# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_compound_mautner
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef 'MnBPA2.5.cif'

_publ_contact_author             
;
Prof. Roberto Cortes Montero
Facultad de Ciencia y Tecnolog\'ia
Dpto. de Qu\'imica Inorg\'anica
Universidad del Pa\'is Vasco
Apartado 644
48080 Bilbao
Spain
;
_publ_contact_author_phone       '34 4 6012704'
_publ_contact_author_fax         '34 4 6013500'
_publ_contact_author_email       roberto.cortes@ehu.es
_publ_section_title              
; Structural
;

loop_
_publ_author_name
_publ_author_address

'Noelia de la Pinta'
; Dpto. Qu\'imica Inorg\'anica
Facultad de Ciencia y Tecnolog\'ia
Uiversidad del Pa\'is Vasco/E.H.U.
P.O. Box 644
48080 Bilbao
Spain
;
'M. Luz Fidalgo'
; Dpto. de Qu\'imica Inorg\'anica
Facultad de Farmacia
Uiversidad del Pa\'is Vasco/E.H.U.
P.O. Box 450
01006 Vitoria
Spain
;
'Luis Lezama'
; Dpto. Qu\'imica Inorg\'anica
Facultad de Ciencia y Tecnolog\'ia
Uiversidad del Pa\'is Vasco/E.H.U.
P.O. Box 644
48080 Bilbao
Spain
;
'Franz A. Mautner'
; Institut f\"ur Physikalische und Theoretische Chemie
Technische Universit\"at Graz
Rechbauerstra\&se 12
8010 Graz
Austria
;
'Gotzon Madariaga'
; Dpto. de F\'isica de la Materia Condensada
Facultad de Ciencia y Tecnolog\'ia
Uiversidad del Pa\'is Vasco/E.H.U.
P.O. Box 644
48080 Bilbao
Spain
;
R.Cortes
; Dpto. Qu\'imica Inorg\'anica
Facultad de Ciencia y Tecnolog\'ia
Uiversidad del Pa\'is Vasco/E.H.U.
P.O. Box 644
48080 Bilbao
Spain
;
_publ_contact_author_name        'Prof. Roberto Cortes Montero'

data_sad1
_database_code_depnum_ccdc_archive 'CCDC 802503'
#TrackingRef 'MnBPA2.5.cif'

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Mn(bpa)2(NCO)2(H2O))(pba)0.5(H2O)0.25
_chemical_formula_moiety         
'4(C26 H26 Mn N6 O3), 2(C12 H12 N2), 4(H0.50 O0.25)'
_chemical_formula_sum            'C128 H130 Mn4 N28 O13'
_chemical_formula_weight         2488.36

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_hall  '-P 2yn'
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.954(3)
_cell_length_b                   10.562(2)
_cell_length_c                   22.380(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.29(3)
_cell_angle_gamma                90.00
_cell_volume                     3149.3(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      1.305
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    flotation
_exptl_crystal_F_000             1298
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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       'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21258
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 1.0
_reflns_number_total             5384
_reflns_number_gt                4721
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Bruker SMART (1998)'
_computing_cell_refinement       'Bruker SAINT (1998)'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
or flagged by the user for potential systematic errors. Weighted R-factors
wR and all goodnesses 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 observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0429P)^2^+3.1458P] 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         5384
_refine_ls_number_parameters     403
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_all         0.1101
_refine_ls_wR_factor_ref         0.1050
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.076
_refine_ls_shift/su_max          0.004
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.00027(3) 0.25388(3) 0.23259(2) 0.01874(12) Uani 1 d . .
N1 N 0.03073(15) 0.4168(2) 0.29592(10) 0.0232(5) Uani 1 d . .
C1 C 0.0433(2) 0.4658(2) 0.34447(12) 0.0218(6) Uani 1 d . .
O1 O 0.0555(2) 0.5193(2) 0.39449(9) 0.0361(5) Uani 1 d . .
N2 N -0.0293(2) 0.0922(2) 0.17044(10) 0.0243(5) Uani 1 d . .
C2 C -0.0784(2) 0.0161(2) 0.13656(12) 0.0222(6) Uani 1 d . .
O2 O -0.12899(14) -0.0628(2) 0.10137(8) 0.0316(4) Uani 1 d . .
O3 O 0.06362(13) 0.1338(2) 0.31526(8) 0.0232(4) Uani 1 d D .
H3A H 0.0340 0.1324 0.3421 0.039(9) Uiso 1 d D .
H3B H 0.1229 0.1550 0.3368 0.062(11) Uiso 1 d D .
N3 N 0.15751(14) 0.2740(2) 0.21660(9) 0.0204(5) Uani 1 d . .
C3 C 0.1920(2) 0.1888(2) 0.18324(11) 0.0219(5) Uani 1 d . .
H3 H 0.1514 0.1201 0.16619 0.026 Uiso 1 calc R .
C4 C 0.2846(2) 0.1985(2) 0.17304(12) 0.0238(6) Uani 1 d . .
H4 H 0.3050 0.1370 0.14963 0.029 Uiso 1 calc R .
C5 C 0.3474(2) 0.3000(2) 0.19775(11) 0.0211(5) Uani 1 d . .
C6 C 0.3112(2) 0.3890(2) 0.23138(12) 0.0236(6) Uani 1 d . .
H6 H 0.3499 0.4592 0.24843 0.028 Uiso 1 calc R .
C7 C 0.2175(2) 0.3727(2) 0.23943(12) 0.0248(6) Uani 1 d . .
H7 H 0.1948 0.4338 0.26196 0.030 Uiso 1 calc R .
C8 C 0.4516(2) 0.3112(3) 0.19076(12) 0.0246(6) Uani 1 d . .
H8A H 0.4678 0.3998 0.18747 0.032 Uiso 1 calc R .
H8B H 0.4538 0.2687 0.15277 0.032 Uiso 1 calc R .
C9 C 0.5288(2) 0.2518(2) 0.24719(12) 0.0230(5) Uani 1 d . .
H9A H 0.5277 0.2973 0.28464 0.030 Uiso 1 calc R .
H9B H 0.5093 0.1649 0.25159 0.030 Uiso 1 calc R .
C10 C -0.1914(2) 0.3092(3) 0.28231(12) 0.0275(6) Uani 1 d . .
H10 H -0.1414 0.3508 0.31291 0.033 Uiso 1 calc R .
C11 C -0.2882(2) 0.3128(3) 0.28676(12) 0.0283(6) Uani 1 d . .
H11 H -0.3014 0.3560 0.31968 0.034 Uiso 1 calc R .
C12 C -0.3652(2) 0.2527(2) 0.24260(12) 0.0215(5) Uani 1 d . .
C13 C -0.3391(2) 0.1914(3) 0.19461(13) 0.0306(6) Uani 1 d . .
H13 H -0.3879 0.1497 0.16330 0.037 Uiso 1 calc R .
C14 C -0.2405(2) 0.1924(3) 0.19354(13) 0.0312(6) Uani 1 d . .
H14 H -0.2252 0.1509 0.16087 0.037 Uiso 1 calc R .
N4 N -0.16535(15) 0.2500(2) 0.23714(10) 0.0228(5) Uani 1 d . .
N5 N -0.05823(15) 0.3881(2) 0.14892(9) 0.0226(5) Uani 1 d . .
C15 C -0.1046(2) 0.4962(2) 0.15551(12) 0.0231(5) Uani 1 d . .
H15 H -0.1123 0.5146 0.19447 0.028 Uiso 1 calc R .
C16 C -0.1414(2) 0.5812(2) 0.10758(12) 0.0247(6) Uani 1 d . .
H16 H -0.1709 0.6563 0.11493 0.030 Uiso 1 calc R .
C17 C -0.1344(2) 0.5549(2) 0.04819(12) 0.0242(6) Uani 1 d . .
C18 C -0.0863(2) 0.4432(3) 0.04139(12) 0.0274(6) Uani 1 d . .
H18 H -0.0789 0.4217 0.00271 0.033 Uiso 1 calc R .
C19 C -0.0495(2) 0.3642(3) 0.09212(12) 0.0264(6) Uani 1 d . .
H19 H -0.0170 0.2903 0.08649 0.032 Uiso 1 calc R .
C20 C -0.1849(2) 0.6376(3) -0.00686(13) 0.0301(6) Uani 1 d . .
H20A H -0.1479 0.6340 -0.03727 0.039 Uiso 1 calc R .
H20B H -0.1849 0.7247 0.00694 0.039 Uiso 1 calc R .
C21 C -0.2944(2) 0.5935(3) -0.03784(12) 0.0315(6) Uani 1 d . .
H21A H -0.3242 0.6446 -0.07471 0.041 Uiso 1 calc R .
H21B H -0.2942 0.5061 -0.05112 0.041 Uiso 1 calc R .
C22 C -0.4221(2) 0.5217(4) 0.08579(14) 0.0439(8) Uani 1 d . .
H22 H -0.4291 0.4533 0.11037 0.053 Uiso 1 calc R .
C23 C -0.3686(2) 0.5034(3) 0.04314(12) 0.0329(7) Uani 1 d . .
H23 H -0.3410 0.4247 0.03936 0.039 Uiso 1 calc R .
C24 C -0.3569(2) 0.6044(3) 0.00625(12) 0.0304(6) Uani 1 d . .
C25 C -0.4015(2) 0.7185(3) 0.01361(14) 0.0378(7) Uani 1 d . .
H25 H -0.3960 0.7886 -0.01037 0.045 Uiso 1 calc R .
C26 C -0.4542(2) 0.7271(4) 0.0569(2) 0.0471(9) Uani 1 d . .
H26 H -0.4844 0.8039 0.0608 0.057 Uiso 1 calc R .
N6 N -0.4641(2) 0.6313(3) 0.09355(12) 0.0491(8) Uani 1 d . .
N7 N 0.2537(2) 0.2184(2) 0.38728(11) 0.0327(5) Uani 1 d . .
C27 C 0.3443(2) 0.2180(3) 0.37810(13) 0.0308(6) Uani 1 d . .
H27 H 0.3531 0.1683 0.34581 0.037 Uiso 1 calc R .
C28 C 0.4251(2) 0.2865(3) 0.41341(13) 0.0366(7) Uani 1 d . .
H28 H 0.4857 0.2840 0.40410 0.044 Uiso 1 calc R .
C29 C 0.4160(2) 0.3587(3) 0.46244(14) 0.0390(7) Uani 1 d . .
C30 C 0.3199(2) 0.3649(3) 0.47093(15) 0.0417(8) Uani 1 d . .
H30 H 0.3084 0.4168 0.50168 0.050 Uiso 1 calc R .
C31 C 0.2430(2) 0.2928(3) 0.43281(14) 0.0337(7) Uani 1 d . .
H31 H 0.1803 0.2966 0.43939 0.040 Uiso 1 calc R .
C32 C 0.5067(2) 0.4303(3) 0.50647(14) 0.0407(8) Uani 1 d . .
H32A H 0.5108 0.4134 0.54976 0.053 Uiso 1 calc R .
H32B H 0.5684 0.4016 0.49937 0.053 Uiso 1 calc R .
O4 O 0.0995(2) 0.4398(3) 0.53134(14) 0.075(3) Uani 0.25 d PRD .
H40 H 0.0811 0.4710 0.49464 0.107(49) Uiso 0.25 d PRD .
H41 H 0.1586 0.4691 0.54594 0.107(49) Uiso 0.25 d PRD .

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 0.0132(2) 0.0218(2) 0.0223(2) -0.0012(2) 0.00702(15) -0.00007(15)
N1 0.0184(11) 0.0241(11) 0.0272(12) -0.0043(10) 0.0071(9) -0.0013(9)
C1 0.0131(12) 0.0222(13) 0.031(2) 0.0048(12) 0.0081(11) 0.0001(10)
O1 0.0469(12) 0.0351(11) 0.0263(10) -0.0080(9) 0.0107(9) 0.0013(9)
N2 0.0215(11) 0.0258(12) 0.0273(12) -0.0061(10) 0.0098(9) -0.0015(9)
C2 0.0197(13) 0.0271(14) 0.0241(13) 0.0033(12) 0.0129(11) 0.0032(11)
O2 0.0323(10) 0.0348(11) 0.0306(10) -0.0094(9) 0.0141(9) -0.0136(9)
O3 0.0208(10) 0.0275(10) 0.0223(10) 0.0003(8) 0.0079(8) -0.0009(8)
N3 0.0161(10) 0.0214(11) 0.0244(11) 0.0017(9) 0.0072(9) 0.0008(8)
C3 0.0178(12) 0.0239(13) 0.0246(13) 0.0013(11) 0.0071(10) -0.0001(10)
C4 0.0193(13) 0.0283(14) 0.0250(14) 0.0021(11) 0.0084(11) 0.0056(11)
C5 0.0150(12) 0.0274(13) 0.0222(13) 0.0090(11) 0.0077(10) 0.0045(10)
C6 0.0161(12) 0.0261(14) 0.0300(14) 0.0015(11) 0.0091(11) -0.0024(10)
C7 0.0220(13) 0.0261(14) 0.0289(14) -0.0016(11) 0.0113(11) 0.0013(11)
C8 0.0186(13) 0.0278(14) 0.0310(14) 0.0068(12) 0.0130(11) 0.0028(11)
C9 0.0144(12) 0.0287(14) 0.0276(14) -0.0007(11) 0.0090(10) -0.0009(10)
C10 0.0179(13) 0.038(2) 0.0272(14) -0.0050(12) 0.0077(11) -0.0050(11)
C11 0.0238(14) 0.036(2) 0.0275(14) -0.0058(12) 0.0116(11) -0.0007(12)
C12 0.0152(12) 0.0233(13) 0.0269(14) 0.0065(11) 0.0076(10) 0.0030(10)
C13 0.0193(13) 0.036(2) 0.036(2) -0.0129(13) 0.0082(12) -0.0055(12)
C14 0.0206(14) 0.035(2) 0.040(2) -0.0125(13) 0.0124(12) -0.0006(12)
N4 0.0164(10) 0.0270(12) 0.0262(11) -0.0017(9) 0.0084(9) 0.0000(9)
N5 0.0176(10) 0.0271(12) 0.0235(11) -0.0029(9) 0.0069(9) -0.0007(9)
C15 0.0196(12) 0.0272(14) 0.0220(13) -0.0048(11) 0.0055(10) -0.0011(11)
C16 0.0199(13) 0.0233(13) 0.0300(14) -0.0034(11) 0.0058(11) 0.0011(10)
C17 0.0165(12) 0.0279(14) 0.0290(14) 0.0028(11) 0.0076(11) -0.0027(10)
C18 0.0241(13) 0.035(2) 0.0261(14) 0.0004(12) 0.0129(11) 0.0011(12)
C19 0.0228(13) 0.0278(14) 0.0315(15) -0.0012(12) 0.0128(11) 0.0048(11)
C20 0.0260(14) 0.036(2) 0.0316(15) 0.0082(12) 0.0138(12) 0.0025(12)
C21 0.0267(14) 0.047(2) 0.0226(14) 0.0052(12) 0.0097(12) 0.0059(13)
C22 0.030(2) 0.074(2) 0.027(2) -0.001(2) 0.0068(13) -0.020(2)
C23 0.0217(14) 0.050(2) 0.0263(14) -0.0004(13) 0.0056(11) -0.0047(13)
C24 0.0193(13) 0.048(2) 0.0214(13) -0.0027(12) 0.0028(11) -0.0042(12)
C25 0.027(2) 0.050(2) 0.037(2) -0.0055(14) 0.0110(13) -0.0016(13)
C26 0.030(2) 0.063(2) 0.051(2) -0.021(2) 0.017(2) -0.007(2)
N6 0.0300(14) 0.085(2) 0.038(2) -0.020(2) 0.0184(12) -0.0161(15)
N7 0.0288(13) 0.0329(13) 0.0315(13) 0.0034(11) 0.0017(10) -0.0029(10)
C27 0.032(2) 0.034(2) 0.0248(14) 0.0011(12) 0.0058(12) -0.0021(12)
C28 0.031(2) 0.053(2) 0.030(2) -0.0028(14) 0.0148(13) -0.0103(14)
C29 0.033(2) 0.049(2) 0.038(2) -0.0057(14) 0.0159(13) -0.0113(14)
C30 0.043(2) 0.045(2) 0.043(2) -0.0114(15) 0.0213(15) -0.0118(15)
C31 0.0203(14) 0.037(2) 0.042(2) 0.0043(14) 0.0068(12) -0.0017(12)
C32 0.041(2) 0.048(2) 0.040(2) 0.0154(15) 0.0233(14) 0.0170(15)
O4 0.114(10) 0.063(7) 0.057(7) 0.002(6) 0.043(7) 0.022(7)

_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 N2 2.163(2) . yes
Mn1 N1 2.189(2) . yes
Mn1 O3 2.200(2) . yes
Mn1 N5 2.296(2) . yes
Mn1 N3 2.336(2) . yes
Mn1 N4 2.344(2) . yes
N1 C1 1.169(3) . yes
C1 O1 1.220(3) . yes
N2 C2 1.175(3) . yes
C2 O2 1.218(3) . yes
O3 H3A 0.82 . ?
O3 H3B 0.85 . ?
N3 C7 1.340(3) . ?
N3 C3 1.345(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.93 . ?
C4 C5 1.392(4) . ?
C4 H4 0.93 . ?
C5 C6 1.389(4) . ?
C5 C8 1.512(3) . ?
C6 C7 1.383(3) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
C8 C9 1.530(3) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 C12 1.513(3) 1_655 ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 N4 1.328(3) . ?
C10 C11 1.384(4) . ?
C10 H10 0.93 . ?
C11 C12 1.379(4) . ?
C11 H11 0.93 . ?
C12 C13 1.392(4) . ?
C12 C9 1.513(3) 1_455 ?
C13 C14 1.383(4) . ?
C13 H13 0.93 . ?
C14 N4 1.347(3) . ?
C14 H14 0.93 . ?
N5 C19 1.336(3) . ?
N5 C15 1.342(3) . ?
C15 C16 1.376(4) . ?
C15 H15 0.93 . ?
C16 C17 1.389(4) . ?
C16 H16 0.93 . ?
C17 C18 1.387(4) . ?
C17 C20 1.504(4) . ?
C18 C19 1.380(4) . ?
C18 H18 0.93 . ?
C19 H19 0.93 . ?
C20 C21 1.550(4) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C24 1.502(4) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 N6 1.332(4) . ?
C22 C23 1.390(4) . ?
C22 H22 0.93 . ?
C23 C24 1.389(4) . ?
C23 H23 0.93 . ?
C24 C25 1.389(4) . ?
C25 C26 1.383(4) . ?
C25 H25 0.93 . ?
C26 N6 1.334(5) . ?
C26 H26 0.93 . ?
N7 C31 1.330(4) . ?
N7 C27 1.340(4) . ?
C27 C28 1.375(4) . ?
C27 H27 0.93 . ?
C28 C29 1.372(4) . ?
C28 H28 0.93 . ?
C29 C30 1.412(4) . ?
C29 C32 1.550(4) . ?
C30 C31 1.384(4) . ?
C30 H30 0.93 . ?
C31 H31 0.93 . ?
C32 C32 1.502(6) 3_666 ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
O4 H40 0.85 . ?
O4 H41 0.85 . ?

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
N2 Mn1 N1 179.66(9) . . yes
N2 Mn1 O3 92.16(8) . . yes
N1 Mn1 O3 87.51(8) . . yes
N2 Mn1 N5 90.54(8) . . yes
N1 Mn1 N5 89.79(8) . . yes
O3 Mn1 N5 176.49(7) . . yes
N2 Mn1 N3 88.93(7) . . yes
N1 Mn1 N3 90.99(7) . . yes
O3 Mn1 N3 91.16(7) . . yes
N5 Mn1 N3 86.64(7) . . yes
N2 Mn1 N4 90.71(8) . . yes
N1 Mn1 N4 89.41(7) . . yes
O3 Mn1 N4 96.22(7) . . yes
N5 Mn1 N4 85.99(7) . . yes
N3 Mn1 N4 172.62(7) . . yes
C1 N1 Mn1 153.7(2) . . yes
N1 C1 O1 178.6(3) . . yes
C2 N2 Mn1 156.6(2) . . yes
N2 C2 O2 179.8(2) . . yes
Mn1 O3 H3A 117.4 . . ?
Mn1 O3 H3B 113.7 . . ?
H3A O3 H3B 101.9 . . ?
C7 N3 C3 116.5(2) . . ?
C7 N3 Mn1 121.4(2) . . ?
C3 N3 Mn1 122.1(2) . . ?
N3 C3 C4 123.3(2) . . ?
N3 C3 H3 118.37 . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 119.97 . . ?
C6 C5 C4 116.7(2) . . ?
C6 C5 C8 121.3(2) . . ?
C4 C5 C8 122.0(2) . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.10 . . ?
N3 C7 C6 123.7(2) . . ?
N3 C7 H7 118.16 . . ?
C6 C7 H7 118.2 . . ?
C5 C8 C9 110.2(2) . . ?
C5 C8 H8A 109.62 . . ?
C9 C8 H8A 109.62 . . ?
C5 C8 H8B 109.62 . . ?
C9 C8 H8B 109.62 . . ?
H8A C8 H8B 108.1 . . ?
C12 C9 C8 113.8(2) 1_655 . ?
C12 C9 H9A 108.79 1_655 . ?
C8 C9 H9A 108.79 . . ?
C12 C9 H9B 108.79 1_655 . ?
C8 C9 H9B 108.79 . . ?
H9A C9 H9B 107.7 . . ?
N4 C10 C11 124.2(2) . . ?
N4 C10 H10 117.92 . . ?
C11 C10 H10 117.9 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.85 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 116.1(2) . . ?
C11 C12 C9 121.6(2) . 1_455 ?
C13 C12 C9 122.3(2) . 1_455 ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.02 . . ?
N4 C14 C13 123.7(2) . . ?
N4 C14 H14 118.14 . . ?
C13 C14 H14 118.1 . . ?
C10 N4 C14 115.7(2) . . ?
C10 N4 Mn1 121.4(2) . . ?
C14 N4 Mn1 122.8(2) . . ?
C19 N5 C15 116.6(2) . . ?
C19 N5 Mn1 123.2(2) . . ?
C15 N5 Mn1 120.1(2) . . ?
N5 C15 C16 123.4(2) . . ?
N5 C15 H15 118.32 . . ?
C16 C15 H15 118.32 . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.03 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 116.7(2) . . ?
C18 C17 C20 121.9(2) . . ?
C16 C17 C20 121.2(2) . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
N5 C19 C18 123.5(2) . . ?
N5 C19 H19 118.26 . . ?
C18 C19 H19 118.3 . . ?
C17 C20 C21 110.6(2) . . ?
C17 C20 H20A 109.53 . . ?
C21 C20 H20A 109.53 . . ?
C17 C20 H20B 109.53 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C24 C21 C20 111.7(2) . . ?
C24 C21 H21A 109.27 . . ?
C20 C21 H21A 109.27 . . ?
C24 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
N6 C22 C23 123.9(3) . . ?
N6 C22 H22 118.1 . . ?
C23 C22 H22 118.1 . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C25 C24 C23 117.4(3) . . ?
C25 C24 C21 120.8(3) . . ?
C23 C24 C21 121.7(3) . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
N6 C26 C25 123.7(3) . . ?
N6 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C22 N6 C26 116.7(3) . . ?
C31 N7 C27 116.4(2) . . ?
N7 C27 C28 124.1(3) . . ?
N7 C27 H27 118.0 . . ?
C28 C27 H27 118.0 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 116.8(3) . . ?
C28 C29 C32 121.8(3) . . ?
C30 C29 C32 121.4(3) . . ?
C31 C30 C29 119.0(3) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
N7 C31 C30 123.6(3) . . ?
N7 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
C32 C32 C29 109.0(3) 3_666 . ?
C32 C32 H32A 109.9 3_666 . ?
C29 C32 H32A 109.9 . . ?
C32 C32 H32B 109.9 3_666 . ?
C29 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
H40 O4 H41 102.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mn1 N1 C1 -25.6(4) . . . . ?
N5 Mn1 N1 C1 156.7(4) . . . . ?
N3 Mn1 N1 C1 -116.7(4) . . . . ?
N4 Mn1 N1 C1 70.7(4) . . . . ?
O3 Mn1 N2 C2 108.4(5) . . . . ?
N5 Mn1 N2 C2 -73.9(5) . . . . ?
N3 Mn1 N2 C2 -160.5(5) . . . . ?
N4 Mn1 N2 C2 12.1(5) . . . . ?
N2 Mn1 N3 C7 173.3(2) . . . . ?
N1 Mn1 N3 C7 -7.1(2) . . . . ?
O3 Mn1 N3 C7 -94.6(2) . . . . ?
N5 Mn1 N3 C7 82.7(2) . . . . ?
N2 Mn1 N3 C3 -5.5(2) . . . . ?
N1 Mn1 N3 C3 174.2(2) . . . . ?
O3 Mn1 N3 C3 86.6(2) . . . . ?
N5 Mn1 N3 C3 -96.1(2) . . . . ?
C7 N3 C3 C4 1.1(3) . . . . ?
Mn1 N3 C3 C4 180.0(2) . . . . ?
N3 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C3 C4 C5 C8 176.8(2) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C8 C5 C6 C7 -176.9(2) . . . . ?
C3 N3 C7 C6 -1.3(4) . . . . ?
Mn1 N3 C7 C6 179.9(2) . . . . ?
C5 C6 C7 N3 0.3(4) . . . . ?
C6 C5 C8 C9 85.1(3) . . . . ?
C4 C5 C8 C9 -92.5(3) . . . . ?
C5 C8 C9 C12 177.0(2) . . . 1_655 ?
N4 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C10 C11 C12 C9 178.2(2) . . . 1_455 ?
C11 C12 C13 C14 0.5(4) . . . . ?
C9 C12 C13 C14 -178.3(3) 1_455 . . . ?
C12 C13 C14 N4 0.2(5) . . . . ?
C11 C10 N4 C14 0.7(4) . . . . ?
C11 C10 N4 Mn1 178.5(2) . . . . ?
C13 C14 N4 C10 -0.8(4) . . . . ?
C13 C14 N4 Mn1 -178.5(2) . . . . ?
N2 Mn1 N4 C10 162.0(2) . . . . ?
N1 Mn1 N4 C10 -17.6(2) . . . . ?
O3 Mn1 N4 C10 69.8(2) . . . . ?
N5 Mn1 N4 C10 -107.5(2) . . . . ?
N2 Mn1 N4 C14 -20.4(2) . . . . ?
N1 Mn1 N4 C14 159.9(2) . . . . ?
O3 Mn1 N4 C14 -112.6(2) . . . . ?
N5 Mn1 N4 C14 70.1(2) . . . . ?
N2 Mn1 N5 C19 -31.6(2) . . . . ?
N1 Mn1 N5 C19 148.3(2) . . . . ?
N3 Mn1 N5 C19 57.3(2) . . . . ?
N4 Mn1 N5 C19 -122.3(2) . . . . ?
N2 Mn1 N5 C15 147.8(2) . . . . ?
N1 Mn1 N5 C15 -32.3(2) . . . . ?
N3 Mn1 N5 C15 -123.3(2) . . . . ?
N4 Mn1 N5 C15 57.1(2) . . . . ?
C19 N5 C15 C16 -0.7(3) . . . . ?
Mn1 N5 C15 C16 179.9(2) . . . . ?
N5 C15 C16 C17 2.2(4) . . . . ?
C15 C16 C17 C18 -2.2(4) . . . . ?
C15 C16 C17 C20 172.4(2) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C20 C17 C18 C19 -173.7(2) . . . . ?
C15 N5 C19 C18 -0.8(4) . . . . ?
Mn1 N5 C19 C18 178.6(2) . . . . ?
C17 C18 C19 N5 0.7(4) . . . . ?
C18 C17 C20 C21 86.7(3) . . . . ?
C16 C17 C20 C21 -87.6(3) . . . . ?
C17 C20 C21 C24 62.5(3) . . . . ?
N6 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C22 C23 C24 C21 176.1(2) . . . . ?
C20 C21 C24 C25 83.8(3) . . . . ?
C20 C21 C24 C23 -93.3(3) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C21 C24 C25 C26 -176.7(3) . . . . ?
C24 C25 C26 N6 1.0(5) . . . . ?
C23 C22 N6 C26 1.1(4) . . . . ?
C25 C26 N6 C22 -1.7(5) . . . . ?
C31 N7 C27 C28 1.6(4) . . . . ?
N7 C27 C28 C29 1.5(5) . . . . ?
C27 C28 C29 C30 -4.4(5) . . . . ?
C27 C28 C29 C32 175.7(3) . . . . ?
C28 C29 C30 C31 4.2(5) . . . . ?
C32 C29 C30 C31 -175.9(3) . . . . ?
C27 N7 C31 C30 -1.8(4) . . . . ?
C29 C30 C31 N7 -1.2(5) . . . . ?
C28 C29 C32 C32 108.5(4) . . . 3_666 ?
C30 C29 C32 C32 -71.4(4) . . . 3_666 ?

_refine_diff_density_max         0.878
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.057