#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179619 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/83/4508393.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_4508393
loop_
_publ_author_name
'Imoto, Kenta'
'Nakagawa, Kosuke'
'Miyahara, Hiroyuki'
'Ohkoshi, Shin-ichi'
_publ_section_title
;
 Super-Ionic Conductive Magnet Based on a Cyano-Bridged Mn--Nb Bimetal
 Assembly
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4673
_journal_paper_doi               10.1021/cg400390b
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C76 H98 Mn3 N40 Nb2 O12'
_chemical_formula_sum            'C76 H98 Mn3 N40 Nb2 O12'
_chemical_formula_weight         2114.50
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.2520(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.1498(6)
_cell_length_b                   17.7070(4)
_cell_length_c                   29.3088(7)
_cell_measurement_reflns_used    42116
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     9673.5(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            46867
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4348.00
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.830
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     656
_refine_ls_number_reflns         11058
_refine_ls_number_restraints     17
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0371P)²+50.7803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                10349
_reflns_number_total             11058
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            cg400390b_si_002.cif
_cod_data_source_block           121012MnNb4aminopy_LT
_cod_database_code               4508393
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nb1 Nb 0.206915(11) 0.847105(13) 0.132074(8) 0.00952(7) Uani 1.0 8 d .
Mn1 Mn 0.25452(2) 0.60348(2) 0.255181(14) 0.01309(9) Uani 1.0 8 d .
Mn2 Mn 0.0000 1.0000 0.0000 0.01273(12) Uani 1.0 4 d .
O1L O 0.06533(11) 0.93028(13) -0.03991(7) 0.0213(5) Uani 1.0 8 d .
O1Z O -0.13835(16) 0.57950(15) 0.02461(10) 0.0417(7) Uani 1.0 8 d .
O2Z O 0.01297(17) 0.58632(16) 0.03280(10) 0.0455(7) Uani 1.0 8 d .
O3Z O 0.0077(2) 0.5626(3) -0.05882(12) 0.0573(10) Uani 0.9000 8 d .
O3Z2 O 0.0705(19) 0.609(3) -0.0457(11) 0.0573(10) Uani 0.1000 8 d .
O4Z O 0.10066(13) 0.77762(14) -0.02080(8) 0.0310(6) Uani 1.0 8 d .
O5Z O 0.21826(13) 0.92893(14) -0.02977(8) 0.0240(5) Uani 0.9000 8 d .
O5Z2 O 0.2105(12) 1.0085(13) -0.0286(8) 0.0240(5) Uani 0.1000 8 d .
N1 N 0.23849(12) 0.70728(13) 0.21260(8) 0.0167(5) Uani 1.0 8 d .
N2 N 0.07317(12) 0.95164(13) 0.06350(8) 0.0163(5) Uani 1.0 8 d .
N3 N 0.22937(12) 1.00750(14) 0.19707(9) 0.0190(5) Uani 1.0 8 d .
N4 N 0.28936(13) 0.96497(15) 0.06842(9) 0.0241(6) Uani 1.0 8 d .
N5 N 0.07680(13) 0.85412(14) 0.19427(9) 0.0197(5) Uani 1.0 8 d .
N6 N 0.08247(13) 0.71960(14) 0.07677(9) 0.0188(5) Uani 1.0 8 d .
N7 N 0.38246(13) 0.84720(14) 0.19110(9) 0.0205(5) Uani 1.0 8 d .
N8 N 0.28110(14) 0.72489(16) 0.06612(9) 0.0253(6) Uani 1.0 8 d .
N9 N 0.15008(12) 0.55413(14) 0.21140(8) 0.0177(5) Uani 1.0 8 d .
N10 N -0.05779(14) 0.48252(17) 0.14675(11) 0.0289(6) Uani 1.0 8 d .
N11 N 0.32642(13) 0.55941(14) 0.20961(8) 0.0182(5) Uani 1.0 8 d .
N12 N 0.48799(19) 0.4975(2) 0.14239(11) 0.0402(8) Uani 1.0 8 d .
N13 N 0.18035(12) 0.65732(14) 0.29838(8) 0.0178(5) Uani 1.0 8 d .
N14 N 0.04405(16) 0.76405(19) 0.37146(10) 0.0312(7) Uani 1.0 8 d .
N15 N 0.35664(12) 0.65678(14) 0.30033(8) 0.0178(5) Uani 1.0 8 d .
N16 N 0.53291(18) 0.7743(3) 0.38017(11) 0.0423(9) Uani 1.0 8 d .
N17 N -0.07403(12) 0.90242(14) -0.00345(9) 0.0188(5) Uani 1.0 8 d .
N18 N -0.20071(17) 0.70779(18) -0.03223(11) 0.0331(7) Uani 1.0 8 d .
N19 N -0.2339(2) 0.5372(2) -0.08512(12) 0.0435(8) Uani 1.0 8 d .
N20 N -0.2061(3) 0.6735(3) -0.19186(16) 0.0597(11) Uani 1.0 8 d .
C1 C 0.22761(13) 0.75337(15) 0.18423(9) 0.0144(5) Uani 1.0 8 d .
C2 C 0.11894(14) 0.91717(15) 0.08669(9) 0.0138(5) Uani 1.0 8 d .
C3 C 0.22128(13) 0.95380(16) 0.17406(10) 0.0158(6) Uani 1.0 8 d .
C4 C 0.26163(14) 0.92472(16) 0.08976(10) 0.0169(6) Uani 1.0 8 d .
C5 C 0.12079(14) 0.85179(15) 0.17301(9) 0.0144(5) Uani 1.0 8 d .
C6 C 0.12385(14) 0.76237(15) 0.09663(9) 0.0149(5) Uani 1.0 8 d .
C7 C 0.32332(14) 0.84786(15) 0.17052(9) 0.0146(5) Uani 1.0 8 d .
C8 C 0.25756(14) 0.76697(16) 0.08866(10) 0.0170(6) Uani 1.0 8 d .
C9 C 0.10932(16) 0.59109(17) 0.17498(10) 0.0211(6) Uani 1.0 8 d .
C10 C 0.04009(16) 0.57077(17) 0.15335(11) 0.0220(6) Uani 1.0 8 d .
C11 C 0.00958(15) 0.50709(17) 0.16883(11) 0.0210(6) Uani 1.0 8 d .
C12 C 0.05187(16) 0.46678(17) 0.20604(11) 0.0221(6) Uani 1.0 8 d .
C13 C 0.12001(16) 0.49207(17) 0.22600(10) 0.0205(6) Uani 1.0 8 d .
C14 C 0.33652(16) 0.59566(17) 0.17131(10) 0.0212(6) Uani 1.0 8 d .
C15 C 0.39003(18) 0.57879(18) 0.14857(11) 0.0253(7) Uani 1.0 8 d .
C16 C 0.43679(17) 0.51872(19) 0.16468(11) 0.0252(7) Uani 1.0 8 d .
C17 C 0.42573(17) 0.47986(19) 0.20404(11) 0.0257(7) Uani 1.0 8 d .
C18 C 0.37180(16) 0.50218(17) 0.22518(10) 0.0216(6) Uani 1.0 8 d .
C19 C 0.37483(16) 0.65227(19) 0.34725(11) 0.0247(7) Uani 1.0 8 d .
C20 C 0.43202(18) 0.6902(3) 0.37530(11) 0.0317(8) Uani 1.0 8 d .
C21 C 0.47670(17) 0.7342(2) 0.35433(11) 0.0280(7) Uani 1.0 8 d .
C22 C 0.45887(16) 0.73774(18) 0.30517(11) 0.0235(6) Uani 1.0 8 d .
C23 C 0.39987(16) 0.69954(18) 0.28043(10) 0.0214(6) Uani 1.0 8 d .
C24 C 0.13004(15) 0.70829(16) 0.27811(10) 0.0191(6) Uani 1.0 8 d .
C25 C 0.08343(15) 0.74344(17) 0.30041(10) 0.0203(6) Uani 1.0 8 d .
C26 C 0.08638(15) 0.72685(18) 0.34756(10) 0.0204(6) Uani 1.0 8 d .
C27 C 0.13688(15) 0.67289(18) 0.36890(10) 0.0215(6) Uani 1.0 8 d .
C28 C 0.18140(15) 0.64029(17) 0.34333(10) 0.0190(6) Uani 1.0 8 d .
C29 C -0.14350(15) 0.90521(18) -0.02734(11) 0.0232(6) Uani 1.0 8 d .
C30 C -0.18730(16) 0.84357(19) -0.03662(11) 0.0262(7) Uani 1.0 8 d .
C31 C -0.16011(17) 0.77082(18) -0.02248(11) 0.0234(6) Uani 1.0 8 d .
C32 C -0.08835(16) 0.76775(17) 0.00291(11) 0.0219(6) Uani 1.0 8 d .
C33 C -0.04890(15) 0.83309(17) 0.01128(10) 0.0194(6) Uani 1.0 8 d .
C34 C -0.1675(3) 0.5456(3) -0.09276(14) 0.0437(10) Uani 1.0 8 d .
C35 C -0.1560(3) 0.5935(3) -0.12680(14) 0.0431(10) Uani 1.0 8 d .
C36 C -0.2140(3) 0.6308(2) -0.15520(15) 0.0380(9) Uani 1.0 8 d .
C37 C -0.2818(3) 0.6221(3) -0.14549(17) 0.0459(10) Uani 1.0 8 d .
C38 C -0.2898(3) 0.5755(3) -0.11022(16) 0.0456(10) Uani 1.0 8 d .
H1L H 0.1092 0.9410 -0.0369 0.0309 Uiso 1.0 8 calc R
H2L H 0.0697 0.8827 -0.0339 0.0414 Uiso 1.0 8 calc R
H9 H 0.1294 0.6340 0.1633 0.0253 Uiso 1.0 8 calc R
H10 H 0.0135 0.6000 0.1281 0.0264 Uiso 1.0 8 calc R
H10A H -0.0769 0.4433 0.1600 0.0409 Uiso 1.0 8 calc R
H10B H -0.0852 0.5172 0.1288 0.0279 Uiso 1.0 8 calc R
H12 H 0.0338 0.4224 0.2175 0.0265 Uiso 1.0 8 calc R
H12A H 0.5214 0.4621 0.1529 0.0547 Uiso 1.0 8 calc R
H12B H 0.4911 0.5232 0.1159 0.0507 Uiso 1.0 8 calc R
H13 H 0.1477 0.4643 0.2516 0.0246 Uiso 1.0 8 calc R
H14 H 0.3046 0.6356 0.1591 0.0254 Uiso 1.0 8 calc R
H14A H 0.0021 0.7785 0.3531 0.0567 Uiso 1.0 8 calc R
H14B H 0.0386 0.7446 0.3989 0.0434 Uiso 1.0 8 calc R
H15 H 0.3952 0.6076 0.1222 0.0303 Uiso 1.0 8 calc R
H16A H 0.5521 0.7491 0.4071 0.0733 Uiso 1.0 8 calc R
H16B H 0.5679 0.7831 0.3646 0.0516 Uiso 1.0 8 calc R
H17 H 0.4554 0.4381 0.2162 0.0308 Uiso 1.0 8 calc R
H18 H 0.3664 0.4756 0.2523 0.0260 Uiso 1.0 8 calc R
H18A H -0.1822 0.6650 -0.0192 0.0178 Uiso 1.0 8 calc R
H18B H -0.2495 0.7097 -0.0434 0.0576 Uiso 1.0 8 calc R
H19 H -0.2406 0.5058 -0.0632 0.0522 Uiso 1.0 8 calc R
H19A H 0.3465 0.6209 0.3622 0.0297 Uiso 1.0 8 calc R
H20 H 0.4409 0.6863 0.4085 0.0380 Uiso 1.0 8 calc R
H22 H 0.4876 0.7665 0.2891 0.0282 Uiso 1.0 8 calc R
H23 H 0.3888 0.7035 0.2472 0.0257 Uiso 1.0 8 calc R
H24 H 0.1268 0.7206 0.2461 0.0229 Uiso 1.0 8 calc R
H25 H 0.0494 0.7788 0.2840 0.0244 Uiso 1.0 8 calc R
H27 H 0.1405 0.6588 0.4006 0.0258 Uiso 1.0 8 calc R
H28 H 0.2149 0.6035 0.3585 0.0228 Uiso 1.0 8 calc R
H29 H -0.1629 0.9530 -0.0383 0.0279 Uiso 1.0 8 calc R
H30 H -0.2361 0.8495 -0.0526 0.0315 Uiso 1.0 8 calc R
H32 H -0.0673 0.7208 0.0142 0.0263 Uiso 1.0 8 calc R
H33 H -0.0006 0.8294 0.0286 0.0233 Uiso 1.0 8 calc R
H34 H -0.1285 0.5181 -0.0743 0.0524 Uiso 1.0 8 calc R
H35 H -0.1088 0.6014 -0.1311 0.0517 Uiso 1.0 8 calc R
H37 H -0.3219 0.6486 -0.1634 0.0551 Uiso 1.0 8 calc R
H38 H -0.3356 0.5700 -0.1033 0.0547 Uiso 1.0 8 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Nb Nb -2.0727 0.6215
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Nb1 C2 143.38(10) yes . .
C1 Nb1 C3 105.75(10) yes . .
C1 Nb1 C4 142.75(10) yes . .
C1 Nb1 C5 72.48(10) yes . .
C1 Nb1 C6 79.43(9) yes . .
C1 Nb1 C7 70.24(10) yes . .
C1 Nb1 C8 83.52(11) yes . .
C2 Nb1 C3 80.87(9) yes . .
C2 Nb1 C4 73.78(10) yes . .
C2 Nb1 C5 75.85(10) yes . .
C2 Nb1 C6 75.10(10) yes . .
C2 Nb1 C7 143.89(10) yes . .
C2 Nb1 C8 111.71(10) yes . .
C3 Nb1 C4 76.97(11) yes . .
C3 Nb1 C5 71.86(10) yes . .
C3 Nb1 C6 143.01(10) yes . .
C3 Nb1 C7 74.77(10) yes . .
C3 Nb1 C8 145.38(10) yes . .
C4 Nb1 C5 139.21(10) yes . .
C4 Nb1 C6 121.14(10) yes . .
C4 Nb1 C7 75.02(10) yes . .
C4 Nb1 C8 76.18(11) yes . .
C5 Nb1 C6 75.23(10) yes . .
C5 Nb1 C7 119.61(10) yes . .
C5 Nb1 C8 141.42(10) yes . .
C6 Nb1 C7 138.14(10) yes . .
C6 Nb1 C8 70.91(10) yes . .
C7 Nb1 C8 77.47(10) yes . .
N1 Mn1 N3 174.68(10) yes . 6_545
N1 Mn1 N9 90.61(9) yes . .
N1 Mn1 N11 88.74(10) yes . .
N1 Mn1 N13 86.73(9) yes . .
N1 Mn1 N15 88.47(9) yes . .
N3 Mn1 N9 92.25(9) yes 6_545 .
N3 Mn1 N11 95.41(10) yes 6_545 .
N3 Mn1 N13 89.10(10) yes 6_545 .
N3 Mn1 N15 88.51(9) yes 6_545 .
N9 Mn1 N11 96.26(9) yes . .
N9 Mn1 N13 84.08(9) yes . .
N9 Mn1 N15 177.60(10) yes . .
N11 Mn1 N13 175.46(9) yes . .
N11 Mn1 N15 85.93(9) yes . .
N13 Mn1 N15 93.66(9) yes . .
O1L Mn2 O1L 180.00(11) yes . 3_575
O1L Mn2 N2 84.60(8) yes . .
O1L Mn2 N2 95.40(8) yes . 3_575
O1L Mn2 N17 88.56(9) yes . .
O1L Mn2 N17 91.44(9) yes . 3_575
O1L Mn2 N2 95.40(8) yes 3_575 .
O1L Mn2 N2 84.60(8) yes 3_575 3_575
O1L Mn2 N17 91.44(9) yes 3_575 .
O1L Mn2 N17 88.56(9) yes 3_575 3_575
N2 Mn2 N2 180.00(13) yes . 3_575
N2 Mn2 N17 90.67(9) yes . .
N2 Mn2 N17 89.33(9) yes . 3_575
N2 Mn2 N17 89.33(9) yes 3_575 .
N2 Mn2 N17 90.67(9) yes 3_575 3_575
N17 Mn2 N17 180.00(13) yes . 3_575
Mn1 N1 C1 168.7(3) yes . .
Mn2 N2 C2 160.6(3) yes . .
Mn1 N3 C3 175.9(3) yes 6_555 .
Mn1 N9 C9 122.3(2) yes . .
Mn1 N9 C13 120.86(17) yes . .
C9 N9 C13 115.8(3) yes . .
Mn1 N11 C14 123.4(2) yes . .
Mn1 N11 C18 119.5(2) yes . .
C14 N11 C18 115.9(3) yes . .
Mn1 N13 C24 119.9(2) yes . .
Mn1 N13 C28 124.71(19) yes . .
C24 N13 C28 115.3(3) yes . .
Mn1 N15 C19 123.6(2) yes . .
Mn1 N15 C23 120.47(18) yes . .
C19 N15 C23 115.8(3) yes . .
Mn2 N17 C29 122.4(2) yes . .
Mn2 N17 C33 120.96(18) yes . .
C29 N17 C33 115.7(3) yes . .
C34 N19 C38 121.2(4) yes . .
Nb1 C1 N1 177.1(3) yes . .
Nb1 C2 N2 178.6(3) yes . .
Nb1 C3 N3 177.7(3) yes . .
Nb1 C4 N4 179.3(3) yes . .
Nb1 C5 N5 179.6(2) yes . .
Nb1 C6 N6 177.0(3) yes . .
Nb1 C7 N7 178.3(3) yes . .
Nb1 C8 N8 177.6(3) yes . .
N9 C9 C10 124.2(3) yes . .
C9 C10 C11 119.5(3) yes . .
N10 C11 C10 121.4(3) yes . .
N10 C11 C12 121.3(3) yes . .
C10 C11 C12 117.2(3) yes . .
C11 C12 C13 119.3(3) yes . .
N9 C13 C12 124.0(3) yes . .
N11 C14 C15 124.5(3) yes . .
C14 C15 C16 119.4(3) yes . .
N12 C16 C15 121.8(4) yes . .
N12 C16 C17 121.7(3) yes . .
C15 C16 C17 116.4(4) yes . .
C16 C17 C18 120.0(3) yes . .
N11 C18 C17 123.8(3) yes . .
N15 C19 C20 124.4(4) yes . .
C19 C20 C21 119.3(3) yes . .
N16 C21 C20 122.0(3) yes . .
N16 C21 C22 121.5(4) yes . .
C20 C21 C22 116.5(3) yes . .
C21 C22 C23 119.8(3) yes . .
N15 C23 C22 124.1(3) yes . .
N13 C24 C25 124.7(3) yes . .
C24 C25 C26 119.4(3) yes . .
N14 C26 C25 120.9(3) yes . .
N14 C26 C27 122.2(3) yes . .
C25 C26 C27 116.8(3) yes . .
C26 C27 C28 119.4(3) yes . .
N13 C28 C27 124.3(3) yes . .
N17 C29 C30 124.0(3) yes . .
C29 C30 C31 120.1(3) yes . .
N18 C31 C30 122.3(3) yes . .
N18 C31 C32 121.6(3) yes . .
C30 C31 C32 116.1(3) yes . .
C31 C32 C33 119.5(3) yes . .
N17 C33 C32 124.5(3) yes . .
N19 C34 C35 120.4(4) yes . .
C34 C35 C36 119.5(5) yes . .
N20 C36 C35 121.4(5) yes . .
N20 C36 C37 120.1(4) yes . .
C35 C36 C37 118.4(4) yes . .
C36 C37 C38 119.6(4) yes . .
N19 C38 C37 120.8(5) yes . .
Mn2 O1L H1L 118.541 no . .
Mn2 O1L H2L 117.917 no . .
H1L O1L H2L 98.655 no . .
C11 N10 H10A 117.805 no . .
C11 N10 H10B 114.826 no . .
H10A N10 H10B 122.189 no . .
C16 N12 H12A 124.643 no . .
C16 N12 H12B 117.992 no . .
H12A N12 H12B 117.211 no . .
C26 N14 H14A 112.826 no . .
C26 N14 H14B 118.603 no . .
H14A N14 H14B 111.896 no . .
C21 N16 H16A 109.679 no . .
C21 N16 H16B 113.009 no . .
H16A N16 H16B 108.839 no . .
C31 N18 H18A 117.450 no . .
C31 N18 H18B 122.274 no . .
H18A N18 H18B 117.376 no . .
C34 N19 H19 119.376 no . .
C38 N19 H19 119.409 no . .
N9 C9 H9 117.914 no . .
C10 C9 H9 117.917 no . .
C9 C10 H10 120.259 no . .
C11 C10 H10 120.265 no . .
C11 C12 H12 120.360 no . .
C13 C12 H12 120.358 no . .
N9 C13 H13 117.977 no . .
C12 C13 H13 117.987 no . .
N11 C14 H14 117.784 no . .
C15 C14 H14 117.765 no . .
C14 C15 H15 120.313 no . .
C16 C15 H15 120.304 no . .
C16 C17 H17 120.001 no . .
C18 C17 H17 120.015 no . .
N11 C18 H18 118.108 no . .
C17 C18 H18 118.113 no . .
N15 C19 H19A 117.802 no . .
C20 C19 H19A 117.818 no . .
C19 C20 H20 120.334 no . .
C21 C20 H20 120.337 no . .
C21 C22 H22 120.087 no . .
C23 C22 H22 120.088 no . .
N15 C23 H23 117.954 no . .
C22 C23 H23 117.955 no . .
N13 C24 H24 117.652 no . .
C25 C24 H24 117.661 no . .
C24 C25 H25 120.288 no . .
C26 C25 H25 120.264 no . .
C26 C27 H27 120.306 no . .
C28 C27 H27 120.303 no . .
N13 C28 H28 117.866 no . .
C27 C28 H28 117.846 no . .
N17 C29 H29 117.990 no . .
C30 C29 H29 117.995 no . .
C29 C30 H30 119.961 no . .
C31 C30 H30 119.955 no . .
C31 C32 H32 120.220 no . .
C33 C32 H32 120.234 no . .
N17 C33 H33 117.728 no . .
C32 C33 H33 117.737 no . .
N19 C34 H34 119.790 no . .
C35 C34 H34 119.823 no . .
C34 C35 H35 120.282 no . .
C36 C35 H35 120.260 no . .
C36 C37 H37 120.221 no . .
C38 C37 H37 120.227 no . .
N19 C38 H38 119.595 no . .
C37 C38 H38 119.608 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Nb1 C1 2.230(3) yes .
Nb1 C2 2.263(3) yes .
Nb1 C3 2.237(3) yes .
Nb1 C4 2.263(3) yes .
Nb1 C5 2.252(3) yes .
Nb1 C6 2.259(3) yes .
Nb1 C7 2.256(3) yes .
Nb1 C8 2.267(3) yes .
Mn1 N1 2.203(3) yes .
Mn1 N3 2.178(3) yes 6_545
Mn1 N9 2.288(3) yes .
Mn1 N11 2.265(3) yes .
Mn1 N13 2.314(3) yes .
Mn1 N15 2.298(3) yes .
Mn2 O1L 2.265(3) yes .
Mn2 O1L 2.265(3) yes 3_575
Mn2 N2 2.228(2) yes .
Mn2 N2 2.228(2) yes 3_575
Mn2 N17 2.223(3) yes .
Mn2 N17 2.223(3) yes 3_575
O3Z O3Z2 1.43(4) yes .
O5Z O5Z2 1.42(3) yes .
N1 C1 1.150(4) yes .
N2 C2 1.153(4) yes .
N3 C3 1.155(4) yes .
N4 C4 1.155(4) yes .
N5 C5 1.158(4) yes .
N6 C6 1.153(4) yes .
N7 C7 1.155(4) yes .
N8 C8 1.154(5) yes .
N9 C9 1.340(4) yes .
N9 C13 1.355(4) yes .
N10 C11 1.375(4) yes .
N11 C14 1.345(4) yes .
N11 C18 1.345(4) yes .
N12 C16 1.350(6) yes .
N13 C24 1.354(4) yes .
N13 C28 1.347(4) yes .
N14 C26 1.357(5) yes .
N15 C19 1.341(4) yes .
N15 C23 1.349(5) yes .
N16 C21 1.365(5) yes .
N17 C29 1.355(4) yes .
N17 C33 1.353(4) yes .
N18 C31 1.353(5) yes .
N19 C34 1.351(7) yes .
N19 C38 1.336(6) yes .
N20 C36 1.350(7) yes .
C9 C10 1.380(4) yes .
C10 C11 1.393(5) yes .
C11 C12 1.396(4) yes .
C12 C13 1.377(4) yes .
C14 C15 1.377(5) yes .
C15 C16 1.401(5) yes .
C16 C17 1.400(5) yes .
C17 C18 1.378(5) yes .
C19 C20 1.383(5) yes .
C20 C21 1.400(6) yes .
C21 C22 1.404(5) yes .
C22 C23 1.373(4) yes .
C24 C25 1.371(5) yes .
C25 C26 1.401(5) yes .
C26 C27 1.401(4) yes .
C27 C28 1.384(5) yes .
C29 C30 1.365(5) yes .
C30 C31 1.415(5) yes .
C31 C32 1.406(4) yes .
C32 C33 1.373(5) yes .
C34 C35 1.365(7) yes .
C35 C36 1.392(6) yes .
C36 C37 1.400(7) yes .
C37 C38 1.359(7) yes .
O1L H1L 0.845 no .
O1L H2L 0.860 no .
N10 H10A 0.912 no .
N10 H10B 0.897 no .
N12 H12A 0.898 no .
N12 H12B 0.915 no .
N14 H14A 0.896 no .
N14 H14B 0.902 no .
N16 H16A 0.907 no .
N16 H16B 0.906 no .
N18 H18A 0.886 no .
N18 H18B 0.916 no .
N19 H19 0.880 no .
C9 H9 0.950 no .
C10 H10 0.950 no .
C12 H12 0.950 no .
C13 H13 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C19 H19A 0.950 no .
C20 H20 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C24 H24 0.950 no .
C25 H25 0.950 no .
C27 H27 0.950 no .
C28 H28 0.950 no .
C29 H29 0.950 no .
C30 H30 0.950 no .
C32 H32 0.950 no .
C33 H33 0.950 no .
C34 H34 0.950 no .
C35 H35 0.950 no .
C37 H37 0.950 no .
C38 H38 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Mn2 C2 3.338(3) no 3_575
Mn2 C29 3.162(3) no 3_575
Mn2 C33 3.141(3) no 3_575
O1L C33 3.392(4) no .
N1 C5 3.432(4) no .
N1 C7 3.358(4) no .
N1 C9 3.212(4) no .
N1 C14 3.152(4) no .
N1 C23 3.272(4) no .
N1 C24 3.135(5) no .
N2 C4 3.546(4) no .
N2 C5 3.594(4) no .
N2 C6 3.562(4) no .
N2 C29 3.165(4) no 3_575
N2 C33 3.252(4) no .
N3 C5 3.428(4) no .
N3 C7 3.532(4) no .
N3 C13 3.240(4) no 6_555
N3 C18 3.313(5) no 6_555
N3 C19 3.324(4) no 6_555
N3 C28 3.283(4) no 6_555
N4 C2 3.529(4) no .
N4 C7 3.576(4) no .
N5 C1 3.464(4) no .
N5 C3 3.446(4) no .
N5 C6 3.581(4) no .
N5 C18 3.514(4) no 6_555
N5 C24 3.549(4) no .
N6 C2 3.566(4) no .
N6 C8 3.396(4) no .
N6 C32 3.587(4) no .
N6 C33 3.441(4) no .
N7 C1 3.365(4) no .
N7 C3 3.554(4) no .
N7 C4 3.593(4) no .
N7 C13 3.541(4) no 6_555
N8 C6 3.397(4) no .
N9 C11 2.820(4) no .
N9 C24 3.430(4) no .
N11 C16 2.828(5) no .
N11 C23 3.332(4) no .
N13 C26 2.832(4) no .
N15 C18 3.567(4) no .
N15 C21 2.829(4) no .
N17 C31 2.835(4) no .
N19 C36 2.734(6) no .
C1 C14 3.557(4) no .
C9 C12 2.710(5) no .
C10 C13 2.706(4) no .
C14 C17 2.700(5) no .
C15 C18 2.713(5) no .
C19 C22 2.704(5) no .
C20 C23 2.712(5) no .
C24 C27 2.708(5) no .
C25 C28 2.712(4) no .
C29 C32 2.720(5) no .
C30 C33 2.706(4) no .
C34 C37 2.732(6) no .
C35 C38 2.734(7) no .
O1L O4Z 2.812(4) no .
O1L O5Z 2.875(4) no .
O1L O5Z2 3.05(3) no .
O1L N12 3.208(4) no 7_565
O1L C15 3.485(5) no 7_565
O1Z O2Z 2.855(5) no .
O1Z O3Z 3.528(5) no 3_565
O1Z O3Z2 3.58(4) no 3_565
O1Z O5Z2 3.21(2) no 5_445
O1Z N4 2.914(4) no 5_445
O1Z N18 2.907(4) no .
O1Z N19 3.400(5) no .
O1Z C27 3.527(5) no 2_555
O1Z C32 3.565(5) no .
O1Z C34 3.409(5) no .
O2Z O1Z 2.855(5) no .
O2Z O2Z 3.585(4) no 3_565
O2Z O3Z 2.697(5) no .
O2Z O3Z 2.798(6) no 3_565
O2Z O3Z2 2.80(4) no .
O2Z N6 2.866(4) no .
O2Z C10 3.462(5) no .
O3Z O1Z 3.528(5) no 3_565
O3Z O2Z 2.697(5) no .
O3Z O2Z 2.798(6) no 3_565
O3Z N10 3.055(6) no 3_565
O3Z N16 3.488(6) no 8_464
O3Z C10 3.596(5) no 3_565
O3Z C11 3.397(5) no 3_565
O3Z C34 3.286(6) no .
O3Z C35 3.351(6) no .
O3Z2 O1Z 3.58(4) no 3_565
O3Z2 O2Z 2.80(4) no .
O3Z2 O4Z 3.10(4) no .
O3Z2 N4 3.19(4) no 7_565
O3Z2 N10 3.33(4) no 3_565
O3Z2 N16 2.97(4) no 8_464
O4Z O1L 2.812(4) no .
O4Z O3Z2 3.10(4) no .
O4Z O5Z 3.548(4) no .
O4Z N6 3.132(4) no .
O4Z N8 2.876(4) no 7_565
O4Z N16 3.037(4) no 8_464
O4Z C6 3.379(4) no .
O4Z C33 3.359(4) no .
O5Z O1L 2.875(4) no .
O5Z O4Z 3.548(4) no .
O5Z N4 2.957(4) no .
O5Z N8 2.926(4) no 7_565
O5Z N19 2.797(5) no 5_555
O5Z C4 3.411(4) no .
O5Z C38 3.486(5) no 5_555
O5Z2 O1L 3.05(3) no .
O5Z2 O1Z 3.21(2) no 5_555
O5Z2 N4 3.00(2) no .
O5Z2 N17 3.36(3) no 3_575
O5Z2 N19 2.22(3) no 5_555
O5Z2 C29 2.76(3) no 3_575
O5Z2 C30 3.33(3) no 3_575
O5Z2 C34 3.38(3) no 5_555
O5Z2 C38 2.67(3) no 5_555
N1 N20 3.473(5) no 8_565
N2 N12 3.224(5) no 5_455
N4 O1Z 2.914(4) no 5_555
N4 O3Z2 3.19(4) no 7_565
N4 O5Z 2.957(4) no .
N4 O5Z2 3.00(2) no .
N4 N10 3.295(4) no 5_555
N5 N12 3.235(5) no 5_455
N5 N14 3.093(4) no 2_555
N6 O2Z 2.866(4) no .
N6 O4Z 3.132(4) no .
N6 N14 3.237(5) no 2_555
N7 N10 3.070(4) no 5_555
N7 N16 3.195(5) no 2_655
N7 C22 3.585(4) no 2_655
N8 O4Z 2.876(4) no 7_565
N8 O5Z 2.926(4) no 7_565
N10 O3Z 3.055(6) no 3_565
N10 O3Z2 3.33(4) no 3_565
N10 N4 3.295(4) no 5_445
N10 N7 3.070(4) no 5_445
N10 C7 3.476(4) no 5_445
N12 O1L 3.208(4) no 7_565
N12 N2 3.224(5) no 5_545
N12 N5 3.235(5) no 5_545
N12 C2 3.585(5) no 5_545
N12 C5 3.589(5) no 5_545
N14 N5 3.093(4) no 2_555
N14 N6 3.237(5) no 2_555
N14 C5 3.492(4) no 2_555
N14 C6 3.549(5) no 2_555
N14 C32 3.585(5) no 2_555
N15 N20 3.265(5) no 8_565
N16 O3Z 3.488(6) no 8_565
N16 O3Z2 2.97(4) no 8_565
N16 O4Z 3.037(4) no 8_565
N16 N7 3.195(5) no 2_655
N17 O5Z2 3.36(3) no 3_575
N18 O1Z 2.907(4) no .
N18 N18 3.317(5) no 7_465
N18 N19 3.389(5) no .
N18 C30 3.389(5) no 7_465
N18 C31 3.432(5) no 7_465
N18 C34 3.509(6) no .
N18 C38 3.440(6) no .
N19 O1Z 3.400(5) no .
N19 O5Z 2.797(5) no 5_445
N19 O5Z2 2.22(3) no 5_445
N19 N18 3.389(5) no .
N20 N1 3.473(5) no 8_464
N20 N15 3.265(5) no 8_464
N20 C19 3.525(6) no 8_464
N20 C22 3.548(6) no 8_464
N20 C23 3.254(6) no 8_464
C2 N12 3.585(5) no 5_455
C4 O5Z 3.411(4) no .
C5 N12 3.589(5) no 5_455
C5 N14 3.492(4) no 2_555
C6 O4Z 3.379(4) no .
C6 N14 3.549(5) no 2_555
C7 N10 3.476(4) no 5_555
C10 O2Z 3.462(5) no .
C10 O3Z 3.596(5) no 3_565
C11 O3Z 3.397(5) no 3_565
C12 C12 3.596(5) no 2_555
C12 C35 3.554(6) no 3_565
C13 C35 3.485(6) no 3_565
C14 C38 3.529(6) no 3_565
C15 O1L 3.485(5) no 7_565
C15 C38 3.379(6) no 3_565
C16 C38 3.346(6) no 3_565
C17 C17 3.440(4) no 2_655
C17 C37 3.411(5) no 3_565
C17 C38 3.467(5) no 3_565
C18 C37 3.380(5) no 3_565
C19 N20 3.525(6) no 8_565
C22 N7 3.585(4) no 2_655
C22 N20 3.548(6) no 8_565
C23 N20 3.254(6) no 8_565
C27 O1Z 3.527(5) no 2_555
C29 O5Z2 2.76(3) no 3_575
C30 O5Z2 3.33(3) no 3_575
C30 N18 3.389(5) no 7_465
C31 N18 3.432(5) no 7_465
C32 O1Z 3.565(5) no .
C32 N14 3.585(5) no 2_555
C33 O4Z 3.359(4) no .
C34 O1Z 3.409(5) no .
C34 O3Z 3.286(6) no .
C34 O5Z2 3.38(3) no 5_445
C34 N18 3.509(6) no .
C35 O3Z 3.351(6) no .
C35 C12 3.554(6) no 3_565
C35 C13 3.485(6) no 3_565
C37 C17 3.411(5) no 3_565
C37 C18 3.380(5) no 3_565
C38 O5Z 3.486(5) no 5_445
C38 O5Z2 2.67(3) no 5_445
C38 N18 3.440(6) no .
C38 C14 3.529(6) no 3_565
C38 C15 3.379(6) no 3_565
C38 C16 3.346(6) no 3_565
C38 C17 3.467(5) no 3_565
Mn1 H9 3.2138 no .
Mn1 H13 3.1898 no .
Mn1 H14 3.2262 no .
Mn1 H18 3.1313 no .
Mn1 H19A 3.2414 no .
Mn1 H23 3.1740 no .
Mn1 H24 3.1705 no .
Mn1 H28 3.2853 no .
Mn2 H1L 2.7699 no 3_575
Mn2 H2L 2.7734 no 3_575
Mn2 H29 3.1752 no .
Mn2 H29 3.1752 no 3_575
Mn2 H33 3.1364 no .
Mn2 H33 3.1364 no 3_575
O1L H29 3.3254 no 3_575
O1L H33 3.1596 no .
N1 H9 2.5986 no .
N1 H14 2.5649 no .
N1 H23 2.8248 no .
N1 H24 2.5609 no .
N2 H1L 3.1794 no .
N2 H2L 3.0922 no .
N2 H29 2.6329 no 3_575
N2 H33 2.6584 no .
N3 H13 2.6021 no 6_555
N3 H18 2.6699 no 6_555
N3 H19A 2.8300 no 6_555
N3 H28 2.7339 no 6_555
N4 H28 3.2702 no 6_555
N4 H29 2.7879 no 3_575
N4 H30 3.4393 no 3_575
N5 H17 3.1977 no 6_555
N5 H18 2.7352 no 6_555
N5 H24 2.8554 no .
N5 H25 3.1003 no .
N6 H9 2.9140 no .
N6 H10 3.0672 no .
N6 H32 3.0296 no .
N6 H33 2.6964 no .
N7 H12 3.0910 no 6_555
N7 H13 2.8101 no 6_555
N7 H22 3.4189 no .
N7 H23 3.0179 no .
N8 H14 3.0931 no .
N8 H15 3.1845 no .
N9 H10 3.2462 no .
N9 H12 3.2577 no .
N9 H24 3.1826 no .
N10 H10 2.6129 no .
N10 H12 2.6153 no .
N10 H16B 3.5482 no 6_545
N11 H15 3.2514 no .
N11 H17 3.2452 no .
N11 H23 2.9229 no .
N12 H15 2.6132 no .
N12 H17 2.6056 no .
N13 H19A 3.3636 no .
N13 H25 3.2565 no .
N13 H27 3.2577 no .
N14 H25 2.6006 no .
N14 H27 2.6256 no .
N15 H18 3.5253 no .
N15 H20 3.2521 no .
N15 H22 3.2476 no .
N16 H10A 3.3921 no 6_555
N16 H20 2.6246 no .
N16 H22 2.6152 no .
N17 H1L 3.1477 no 3_575
N17 H2L 3.1023 no .
N17 H30 3.2456 no .
N17 H32 3.2556 no .
N18 H30 2.6320 no .
N18 H32 2.6148 no .
N19 H35 3.2135 no .
N19 H37 3.1985 no .
N20 H35 2.5980 no .
N20 H37 2.5797 no .
C1 H9 2.8022 no .
C1 H14 2.7493 no .
C1 H23 3.3323 no .
C1 H24 2.9934 no .
C2 H2L 3.4975 no .
C2 H29 2.9246 no 3_575
C2 H33 2.9612 no .
C3 H13 2.9284 no 6_555
C3 H18 3.0470 no 6_555
C3 H19A 3.3080 no 6_555
C3 H28 3.1563 no 6_555
C4 H28 3.4946 no 6_555
C4 H29 3.0380 no 3_575
C5 H18 3.0677 no 6_555
C5 H24 3.1452 no .
C6 H9 2.9833 no .
C6 H33 2.9804 no .
C7 H13 3.0313 no 6_555
C7 H23 3.4455 no .
C8 H14 3.1034 no .
C9 H13 3.1410 no .
C9 H24 3.0656 no .
C10 H10A 3.2175 no .
C10 H10B 2.5266 no .
C10 H12 3.2485 no .
C11 H9 3.2419 no .
C11 H13 3.2417 no .
C12 H10 3.2484 no .
C12 H10A 2.5600 no .
C12 H10B 3.1769 no .
C13 H9 3.1428 no .
C14 H18 3.1401 no .
C14 H23 2.9281 no .
C15 H12A 3.2359 no .
C15 H12B 2.5470 no .
C15 H17 3.2494 no .
C16 H14 3.2454 no .
C16 H18 3.2536 no .
C17 H12A 2.6393 no .
C17 H12B 3.2124 no .
C17 H15 3.2510 no .
C17 H25 3.5991 no 6_545
C18 H14 3.1380 no .
C19 H23 3.1380 no .
C19 H28 3.2704 no .
C20 H16A 2.5017 no .
C20 H16B 3.1548 no .
C20 H22 3.2522 no .
C21 H19A 3.2486 no .
C21 H23 3.2501 no .
C22 H12 3.3456 no 6_555
C22 H16A 3.1147 no .
C22 H16B 2.5250 no .
C22 H20 3.2541 no .
C23 H19A 3.1380 no .
C24 H28 3.1428 no .
C25 H14A 2.5099 no .
C25 H14B 3.1941 no .
C25 H17 3.5366 no 6_555
C25 H27 3.2556 no .
C26 H24 3.2409 no .
C26 H28 3.2511 no .
C27 H14A 3.1347 no .
C27 H14B 2.5851 no .
C27 H25 3.2551 no .
C28 H19A 3.1019 no .
C28 H24 3.1404 no .
C29 H1L 3.2911 no 3_575
C29 H33 3.1502 no .
C30 H18A 3.2017 no .
C30 H18B 2.6394 no .
C30 H32 3.2646 no .
C31 H29 3.2574 no .
C31 H33 3.2481 no .
C32 H18A 2.5352 no .
C32 H18B 3.2399 no .
C32 H30 3.2614 no .
C33 H2L 3.0114 no .
C33 H29 3.1515 no .
C34 H38 3.1934 no .
C35 H19 3.1456 no .
C35 H37 3.2613 no .
C36 H34 3.2414 no .
C36 H38 3.2434 no .
C37 H19 3.1318 no .
C37 H35 3.2619 no .
C38 H34 3.1926 no .
H1L H29 2.9000 no 3_575
H2L H33 2.6831 no .
H9 H10 2.3034 no .
H9 H14 3.3857 no .
H9 H24 2.8806 no .
H10 H10A 3.5077 no .
H10 H10B 2.3948 no .
H10A H12 2.4161 no .
H10A H16B 2.9421 no 6_545
H10B H12 3.4723 no .
H12 H13 2.3029 no .
H12 H22 2.7910 no 6_545
H12A H14A 3.2812 no 6_545
H12A H15 3.5065 no .
H12A H17 2.5090 no .
H12B H15 2.4088 no .
H12B H17 3.5072 no .
H14 H15 2.2994 no .
H14 H23 2.9670 no .
H14A H25 2.3997 no .
H14A H27 3.4306 no .
H14B H25 3.4724 no .
H14B H27 2.4643 no .
H16A H20 2.4100 no .
H16A H22 3.4092 no .
H16B H20 3.4551 no .
H16B H22 2.4078 no .
H17 H18 2.3015 no .
H17 H25 2.8236 no 6_545
H18A H30 3.4988 no .
H18A H32 2.4055 no .
H18B H30 2.5097 no .
H18B H32 3.5151 no .
H19 H34 2.2550 no .
H19 H38 2.2381 no .
H19A H20 2.3065 no .
H19A H28 2.5171 no .
H22 H23 2.2943 no .
H24 H25 2.2909 no .
H27 H28 2.3069 no .
H29 H30 2.2861 no .
H32 H33 2.2934 no .
H34 H35 2.3170 no .
H37 H38 2.3067 no .
Mn2 H12B 3.4631 no 5_455
Mn2 H12B 3.4631 no 7_565
O1L H12B 2.3874 no 7_565
O1L H15 2.7706 no 7_565
O1L H16A 3.5194 no 8_464
O1L H20 3.2526 no 8_464
O1Z H10B 3.1854 no .
O1Z H18A 2.0362 no .
O1Z H18B 3.4453 no .
O1Z H19 3.1385 no .
O1Z H27 2.6106 no 2_555
O1Z H30 2.9891 no 7_465
O1Z H32 2.8970 no .
O1Z H34 3.1427 no .
O2Z H10 2.8012 no .
O2Z H32 2.8185 no .
O2Z H34 2.9253 no 3_565
O3Z H10 3.4922 no 3_565
O3Z H10A 3.5158 no 3_565
O3Z H10B 3.1309 no 3_565
O3Z H34 2.6604 no .
O3Z H35 2.7872 no .
O3Z2 H10A 3.5011 no 3_565
O3Z2 H10B 3.3582 no 3_565
O3Z2 H16A 2.8582 no 8_464
O3Z2 H16B 3.2447 no 8_464
O4Z H1L 2.9418 no .
O4Z H2L 1.9646 no .
O4Z H16A 2.1580 no 8_464
O4Z H16B 3.4437 no 8_464
O4Z H20 3.3404 no 8_464
O4Z H33 2.8256 no .
O5Z H1L 2.0623 no .
O5Z H2L 2.9354 no .
O5Z H15 3.1274 no 7_565
O5Z H19 1.9465 no 5_555
O5Z H29 3.2323 no 3_575
O5Z H38 3.3070 no 5_555
O5Z2 H1L 2.2437 no .
O5Z2 H2L 3.4719 no .
O5Z2 H18A 3.4232 no 5_555
O5Z2 H19 1.5318 no 5_555
O5Z2 H29 2.4412 no 3_575
O5Z2 H30 3.4185 no 3_575
O5Z2 H38 2.4248 no 5_555
N2 H12A 3.0111 no 5_455
N2 H12B 2.7447 no 5_455
N4 H10A 3.2789 no 5_555
N4 H10B 2.7938 no 5_555
N5 H12A 2.3795 no 5_455
N5 H14A 2.2452 no 2_555
N5 H17 2.9519 no 5_455
N5 H25 2.9547 no 2_555
N6 H14A 3.0754 no 2_555
N6 H14B 2.6151 no 2_555
N7 H10A 2.1586 no 5_555
N7 H12 3.1214 no 5_555
N7 H16B 2.3601 no 2_655
N7 H22 2.8130 no 2_655
N8 H16A 3.1397 no 2_655
N8 H16B 3.2937 no 2_655
N9 H35 3.5906 no 3_565
N12 H1L 3.4003 no 7_565
N12 H38 3.1178 no 3_565
N14 H10 3.1081 no 2_555
N14 H32 3.3666 no 2_555
N14 H33 3.4242 no 2_555
N14 H37 3.3506 no 8_565
N16 H15 3.2643 no 2_655
N16 H35 3.4517 no 8_565
N17 H20 3.0912 no 8_464
N18 H18B 2.9871 no 7_465
N18 H30 3.1702 no 7_465
N19 H18A 2.9938 no .
N19 H18B 3.3298 no .
N20 H13 3.3414 no 3_565
N20 H23 3.5675 no 8_464
C2 H12A 3.0892 no 5_455
C2 H12B 3.3473 no 5_455
C4 H10A 3.3139 no 5_555
C4 H10B 3.3247 no 5_555
C5 H12A 2.6961 no 5_455
C5 H14A 2.6421 no 2_555
C6 H14A 3.1138 no 2_555
C6 H14B 3.1594 no 2_555
C7 H10A 2.6215 no 5_555
C7 H16B 2.7742 no 2_655
C8 H16B 3.3204 no 2_655
C10 H34 3.5359 no 3_565
C10 H35 3.4413 no 3_565
C11 H35 3.0803 no 3_565
C12 H12 3.1658 no 2_555
C12 H35 2.9275 no 3_565
C13 H35 3.2012 no 3_565
C14 H38 3.5445 no 3_565
C15 H1L 3.2937 no 7_565
C15 H38 3.0257 no 3_565
C16 H38 2.8033 no 3_565
C17 H17 2.9590 no 2_655
C17 H37 3.0759 no 3_565
C17 H38 3.1835 no 3_565
C18 H17 3.5473 no 2_655
C18 H37 3.2446 no 3_565
C19 H12B 3.4223 no 2_655
C20 H2L 3.5326 no 8_565
C20 H12B 3.2868 no 2_655
C21 H15 3.2777 no 2_655
C21 H35 3.4151 no 8_565
C22 H22 3.1999 no 2_655
C23 H22 3.4949 no 2_655
C24 H37 3.0785 no 8_565
C25 H25 3.1782 no 2_555
C25 H37 2.6795 no 8_565
C26 H10 3.1364 no 2_555
C26 H37 2.8823 no 8_565
C27 H10 3.1747 no 2_555
C27 H10B 2.9347 no 2_555
C27 H30 2.9673 no 8_565
C27 H37 3.4423 no 8_565
C28 H10B 3.0823 no 2_555
C28 H30 3.1028 no 8_565
C29 H19A 3.2322 no 8_464
C29 H20 3.1897 no 8_464
C30 H18A 3.2884 no 7_465
C30 H18B 3.0255 no 7_465
C30 H19A 3.2385 no 8_464
C30 H20 3.2725 no 8_464
C30 H27 3.3873 no 8_464
C30 H28 3.3467 no 8_464
C31 H18B 2.8938 no 7_465
C31 H20 3.1950 no 8_464
C32 H14B 2.8468 no 2_555
C32 H18B 3.5916 no 7_465
C32 H20 3.0575 no 8_464
C33 H14B 3.0317 no 2_555
C33 H20 2.9946 no 8_464
C34 H18A 3.0785 no .
C35 H18A 3.5399 no .
C37 H18B 3.3011 no .
C38 H18A 3.3703 no .
C38 H18B 3.0645 no .
H1L O4Z 2.9418 no .
H1L O5Z 2.0623 no .
H1L O5Z2 2.2437 no .
H1L N12 3.4003 no 7_565
H1L C15 3.2937 no 7_565
H1L H12B 2.7209 no 7_565
H1L H15 2.6262 no 7_565
H1L H19 3.3473 no 5_555
H1L H38 3.3267 no 5_555
H2L O4Z 1.9646 no .
H2L O5Z 2.9354 no .
H2L O5Z2 3.4719 no .
H2L C20 3.5326 no 8_464
H2L H12B 2.9352 no 7_565
H2L H15 2.8233 no 7_565
H2L H16A 2.8783 no 8_464
H2L H20 2.9193 no 8_464
H9 H14A 3.5427 no 2_555
H10 O2Z 2.8012 no .
H10 O3Z 3.4922 no 3_565
H10 N14 3.1081 no 2_555
H10 C26 3.1364 no 2_555
H10 C27 3.1747 no 2_555
H10 H14A 3.2337 no 2_555
H10 H14B 2.7950 no 2_555
H10 H27 3.0579 no 2_555
H10A O3Z 3.5158 no 3_565
H10A O3Z2 3.5011 no 3_565
H10A N4 3.2789 no 5_445
H10A N7 2.1586 no 5_445
H10A C4 3.3139 no 5_445
H10A C7 2.6215 no 5_445
H10A H12 3.5163 no 2_555
H10A H13 3.2095 no 2_555
H10B O1Z 3.1854 no .
H10B O3Z 3.1309 no 3_565
H10B O3Z2 3.3582 no 3_565
H10B N4 2.7938 no 5_445
H10B C4 3.3247 no 5_445
H10B C27 2.9347 no 2_555
H10B C28 3.0823 no 2_555
H10B H27 2.7805 no 2_555
H10B H28 3.0110 no 2_555
H12 N7 3.1214 no 5_445
H12 C12 3.1658 no 2_555
H12 H10A 3.5163 no 2_555
H12 H12 2.5387 no 2_555
H12 H35 3.2122 no 3_565
H12A N2 3.0111 no 5_545
H12A N5 2.3795 no 5_545
H12A C2 3.0892 no 5_545
H12A C5 2.6961 no 5_545
H12A H18 3.1085 no 2_655
H12A H38 3.5661 no 3_565
H12B Mn2 3.4631 no 5_545
H12B O1L 2.3874 no 7_565
H12B N2 2.7447 no 5_545
H12B C2 3.3473 no 5_545
H12B C19 3.4223 no 2_655
H12B C20 3.2868 no 2_655
H12B H1L 2.7209 no 7_565
H12B H2L 2.9352 no 7_565
H12B H19A 3.4869 no 2_655
H12B H20 3.3131 no 2_655
H12B H38 3.3500 no 3_565
H13 N20 3.3414 no 3_565
H13 H10A 3.2095 no 2_555
H14A N5 2.2452 no 2_555
H14A N6 3.0754 no 2_555
H14A C5 2.6421 no 2_555
H14A C6 3.1138 no 2_555
H14A H9 3.5427 no 2_555
H14A H10 3.2337 no 2_555
H14A H24 3.5085 no 2_555
H14A H33 3.5888 no 2_555
H14B N6 2.6151 no 2_555
H14B C6 3.1594 no 2_555
H14B C32 2.8468 no 2_555
H14B C33 3.0317 no 2_555
H14B H10 2.7950 no 2_555
H14B H32 2.5157 no 2_555
H14B H33 2.8301 no 2_555
H15 O1L 2.7706 no 7_565
H15 O5Z 3.1274 no 7_565
H15 N16 3.2643 no 2_655
H15 C21 3.2777 no 2_655
H15 H1L 2.6262 no 7_565
H15 H2L 2.8233 no 7_565
H15 H16A 2.9033 no 2_655
H15 H16B 3.1900 no 2_655
H15 H38 3.3487 no 3_565
H16A O1L 3.5194 no 8_565
H16A O3Z2 2.8582 no 8_565
H16A O4Z 2.1580 no 8_565
H16A N8 3.1397 no 2_655
H16A H2L 2.8783 no 8_565
H16A H15 2.9033 no 2_655
H16B O3Z2 3.2447 no 8_565
H16B O4Z 3.4437 no 8_565
H16B N7 2.3601 no 2_655
H16B N8 3.2937 no 2_655
H16B C7 2.7742 no 2_655
H16B C8 3.3204 no 2_655
H16B H15 3.1900 no 2_655
H17 N5 2.9519 no 5_545
H17 C17 2.9590 no 2_655
H17 C18 3.5473 no 2_655
H17 H17 2.3016 no 2_655
H17 H18 3.3907 no 2_655
H17 H37 3.0777 no 3_565
H17 H38 3.5694 no 3_565
H18 H12A 3.1085 no 2_655
H18 H17 3.3907 no 2_655
H18 H37 3.3665 no 3_565
H18A O1Z 2.0362 no .
H18A O5Z2 3.4232 no 5_445
H18A N19 2.9938 no .
H18A C30 3.2884 no 7_465
H18A C34 3.0785 no .
H18A C35 3.5399 no .
H18A C38 3.3703 no .
H18A H18B 3.3309 no 7_465
H18A H19 3.1935 no .
H18A H27 3.3827 no 2_555
H18A H30 2.9053 no 7_465
H18A H34 3.3462 no .
H18B O1Z 3.4453 no .
H18B N18 2.9871 no 7_465
H18B N19 3.3298 no .
H18B C30 3.0255 no 7_465
H18B C31 2.8938 no 7_465
H18B C32 3.5916 no 7_465
H18B C37 3.3011 no .
H18B C38 3.0645 no .
H18B H18A 3.3309 no 7_465
H18B H18B 2.9194 no 7_465
H18B H27 3.3115 no 8_464
H18B H30 3.0723 no 7_465
H18B H38 3.2555 no .
H19 O1Z 3.1385 no .
H19 O5Z 1.9465 no 5_445
H19 O5Z2 1.5318 no 5_445
H19 H1L 3.3473 no 5_445
H19 H18A 3.1935 no .
H19A C29 3.2322 no 8_565
H19A C30 3.2385 no 8_565
H19A H12B 3.4869 no 2_655
H19A H29 3.2384 no 8_565
H19A H30 3.2907 no 8_565
H20 O1L 3.2526 no 8_565
H20 O4Z 3.3404 no 8_565
H20 N17 3.0912 no 8_565
H20 C29 3.1897 no 8_565
H20 C30 3.2725 no 8_565
H20 C31 3.1950 no 8_565
H20 C32 3.0575 no 8_565
H20 C33 2.9946 no 8_565
H20 H2L 2.9193 no 8_565
H20 H12B 3.3131 no 2_655
H20 H32 3.5434 no 8_565
H20 H33 3.4532 no 8_565
H22 N7 2.8130 no 2_655
H22 C22 3.1999 no 2_655
H22 C23 3.4949 no 2_655
H22 H22 2.4438 no 2_655
H22 H23 3.0230 no 2_655
H23 N20 3.5675 no 8_565
H23 H22 3.0230 no 2_655
H24 H14A 3.5085 no 2_555
H24 H25 3.4443 no 2_555
H24 H37 3.4869 no 8_565
H25 N5 2.9547 no 2_555
H25 C25 3.1782 no 2_555
H25 H24 3.4443 no 2_555
H25 H25 2.4146 no 2_555
H25 H37 2.8907 no 8_565
H27 O1Z 2.6106 no 2_555
H27 C30 3.3873 no 8_565
H27 H10 3.0579 no 2_555
H27 H10B 2.7805 no 2_555
H27 H18A 3.3827 no 2_555
H27 H18B 3.3115 no 8_565
H27 H30 2.4492 no 8_565
H27 H32 3.3176 no 2_555
H28 C30 3.3467 no 8_565
H28 H10B 3.0110 no 2_555
H28 H29 3.5185 no 8_565
H28 H30 2.6924 no 8_565
H29 O5Z 3.2323 no 3_575
H29 O5Z2 2.4412 no 3_575
H29 H19A 3.2384 no 8_464
H29 H28 3.5185 no 8_464
H30 O1Z 2.9891 no 7_465
H30 O5Z2 3.4185 no 3_575
H30 N18 3.1702 no 7_465
H30 C27 2.9673 no 8_464
H30 C28 3.1028 no 8_464
H30 H18A 2.9053 no 7_465
H30 H18B 3.0723 no 7_465
H30 H19A 3.2907 no 8_464
H30 H27 2.4492 no 8_464
H30 H28 2.6924 no 8_464
H32 O1Z 2.8970 no .
H32 O2Z 2.8185 no .
H32 N14 3.3666 no 2_555
H32 H14B 2.5157 no 2_555
H32 H20 3.5434 no 8_464
H32 H27 3.3176 no 2_555
H33 O4Z 2.8256 no .
H33 N14 3.4242 no 2_555
H33 H14A 3.5888 no 2_555
H33 H14B 2.8301 no 2_555
H33 H20 3.4532 no 8_464
H34 O1Z 3.1427 no .
H34 O2Z 2.9253 no 3_565
H34 O3Z 2.6604 no .
H34 C10 3.5359 no 3_565
H34 H18A 3.3462 no .
H35 O3Z 2.7872 no .
H35 N9 3.5906 no 3_565
H35 N16 3.4517 no 8_464
H35 C10 3.4413 no 3_565
H35 C11 3.0803 no 3_565
H35 C12 2.9275 no 3_565
H35 C13 3.2012 no 3_565
H35 C21 3.4151 no 8_464
H35 H12 3.2122 no 3_565
H37 N14 3.3506 no 8_464
H37 C17 3.0759 no 3_565
H37 C18 3.2446 no 3_565
H37 C24 3.0785 no 8_464
H37 C25 2.6795 no 8_464
H37 C26 2.8823 no 8_464
H37 C27 3.4423 no 8_464
H37 H17 3.0777 no 3_565
H37 H18 3.3665 no 3_565
H37 H24 3.4869 no 8_464
H37 H25 2.8907 no 8_464
H38 O5Z 3.3070 no 5_445
H38 O5Z2 2.4248 no 5_445
H38 N12 3.1178 no 3_565
H38 C14 3.5445 no 3_565
H38 C15 3.0257 no 3_565
H38 C16 2.8033 no 3_565
H38 C17 3.1835 no 3_565
H38 H1L 3.3267 no 5_445
H38 H12A 3.5661 no 3_565
H38 H12B 3.3500 no 3_565
H38 H15 3.3487 no 3_565
H38 H17 3.5694 no 3_565
H38 H18B 3.2555 no .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1L H1L O5Z . 2.875(4) 0.845 2.062 161.1 no
O1L H2L O4Z . 2.812(4) 0.860 1.965 168.0 no
N10 H10A N7 5_445 3.070(4) 0.912 2.159 177.1 no
N14 H14A N5 2_555 3.093(4) 0.896 2.245 157.7 no
N16 H16A O4Z 8_565 3.037(4) 0.907 2.158 163.1 no
N18 H18A O1Z . 2.907(4) 0.886 2.036 167.1 no
N19 H19 O5Z 5_445 2.797(5) 0.880 1.946 162.1 no
N19 H19 O5Z2 5_445 2.22(3) 0.880 1.532 132.6 no
