# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2076235'
loop_
_audit_author_name
_audit_author_address
'Haiquan Tian'
;Liaocheng University
China
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41.50 H34.50 Mn3 N16.50 Na2 O12.50'
_chemical_formula_weight         1175.15

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0857(4)
_cell_length_b                   16.1733(6)
_cell_length_c                   17.0208(8)
_cell_angle_alpha                113.084(4)
_cell_angle_beta                 94.696(3)
_cell_angle_gamma                96.905(3)
_cell_volume                     3007.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    142(9)
_cell_measurement_reflns_used    6179
_cell_measurement_theta_min      3.6990
_cell_measurement_theta_max      70.2560

_exptl_crystal_description       block
_exptl_crystal_colour            BLACK
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.751
_shelx_estimated_absorpt_T_min   0.626
_shelx_estimated_absorpt_T_max   0.656
_exptl_absorpt_correction_T_min  0.61717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      142(9)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20357
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.851
_diffrn_reflns_theta_max         67.249
_diffrn_reflns_theta_full        67.249
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10778
_reflns_number_gt                8281
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10778
_refine_ls_number_parameters     708
_refine_ls_number_restraints     2671
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   0.691
_refine_ls_restrained_S_all      0.641
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.058




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2076324'
loop_
_audit_author_name
_audit_author_address
'Haiquan Tian'
;Liaocheng University
China
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H33 Mn3 N18 Na2 O12'
_chemical_formula_weight         1180.65

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'
Mn Mn -0.5299 2.8052 '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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5604(10)
_cell_length_b                   19.6759(14)
_cell_length_c                   20.1662(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.322(7)
_cell_angle_gamma                90
_cell_volume                     5861.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    136(4)
_cell_measurement_reflns_used    2877
_cell_measurement_theta_min      3.7540
_cell_measurement_theta_max      67.0760

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLACK
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             2392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    5.907
_shelx_estimated_absorpt_T_min   0.649
_shelx_estimated_absorpt_T_max   0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      136(4)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21985
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.221
_diffrn_reflns_theta_max         67.248
_diffrn_reflns_theta_full        67.248
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10488
_reflns_number_gt                6345
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10488
_refine_ls_number_parameters     689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.2515
_refine_ls_wR_factor_gt          0.1925
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_restrained_S_all      0.789
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.56141(6) 0.30252(5) 0.10203(5) 0.0342(2) Uani 1 1 d . . . . .
Mn2 Mn 0.57133(7) 0.39909(5) 0.24449(5) 0.0397(3) Uani 1 1 d . . . . .
Mn3 Mn 0.51443(6) 0.24449(5) 0.23329(5) 0.0343(2) Uani 1 1 d . . . . .
Na1 Na 0.73927(15) 0.27757(13) 0.25362(12) 0.0408(5) Uani 1 1 d . . . . .
Na2 Na 0.33368(16) 0.36330(13) 0.12252(13) 0.0464(6) Uani 1 1 d . . . . .
O1 O 0.8380(3) 0.2162(2) 0.1981(2) 0.0422(10) Uani 1 1 d . . . . .
O2 O 0.6819(3) 0.2687(2) 0.1294(2) 0.0369(9) Uani 1 1 d . . . . .
O3 O 0.4356(3) 0.3278(2) 0.0603(2) 0.0381(9) Uani 1 1 d . . . . .
O4 O 0.7994(3) 0.2071(2) 0.3614(2) 0.0455(11) Uani 1 1 d . . . . .
O5 O 0.6302(3) 0.2114(2) 0.2843(2) 0.0396(10) Uani 1 1 d . . . . .
O6 O 0.3872(3) 0.2666(2) 0.1885(2) 0.0437(10) Uani 1 1 d . . . . .
O7 O 0.8660(3) 0.3569(2) 0.3112(3) 0.0531(12) Uani 1 1 d . . . . .
O8 O 0.6958(3) 0.3837(2) 0.2915(2) 0.0452(10) Uani 1 1 d . . . . .
O9 O 0.4428(3) 0.4233(2) 0.2107(2) 0.0473(11) Uani 1 1 d . . . . .
O10 O 0.5632(3) 0.3175(2) 0.1947(2) 0.0352(9) Uani 1 1 d . . . . .
O11 O 0.5903(3) 0.4672(2) 0.1689(2) 0.0530(12) Uani 1 1 d . . . . .
O12 O 0.6037(3) 0.4012(2) 0.0831(2) 0.0485(11) Uani 1 1 d . . . . .
C1 C 0.9202(4) 0.1817(4) 0.2356(4) 0.0504(17) Uani 1 1 d . . . . .
H1A H 0.913859 0.133973 0.225127 0.076 Uiso 1 1 calc R U . . .
H1B H 0.932204 0.188222 0.284903 0.076 Uiso 1 1 calc R U . . .
H1C H 0.969479 0.199662 0.222021 0.076 Uiso 1 1 calc R U . . .
C2 C 0.8059(4) 0.2038(3) 0.1258(3) 0.0399(14) Uani 1 1 d . . . . .
C3 C 0.8534(4) 0.1667(4) 0.0907(4) 0.0469(16) Uani 1 1 d . . . . .
H3 H 0.908906 0.147467 0.115136 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8177(5) 0.1583(4) 0.0185(4) 0.0547(18) Uani 1 1 d . . . . .
H4 H 0.848705 0.132515 -0.005293 0.066 Uiso 1 1 calc R U . . .
C5 C 0.7368(4) 0.1881(4) -0.0173(4) 0.0478(16) Uani 1 1 d . . . . .
H5 H 0.714690 0.184058 -0.065703 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6866(4) 0.2248(3) 0.0177(3) 0.0378(13) Uani 1 1 d . . . . .
C7 C 0.7222(4) 0.2336(3) 0.0914(3) 0.0367(13) Uani 1 1 d . . . . .
C8 C 0.6004(4) 0.2489(3) -0.0219(3) 0.0364(13) Uani 1 1 d . . . . .
H8 H 0.583857 0.244626 -0.070181 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4060(4) 0.3153(3) -0.0080(3) 0.0394(14) Uani 1 1 d . . . . .
C10 C 0.3100(4) 0.3300(3) -0.0448(4) 0.0454(15) Uani 1 1 d . . . . .
C11 C 0.2710(5) 0.3123(4) -0.1154(4) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.306514 0.289954 -0.137982 0.076 Uiso 1 1 calc R U . . .
C12 C 0.1404(5) 0.3584(5) -0.1155(4) 0.073(2) Uani 1 1 d . . . . .
H12 H 0.080411 0.369760 -0.138696 0.088 Uiso 1 1 calc R U . . .
C13 C 0.1764(5) 0.3765(4) -0.0460(4) 0.0581(19) Uani 1 1 d . . . . .
H13 H 0.140195 0.399018 -0.024075 0.070 Uiso 1 1 calc R U . . .
C14 C 0.8883(4) 0.2108(4) 0.4107(4) 0.0543(18) Uani 1 1 d . . . . .
H14A H 0.884191 0.211999 0.457227 0.082 Uiso 1 1 calc R U . . .
H14B H 0.917916 0.251170 0.402381 0.082 Uiso 1 1 calc R U . . .
H14C H 0.922531 0.171602 0.405691 0.082 Uiso 1 1 calc R U . . .
C15 C 0.7437(4) 0.1594(3) 0.3761(4) 0.0460(16) Uani 1 1 d . . . . .
C16 C 0.7700(5) 0.1098(4) 0.4255(4) 0.060(2) Uani 1 1 d . . . . .
H16 H 0.830622 0.106819 0.452402 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7088(5) 0.0635(4) 0.4367(4) 0.067(2) Uani 1 1 d . . . . .
H17 H 0.728372 0.029321 0.469828 0.081 Uiso 1 1 calc R U . . .
C18 C 0.6188(5) 0.0688(4) 0.3982(4) 0.0586(19) Uani 1 1 d . . . . .
H18 H 0.577366 0.038455 0.406454 0.070 Uiso 1 1 calc R U . . .
C19 C 0.5885(4) 0.1187(3) 0.3472(3) 0.0430(14) Uani 1 1 d . . . . .
C20 C 0.6519(4) 0.1651(3) 0.3335(3) 0.0387(13) Uani 1 1 d . . . . .
C21 C 0.4939(4) 0.1221(3) 0.3105(3) 0.0446(15) Uani 1 1 d . . . . .
H21 H 0.457099 0.088107 0.318958 0.054 Uiso 1 1 calc R U . . .
C22 C 0.3342(4) 0.2193(4) 0.1992(3) 0.0432(15) Uani 1 1 d . . . . .
C23 C 0.2353(4) 0.2278(4) 0.1638(4) 0.0490(16) Uani 1 1 d . . . . .
C24 C 0.1726(4) 0.1790(4) 0.1715(4) 0.060(2) Uani 1 1 d . . . . .
H24 H 0.194012 0.140516 0.198369 0.073 Uiso 1 1 calc R U . . .
C25 C 0.0588(5) 0.2417(5) 0.1034(5) 0.089(3) Uani 1 1 d . . . . .
H25 H -0.002575 0.247851 0.080270 0.107 Uiso 1 1 calc R U . . .
C26 C 0.1182(5) 0.2905(5) 0.0962(5) 0.070(2) Uani 1 1 d . . . . .
H26 H 0.095570 0.329369 0.070303 0.084 Uiso 1 1 calc R U . . .
C27 C 0.9560(5) 0.3525(4) 0.3061(5) 0.069(2) Uani 1 1 d . . . . .
H27A H 0.973530 0.396033 0.293005 0.103 Uiso 1 1 calc R U . . .
H27B H 0.957143 0.319406 0.271438 0.103 Uiso 1 1 calc R U . . .
H27C H 0.997433 0.339270 0.350468 0.103 Uiso 1 1 calc R U . . .
C28 C 0.8467(5) 0.4129(4) 0.3463(4) 0.0515(17) Uani 1 1 d . . . . .
C29 C 0.9126(6) 0.4529(4) 0.3903(4) 0.068(2) Uani 1 1 d . . . . .
H29 H 0.973449 0.442346 0.399029 0.082 Uiso 1 1 calc R U . . .
C30 C 0.8879(6) 0.5092(5) 0.4217(5) 0.078(3) Uani 1 1 d . . . . .
H30 H 0.932337 0.535680 0.452466 0.093 Uiso 1 1 calc R U . . .
C31 C 0.7992(6) 0.5258(5) 0.4079(4) 0.069(2) Uani 1 1 d . . . . .
H31 H 0.783587 0.564386 0.428249 0.082 Uiso 1 1 calc R U . . .
C32 C 0.7309(5) 0.4854(4) 0.3632(4) 0.0540(17) Uani 1 1 d . . . . .
C33 C 0.7557(5) 0.4269(3) 0.3322(3) 0.0466(16) Uani 1 1 d . . . . .
C34 C 0.6399(5) 0.5080(4) 0.3488(3) 0.0499(16) Uani 1 1 d . . . . .
H34 H 0.629503 0.546676 0.371689 0.060 Uiso 1 1 calc R U . . .
C35 C 0.4239(5) 0.4720(4) 0.2482(4) 0.0518(17) Uani 1 1 d . . . . .
C36 C 0.3275(5) 0.4904(4) 0.2325(4) 0.061(2) Uani 1 1 d . . . . .
C37 C 0.3025(6) 0.5459(5) 0.2652(5) 0.076(3) Uani 1 1 d . . . . .
H37 H 0.347276 0.572752 0.295191 0.091 Uiso 1 1 calc R U . . .
C38 C 0.1569(7) 0.5212(7) 0.2112(7) 0.112(4) Uani 1 1 d . . . . .
H38 H 0.095673 0.529357 0.203691 0.135 Uiso 1 1 calc R U . . .
C39 C 0.1807(6) 0.4666(5) 0.1756(6) 0.092(3) Uani 1 1 d . . . . .
H39 H 0.135589 0.441101 0.144197 0.110 Uiso 1 1 calc R U . . .
C40 C 0.6033(5) 0.4577(3) 0.1111(4) 0.0459(15) Uani 1 1 d . . . . .
C41 C 0.6207(8) 0.5190(4) 0.0744(5) 0.084(3) Uani 1 1 d . . . . .
H41A H 0.675655 0.540402 0.102258 0.126 Uiso 1 1 calc R U . . .
H41B H 0.571183 0.550253 0.067188 0.126 Uiso 1 1 calc R U . . .
H41C H 0.626456 0.506087 0.030129 0.126 Uiso 1 1 calc R U . . .
N1 N 0.5430(3) 0.2765(3) 0.0041(3) 0.0392(11) Uani 1 1 d . . . . .
N2 N 0.4562(3) 0.2910(3) -0.0430(3) 0.0445(13) Uani 1 1 d . . . . .
N3 N 0.2627(4) 0.3621(3) -0.0096(3) 0.0466(13) Uani 1 1 d . . . . .
N4 N 0.1859(5) 0.3260(5) -0.1508(4) 0.087(3) Uani 1 1 d . . . . .
N5 N 0.4556(3) 0.1692(3) 0.2662(3) 0.0379(11) Uani 1 1 d . . . . .
N6 N 0.3610(3) 0.1650(3) 0.2375(3) 0.0422(12) Uani 1 1 d . . . . .
N7 N 0.2083(4) 0.2839(3) 0.1255(3) 0.0596(16) Uani 1 1 d . . . . .
N8 N 0.0845(4) 0.1861(4) 0.1416(5) 0.086(3) Uani 1 1 d . . . . .
N9 N 0.5707(4) 0.4780(3) 0.3056(3) 0.0467(13) Uani 1 1 d . . . . .
N10 N 0.4842(4) 0.5041(3) 0.2985(3) 0.0549(15) Uani 1 1 d . . . . .
N11 N 0.2684(4) 0.4508(4) 0.1865(4) 0.0699(19) Uani 1 1 d . . . . .
N12 N 0.2156(6) 0.5614(5) 0.2545(5) 0.101(3) Uani 1 1 d . . . . .
N13 N 0.5202(4) 0.3217(3) 0.3189(3) 0.0436(12) Uani 1 1 d . . . . .
N14 N 0.4516(5) 0.3359(3) 0.3302(3) 0.0642(18) Uani 1 1 d . . . . .
N15 N 0.3856(7) 0.3496(6) 0.3420(6) 0.130(5) Uani 1 1 d . . . . .
N16 N 0.5112(3) 0.1947(3) 0.1291(3) 0.0413(12) Uani 1 1 d . . . . .
N17 N 0.4387(5) 0.1752(3) 0.0947(3) 0.0627(17) Uani 1 1 d . . . . .
N18 N 0.3678(5) 0.1548(5) 0.0598(4) 0.094(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O10 1.883(4) . ?
Mn1 O2 1.901(4) . ?
Mn1 O3 1.938(4) . ?
Mn1 N1 1.971(5) . ?
Mn1 O12 2.123(4) . ?
Mn1 N16 2.382(5) . ?
Mn2 O10 1.877(4) . ?
Mn2 O8 1.894(4) . ?
Mn2 O9 1.958(4) . ?
Mn2 N9 1.984(5) . ?
Mn2 O11 2.118(5) . ?
Mn2 N13 2.439(5) . ?
Mn3 O5 1.888(4) . ?
Mn3 O10 1.902(4) . ?
Mn3 O6 1.949(4) . ?
Mn3 N5 1.963(5) . ?
Mn3 N13 2.280(6) . ?
Mn3 N16 2.304(5) . ?
Na1 O5 2.370(5) . ?
Na1 O2 2.387(5) . ?
Na1 O8 2.392(5) . ?
Na1 O1 2.481(5) . ?
Na1 O7 2.497(5) . ?
Na1 O4 2.500(5) . ?
Na1 O10 2.737(5) . ?
Na2 O6 2.321(5) . ?
Na2 O9 2.354(5) . ?
Na2 O3 2.413(5) . ?
Na2 N7 2.515(7) . ?
Na2 N3 2.544(6) . ?
Na2 N11 2.546(7) . ?
O1 C2 1.406(7) . ?
O1 C1 1.435(7) . ?
O2 C7 1.326(7) . ?
O3 C9 1.331(7) . ?
O4 C15 1.370(8) . ?
O4 C14 1.429(7) . ?
O5 C20 1.311(7) . ?
O6 C22 1.307(8) . ?
O7 C28 1.392(9) . ?
O7 C27 1.438(8) . ?
O8 C33 1.337(7) . ?
O9 C35 1.310(8) . ?
O11 C40 1.258(8) . ?
O12 C40 1.248(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.381(9) . ?
C2 C7 1.398(8) . ?
C3 C4 1.397(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(9) . ?
C5 H5 0.9300 . ?
C6 C8 1.409(9) . ?
C6 C7 1.423(8) . ?
C8 N1 1.290(8) . ?
C8 H8 0.9300 . ?
C9 N2 1.297(8) . ?
C9 C10 1.473(8) . ?
C10 N3 1.331(9) . ?
C10 C11 1.405(10) . ?
C11 N4 1.319(10) . ?
C11 H11 0.9300 . ?
C12 N4 1.317(11) . ?
C12 C13 1.383(11) . ?
C12 H12 0.9300 . ?
C13 N3 1.343(8) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.363(10) . ?
C15 C20 1.422(8) . ?
C16 C17 1.386(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(9) . ?
C18 H18 0.9300 . ?
C19 C21 1.426(9) . ?
C19 C20 1.432(9) . ?
C21 N5 1.295(8) . ?
C21 H21 0.9300 . ?
C22 N6 1.308(8) . ?
C22 C23 1.487(8) . ?
C23 N7 1.336(9) . ?
C23 C24 1.412(10) . ?
C24 N8 1.319(9) . ?
C24 H24 0.9300 . ?
C25 N8 1.325(11) . ?
C25 C26 1.373(11) . ?
C25 H25 0.9300 . ?
C26 N7 1.346(9) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.374(10) . ?
C28 C33 1.383(10) . ?
C29 C30 1.390(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.359(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.404(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.419(10) . ?
C32 C34 1.425(10) . ?
C34 N9 1.295(8) . ?
C34 H34 0.9300 . ?
C35 N10 1.307(9) . ?
C35 C36 1.476(10) . ?
C36 N11 1.333(10) . ?
C36 C37 1.394(11) . ?
C37 N12 1.336(11) . ?
C37 H37 0.9300 . ?
C38 N12 1.311(14) . ?
C38 C39 1.407(14) . ?
C38 H38 0.9300 . ?
C39 N11 1.348(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.485(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
N1 N2 1.415(7) . ?
N5 N6 1.405(7) . ?
N9 N10 1.406(8) . ?
N13 N14 1.194(8) . ?
N14 N15 1.156(9) . ?
N16 N17 1.187(8) . ?
N17 N18 1.177(9) . ?

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 O2 93.54(17) . . ?
O10 Mn1 O3 95.07(17) . . ?
O2 Mn1 O3 170.42(18) . . ?
O10 Mn1 N1 170.57(19) . . ?
O2 Mn1 N1 91.09(19) . . ?
O3 Mn1 N1 79.79(19) . . ?
O10 Mn1 O12 97.30(17) . . ?
O2 Mn1 O12 92.23(18) . . ?
O3 Mn1 O12 90.86(18) . . ?
N1 Mn1 O12 90.72(19) . . ?
O10 Mn1 N16 79.36(18) . . ?
O2 Mn1 N16 89.24(18) . . ?
O3 Mn1 N16 88.22(18) . . ?
N1 Mn1 N16 92.51(19) . . ?
O12 Mn1 N16 176.43(18) . . ?
O10 Mn2 O8 90.99(18) . . ?
O10 Mn2 O9 97.60(18) . . ?
O8 Mn2 O9 170.0(2) . . ?
O10 Mn2 N9 171.5(2) . . ?
O8 Mn2 N9 91.1(2) . . ?
O9 Mn2 N9 79.7(2) . . ?
O10 Mn2 O11 99.05(18) . . ?
O8 Mn2 O11 96.3(2) . . ?
O9 Mn2 O11 87.4(2) . . ?
N9 Mn2 O11 88.9(2) . . ?
O10 Mn2 N13 79.34(18) . . ?
O8 Mn2 N13 94.11(19) . . ?
O9 Mn2 N13 82.57(18) . . ?
N9 Mn2 N13 92.3(2) . . ?
O11 Mn2 N13 169.50(19) . . ?
O5 Mn3 O10 92.78(17) . . ?
O5 Mn3 O6 170.37(17) . . ?
O10 Mn3 O6 96.83(17) . . ?
O5 Mn3 N5 91.26(19) . . ?
O10 Mn3 N5 175.36(19) . . ?
O6 Mn3 N5 79.18(19) . . ?
O5 Mn3 N13 90.77(19) . . ?
O10 Mn3 N13 83.13(18) . . ?
O6 Mn3 N13 89.72(19) . . ?
N5 Mn3 N13 99.1(2) . . ?
O5 Mn3 N16 95.40(19) . . ?
O10 Mn3 N16 81.07(18) . . ?
O6 Mn3 N16 86.78(19) . . ?
N5 Mn3 N16 96.3(2) . . ?
N13 Mn3 N16 163.28(19) . . ?
O5 Na1 O2 99.89(16) . . ?
O5 Na1 O8 95.64(17) . . ?
O2 Na1 O8 110.44(17) . . ?
O5 Na1 O1 116.50(18) . . ?
O2 Na1 O1 64.59(14) . . ?
O8 Na1 O1 147.83(18) . . ?
O5 Na1 O7 138.40(19) . . ?
O2 Na1 O7 120.90(18) . . ?
O8 Na1 O7 64.38(16) . . ?
O1 Na1 O7 90.18(16) . . ?
O5 Na1 O4 64.58(15) . . ?
O2 Na1 O4 141.85(18) . . ?
O8 Na1 O4 105.81(18) . . ?
O1 Na1 O4 90.38(16) . . ?
O7 Na1 O4 85.28(17) . . ?
O5 Na1 O10 64.53(14) . . ?
O2 Na1 O10 64.68(14) . . ?
O8 Na1 O10 62.82(14) . . ?
O1 Na1 O10 128.41(15) . . ?
O7 Na1 O10 124.00(17) . . ?
O4 Na1 O10 125.93(15) . . ?
O6 Na2 O9 86.23(17) . . ?
O6 Na2 O3 83.38(16) . . ?
O9 Na2 O3 95.87(17) . . ?
O6 Na2 N7 67.56(18) . . ?
O9 Na2 N7 132.4(2) . . ?
O3 Na2 N7 118.3(2) . . ?
O6 Na2 N3 123.5(2) . . ?
O9 Na2 N3 140.3(2) . . ?
O3 Na2 N3 65.95(17) . . ?
N7 Na2 N3 86.2(2) . . ?
O6 Na2 N11 113.1(2) . . ?
O9 Na2 N11 65.6(2) . . ?
O3 Na2 N11 153.0(2) . . ?
N7 Na2 N11 88.4(2) . . ?
N3 Na2 N11 115.2(2) . . ?
C2 O1 C1 115.6(5) . . ?
C2 O1 Na1 118.9(3) . . ?
C1 O1 Na1 124.6(4) . . ?
C7 O2 Mn1 128.1(4) . . ?
C7 O2 Na1 123.8(4) . . ?
Mn1 O2 Na1 106.72(18) . . ?
C9 O3 Mn1 112.0(4) . . ?
C9 O3 Na2 121.5(4) . . ?
Mn1 O3 Na2 126.0(2) . . ?
C15 O4 C14 115.1(5) . . ?
C15 O4 Na1 118.6(4) . . ?
C14 O4 Na1 126.3(4) . . ?
C20 O5 Mn3 128.8(4) . . ?
C20 O5 Na1 123.0(4) . . ?
Mn3 O5 Na1 107.89(18) . . ?
C22 O6 Mn3 111.5(4) . . ?
C22 O6 Na2 123.2(4) . . ?
Mn3 O6 Na2 125.3(2) . . ?
C28 O7 C27 117.0(6) . . ?
C28 O7 Na1 117.8(4) . . ?
C27 O7 Na1 125.0(4) . . ?
C33 O8 Mn2 127.7(4) . . ?
C33 O8 Na1 122.7(4) . . ?
Mn2 O8 Na1 109.1(2) . . ?
C35 O9 Mn2 111.6(4) . . ?
C35 O9 Na2 124.3(4) . . ?
Mn2 O9 Na2 123.8(2) . . ?
Mn2 O10 Mn1 130.0(2) . . ?
Mn2 O10 Mn3 113.3(2) . . ?
Mn1 O10 Mn3 113.9(2) . . ?
Mn2 O10 Na1 97.06(16) . . ?
Mn1 O10 Na1 94.96(16) . . ?
Mn3 O10 Na1 94.54(16) . . ?
C40 O11 Mn2 132.2(4) . . ?
C40 O12 Mn1 133.4(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 122.1(6) . . ?
C3 C2 O1 123.3(6) . . ?
C7 C2 O1 114.5(5) . . ?
C2 C3 C4 119.7(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.2(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C8 117.8(6) . . ?
C5 C6 C7 119.4(6) . . ?
C8 C6 C7 122.7(5) . . ?
O2 C7 C2 117.8(5) . . ?
O2 C7 C6 124.5(5) . . ?
C2 C7 C6 117.7(6) . . ?
N1 C8 C6 124.6(5) . . ?
N1 C8 H8 117.7 . . ?
C6 C8 H8 117.7 . . ?
N2 C9 O3 124.1(5) . . ?
N2 C9 C10 119.2(5) . . ?
O3 C9 C10 116.7(6) . . ?
N3 C10 C11 121.5(6) . . ?
N3 C10 C9 118.0(6) . . ?
C11 C10 C9 120.5(6) . . ?
N4 C11 C10 122.6(8) . . ?
N4 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
N4 C12 C13 123.9(7) . . ?
N4 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
N3 C13 C12 121.1(8) . . ?
N3 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 O4 125.7(6) . . ?
C16 C15 C20 120.8(6) . . ?
O4 C15 C20 113.6(6) . . ?
C15 C16 C17 121.7(7) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 119.3(7) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 121.1(7) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C21 118.1(6) . . ?
C18 C19 C20 119.9(6) . . ?
C21 C19 C20 122.1(6) . . ?
O5 C20 C15 118.8(6) . . ?
O5 C20 C19 124.1(5) . . ?
C15 C20 C19 117.1(6) . . ?
N5 C21 C19 124.5(6) . . ?
N5 C21 H21 117.7 . . ?
C19 C21 H21 117.7 . . ?
O6 C22 N6 125.4(5) . . ?
O6 C22 C23 116.9(6) . . ?
N6 C22 C23 117.7(6) . . ?
N7 C23 C24 121.5(6) . . ?
N7 C23 C22 117.4(6) . . ?
C24 C23 C22 121.1(6) . . ?
N8 C24 C23 122.2(7) . . ?
N8 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
N8 C25 C26 123.3(7) . . ?
N8 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
N7 C26 C25 121.9(7) . . ?
N7 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
O7 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 121.7(7) . . ?
C29 C28 O7 123.1(7) . . ?
C33 C28 O7 115.2(6) . . ?
C28 C29 C30 119.6(8) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.5(8) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.6(8) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 119.1(7) . . ?
C31 C32 C34 117.2(7) . . ?
C33 C32 C34 123.6(6) . . ?
O8 C33 C28 118.0(6) . . ?
O8 C33 C32 123.6(6) . . ?
C28 C33 C32 118.3(6) . . ?
N9 C34 C32 123.9(6) . . ?
N9 C34 H34 118.0 . . ?
C32 C34 H34 118.0 . . ?
N10 C35 O9 124.3(6) . . ?
N10 C35 C36 118.8(7) . . ?
O9 C35 C36 116.9(7) . . ?
N11 C36 C37 123.6(8) . . ?
N11 C36 C35 116.0(7) . . ?
C37 C36 C35 120.4(8) . . ?
N12 C37 C36 121.4(9) . . ?
N12 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
N12 C38 C39 124.1(9) . . ?
N12 C38 H38 117.9 . . ?
C39 C38 H38 117.9 . . ?
N11 C39 C38 120.6(10) . . ?
N11 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
O12 C40 O11 125.3(6) . . ?
O12 C40 C41 118.1(6) . . ?
O11 C40 C41 116.6(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C8 N1 N2 116.7(5) . . ?
C8 N1 Mn1 128.0(4) . . ?
N2 N1 Mn1 115.4(4) . . ?
C9 N2 N1 108.6(5) . . ?
C10 N3 C13 115.8(6) . . ?
C10 N3 Na2 115.6(4) . . ?
C13 N3 Na2 126.9(5) . . ?
C12 N4 C11 115.2(7) . . ?
C21 N5 N6 115.9(5) . . ?
C21 N5 Mn3 127.7(4) . . ?
N6 N5 Mn3 116.4(4) . . ?
C22 N6 N5 107.1(5) . . ?
C23 N7 C26 115.4(6) . . ?
C23 N7 Na2 114.9(4) . . ?
C26 N7 Na2 129.6(5) . . ?
C24 N8 C25 115.7(7) . . ?
C34 N9 N10 117.9(6) . . ?
C34 N9 Mn2 127.5(5) . . ?
N10 N9 Mn2 114.5(4) . . ?
C35 N10 N9 109.4(6) . . ?
C36 N11 C39 114.9(8) . . ?
C36 N11 Na2 116.7(5) . . ?
C39 N11 Na2 128.2(7) . . ?
C38 N12 C37 115.3(8) . . ?
N14 N13 Mn3 118.5(5) . . ?
N14 N13 Mn2 117.2(4) . . ?
Mn3 N13 Mn2 83.89(17) . . ?
N15 N14 N13 179.3(9) . . ?
N17 N16 Mn3 114.5(5) . . ?
N17 N16 Mn1 118.3(5) . . ?
Mn3 N16 Mn1 85.19(17) . . ?
N18 N17 N16 178.4(10) . . ?

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 Mn3 O5 C20 168.9(5) . . . . ?
N5 Mn3 O5 C20 -13.4(5) . . . . ?
N13 Mn3 O5 C20 85.7(5) . . . . ?
N16 Mn3 O5 C20 -109.8(5) . . . . ?
O10 Mn3 O5 Na1 -4.8(2) . . . . ?
N5 Mn3 O5 Na1 172.9(2) . . . . ?
N13 Mn3 O5 Na1 -88.0(2) . . . . ?
N16 Mn3 O5 Na1 76.5(2) . . . . ?
O10 Mn2 O8 C33 170.2(5) . . . . ?
N9 Mn2 O8 C33 -18.0(5) . . . . ?
O11 Mn2 O8 C33 71.0(5) . . . . ?
N13 Mn2 O8 C33 -110.4(5) . . . . ?
O10 Mn2 O8 Na1 -1.1(2) . . . . ?
N9 Mn2 O8 Na1 170.6(2) . . . . ?
O11 Mn2 O8 Na1 -100.3(2) . . . . ?
N13 Mn2 O8 Na1 78.3(2) . . . . ?
O8 Mn2 O10 Mn1 -101.6(3) . . . . ?
O9 Mn2 O10 Mn1 83.5(3) . . . . ?
O11 Mn2 O10 Mn1 -5.1(3) . . . . ?
N13 Mn2 O10 Mn1 164.4(3) . . . . ?
O8 Mn2 O10 Mn3 99.0(2) . . . . ?
O9 Mn2 O10 Mn3 -75.9(2) . . . . ?
O11 Mn2 O10 Mn3 -164.5(2) . . . . ?
N13 Mn2 O10 Mn3 5.0(2) . . . . ?
O8 Mn2 O10 Na1 0.93(18) . . . . ?
O9 Mn2 O10 Na1 -173.98(17) . . . . ?
O11 Mn2 O10 Na1 97.47(18) . . . . ?
N13 Mn2 O10 Na1 -93.06(17) . . . . ?
O2 Mn1 O10 Mn2 105.9(3) . . . . ?
O3 Mn1 O10 Mn2 -78.3(3) . . . . ?
O12 Mn1 O10 Mn2 13.2(3) . . . . ?
N16 Mn1 O10 Mn2 -165.5(3) . . . . ?
O2 Mn1 O10 Mn3 -94.8(2) . . . . ?
O3 Mn1 O10 Mn3 81.0(2) . . . . ?
O12 Mn1 O10 Mn3 172.5(2) . . . . ?
N16 Mn1 O10 Mn3 -6.2(2) . . . . ?
O2 Mn1 O10 Na1 2.42(17) . . . . ?
O3 Mn1 O10 Na1 178.21(15) . . . . ?
O12 Mn1 O10 Na1 -90.28(17) . . . . ?
N16 Mn1 O10 Na1 90.98(17) . . . . ?
C1 O1 C2 C3 -6.4(9) . . . . ?
Na1 O1 C2 C3 -176.1(5) . . . . ?
C1 O1 C2 C7 175.2(5) . . . . ?
Na1 O1 C2 C7 5.4(7) . . . . ?
C7 C2 C3 C4 0.0(10) . . . . ?
O1 C2 C3 C4 -178.3(6) . . . . ?
C2 C3 C4 C5 1.5(11) . . . . ?
C3 C4 C5 C6 -2.9(11) . . . . ?
C4 C5 C6 C8 -174.6(6) . . . . ?
C4 C5 C6 C7 2.8(10) . . . . ?
Mn1 O2 C7 C2 -168.9(4) . . . . ?
Na1 O2 C7 C2 -4.2(7) . . . . ?
Mn1 O2 C7 C6 11.7(8) . . . . ?
Na1 O2 C7 C6 176.4(4) . . . . ?
C3 C2 C7 O2 -179.5(6) . . . . ?
O1 C2 C7 O2 -1.1(8) . . . . ?
C3 C2 C7 C6 -0.1(9) . . . . ?
O1 C2 C7 C6 178.4(5) . . . . ?
C5 C6 C7 O2 178.1(6) . . . . ?
C8 C6 C7 O2 -4.6(9) . . . . ?
C5 C6 C7 C2 -1.3(9) . . . . ?
C8 C6 C7 C2 176.0(6) . . . . ?
C5 C6 C8 N1 172.0(6) . . . . ?
C7 C6 C8 N1 -5.3(10) . . . . ?
Mn1 O3 C9 N2 -2.1(8) . . . . ?
Na2 O3 C9 N2 -174.3(5) . . . . ?
Mn1 O3 C9 C10 177.6(4) . . . . ?
Na2 O3 C9 C10 5.4(7) . . . . ?
N2 C9 C10 N3 -172.4(6) . . . . ?
O3 C9 C10 N3 7.9(9) . . . . ?
N2 C9 C10 C11 5.9(10) . . . . ?
O3 C9 C10 C11 -173.8(6) . . . . ?
N3 C10 C11 N4 -0.1(13) . . . . ?
C9 C10 C11 N4 -178.3(8) . . . . ?
N4 C12 C13 N3 0.6(14) . . . . ?
C14 O4 C15 C16 -11.3(10) . . . . ?
Na1 O4 C15 C16 168.4(6) . . . . ?
C14 O4 C15 C20 169.5(6) . . . . ?
Na1 O4 C15 C20 -10.8(7) . . . . ?
O4 C15 C16 C17 -179.8(7) . . . . ?
C20 C15 C16 C17 -0.7(12) . . . . ?
C15 C16 C17 C18 -1.6(14) . . . . ?
C16 C17 C18 C19 1.6(14) . . . . ?
C17 C18 C19 C21 -178.5(8) . . . . ?
C17 C18 C19 C20 0.7(12) . . . . ?
Mn3 O5 C20 C15 -165.2(5) . . . . ?
Na1 O5 C20 C15 7.6(8) . . . . ?
Mn3 O5 C20 C19 15.4(9) . . . . ?
Na1 O5 C20 C19 -171.8(5) . . . . ?
C16 C15 C20 O5 -176.6(7) . . . . ?
O4 C15 C20 O5 2.7(9) . . . . ?
C16 C15 C20 C19 2.9(10) . . . . ?
O4 C15 C20 C19 -177.9(6) . . . . ?
C18 C19 C20 O5 176.6(6) . . . . ?
C21 C19 C20 O5 -4.2(10) . . . . ?
C18 C19 C20 C15 -2.9(10) . . . . ?
C21 C19 C20 C15 176.3(6) . . . . ?
C18 C19 C21 N5 173.8(7) . . . . ?
C20 C19 C21 N5 -5.4(11) . . . . ?
Mn3 O6 C22 N6 2.8(8) . . . . ?
Na2 O6 C22 N6 -178.0(5) . . . . ?
Mn3 O6 C22 C23 -176.1(5) . . . . ?
Na2 O6 C22 C23 3.0(8) . . . . ?
O6 C22 C23 N7 -1.7(10) . . . . ?
N6 C22 C23 N7 179.2(7) . . . . ?
O6 C22 C23 C24 179.2(7) . . . . ?
N6 C22 C23 C24 0.1(11) . . . . ?
N7 C23 C24 N8 -0.4(14) . . . . ?
C22 C23 C24 N8 178.7(8) . . . . ?
N8 C25 C26 N7 2.9(18) . . . . ?
C27 O7 C28 C29 -17.3(10) . . . . ?
Na1 O7 C28 C29 167.7(6) . . . . ?
C27 O7 C28 C33 160.9(7) . . . . ?
Na1 O7 C28 C33 -14.0(8) . . . . ?
C33 C28 C29 C30 -0.2(12) . . . . ?
O7 C28 C29 C30 178.0(7) . . . . ?
C28 C29 C30 C31 -1.6(14) . . . . ?
C29 C30 C31 C32 1.8(14) . . . . ?
C30 C31 C32 C33 -0.3(12) . . . . ?
C30 C31 C32 C34 -177.1(8) . . . . ?
Mn2 O8 C33 C28 -162.9(5) . . . . ?
Na1 O8 C33 C28 7.3(8) . . . . ?
Mn2 O8 C33 C32 18.8(9) . . . . ?
Na1 O8 C33 C32 -171.0(5) . . . . ?
C29 C28 C33 O8 -176.8(7) . . . . ?
O7 C28 C33 O8 4.9(9) . . . . ?
C29 C28 C33 C32 1.6(11) . . . . ?
O7 C28 C33 C32 -176.7(6) . . . . ?
C31 C32 C33 O8 176.9(7) . . . . ?
C34 C32 C33 O8 -6.5(11) . . . . ?
C31 C32 C33 C28 -1.4(10) . . . . ?
C34 C32 C33 C28 175.2(7) . . . . ?
C31 C32 C34 N9 176.1(7) . . . . ?
C33 C32 C34 N9 -0.6(11) . . . . ?
Mn2 O9 C35 N10 4.9(9) . . . . ?
Na2 O9 C35 N10 178.1(5) . . . . ?
Mn2 O9 C35 C36 -174.2(5) . . . . ?
Na2 O9 C35 C36 -1.1(8) . . . . ?
N10 C35 C36 N11 -172.4(7) . . . . ?
O9 C35 C36 N11 6.8(10) . . . . ?
N10 C35 C36 C37 7.1(12) . . . . ?
O9 C35 C36 C37 -173.8(7) . . . . ?
N11 C36 C37 N12 2.9(15) . . . . ?
C35 C36 C37 N12 -176.5(9) . . . . ?
N12 C38 C39 N11 3(2) . . . . ?
Mn1 O12 C40 O11 13.6(11) . . . . ?
Mn1 O12 C40 C41 -167.3(6) . . . . ?
Mn2 O11 C40 O12 3.6(11) . . . . ?
Mn2 O11 C40 C41 -175.6(6) . . . . ?
C6 C8 N1 N2 -173.4(5) . . . . ?
C6 C8 N1 Mn1 7.5(9) . . . . ?
O3 C9 N2 N1 3.9(8) . . . . ?
C10 C9 N2 N1 -175.8(5) . . . . ?
C8 N1 N2 C9 176.9(5) . . . . ?
Mn1 N1 N2 C9 -3.9(6) . . . . ?
C11 C10 N3 C13 -0.5(10) . . . . ?
C9 C10 N3 C13 177.8(6) . . . . ?
C11 C10 N3 Na2 165.7(6) . . . . ?
C9 C10 N3 Na2 -16.0(8) . . . . ?
C12 C13 N3 C10 0.3(11) . . . . ?
C12 C13 N3 Na2 -164.1(6) . . . . ?
C13 C12 N4 C11 -1.1(15) . . . . ?
C10 C11 N4 C12 0.9(14) . . . . ?
C19 C21 N5 N6 -177.8(6) . . . . ?
C19 C21 N5 Mn3 3.7(10) . . . . ?
O6 C22 N6 N5 2.4(9) . . . . ?
C23 C22 N6 N5 -178.7(6) . . . . ?
C21 N5 N6 C22 174.7(6) . . . . ?
Mn3 N5 N6 C22 -6.6(6) . . . . ?
C24 C23 N7 C26 1.0(12) . . . . ?
C22 C23 N7 C26 -178.1(7) . . . . ?
C24 C23 N7 Na2 178.9(6) . . . . ?
C22 C23 N7 Na2 -0.2(9) . . . . ?
C25 C26 N7 C23 -2.3(14) . . . . ?
C25 C26 N7 Na2 -179.8(8) . . . . ?
C23 C24 N8 C25 0.8(15) . . . . ?
C26 C25 N8 C24 -2.1(17) . . . . ?
C32 C34 N9 N10 177.4(6) . . . . ?
C32 C34 N9 Mn2 -4.6(10) . . . . ?
O9 C35 N10 N9 -0.3(10) . . . . ?
C36 C35 N10 N9 178.8(6) . . . . ?
C34 N9 N10 C35 173.8(6) . . . . ?
Mn2 N9 N10 C35 -4.5(7) . . . . ?
C37 C36 N11 C39 -2.6(13) . . . . ?
C35 C36 N11 C39 176.9(8) . . . . ?
C37 C36 N11 Na2 171.8(7) . . . . ?
C35 C36 N11 Na2 -8.7(9) . . . . ?
C38 C39 N11 C36 0.1(15) . . . . ?
C38 C39 N11 Na2 -173.6(8) . . . . ?
C39 C38 N12 C37 -2(2) . . . . ?
C36 C37 N12 C38 -0.3(17) . . . . ?

_refine_diff_density_max         0.734
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.073




