#------------------------------------------------------------------------------
#$Date: 2023-09-07 08:44:46 +0300 (Thu, 07 Sep 2023) $
#$Revision: 286259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/71/4327169.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_4327169
loop_
_publ_author_name
'Arpita Saha'
'Khalil A. Abboud'
'George Christou'
_publ_section_title
;
 New Mixed-Valent Mn Clusters from the Use of
 N,N,N',N'-Tetrakis(2-hydroxyethyl)ethylenediamine (edteH4): Mn3, Mn4,
 Mn6, and Mn10
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12774
_journal_page_last               12784
_journal_paper_doi               10.1021/ic201916d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C50 H94 Mn10 N26 Na2 O28'
_chemical_formula_weight         2102.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-06-24 # Formatted by publCIF
;
_cell_angle_alpha                90.132(4)
_cell_angle_beta                 96.501(3)
_cell_angle_gamma                115.491(3)
_cell_formula_units_Z            1
_cell_length_a                   12.682(2)
_cell_length_b                   12.716(2)
_cell_length_c                   14.595(3)
_cell_measurement_reflns_used    139
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     2107.5(6)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.14 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13607
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       plates
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0641P)²+0.0072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                7541
_reflns_number_total             9403
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic201916d_si_002_4.cif
_cod_data_source_block           saha34
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C25 H47 Mn5 N13 Na O14'
_cod_original_formula_weight         1051.45
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2107.5(7)
_cod_database_code               4327169
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.63305(3) 0.71601(4) -0.56572(3) 0.01473(11) Uani 1 1 d .
Mn2 Mn 0.42252(3) 0.55668(4) -0.45190(3) 0.01427(10) Uani 1 1 d .
Mn3 Mn 0.25362(4) 0.42902(4) -0.33316(3) 0.01546(11) Uani 1 1 d .
Mn4 Mn 0.18846(4) 0.19934(4) -0.25315(3) 0.01665(11) Uani 1 1 d .
Mn5 Mn 0.44315(4) 0.37689(4) -0.21706(3) 0.01665(11) Uani 1 1 d .
Na1 Na 0.30531(11) 0.51877(11) -0.11501(8) 0.0253(3) Uani 1 1 d .
O1 O 0.58796(16) 0.59468(16) -0.45057(13) 0.0155(4) Uani 1 1 d .
O2 O 0.81632(16) 0.75995(16) -0.61822(13) 0.0172(4) Uani 1 1 d .
O3 O 0.44365(16) 0.65075(17) -0.55445(14) 0.0169(4) Uani 1 1 d .
O4 O 0.62799(17) 0.77225(16) -0.71103(13) 0.0172(4) Uani 1 1 d .
O5 O 0.44569(17) 0.70008(17) -0.35478(14) 0.0213(4) Uani 1 1 d .
O6 O 0.31119(17) 0.59849(17) -0.26252(14) 0.0214(4) Uani 1 1 d .
O7 O 0.25054(16) 0.48680(17) -0.45610(14) 0.0185(4) Uani 1 1 d .
O8 O 0.09102(17) 0.39608(18) -0.31591(14) 0.0215(4) Uani 1 1 d .
O9 O 0.03418(17) 0.22798(18) -0.24346(15) 0.0227(5) Uani 1 1 d .
O10 O 0.21444(18) 0.16045(18) -0.12613(14) 0.0239(5) Uani 1 1 d .
O11 O 0.40849(18) 0.26898(19) -0.09222(14) 0.0234(5) Uani 1 1 d .
O12 O 0.3834(2) 0.6845(2) -0.01544(16) 0.0329(5) Uani 1 1 d .
O13 O 0.40261(16) 0.44886(16) -0.35782(13) 0.0160(4) Uani 1 1 d .
O14 O 0.28373(16) 0.36153(16) -0.22186(13) 0.0159(4) Uani 1 1 d .
N1 N 0.7756(2) 0.8150(2) -0.44531(16) 0.0181(5) Uani 1 1 d .
N2 N 0.6086(2) 0.8859(2) -0.54940(17) 0.0196(5) Uani 1 1 d .
N3 N 0.1014(3) 0.4732(3) -0.0827(2) 0.0477(9) Uani 1 1 d .
N4 N 0.1007(2) 0.0319(2) -0.28858(18) 0.0261(6) Uani 1 1 d .
N5 N 0.0737(3) -0.0409(3) -0.2346(2) 0.0479(9) Uani 1 1 d .
N6 N 0.0445(6) -0.1160(3) -0.1859(3) 0.117(2) Uani 1 1 d .
N7 N 0.5039(2) 0.5265(2) -0.14245(18) 0.0236(6) Uani 1 1 d .
N8 N 0.5900(2) 0.5548(2) -0.08572(17) 0.0214(5) Uani 1 1 d .
N9 N 0.6718(3) 0.5857(3) -0.0319(2) 0.0351(7) Uani 1 1 d .
N10 N 0.5975(2) 0.3777(2) -0.21301(19) 0.0249(6) Uani 1 1 d .
N11 N 0.6961(2) 0.4536(2) -0.20783(18) 0.0245(6) Uani 1 1 d .
N12 N 0.7922(3) 0.5209(3) -0.2032(3) 0.0500(9) Uani 1 1 d .
N13 N 0.9288(4) 0.3488(4) 0.2731(4) 0.0747(13) Uani 1 1 d .
C1 C 0.6680(2) 0.6337(2) -0.3670(2) 0.0193(6) Uani 1 1 d .
H1A H 0.7279 0.6034 -0.3672 0.023 Uiso 1 1 calc R
H1B H 0.6246 0.6038 -0.3133 0.023 Uiso 1 1 calc R
C2 C 0.7280(3) 0.7667(3) -0.3590(2) 0.0215(6) Uani 1 1 d .
H2A H 0.6706 0.7962 -0.3452 0.026 Uiso 1 1 calc R
H2B H 0.7929 0.7935 -0.3073 0.026 Uiso 1 1 calc R
C3 C 0.9173(2) 0.8198(3) -0.5516(2) 0.0213(6) Uani 1 1 d .
H3A H 0.9520 0.9044 -0.5615 0.026 Uiso 1 1 calc R
H3B H 0.9773 0.7912 -0.5592 0.026 Uiso 1 1 calc R
C4 C 0.8831(2) 0.7996(3) -0.4544(2) 0.0215(6) Uani 1 1 d .
H4A H 0.8697 0.7195 -0.4386 0.026 Uiso 1 1 calc R
H4B H 0.9488 0.8550 -0.4101 0.026 Uiso 1 1 calc R
C5 C 0.7997(3) 0.9394(2) -0.4502(2) 0.0225(6) Uani 1 1 d .
H5A H 0.8483 0.9732 -0.5005 0.027 Uiso 1 1 calc R
H5B H 0.8458 0.9820 -0.3915 0.027 Uiso 1 1 calc R
C6 C 0.6885(3) 0.9568(3) -0.4670(2) 0.0229(6) Uani 1 1 d .
H6A H 0.6463 0.9352 -0.4119 0.028 Uiso 1 1 calc R
H6B H 0.7099 1.0404 -0.4760 0.028 Uiso 1 1 calc R
C7 C 0.3982(2) 0.7325(2) -0.5771(2) 0.0197(6) Uani 1 1 d .
H7A H 0.3225 0.7089 -0.5519 0.024 Uiso 1 1 calc R
H7B H 0.3827 0.7327 -0.6451 0.024 Uiso 1 1 calc R
C8 C 0.4833(2) 0.8553(2) -0.5386(2) 0.0219(6) Uani 1 1 d .
H8A H 0.4601 0.9122 -0.5704 0.026 Uiso 1 1 calc R
H8B H 0.4765 0.8621 -0.4721 0.026 Uiso 1 1 calc R
C9 C 0.5949(3) 0.8658(2) -0.7214(2) 0.0193(6) Uani 1 1 d .
H9A H 0.5080 0.8346 -0.7310 0.023 Uiso 1 1 calc R
H9B H 0.6261 0.9092 -0.7759 0.023 Uiso 1 1 calc R
C10 C 0.6445(3) 0.9470(2) -0.6346(2) 0.0210(6) Uani 1 1 d .
H10A H 0.7316 0.9845 -0.6298 0.025 Uiso 1 1 calc R
H10B H 0.6175 1.0093 -0.6401 0.025 Uiso 1 1 calc R
C11 C 0.3917(2) 0.6919(3) -0.2861(2) 0.0200(6) Uani 1 1 d .
C12 C 0.4212(3) 0.8005(3) -0.2257(2) 0.0283(7) Uani 1 1 d .
H12A H 0.3567 0.8246 -0.2391 0.034 Uiso 1 1 calc R
H12B H 0.4229 0.7798 -0.1604 0.034 Uiso 1 1 calc R
C13 C 0.5363(3) 0.9042(3) -0.2362(2) 0.0296(7) Uani 1 1 d .
H13A H 0.5466 0.9692 -0.1942 0.044 Uiso 1 1 calc R
H13B H 0.5352 0.9278 -0.3000 0.044 Uiso 1 1 calc R
H13C H 0.6016 0.8829 -0.2210 0.044 Uiso 1 1 calc R
C14 C 0.1608(3) 0.5118(3) -0.5038(3) 0.0325(8) Uani 1 1 d .
H14A H 0.0840 0.4563 -0.4880 0.049 Uiso 1 1 calc R
H14B H 0.1621 0.5050 -0.5705 0.049 Uiso 1 1 calc R
H14C H 0.1744 0.5914 -0.4858 0.049 Uiso 1 1 calc R
C15 C 0.0156(2) 0.3082(3) -0.2784(2) 0.0218(6) Uani 1 1 d .
C16 C -0.1054(3) 0.3055(3) -0.2819(3) 0.0350(8) Uani 1 1 d .
H16A H -0.0976 0.3769 -0.2486 0.042 Uiso 1 1 calc R
H16B H -0.1356 0.3075 -0.3472 0.042 Uiso 1 1 calc R
C17 C -0.1945(3) 0.2009(3) -0.2411(3) 0.0385(9) Uani 1 1 d .
H17A H -0.2700 0.2059 -0.2461 0.058 Uiso 1 1 calc R
H17B H -0.1669 0.1991 -0.1759 0.058 Uiso 1 1 calc R
H17C H -0.2049 0.1296 -0.2747 0.058 Uiso 1 1 calc R
C18 C 0.3105(3) 0.1957(3) -0.0724(2) 0.0245(7) Uani 1 1 d .
C19 C 0.3058(3) 0.1408(3) 0.0199(2) 0.0398(9) Uani 1 1 d .
H19A H 0.3523 0.0951 0.0208 0.048 Uiso 1 1 calc R
H19B H 0.3455 0.2044 0.0687 0.048 Uiso 1 1 calc R
C20 C 0.1913(5) 0.0658(7) 0.0442(5) 0.139(4) Uani 1 1 d .
H20A H 0.2000 0.0356 0.1049 0.208 Uiso 1 1 calc R
H20B H 0.1512 0.0006 -0.0021 0.208 Uiso 1 1 calc R
H20C H 0.1447 0.1103 0.0465 0.208 Uiso 1 1 calc R
C21 C 0.3243(4) 0.7441(4) 0.0205(3) 0.0542(11) Uani 1 1 d .
H21A H 0.3808 0.8110 0.0608 0.081 Uiso 1 1 calc R
H21B H 0.2638 0.6911 0.0562 0.081 Uiso 1 1 calc R
H21C H 0.2870 0.7715 -0.0304 0.081 Uiso 1 1 calc R
C22 C 0.0657(3) 0.3959(4) -0.0397(3) 0.0437(9) Uani 1 1 d .
C23 C 0.0220(5) 0.2951(5) 0.0162(4) 0.087(2) Uani 1 1 d .
H23A H -0.0582 0.2780 0.0279 0.131 Uiso 1 1 calc R
H23B H 0.0733 0.3118 0.0751 0.131 Uiso 1 1 calc R
H23C H 0.0215 0.2276 -0.0167 0.131 Uiso 1 1 calc R
C24 C 0.8859(3) 0.2786(3) 0.3525(3) 0.0441(10) Uani 1 1 d .
C25 C 0.8540(3) 0.2264(3) 0.4124(3) 0.0460(10) Uani 1 1 d .
H25A H 0.9213 0.2316 0.4556 0.069 Uiso 1 1 calc R
H25B H 0.8049 0.1447 0.3911 0.069 Uiso 1 1 calc R
H25C H 0.8073 0.2565 0.4436 0.069 Uiso 1 1 calc R
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'
N N 0.0061 0.0033 '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'
Mn Mn 0.3368 0.7283 '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'
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
O3 Mn1 O13 89.79(7) . 2_664
O3 Mn1 O1 71.03(7) . .
O13 Mn1 O1 80.48(7) 2_664 .
O3 Mn1 O4 97.57(7) . .
O13 Mn1 O4 80.11(7) 2_664 .
O1 Mn1 O4 157.47(7) . .
O3 Mn1 N1 122.37(8) . .
O13 Mn1 N1 129.23(8) 2_664 .
O1 Mn1 N1 75.77(8) . .
O4 Mn1 N1 125.92(8) . .
O3 Mn1 N2 76.66(8) . .
O13 Mn1 N2 151.67(8) 2_664 .
O1 Mn1 N2 117.01(8) . .
O4 Mn1 N2 77.24(8) . .
N1 Mn1 N2 78.47(9) . .
O3 Mn1 O2 164.34(7) . .
O13 Mn1 O2 77.98(7) 2_664 .
O1 Mn1 O2 115.72(7) . .
O4 Mn1 O2 70.93(7) . .
N1 Mn1 O2 73.26(8) . .
N2 Mn1 O2 109.86(8) . .
O3 Mn1 Mn2 34.81(5) . .
O13 Mn1 Mn2 85.59(5) 2_664 .
O1 Mn1 Mn2 36.28(5) . .
O4 Mn1 Mn2 130.39(5) . .
N1 Mn1 Mn2 99.69(6) . .
N2 Mn1 Mn2 96.28(6) . .
O2 Mn1 Mn2 150.42(5) . .
O3 Mn1 Mn3 124.13(5) . 2_664
O13 Mn1 Mn3 34.34(5) 2_664 2_664
O1 Mn1 Mn3 92.57(5) . 2_664
O4 Mn1 Mn3 77.59(5) . 2_664
N1 Mn1 Mn3 102.74(6) . 2_664
N2 Mn1 Mn3 149.26(6) . 2_664
O2 Mn1 Mn3 44.33(5) . 2_664
Mn2 Mn1 Mn3 113.49(2) . 2_664
O3 Mn2 O13 173.34(8) . .
O3 Mn2 O1 84.79(8) . .
O13 Mn2 O1 93.15(8) . .
O3 Mn2 O7 100.90(8) . .
O13 Mn2 O7 80.11(8) . .
O1 Mn2 O7 168.89(8) . .
O3 Mn2 O5 92.95(8) . .
O13 Mn2 O5 93.59(8) . .
O1 Mn2 O5 97.02(8) . .
O7 Mn2 O5 92.24(8) . .
O3 Mn2 O1 88.69(8) . 2_664
O13 Mn2 O1 84.69(8) . 2_664
O1 Mn2 O1 78.94(8) . 2_664
O7 Mn2 O1 91.57(7) . 2_664
O5 Mn2 O1 175.50(7) . 2_664
O3 Mn2 Mn3 142.24(6) . .
O13 Mn2 Mn3 40.74(6) . .
O1 Mn2 Mn3 132.79(6) . .
O7 Mn2 Mn3 43.00(6) . .
O5 Mn2 Mn3 80.47(5) . .
O1 Mn2 Mn3 100.76(5) 2_664 .
O3 Mn2 Mn1 41.78(6) . .
O13 Mn2 Mn1 136.11(6) . .
O1 Mn2 Mn1 43.08(6) . .
O7 Mn2 Mn1 142.25(6) . .
O5 Mn2 Mn1 94.86(5) . .
O1 Mn2 Mn1 83.58(5) 2_664 .
Mn3 Mn2 Mn1 173.596(19) . .
O13 Mn3 O14 86.11(8) . .
O13 Mn3 O7 81.34(8) . .
O14 Mn3 O7 166.34(8) . .
O13 Mn3 O8 174.70(9) . .
O14 Mn3 O8 95.20(8) . .
O7 Mn3 O8 96.83(8) . .
O13 Mn3 O6 96.63(8) . .
O14 Mn3 O6 92.28(8) . .
O7 Mn3 O6 94.49(8) . .
O8 Mn3 O6 88.46(8) . .
O13 Mn3 O2 88.13(8) . 2_664
O14 Mn3 O2 78.79(8) . 2_664
O7 Mn3 O2 95.36(8) . 2_664
O8 Mn3 O2 87.09(8) . 2_664
O6 Mn3 O2 169.60(7) . 2_664
O13 Mn3 Mn2 41.51(6) . .
O14 Mn3 Mn2 125.90(6) . .
O7 Mn3 Mn2 43.54(6) . .
O8 Mn3 Mn2 138.30(6) . .
O6 Mn3 Mn2 83.70(5) . .
O2 Mn3 Mn2 105.80(5) 2_664 .
O13 Mn3 Mn4 95.60(6) . .
O14 Mn3 Mn4 39.35(6) . .
O7 Mn3 Mn4 136.62(6) . .
O8 Mn3 Mn4 82.29(6) . .
O6 Mn3 Mn4 128.70(6) . .
O2 Mn3 Mn4 41.28(5) 2_664 .
Mn2 Mn3 Mn4 132.950(19) . .
O13 Mn3 Mn5 49.25(6) . .
O14 Mn3 Mn5 36.98(5) . .
O7 Mn3 Mn5 130.55(6) . .
O8 Mn3 Mn5 132.18(6) . .
O6 Mn3 Mn5 93.21(6) . .
O2 Mn3 Mn5 82.88(5) 2_664 .
Mn2 Mn3 Mn5 89.22(2) . .
Mn4 Mn3 Mn5 59.974(15) . .
O13 Mn3 Mn1 41.83(6) . 2_664
O14 Mn3 Mn1 86.55(6) . 2_664
O7 Mn3 Mn1 80.52(6) . 2_664
O8 Mn3 Mn1 133.04(6) . 2_664
O6 Mn3 Mn1 138.45(5) . 2_664
O2 Mn3 Mn1 47.14(5) 2_664 2_664
Mn2 Mn3 Mn1 64.292(18) . 2_664
Mn4 Mn3 Mn1 69.782(19) . 2_664
Mn5 Mn3 Mn1 62.330(17) . 2_664
O13 Mn3 Na1 101.98(7) . .
O14 Mn3 Na1 47.49(6) . .
O7 Mn3 Na1 140.91(7) . .
O8 Mn3 Na1 82.60(7) . .
O6 Mn3 Na1 46.46(6) . .
O2 Mn3 Na1 123.52(6) 2_664 .
Mn2 Mn3 Na1 118.33(3) . .
Mn4 Mn3 Na1 82.27(3) . .
Mn5 Mn3 Na1 65.30(2) . .
Mn1 Mn3 Na1 127.55(3) 2_664 .
O14 Mn4 O10 91.38(9) . .
O14 Mn4 O2 87.08(8) . 2_664
O10 Mn4 O2 172.25(8) . 2_664
O14 Mn4 N4 175.74(10) . .
O10 Mn4 N4 89.19(10) . .
O2 Mn4 N4 91.80(10) 2_664 .
O14 Mn4 O9 88.90(8) . .
O10 Mn4 O9 98.57(9) . .
O2 Mn4 O9 89.00(8) 2_664 .
N4 Mn4 O9 95.20(10) . .
O14 Mn4 O4 76.71(7) . 2_664
O10 Mn4 O4 95.18(8) . 2_664
O2 Mn4 O4 77.07(7) 2_664 2_664
N4 Mn4 O4 99.04(9) . 2_664
O9 Mn4 O4 160.31(7) . 2_664
O14 Mn4 Mn3 39.49(6) . .
O10 Mn4 Mn3 130.24(7) . .
O2 Mn4 Mn3 49.69(6) 2_664 .
N4 Mn4 Mn3 140.45(8) . .
O9 Mn4 Mn3 77.88(6) . .
O4 Mn4 Mn3 82.49(5) 2_664 .
O14 Mn4 Mn5 38.57(6) . .
O10 Mn4 Mn5 84.30(6) . .
O2 Mn4 Mn5 89.78(5) 2_664 .
N4 Mn4 Mn5 137.37(8) . .
O9 Mn4 Mn5 127.42(6) . .
O4 Mn4 Mn5 40.25(5) 2_664 .
Mn3 Mn4 Mn5 62.214(16) . .
O14 Mn5 N10 175.05(10) . .
O14 Mn5 O4 85.55(8) . 2_664
N10 Mn5 O4 90.10(10) . 2_664
O14 Mn5 N7 90.42(9) . .
N10 Mn5 N7 93.89(10) . .
O4 Mn5 N7 175.88(9) 2_664 .
O14 Mn5 O11 87.21(8) . .
N10 Mn5 O11 90.12(10) . .
O4 Mn5 O11 85.65(8) 2_664 .
N7 Mn5 O11 93.33(10) . .
O14 Mn5 O13 73.61(7) . .
N10 Mn5 O13 108.23(9) . .
O4 Mn5 O13 83.20(8) 2_664 .
N7 Mn5 O13 96.48(9) . .
O11 Mn5 O13 158.45(7) . .
O14 Mn5 Mn4 37.89(6) . .
N10 Mn5 Mn4 137.23(8) . .
O4 Mn5 Mn4 50.07(6) 2_664 .
N7 Mn5 Mn4 125.82(7) . .
O11 Mn5 Mn4 74.05(5) . .
O13 Mn5 Mn4 84.67(5) . .
O14 Mn5 Mn3 36.47(6) . .
N10 Mn5 Mn3 145.45(8) . .
O4 Mn5 Mn3 85.05(6) 2_664 .
N7 Mn5 Mn3 92.21(8) . .
O11 Mn5 Mn3 123.43(5) . .
O13 Mn5 Mn3 37.24(4) . .
Mn4 Mn5 Mn3 57.813(18) . .
O14 Mn5 Na1 43.58(6) . .
N10 Mn5 Na1 140.24(8) . .
O4 Mn5 Na1 128.47(6) 2_664 .
N7 Mn5 Na1 47.42(7) . .
O11 Mn5 Na1 84.46(6) . .
O13 Mn5 Na1 88.13(5) . .
Mn4 Mn5 Na1 78.63(3) . .
Mn3 Mn5 Na1 59.98(3) . .
O12 Na1 O6 102.36(9) . .
O12 Na1 O14 163.32(9) . .
O6 Na1 O14 75.65(7) . .
O12 Na1 N3 91.31(11) . .
O6 Na1 N3 102.53(10) . .
O14 Na1 N3 105.32(11) . .
O12 Na1 N7 95.54(9) . .
O6 Na1 N7 83.70(8) . .
O14 Na1 N7 67.81(8) . .
N3 Na1 N7 169.57(12) . .
O12 Na1 N9 84.12(10) . 2_665
O6 Na1 N9 167.51(10) . 2_665
O14 Na1 N9 95.05(9) . 2_665
N3 Na1 N9 87.84(11) . 2_665
N7 Na1 N9 85.06(10) . 2_665
O12 Na1 C22 97.26(11) . .
O6 Na1 C22 119.00(10) . .
O14 Na1 C22 98.09(10) . .
N3 Na1 C22 19.62(11) . .
N7 Na1 C22 150.51(11) . .
N9 Na1 C22 70.02(11) 2_665 .
O12 Na1 Mn3 143.46(8) . .
O6 Na1 Mn3 41.42(5) . .
O14 Na1 Mn3 35.47(5) . .
N3 Na1 Mn3 100.42(9) . .
N7 Na1 Mn3 78.60(7) . .
N9 Na1 Mn3 130.39(8) 2_665 .
C22 Na1 Mn3 105.34(9) . .
O12 Na1 Mn5 130.22(8) . .
O6 Na1 Mn5 81.30(6) . .
O14 Na1 Mn5 33.31(5) . .
N3 Na1 Mn5 137.02(10) . .
N7 Na1 Mn5 34.89(6) . .
N9 Na1 Mn5 86.37(7) 2_665 .
C22 Na1 Mn5 124.64(10) . .
Mn3 Na1 Mn5 54.72(2) . .
C1 O1 Mn2 121.29(16) . .
C1 O1 Mn1 115.70(15) . .
Mn2 O1 Mn1 100.65(8) . .
C1 O1 Mn2 121.90(16) . 2_664
Mn2 O1 Mn2 101.06(8) . 2_664
Mn1 O1 Mn2 90.29(7) . 2_664
C3 O2 Mn4 122.43(16) . 2_664
C3 O2 Mn3 124.68(17) . 2_664
Mn4 O2 Mn3 89.04(8) 2_664 2_664
C3 O2 Mn1 115.31(16) . .
Mn4 O2 Mn1 109.99(8) 2_664 .
Mn3 O2 Mn1 88.53(6) 2_664 .
C7 O3 Mn2 128.95(17) . .
C7 O3 Mn1 113.78(16) . .
Mn2 O3 Mn1 103.41(9) . .
C9 O4 Mn5 126.65(17) . 2_664
C9 O4 Mn1 113.33(16) . .
Mn5 O4 Mn1 102.14(8) 2_664 .
C9 O4 Mn4 118.54(16) . 2_664
Mn5 O4 Mn4 89.68(8) 2_664 2_664
Mn1 O4 Mn4 101.86(8) . 2_664
C11 O5 Mn2 126.67(19) . .
C11 O6 Mn3 123.99(19) . .
C11 O6 Na1 126.58(19) . .
Mn3 O6 Na1 92.12(8) . .
C14 O7 Mn3 127.03(18) . .
C14 O7 Mn2 133.69(18) . .
Mn3 O7 Mn2 93.46(8) . .
C15 O8 Mn3 128.24(19) . .
C15 O9 Mn4 125.32(18) . .
C18 O10 Mn4 128.61(19) . .
C18 O11 Mn5 127.3(2) . .
C21 O12 Na1 128.3(2) . .
Mn3 O13 Mn2 97.75(9) . .
Mn3 O13 Mn1 103.83(8) . 2_664
Mn2 O13 Mn1 103.77(9) . 2_664
Mn3 O13 Mn5 93.51(8) . .
Mn2 O13 Mn5 158.11(10) . .
Mn1 O13 Mn5 91.58(7) 2_664 .
Mn4 O14 Mn3 101.16(9) . .
Mn4 O14 Mn5 103.54(9) . .
Mn3 O14 Mn5 106.54(9) . .
Mn4 O14 Na1 141.69(10) . .
Mn3 O14 Na1 97.05(8) . .
Mn5 O14 Na1 103.11(8) . .
C4 N1 C2 110.5(2) . .
C4 N1 C5 110.6(2) . .
C2 N1 C5 111.6(2) . .
C4 N1 Mn1 109.96(17) . .
C2 N1 Mn1 107.44(16) . .
C5 N1 Mn1 106.61(17) . .
C10 N2 C6 110.4(2) . .
C10 N2 C8 112.6(2) . .
C6 N2 C8 110.7(2) . .
C10 N2 Mn1 104.66(17) . .
C6 N2 Mn1 108.66(18) . .
C8 N2 Mn1 109.55(16) . .
C22 N3 Na1 111.8(3) . .
N5 N4 Mn4 123.2(2) . .
N6 N5 N4 176.3(4) . .
N8 N7 Mn5 120.0(2) . .
N8 N7 Na1 126.4(2) . .
Mn5 N7 Na1 97.69(10) . .
N9 N8 N7 177.5(3) . .
N8 N9 Na1 125.9(2) . 2_665
N11 N10 Mn5 133.8(2) . .
N12 N11 N10 176.0(3) . .
O1 C1 C2 109.6(2) . .
O1 C1 H1A 109.8 . .
C2 C1 H1A 109.8 . .
O1 C1 H1B 109.8 . .
C2 C1 H1B 109.8 . .
H1A C1 H1B 108.2 . .
N1 C2 C1 111.2(2) . .
N1 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
N1 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
O2 C3 C4 110.3(2) . .
O2 C3 H3A 109.6 . .
C4 C3 H3A 109.6 . .
O2 C3 H3B 109.6 . .
C4 C3 H3B 109.6 . .
H3A C3 H3B 108.1 . .
N1 C4 C3 112.0(2) . .
N1 C4 H4A 109.2 . .
C3 C4 H4A 109.2 . .
N1 C4 H4B 109.2 . .
C3 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
N1 C5 C6 112.8(2) . .
N1 C5 H5A 109.0 . .
C6 C5 H5A 109.0 . .
N1 C5 H5B 109.0 . .
C6 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
N2 C6 C5 112.3(2) . .
N2 C6 H6A 109.2 . .
C5 C6 H6A 109.2 . .
N2 C6 H6B 109.2 . .
C5 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
O3 C7 C8 111.7(2) . .
O3 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
O3 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 107.9 . .
N2 C8 C7 113.4(2) . .
N2 C8 H8A 108.9 . .
C7 C8 H8A 108.9 . .
N2 C8 H8B 108.9 . .
C7 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
O4 C9 C10 108.9(2) . .
O4 C9 H9A 109.9 . .
C10 C9 H9A 109.9 . .
O4 C9 H9B 109.9 . .
C10 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
N2 C10 C9 112.9(2) . .
N2 C10 H10A 109.0 . .
C9 C10 H10A 109.0 . .
N2 C10 H10B 109.0 . .
C9 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
O5 C11 O6 125.1(3) . .
O5 C11 C12 119.2(3) . .
O6 C11 C12 115.6(3) . .
C13 C12 C11 116.2(3) . .
C13 C12 H12A 108.2 . .
C11 C12 H12A 108.2 . .
C13 C12 H12B 108.2 . .
C11 C12 H12B 108.2 . .
H12A C12 H12B 107.4 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O7 C14 H14A 109.5 . .
O7 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O7 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O9 C15 O8 125.5(3) . .
O9 C15 C16 119.8(3) . .
O8 C15 C16 114.6(3) . .
C17 C16 C15 114.7(3) . .
C17 C16 H16A 108.6 . .
C15 C16 H16A 108.6 . .
C17 C16 H16B 108.6 . .
C15 C16 H16B 108.6 . .
H16A C16 H16B 107.6 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O11 C18 O10 124.5(3) . .
O11 C18 C19 118.6(3) . .
O10 C18 C19 116.8(3) . .
C20 C19 C18 117.3(4) . .
C20 C19 H19A 108.0 . .
C18 C19 H19A 108.0 . .
C20 C19 H19B 108.0 . .
C18 C19 H19B 108.0 . .
H19A C19 H19B 107.2 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O12 C21 H21A 109.5 . .
O12 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O12 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N3 C22 C23 178.7(5) . .
N3 C22 Na1 48.6(2) . .
C23 C22 Na1 130.1(3) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 N13 179.7(5) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.2045(19) .
Mn1 O13 2.214(2) 2_664
Mn1 O1 2.2365(19) .
Mn1 O4 2.243(2) .
Mn1 N1 2.292(2) .
Mn1 N2 2.326(2) .
Mn1 O2 2.3641(19) .
Mn1 Mn2 3.2183(7) .
Mn1 Mn3 3.2240(7) 2_664
Mn2 O3 1.888(2) .
Mn2 O13 1.902(2) .
Mn2 O1 1.9375(19) .
Mn2 O7 1.9625(19) .
Mn2 O5 2.203(2) .
Mn2 O1 2.339(2) 2_664
Mn2 Mn3 2.8438(7) .
Mn3 O13 1.8729(18) .
Mn3 O14 1.916(2) .
Mn3 O7 1.943(2) .
Mn3 O8 1.966(2) .
Mn3 O6 2.169(2) .
Mn3 O2 2.254(2) 2_664
Mn3 Mn4 2.9552(8) .
Mn3 Mn5 3.0892(7) .
Mn3 Mn1 3.2240(7) 2_664
Mn3 Na1 3.2766(14) .
Mn4 O14 1.9098(19) .
Mn4 O10 1.948(2) .
Mn4 O2 1.950(2) 2_664
Mn4 N4 1.966(3) .
Mn4 O9 2.158(2) .
Mn4 O4 2.318(2) 2_664
Mn4 Mn5 3.0232(7) .
Mn5 O14 1.9387(19) .
Mn5 N10 1.948(2) .
Mn5 O4 1.953(2) 2_664
Mn5 N7 1.984(3) .
Mn5 O11 2.252(2) .
Mn5 O13 2.345(2) .
Mn5 Na1 3.4381(13) .
Na1 O12 2.324(3) .
Na1 O6 2.377(2) .
Na1 O14 2.434(2) .
Na1 N3 2.497(3) .
Na1 N7 2.555(3) .
Na1 N9 2.579(3) 2_665
Na1 C22 3.092(4) .
O1 C1 1.431(3) .
O1 Mn2 2.339(2) 2_664
O2 C3 1.428(3) .
O2 Mn4 1.950(2) 2_664
O2 Mn3 2.254(2) 2_664
O3 C7 1.413(3) .
O4 C9 1.425(3) .
O4 Mn5 1.953(2) 2_664
O4 Mn4 2.318(2) 2_664
O5 C11 1.257(3) .
O6 C11 1.269(3) .
O7 C14 1.419(3) .
O8 C15 1.291(3) .
O9 C15 1.240(4) .
O10 C18 1.270(4) .
O11 C18 1.258(4) .
O12 C21 1.410(4) .
O13 Mn1 2.214(2) 2_664
N1 C4 1.478(4) .
N1 C2 1.478(4) .
N1 C5 1.480(4) .
N2 C10 1.478(4) .
N2 C6 1.489(4) .
N2 C8 1.492(4) .
N3 C22 1.118(5) .
N4 N5 1.178(4) .
N5 N6 1.145(5) .
N7 N8 1.210(3) .
N8 N9 1.145(4) .
N9 Na1 2.579(3) 2_665
N10 N11 1.200(3) .
N11 N12 1.143(4) .
N13 C24 1.473(6) .
C1 C2 1.524(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.520(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.514(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.525(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.524(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.516(4) .
C12 C13 1.512(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.515(4) .
C16 C17 1.504(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.514(4) .
C19 C20 1.438(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.452(6) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.104(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
