#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:56:27 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/90/7129016.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_7129016
loop_
_publ_author_name
'Shylin, Sergii I.'
'Pogrebetsky, James L.'
'Husak, Alina O.'
'Bykov, Dmytro'
'Mokhir, Andriy'
'Hampel, Frank'
'Shova, Sergiu'
'Ozarowski, Andrew'
'Gumienna-Kontecka, Elzbieta'
'Fritsky, Igor O.'
_publ_section_title
;
 Expanding manganese(IV) aqueous chemistry: unusually stable water-soluble
 hexahydrazide clathrochelate complexes.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11060
_journal_page_last               11063
_journal_paper_doi               10.1039/d1cc04870h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C12 H20 Mn N12 Na2 O10, 3(H2 O)'
_chemical_formula_sum            'C12 H26 Mn N12 Na2 O13'
_chemical_formula_weight         647.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-06-12 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                106.127(7)
_cell_angle_beta                 93.290(6)
_cell_angle_gamma                106.007(6)
_cell_formula_units_Z            2
_cell_length_a                   9.9513(7)
_cell_length_b                   11.2457(8)
_cell_length_c                   11.7458(9)
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      28.3530
_cell_measurement_theta_min      2.4340
_cell_volume                     1200.93(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      160(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8613
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.824
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         204
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       prism
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0379P)²+0.5447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3607
_reflns_number_total             4238
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04870h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7129015--7129016.cif.'
_cod_original_cell_volume        1200.93(16)
_cod_database_code               7129016
_shelx_shelxl_version_number     2018/1
_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'
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 0.67899(4) 0.31945(3) 0.55543(3) 0.00985(11) Uani 1 1 d . . . . .
Na1 Na 1.18981(10) 0.29733(10) 0.74729(9) 0.0186(2) Uani 1 1 d . . . . .
Na2 Na 1.10574(10) 0.10000(10) 0.41283(8) 0.0179(2) Uani 1 1 d . . . . .
O1 O 0.96545(17) 0.12977(17) 0.55788(15) 0.0168(4) Uani 1 1 d . . . . .
O2 O 0.93929(18) 0.25957(18) 0.79311(15) 0.0212(4) Uani 1 1 d . . . . .
O3 O 0.81201(19) 0.59907(17) 0.39924(15) 0.0200(4) Uani 1 1 d . . . . .
O4 O 0.7638(2) 0.70957(17) 0.63686(15) 0.0208(4) Uani 1 1 d . . . . .
O5 O 0.32456(17) 0.04713(17) 0.35841(15) 0.0167(4) Uani 1 1 d . . . . .
O6 O 0.27542(17) 0.15883(16) 0.59219(15) 0.0154(4) Uani 1 1 d . . . . .
O1W O 1.1259(2) 0.7195(2) 0.98337(16) 0.0296(5) Uani 1 1 d . . . . .
H1O H 1.059207 0.735827 0.947967 0.044 Uiso 1 1 d R U . . .
H1P H 1.102728 0.706122 1.048358 0.044 Uiso 1 1 d R U . . .
O2W O 0.6514(2) 0.05405(19) 0.88688(17) 0.0297(5) Uani 1 1 d . . . . .
H2O H 0.648375 0.031316 0.813664 0.045 Uiso 1 1 d R U . . .
H2P H 0.719409 0.124179 0.915828 0.045 Uiso 1 1 d R U . . .
O3W O 0.90887(19) 0.79473(18) 0.89179(16) 0.0243(4) Uani 1 1 d . . . . .
H3O H 0.848509 0.733508 0.837625 0.036 Uiso 1 1 d R U . . .
H3P H 0.926213 0.864343 0.872302 0.036 Uiso 1 1 d R U . . .
O4W O 1.2152(2) 0.20407(19) 0.90047(16) 0.0263(5) Uani 1 1 d . . . . .
H4O H 1.281009 0.172231 0.912593 0.039 Uiso 1 1 d R U . . .
H4P H 1.174536 0.217730 0.962471 0.039 Uiso 1 1 d R U . . .
O5W O 1.2514(2) 0.52383(19) 0.86962(16) 0.0287(5) Uani 1 1 d . . . . .
H5O H 1.182154 0.551778 0.888739 0.043 Uiso 1 1 d R U . . .
H5P H 1.304214 0.561619 0.827659 0.043 Uiso 1 1 d R U . . .
O6W O 1.0319(2) -0.00018(19) 0.20310(16) 0.0272(5) Uani 1 1 d . . . . .
H6O H 1.076910 -0.055603 0.193427 0.033 Uiso 1 1 d R U . . .
H6P H 0.946441 -0.054410 0.189109 0.041 Uiso 1 1 d R U . . .
O7W O 0.4087(2) 0.1037(2) 0.96550(19) 0.0422(6) Uani 1 1 d . . . . .
H7O H 0.485895 0.095965 0.941561 0.063 Uiso 1 1 d R U . . .
H7P H 0.389797 0.064734 1.017871 0.063 Uiso 1 1 d R U . . .
N1 N 0.8445(2) 0.2624(2) 0.50743(17) 0.0128(4) Uani 1 1 d . . . . .
N2 N 0.7376(2) 0.2812(2) 0.70220(17) 0.0121(4) Uani 1 1 d . . . . .
N3 N 0.6956(2) 0.40322(19) 0.42733(17) 0.0125(4) Uani 1 1 d . . . . .
N4 N 0.7426(2) 0.50467(19) 0.65273(17) 0.0121(4) Uani 1 1 d . . . . .
N5 N 0.5612(2) 0.15827(19) 0.43441(17) 0.0125(4) Uani 1 1 d . . . . .
N6 N 0.4945(2) 0.30902(19) 0.61175(17) 0.0122(4) Uani 1 1 d . . . . .
N7 N 0.8579(2) 0.2129(2) 0.38479(18) 0.0138(5) Uani 1 1 d . . . . .
N8 N 0.7040(2) 0.3418(2) 0.81597(17) 0.0137(5) Uani 1 1 d . . . . .
N9 N 0.7197(2) 0.3364(2) 0.31223(17) 0.0144(5) Uani 1 1 d . . . . .
N10 N 0.7101(2) 0.5450(2) 0.77115(17) 0.0135(5) Uani 1 1 d . . . . .
N11 N 0.6004(2) 0.1150(2) 0.31884(18) 0.0140(5) Uani 1 1 d . . . . .
N12 N 0.4837(2) 0.3695(2) 0.73414(17) 0.0137(5) Uani 1 1 d . . . . .
C1 C 0.8956(2) 0.2072(2) 0.5807(2) 0.0125(5) Uani 1 1 d . . . . .
C2 C 0.8588(3) 0.2525(2) 0.7049(2) 0.0144(5) Uani 1 1 d . . . . .
C3 C 0.7577(2) 0.5330(2) 0.4619(2) 0.0140(5) Uani 1 1 d . . . . .
C4 C 0.7548(3) 0.5936(2) 0.5944(2) 0.0143(5) Uani 1 1 d . . . . .
C5 C 0.4208(3) 0.1253(2) 0.4372(2) 0.0132(5) Uani 1 1 d . . . . .
C6 C 0.3887(2) 0.2004(2) 0.5571(2) 0.0123(5) Uani 1 1 d . . . . .
C7 C 0.8577(3) 0.3093(2) 0.3234(2) 0.0154(5) Uani 1 1 d . . . . .
H7A H 0.881868 0.279032 0.243828 0.019 Uiso 1 1 calc R U . . .
H7B H 0.930336 0.389718 0.366570 0.019 Uiso 1 1 calc R U . . .
C8 C 0.7693(3) 0.4837(2) 0.8485(2) 0.0156(5) Uani 1 1 d . . . . .
H8A H 0.757784 0.522784 0.930528 0.019 Uiso 1 1 calc R U . . .
H8B H 0.869854 0.501813 0.844936 0.019 Uiso 1 1 calc R U . . .
C9 C 0.6060(3) 0.2144(2) 0.2580(2) 0.0159(6) Uani 1 1 d . . . . .
H9A H 0.617540 0.179048 0.175209 0.019 Uiso 1 1 calc R U . . .
H9B H 0.516414 0.232970 0.258175 0.019 Uiso 1 1 calc R U . . .
C10 C 0.5552(3) 0.5098(2) 0.7678(2) 0.0156(5) Uani 1 1 d . . . . .
H10A H 0.534549 0.550701 0.846263 0.019 Uiso 1 1 calc R U . . .
H10B H 0.516581 0.544636 0.711275 0.019 Uiso 1 1 calc R U . . .
C11 C 0.7386(3) 0.0931(2) 0.3272(2) 0.0148(5) Uani 1 1 d . . . . .
H11A H 0.755730 0.053036 0.247182 0.018 Uiso 1 1 calc R U . . .
H11B H 0.736124 0.032449 0.372401 0.018 Uiso 1 1 calc R U . . .
C12 C 0.5505(3) 0.3115(3) 0.8115(2) 0.0150(5) Uani 1 1 d . . . . .
H12A H 0.529460 0.341766 0.892182 0.018 Uiso 1 1 calc R U . . .
H12B H 0.508498 0.217833 0.782791 0.018 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N6 Mn1 N5 80.37(8) . . ?
N6 Mn1 N3 109.71(8) . . ?
N5 Mn1 N3 87.78(8) . . ?
N6 Mn1 N4 87.41(8) . . ?
N5 Mn1 N4 158.42(8) . . ?
N3 Mn1 N4 79.64(8) . . ?
N6 Mn1 N2 86.82(8) . . ?
N5 Mn1 N2 110.04(8) . . ?
N3 Mn1 N2 157.88(9) . . ?
N4 Mn1 N2 86.76(8) . . ?
N6 Mn1 N1 157.67(8) . . ?
N5 Mn1 N1 86.94(8) . . ?
N3 Mn1 N1 87.90(8) . . ?
N4 Mn1 N1 109.84(8) . . ?
N2 Mn1 N1 80.35(8) . . ?
O3 Na1 O4W 174.43(8) 2_766 . ?
O3 Na1 O6 80.26(6) 2_766 1_655 ?
O4W Na1 O6 99.01(7) . 1_655 ?
O3 Na1 O5W 78.70(7) 2_766 . ?
O4W Na1 O5W 98.72(7) . . ?
O6 Na1 O5W 139.97(8) 1_655 . ?
O3 Na1 O2 101.75(7) 2_766 . ?
O4W Na1 O2 83.13(7) . . ?
O6 Na1 O2 127.24(7) 1_655 . ?
O5W Na1 O2 90.36(7) . . ?
O3 Na1 N12 81.75(6) 2_766 1_655 ?
O4W Na1 N12 93.02(7) . 1_655 ?
O6 Na1 N12 61.78(6) 1_655 1_655 ?
O5W Na1 N12 81.71(7) . 1_655 ?
O2 Na1 N12 170.58(7) . 1_655 ?
O3 Na1 O1 72.84(6) 2_766 . ?
O4W Na1 O1 112.11(7) . . ?
O6 Na1 O1 68.58(6) 1_655 . ?
O5W Na1 O1 134.29(6) . . ?
O2 Na1 O1 62.25(6) . . ?
N12 Na1 O1 127.11(6) 1_655 . ?
O1 Na2 O6W 127.21(8) . . ?
O1 Na2 O4 117.20(7) . 2_766 ?
O6W Na2 O4 86.52(7) . 2_766 ?
O1 Na2 O6 79.11(6) . 1_655 ?
O6W Na2 O6 151.13(7) . 1_655 ?
O4 Na2 O6 90.99(7) 2_766 1_655 ?
O1 Na2 O5 145.95(7) . 1_655 ?
O6W Na2 O5 81.50(7) . 1_655 ?
O4 Na2 O5 77.92(6) 2_766 1_655 ?
O6 Na2 O5 69.88(6) 1_655 1_655 ?
O1 Na2 O1 79.63(6) . 2_756 ?
O6W Na2 O1 89.13(7) . 2_756 ?
O4 Na2 O1 161.31(7) 2_766 2_756 ?
O6 Na2 O1 84.10(6) 1_655 2_756 ?
O5 Na2 O1 83.46(6) 1_655 2_756 ?
O1 Na2 C6 101.36(7) . 1_655 ?
O6W Na2 C6 131.31(7) . 1_655 ?
O4 Na2 C6 72.40(7) 2_766 1_655 ?
O6 Na2 C6 24.19(6) 1_655 1_655 ?
O5 Na2 C6 51.80(6) 1_655 1_655 ?
O1 Na2 C6 97.32(6) 2_756 1_655 ?
O1 Na2 C5 129.43(7) . 1_655 ?
O6W Na2 C5 102.35(7) . 1_655 ?
O4 Na2 C5 70.10(7) 2_766 1_655 ?
O6 Na2 C5 50.33(6) 1_655 1_655 ?
O5 Na2 C5 22.91(6) 1_655 1_655 ?
O1 Na2 C5 93.18(6) 2_756 1_655 ?
C6 Na2 C5 29.42(6) 1_655 1_655 ?
O1 Na2 Na2 43.08(5) . 2_756 ?
O6W Na2 Na2 110.83(7) . 2_756 ?
O4 Na2 Na2 159.14(7) 2_766 2_756 ?
O6 Na2 Na2 79.29(5) 1_655 2_756 ?
O5 Na2 Na2 115.00(6) 1_655 2_756 ?
O1 Na2 Na2 36.55(4) 2_756 2_756 ?
C6 Na2 Na2 101.99(6) 1_655 2_756 ?
C5 Na2 Na2 115.03(6) 1_655 2_756 ?
O1 Na2 H6O 136.4 . . ?
O6W Na2 H6O 18.7 . . ?
O4 Na2 H6O 93.5 2_766 . ?
O6 Na2 H6O 133.7 1_655 . ?
O5 Na2 H6O 66.1 1_655 . ?
O1 Na2 H6O 77.3 2_756 . ?
C6 Na2 H6O 117.9 1_655 . ?
C5 Na2 H6O 88.5 1_655 . ?
Na2 Na2 H6O 106.6 2_756 . ?
C1 O1 Na2 128.84(16) . . ?
C1 O1 Na2 125.01(15) . 2_756 ?
Na2 O1 Na2 100.37(6) . 2_756 ?
C1 O1 Na1 91.83(15) . . ?
Na2 O1 Na1 96.01(6) . . ?
Na2 O1 Na1 107.56(6) 2_756 . ?
C2 O2 Na1 110.34(15) . . ?
C3 O3 Na1 154.87(17) . 2_766 ?
C4 O4 Na2 131.46(17) . 2_766 ?
C5 O5 Na2 105.64(15) . 1_455 ?
C6 O6 Na1 121.42(16) . 1_455 ?
C6 O6 Na2 102.02(14) . 1_455 ?
Na1 O6 Na2 105.23(7) 1_455 1_455 ?
H1O O1W H1P 109.4 . . ?
H2O O2W H2P 107.7 . . ?
H3O O3W H3P 109.5 . . ?
Na1 O4W H4O 125.4 . . ?
Na1 O4W H4P 122.8 . . ?
H4O O4W H4P 109.5 . . ?
Na1 O5W H5O 115.6 . . ?
Na1 O5W H5P 101.4 . . ?
H5O O5W H5P 115.7 . . ?
Na2 O6W H6O 97.4 . . ?
Na2 O6W H6P 110.6 . . ?
H6O O6W H6P 97.9 . . ?
H7O O7W H7P 109.4 . . ?
C1 N1 N7 114.95(18) . . ?
C1 N1 Mn1 114.72(16) . . ?
N7 N1 Mn1 121.24(14) . . ?
C2 N2 N8 115.38(19) . . ?
C2 N2 Mn1 115.33(16) . . ?
N8 N2 Mn1 121.76(13) . . ?
C3 N3 N9 114.3(2) . . ?
C3 N3 Mn1 116.53(16) . . ?
N9 N3 Mn1 120.13(14) . . ?
C4 N4 N10 114.25(19) . . ?
C4 N4 Mn1 117.54(16) . . ?
N10 N4 Mn1 121.21(15) . . ?
C5 N5 N11 114.7(2) . . ?
C5 N5 Mn1 116.93(16) . . ?
N11 N5 Mn1 121.23(15) . . ?
C6 N6 N12 114.2(2) . . ?
C6 N6 Mn1 116.47(16) . . ?
N12 N6 Mn1 121.76(15) . . ?
N1 N7 C7 110.40(18) . . ?
N1 N7 C11 109.28(18) . . ?
C7 N7 C11 109.71(18) . . ?
N2 N8 C12 110.03(19) . . ?
N2 N8 C8 109.42(18) . . ?
C12 N8 C8 109.74(18) . . ?
N3 N9 C9 111.09(19) . . ?
N3 N9 C7 109.37(17) . . ?
C9 N9 C7 109.77(19) . . ?
N4 N10 C8 110.91(17) . . ?
N4 N10 C10 109.49(18) . . ?
C8 N10 C10 109.51(19) . . ?
N5 N11 C11 111.33(18) . . ?
N5 N11 C9 108.89(17) . . ?
C11 N11 C9 109.26(19) . . ?
N6 N12 C10 109.94(18) . . ?
N6 N12 C12 108.86(17) . . ?
C10 N12 C12 109.82(19) . . ?
N6 N12 Na1 104.92(13) . 1_455 ?
C10 N12 Na1 115.41(13) . 1_455 ?
C12 N12 Na1 107.63(14) . 1_455 ?
O1 C1 N1 128.6(2) . . ?
O1 C1 C2 120.4(2) . . ?
N1 C1 C2 110.96(19) . . ?
O2 C2 N2 128.8(2) . . ?
O2 C2 C1 119.7(2) . . ?
N2 C2 C1 111.5(2) . . ?
O3 C3 N3 127.2(2) . . ?
O3 C3 C4 121.6(2) . . ?
N3 C3 C4 111.2(2) . . ?
O4 C4 N4 127.7(2) . . ?
O4 C4 C3 121.8(2) . . ?
N4 C4 C3 110.5(2) . . ?
O5 C5 N5 128.5(2) . . ?
O5 C5 C6 121.0(2) . . ?
N5 C5 C6 110.5(2) . . ?
O5 C5 Na2 51.45(12) . 1_455 ?
N5 C5 Na2 166.21(16) . 1_455 ?
C6 C5 Na2 71.45(12) . 1_455 ?
O6 C6 N6 128.0(2) . . ?
O6 C6 C5 120.2(2) . . ?
N6 C6 C5 111.8(2) . . ?
O6 C6 Na2 53.79(12) . 1_455 ?
N6 C6 Na2 143.49(15) . 1_455 ?
C5 C6 Na2 79.13(13) . 1_455 ?
N7 C7 N9 113.91(19) . . ?
N7 C7 H7A 108.8 . . ?
N9 C7 H7A 108.8 . . ?
N7 C7 H7B 108.8 . . ?
N9 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N10 C8 N8 114.0(2) . . ?
N10 C8 H8A 108.7 . . ?
N8 C8 H8A 108.7 . . ?
N10 C8 H8B 108.7 . . ?
N8 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N9 C9 N11 114.36(19) . . ?
N9 C9 H9A 108.7 . . ?
N11 C9 H9A 108.7 . . ?
N9 C9 H9B 108.7 . . ?
N11 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N12 C10 N10 114.28(18) . . ?
N12 C10 H10A 108.7 . . ?
N10 C10 H10A 108.7 . . ?
N12 C10 H10B 108.7 . . ?
N10 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N11 C11 N7 114.06(19) . . ?
N11 C11 H11A 108.7 . . ?
N7 C11 H11A 108.7 . . ?
N11 C11 H11B 108.7 . . ?
N7 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N8 C12 N12 114.35(19) . . ?
N8 C12 H12A 108.7 . . ?
N12 C12 H12A 108.7 . . ?
N8 C12 H12B 108.7 . . ?
N12 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
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 N6 1.9708(19) . ?
Mn1 N5 1.971(2) . ?
Mn1 N3 1.977(2) . ?
Mn1 N4 1.978(2) . ?
Mn1 N2 1.9829(19) . ?
Mn1 N1 1.9831(19) . ?
Na1 O3 2.3327(19) 2_766 ?
Na1 O4W 2.354(2) . ?
Na1 O6 2.4091(19) 1_655 ?
Na1 O5W 2.436(2) . ?
Na1 O2 2.526(2) . ?
Na1 N12 2.837(2) 1_655 ?
Na1 O1 2.875(2) . ?
Na2 O1 2.2755(19) . ?
Na2 O6W 2.381(2) . ?
Na2 O4 2.421(2) 2_766 ?
Na2 O6 2.4348(19) 1_655 ?
Na2 O5 2.4832(18) 1_655 ?
Na2 O1 2.609(2) 2_756 ?
Na2 C6 2.952(3) 1_655 ?
Na2 C5 3.058(3) 1_655 ?
Na2 Na2 3.758(2) 2_756 ?
Na2 H6O 2.6303 . ?
O1 C1 1.240(3) . ?
O2 C2 1.243(3) . ?
O3 C3 1.231(3) . ?
O4 C4 1.235(3) . ?
O5 C5 1.236(3) . ?
O6 C6 1.237(3) . ?
O1W H1O 0.8513 . ?
O1W H1P 0.8506 . ?
O2W H2O 0.8225 . ?
O2W H2P 0.8521 . ?
O3W H3O 0.8511 . ?
O3W H3P 0.8512 . ?
O4W H4O 0.8513 . ?
O4W H4P 0.8505 . ?
O5W H5O 0.8500 . ?
O5W H5P 0.8499 . ?
O6W H6O 0.8500 . ?
O6W H6P 0.8743 . ?
O7W H7O 0.8513 . ?
O7W H7P 0.8505 . ?
N1 C1 1.343(3) . ?
N1 N7 1.421(3) . ?
N2 C2 1.333(3) . ?
N2 N8 1.426(3) . ?
N3 C3 1.349(3) . ?
N3 N9 1.422(3) . ?
N4 C4 1.345(3) . ?
N4 N10 1.423(3) . ?
N5 C5 1.348(3) . ?
N5 N11 1.425(3) . ?
N6 C6 1.338(3) . ?
N6 N12 1.434(3) . ?
N7 C7 1.460(3) . ?
N7 C11 1.484(3) . ?
N8 C12 1.465(3) . ?
N8 C8 1.474(3) . ?
N9 C9 1.464(3) . ?
N9 C7 1.493(3) . ?
N10 C8 1.469(3) . ?
N10 C10 1.478(3) . ?
N11 C11 1.465(3) . ?
N11 C9 1.475(3) . ?
N12 C10 1.468(3) . ?
N12 C12 1.481(3) . ?
C1 C2 1.508(3) . ?
C3 C4 1.522(3) . ?
C5 C6 1.529(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1O O3W 0.85 1.95 2.790(2) 170.6 . yes
O1W H1P O2 0.85 1.89 2.703(2) 159.5 2_767 yes
O1W H1P N8 0.85 2.69 3.160(3) 116.4 2_767 yes
O2W H2O O5 0.82 2.03 2.839(3) 165.9 2_656 yes
O2W H2O N11 0.82 2.67 3.140(3) 117.5 2_656 yes
O2W H2P O1W 0.85 2.00 2.839(3) 167.8 2_767 yes
O3W H3O O4 0.85 2.37 3.019(2) 132.9 . yes
O3W H3O N10 0.85 2.08 2.865(3) 152.2 . yes
O3W H3P O6W 0.85 1.93 2.772(3) 168.5 2_766 yes
O4W H4O O7W 0.85 1.82 2.660(2) 169.0 1_655 yes
O4W H4P O3W 0.85 1.97 2.795(3) 164.2 2_767 yes
O5W H5O O1W 0.85 2.14 2.875(3) 143.9 . yes
O5W H5P N9 0.85 2.29 2.967(3) 137.3 2_766 yes
O6W H6P O4W 0.87 1.96 2.789(3) 157.0 2_756 yes
O7W H7O O2W 0.85 1.93 2.777(3) 172.2 . yes
O7W H7P O2W 0.85 1.95 2.785(3) 168.7 2_657 yes
C8 H8A O5W 0.97 2.54 3.352(3) 140.7 2_767 yes
C11 H11B O6 0.97 2.28 3.198(3) 158.5 2_656 yes
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
C1 N1 N7 C7 -155.9(2) . . . . ?
Mn1 N1 N7 C7 58.8(2) . . . . ?
C1 N1 N7 C11 83.4(2) . . . . ?
Mn1 N1 N7 C11 -61.9(2) . . . . ?
C2 N2 N8 C12 -152.1(2) . . . . ?
Mn1 N2 N8 C12 59.6(2) . . . . ?
C2 N2 N8 C8 87.2(2) . . . . ?
Mn1 N2 N8 C8 -61.0(2) . . . . ?
C3 N3 N9 C9 -154.50(19) . . . . ?
Mn1 N3 N9 C9 59.5(2) . . . . ?
C3 N3 N9 C7 84.2(2) . . . . ?
Mn1 N3 N9 C7 -61.8(2) . . . . ?
C4 N4 N10 C8 -150.0(2) . . . . ?
Mn1 N4 N10 C8 60.0(2) . . . . ?
C4 N4 N10 C10 89.0(2) . . . . ?
Mn1 N4 N10 C10 -60.9(2) . . . . ?
C5 N5 N11 C11 -151.1(2) . . . . ?
Mn1 N5 N11 C11 59.4(2) . . . . ?
C5 N5 N11 C9 88.3(2) . . . . ?
Mn1 N5 N11 C9 -61.1(2) . . . . ?
C6 N6 N12 C10 -152.40(19) . . . . ?
Mn1 N6 N12 C10 59.0(2) . . . . ?
C6 N6 N12 C12 87.3(2) . . . . ?
Mn1 N6 N12 C12 -61.3(2) . . . . ?
C6 N6 N12 Na1 -27.72(19) . . . 1_455 ?
Mn1 N6 N12 Na1 -176.27(10) . . . 1_455 ?
Na2 O1 C1 N1 24.6(4) . . . . ?
Na2 O1 C1 N1 -123.2(2) 2_756 . . . ?
Na1 O1 C1 N1 123.8(3) . . . . ?
Na2 O1 C1 C2 -154.72(17) . . . . ?
Na2 O1 C1 C2 57.5(3) 2_756 . . . ?
Na1 O1 C1 C2 -55.5(2) . . . . ?
N7 N1 C1 O1 8.5(4) . . . . ?
Mn1 N1 C1 O1 156.0(2) . . . . ?
N7 N1 C1 C2 -172.2(2) . . . . ?
Mn1 N1 C1 C2 -24.6(3) . . . . ?
Na1 O2 C2 N2 -152.4(2) . . . . ?
Na1 O2 C2 C1 27.0(3) . . . . ?
N8 N2 C2 O2 7.8(4) . . . . ?
Mn1 N2 C2 O2 158.2(2) . . . . ?
N8 N2 C2 C1 -171.64(19) . . . . ?
Mn1 N2 C2 C1 -21.3(3) . . . . ?
O1 C1 C2 O2 29.8(4) . . . . ?
N1 C1 C2 O2 -149.7(2) . . . . ?
O1 C1 C2 N2 -150.7(2) . . . . ?
N1 C1 C2 N2 29.9(3) . . . . ?
Na1 O3 C3 N3 73.8(5) 2_766 . . . ?
Na1 O3 C3 C4 -106.6(4) 2_766 . . . ?
N9 N3 C3 O3 12.0(3) . . . . ?
Mn1 N3 C3 O3 159.3(2) . . . . ?
N9 N3 C3 C4 -167.60(17) . . . . ?
Mn1 N3 C3 C4 -20.3(2) . . . . ?
Na2 O4 C4 N4 144.8(2) 2_766 . . . ?
Na2 O4 C4 C3 -34.7(3) 2_766 . . . ?
N10 N4 C4 O4 12.7(4) . . . . ?
Mn1 N4 C4 O4 163.8(2) . . . . ?
N10 N4 C4 C3 -167.81(19) . . . . ?
Mn1 N4 C4 C3 -16.7(2) . . . . ?
O3 C3 C4 O4 23.3(4) . . . . ?
N3 C3 C4 O4 -157.0(2) . . . . ?
O3 C3 C4 N4 -156.2(2) . . . . ?
N3 C3 C4 N4 23.4(3) . . . . ?
Na2 O5 C5 N5 -162.3(2) 1_455 . . . ?
Na2 O5 C5 C6 17.5(2) 1_455 . . . ?
N11 N5 C5 O5 12.5(3) . . . . ?
Mn1 N5 C5 O5 163.3(2) . . . . ?
N11 N5 C5 C6 -167.42(18) . . . . ?
Mn1 N5 C5 C6 -16.6(2) . . . . ?
N11 N5 C5 Na2 -71.8(8) . . . 1_455 ?
Mn1 N5 C5 Na2 79.0(8) . . . 1_455 ?
Na1 O6 C6 N6 17.4(3) 1_455 . . . ?
Na2 O6 C6 N6 133.8(2) 1_455 . . . ?
Na1 O6 C6 C5 -162.25(15) 1_455 . . . ?
Na2 O6 C6 C5 -45.8(2) 1_455 . . . ?
Na1 O6 C6 Na2 -116.41(14) 1_455 . . 1_455 ?
N12 N6 C6 O6 12.3(3) . . . . ?
Mn1 N6 C6 O6 162.57(18) . . . . ?
N12 N6 C6 C5 -168.05(17) . . . . ?
Mn1 N6 C6 C5 -17.8(2) . . . . ?
N12 N6 C6 Na2 90.5(3) . . . 1_455 ?
Mn1 N6 C6 Na2 -119.3(2) . . . 1_455 ?
O5 C5 C6 O6 21.7(3) . . . . ?
N5 C5 C6 O6 -158.4(2) . . . . ?
Na2 C5 C6 O6 36.12(17) 1_455 . . . ?
O5 C5 C6 N6 -158.0(2) . . . . ?
N5 C5 C6 N6 21.9(3) . . . . ?
Na2 C5 C6 N6 -143.58(18) 1_455 . . . ?
O5 C5 C6 Na2 -14.4(2) . . . 1_455 ?
N5 C5 C6 Na2 165.51(17) . . . 1_455 ?
N1 N7 C7 N9 -67.5(2) . . . . ?
C11 N7 C7 N9 53.0(3) . . . . ?
N3 N9 C7 N7 69.3(3) . . . . ?
C9 N9 C7 N7 -52.8(3) . . . . ?
N4 N10 C8 N8 -66.9(3) . . . . ?
C10 N10 C8 N8 54.0(3) . . . . ?
N2 N8 C8 N10 66.8(2) . . . . ?
C12 N8 C8 N10 -54.1(3) . . . . ?
N3 N9 C9 N11 -67.8(2) . . . . ?
C7 N9 C9 N11 53.3(3) . . . . ?
N5 N11 C9 N9 67.5(2) . . . . ?
C11 N11 C9 N9 -54.2(3) . . . . ?
N6 N12 C10 N10 -67.1(2) . . . . ?
C12 N12 C10 N10 52.7(3) . . . . ?
Na1 N12 C10 N10 174.56(14) 1_455 . . . ?
N4 N10 C10 N12 68.2(2) . . . . ?
C8 N10 C10 N12 -53.6(3) . . . . ?
N5 N11 C11 N7 -66.0(3) . . . . ?
C9 N11 C11 N7 54.3(3) . . . . ?
N1 N7 C11 N11 66.7(2) . . . . ?
C7 N7 C11 N11 -54.4(3) . . . . ?
N2 N8 C12 N12 -67.3(2) . . . . ?
C8 N8 C12 N12 53.1(3) . . . . ?
N6 N12 C12 N8 67.8(3) . . . . ?
C10 N12 C12 N8 -52.6(3) . . . . ?
Na1 N12 C12 N8 -179.03(16) 1_455 . . . ?
