#------------------------------------------------------------------------------
#$Date: 2021-10-01 02:05:21 +0300 (Fri, 01 Oct 2021) $
#$Revision: 269410 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708482.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_7708482
loop_
_publ_author_name
'Li, Yongfei'
'Sun, Xiao'
'Chen, Peiqiong'
'Liu, Hou-Ting'
'Li, Jing'
'Liu, Dan'
'Li, Dacheng'
'Dou, Jianmin'
'Tian, Haiquan'
_publ_section_title
;
 Modulating the relaxation dynamics of the Na2Mn3 system via an auxiliary
 anion change
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT01237A
_journal_year                    2021
_chemical_formula_sum            'C41.5 H34.5 Mn3 N16.5 Na2 O12.5'
_chemical_formula_weight         1175.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-06 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                113.084(4)
_cell_angle_beta                 94.696(3)
_cell_angle_gamma                96.905(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0857(4)
_cell_length_b                   16.1733(6)
_cell_length_c                   17.0208(8)
_cell_measurement_reflns_used    6179
_cell_measurement_temperature    142(9)
_cell_measurement_theta_max      70.2560
_cell_measurement_theta_min      3.6990
_cell_volume                     3007.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      142(9)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20357
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.249
_diffrn_reflns_theta_max         67.249
_diffrn_reflns_theta_min         2.851
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.691
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         10778
_refine_ls_number_restraints     2671
_refine_ls_restrained_S_all      0.641
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8281
_reflns_number_total             10778
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01237a2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C41.50 H34.50 Mn3 N16.50 Na2 O12.50'
_cod_database_code               7708482
_shelx_shelxl_version_number     2018/3
_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   0.626
_shelx_estimated_absorpt_t_max   0.656
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Mn1 Mn 0.36072(4) 0.38594(3) 0.09695(3) 0.02822(15) Uani 1 1 d . U . . .
Mn2 Mn 0.08156(4) 0.30891(3) 0.08378(3) 0.02802(14) Uani 1 1 d . U . . .
Mn3 Mn 0.27356(4) 0.25159(3) 0.17961(3) 0.02906(15) Uani 1 1 d . U . . .
Na1 Na 0.22260(11) 0.47545(9) 0.27763(8) 0.0374(3) Uani 1 1 d . U . . .
Na2 Na 0.25564(12) 0.14282(9) -0.06554(8) 0.0383(3) Uani 1 1 d . U . . .
O1 O 0.08978(19) 0.20830(16) -0.02348(14) 0.0335(5) Uani 1 1 d . U . . .
O2 O 0.04928(19) 0.39579(16) 0.18853(15) 0.0343(5) Uani 1 1 d . U . . .
O3 O 0.0524(2) 0.5273(2) 0.33952(17) 0.0505(7) Uani 1 1 d . U . . .
O4 O 0.38249(18) 0.28064(15) -0.00292(14) 0.0318(5) Uani 1 1 d . U . . .
O5 O 0.36360(19) 0.49682(15) 0.19368(15) 0.0360(5) Uani 1 1 d . U . . .
O6 O 0.3118(2) 0.63755(18) 0.31885(18) 0.0508(7) Uani 1 1 d . U . . .
O7 O 0.27987(19) 0.14650(15) 0.07528(14) 0.0327(5) Uani 1 1 d . U . . .
O8 O 0.2714(2) 0.34172(16) 0.29104(14) 0.0363(5) Uani 1 1 d . U . . .
O9 O 0.3056(2) 0.49889(18) 0.42239(16) 0.0490(6) Uani 1 1 d . U . . .
O10 O 0.23461(17) 0.32791(14) 0.12505(14) 0.0286(4) Uani 1 1 d . U . . .
O11 O 0.08981(19) 0.40590(17) 0.02811(16) 0.0400(5) Uani 1 1 d . U . . .
O12 O 0.26875(19) 0.42634(17) 0.00952(17) 0.0399(5) Uani 1 1 d . U . . .
C1 C 0.0789(5) 0.0109(4) -0.2591(3) 0.0872(18) Uani 1 1 d . U . . .
H1 H 0.145228 -0.007435 -0.278613 0.105 Uiso 1 1 calc R U . . .
C2 C -0.0224(5) -0.0288(5) -0.3132(4) 0.105(2) Uani 1 1 d . U . . .
H2 H -0.022015 -0.073304 -0.368072 0.126 Uiso 1 1 calc R U . . .
C3 C -0.1151(4) 0.0577(4) -0.2106(3) 0.0776(16) Uani 1 1 d . U . . .
H3 H -0.181497 0.075537 -0.190875 0.093 Uiso 1 1 calc R U . . .
C4 C -0.0134(3) 0.0982(3) -0.1562(2) 0.0484(9) Uani 1 1 d . U . . .
C5 C -0.0101(3) 0.1719(2) -0.0696(2) 0.0394(8) Uani 1 1 d . U . . .
C6 C -0.1628(3) 0.3017(2) 0.0734(2) 0.0351(7) Uani 1 1 d . U . . .
H6 H -0.234821 0.276129 0.043331 0.042 Uiso 1 1 calc R U . . .
C7 C -0.1530(3) 0.3762(2) 0.1564(2) 0.0340(7) Uani 1 1 d . U . . .
C8 C -0.2532(3) 0.4072(3) 0.1835(2) 0.0390(8) Uani 1 1 d . U . . .
H8 H -0.321728 0.377261 0.149144 0.047 Uiso 1 1 calc R U . . .
C9 C -0.2512(3) 0.4801(3) 0.2591(3) 0.0464(9) Uani 1 1 d . U . . .
H9 H -0.317568 0.501710 0.274754 0.056 Uiso 1 1 calc R U . . .
C10 C -0.1495(3) 0.5227(3) 0.3134(3) 0.0480(9) Uani 1 1 d . U . . .
H10 H -0.148157 0.571801 0.365728 0.058 Uiso 1 1 calc R U . . .
C11 C -0.0506(3) 0.4914(3) 0.2890(2) 0.0423(8) Uani 1 1 d . U . . .
C12 C -0.0506(3) 0.4189(2) 0.2089(2) 0.0339(7) Uani 1 1 d . U . . .
C13 C 0.0502(4) 0.5840(4) 0.4289(3) 0.0695(14) Uani 1 1 d . U . . .
H13A H 0.024250 0.639260 0.433503 0.104 Uiso 1 1 calc R U . . .
H13B H 0.124666 0.598330 0.460264 0.104 Uiso 1 1 calc R U . . .
H13C H 0.000309 0.552050 0.452665 0.104 Uiso 1 1 calc R U . . .
C14 C 0.4532(4) 0.0833(3) -0.2193(3) 0.0558(10) Uani 1 1 d . U . . .
H14 H 0.401326 0.030481 -0.250369 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5568(5) 0.0926(3) -0.2474(3) 0.0625(12) Uani 1 1 d . U . . .
H15 H 0.571900 0.045992 -0.296534 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6076(4) 0.2306(3) -0.1367(2) 0.0490(9) Uani 1 1 d . U . . .
H16 H 0.659858 0.283195 -0.105789 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5040(3) 0.2219(3) -0.1086(2) 0.0406(8) Uani 1 1 d . U . . .
C18 C 0.4756(3) 0.2960(2) -0.0316(2) 0.0327(7) Uani 1 1 d . U . . .
C19 C 0.5622(3) 0.5155(2) 0.1104(2) 0.0352(7) Uani 1 1 d . U . . .
H19 H 0.627222 0.528611 0.088892 0.042 Uiso 1 1 calc R U . . .
C20 C 0.5334(3) 0.5859(2) 0.1836(2) 0.0343(7) Uani 1 1 d . U . . .
C21 C 0.6073(3) 0.6704(2) 0.2198(3) 0.0439(8) Uani 1 1 d . U . . .
H21 H 0.671936 0.677863 0.195526 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5847(3) 0.7416(3) 0.2902(3) 0.0480(9) Uani 1 1 d . U . . .
H22 H 0.635496 0.795959 0.314723 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4865(4) 0.7324(3) 0.3247(2) 0.0467(9) Uani 1 1 d . U . . .
H23 H 0.470556 0.781269 0.371636 0.056 Uiso 1 1 calc R U . . .
C24 C 0.4118(3) 0.6509(2) 0.2898(2) 0.0404(8) Uani 1 1 d . U . . .
C25 C 0.4351(3) 0.5749(2) 0.2206(2) 0.0360(7) Uani 1 1 d . U . . .
C26 C 0.2720(5) 0.7194(3) 0.3734(4) 0.0832(17) Uani 1 1 d . U . . .
H26A H 0.323277 0.750157 0.426075 0.125 Uiso 1 1 calc R U . . .
H26B H 0.198729 0.703142 0.386177 0.125 Uiso 1 1 calc R U . . .
H26C H 0.267664 0.759006 0.343840 0.125 Uiso 1 1 calc R U . . .
C27 C 0.3319(4) -0.0759(3) -0.1254(3) 0.0506(9) Uani 1 1 d . U . . .
H27 H 0.318613 -0.079349 -0.181281 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3727(4) -0.1468(3) -0.1130(3) 0.0486(9) Uani 1 1 d . U . . .
H28 H 0.387179 -0.195811 -0.160442 0.058 Uiso 1 1 calc R U . . .
C29 C 0.3704(3) -0.0741(2) 0.0300(3) 0.0448(8) Uani 1 1 d . U . . .
H29 H 0.382128 -0.071192 0.085739 0.054 Uiso 1 1 calc R U . . .
C30 C 0.3313(3) -0.0018(2) 0.0178(2) 0.0367(7) Uani 1 1 d . U . . .
C31 C 0.3122(3) 0.0797(2) 0.0917(2) 0.0335(7) Uani 1 1 d . U . . .
C32 C 0.3261(3) 0.1778(3) 0.3092(2) 0.0442(8) Uani 1 1 d . U . . .
H32 H 0.338905 0.128479 0.321831 0.053 Uiso 1 1 calc R U . . .
C33 C 0.3213(3) 0.2626(3) 0.3800(2) 0.0459(8) Uani 1 1 d . U . . .
C34 C 0.3455(4) 0.2682(3) 0.4646(3) 0.0595(11) Uani 1 1 d . U . . .
H34 H 0.356363 0.216096 0.473061 0.071 Uiso 1 1 calc R U . . .
C35 C 0.3531(4) 0.3495(3) 0.5346(3) 0.0632(12) Uani 1 1 d . U . . .
H35 H 0.367236 0.351941 0.590060 0.076 Uiso 1 1 calc R U . . .
C36 C 0.3397(4) 0.4282(3) 0.5227(2) 0.0549(10) Uani 1 1 d . U . . .
H36 H 0.346488 0.483492 0.570253 0.066 Uiso 1 1 calc R U . . .
C37 C 0.3163(3) 0.4243(3) 0.4403(2) 0.0442(8) Uani 1 1 d . U . . .
C38 C 0.3013(3) 0.3405(3) 0.3676(2) 0.0384(7) Uani 1 1 d . U . . .
C39 C 0.3512(5) 0.5861(3) 0.4903(3) 0.0668(13) Uani 1 1 d . U . . .
H39A H 0.308317 0.597341 0.537397 0.100 Uiso 1 1 calc R U . . .
H39B H 0.347740 0.632802 0.469047 0.100 Uiso 1 1 calc R U . . .
H39C H 0.428197 0.586572 0.509826 0.100 Uiso 1 1 calc R U . . .
C40 C 0.1485(5) 0.4965(5) -0.0464(5) 0.095(2) Uani 1 1 d . U . . .
H40A H 0.214863 0.540310 -0.036708 0.142 Uiso 1 1 calc R U . . .
H40B H 0.087379 0.527808 -0.025278 0.142 Uiso 1 1 calc R U . . .
H40C H 0.129237 0.459487 -0.107045 0.142 Uiso 1 1 calc R U . . .
C41 C 0.1706(3) 0.4371(3) 0.0005(3) 0.0413(8) Uani 1 1 d . U . . .
O13 O 0.0771(16) 0.2029(9) 0.1518(9) 0.030(2) Uani 0.5 1 d D U P A 1
C42 C 0.0212(16) 0.1104(9) 0.1059(11) 0.059(4) Uani 0.5 1 d D U P A 1
H42A H 0.063761 0.078229 0.061697 0.089 Uiso 0.5 1 calc R U P A 1
H42B H -0.052689 0.109764 0.079987 0.089 Uiso 0.5 1 calc R U P A 1
H42C H 0.015096 0.081326 0.145220 0.089 Uiso 0.5 1 calc R U P A 1
N16 N 0.0387(12) 0.1335(10) 0.1249(8) 0.052(2) Uani 0.5 1 d . U P A 2
N17 N 0.085(2) 0.2159(13) 0.1658(12) 0.037(3) Uani 0.5 1 d . U P A 2
N18 N -0.0024(10) 0.0529(7) 0.0737(8) 0.098(3) Uani 0.5 1 d . U P A 2
N1 N 0.0833(3) 0.0741(3) -0.1806(2) 0.0560(9) Uani 1 1 d . U . . .
N2 N -0.1197(4) -0.0053(4) -0.2893(3) 0.1049(19) Uani 1 1 d . U . . .
N3 N -0.1036(2) 0.1961(2) -0.04430(18) 0.0382(6) Uani 1 1 d . U . . .
N4 N -0.0796(2) 0.26772(19) 0.03759(17) 0.0317(6) Uani 1 1 d . U . . .
N5 N 0.4253(3) 0.1474(2) -0.14925(19) 0.0436(7) Uani 1 1 d . U . . .
N6 N 0.6350(3) 0.1662(3) -0.2063(2) 0.0581(9) Uani 1 1 d . U . . .
N7 N 0.5464(2) 0.3728(2) 0.00131(18) 0.0360(6) Uani 1 1 d . U . . .
N8 N 0.5035(2) 0.43385(19) 0.07148(17) 0.0312(6) Uani 1 1 d . U . . .
N9 N 0.3111(3) -0.0030(2) -0.0609(2) 0.0423(7) Uani 1 1 d . U . . .
N10 N 0.3918(3) -0.1468(2) -0.0344(2) 0.0521(8) Uani 1 1 d . U . . .
N11 N 0.3304(3) 0.0809(2) 0.16884(19) 0.0396(7) Uani 1 1 d . U . . .
N12 N 0.3139(2) 0.1658(2) 0.22919(18) 0.0361(6) Uani 1 1 d . U . . .
N13 N 0.4494(2) 0.3151(2) 0.17784(18) 0.0351(6) Uani 1 1 d . U . . .
N14 N 0.5082(3) 0.3374(2) 0.2445(2) 0.0447(7) Uani 1 1 d . U . . .
N15 N 0.5663(3) 0.3546(3) 0.3079(3) 0.0761(13) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
_geom_angle_publ_flag
O10 Mn1 O5 92.29(10) . . ?
O10 Mn1 O4 96.69(9) . . ?
O5 Mn1 O4 170.66(10) . . ?
O10 Mn1 N8 171.75(10) . . ?
O5 Mn1 N8 91.02(11) . . ?
O4 Mn1 N8 79.75(10) . . ?
O10 Mn1 O12 96.41(9) . . ?
O5 Mn1 O12 94.28(10) . . ?
O4 Mn1 O12 87.29(10) . . ?
N8 Mn1 O12 90.88(10) . . ?
O10 Mn1 N13 78.90(9) . . ?
O5 Mn1 N13 94.51(10) . . ?
O4 Mn1 N13 84.73(9) . . ?
N8 Mn1 N13 93.31(10) . . ?
O12 Mn1 N13 170.18(10) . . ?
O10 Mn2 O2 93.00(10) . . ?
O10 Mn2 O1 94.80(9) . . ?
O2 Mn2 O1 170.08(10) . . ?
O10 Mn2 N4 170.47(11) . . ?
O2 Mn2 N4 91.87(11) . . ?
O1 Mn2 N4 79.56(10) . . ?
O10 Mn2 O11 97.70(9) . . ?
O2 Mn2 O11 91.24(10) . . ?
O1 Mn2 O11 93.79(10) . . ?
N4 Mn2 O11 90.37(10) . . ?
O10 Mn2 O13 80.7(4) . . ?
O2 Mn2 O13 87.4(3) . . ?
O1 Mn2 O13 87.8(3) . . ?
N4 Mn2 O13 91.4(4) . . ?
O11 Mn2 O13 177.8(3) . . ?
O10 Mn2 N17 77.6(6) . . ?
O2 Mn2 N17 82.5(5) . . ?
O1 Mn2 N17 93.2(4) . . ?
N4 Mn2 N17 94.9(5) . . ?
O11 Mn2 N17 171.9(3) . . ?
O8 Mn3 O10 92.88(10) . . ?
O8 Mn3 O7 170.56(10) . . ?
O10 Mn3 O7 96.52(9) . . ?
O8 Mn3 N12 90.75(11) . . ?
O10 Mn3 N12 176.37(11) . . ?
O7 Mn3 N12 79.86(10) . . ?
O8 Mn3 N17 88.8(4) . . ?
O10 Mn3 N17 81.8(7) . . ?
O7 Mn3 N17 91.6(4) . . ?
N12 Mn3 N17 98.1(7) . . ?
O8 Mn3 N13 90.84(11) . . ?
O10 Mn3 N13 82.09(9) . . ?
O7 Mn3 N13 91.33(10) . . ?
N12 Mn3 N13 98.04(11) . . ?
N17 Mn3 N13 163.9(7) . . ?
O8 Mn3 O13 94.5(3) . . ?
O10 Mn3 O13 81.8(5) . . ?
O7 Mn3 O13 86.0(3) . . ?
N12 Mn3 O13 97.7(5) . . ?
N13 Mn3 O13 163.3(5) . . ?
O2 Na1 O5 111.13(9) . . ?
O2 Na1 O8 93.08(9) . . ?
O5 Na1 O8 98.60(9) . . ?
O2 Na1 O9 134.24(11) . . ?
O5 Na1 O9 111.55(10) . . ?
O8 Na1 O9 64.95(9) . . ?
O2 Na1 O3 65.05(9) . . ?
O5 Na1 O3 145.43(11) . . ?
O8 Na1 O3 115.71(11) . . ?
O9 Na1 O3 88.06(10) . . ?
O2 Na1 O6 128.47(11) . . ?
O5 Na1 O6 64.68(9) . . ?
O8 Na1 O6 138.11(11) . . ?
O9 Na1 O6 85.08(10) . . ?
O3 Na1 O6 90.27(10) . . ?
O2 Na1 O10 63.29(7) . . ?
O5 Na1 O10 63.08(7) . . ?
O8 Na1 O10 63.34(7) . . ?
O9 Na1 O10 125.98(9) . . ?
O3 Na1 O10 128.12(9) . . ?
O6 Na1 O10 126.11(9) . . ?
O4 Na2 O7 83.79(9) . . ?
O4 Na2 O1 96.00(9) . . ?
O7 Na2 O1 84.64(9) . . ?
O4 Na2 N1 137.34(12) . . ?
O7 Na2 N1 128.75(12) . . ?
O1 Na2 N1 65.73(10) . . ?
O4 Na2 N9 120.48(11) . . ?
O7 Na2 N9 66.57(9) . . ?
O1 Na2 N9 128.51(11) . . ?
N1 Na2 N9 99.63(12) . . ?
O4 Na2 N5 66.43(9) . . ?
O7 Na2 N5 121.66(10) . . ?
O1 Na2 N5 144.16(10) . . ?
N1 Na2 N5 105.32(12) . . ?
N9 Na2 N5 86.49(11) . . ?
C5 O1 Mn2 111.9(2) . . ?
C5 O1 Na2 121.9(2) . . ?
Mn2 O1 Na2 125.85(11) . . ?
C12 O2 Mn2 128.3(2) . . ?
C12 O2 Na1 123.0(2) . . ?
Mn2 O2 Na1 108.26(10) . . ?
C11 O3 C13 115.9(3) . . ?
C11 O3 Na1 118.8(2) . . ?
C13 O3 Na1 124.8(2) . . ?
C18 O4 Mn1 111.7(2) . . ?
C18 O4 Na2 123.9(2) . . ?
Mn1 O4 Na2 124.40(11) . . ?
C25 O5 Mn1 129.5(2) . . ?
C25 O5 Na1 121.1(2) . . ?
Mn1 O5 Na1 109.17(11) . . ?
C24 O6 C26 115.9(3) . . ?
C24 O6 Na1 116.7(2) . . ?
C26 O6 Na1 127.4(3) . . ?
C31 O7 Mn3 112.0(2) . . ?
C31 O7 Na2 122.8(2) . . ?
Mn3 O7 Na2 124.78(11) . . ?
C38 O8 Mn3 129.0(2) . . ?
C38 O8 Na1 121.9(2) . . ?
Mn3 O8 Na1 108.77(10) . . ?
C37 O9 C39 116.1(3) . . ?
C37 O9 Na1 119.1(2) . . ?
C39 O9 Na1 124.7(3) . . ?
Mn2 O10 Mn1 130.53(12) . . ?
Mn2 O10 Mn3 114.44(11) . . ?
Mn1 O10 Mn3 112.80(10) . . ?
Mn2 O10 Na1 94.51(8) . . ?
Mn1 O10 Na1 95.27(9) . . ?
Mn3 O10 Na1 95.01(9) . . ?
C41 O11 Mn2 129.7(2) . . ?
C41 O12 Mn1 132.4(2) . . ?
N1 C1 C2 121.5(5) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
N2 C2 C1 122.2(5) . . ?
N2 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
N2 C3 C4 121.9(5) . . ?
N2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
N1 C4 C3 121.5(4) . . ?
N1 C4 C5 117.8(3) . . ?
C3 C4 C5 120.7(4) . . ?
N3 C5 O1 124.4(3) . . ?
N3 C5 C4 118.8(3) . . ?
O1 C5 C4 116.8(3) . . ?
N4 C6 C7 125.0(3) . . ?
N4 C6 H6 117.5 . . ?
C7 C6 H6 117.5 . . ?
C12 C7 C8 119.7(3) . . ?
C12 C7 C6 123.3(3) . . ?
C8 C7 C6 117.0(3) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
O3 C11 C10 123.6(3) . . ?
O3 C11 C12 115.5(3) . . ?
C10 C11 C12 120.9(3) . . ?
O2 C12 C7 124.4(3) . . ?
O2 C12 C11 117.1(3) . . ?
C7 C12 C11 118.5(3) . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C15 122.5(5) . . ?
N5 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
N6 C15 C14 122.0(4) . . ?
N6 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
N6 C16 C17 122.4(4) . . ?
N6 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
N5 C17 C16 122.0(3) . . ?
N5 C17 C18 117.2(3) . . ?
C16 C17 C18 120.8(4) . . ?
O4 C18 N7 124.9(3) . . ?
O4 C18 C17 118.2(3) . . ?
N7 C18 C17 116.9(3) . . ?
N8 C19 C20 124.4(3) . . ?
N8 C19 H19 117.8 . . ?
C20 C19 H19 117.8 . . ?
C25 C20 C21 119.4(3) . . ?
C25 C20 C19 123.0(3) . . ?
C21 C20 C19 117.6(3) . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
O6 C24 C23 123.6(3) . . ?
O6 C24 C25 115.1(3) . . ?
C23 C24 C25 121.2(4) . . ?
O5 C25 C24 118.3(3) . . ?
O5 C25 C20 123.7(3) . . ?
C24 C25 C20 118.0(3) . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N9 C27 C28 122.8(4) . . ?
N9 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
N10 C28 C27 121.6(3) . . ?
N10 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
N10 C29 C30 122.9(4) . . ?
N10 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
N9 C30 C29 121.1(3) . . ?
N9 C30 C31 117.6(3) . . ?
C29 C30 C31 121.3(3) . . ?
N11 C31 O7 124.4(3) . . ?
N11 C31 C30 118.0(3) . . ?
O7 C31 C30 117.6(3) . . ?
N12 C32 C33 124.1(3) . . ?
N12 C32 H32 117.9 . . ?
C33 C32 H32 117.9 . . ?
C38 C33 C34 119.6(4) . . ?
C38 C33 C32 122.2(3) . . ?
C34 C33 C32 118.1(4) . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
O9 C37 C36 124.0(4) . . ?
O9 C37 C38 115.1(3) . . ?
C36 C37 C38 120.9(4) . . ?
O8 C38 C33 124.5(3) . . ?
O8 C38 C37 117.1(3) . . ?
C33 C38 C37 118.4(3) . . ?
O9 C39 H39A 109.5 . . ?
O9 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O9 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O12 C41 O11 126.7(3) . . ?
O12 C41 C40 115.1(3) . . ?
O11 C41 C40 118.2(3) . . ?
C42 O13 Mn3 125.5(13) . . ?
C42 O13 Mn2 120.6(11) . . ?
Mn3 O13 Mn2 83.0(5) . . ?
O13 C42 H42A 109.5 . . ?
O13 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O13 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N18 N16 N17 170.7(18) . . ?
N16 N17 Mn3 119.2(17) . . ?
N16 N17 Mn2 115.0(14) . . ?
Mn3 N17 Mn2 85.1(8) . . ?
C1 N1 C4 116.8(4) . . ?
C1 N1 Na2 126.5(3) . . ?
C4 N1 Na2 116.3(3) . . ?
C3 N2 C2 116.2(5) . . ?
C5 N3 N4 108.7(3) . . ?
C6 N4 N3 117.8(3) . . ?
C6 N4 Mn2 126.9(2) . . ?
N3 N4 Mn2 115.3(2) . . ?
C14 N5 C17 115.2(4) . . ?
C14 N5 Na2 130.6(3) . . ?
C17 N5 Na2 113.6(2) . . ?
C15 N6 C16 115.9(4) . . ?
C18 N7 N8 108.1(3) . . ?
C19 N8 N7 116.3(3) . . ?
C19 N8 Mn1 128.1(2) . . ?
N7 N8 Mn1 115.6(2) . . ?
C27 N9 C30 116.0(3) . . ?
C27 N9 Na2 128.4(3) . . ?
C30 N9 Na2 115.3(2) . . ?
C29 N10 C28 115.5(3) . . ?
C31 N11 N12 108.5(3) . . ?
C32 N12 N11 116.6(3) . . ?
C32 N12 Mn3 128.3(3) . . ?
N11 N12 Mn3 115.0(2) . . ?
N14 N13 Mn3 112.4(2) . . ?
N14 N13 Mn1 138.1(3) . . ?
Mn3 N13 Mn1 85.57(9) . . ?
N15 N14 N13 176.6(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O10 1.887(2) . ?
Mn1 O5 1.894(2) . ?
Mn1 O4 1.942(2) . ?
Mn1 N8 1.957(3) . ?
Mn1 O12 2.132(2) . ?
Mn1 N13 2.377(3) . ?
Mn2 O10 1.868(2) . ?
Mn2 O2 1.894(2) . ?
Mn2 O1 1.931(2) . ?
Mn2 N4 1.971(3) . ?
Mn2 O11 2.124(2) . ?
Mn2 O13 2.415(18) . ?
Mn2 N17 2.42(3) . ?
Mn3 O8 1.890(2) . ?
Mn3 O10 1.891(2) . ?
Mn3 O7 1.933(2) . ?
Mn3 N12 1.972(3) . ?
Mn3 N17 2.25(2) . ?
Mn3 N13 2.254(3) . ?
Mn3 O13 2.357(18) . ?
Na1 O2 2.376(3) . ?
Na1 O5 2.389(3) . ?
Na1 O8 2.398(3) . ?
Na1 O9 2.448(3) . ?
Na1 O3 2.474(3) . ?
Na1 O6 2.506(3) . ?
Na1 O10 2.783(2) . ?
Na2 O4 2.346(3) . ?
Na2 O7 2.367(3) . ?
Na2 O1 2.409(3) . ?
Na2 N1 2.545(4) . ?
Na2 N9 2.556(3) . ?
Na2 N5 2.601(3) . ?
O1 C5 1.316(4) . ?
O2 C12 1.339(4) . ?
O3 C11 1.373(5) . ?
O3 C13 1.441(5) . ?
O4 C18 1.298(4) . ?
O5 C25 1.331(4) . ?
O6 C24 1.368(5) . ?
O6 C26 1.452(5) . ?
O7 C31 1.311(4) . ?
O8 C38 1.331(4) . ?
O9 C37 1.374(5) . ?
O9 C39 1.435(5) . ?
O11 C41 1.254(4) . ?
O12 C41 1.226(4) . ?
C1 N1 1.318(6) . ?
C1 C2 1.386(8) . ?
C1 H1 0.9300 . ?
C2 N2 1.326(8) . ?
C2 H2 0.9300 . ?
C3 N2 1.319(6) . ?
C3 C4 1.393(6) . ?
C3 H3 0.9300 . ?
C4 N1 1.324(5) . ?
C4 C5 1.481(5) . ?
C5 N3 1.293(5) . ?
C6 N4 1.287(4) . ?
C6 C7 1.436(5) . ?
C6 H6 0.9300 . ?
C7 C12 1.392(5) . ?
C7 C8 1.410(5) . ?
C8 C9 1.359(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.407(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N5 1.339(5) . ?
C14 C15 1.388(7) . ?
C14 H14 0.9300 . ?
C15 N6 1.330(6) . ?
C15 H15 0.9300 . ?
C16 N6 1.333(5) . ?
C16 C17 1.387(6) . ?
C16 H16 0.9300 . ?
C17 N5 1.342(5) . ?
C17 C18 1.487(5) . ?
C18 N7 1.307(5) . ?
C19 N8 1.303(4) . ?
C19 C20 1.423(5) . ?
C19 H19 0.9300 . ?
C20 C25 1.413(5) . ?
C20 C21 1.414(5) . ?
C21 C22 1.371(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.408(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N9 1.327(5) . ?
C27 C28 1.384(6) . ?
C27 H27 0.9300 . ?
C28 N10 1.339(5) . ?
C28 H28 0.9300 . ?
C29 N10 1.326(5) . ?
C29 C30 1.393(5) . ?
C29 H29 0.9300 . ?
C30 N9 1.333(5) . ?
C30 C31 1.482(5) . ?
C31 N11 1.305(4) . ?
C32 N12 1.291(5) . ?
C32 C33 1.440(5) . ?
C32 H32 0.9300 . ?
C33 C38 1.401(5) . ?
C33 C34 1.411(5) . ?
C34 C35 1.371(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.383(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.411(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.503(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O13 C42 1.435(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N16 N18 1.259(13) . ?
N16 N17 1.268(18) . ?
N3 N4 1.398(4) . ?
N7 N8 1.404(4) . ?
N11 N12 1.405(4) . ?
N13 N14 1.187(4) . ?
N14 N15 1.153(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Mn2 O2 C12 -178.1(3) . . . . ?
N4 Mn2 O2 C12 -6.3(3) . . . . ?
O11 Mn2 O2 C12 84.1(3) . . . . ?
O13 Mn2 O2 C12 -97.6(5) . . . . ?
N17 Mn2 O2 C12 -101.0(6) . . . . ?
O10 Mn2 O2 Na1 9.13(11) . . . . ?
N4 Mn2 O2 Na1 -179.07(12) . . . . ?
O11 Mn2 O2 Na1 -88.66(11) . . . . ?
O13 Mn2 O2 Na1 89.6(4) . . . . ?
N17 Mn2 O2 Na1 86.2(6) . . . . ?
O10 Mn1 O5 C25 178.3(3) . . . . ?
N8 Mn1 O5 C25 5.8(3) . . . . ?
O12 Mn1 O5 C25 -85.1(3) . . . . ?
N13 Mn1 O5 C25 99.2(3) . . . . ?
O10 Mn1 O5 Na1 4.10(12) . . . . ?
N8 Mn1 O5 Na1 -168.34(12) . . . . ?
O12 Mn1 O5 Na1 100.70(11) . . . . ?
N13 Mn1 O5 Na1 -74.94(12) . . . . ?
O10 Mn3 O8 C38 -173.4(3) . . . . ?
N12 Mn3 O8 C38 6.8(3) . . . . ?
N17 Mn3 O8 C38 104.8(7) . . . . ?
N13 Mn3 O8 C38 -91.3(3) . . . . ?
O13 Mn3 O8 C38 104.6(5) . . . . ?
O10 Mn3 O8 Na1 0.28(12) . . . . ?
N12 Mn3 O8 Na1 -179.55(13) . . . . ?
N17 Mn3 O8 Na1 -81.5(7) . . . . ?
N13 Mn3 O8 Na1 82.40(12) . . . . ?
O13 Mn3 O8 Na1 -81.7(5) . . . . ?
O2 Mn2 O10 Mn1 -108.29(15) . . . . ?
O1 Mn2 O10 Mn1 77.85(16) . . . . ?
O11 Mn2 O10 Mn1 -16.63(17) . . . . ?
O13 Mn2 O10 Mn1 164.9(4) . . . . ?
N17 Mn2 O10 Mn1 170.1(5) . . . . ?
O2 Mn2 O10 Mn3 90.18(12) . . . . ?
O1 Mn2 O10 Mn3 -83.68(12) . . . . ?
O11 Mn2 O10 Mn3 -178.16(11) . . . . ?
O13 Mn2 O10 Mn3 3.3(3) . . . . ?
N17 Mn2 O10 Mn3 8.5(4) . . . . ?
O2 Mn2 O10 Na1 -7.41(9) . . . . ?
O1 Mn2 O10 Na1 178.73(9) . . . . ?
O11 Mn2 O10 Na1 84.25(9) . . . . ?
O13 Mn2 O10 Na1 -94.3(3) . . . . ?
N17 Mn2 O10 Na1 -89.1(4) . . . . ?
O5 Mn1 O10 Mn2 97.19(16) . . . . ?
O4 Mn1 O10 Mn2 -85.39(15) . . . . ?
O12 Mn1 O10 Mn2 2.62(17) . . . . ?
N13 Mn1 O10 Mn2 -168.65(17) . . . . ?
O5 Mn1 O10 Mn3 -101.04(12) . . . . ?
O4 Mn1 O10 Mn3 76.38(12) . . . . ?
O12 Mn1 O10 Mn3 164.39(11) . . . . ?
N13 Mn1 O10 Mn3 -6.88(11) . . . . ?
O5 Mn1 O10 Na1 -3.34(9) . . . . ?
O4 Mn1 O10 Na1 174.08(8) . . . . ?
O12 Mn1 O10 Na1 -97.91(9) . . . . ?
N13 Mn1 O10 Na1 90.81(9) . . . . ?
O8 Mn3 O10 Mn2 -97.50(13) . . . . ?
O7 Mn3 O10 Mn2 81.61(12) . . . . ?
N17 Mn3 O10 Mn2 -9.1(4) . . . . ?
N13 Mn3 O10 Mn2 172.05(13) . . . . ?
O13 Mn3 O10 Mn2 -3.4(3) . . . . ?
O8 Mn3 O10 Mn1 97.64(12) . . . . ?
O7 Mn3 O10 Mn1 -83.25(12) . . . . ?
N17 Mn3 O10 Mn1 -173.9(4) . . . . ?
N13 Mn3 O10 Mn1 7.19(11) . . . . ?
O13 Mn3 O10 Mn1 -168.3(3) . . . . ?
O8 Mn3 O10 Na1 -0.23(10) . . . . ?
O7 Mn3 O10 Na1 178.88(9) . . . . ?
N17 Mn3 O10 Na1 88.2(4) . . . . ?
N13 Mn3 O10 Na1 -90.68(9) . . . . ?
O13 Mn3 O10 Na1 93.9(3) . . . . ?
N1 C1 C2 N2 0.2(13) . . . . ?
N2 C3 C4 N1 -1.1(9) . . . . ?
N2 C3 C4 C5 177.0(6) . . . . ?
Mn2 O1 C5 N3 -4.3(4) . . . . ?
Na2 O1 C5 N3 169.7(3) . . . . ?
Mn2 O1 C5 C4 175.8(3) . . . . ?
Na2 O1 C5 C4 -10.2(4) . . . . ?
N1 C4 C5 N3 -179.7(4) . . . . ?
C3 C4 C5 N3 2.2(7) . . . . ?
N1 C4 C5 O1 0.2(6) . . . . ?
C3 C4 C5 O1 -177.9(4) . . . . ?
N4 C6 C7 C12 -1.7(5) . . . . ?
N4 C6 C7 C8 177.0(3) . . . . ?
C12 C7 C8 C9 2.0(5) . . . . ?
C6 C7 C8 C9 -176.7(3) . . . . ?
C7 C8 C9 C10 -3.3(6) . . . . ?
C8 C9 C10 C11 1.3(6) . . . . ?
C13 O3 C11 C10 15.4(6) . . . . ?
Na1 O3 C11 C10 -172.5(3) . . . . ?
C13 O3 C11 C12 -164.5(4) . . . . ?
Na1 O3 C11 C12 7.6(4) . . . . ?
C9 C10 C11 O3 -177.9(4) . . . . ?
C9 C10 C11 C12 2.0(6) . . . . ?
Mn2 O2 C12 C7 5.3(5) . . . . ?
Na1 O2 C12 C7 177.1(2) . . . . ?
Mn2 O2 C12 C11 -174.8(2) . . . . ?
Na1 O2 C12 C11 -3.0(4) . . . . ?
C8 C7 C12 O2 -178.9(3) . . . . ?
C6 C7 C12 O2 -0.2(5) . . . . ?
C8 C7 C12 C11 1.3(5) . . . . ?
C6 C7 C12 C11 179.9(3) . . . . ?
O3 C11 C12 O2 -3.2(5) . . . . ?
C10 C11 C12 O2 176.9(3) . . . . ?
O3 C11 C12 C7 176.6(3) . . . . ?
C10 C11 C12 C7 -3.3(5) . . . . ?
N5 C14 C15 N6 0.0(7) . . . . ?
N6 C16 C17 N5 1.0(6) . . . . ?
N6 C16 C17 C18 -178.8(3) . . . . ?
Mn1 O4 C18 N7 -0.8(4) . . . . ?
Na2 O4 C18 N7 178.6(2) . . . . ?
Mn1 O4 C18 C17 -179.5(2) . . . . ?
Na2 O4 C18 C17 -0.1(4) . . . . ?
N5 C17 C18 O4 7.2(4) . . . . ?
C16 C17 C18 O4 -173.1(3) . . . . ?
N5 C17 C18 N7 -171.6(3) . . . . ?
C16 C17 C18 N7 8.1(5) . . . . ?
N8 C19 C20 C25 -1.7(5) . . . . ?
N8 C19 C20 C21 178.6(3) . . . . ?
C25 C20 C21 C22 0.0(5) . . . . ?
C19 C20 C21 C22 179.7(3) . . . . ?
C20 C21 C22 C23 -2.5(6) . . . . ?
C21 C22 C23 C24 1.5(6) . . . . ?
C26 O6 C24 C23 15.9(6) . . . . ?
Na1 O6 C24 C23 -161.6(3) . . . . ?
C26 O6 C24 C25 -164.3(4) . . . . ?
Na1 O6 C24 C25 18.2(4) . . . . ?
C22 C23 C24 O6 -178.2(3) . . . . ?
C22 C23 C24 C25 2.0(6) . . . . ?
Mn1 O5 C25 C24 173.3(2) . . . . ?
Na1 O5 C25 C24 -13.2(4) . . . . ?
Mn1 O5 C25 C20 -6.7(5) . . . . ?
Na1 O5 C25 C20 166.9(2) . . . . ?
O6 C24 C25 O5 -4.2(5) . . . . ?
C23 C24 C25 O5 175.6(3) . . . . ?
O6 C24 C25 C20 175.8(3) . . . . ?
C23 C24 C25 C20 -4.4(5) . . . . ?
C21 C20 C25 O5 -176.7(3) . . . . ?
C19 C20 C25 O5 3.7(5) . . . . ?
C21 C20 C25 C24 3.4(5) . . . . ?
C19 C20 C25 C24 -176.3(3) . . . . ?
N9 C27 C28 N10 1.2(7) . . . . ?
N10 C29 C30 N9 1.2(6) . . . . ?
N10 C29 C30 C31 -177.8(4) . . . . ?
Mn3 O7 C31 N11 4.6(4) . . . . ?
Na2 O7 C31 N11 177.4(3) . . . . ?
Mn3 O7 C31 C30 -174.3(2) . . . . ?
Na2 O7 C31 C30 -1.5(4) . . . . ?
N9 C30 C31 N11 179.1(3) . . . . ?
C29 C30 C31 N11 -1.8(5) . . . . ?
N9 C30 C31 O7 -1.9(5) . . . . ?
C29 C30 C31 O7 177.2(3) . . . . ?
N12 C32 C33 C38 0.7(6) . . . . ?
N12 C32 C33 C34 -174.8(4) . . . . ?
C38 C33 C34 C35 -2.1(7) . . . . ?
C32 C33 C34 C35 173.6(4) . . . . ?
C33 C34 C35 C36 -1.6(8) . . . . ?
C34 C35 C36 C37 1.4(8) . . . . ?
C39 O9 C37 C36 17.5(6) . . . . ?
Na1 O9 C37 C36 -166.2(3) . . . . ?
C39 O9 C37 C38 -162.6(4) . . . . ?
Na1 O9 C37 C38 13.7(4) . . . . ?
C35 C36 C37 O9 -177.7(4) . . . . ?
C35 C36 C37 C38 2.5(7) . . . . ?
Mn3 O8 C38 C33 -12.8(5) . . . . ?
Na1 O8 C38 C33 174.3(3) . . . . ?
Mn3 O8 C38 C37 165.6(3) . . . . ?
Na1 O8 C38 C37 -7.4(4) . . . . ?
C34 C33 C38 O8 -175.9(4) . . . . ?
C32 C33 C38 O8 8.7(6) . . . . ?
C34 C33 C38 C37 5.8(6) . . . . ?
C32 C33 C38 C37 -169.7(4) . . . . ?
O9 C37 C38 O8 -4.4(5) . . . . ?
C36 C37 C38 O8 175.5(4) . . . . ?
O9 C37 C38 C33 174.1(3) . . . . ?
C36 C37 C38 C33 -6.0(6) . . . . ?
Mn1 O12 C41 O11 -18.6(7) . . . . ?
Mn1 O12 C41 C40 159.3(4) . . . . ?
Mn2 O11 C41 O12 -9.9(6) . . . . ?
Mn2 O11 C41 C40 172.2(4) . . . . ?
C2 C1 N1 C4 -0.4(10) . . . . ?
C2 C1 N1 Na2 172.7(6) . . . . ?
C3 C4 N1 C1 0.7(8) . . . . ?
C5 C4 N1 C1 -177.4(5) . . . . ?
C3 C4 N1 Na2 -173.0(4) . . . . ?
C5 C4 N1 Na2 8.8(5) . . . . ?
C4 C3 N2 C2 0.9(11) . . . . ?
C1 C2 N2 C3 -0.5(13) . . . . ?
O1 C5 N3 N4 1.6(5) . . . . ?
C4 C5 N3 N4 -178.5(3) . . . . ?
C7 C6 N4 N3 -178.9(3) . . . . ?
C7 C6 N4 Mn2 -1.6(5) . . . . ?
C5 N3 N4 C6 179.5(3) . . . . ?
C5 N3 N4 Mn2 1.8(3) . . . . ?
C15 C14 N5 C17 0.8(6) . . . . ?
C15 C14 N5 Na2 -169.4(3) . . . . ?
C16 C17 N5 C14 -1.2(5) . . . . ?
C18 C17 N5 C14 178.5(3) . . . . ?
C16 C17 N5 Na2 170.6(3) . . . . ?
C18 C17 N5 Na2 -9.6(4) . . . . ?
C14 C15 N6 C16 -0.3(6) . . . . ?
C17 C16 N6 C15 -0.2(6) . . . . ?
O4 C18 N7 N8 -0.1(4) . . . . ?
C17 C18 N7 N8 178.6(3) . . . . ?
C20 C19 N8 N7 -178.7(3) . . . . ?
C20 C19 N8 Mn1 2.7(5) . . . . ?
C18 N7 N8 C19 -177.8(3) . . . . ?
C18 N7 N8 Mn1 0.9(3) . . . . ?
C28 C27 N9 C30 -0.3(6) . . . . ?
C28 C27 N9 Na2 173.1(3) . . . . ?
C29 C30 N9 C27 -0.9(5) . . . . ?
C31 C30 N9 C27 178.2(3) . . . . ?
C29 C30 N9 Na2 -175.1(3) . . . . ?
C31 C30 N9 Na2 4.0(4) . . . . ?
C30 C29 N10 C28 -0.3(6) . . . . ?
C27 C28 N10 C29 -0.8(6) . . . . ?
O7 C31 N11 N12 -2.4(5) . . . . ?
C30 C31 N11 N12 176.5(3) . . . . ?
C33 C32 N12 N11 174.8(3) . . . . ?
C33 C32 N12 Mn3 -5.6(6) . . . . ?
C31 N11 N12 C32 178.5(3) . . . . ?
C31 N11 N12 Mn3 -1.1(4) . . . . ?
