#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:52:40 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180199 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/95/7109531.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_7109531
loop_
_publ_author_name
'Szymon Chorazy'
'Robert Podgajny'
'Wojciech Nitek'
'Tomasz Fic'
'Edward Gorlich'
'Michal Rams'
'Barbara Sieklucka'
_publ_section_title
;
 Natural and magnetic optical activity of 2-D chiral cyanido-bridged
 MnII-NbIV molecular ferrimagnets
;
_journal_name_full               Chem.Commun.
_journal_page_first              6731
_journal_paper_doi               10.1039/c3cc43195a
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C36 H44 Mn2 N12 Nb O8'
_chemical_formula_weight         975.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.237(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.946(2)
_cell_length_b                   13.280(2)
_cell_length_c                   13.803(2)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2196.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18511
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.237
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(15)
_refine_ls_extinction_coef       0.0268(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         10029
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0591P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                9096
_reflns_number_total             10029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43195a.txt
_cod_data_source_block           1R
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7109531
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nb1 Nb 0.988162(17) 0.860084(19) 0.739651(17) 0.02269(8) Uani 1 1 d .
Mn2 Mn 1.18340(4) 0.67181(3) 1.11725(4) 0.02920(12) Uani 1 1 d .
Mn1 Mn 1.19438(4) 1.16624(3) 0.63272(4) 0.03071(13) Uani 1 1 d .
C16 C 1.0522(3) 0.7536(2) 0.8773(3) 0.0318(7) Uani 1 1 d .
N16 N 1.0891(2) 0.7079(2) 0.9532(2) 0.0401(7) Uani 1 1 d .
C12 C 1.1276(3) 0.7814(3) 0.7081(3) 0.0345(7) Uani 1 1 d .
N12 N 1.1950(3) 0.7387(3) 0.6893(3) 0.0526(8) Uani 1 1 d .
C13 C 0.9152(3) 0.7534(2) 0.6045(3) 0.0326(7) Uani 1 1 d .
N13 N 0.8773(3) 0.7044(2) 0.5312(2) 0.0429(7) Uani 1 1 d .
C17 C 0.8386(3) 0.7928(2) 0.7621(3) 0.0337(7) Uani 1 1 d .
N17 N 0.7618(3) 0.7558(3) 0.7710(3) 0.0525(8) Uani 1 1 d .
C18 C 0.9498(2) 0.9818(2) 0.8343(2) 0.0287(6) Uani 1 1 d .
N18 N 0.9236(2) 1.0488(2) 0.8734(2) 0.0378(6) Uani 1 1 d .
C15 C 1.1512(3) 0.9271(2) 0.8483(2) 0.0310(6) Uani 1 1 d .
N15 N 1.2318(2) 0.9675(2) 0.9001(2) 0.0435(7) Uani 1 1 d .
C11 C 1.0397(2) 0.9804(2) 0.6523(2) 0.0291(6) Uani 1 1 d .
N11 N 1.0747(2) 1.0470(2) 0.6215(2) 0.0372(6) Uani 1 1 d .
C14 C 0.8332(3) 0.9400(2) 0.6295(3) 0.0322(7) Uani 1 1 d .
N14 N 0.7570(2) 0.9869(2) 0.5774(3) 0.0460(7) Uani 1 1 d .
N4 N 1.3137(2) 0.5589(2) 1.1113(2) 0.0352(6) Uani 1 1 d .
C36 C 1.3070(3) 0.4595(3) 1.1221(3) 0.0426(8) Uani 1 1 d .
H36 H 1.2426 0.4339 1.1278 0.051 Uiso 1 1 calc R
C35 C 1.3892(4) 0.3927(3) 1.1253(4) 0.0588(11) Uani 1 1 d .
H35 H 1.3807 0.3239 1.1320 0.071 Uiso 1 1 calc R
C34 C 1.4860(4) 0.4319(4) 1.1181(5) 0.0676(13) Uani 1 1 d .
H34 H 1.5444 0.3896 1.1214 0.081 Uiso 1 1 calc R
C33 C 1.4938(4) 0.5343(4) 1.1060(4) 0.0571(11) Uani 1 1 d .
H33 H 1.5576 0.5619 1.1008 0.069 Uiso 1 1 calc R
C32 C 1.4057(3) 0.5957(3) 1.1017(3) 0.0383(7) Uani 1 1 d .
C4 C 1.4096(3) 0.7062(3) 1.0831(4) 0.0494(9) Uani 1 1 d .
H4 H 1.4856 0.7315 1.1202 0.059 Uiso 1 1 calc R
O4 O 1.3343(2) 0.7552(2) 1.1216(3) 0.0472(7) Uani 1 1 d .
C8 C 1.3735(5) 0.7248(4) 0.9635(5) 0.0835(18) Uani 1 1 d .
H8A H 1.2999 0.6983 0.9274 0.125 Uiso 1 1 calc R
H8B H 1.4249 0.6917 0.9388 0.125 Uiso 1 1 calc R
H8C H 1.3736 0.7958 0.9505 0.125 Uiso 1 1 calc R
N3 N 1.1476(3) 0.8232(2) 1.1752(2) 0.0379(6) Uani 1 1 d .
C31 C 1.1091(4) 0.9019(3) 1.1104(3) 0.0494(9) Uani 1 1 d .
H31 H 1.0803 0.8903 1.0386 0.059 Uiso 1 1 calc R
C30 C 1.1105(5) 0.9987(3) 1.1455(4) 0.0626(12) Uani 1 1 d .
H30 H 1.0815 1.0512 1.0984 0.075 Uiso 1 1 calc R
C29 C 1.1555(5) 1.0172(3) 1.2518(4) 0.0698(14) Uani 1 1 d .
H29 H 1.1586 1.0823 1.2775 0.084 Uiso 1 1 calc R
C28 C 1.1955(5) 0.9372(3) 1.3185(4) 0.0625(13) Uani 1 1 d .
H28 H 1.2266 0.9475 1.3905 0.075 Uiso 1 1 calc R
C27 C 1.1892(3) 0.8408(3) 1.2779(3) 0.0405(8) Uani 1 1 d .
C3 C 1.2247(3) 0.7519(3) 1.3517(3) 0.0394(8) Uani 1 1 d .
H3 H 1.2942 0.7690 1.4100 0.047 Uiso 1 1 calc R
O3 O 1.2447(2) 0.66757(19) 1.29619(19) 0.0403(5) Uani 1 1 d .
C7 C 1.1359(4) 0.7279(4) 1.3949(4) 0.0607(12) Uani 1 1 d .
H7A H 1.0669 0.7129 1.3382 0.091 Uiso 1 1 calc R
H7B H 1.1257 0.7848 1.4332 0.091 Uiso 1 1 calc R
H7C H 1.1588 0.6707 1.4407 0.091 Uiso 1 1 calc R
N2 N 1.3223(2) 1.0519(2) 0.6276(2) 0.0368(6) Uani 1 1 d .
C26 C 1.3080(3) 0.9516(3) 0.6242(3) 0.0472(9) Uani 1 1 d .
H26 H 1.2406 0.9267 0.6234 0.057 Uiso 1 1 calc R
C25 C 1.3867(4) 0.8836(3) 0.6218(4) 0.0617(12) Uani 1 1 d .
H25 H 1.3743 0.8146 0.6218 0.074 Uiso 1 1 calc R
C24 C 1.4863(4) 0.9222(4) 0.6192(4) 0.0674(13) Uani 1 1 d .
H24 H 1.5418 0.8789 0.6169 0.081 Uiso 1 1 calc R
C23 C 1.5010(3) 1.0235(4) 0.6200(4) 0.0584(12) Uani 1 1 d .
H23 H 1.5663 1.0498 0.6170 0.070 Uiso 1 1 calc R
C22 C 1.4191(3) 1.0875(3) 0.6254(3) 0.0416(8) Uani 1 1 d .
C2 C 1.4343(3) 1.2004(3) 0.6277(3) 0.0532(10) Uani 1 1 d .
H2 H 1.5086 1.2165 0.6794 0.064 Uiso 1 1 calc R
O2 O 1.3533(2) 1.2444(2) 0.6611(3) 0.0556(8) Uani 1 1 d .
C6 C 1.4253(6) 1.2424(6) 0.5237(5) 0.107(3) Uani 1 1 d .
H6A H 1.3514 1.2312 0.4730 0.160 Uiso 1 1 calc R
H6B H 1.4785 1.2095 0.5013 0.160 Uiso 1 1 calc R
H6C H 1.4404 1.3134 0.5304 0.160 Uiso 1 1 calc R
N1 N 1.1469(3) 1.3147(2) 0.6862(2) 0.0385(6) Uani 1 1 d .
C21 C 1.1037(4) 1.3926(3) 0.6198(3) 0.0488(9) Uani 1 1 d .
H21 H 1.0824 1.3811 0.5485 0.059 Uiso 1 1 calc R
C20 C 1.0895(4) 1.4871(3) 0.6517(4) 0.0604(11) Uani 1 1 d .
H20 H 1.0598 1.5385 0.6034 0.072 Uiso 1 1 calc R
C19 C 1.1203(5) 1.5042(3) 0.7578(4) 0.0691(14) Uani 1 1 d .
H19 H 1.1114 1.5674 0.7827 0.083 Uiso 1 1 calc R
C10 C 1.1645(5) 1.4252(3) 0.8257(4) 0.0637(13) Uani 1 1 d .
H10 H 1.1862 1.4351 0.8974 0.076 Uiso 1 1 calc R
C9 C 1.1768(3) 1.3319(3) 0.7882(3) 0.0424(8) Uani 1 1 d .
C1 C 1.2264(3) 1.2459(3) 0.8637(3) 0.0430(8) Uani 1 1 d .
H1 H 1.3002 1.2667 0.9129 0.052 Uiso 1 1 calc R
O1 O 1.2403(2) 1.1605(2) 0.8068(2) 0.0470(6) Uani 1 1 d .
C5 C 1.1553(5) 1.2196(4) 0.9265(4) 0.0651(13) Uani 1 1 d .
H5A H 1.0849 1.1929 0.8805 0.098 Uiso 1 1 calc R
H5B H 1.1428 1.2792 0.9601 0.098 Uiso 1 1 calc R
H5C H 1.1933 1.1703 0.9786 0.098 Uiso 1 1 calc R
O5 O 1.3757(2) 0.9529(2) 1.1129(2) 0.0616(8) Uani 1 1 d .
O7 O 1.3461(3) 0.6033(3) 0.6344(3) 0.0807(11) Uani 1 1 d .
O6 O 1.4143(3) 1.1227(3) 1.2297(4) 0.1191(19) Uani 1 1 d .
O8 O 1.3999(3) 0.4210(3) 0.7515(4) 0.1116(16) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C13 Nb1 C18 145.10(11) . .
C13 Nb1 C11 96.89(12) . .
C18 Nb1 C11 88.62(13) . .
C13 Nb1 C17 75.63(12) . .
C18 Nb1 C17 79.36(11) . .
C11 Nb1 C17 142.97(11) . .
C13 Nb1 C15 142.53(12) . .
C18 Nb1 C15 71.76(11) . .
C11 Nb1 C15 71.57(11) . .
C17 Nb1 C15 134.34(12) . .
C13 Nb1 C16 102.04(13) . .
C18 Nb1 C16 93.03(12) . .
C11 Nb1 C16 143.76(11) . .
C17 Nb1 C16 72.38(12) . .
C15 Nb1 C16 74.63(11) . .
C13 Nb1 C12 70.42(12) . .
C18 Nb1 C12 144.09(12) . .
C11 Nb1 C12 78.77(12) . .
C17 Nb1 C12 129.13(13) . .
C15 Nb1 C12 72.36(12) . .
C16 Nb1 C12 78.91(12) . .
C13 Nb1 C14 75.63(12) . .
C18 Nb1 C14 73.71(11) . .
C11 Nb1 C14 71.05(11) . .
C17 Nb1 C14 71.97(12) . .
C15 Nb1 C14 128.87(13) . .
C16 Nb1 C14 143.67(11) . .
C12 Nb1 C14 130.80(12) . .
N18 Mn2 N16 96.21(11) 2_747 .
N18 Mn2 O4 160.55(11) 2_747 .
N16 Mn2 O4 93.42(12) . .
N18 Mn2 N3 115.05(11) 2_747 .
N16 Mn2 N3 93.57(12) . .
O4 Mn2 N3 81.05(11) . .
N18 Mn2 N4 90.26(11) 2_747 .
N16 Mn2 N4 103.80(11) . .
O4 Mn2 N4 71.00(10) . .
N3 Mn2 N4 147.67(11) . .
N18 Mn2 O3 83.46(10) 2_747 .
N16 Mn2 O3 162.58(11) . .
O4 Mn2 O3 92.32(11) . .
N3 Mn2 O3 71.11(10) . .
N4 Mn2 O3 93.62(10) . .
N13 Mn1 N11 94.85(11) 2_756 .
N13 Mn1 O2 94.45(12) 2_756 .
N11 Mn1 O2 161.07(11) . .
N13 Mn1 O1 164.71(12) 2_756 .
N11 Mn1 O1 86.79(11) . .
O2 Mn1 O1 88.56(12) . .
N13 Mn1 N2 98.84(12) 2_756 .
N11 Mn1 N2 91.14(11) . .
O2 Mn1 N2 71.15(11) . .
O1 Mn1 N2 96.32(10) . .
N13 Mn1 N1 94.30(12) 2_756 .
N11 Mn1 N1 112.40(11) . .
O2 Mn1 N1 83.25(11) . .
O1 Mn1 N1 71.14(10) . .
N2 Mn1 N1 151.95(11) . .
N16 C16 Nb1 173.1(3) . .
C16 N16 Mn2 160.2(3) . .
N12 C12 Nb1 177.1(3) . .
N13 C13 Nb1 175.4(3) . .
C13 N13 Mn1 158.6(3) . 2_746
N17 C17 Nb1 177.6(3) . .
N18 C18 Nb1 173.1(3) . .
C18 N18 Mn2 155.7(3) . 2_757
N15 C15 Nb1 175.2(3) . .
N11 C11 Nb1 170.3(3) . .
C11 N11 Mn1 154.7(3) . .
N14 C14 Nb1 175.1(3) . .
C36 N4 C32 118.0(3) . .
C36 N4 Mn2 124.4(2) . .
C32 N4 Mn2 117.5(2) . .
N4 C36 C35 124.0(4) . .
N4 C36 H36 118.0 . .
C35 C36 H36 118.0 . .
C36 C35 C34 117.6(4) . .
C36 C35 H35 121.2 . .
C34 C35 H35 121.2 . .
C33 C34 C35 119.1(4) . .
C33 C34 H34 120.4 . .
C35 C34 H34 120.4 . .
C34 C33 C32 119.2(4) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
N4 C32 C33 122.0(4) . .
N4 C32 C4 117.7(3) . .
C33 C32 C4 120.3(4) . .
O4 C4 C32 108.0(3) . .
O4 C4 C8 110.4(4) . .
C32 C4 C8 108.8(4) . .
O4 C4 H4 109.9 . .
C32 C4 H4 109.9 . .
C8 C4 H4 109.9 . .
C4 O4 Mn2 118.6(2) . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C27 N3 C31 118.1(3) . .
C27 N3 Mn2 118.3(2) . .
C31 N3 Mn2 121.8(3) . .
N3 C31 C30 122.8(4) . .
N3 C31 H31 118.6 . .
C30 C31 H31 118.6 . .
C31 C30 C29 119.1(4) . .
C31 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
C28 C29 C30 118.4(4) . .
C28 C29 H29 120.8 . .
C30 C29 H29 120.8 . .
C29 C28 C27 119.6(4) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
N3 C27 C28 122.0(4) . .
N3 C27 C3 118.5(3) . .
C28 C27 C3 119.4(3) . .
O3 C3 C27 108.6(3) . .
O3 C3 C7 111.3(3) . .
C27 C3 C7 110.3(3) . .
O3 C3 H3 108.9 . .
C27 C3 H3 108.9 . .
C7 C3 H3 108.9 . .
C3 O3 Mn2 119.8(2) . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C26 N2 C22 117.6(3) . .
C26 N2 Mn1 124.9(2) . .
C22 N2 Mn1 117.5(3) . .
N2 C26 C25 124.1(4) . .
N2 C26 H26 118.0 . .
C25 C26 H26 118.0 . .
C26 C25 C24 117.3(4) . .
C26 C25 H25 121.3 . .
C24 C25 H25 121.3 . .
C23 C24 C25 119.3(4) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C24 C23 C22 120.1(4) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
N2 C22 C23 121.5(4) . .
N2 C22 C2 117.5(3) . .
C23 C22 C2 121.0(4) . .
O2 C2 C6 110.9(4) . .
O2 C2 C22 108.0(3) . .
C6 C2 C22 112.7(5) . .
O2 C2 H2 108.4 . .
C6 C2 H2 108.4 . .
C22 C2 H2 108.4 . .
C2 O2 Mn1 120.2(2) . .
C2 C6 H6A 109.5 . .
C2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C9 N1 C21 117.7(3) . .
C9 N1 Mn1 119.1(2) . .
C21 N1 Mn1 122.5(2) . .
N1 C21 C20 123.8(4) . .
N1 C21 H21 118.1 . .
C20 C21 H21 118.1 . .
C21 C20 C19 118.2(4) . .
C21 C20 H20 120.9 . .
C19 C20 H20 120.9 . .
C10 C19 C20 118.3(4) . .
C10 C19 H19 120.9 . .
C20 C19 H19 120.9 . .
C9 C10 C19 120.5(4) . .
C9 C10 H10 119.8 . .
C19 C10 H10 119.8 . .
N1 C9 C10 121.6(4) . .
N1 C9 C1 118.5(3) . .
C10 C9 C1 120.0(4) . .
O1 C1 C9 109.2(3) . .
O1 C1 C5 111.1(3) . .
C9 C1 C5 111.9(4) . .
O1 C1 H1 108.2 . .
C9 C1 H1 108.2 . .
C5 C1 H1 108.2 . .
C1 O1 Mn1 121.6(2) . .
C1 C5 H5A 109.5 . .
C1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 C13 2.246(3) .
Nb1 C18 2.249(3) .
Nb1 C11 2.250(3) .
Nb1 C17 2.257(3) .
Nb1 C15 2.259(3) .
Nb1 C16 2.260(3) .
Nb1 C12 2.266(3) .
Nb1 C14 2.270(3) .
Mn2 N18 2.177(3) 2_747
Mn2 N16 2.180(3) .
Mn2 O4 2.226(3) .
Mn2 N3 2.276(3) .
Mn2 N4 2.282(3) .
Mn2 O3 2.291(3) .
Mn1 N13 2.156(3) 2_756
Mn1 N11 2.179(3) .
Mn1 O2 2.204(3) .
Mn1 O1 2.247(3) .
Mn1 N2 2.268(3) .
Mn1 N1 2.270(3) .
C16 N16 1.146(4) .
C12 N12 1.150(5) .
C13 N13 1.145(4) .
N13 Mn1 2.156(3) 2_746
C17 N17 1.157(5) .
C18 N18 1.156(4) .
N18 Mn2 2.177(3) 2_757
C15 N15 1.151(4) .
C11 N11 1.146(4) .
C14 N14 1.158(4) .
N4 C36 1.335(5) .
N4 C32 1.339(4) .
C36 C35 1.374(6) .
C36 H36 0.9300 .
C35 C34 1.394(7) .
C35 H35 0.9300 .
C34 C33 1.379(7) .
C34 H34 0.9300 .
C33 C32 1.385(5) .
C33 H33 0.9300 .
C32 C4 1.495(5) .
C4 O4 1.432(5) .
C4 C8 1.556(7) .
C4 H4 0.9800 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
N3 C27 1.333(5) .
N3 C31 1.343(5) .
C31 C30 1.371(6) .
C31 H31 0.9300 .
C30 C29 1.379(7) .
C30 H30 0.9300 .
C29 C28 1.373(7) .
C29 H29 0.9300 .
C28 C27 1.387(6) .
C28 H28 0.9300 .
C27 C3 1.513(5) .
C3 O3 1.435(4) .
C3 C7 1.516(6) .
C3 H3 0.9800 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
N2 C26 1.344(5) .
N2 C22 1.350(4) .
C26 C25 1.370(6) .
C26 H26 0.9300 .
C25 C24 1.401(7) .
C25 H25 0.9300 .
C24 C23 1.358(7) .
C24 H24 0.9300 .
C23 C22 1.383(6) .
C23 H23 0.9300 .
C22 C2 1.511(6) .
C2 O2 1.421(5) .
C2 C6 1.503(7) .
C2 H2 0.9800 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
N1 C9 1.332(5) .
N1 C21 1.354(5) .
C21 C20 1.365(6) .
C21 H21 0.9300 .
C20 C19 1.383(7) .
C20 H20 0.9300 .
C19 C10 1.379(7) .
C19 H19 0.9300 .
C10 C9 1.375(6) .
C10 H10 0.9300 .
C9 C1 1.515(5) .
C1 O1 1.430(5) .
C1 C5 1.525(6) .
C1 H1 0.9800 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
