#------------------------------------------------------------------------------
#$Date: 2021-10-01 02:05:21 +0300 (Fri, 01 Oct 2021) $
#$Revision: 269410 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708483.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_7708483
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 H33 Mn3 N18 Na2 O12'
_chemical_formula_weight         1180.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 108.322(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5604(10)
_cell_length_b                   19.6759(14)
_cell_length_c                   20.1662(14)
_cell_measurement_reflns_used    2877
_cell_measurement_temperature    136(4)
_cell_measurement_theta_max      67.0760
_cell_measurement_theta_min      3.7540
_cell_volume                     5861.2(7)
_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_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      136(4)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.248
_diffrn_reflns_theta_max         67.248
_diffrn_reflns_theta_min         3.221
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         10488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.789
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0660
_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          0.1925
_refine_ls_wR_factor_ref         0.2515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6345
_reflns_number_total             10488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01237a2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7708483
_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   0.649
_shelx_estimated_absorpt_t_max   0.683
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'
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 . . . . .
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'
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_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_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) . . . . ?
