# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
#TrackingRef '- Mn(bpdo)Nb revised.cif'

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2012-04-17
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             ?

#------------------ AUTHOR DETAILS -------------------------------------------#

# Name and address of author for correspondence

_publ_contact_author_name        'Pinkowicz, Dawid'
_publ_contact_author_address     
;
Faculty of Chemistry
Jagiellonian University
Ingardena 3, RM 107
30-060 Krakow
Poland
;
_publ_contact_author_email       pinkowic@chemia.uj.edu.pl
_publ_contact_author_fax         0048126340515
_publ_contact_author_phone       0048126632051

# Insert blank lines between references

_publ_section_references         
;
Blessing, R. H. (1995) Acta Cryst., A51, 33-38.

Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.

Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.

Bruker (2007) APEX2 (Version 2.1-4), SAINT (version 7.34A), SADABS
(version 2007/4), BrukerAXS Inc, Madison, Wisconsin, USA.

Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358.

Flack H. D. & Bernardinelli, G. (71999). Acta Cryst. A55, 908-915.

Flack H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148.

Lehman, M. S. and Larsen, F. K. (1974) Acta. Cryst. A30, 580

LePage, Y. (1987). J. Appl. Cryst. 20, 264-269.

North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968) Acta Cryst,
A24, 351-359

Streltsov, V. A. & Zavodnik, V. E. (1989) Sov. Phys. Crystallogr.
34, 824-828

Streltsov, V. A. & Zavodnik, V. E. (1990) Sov. Phys. Crystallogr.
35, 281.

ABSCOR: Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.

APEX, APEX2, SMART, SAINT, SAINT-Plus: Bruker (2007). Program name(s).
Bruker AXS Inc., Madison, Wisconsin, USA.
[Older versions (pre-1997) should refer to Siemens Analytical X-ray
Instruments Inc. instead of Bruker AXS.]

CAD-4 Software: Enraf-Nonius (1989). CAD-4 Software (or CAD-4 EXPRESS).
Enraf-Nonius, Delft, The Netherlands.

Cambridge Structural Database: Allen, F. R. (2002). Acta Cryst. B58, 380-388.

CAMERON: Watkin, D. J., Prout, C. K. & Pearce, L. J. (1996). CAMERON.
Chemical Crystallography Laboratory, Oxford, England.

CrysAlis CCD, CrysAlis RED and associated programs: Oxford Diffraction (2006).
Program name(s). Oxford Diffraction Ltd, Abingdon, England.

CRYSTALS: Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. &
Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487.

COLLECT: Nonius [or Hooft, R. W. W.] (1998). COLLECT. Nonius BV, Delft,
The Netherlands.

DENZO/SCALEPACK: Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology,
Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr
& R. M. Sweet, pp. 307-326. New York: Academic Press.

DIAMOND: Brandenburg, K. [or Brandenburg, K. & Putz, H., or Brandenburg, K.
& Berndt, M.] (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.

DIF4 and REDU4: Stoe & Cie (1991). Program name(s). Stoe & Cie, Darmstadt,
Germany.

DIFABS: Walker, N. & Stuart, D. (1983). Acta Cryst., A39, 158 - 166.

DIRAX: Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.

DIRDIF99: Beurskens, P.T., Beurskens, G., de Gelder, R., Garci\'ia-Granda,
S., Gould, R.O., Israel, R. & Smits, J.M.M. (1999) The DIRDIF-99 program
system, Technical Report of the Crystallography Laboratory, University of
Nijmegen, The Netherlands.

enCIFer: Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler,
M. (2004). J. Appl. Cryst. 37, 335-338.

EVALCCD: Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs,
A. M. M. (2003). J. Appl. Cryst. 36, 220-229.

JANA2000: Petricek, V. & Dusek, M. (2000). JANA2000. Institute of Physics,
Czech Academy of Sciences, Prague, Czech Republic.

Mercury: Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields,
G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst.
39, 453-457.

Mogul: Bruno, I. J., Cole, J. C., Kessler, M., Luo, J., Motherwell,
W. D. S., Purkis, L. H., Smith, B. R., Taylor, R., Cooper, R. I., Harris,
S. E. & Orpen, A. G. (2004). J. Chem. Inf. Comput. Sci. 44, 2133-2144.

ORTEPII: Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge
National Laboratory, Tennessee, USA.

ORTEPIII: Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII.
Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.

ORTEP-3: Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.

PARST: Nardelli, M. (1995). J. Appl. Cryst. 28, 659.

PLATON: Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.

PROCESS: Rigaku (1996). PROCESS. Rigaku Corporation, Tokyo, Japan.

PROCESS-AUTO: Rigaku (1998). PROCESS-AUTO. Rigaku Corporation, Tokyo, Japan.

publCIF: Westrip, S. P. (2008). publCIF. In preparation.

SADABS, TWINABS: Bruker (2001). Program name. Bruker AXS Inc., Madison,
Wisconsin, USA. or Sheldrick, G. M. (1996). Program name. University of
G ttingen, Germany.

SHELX Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.

SIR92: Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla,
M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

SIR97: Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. &
Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.

SIR2002: Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L.,
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.

SUPERFLIP Palatinus, L. & Chapuis, G. (2007) J. Appl. Cryst. 40, 786-790.

TEXSAN: Molecular Structure Corporation & Rigaku (2000). TEXSAN. MSC,
The Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.

WinGX: Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.

X-AREA, X-RED, X-RED32, X-SHAPE: Stoe & Cie (2002). Program name(s).
Stoe & Cie GmbH, Darmstadt, Germany.

XCAD4: Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.

XSCANS: Siemens (1994). XSCANS. Siemens Analytical X-ray Instruments Inc.,
Madison, Wisconsin, USA.

;
_publ_requested_category         FM
loop_
_publ_author_name
'Dawid Pinkowicz'
'Michal Rams'
'Wojciech Nitek'
'Bernard Czarnecki'
'Barbara Sieklucka'

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_bpdo
_database_code_depnum_ccdc_archive 'CCDC 873708'
#TrackingRef '- Mn(bpdo)Nb revised.cif'

_audit_creation_date             2012-04-17T10:30:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C18 H28 Mn2 N10 Nb1 O12'
_chemical_formula_sum            'C18 H28 Mn2 N10 Nb O12'
_chemical_formula_weight         779.29
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_Int_Tables_number      18
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   10.49250(10)
_cell_length_b                   11.47820(10)
_cell_length_c                   12.3333(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1485.36(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9541
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      34.972
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             786
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.29
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.879

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_number            19735
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_full        34.97
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             6512
_reflns_number_gt                5824
_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^ > 2\s(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.
employed restraints
DFIX 0.900 0.020 O1H H1A
DFIX 0.900 0.020 O1H H1B
DANG 1.470 0.040 H1B H1A
DFIX 0.900 0.020 O2H H2A
DFIX 0.900 0.020 O2H H2B
DANG 1.470 0.040 H2A H2B
DFIX 0.900 0.020 O3H H3A
DFIX 0.900 0.020 O3H H3B
DANG 1.470 0.040 H3A H3B
DFIX 0.900 0.020 O4H H4A
DFIX 0.900 0.020 O4H H4B
DANG 1.470 0.040 H4A H4B
DFIX 0.900 0.020 O5H H5A
DFIX 0.900 0.020 O5H H5B
DANG 1.470 0.040 H5B H5A
;
_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^)+(0.0316P)^2^+0.1160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_coef       0.0079(8)
_refine_ls_number_reflns         6512
_refine_ls_number_parameters     239
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(13)
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.073

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Nb1 Nb 0 -0.5 -0.720170(12) 0.01792(4) Uani 1 2 d S . .
Mn2 Mn -0.33830(2) -0.45260(2) -0.380199(17) 0.02087(5) Uani 1 1 d . . .
O5 O -0.5 -0.5 -0.27311(10) 0.0256(3) Uani 1 2 d S . .
N4 N -0.5 -0.5 -0.16380(12) 0.0214(3) Uani 1 2 d S . .
C1 C -0.5 -0.5 0.06016(15) 0.0225(3) Uani 1 2 d S . .
O10 O -0.5 -0.5 0.51360(11) 0.0275(3) Uani 1 2 d S . .
N9 N -0.5 -0.5 0.40426(13) 0.0237(3) Uani 1 2 d S . .
C11 C -0.12916(16) -0.45883(14) -0.57883(13) 0.0244(3) Uani 1 1 d . . .
C12 C -0.15554(18) -0.38176(14) -0.77831(14) 0.0284(3) Uani 1 1 d . . .
O2H O -0.28865(16) -0.64114(13) -0.39495(14) 0.0416(3) Uani 1 1 d D . .
O1H O -0.20365(15) -0.44721(16) -0.25018(12) 0.0441(4) Uani 1 1 d D . .
N11 N -0.19850(15) -0.43637(14) -0.51027(12) 0.0313(3) Uani 1 1 d . . .
N13 N 0.11120(16) -0.23294(13) -0.64253(14) 0.0323(3) Uani 1 1 d . . .
C3 C -0.53446(19) -0.40365(15) -0.11017(14) 0.0330(4) Uani 1 1 d . . .
H3 H -0.5585 -0.3375 -0.1485 0.04 Uiso 1 1 calc R . .
C7 C -0.57811(18) -0.42486(15) 0.23937(13) 0.0285(3) Uani 1 1 d . . .
H7 H -0.6314 -0.3732 0.203 0.034 Uiso 1 1 calc R . .
C8 C -0.57708(17) -0.42641(15) 0.35150(13) 0.0279(3) Uani 1 1 d . . .
H8 H -0.6299 -0.3764 0.3902 0.034 Uiso 1 1 calc R . .
C2 C -0.5345(2) -0.40192(15) 0.00141(13) 0.0333(4) Uani 1 1 d . . .
H2 H -0.5579 -0.3343 0.0378 0.04 Uiso 1 1 calc R . .
C13 C 0.07508(17) -0.32365(14) -0.66581(13) 0.0254(3) Uani 1 1 d . . .
N12 N -0.23385(19) -0.32056(17) -0.80896(15) 0.0433(4) Uani 1 1 d . . .
C6 C -0.5 -0.5 0.18040(15) 0.0236(3) Uani 1 2 d S . .
C14 C 0.0861(2) -0.41265(17) -0.86451(15) 0.0351(4) Uani 1 1 d . . .
O3H O -0.0341(2) -0.6842(2) -0.38673(17) 0.0662(5) Uani 1 1 d D . .
O5H O -0.2135(3) -0.3361(2) -0.05927(16) 0.0675(6) Uani 1 1 d D . .
O4H O -0.08475(19) -0.64107(17) -0.17040(15) 0.0530(4) Uani 1 1 d D . .
N15 N 0.1295(3) -0.3670(2) -0.93831(18) 0.0610(6) Uani 1 1 d . . .
H1A H -0.167(3) -0.5150(19) -0.232(2) 0.073(10) Uiso 1 1 d D . .
H5A H -0.201(4) -0.389(3) -0.007(3) 0.112(16) Uiso 1 1 d D . .
H1B H -0.223(3) -0.408(2) -0.1913(17) 0.054(8) Uiso 1 1 d D . .
H4B H -0.148(3) -0.691(2) -0.174(3) 0.073(10) Uiso 1 1 d D . .
H3A H -0.014(4) -0.660(3) -0.3166(17) 0.092(12) Uiso 1 1 d D . .
H5B H -0.272(5) -0.281(4) -0.046(4) 0.16(3) Uiso 1 1 d D . .
H2A H -0.2079(18) -0.661(3) -0.395(3) 0.076(11) Uiso 1 1 d D . .
H2B H -0.337(3) -0.695(3) -0.365(3) 0.108(14) Uiso 1 1 d D . .
H4A H -0.052(4) -0.630(5) -0.102(2) 0.15(2) Uiso 1 1 d D . .
H3B H 0.013(6) -0.632(4) -0.429(3) 0.17(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
Nb1 0.02138(8) 0.01803(7) 0.01435(7) 0 0 -0.00017(7)
Mn2 0.02254(11) 0.02330(10) 0.01676(9) -0.00083(8) 0.00199(8) 0.00128(8)
O5 0.0266(7) 0.0400(7) 0.0102(5) 0 0 -0.0040(8)
N4 0.0239(7) 0.0283(7) 0.0118(6) 0 0 -0.0014(10)
C1 0.0269(9) 0.0266(8) 0.0139(7) 0 0 -0.0038(11)
O10 0.0288(7) 0.0428(8) 0.0109(5) 0 0 -0.0041(9)
N9 0.0269(8) 0.0306(8) 0.0135(6) 0 0 -0.0063(10)
C11 0.0266(7) 0.0244(6) 0.0220(6) 0.0014(6) 0.0007(5) -0.0002(6)
C12 0.0318(8) 0.0294(7) 0.0240(7) 0.0003(6) -0.0023(7) 0.0002(6)
O2H 0.0450(9) 0.0288(6) 0.0510(9) 0.0042(6) 0.0033(7) 0.0042(6)
O1H 0.0470(9) 0.0500(8) 0.0352(7) -0.0099(7) -0.0166(6) 0.0110(7)
N11 0.0341(8) 0.0334(7) 0.0263(7) 0.0000(6) 0.0070(6) -0.0003(6)
N13 0.0388(8) 0.0267(6) 0.0315(7) -0.0004(6) -0.0040(6) -0.0042(6)
C3 0.0535(12) 0.0267(7) 0.0189(6) 0.0022(6) 0.0005(7) 0.0063(7)
C7 0.0338(8) 0.0341(8) 0.0177(7) 0.0023(6) -0.0004(6) 0.0049(7)
C8 0.0317(8) 0.0338(8) 0.0183(6) -0.0014(6) 0.0029(6) 0.0025(6)
C2 0.0556(12) 0.0274(7) 0.0170(6) -0.0009(6) 0.0025(6) 0.0080(7)
C13 0.0304(8) 0.0240(7) 0.0217(7) 0.0023(5) -0.0002(6) -0.0020(6)
N12 0.0419(9) 0.0422(9) 0.0457(10) 0.0085(8) -0.0072(8) 0.0084(8)
C6 0.0291(9) 0.0274(8) 0.0141(7) 0 0 -0.0045(11)
C14 0.0458(10) 0.0346(8) 0.0251(8) 0.0039(7) 0.0053(7) 0.0006(8)
O3H 0.0622(13) 0.0866(14) 0.0499(11) 0.0147(11) 0.0086(9) 0.0151(10)
O5H 0.0900(17) 0.0745(14) 0.0382(9) -0.0078(9) -0.0017(10) 0.0010(12)
O4H 0.0595(11) 0.0552(10) 0.0444(9) 0.0075(8) -0.0112(8) -0.0185(8)
N15 0.0807(17) 0.0643(13) 0.0382(10) 0.0171(10) 0.0207(11) 0.0007(12)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
Nb1 C14 2.2338(18) 2_545 ?
Nb1 C14 2.2338(18) . ?
Nb1 C12 2.2405(17) 2_545 ?
Nb1 C12 2.2405(17) . ?
Nb1 C11 2.2580(17) 2_545 ?
Nb1 C11 2.2580(17) . ?
Nb1 C13 2.2732(16) . ?
Nb1 C13 2.2732(17) 2_545 ?
Mn2 O1H 2.1380(14) . ?
Mn2 N11 2.1817(15) . ?
Mn2 O10 2.2114(8) 1_554 ?
Mn2 N13 2.2125(15) 3_444 ?
Mn2 O5 2.2179(8) . ?
Mn2 O2H 2.2333(14) . ?
O5 N4 1.3481(19) . ?
O5 Mn2 2.2179(8) 2_445 ?
N4 C3 1.3384(19) 2_445 ?
N4 C3 1.3384(19) . ?
C1 C2 1.3869(19) 2_445 ?
C1 C2 1.3869(19) . ?
C1 C6 1.483(2) . ?
O10 N9 1.349(2) . ?
O10 Mn2 2.2114(8) 1_556 ?
O10 Mn2 2.2114(8) 2_446 ?
N9 C8 1.3383(19) . ?
N9 C8 1.3383(19) 2_445 ?
C11 N11 1.145(2) . ?
C12 N12 1.145(2) . ?
N13 C13 1.145(2) . ?
N13 Mn2 2.2125(15) 3_544 ?
C3 C2 1.376(2) . ?
C7 C8 1.383(2) . ?
C7 C6 1.394(2) . ?
C6 C7 1.394(2) 2_445 ?
C14 N15 1.145(3) . ?

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
C14 Nb1 C14 74.32(11) 2_545 . ?
C14 Nb1 C12 76.56(7) 2_545 2_545 ?
C14 Nb1 C12 73.88(7) . 2_545 ?
C14 Nb1 C12 73.88(7) 2_545 . ?
C14 Nb1 C12 76.56(7) . . ?
C12 Nb1 C12 142.67(9) 2_545 . ?
C14 Nb1 C11 139.81(6) 2_545 2_545 ?
C14 Nb1 C11 117.81(7) . 2_545 ?
C12 Nb1 C11 71.53(6) 2_545 2_545 ?
C12 Nb1 C11 144.20(6) . 2_545 ?
C14 Nb1 C11 117.81(7) 2_545 . ?
C14 Nb1 C11 139.81(6) . . ?
C12 Nb1 C11 144.20(6) 2_545 . ?
C12 Nb1 C11 71.53(6) . . ?
C11 Nb1 C11 78.93(8) 2_545 . ?
C14 Nb1 C13 140.79(6) 2_545 . ?
C14 Nb1 C13 72.26(7) . . ?
C12 Nb1 C13 112.42(6) 2_545 . ?
C12 Nb1 C13 78.90(6) . . ?
C11 Nb1 C13 75.56(6) 2_545 . ?
C11 Nb1 C13 78.11(6) . . ?
C14 Nb1 C13 72.26(7) 2_545 2_545 ?
C14 Nb1 C13 140.79(6) . 2_545 ?
C12 Nb1 C13 78.90(6) 2_545 2_545 ?
C12 Nb1 C13 112.42(6) . 2_545 ?
C11 Nb1 C13 78.11(6) 2_545 2_545 ?
C11 Nb1 C13 75.56(6) . 2_545 ?
C13 Nb1 C13 145.69(8) . 2_545 ?
O1H Mn2 N11 96.01(6) . . ?
O1H Mn2 O10 163.41(6) . 1_554 ?
N11 Mn2 O10 95.81(5) . 1_554 ?
O1H Mn2 N13 92.03(7) . 3_444 ?
N11 Mn2 N13 99.90(6) . 3_444 ?
O10 Mn2 N13 97.36(5) 1_554 3_444 ?
O1H Mn2 O5 93.78(5) . . ?
N11 Mn2 O5 166.69(5) . . ?
O10 Mn2 O5 72.87(4) 1_554 . ?
N13 Mn2 O5 88.71(4) 3_444 . ?
O1H Mn2 O2H 86.28(7) . . ?
N11 Mn2 O2H 82.30(6) . . ?
O10 Mn2 O2H 83.82(5) 1_554 . ?
N13 Mn2 O2H 177.36(6) 3_444 . ?
O5 Mn2 O2H 89.39(5) . . ?
N4 O5 Mn2 126.55(3) . 2_445 ?
N4 O5 Mn2 126.55(3) . . ?
Mn2 O5 Mn2 106.90(5) 2_445 . ?
C3 N4 C3 120.76(18) 2_445 . ?
C3 N4 O5 119.62(9) 2_445 . ?
C3 N4 O5 119.62(9) . . ?
C2 C1 C2 117.01(18) 2_445 . ?
C2 C1 C6 121.50(9) 2_445 . ?
C2 C1 C6 121.50(9) . . ?
N9 O10 Mn2 126.32(3) . 1_556 ?
N9 O10 Mn2 126.32(3) . 2_446 ?
Mn2 O10 Mn2 107.36(6) 1_556 2_446 ?
C8 N9 C8 121.82(18) . 2_445 ?
C8 N9 O10 119.09(9) . . ?
C8 N9 O10 119.09(9) 2_445 . ?
N11 C11 Nb1 177.06(15) . . ?
N12 C12 Nb1 179.04(18) . . ?
C11 N11 Mn2 162.00(15) . . ?
C13 N13 Mn2 170.65(16) . 3_544 ?
N4 C3 C2 120.41(15) . . ?
C8 C7 C6 120.59(16) . . ?
N9 C8 C7 119.93(16) . . ?
C3 C2 C1 120.70(16) . . ?
N13 C13 Nb1 177.10(16) . . ?
C7 C6 C7 117.13(19) . 2_445 ?
C7 C6 C1 121.44(9) . . ?
C7 C6 C1 121.44(9) 2_445 . ?
N15 C14 Nb1 179.4(2) . . ?

# END of CIF