(6) 0.0215(16) Uani 1 1 d . . .
H18 H 0.9545 0.0425 0.2080 0.026 Uiso 1 1 calc R . .
C19 C 0.9315(7) 0.1480(7) 0.3588(6) 0.0253(17) Uani 1 1 d . . .
H19 H 1.0060 0.2183 0.3925 0.030 Uiso 1 1 calc R . .
C25 C 0.8886(8) 0.4951(8) 0.3916(7) 0.038(2) Uani 1 1 d . . .
H25A H 0.8791 0.5258 0.3441 0.057 Uiso 1 1 calc R . .
H25B H 0.8556 0.4029 0.3438 0.057 Uiso 1 1 calc R . .
H25C H 0.9700 0.5337 0.4303 0.057 Uiso 1 1 calc R . .
C22 C 0.0944(6) -0.3173(7) 0.2397(7) 0.0280(17) Uani 1 1 d . . .
H22A H 0.0588 -0.3994 0.1667 0.042 Uiso 1 1 calc R . .
H22B H 0.0717 -0.2608 0.2335 0.042 Uiso 1 1 calc R . .
H22C H 0.0694 -0.3289 0.2986 0.042 Uiso 1 1 calc R . .
C24 C 0.8181(8) -0.2872(8) 0.3178(8) 0.040(2) Uani 1 1 d . . .
H24A H 0.8012 -0.2339 0.3000 0.059 Uiso 1 1 calc R . .
H24B H 0.8632 -0.3181 0.2720 0.059 Uiso 1 1 calc R . .
H24C H 0.8614 -0.2375 0.3987 0.059 Uiso 1 1 calc R . .
C23 C 0.7539(8) -0.2565(9) 0.6596(7) 0.041(2) Uani 1 1 d . . .
H23A H 0.7192 -0.2014 0.6851 0.061 Uiso 1 1 calc R . .
H23B H 0.8348 -0.2075 0.7046 0.061 Uiso 1 1 calc R . .
H23C H 0.7151 -0.3258 0.6694 0.061 Uiso 1 1 calc R . .
N3 N 0.3547(10) -0.6792(10) 0.0949(9) 0.114(5) Uani 1 1 d . . .
H15 H 0.575(5) -0.224(6) 0.127(6) 0.000(15) Uiso 1 1 d . . .
H8 H 0.358(6) -0.061(6) 0.228(6) 0.000(17) Uiso 1 1 d . . .
H1 H 0.097(6) -0.576(6) 0.310(6) 0.010(19) Uiso 1 1 d . . .
Cd1 Cd 0.58777(5) -0.36502(5) 0.39796(5) 0.02656(18) Uani 1 1 d . . .
Mn2 Mn 0.39130(8) -0.22413(8) 0.53709(8) 0.0091(2) Uani 1 1 d . . .
Mn3 Mn 0.55261(8) -0.09066(8) 0.42232(8) 0.0086(2) Uani 1 1 d . . .
Mn1 Mn 0.32186(8) -0.36989(8) 0.25535(8) 0.0101(2) Uani 1 1 d . . .
O1 O 0.4218(4) -0.2298(4) 0.4048(3) 0.0100(9) Uani 1 1 d . . .
O5 O 0.4242(4) -0.0168(4) 0.4107(3) 0.0103(9) Uani 1 1 d . . .
O6 O 0.6685(4) 0.0553(4) 0.4344(3) 0.0108(9) Uani 1 1 d . . .
O3 O 0.2385(4) -0.3715(4) 0.4457(4) 0.0135(10) Uani 1 1 d . . .
N10 N 0.2175(5) -0.4460(5) 0.3281(4) 0.0139(12) Uani 1 1 d . . .
O7 O 0.4084(4) -0.2922(4) 0.1820(4) 0.0142(10) Uani 1 1 d . . .
O4 O 0.3602(4) -0.2120(4) 0.6692(4) 0.0129(9) Uani 1 1 d . . .
O2 O 0.2145(4) -0.5056(4) 0.1081(4) 0.0168(10) Uani 1 1 d . . .
O8 O 0.2183(4) -0.2621(4) 0.2703(4) 0.0191(10) Uani 1 1 d . . .
N4 N 0.4847(5) -0.3332(5) 0.5283(5) 0.0165(12) Uani 1 1 d . . .
C17 C 0.7902(6) -0.0592(6) 0.1974(6) 0.0177(15) Uani 1 1 d . . .
H17 H 0.7686 -0.1290 0.1219 0.021 Uiso 1 1 calc R . .
O9 O 0.7427(4) -0.3089(5) 0.5380(4) 0.0251(11) Uani 1 1 d . . .
N12 N 0.5189(5) -0.1909(5) 0.2514(4) 0.0115(11) Uani 1 1 d . . .
N11 N 0.4635(5) 0.0559(5) 0.3634(4) 0.0107(11) Uani 1 1 d . . .
N7 N 0.6700(5) -0.1570(5) 0.4561(5) 0.0132(11) Uani 1 1 d . . .
N1 N 0.4289(5) -0.4651(5) 0.2496(5) 0.0170(12) Uani 1 1 d . . .
N8 N 0.7565(6) -0.0765(6) 0.5376(5) 0.0233(14) Uani 1 1 d . . .
C14 C 0.5584(6) 0.1635(6) 0.2344(5) 0.0132(14) Uani 1 1 d . . .
O10 O 0.7099(5) -0.3960(5) 0.2918(5) 0.0343(14) Uani 1 1 d . . .
C3 C -0.0046(6) -0.7774(6) 0.1052(6) 0.0228(16) Uani 1 1 d . . .
H3 H -0.0339 -0.7976 0.1560 0.027 Uiso 1 1 calc R . .
C1 C 0.1282(6) -0.5593(6) 0.2733(6) 0.0141(14) Uani 1 1 d . . .
C5 C -0.0089(6) -0.8381(6) -0.0869(6) 0.0221(16) Uani 1 1 d . . .
H5 H -0.0415 -0.8998 -0.1665 0.027 Uiso 1 1 calc R . .
C15 C 0.5934(6) -0.1686(6) 0.1992(6) 0.0125(14) Uani 1 1 d . . .
C8 C 0.4087(6) 0.0014(6) 0.2570(6) 0.0138(14) Uani 1 1 d . . .
C16 C 0.7088(6) -0.0604(6) 0.2579(5) 0.0111(13) Uani 1 1 d . . .
C6 C 0.0801(6) -0.7172(6) -0.0459(6) 0.0172(14) Uani 1 1 d . . .
H6 H 0.1082 -0.6982 -0.0978 0.021 Uiso 1 1 calc R . .
C9 C 0.4445(6) 0.0587(6) 0.1931(5) 0.0132(14) Uani 1 1 d . . .
C13 C 0.5864(6) 0.2155(6) 0.1677(6) 0.0172(15) Uani 1 1 d . . .
H13 H 0.6602 0.2840 0.1925 0.021 Uiso 1 1 calc R . .
C12 C 0.5049(7) 0.1658(7) 0.0645(6) 0.0227(16) Uani 1 1 d . . .
H12 H 0.5239 0.2034 0.0227 0.027 Uiso 1 1 calc R . .
C7 C 0.1286(6) -0.6229(6) 0.0728(6) 0.0158(14) Uani 1 1 d . . .
N2 N 0.3948(7) -0.5717(7) 0.1706(6) 0.049(2) Uani 1 1 d . . .
C2 C 0.0864(6) -0.6525(6) 0.1505(5) 0.0144(14) Uani 1 1 d . . .
C11 C 0.3965(7) 0.0616(7) 0.0243(6) 0.0210(16) Uani 1 1 d . . .
H11 H 0.3436 0.0270 -0.0459 0.025 Uiso 1 1 calc R . .
C10 C 0.3669(6) 0.0091(6) 0.0872(6) 0.0200(15) Uani 1 1 d . . .
H10 H 0.2935 -0.0613 0.0592 0.024 Uiso 1 1 calc R . .
N5 N 0.4742(5) -0.3848(5) 0.5807(4) 0.0137(12) Uani 1 1 d . . .
C4 C -0.0510(6) -0.8691(7) -0.0105(6) 0.0260(17) Uani 1 1 d . . .
H4 H -0.1100 -0.9517 -0.0385 0.031 Uiso 1 1 calc R . .
N9 N 0.8405(7) 0.0033(7) 0.6148(7) 0.052(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'
Cl Cl 0.1484 0.1585 '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'
Cd Cd -0.8075 1.2024 '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
C19 C20 C21 120.9(6) . . ?
O6 C21 C20 119.4(5) . . ?
O6 C21 C16 121.6(5) . . ?
C20 C21 C16 118.9(6) . . ?
N5 N6 Cd1 139.5(5) 2_646 . ?
C17 C18 C19 119.3(6) . . ?
C20 C19 C18 121.4(7) . . ?
N1 Cd1 N7 104.7(2) . . ?
N1 Cd1 O10 97.0(2) . . ?
N7 Cd1 O10 90.28(18) . . ?
N1 Cd1 O9 166.79(18) . . ?
N7 Cd1 O9 88.35(18) . . ?
O10 Cd1 O9 80.4(2) . . ?
N1 Cd1 N4 91.8(2) . . ?
N7 Cd1 N4 92.03(18) . . ?
O10 Cd1 N4 170.1(2) . . ?
O9 Cd1 N4 89.99(19) . . ?
N1 Cd1 N6 86.6(2) . . ?
N7 Cd1 N6 168.8(2) . . ?
O10 Cd1 N6 88.46(18) . . ?
O9 Cd1 N6 80.44(19) . . ?
N4 Cd1 N6 87.40(18) . . ?
O4 Mn2 O1 177.31(19) . . ?
O4 Mn2 O3 88.89(18) . . ?
O1 Mn2 O3 91.75(18) . . ?
O4 Mn2 N11 89.49(19) . 2_656 ?
O1 Mn2 N11 89.49(19) . 2_656 ?
O3 Mn2 N11 171.1(2) . 2_656 ?
O4 Mn2 N4 91.74(19) . . ?
O1 Mn2 N4 90.78(19) . . ?
O3 Mn2 N4 96.8(2) . . ?
N11 Mn2 N4 92.0(2) 2_656 . ?
O1 Mn3 O6 171.9(2) . . ?
O1 Mn3 O5 90.95(17) . 2_656 ?
O6 Mn3 O5 89.32(17) . 2_656 ?
O1 Mn3 N12 89.31(19) . . ?
O6 Mn3 N12 89.54(19) . . ?
O5 Mn3 N12 173.8(2) 2_656 . ?
O1 Mn3 N7 92.06(19) . . ?
O6 Mn3 N7 96.08(19) . . ?
O5 Mn3 N7 91.30(19) 2_656 . ?
N12 Mn3 N7 94.9(2) . . ?
O1 Mn3 O5 84.45(17) . . ?
O6 Mn3 O5 87.54(17) . . ?
O5 Mn3 O5 81.49(18) 2_656 . ?
N12 Mn3 O5 92.36(19) . . ?
N7 Mn3 O5 171.91(17) . . ?
O1 Mn3 Mn1 30.32(12) . . ?
O6 Mn3 Mn1 146.68(13) . . ?
O5 Mn3 Mn1 120.33(12) 2_656 . ?
N12 Mn3 Mn1 59.27(15) . . ?
N7 Mn3 Mn1 97.90(14) . . ?
O5 Mn3 Mn1 82.74(11) . . ?
O2 Mn1 O1 176.0(2) . . ?
O2 Mn1 O7 87.86(18) . . ?
O1 Mn1 O7 93.14(17) . . ?
O2 Mn1 N10 90.0(2) . . ?
O1 Mn1 N10 88.56(19) . . ?
O7 Mn1 N10 173.4(2) . . ?
O2 Mn1 N1 94.3(2) . . ?
O1 Mn1 N1 89.51(19) . . ?
O7 Mn1 N1 92.2(2) . . ?
N10 Mn1 N1 94.2(2) . . ?
O2 Mn1 O8 88.61(19) . . ?
O1 Mn1 O8 87.53(18) . . ?
O7 Mn1 O8 87.65(18) . . ?
N10 Mn1 O8 86.1(2) . . ?
N1 Mn1 O8 177.03(18) . . ?
O2 Mn1 Mn3 150.39(13) . . ?
O1 Mn1 Mn3 30.52(12) . . ?
O7 Mn1 Mn3 62.64(13) . . ?
N10 Mn1 Mn3 118.99(15) . . ?
N1 Mn1 Mn3 89.56(14) . . ?
O8 Mn1 Mn3 87.73(12) . . ?
Mn1 O1 Mn2 121.1(2) . . ?
Mn1 O1 Mn3 119.2(2) . . ?
Mn2 O1 Mn3 119.7(2) . . ?
N11 O5 Mn3 112.6(3) . 2_656 ?
N11 O5 Mn3 107.9(3) . . ?
Mn3 O5 Mn3 98.51(18) 2_656 . ?
C21 O6 Mn3 122.3(3) . . ?
N10 O3 Mn2 116.7(3) . . ?
C1 N10 O3 115.3(5) . . ?
C1 N10 Mn1 125.7(5) . . ?
O3 N10 Mn1 118.9(4) . . ?
N12 O7 Mn1 115.1(3) . . ?
C14 O4 Mn2 123.9(4) 2_656 . ?
C7 O2 Mn1 130.0(4) . . ?
C22 O8 Mn1 125.9(4) . . ?
N5 N4 Mn2 122.3(4) . . ?
N5 N4 Cd1 120.1(4) . . ?
Mn2 N4 Cd1 117.2(2) . . ?
C18 C17 C16 121.0(6) . . ?
C23 O9 Cd1 126.1(5) . . ?
C15 N12 O7 116.6(5) . . ?
C15 N12 Mn3 124.8(5) . . ?
O7 N12 Mn3 118.6(4) . . ?
C8 N11 O5 116.2(5) . . ?
C8 N11 Mn2 127.0(4) . 2_656 ?
O5 N11 Mn2 116.4(4) . 2_656 ?
N8 N7 Mn3 115.9(4) . . ?
N8 N7 Cd1 121.1(5) . . ?
Mn3 N7 Cd1 116.6(2) . . ?
N2 N1 Cd1 121.3(5) . . ?
N2 N1 Mn1 118.4(5) . . ?
Cd1 N1 Mn1 120.1(2) . . ?
N9 N8 N7 177.9(8) . . ?
O4 C14 C13 118.8(6) 2_656 . ?
O4 C14 C9 123.5(5) 2_656 . ?
C13 C14 C9 117.7(6) . . ?
C24 O10 Cd1 120.5(4) . . ?
C4 C3 C2 121.9(7) . . ?
N10 C1 C2 125.7(6) . . ?
C6 C5 C4 120.7(6) . . ?
N12 C15 C16 123.4(6) . . ?
N11 C8 C9 123.0(6) . . ?
C17 C16 C21 118.5(6) . . ?
C17 C16 C15 118.5(6) . . ?
C21 C16 C15 123.0(6) . . ?
C5 C6 C7 120.4(6) . . ?
C10 C9 C14 119.5(6) . . ?
C10 C9 C8 119.4(6) . . ?
C14 C9 C8 121.1(6) . . ?
C12 C13 C14 120.9(6) . . ?
C11 C12 C13 120.3(6) . . ?
O2 C7 C6 117.9(6) . . ?
O2 C7 C2 122.6(6) . . ?
C6 C7 C2 119.5(6) . . ?
N3 N2 N1 175.4(12) . . ?
C7 C2 C3 118.4(6) . . ?
C7 C2 C1 122.8(6) . . ?
C3 C2 C1 118.7(6) . . ?
C10 C11 C12 120.0(7) . . ?
C11 C10 C9 121.5(7) . . ?
N6 N5 N4 177.7(7) 2_646 . ?
C3 C4 C5 119.1(6) . . ?
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
O11 C25 1.404(9) . ?
C20 C19 1.364(10) . ?
C20 C21 1.382(9) . ?
C21 O6 1.354(7) . ?
C21 C16 1.420(9) . ?
N6 N5 1.147(7) 2_646 ?
N6 Cd1 2.372(5) . ?
C18 C17 1.372(10) . ?
C18 C19 1.376(10) . ?
C22 O8 1.431(8) . ?
C24 O10 1.451(9) . ?
C23 O9 1.450(9) . ?
N3 N2 1.160(11) . ?
Cd1 N1 2.224(6) . ?
Cd1 N7 2.250(5) . ?
Cd1 O10 2.280(5) . ?
Cd1 O9 2.309(5) . ?
Cd1 N4 2.313(5) . ?
Mn2 O4 1.852(4) . ?
Mn2 O1 1.880(4) . ?
Mn2 O3 1.925(4) . ?
Mn2 N11 1.986(5) 2_656 ?
Mn2 N4 2.230(6) . ?
Mn3 O1 1.883(4) . ?
Mn3 O6 1.886(4) . ?
Mn3 O5 1.970(4) 2_656 ?
Mn3 N12 1.987(5) . ?
Mn3 N7 2.191(6) . ?
Mn3 O5 2.306(4) . ?
Mn3 Mn1 3.2384(14) . ?
Mn1 O2 1.870(4) . ?
Mn1 O1 1.872(4) . ?
Mn1 O7 1.926(4) . ?
Mn1 N10 2.018(5) . ?
Mn1 N1 2.233(6) . ?
Mn1 O8 2.308(5) . ?
O5 N11 1.396(6) . ?
O5 Mn3 1.970(4) 2_656 ?
O3 N10 1.375(6) . ?
N10 C1 1.286(8) . ?
O7 N12 1.377(7) . ?
O4 C14 1.333(8) 2_656 ?
O2 C7 1.346(7) . ?
N4 N5 1.212(7) . ?
C17 C16 1.407(9) . ?
N12 C15 1.288(8) . ?
N11 C8 1.277(9) . ?
N11 Mn2 1.986(5) 2_656 ?
N7 N8 1.194(8) . ?
N1 N2 1.177(8) . ?
N8 N9 1.150(9) . ?
C14 O4 1.333(8) 2_656 ?
C14 C13 1.403(9) . ?
C14 C9 1.423(9) . ?
C3 C4 1.357(10) . ?
C3 C2 1.406(9) . ?
C1 C2 1.432(9) . ?
C5 C6 1.374(9) . ?
C5 C4 1.394(10) . ?
C15 C16 1.435(9) . ?
C8 C9 1.434(9) . ?
C6 C7 1.393(9) . ?
C9 C10 1.400(9) . ?
C13 C12 1.397(10) . ?
C12 C11 1.377(10) . ?
C7 C2 1.401(9) . ?
C11 C10 1.361(9) . ?
N5 N6 1.147(7) 2_646 ?
