# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'En-Qing Gao'
_publ_contact_author_email       eqgao@chem.ecnu.edu.cn

_publ_section_title              
;
Mixed azide-carboxylate bridged tri-
and tetra-nuclear MnII clusters in coordination polymers
derived from a zwitterionic dicarboxylate ligand: structures and magnetism
;
_publ_author_name                'En-Qing Gao.'

# Attachment '- compound 1.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 772606'
#TrackingRef '- compound 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H44 Mn3 N10 O26 S2'
_chemical_formula_weight         1165.67

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6556(4)
_cell_length_b                   10.6835(4)
_cell_length_c                   12.1750(4)
_cell_angle_alpha                87.2590(10)
_cell_angle_beta                 79.5140(10)
_cell_angle_gamma                67.4120(10)
_cell_volume                     1139.88(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8692
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.58

_exptl_crystal_description       patch
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             597
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7515
_exptl_absorpt_correction_T_max  0.9057
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        2.5
_diffrn_reflns_number            14377
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4430
_reflns_number_gt                4007
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.7699P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4430
_refine_ls_number_parameters     373
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.74157(3) 0.13670(3) 0.42942(2) 0.02192(10) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.5000 0.5000 0.02157(12) Uani 1 2 d S . .
C1 C 0.7919(2) 0.3151(2) 0.59988(17) 0.0228(4) Uani 1 1 d . . .
C2 C 0.8999(2) 0.3493(2) 0.66009(19) 0.0282(5) Uani 1 1 d . . .
H2A H 0.9635 0.2686 0.6939 0.034 Uiso 1 1 calc R . .
H2B H 0.9658 0.3816 0.6068 0.034 Uiso 1 1 calc R . .
C3 C 0.7855(3) 0.4194(2) 0.85391(19) 0.0337(5) Uani 1 1 d . . .
H3A H 0.8334 0.3299 0.8739 0.040 Uiso 1 1 calc R . .
C4 C 0.7421(2) 0.5824(2) 0.71559(18) 0.0269(4) Uani 1 1 d . . .
H4A H 0.7615 0.6049 0.6412 0.032 Uiso 1 1 calc R . .
C5 C 0.6907(3) 0.5144(2) 0.93369(19) 0.0361(5) Uani 1 1 d . . .
H5A H 0.6759 0.4899 1.0079 0.043 Uiso 1 1 calc R . .
C6 C 0.6441(3) 0.6804(2) 0.79293(18) 0.0285(5) Uani 1 1 d . . .
H6A H 0.5964 0.7688 0.7707 0.034 Uiso 1 1 calc R . .
C7 C 0.6164(2) 0.6475(2) 0.90409(18) 0.0292(5) Uani 1 1 d . . .
C8 C 0.5094(3) 0.7511(2) 0.98860(19) 0.0326(5) Uani 1 1 d . . .
C9 C 0.5193(3) 0.7377(3) 1.1012(2) 0.0411(6) Uani 1 1 d . . .
H9A H 0.5945 0.6625 1.1252 0.049 Uiso 1 1 calc R . .
C10 C 0.3927(3) 0.8646(3) 0.9575(2) 0.0459(7) Uani 1 1 d . . .
H10A H 0.3810 0.8756 0.8831 0.055 Uiso 1 1 calc R . .
C11 C 0.4173(3) 0.8363(3) 1.1775(2) 0.0419(6) Uani 1 1 d . . .
H11A H 0.4240 0.8269 1.2529 0.050 Uiso 1 1 calc R . .
C12 C 0.2953(3) 0.9599(3) 1.0367(2) 0.0492(7) Uani 1 1 d . . .
H12A H 0.2185 1.0360 1.0154 0.059 Uiso 1 1 calc RD . .
C13 C 0.1958(3) 1.0456(3) 1.2277(2) 0.0415(6) Uani 1 1 d . . .
H13A H 0.1821 1.1361 1.2016 0.050 Uiso 1 1 calc R . .
H13B H 0.2337 1.0347 1.2975 0.050 Uiso 1 1 calc R . .
C14 C 0.0424(3) 1.0306(2) 1.2483(2) 0.0359(5) Uani 1 1 d . . .
N1 N 0.8099(2) 0.45447(18) 0.74687(15) 0.0253(4) Uani 1 1 d . . .
N2 N 0.3093(2) 0.9446(2) 1.14430(16) 0.0372(5) Uani 1 1 d . . .
N3 N 0.6268(2) 0.34233(17) 0.36751(15) 0.0269(4) Uani 1 1 d . . .
N4 N 0.6541(2) 0.3640(2) 0.27101(17) 0.0346(4) Uani 1 1 d . . .
N5 N 0.6812(4) 0.3823(3) 0.1778(2) 0.0720(9) Uani 1 1 d . . .
O1 O 0.85218(17) 0.20714(16) 0.54274(13) 0.0318(4) Uani 1 1 d . . .
O2 O 0.65805(17) 0.39605(15) 0.61122(13) 0.0312(3) Uani 1 1 d . . .
O3 O -0.0581(2) 1.12341(18) 1.31221(15) 0.0444(4) Uani 1 1 d . . .
O4 O 0.0296(2) 0.9364(2) 1.20402(18) 0.0565(5) Uani 1 1 d . . .
O5 O 0.35130(18) 0.39386(15) 0.56655(16) 0.0376(4) Uani 1 1 d . . .
O6 O 0.54616(17) 0.16794(15) 0.56102(13) 0.0319(4) Uani 1 1 d . . .
O7 O 0.3311(2) 0.21017(18) 0.47251(15) 0.0403(4) Uani 1 1 d . . .
O8 O 0.30017(19) 0.21624(16) 0.67317(14) 0.0373(4) Uani 1 1 d . . .
S1 S 0.38136(6) 0.24711(5) 0.56807(4) 0.02519(13) Uani 1 1 d . . .
O9 O 0.8401(2) -0.06051(16) 0.49478(15) 0.0323(4) Uani 1 1 d . . .
H9D H 0.800(3) -0.114(3) 0.504(2) 0.039(8) Uiso 1 1 d . . .
H9C H 0.926(4) -0.102(3) 0.486(3) 0.045(9) Uiso 1 1 d . . .
O10 O 0.6123(4) 0.0630(3) 0.3272(2) 0.0337(9) Uani 0.690(8) 1 d PD . .
H10F H 0.662(4) -0.014(4) 0.316(3) 0.051 Uiso 1 1 d D . .
H10E H 0.522(6) 0.095(5) 0.366(4) 0.051 Uiso 0.690(8) 1 d P . .
O10' O 0.7121(8) 0.0333(5) 0.2841(5) 0.028(2) Uani 0.310(8) 1 d PD . .
H10D H 0.800(4) -0.018(6) 0.251(7) 0.043 Uiso 0.310(8) 1 d PD . .
OW5 O 0.9489(3) 0.4064(3) 0.3536(3) 0.0826(9) Uani 1 1 d . . .
H5D H 0.862(5) 0.457(4) 0.384(3) 0.083(13) Uiso 1 1 d . . .
H5C H 0.943(6) 0.330(5) 0.345(4) 0.113(18) Uiso 1 1 d . . .
OW4 O 0.8800(4) 0.6046(3) 1.1480(3) 0.0720(8) Uani 0.816(3) 1 d PD . .
H4C H 0.834(6) 0.658(4) 1.204(3) 0.108 Uiso 0.816(3) 1 d PD . .
H4D H 0.900(7) 0.524(2) 1.165(4) 0.108 Uiso 0.816(3) 1 d PD . .
OW3 O 0.9527(6) 0.7144(5) 0.9399(4) 0.1267(18) Uani 0.816(3) 1 d PD . .
H3C H 0.919(10) 0.671(7) 0.988(5) 0.190 Uiso 0.816(3) 1 d PD . .
H3D H 0.997(10) 0.671(7) 0.882(4) 0.190 Uiso 0.816(3) 1 d PD . .
OW2 O 0.8596(16) 0.8154(15) 0.1245(12) 0.0720(8) Uani 0.184(3) 1 d PD . .
H2C H 0.87(2) 0.887(8) 0.139(9) 0.108 Uiso 0.184(3) 1 d PD . .
H2D H 0.92(2) 0.774(19) 0.068(13) 0.108 Uiso 0.184(3) 1 d PD . .
OW1 O 1.058(2) 0.850(2) 0.9806(16) 0.1267(18) Uani 0.184(3) 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.02110(17) 0.01842(16) 0.02448(18) -0.00078(12) -0.00328(12) -0.00583(12)
Mn2 0.0169(2) 0.0164(2) 0.0303(2) -0.00084(16) -0.00448(17) -0.00482(16)
C1 0.0230(10) 0.0224(10) 0.0229(10) 0.0014(8) -0.0053(8) -0.0083(8)
C2 0.0221(10) 0.0272(10) 0.0320(11) -0.0084(9) -0.0048(8) -0.0048(8)
C3 0.0377(13) 0.0289(11) 0.0304(12) 0.0052(9) -0.0101(10) -0.0070(10)
C4 0.0289(11) 0.0283(11) 0.0236(10) -0.0004(8) -0.0043(8) -0.0111(9)
C5 0.0396(13) 0.0371(12) 0.0238(11) 0.0063(9) -0.0056(9) -0.0067(10)
C6 0.0312(11) 0.0250(10) 0.0265(11) -0.0009(8) -0.0037(9) -0.0080(9)
C7 0.0273(11) 0.0333(11) 0.0253(11) -0.0012(9) -0.0049(8) -0.0094(9)
C8 0.0312(12) 0.0369(12) 0.0251(11) -0.0022(9) -0.0026(9) -0.0087(10)
C9 0.0348(13) 0.0491(15) 0.0273(12) -0.0033(10) -0.0059(10) -0.0021(11)
C10 0.0459(15) 0.0466(15) 0.0238(12) -0.0001(10) -0.0011(10) 0.0034(12)
C11 0.0377(13) 0.0567(16) 0.0234(11) -0.0038(11) -0.0037(10) -0.0095(12)
C12 0.0466(15) 0.0461(15) 0.0309(13) 0.0010(11) -0.0011(11) 0.0060(12)
C13 0.0373(13) 0.0439(14) 0.0340(13) -0.0140(11) 0.0091(10) -0.0104(11)
C14 0.0350(13) 0.0323(12) 0.0313(12) 0.0027(10) 0.0044(10) -0.0076(10)
N1 0.0222(8) 0.0265(9) 0.0268(9) -0.0048(7) -0.0064(7) -0.0073(7)
N2 0.0299(10) 0.0446(12) 0.0281(10) -0.0087(9) 0.0050(8) -0.0079(9)
N3 0.0296(9) 0.0202(8) 0.0256(10) 0.0020(7) -0.0028(7) -0.0047(7)
N4 0.0369(11) 0.0337(10) 0.0341(12) 0.0065(8) -0.0093(9) -0.0137(9)
N5 0.091(2) 0.091(2) 0.0351(14) 0.0223(14) -0.0135(14) -0.0380(18)
O1 0.0238(7) 0.0285(8) 0.0402(9) -0.0116(7) -0.0082(6) -0.0043(6)
O2 0.0245(8) 0.0279(8) 0.0373(9) -0.0053(6) -0.0120(6) -0.0023(6)
O3 0.0356(9) 0.0382(9) 0.0442(10) -0.0010(8) 0.0133(8) -0.0063(8)
O4 0.0559(13) 0.0536(12) 0.0604(13) -0.0142(10) 0.0072(10) -0.0273(10)
O5 0.0265(8) 0.0217(8) 0.0616(11) -0.0016(7) 0.0036(7) -0.0106(6)
O6 0.0247(8) 0.0302(8) 0.0347(9) 0.0030(6) -0.0014(6) -0.0056(6)
O7 0.0482(10) 0.0423(10) 0.0430(10) 0.0116(8) -0.0172(8) -0.0280(8)
O8 0.0356(9) 0.0326(8) 0.0397(9) 0.0001(7) 0.0079(7) -0.0149(7)
S1 0.0225(3) 0.0201(2) 0.0326(3) 0.0021(2) -0.0022(2) -0.0091(2)
O9 0.0223(8) 0.0215(8) 0.0524(11) 0.0030(7) -0.0101(7) -0.0063(7)
O10 0.039(2) 0.0254(13) 0.0352(16) -0.0022(10) -0.0084(15) -0.0093(12)
O10' 0.036(4) 0.023(3) 0.027(3) 0.005(2) -0.006(3) -0.013(3)
OW5 0.0347(12) 0.0562(15) 0.148(3) 0.0019(16) 0.0076(14) -0.0188(11)
OW4 0.0614(18) 0.0747(19) 0.0671(19) -0.0091(15) -0.0014(14) -0.0151(16)
OW3 0.097(3) 0.135(4) 0.099(3) 0.052(3) -0.009(2) -0.001(3)
OW2 0.0614(18) 0.0747(19) 0.0671(19) -0.0091(15) -0.0014(14) -0.0151(16)
OW1 0.097(3) 0.135(4) 0.099(3) 0.052(3) -0.009(2) -0.001(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O9 2.1338(16) . ?
Mn1 O3 2.1453(17) 1_644 ?
Mn1 O6 2.1692(15) . ?
Mn1 O1 2.2053(15) . ?
Mn1 N3 2.2132(17) . ?
Mn1 O10' 2.245(5) . ?
Mn1 O10 2.268(3) . ?
Mn2 O2 2.1684(15) . ?
Mn2 O2 2.1684(15) 2_666 ?
Mn2 O5 2.1779(16) . ?
Mn2 O5 2.1779(16) 2_666 ?
Mn2 N3 2.2124(17) 2_666 ?
Mn2 N3 2.2124(17) . ?
C1 O2 1.235(2) . ?
C1 O1 1.252(2) . ?
C1 C2 1.534(3) . ?
C2 N1 1.471(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.343(3) . ?
C3 C5 1.367(3) . ?
C3 H3A 0.9300 . ?
C4 N1 1.339(3) . ?
C4 C6 1.374(3) . ?
C4 H4A 0.9300 . ?
C5 C7 1.389(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.386(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.481(3) . ?
C8 C9 1.389(3) . ?
C8 C10 1.394(3) . ?
C9 C11 1.380(3) . ?
C9 H9A 0.9300 . ?
C10 C12 1.371(4) . ?
C10 H10A 0.9300 . ?
C11 N2 1.331(3) . ?
C11 H11A 0.9300 . ?
C12 N2 1.337(3) . ?
C12 H12A 0.9300 . ?
C13 N2 1.479(3) . ?
C13 C14 1.524(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O4 1.221(3) . ?
C14 O3 1.261(3) . ?
N3 N4 1.188(3) . ?
N4 N5 1.142(3) . ?
O3 Mn1 2.1453(17) 1_466 ?
O5 S1 1.4806(16) . ?
O6 S1 1.4758(16) . ?
O7 S1 1.4635(18) . ?
O8 S1 1.4676(17) . ?
O9 H9D 0.80(3) . ?
O9 H9C 0.77(3) . ?
O10 O10' 0.950(6) . ?
O10 H10F 0.78(3) . ?
O10 H10E 0.86(5) . ?
O10' H10F 0.86(3) . ?
O10' H10D 0.850(16) . ?
OW5 H5D 0.83(4) . ?
OW5 H5C 0.85(5) . ?
OW4 H4C 0.847(19) . ?
OW4 H4D 0.833(19) . ?
OW3 H3C 0.83(2) . ?
OW3 H3D 0.82(2) . ?
OW2 H2C 0.84(2) . ?
OW2 H2D 0.85(2) . ?

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
O9 Mn1 O3 95.53(7) . 1_644 ?
O9 Mn1 O6 86.53(7) . . ?
O3 Mn1 O6 172.37(7) 1_644 . ?
O9 Mn1 O1 87.29(7) . . ?
O3 Mn1 O1 82.24(7) 1_644 . ?
O6 Mn1 O1 90.54(6) . . ?
O9 Mn1 N3 176.75(7) . . ?
O3 Mn1 N3 87.70(7) 1_644 . ?
O6 Mn1 N3 90.31(6) . . ?
O1 Mn1 N3 93.48(6) . . ?
O9 Mn1 O10' 86.84(13) . . ?
O3 Mn1 O10' 79.7(2) 1_644 . ?
O6 Mn1 O10' 107.8(2) . . ?
O1 Mn1 O10' 160.3(2) . . ?
N3 Mn1 O10' 93.44(14) . . ?
O9 Mn1 O10 91.17(8) . . ?
O3 Mn1 O10 103.01(11) 1_644 . ?
O6 Mn1 O10 84.26(10) . . ?
O1 Mn1 O10 174.65(10) . . ?
N3 Mn1 O10 87.78(8) . . ?
O10' Mn1 O10 24.29(16) . . ?
O2 Mn2 O2 180.0 . 2_666 ?
O2 Mn2 O5 91.60(7) . . ?
O2 Mn2 O5 88.40(7) 2_666 . ?
O2 Mn2 O5 88.40(7) . 2_666 ?
O2 Mn2 O5 91.60(7) 2_666 2_666 ?
O5 Mn2 O5 180.00(6) . 2_666 ?
O2 Mn2 N3 88.51(6) . 2_666 ?
O2 Mn2 N3 91.49(6) 2_666 2_666 ?
O5 Mn2 N3 88.40(7) . 2_666 ?
O5 Mn2 N3 91.60(7) 2_666 2_666 ?
O2 Mn2 N3 91.49(6) . . ?
O2 Mn2 N3 88.51(6) 2_666 . ?
O5 Mn2 N3 91.60(7) . . ?
O5 Mn2 N3 88.40(7) 2_666 . ?
N3 Mn2 N3 180.00(7) 2_666 . ?
O2 C1 O1 127.3(2) . . ?
O2 C1 C2 117.66(18) . . ?
O1 C1 C2 115.00(17) . . ?
N1 C2 C1 109.37(17) . . ?
N1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 C5 120.3(2) . . ?
N1 C3 H3A 119.8 . . ?
C5 C3 H3A 119.8 . . ?
N1 C4 C6 120.3(2) . . ?
N1 C4 H4A 119.9 . . ?
C6 C4 H4A 119.9 . . ?
C3 C5 C7 120.1(2) . . ?
C3 C5 H5A 119.9 . . ?
C7 C5 H5A 119.9 . . ?
C4 C6 C7 120.0(2) . . ?
C4 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C5 118.1(2) . . ?
C6 C7 C8 121.0(2) . . ?
C5 C7 C8 121.0(2) . . ?
C9 C8 C10 117.7(2) . . ?
C9 C8 C7 121.6(2) . . ?
C10 C8 C7 120.8(2) . . ?
C11 C9 C8 119.9(2) . . ?
C11 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C12 C10 C8 120.0(2) . . ?
C12 C10 H10A 120.0 . . ?
C8 C10 H10A 120.0 . . ?
N2 C11 C9 120.7(2) . . ?
N2 C11 H11A 119.6 . . ?
C9 C11 H11A 119.6 . . ?
N2 C12 C10 120.7(2) . . ?
N2 C12 H12A 119.6 . . ?
C10 C12 H12A 119.6 . . ?
N2 C13 C14 111.9(2) . . ?
N2 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
O4 C14 O3 128.3(3) . . ?
O4 C14 C13 119.6(2) . . ?
O3 C14 C13 112.1(2) . . ?
C4 N1 C3 121.17(18) . . ?
C4 N1 C2 118.70(18) . . ?
C3 N1 C2 119.85(18) . . ?
C11 N2 C12 121.0(2) . . ?
C11 N2 C13 120.0(2) . . ?
C12 N2 C13 118.8(2) . . ?
N4 N3 Mn2 124.92(15) . . ?
N4 N3 Mn1 119.48(15) . . ?
Mn2 N3 Mn1 114.66(8) . . ?
N5 N4 N3 178.8(3) . . ?
C1 O1 Mn1 125.47(13) . . ?
C1 O2 Mn2 135.78(14) . . ?
C14 O3 Mn1 134.22(17) . 1_466 ?
S1 O5 Mn2 130.41(9) . . ?
S1 O6 Mn1 132.87(10) . . ?
O7 S1 O8 110.45(10) . . ?
O7 S1 O6 108.99(10) . . ?
O8 S1 O6 108.66(10) . . ?
O7 S1 O5 109.65(10) . . ?
O8 S1 O5 109.27(10) . . ?
O6 S1 O5 109.80(9) . . ?
Mn1 O9 H9D 124(2) . . ?
Mn1 O9 H9C 123(2) . . ?
H9D O9 H9C 107(3) . . ?
O10' O10 Mn1 76.5(4) . . ?
O10' O10 H10F 58(2) . . ?
Mn1 O10 H10F 104(2) . . ?
O10' O10 H10E 177(3) . . ?
Mn1 O10 H10E 101(3) . . ?
H10F O10 H10E 125(4) . . ?
O10 O10' Mn1 79.2(4) . . ?
O10 O10' H10F 51(2) . . ?
Mn1 O10' H10F 103(2) . . ?
O10 O10' H10D 161(4) . . ?
Mn1 O10' H10D 108(6) . . ?
H10F O10' H10D 110(4) . . ?
H5D OW5 H5C 105(4) . . ?
H4C OW4 H4D 112(3) . . ?
H3C OW3 H3D 113(4) . . ?
H2C OW2 H2D 110(4) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.067

# Attachment '- compound 2.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 772607'
#TrackingRef '- compound 2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 Mn2 N14 O7'
_chemical_formula_weight         604.30

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2653(3)
_cell_length_b                   11.4037(4)
_cell_length_c                   13.7104(4)
_cell_angle_alpha                78.3440(10)
_cell_angle_beta                 73.3940(10)
_cell_angle_gamma                71.7290(10)
_cell_volume                     1166.93(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9399
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.39

_exptl_crystal_description       patch
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7336
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        2.5
_diffrn_reflns_number            14514
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         26.01
_reflns_number_total             4495
_reflns_number_gt                4167
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+2.3998P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4495
_refine_ls_number_parameters     355
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mn1A Mn -0.01334(5) 0.82667(4) 0.21658(3) 0.02699(13) Uani 1 1 d . . .
Mn2A Mn 0.17944(5) 1.04378(4) -0.01049(3) 0.02346(13) Uani 1 1 d . . .
C1 C 0.3731(4) 0.7801(2) 0.0816(2) 0.0248(5) Uani 1 1 d . . .
C2 C 0.5443(4) 0.6757(3) 0.0643(2) 0.0313(6) Uani 1 1 d . . .
H2A H 0.5492 0.6329 0.0087 0.038 Uiso 1 1 calc R . .
H2B H 0.6425 0.7119 0.0437 0.038 Uiso 1 1 calc R . .
C3 C 0.6921(4) 0.5696(3) 0.2017(2) 0.0325(6) Uani 1 1 d . . .
H3A H 0.7729 0.6159 0.1741 0.039 Uiso 1 1 calc R . .
C4 C 0.4434(4) 0.5194(3) 0.1954(2) 0.0343(7) Uani 1 1 d . . .
H4A H 0.3536 0.5312 0.1632 0.041 Uiso 1 1 calc R . .
C5 C 0.4529(4) 0.4354(3) 0.2827(2) 0.0360(7) Uani 1 1 d . . .
H5A H 0.3699 0.3906 0.3093 0.043 Uiso 1 1 calc R . .
C6 C 0.7069(4) 0.4862(3) 0.2887(2) 0.0335(6) Uani 1 1 d . . .
H6A H 0.7983 0.4759 0.3192 0.040 Uiso 1 1 calc R . .
C7 C 0.5865(4) 0.4179(3) 0.3307(2) 0.0285(6) Uani 1 1 d . . .
C8 C 0.5968(4) 0.3280(3) 0.4251(2) 0.0269(6) Uani 1 1 d . . .
C9 C 0.6716(4) 0.3450(3) 0.4993(2) 0.0299(6) Uani 1 1 d . . .
H9A H 0.7197 0.4115 0.4887 0.036 Uiso 1 1 calc R . .
C10 C 0.5260(4) 0.2282(3) 0.4444(2) 0.0306(6) Uani 1 1 d . . .
H10A H 0.4752 0.2147 0.3968 0.037 Uiso 1 1 calc R . .
C11 C 0.5308(4) 0.1494(3) 0.5339(2) 0.0291(6) Uani 1 1 d . . .
H11A H 0.4826 0.0827 0.5467 0.035 Uiso 1 1 calc R . .
C12 C 0.6733(4) 0.2628(3) 0.5875(2) 0.0286(6) Uani 1 1 d . . .
H12A H 0.7231 0.2737 0.6367 0.034 Uiso 1 1 calc R . .
C13 C 0.6026(3) 0.0808(3) 0.6996(2) 0.0258(6) Uani 1 1 d . . .
H13A H 0.6807 0.0938 0.7350 0.031 Uiso 1 1 calc R . .
H13B H 0.6458 -0.0043 0.6837 0.031 Uiso 1 1 calc R . .
C14 C 0.4181(3) 0.1007(2) 0.7700(2) 0.0231(5) Uani 1 1 d . . .
O1 O 0.3543(3) 0.85829(19) 0.00558(16) 0.0337(5) Uani 1 1 d . . .
O2 O 0.2703(3) 0.77709(19) 0.16777(15) 0.0304(4) Uani 1 1 d . . .
O3 O 0.4113(3) 0.0618(2) 0.86292(15) 0.0314(5) Uani 1 1 d . . .
O4 O 0.2925(3) 0.1506(2) 0.72993(16) 0.0384(5) Uani 1 1 d . . .
O5 O 0.2755(3) 1.1057(2) 0.09404(17) 0.0354(5) Uani 1 1 d D . .
H5C H 0.379(3) 1.069(3) 0.102(3) 0.053(12) Uiso 1 1 d D . .
H5D H 0.239(5) 1.174(2) 0.122(3) 0.053(12) Uiso 1 1 d D . .
N1 N -0.0192(4) 0.9231(4) 0.3402(2) 0.0532(8) Uani 1 1 d . . .
N2 N -0.0986(4) 0.9175(3) 0.4251(2) 0.0406(6) Uani 1 1 d . . .
N3 N -0.1779(5) 0.9134(4) 0.5099(3) 0.0652(10) Uani 1 1 d . . .
N4 N -0.0526(3) 1.0087(2) 0.11196(17) 0.0255(5) Uani 1 1 d U . .
N5 N -0.1505(6) 1.0999(4) 0.1642(3) 0.0739(11) Uani 1 1 d U . .
N6 N -0.2175(12) 1.1812(5) 0.2147(5) 0.191(5) Uani 1 1 d U . .
N7 N 0.0316(3) 1.2370(2) -0.0686(2) 0.0328(6) Uani 1 1 d . . .
N8 N -0.0747(4) 1.3264(3) -0.0385(2) 0.0420(7) Uani 1 1 d . . .
N9 N -0.1798(7) 1.4148(4) -0.0131(4) 0.0962(17) Uani 1 1 d . . .
N10 N 0.0219(4) 0.6406(3) 0.3040(3) 0.0600(10) Uani 1 1 d . . .
N11 N -0.0707(4) 0.6184(3) 0.3830(2) 0.0405(6) Uani 1 1 d . . .
N12 N -0.1622(5) 0.5921(3) 0.4610(3) 0.0570(8) Uani 1 1 d . . .
N13 N 0.5621(3) 0.5843(2) 0.15646(18) 0.0278(5) Uani 1 1 d . . .
N14 N 0.6040(3) 0.1669(2) 0.60339(16) 0.0240(5) Uani 1 1 d . . .
OW1 O 0.1558(7) 1.3323(4) 0.1617(3) 0.1068(16) Uani 1 1 d D . .
H1D H 0.070(7) 1.376(4) 0.138(5) 0.160 Uiso 1 1 d D . .
H1C H 0.123(9) 1.315(6) 0.2283(12) 0.160 Uiso 1 1 d D . .
OW2 O 0.0909(5) 1.3219(3) 0.3701(2) 0.0671(8) Uani 1 1 d D . .
H2C H 0.092(8) 1.366(4) 0.414(3) 0.101 Uiso 1 1 d D . .
H2D H 0.118(8) 1.245(2) 0.397(4) 0.10(2) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1A 0.0210(2) 0.0335(2) 0.0221(2) 0.00277(17) -0.00453(16) -0.00581(17)
Mn2A 0.0210(2) 0.0262(2) 0.0198(2) 0.00373(16) -0.00397(15) -0.00665(16)
C1 0.0244(13) 0.0238(13) 0.0247(14) 0.0015(10) -0.0061(11) -0.0070(11)
C2 0.0314(15) 0.0266(14) 0.0237(14) 0.0069(11) -0.0012(11) -0.0021(12)
C3 0.0282(14) 0.0307(15) 0.0331(15) 0.0061(12) -0.0035(12) -0.0102(12)
C4 0.0357(16) 0.0285(15) 0.0383(16) 0.0084(12) -0.0157(13) -0.0100(12)
C5 0.0360(16) 0.0351(16) 0.0368(17) 0.0122(13) -0.0130(13) -0.0159(13)
C6 0.0323(15) 0.0365(16) 0.0308(15) 0.0067(12) -0.0111(12) -0.0118(13)
C7 0.0300(14) 0.0264(14) 0.0236(13) 0.0025(11) -0.0046(11) -0.0053(11)
C8 0.0251(13) 0.0274(14) 0.0234(13) 0.0026(11) -0.0041(11) -0.0055(11)
C9 0.0309(15) 0.0302(14) 0.0293(15) 0.0041(11) -0.0073(12) -0.0139(12)
C10 0.0392(16) 0.0314(15) 0.0232(14) 0.0039(11) -0.0111(12) -0.0137(13)
C11 0.0356(15) 0.0285(14) 0.0232(13) 0.0015(11) -0.0055(11) -0.0130(12)
C12 0.0255(14) 0.0348(15) 0.0248(14) 0.0018(11) -0.0060(11) -0.0107(12)
C13 0.0227(13) 0.0301(14) 0.0192(13) 0.0054(10) -0.0033(10) -0.0067(11)
C14 0.0229(13) 0.0229(12) 0.0206(13) 0.0039(10) -0.0029(10) -0.0085(10)
O1 0.0334(11) 0.0285(10) 0.0284(10) 0.0086(8) -0.0072(9) -0.0011(9)
O2 0.0242(10) 0.0344(11) 0.0245(10) 0.0021(8) -0.0018(8) -0.0038(8)
O3 0.0254(10) 0.0448(12) 0.0197(9) 0.0079(8) -0.0038(8) -0.0122(9)
O4 0.0223(10) 0.0585(14) 0.0255(10) 0.0113(10) -0.0051(8) -0.0093(10)
O5 0.0279(11) 0.0424(13) 0.0374(12) -0.0077(10) -0.0111(9) -0.0070(9)
N1 0.0449(17) 0.087(3) 0.0323(16) -0.0168(15) -0.0038(13) -0.0233(17)
N2 0.0396(15) 0.0420(15) 0.0362(17) -0.0109(12) -0.0091(13) -0.0017(12)
N3 0.081(3) 0.059(2) 0.0401(19) -0.0120(16) 0.0043(18) -0.0114(19)
N4 0.0237(11) 0.0271(11) 0.0235(11) 0.0075(9) -0.0055(9) -0.0106(9)
N5 0.087(3) 0.059(2) 0.059(2) -0.0052(18) -0.005(2) -0.008(2)
N6 0.284(10) 0.060(3) 0.089(4) -0.016(3) 0.082(5) 0.037(4)
N7 0.0340(13) 0.0279(13) 0.0321(13) 0.0010(10) -0.0081(11) -0.0050(11)
N8 0.0448(16) 0.0361(15) 0.0392(15) -0.0076(12) -0.0114(12) 0.0003(13)
N9 0.100(4) 0.073(3) 0.098(3) -0.046(3) -0.034(3) 0.034(3)
N10 0.0408(17) 0.0522(19) 0.060(2) 0.0281(16) -0.0023(15) -0.0062(14)
N11 0.0391(15) 0.0324(14) 0.0476(18) 0.0073(12) -0.0131(14) -0.0114(12)
N12 0.063(2) 0.055(2) 0.0485(19) 0.0056(15) -0.0035(16) -0.0256(17)
N13 0.0277(12) 0.0226(11) 0.0249(12) 0.0042(9) -0.0034(9) -0.0025(9)
N14 0.0224(11) 0.0277(11) 0.0179(11) 0.0033(9) -0.0023(8) -0.0071(9)
OW1 0.155(4) 0.070(2) 0.069(2) -0.0166(19) -0.012(3) -0.001(2)
OW2 0.085(2) 0.061(2) 0.0563(18) -0.0049(15) -0.0185(16) -0.0200(18)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mn1A O4 2.159(2) 2_566 ?
Mn1A O2 2.165(2) . ?
Mn1A N1 2.181(3) . ?
Mn1A N10 2.192(3) . ?
Mn1A N4 2.261(2) . ?
Mn1A N7 2.346(3) 2_575 ?
Mn2A O5 2.144(2) . ?
Mn2A O1 2.165(2) . ?
Mn2A O3 2.2200(19) 1_564 ?
Mn2A N4 2.226(2) 2_575 ?
Mn2A N4 2.242(2) . ?
Mn2A N7 2.267(2) . ?
C1 O1 1.239(3) . ?
C1 O2 1.244(3) . ?
C1 C2 1.531(4) . ?
C2 N13 1.477(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N13 1.339(4) . ?
C3 C6 1.376(4) . ?
C3 H3A 0.9300 . ?
C4 N13 1.339(4) . ?
C4 C5 1.379(4) . ?
C4 H4A 0.9300 . ?
C5 C7 1.385(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.381(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.486(4) . ?
C8 C10 1.383(4) . ?
C8 C9 1.403(4) . ?
C9 C12 1.373(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.369(4) . ?
C10 H10A 0.9300 . ?
C11 N14 1.339(4) . ?
C11 H11A 0.9300 . ?
C12 N14 1.340(4) . ?
C12 H12A 0.9300 . ?
C13 N14 1.476(3) . ?
C13 C14 1.529(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O4 1.238(3) . ?
C14 O3 1.253(3) . ?
O3 Mn2A 2.2200(19) 1_546 ?
O4 Mn1A 2.159(2) 2_566 ?
O5 H5C 0.853(18) . ?
O5 H5D 0.863(18) . ?
N1 N2 1.161(4) . ?
N2 N3 1.160(4) . ?
N4 N5 1.301(5) . ?
N4 Mn2A 2.226(2) 2_575 ?
N5 N6 1.168(6) . ?
N7 N8 1.176(4) . ?
N7 Mn1A 2.346(3) 2_575 ?
N8 N9 1.146(5) . ?
N10 N11 1.166(4) . ?
N11 N12 1.165(4) . ?
OW1 H1D 0.84(2) . ?
OW1 H1C 0.876(18) . ?
OW2 H2C 0.864(19) . ?
OW2 H2D 0.860(19) . ?

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
O4 Mn1A O2 172.24(9) 2_566 . ?
O4 Mn1A N1 90.42(11) 2_566 . ?
O2 Mn1A N1 93.05(10) . . ?
O4 Mn1A N10 87.15(10) 2_566 . ?
O2 Mn1A N10 85.58(10) . . ?
N1 Mn1A N10 96.23(15) . . ?
O4 Mn1A N4 92.15(8) 2_566 . ?
O2 Mn1A N4 94.77(8) . . ?
N1 Mn1A N4 90.26(12) . . ?
N10 Mn1A N4 173.48(13) . . ?
O4 Mn1A N7 86.86(9) 2_566 2_575 ?
O2 Mn1A N7 91.05(9) . 2_575 ?
N1 Mn1A N7 168.53(12) . 2_575 ?
N10 Mn1A N7 94.77(13) . 2_575 ?
N4 Mn1A N7 78.72(9) . 2_575 ?
O5 Mn2A O1 92.18(9) . . ?
O5 Mn2A O3 91.72(8) . 1_564 ?
O1 Mn2A O3 78.85(8) . 1_564 ?
O5 Mn2A N4 174.15(9) . 2_575 ?
O1 Mn2A N4 92.43(9) . 2_575 ?
O3 Mn2A N4 92.71(8) 1_564 2_575 ?
O5 Mn2A N4 92.45(9) . . ?
O1 Mn2A N4 97.42(8) . . ?
O3 Mn2A N4 174.52(9) 1_564 . ?
N4 Mn2A N4 83.38(9) 2_575 . ?
O5 Mn2A N7 95.15(9) . . ?
O1 Mn2A N7 165.85(9) . . ?
O3 Mn2A N7 88.83(9) 1_564 . ?
N4 Mn2A N7 81.12(9) 2_575 . ?
N4 Mn2A N7 94.35(9) . . ?
O1 C1 O2 127.9(3) . . ?
O1 C1 C2 114.4(2) . . ?
O2 C1 C2 117.7(2) . . ?
N13 C2 C1 112.9(2) . . ?
N13 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N13 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N13 C3 C6 120.4(3) . . ?
N13 C3 H3A 119.8 . . ?
C6 C3 H3A 119.8 . . ?
N13 C4 C5 120.7(3) . . ?
N13 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C7 119.7(3) . . ?
C4 C5 H5A 120.2 . . ?
C7 C5 H5A 120.2 . . ?
C3 C6 C7 120.2(3) . . ?
C3 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C6 C7 C5 118.3(3) . . ?
C6 C7 C8 121.9(3) . . ?
C5 C7 C8 119.9(3) . . ?
C10 C8 C9 118.2(3) . . ?
C10 C8 C7 120.9(3) . . ?
C9 C8 C7 120.8(3) . . ?
C12 C9 C8 119.4(3) . . ?
C12 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C11 C10 C8 119.8(3) . . ?
C11 C10 H10A 120.1 . . ?
C8 C10 H10A 120.1 . . ?
N14 C11 C10 121.0(3) . . ?
N14 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
N14 C12 C9 120.7(3) . . ?
N14 C12 H12A 119.6 . . ?
C9 C12 H12A 119.6 . . ?
N14 C13 C14 111.5(2) . . ?
N14 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N14 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
O4 C14 O3 127.0(3) . . ?
O4 C14 C13 117.6(2) . . ?
O3 C14 C13 115.4(2) . . ?
C1 O1 Mn2A 131.79(19) . . ?
C1 O2 Mn1A 132.31(18) . . ?
C14 O3 Mn2A 128.89(18) . 1_546 ?
C14 O4 Mn1A 133.62(18) . 2_566 ?
Mn2A O5 H5C 119(2) . . ?
Mn2A O5 H5D 131(2) . . ?
H5C O5 H5D 108(3) . . ?
N2 N1 Mn1A 129.6(3) . . ?
N3 N2 N1 179.2(4) . . ?
N5 N4 Mn2A 115.2(3) . 2_575 ?
N5 N4 Mn2A 117.1(2) . . ?
Mn2A N4 Mn2A 96.62(9) 2_575 . ?
N5 N4 Mn1A 110.4(2) . . ?
Mn2A N4 Mn1A 97.09(9) 2_575 . ?
Mn2A N4 Mn1A 117.92(10) . . ?
N6 N5 N4 170.6(8) . . ?
N8 N7 Mn2A 140.9(2) . . ?
N8 N7 Mn1A 117.7(2) . 2_575 ?
Mn2A N7 Mn1A 93.59(9) . 2_575 ?
N9 N8 N7 177.1(4) . . ?
N11 N10 Mn1A 123.2(3) . . ?
N12 N11 N10 177.6(4) . . ?
C3 N13 C4 120.8(2) . . ?
C3 N13 C2 120.4(2) . . ?
C4 N13 C2 118.8(2) . . ?
C11 N14 C12 120.8(2) . . ?
C11 N14 C13 119.0(2) . . ?
C12 N14 C13 120.2(2) . . ?
H1D OW1 H1C 110(3) . . ?
H2C OW2 H2D 107(3) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.073