#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:03:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180024 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/18/7031894.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_7031894
loop_
_publ_author_name
'Son, Jung-Ho'
'Wang, Jiarui'
'Casey, William H.'
_publ_section_title
;
 Structure, stability and photocatalytic H2 production by Cr-, Mn-, Fe-,
 Co-, and Ni-substituted decaniobate clusters.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17928
_journal_page_last               17933
_journal_paper_doi               10.1039/c4dt02020k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'Mn Nb9 O28 8(C4 H12 N) 29(H2 O)'
_chemical_formula_sum            'C33 H60 Mn N8 Nb9 O57'
_chemical_formula_weight         2372.02
_chemical_name_common            'Tetramethylammonium nonaniobomanganate'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 129.353(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.846(6)
_cell_length_b                   13.767(4)
_cell_length_c                   17.970(5)
_cell_measurement_reflns_used    6920
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.79
_cell_volume                     4370(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23936
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         2.795
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.7426
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.423
_exptl_crystal_size_min          0.236
_refine_diff_density_max         0.928
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0359P)²+53.9487P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5048
_reflns_number_total             5199
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02020k2.cif
_cod_data_source_block           TMA-MnNb9
_cod_depositor_comments
'Adding full bibliography for 7031894--7031896.cif.'
_cod_database_code               7031894
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.579
_shelx_estimated_absorpt_t_max   0.738
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.43887(3) 0.26705(3) 0.37775(3) 0.02656(13) Uani 1 1 d . . . . .
Mn2 Mn 0.44092(4) 0.5000 0.38183(5) 0.0203(3) Uani 0.519(10) 2 d S T P A 1
Nb2 Nb 0.44092(4) 0.5000 0.38183(5) 0.0203(3) Uani 0.481(10) 2 d S T P A 2
Nb3 Nb 0.39203(2) 0.38191(3) 0.49998(3) 0.02287(12) Uani 1 1 d . . . . .
O1 O 0.3951(2) 0.1743(3) 0.2901(3) 0.0408(10) Uani 1 1 d . . . . .
O2 O 0.40018(19) 0.3944(2) 0.3004(2) 0.0241(7) Uani 1 1 d . . . . .
O3 O 0.36464(19) 0.2951(3) 0.3982(2) 0.0278(7) Uani 1 1 d . . . . .
O4 O 0.5000 0.1958(3) 0.5000 0.0289(10) Uani 1 2 d S T P A .
O5 O 0.4664(2) 0.2950(3) 0.6017(2) 0.0279(7) Uani 1 1 d . . . . .
O6 O 0.5000 0.4010(3) 0.5000 0.0217(9) Uani 1 2 d S T P A .
O7 O 0.3634(3) 0.5000 0.4098(3) 0.0292(11) Uani 1 2 d S T P A .
O8 O 0.5464(3) 0.5000 0.4098(3) 0.0294(11) Uani 1 2 d S T P . .
O9 O 0.3153(2) 0.3691(3) 0.5001(3) 0.0387(9) Uani 1 1 d . . . . .
O10 O 0.5000 0.2500(10) 0.0000 0.149(6) Uani 1 2 d S T P . .
O11 O 0.4556(8) 0.1582(13) 0.0912(10) 0.226(8) Uani 1 1 d . . . . .
O12 O 0.5434(4) 0.1900(6) 0.2737(5) 0.088(2) Uani 1 1 d . . . . .
O13 O 0.3475(4) 0.0000 0.1951(4) 0.0433(14) Uani 1 2 d S T P . .
O14 O 0.1353(7) 0.1581(14) 0.0911(10) 0.226(8) Uani 1 1 d . . . . .
O15 O 0.2304(3) 0.1902(6) 0.2737(5) 0.087(2) Uani 1 1 d . . . . .
O16 O 0.1903(3) 0.2500(4) 0.3804(4) 0.0634(14) Uani 1 1 d . . . . .
O17 O 0.3128(17) 0.5000 0.126(2) 0.144(19) Uani 0.45(4) 2 d S T . . .
O18 O 0.1904(9) 0.0000 0.0590(13) 0.114(10) Uani 0.66(3) 2 d S T . . .
O19 O 0.200(2) 0.0000 0.156(4) 0.17(3) Uani 0.34(4) 2 d S T . . .
O20 O 0.3685(14) 0.0000 0.0591(13) 0.115(10) Uani 0.67(3) 2 d S T . . .
O21 O 0.455(3) 0.0000 0.156(4) 0.17(3) Uani 0.33(4) 2 d S T . . .
N1 N 0.3773(4) 0.0000 0.5001(5) 0.0326(14) Uani 1 2 d S T P . .
N2 N 0.1630(5) 0.5000 0.1911(6) 0.053(2) Uani 1 2 d S T P . .
N3 N 0.5281(6) 0.5000 0.1910(6) 0.053(2) Uani 1 2 d S T P . .
N4 N 0.2500 0.2500 0.0000 0.198(14) Uani 1 2 d S . P . .
C1 C 0.3729(8) 0.0000 0.4138(9) 0.065(3) Uani 1 2 d S T P . .
H1A H 0.4104 0.0454 0.4238 0.098 Uiso 0.5 1 calc R U P . .
H1B H 0.3221 0.0200 0.3572 0.098 Uiso 0.5 1 calc R U P . .
H1C H 0.3834 -0.0655 0.4034 0.098 Uiso 0.5 1 calc R U P . .
C2 C 0.3400(4) 0.0885(5) 0.4999(5) 0.0464(15) Uani 1 1 d . . . . .
H2A H 0.3435 0.0885 0.5571 0.070 Uiso 1 1 calc R U . . .
H2B H 0.2866 0.0890 0.4419 0.070 Uiso 1 1 calc R U . . .
H2C H 0.3653 0.1464 0.5005 0.070 Uiso 1 1 calc R U . . .
C3 C 0.4591(6) 0.0000 0.5861(9) 0.066(3) Uani 1 2 d S T P . .
H3A H 0.4800 -0.0653 0.5956 0.099 Uiso 0.5 1 calc R U P . .
H3C H 0.4649 0.0190 0.6430 0.099 Uiso 0.5 1 calc R U P . .
H3B H 0.4862 0.0462 0.5762 0.099 Uiso 0.5 1 calc R U P . .
C4 C 0.1706(8) 0.5000 0.2801(10) 0.088(4) Uani 1 2 d S T P . .
H4A H 0.1322 0.5429 0.2708 0.132 Uiso 0.5 1 calc R U P . .
H4B H 0.2211 0.5233 0.3346 0.132 Uiso 0.5 1 calc R U P . .
H4C H 0.1635 0.4338 0.2932 0.132 Uiso 0.5 1 calc R U P . .
C5 C 0.2058(7) 0.4167(10) 0.1956(8) 0.135(6) Uani 1 1 d . . . . .
H5A H 0.1766 0.3569 0.1794 0.202 Uiso 1 1 calc R U . . .
H5B H 0.2544 0.4113 0.2607 0.202 Uiso 1 1 calc R U . . .
H5C H 0.2148 0.4265 0.1496 0.202 Uiso 1 1 calc R U . . .
C6 C 0.0865(8) 0.5000 0.1026(14) 0.151(9) Uani 1 2 d S T P . .
C7 C 0.4899(9) 0.4169(10) 0.1957(8) 0.133(6) Uani 1 1 d . . . . .
H7A H 0.4350 0.4274 0.1508 0.199 Uiso 1 1 calc R U . . .
H7B H 0.5072 0.4107 0.2612 0.199 Uiso 1 1 calc R U . . .
H7C H 0.5019 0.3573 0.1781 0.199 Uiso 1 1 calc R U . . .
C8 C 0.6092(8) 0.5000 0.2800(10) 0.088(4) Uani 1 2 d S T P . .
H8A H 0.6290 0.4335 0.2942 0.132 Uiso 0.5 1 calc R U P . .
H8B H 0.6131 0.5251 0.3341 0.132 Uiso 0.5 1 calc R U P . .
H8C H 0.6386 0.5414 0.2701 0.132 Uiso 0.5 1 calc R U P . .
C9 C 0.5155(15) 0.5000 0.1021(14) 0.151(9) Uani 1 2 d S T P . .
C10 C 0.2271(15) 0.203(2) 0.0609(18) 0.111(12) Uiso 0.54(4) 1 d . . . . .
C11 C 0.2891(14) 0.3541(19) 0.079(2) 0.217(17) Uani 0.96(5) 1 d . . . . .
C12 C 0.292(2) 0.234(3) 0.0874(14) 0.085(17) Uani 0.33(4) 1 d . . . . .
C13 C 0.3352(11) 0.203(2) 0.0623(19) 0.143(16) Uani 0.57(4) 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'
Mn Mn 0.3368 0.7283 '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'
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
O1 Nb1 O4 103.62(18) . .
O1 Nb1 O3 103.79(18) . .
O4 Nb1 O3 88.56(10) . .
O1 Nb1 O5 103.87(18) . 2_656
O4 Nb1 O5 88.32(10) . 2_656
O3 Nb1 O5 152.11(14) . 2_656
O1 Nb1 O2 104.84(16) . .
O4 Nb1 O2 151.54(15) . .
O3 Nb1 O2 84.73(14) . .
O5 Nb1 O2 84.92(14) 2_656 .
O1 Nb1 O6 179.02(15) . .
O4 Nb1 O6 77.36(14) . .
O3 Nb1 O6 76.20(10) . .
O5 Nb1 O6 76.08(10) 2_656 .
O2 Nb1 O6 74.18(12) . .
O1 Nb1 Mn2 137.38(13) . .
O4 Nb1 Mn2 119.00(12) . .
O3 Nb1 Mn2 78.66(10) . .
O5 Nb1 Mn2 78.71(10) 2_656 .
O2 Nb1 Mn2 32.54(9) . .
O6 Nb1 Mn2 41.64(7) . .
O2 Mn2 O2 104.2(2) 6_565 .
O2 Mn2 O7 96.36(13) 6_565 .
O2 Mn2 O7 96.36(13) . .
O2 Mn2 O8 96.53(13) 6_565 .
O2 Mn2 O8 96.53(13) . .
O7 Mn2 O8 158.94(18) . .
O2 Mn2 O6 167.59(14) 6_565 .
O2 Mn2 O6 88.22(14) . .
O7 Mn2 O6 82.01(10) . .
O8 Mn2 O6 81.83(10) . .
O2 Mn2 O6 88.22(14) 6_565 5_666
O2 Mn2 O6 167.59(14) . 5_666
O7 Mn2 O6 82.01(10) . 5_666
O8 Mn2 O6 81.83(10) . 5_666
O6 Mn2 O6 79.4(2) . 5_666
O2 Mn2 Nb1 141.08(10) 6_565 .
O2 Mn2 Nb1 36.89(10) . .
O7 Mn2 Nb1 90.180(16) . .
O8 Mn2 Nb1 90.191(16) . .
O6 Mn2 Nb1 51.33(10) . .
O6 Mn2 Nb1 130.70(10) 5_666 .
O2 Mn2 Nb1 36.89(10) 6_565 6_565
O2 Mn2 Nb1 141.08(10) . 6_565
O7 Mn2 Nb1 90.179(16) . 6_565
O8 Mn2 Nb1 90.191(16) . 6_565
O6 Mn2 Nb1 130.70(10) . 6_565
O6 Mn2 Nb1 51.33(10) 5_666 6_565
Nb1 Mn2 Nb1 177.97(3) . 6_565
O9 Nb3 O3 102.37(17) . .
O9 Nb3 O5 102.45(18) . .
O3 Nb3 O5 94.33(15) . .
O9 Nb3 O7 104.9(2) . .
O3 Nb3 O7 89.57(15) . .
O5 Nb3 O7 150.88(18) . .
O9 Nb3 O8 104.9(2) . 5_666
O3 Nb3 O8 150.86(17) . 5_666
O5 Nb3 O8 89.57(15) . 5_666
O7 Nb3 O8 73.83(15) . 5_666
O9 Nb3 O6 179.64(18) . .
O3 Nb3 O6 77.90(13) . .
O5 Nb3 O6 77.76(13) . .
O7 Nb3 O6 74.89(17) . .
O8 Nb3 O6 74.75(17) 5_666 .
O9 Nb3 Nb3 95.73(14) . 6_565
O3 Nb3 Nb3 128.33(10) . 6_565
O5 Nb3 Nb3 128.35(11) . 6_565
O7 Nb3 Nb3 38.83(11) . 6_565
O8 Nb3 Nb3 38.85(11) 5_666 6_565
O6 Nb3 Nb3 83.91(11) . 6_565
Mn2 O2 Nb1 110.57(15) . .
Nb3 O3 Nb1 119.63(17) . .
Nb1 O4 Nb1 120.0(2) 2_656 .
Nb3 O5 Nb1 119.75(17) . 2_656
Mn2 O6 Mn2 100.6(2) . 5_666
Mn2 O6 Nb3 93.80(7) . .
Nb2 O6 Nb3 93.97(7) 5_666 .
Mn2 O6 Nb3 93.97(7) 5_666 .
Mn2 O6 Nb3 93.97(7) . 2_656
Nb2 O6 Nb3 93.80(7) 5_666 2_656
Mn2 O6 Nb3 93.80(7) 5_666 2_656
Nb3 O6 Nb3 167.8(2) . 2_656
Mn2 O6 Nb1 87.04(4) . .
Nb2 O6 Nb1 172.33(17) 5_666 .
Mn2 O6 Nb1 172.33(17) 5_666 .
Nb3 O6 Nb1 85.45(9) . .
Nb3 O6 Nb1 85.61(9) 2_656 .
Mn2 O6 Nb1 172.33(17) . 2_656
Nb2 O6 Nb1 87.04(4) 5_666 2_656
Mn2 O6 Nb1 87.04(4) 5_666 2_656
Nb3 O6 Nb1 85.61(9) . 2_656
Nb3 O6 Nb1 85.45(9) 2_656 2_656
Nb1 O6 Nb1 85.30(15) . 2_656
Nb3 O7 Nb3 102.3(2) . 6_565
Nb3 O7 Mn2 106.61(17) . .
Nb3 O7 Mn2 106.61(17) 6_565 .
Nb3 O8 Nb3 102.3(2) 5_666 2_656
Nb3 O8 Mn2 106.75(17) 5_666 .
Nb3 O8 Mn2 106.75(17) 2_656 .
C2 N1 C2 110.1(7) 6 .
C2 N1 C3 110.1(5) 6 .
C2 N1 C3 110.1(5) . .
C2 N1 C1 109.8(5) 6 .
C2 N1 C1 109.8(5) . .
C3 N1 C1 107.0(9) . .
C6 N2 C4 114.8(13) . .
C6 N2 C5 111.1(8) . 6_565
C4 N2 C5 108.6(8) . 6_565
C6 N2 C5 111.1(8) . .
C4 N2 C5 108.6(8) . .
C5 N2 C5 102.0(15) 6_565 .
C9 N3 C7 110.9(8) . 6_565
C9 N3 C7 110.9(8) . .
C7 N3 C7 101.8(15) 6_565 .
C9 N3 C8 115.5(13) . .
C7 N3 C8 108.4(8) 6_565 .
C7 N3 C8 108.4(8) . .
C12 N4 C12 180.0 . 7
C12 N4 C10 127(2) . 7
C12 N4 C10 53(2) 7 7
C12 N4 C10 53(2) . .
C12 N4 C10 127(2) 7 .
C10 N4 C10 180.0 7 .
C12 N4 C13 55(2) . .
C12 N4 C13 125(2) 7 .
C10 N4 C13 82.4(13) 7 .
C10 N4 C13 97.6(13) . .
C12 N4 C13 125(2) . 7
C12 N4 C13 55(2) 7 7
C10 N4 C13 97.6(13) 7 7
C10 N4 C13 82.4(13) . 7
C13 N4 C13 180.0 . 7
C12 N4 C11 62.8(19) . .
C12 N4 C11 117.2(19) 7 .
C10 N4 C11 90.4(13) 7 .
C10 N4 C11 89.6(13) . .
C13 N4 C11 89.7(15) . .
C13 N4 C11 90.3(15) 7 .
C12 N4 C11 117.2(19) . 7
C12 N4 C11 62.8(19) 7 7
C10 N4 C11 89.6(13) 7 7
C10 N4 C11 90.4(13) . 7
C13 N4 C11 90.3(15) . 7
C13 N4 C11 89.7(15) 7 7
C11 N4 C11 180.0 . 7
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N1 C3 H3A 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
H3C C3 H3B 109.5 . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 H5A 109.5 . .
N2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N3 C7 H7A 109.5 . .
N3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N3 C8 H8A 109.5 . .
N3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C12 C10 N4 48.4(13) . .
C12 C11 N4 41.5(9) . .
N4 C12 C10 79(2) . .
N4 C12 C13 78(2) . .
C10 C12 C13 131(3) . .
N4 C12 C11 75.7(19) . .
C10 C12 C11 108(3) . .
C13 C12 C11 106(3) . .
C12 C13 N4 47.3(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 O1 1.764(4) .
Nb1 O4 1.962(2) .
Nb1 O3 1.988(4) .
Nb1 O5 1.989(4) 2_656
Nb1 O2 2.056(3) .
Nb1 O6 2.507(4) .
Nb1 Mn2 3.2074(10) .
Mn2 O2 1.843(3) 6_565
Mn2 O2 1.843(3) .
Mn2 O7 2.125(6) .
Mn2 O8 2.127(6) .
Mn2 O6 2.134(3) .
Mn2 O6 2.134(3) 5_666
Mn2 Nb1 3.2074(10) 6_565
Nb3 O9 1.762(4) .
Nb3 O3 1.927(3) .
Nb3 O5 1.929(3) .
Nb3 O7 2.087(3) .
Nb3 O8 2.087(3) 5_666
Nb3 O6 2.4805(9) .
Nb3 Nb3 3.2513(12) 6_565
O4 Nb1 1.962(2) 2_656
O5 Nb1 1.989(4) 2_656
O6 Nb2 2.134(3) 5_666
O6 Mn2 2.134(3) 5_666
O6 Nb3 2.4805(9) 2_656
O6 Nb1 2.507(4) 2_656
O7 Nb3 2.087(3) 6_565
O8 Nb3 2.087(3) 5_666
O8 Nb3 2.087(3) 2_656
O18 O19 1.62(5) .
O20 O21 1.60(6) .
N1 C2 1.486(7) 6
N1 C2 1.486(7) .
N1 C3 1.489(12) .
N1 C1 1.489(12) .
N2 C6 1.435(16) .
N2 C4 1.494(16) .
N2 C5 1.476(12) 6_565
N2 C5 1.476(12) .
N3 C9 1.432(16) .
N3 C7 1.474(12) 6_565
N3 C7 1.474(12) .
N3 C8 1.494(16) .
N4 C12 1.23(2) .
N4 C12 1.23(2) 7
N4 C10 1.62(3) 7
N4 C10 1.62(3) .
N4 C13 1.641(19) .
N4 C13 1.641(19) 7
N4 C11 1.81(2) .
N4 C11 1.81(2) 7
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3C 0.9800 .
C3 H3B 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C10 C12 1.32(5) .
C11 C12 1.66(4) .
C12 C13 1.38(5) .
