#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:31:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179752 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/48/7004833.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_7004833
loop_
_publ_author_name
'Huang, Deguang'
'Zhang, Xiaofeng'
'Ma, Chengbing'
'Chen, Hui'
'Chen, Changneng'
'Liu, Qiutian'
'Zhang, Chunxi'
'Liao, Daizheng'
'Li, Licun'
_publ_section_title
;
 Aggregation of tetranuclear Mn building blocks with alkali ion.
 Syntheses, crystal structures and chemical behaviors of monomer, dimer
 and polymer containing [Mn4(mu3-O)2]8+ units.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              680
_journal_page_last               688
_journal_paper_doi               10.1039/b609948c
_journal_year                    2007
_chemical_formula_moiety         '[Mn4O2(AcO)7(pyz)2]2(CH3CN)Na(Et4N)'
_chemical_formula_sum            'C58 H77 Mn8 N10 Na O40'
_chemical_formula_weight         2016.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.861(5)
_cell_length_b                   25.778(5)
_cell_length_c                   16.294(3)
_cell_measurement_reflns_used    28237
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.39
_cell_volume                     8059(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Weissenberg IP'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16656
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .7923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9123
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0583P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                6299
_reflns_number_total             9123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609948c.txt
_cod_data_source_block           complex_5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8058(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7004833
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.69500(2) 0.076232(15) 0.66841(3) 0.03247(11) Uani 1 1 d . . .
Mn2 Mn 0.60244(2) 0.176749(15) 0.67302(3) 0.03045(10) Uani 1 1 d . . .
Mn3 Mn 0.74946(2) 0.186394(15) 0.78905(3) 0.02949(10) Uani 1 1 d . . .
Mn4 Mn 0.65623(2) 0.287757(16) 0.64023(3) 0.03236(11) Uani 1 1 d . . .
Na1 Na 0.5000 0.14500(9) 0.7500 0.0646(6) Uani 1 2 d S . .
O1 O 0.70423(11) 0.01126(8) 0.61802(14) 0.0423(5) Uani 1 1 d . . .
O2 O 0.71141(14) -0.07478(9) 0.63657(19) 0.0619(7) Uani 1 1 d . . .
O3 O 0.58082(11) 0.06583(8) 0.57303(16) 0.0496(5) Uani 1 1 d . . .
O4 O 0.53506(10) 0.12089(8) 0.62922(16) 0.0439(5) Uani 1 1 d . . .
O5 O 0.80796(11) 0.07218(8) 0.78397(15) 0.0447(5) Uani 1 1 d . . .
O6 O 0.82504(10) 0.14041(8) 0.87912(13) 0.0396(5) Uani 1 1 d . . .
O7 O 0.71085(11) 0.11347(8) 0.58064(14) 0.0415(5) Uani 1 1 d . . .
O8 O 0.77714(11) 0.17844(8) 0.67939(15) 0.0409(5) Uani 1 1 d . . .
O9 O 0.54459(11) 0.29050(8) 0.58356(15) 0.0451(5) Uani 1 1 d . . .
O10 O 0.52400(10) 0.22116(8) 0.64629(15) 0.0425(5) Uani 1 1 d . . .
O11 O 0.76638(11) 0.29920(8) 0.71345(15) 0.0426(5) Uani 1 1 d . . .
O12 O 0.81524(10) 0.24336(8) 0.83987(13) 0.0382(4) Uani 1 1 d . . .
O13 O 0.63696(11) 0.25105(8) 0.52293(14) 0.0428(5) Uani 1 1 d . . .
O14 O 0.57492(11) 0.18391(8) 0.52313(14) 0.0433(5) Uani 1 1 d . . .
O15 O 0.61384(10) 0.16909(8) 0.81418(14) 0.0420(5) Uani 1 1 d . . .
O16 O 0.72608(11) 0.19064(8) 0.90668(13) 0.0392(5) Uani 1 1 d . . .
O17 O 0.68272(9) 0.13326(7) 0.72581(12) 0.0298(4) Uani 1 1 d . . .
O18 O 0.66953(9) 0.22993(7) 0.71502(12) 0.0302(4) Uani 1 1 d . . .
O19 O 0.63993(11) 0.35278(8) 0.57388(14) 0.0429(5) Uani 1 1 d . . .
O20 O 0.60296(19) 0.43396(10) 0.5638(2) 0.0832(10) Uani 1 1 d . . .
N1 N 0.69166(13) 0.02557(9) 0.76512(17) 0.0388(6) Uani 1 1 d . . .
N2 N 0.7045(3) -0.05292(15) 0.8886(3) 0.1021(15) Uani 1 1 d . . .
N3 N 0.65788(12) 0.33801(9) 0.74317(17) 0.0363(5) Uani 1 1 d . . .
N4 N 0.63962(18) 0.41457(12) 0.8468(2) 0.0631(8) Uani 1 1 d . . .
C1 C 0.6891(2) 0.03589(14) 0.8431(3) 0.0576(9) Uani 1 1 d . . .
H1A H 0.6833 0.0698 0.8569 0.069 Uiso 1 1 calc R . .
C2 C 0.6952(3) -0.00400(18) 0.9032(3) 0.0891(16) Uani 1 1 d . . .
H2B H 0.6925 0.0038 0.9569 0.107 Uiso 1 1 calc R . .
C3 C 0.7081(2) -0.06249(14) 0.8112(3) 0.0707(11) Uani 1 1 d . . .
H3A H 0.7153 -0.0964 0.7991 0.085 Uiso 1 1 calc R . .
C4 C 0.70155(16) -0.02381(11) 0.7485(2) 0.0416(7) Uani 1 1 d . . .
C5 C 0.70610(15) -0.03139(11) 0.6614(2) 0.0414(7) Uani 1 1 d . . .
C6 C 0.53133(17) 0.08322(12) 0.5762(3) 0.0495(8) Uani 1 1 d . . .
C7 C 0.4598(2) 0.06064(18) 0.5102(4) 0.105(2) Uani 1 1 d . . .
H7A H 0.4520 0.0540 0.4470 0.157 Uiso 1 1 calc R . .
H7B H 0.4256 0.0847 0.5038 0.157 Uiso 1 1 calc R . .
H7C H 0.4563 0.0288 0.5376 0.157 Uiso 1 1 calc R . .
C8 C 0.84058(15) 0.09566(12) 0.8633(2) 0.0387(6) Uani 1 1 d . . .
C9 C 0.9039(2) 0.07056(15) 0.9486(3) 0.0639(10) Uani 1 1 d . . .
H9A H 0.8933 0.0590 0.9950 0.096 Uiso 1 1 calc R . .
H9B H 0.9414 0.0952 0.9791 0.096 Uiso 1 1 calc R . .
H9C H 0.9176 0.0414 0.9260 0.096 Uiso 1 1 calc R . .
C10 C 0.75117(15) 0.15340(11) 0.6025(2) 0.0365(6) Uani 1 1 d . . .
C11 C 0.7669(2) 0.16825(14) 0.5276(3) 0.0560(9) Uani 1 1 d . . .
H11A H 0.7402 0.1468 0.4706 0.084 Uiso 1 1 calc R . .
H11B H 0.8157 0.1635 0.5542 0.084 Uiso 1 1 calc R . .
H11C H 0.7548 0.2040 0.5099 0.084 Uiso 1 1 calc R . .
C12 C 0.51035(15) 0.26658(12) 0.6099(2) 0.0399(7) Uani 1 1 d . . .
C13 C 0.44725(19) 0.29217(15) 0.5978(3) 0.0630(10) Uani 1 1 d . . .
H13A H 0.4590 0.3267 0.6239 0.095 Uiso 1 1 calc R . .
H13B H 0.4314 0.2726 0.6323 0.095 Uiso 1 1 calc R . .
H13C H 0.4109 0.2936 0.5297 0.095 Uiso 1 1 calc R . .
C14 C 0.81644(15) 0.28257(11) 0.7921(2) 0.0355(6) Uani 1 1 d . . .
C15 C 0.88473(18) 0.31040(14) 0.8384(3) 0.0559(9) Uani 1 1 d . . .
H15A H 0.8986 0.3127 0.7925 0.084 Uiso 1 1 calc R . .
H15B H 0.9194 0.2917 0.8953 0.084 Uiso 1 1 calc R . .
H15C H 0.8800 0.3447 0.8572 0.084 Uiso 1 1 calc R . .
C16 C 0.59879(16) 0.21099(12) 0.4853(2) 0.0392(7) Uani 1 1 d . . .
C17 C 0.5817(2) 0.19617(16) 0.3848(2) 0.0651(10) Uani 1 1 d . . .
H17A H 0.5960 0.1610 0.3859 0.098 Uiso 1 1 calc R . .
H17B H 0.6060 0.2189 0.3663 0.098 Uiso 1 1 calc R . .
H17C H 0.5324 0.1992 0.3384 0.098 Uiso 1 1 calc R . .
C18 C 0.66891(16) 0.17972(10) 0.8954(2) 0.0364(6) Uani 1 1 d . . .
C19 C 0.66337(19) 0.17865(15) 0.9829(2) 0.0575(9) Uani 1 1 d . . .
H19A H 0.6838 0.1472 1.0191 0.086 Uiso 1 1 calc R . .
H19B H 0.6152 0.1801 0.9619 0.086 Uiso 1 1 calc R . .
H19C H 0.6875 0.2080 1.0240 0.086 Uiso 1 1 calc R . .
C20 C 0.67112(16) 0.32890(12) 0.8324(2) 0.0425(7) Uani 1 1 d . . .
H20A H 0.6864 0.2963 0.8607 0.051 Uiso 1 1 calc R . .
C21 C 0.66213(18) 0.36763(13) 0.8828(2) 0.0494(8) Uani 1 1 d . . .
H21A H 0.6724 0.3604 0.9452 0.059 Uiso 1 1 calc R . .
C22 C 0.6276(2) 0.42322(13) 0.7579(3) 0.0614(10) Uani 1 1 d . . .
H22A H 0.6125 0.4559 0.7301 0.074 Uiso 1 1 calc R . .
C23 C 0.63678(17) 0.38572(11) 0.7059(2) 0.0427(7) Uani 1 1 d . . .
C24 C 0.62452(19) 0.39309(12) 0.6061(2) 0.0502(8) Uani 1 1 d . . .
C25 C 0.5191(9) -0.0007(4) 0.7947(10) 0.120(5) Uani 0.50 1 d PD . .
N5 N 0.5000 0.0385(7) 0.7500 0.111(8) Uiso 0.50 2 d SPD . 1
C26 C 0.5475(13) -0.0548(8) 0.8531(18) 0.104(7) Uiso 0.25 1 d PD . 1
N5' N 0.5236(13) 0.0436(7) 0.7844(18) 0.101(7) Uiso 0.25 1 d PD . 2
C26' C 0.5160(14) -0.0579(7) 0.8057(18) 0.102(7) Uiso 0.25 1 d PD . 2
N6 N 0.5000 0.39050(18) 0.2500 0.0723(14) Uani 1 2 d SD . .
C27 C 0.4379(4) 0.4218(3) 0.2297(5) 0.182(4) Uani 1 1 d D . .
H27A H 0.4498 0.4393 0.2895 0.218 Uiso 1 1 calc R . .
H27B H 0.4001 0.3979 0.2130 0.218 Uiso 1 1 calc R . .
C28 C 0.4111(6) 0.4622(3) 0.1483(5) 0.287(8) Uani 1 1 d D . .
H28A H 0.3717 0.4799 0.1415 0.430 Uiso 1 1 calc R . .
H28B H 0.3973 0.4454 0.0879 0.430 Uiso 1 1 calc R . .
H28C H 0.4474 0.4868 0.1645 0.430 Uiso 1 1 calc R . .
C29 C 0.5222(3) 0.3586(2) 0.3388(3) 0.0888(14) Uani 1 1 d D . .
H29A H 0.5343 0.3820 0.3926 0.107 Uiso 1 1 calc R . .
H29B H 0.5641 0.3398 0.3558 0.107 Uiso 1 1 calc R . .
C30 C 0.4698(2) 0.32048(18) 0.3303(4) 0.0836(13) Uani 1 1 d D . .
H30A H 0.4888 0.3024 0.3911 0.125 Uiso 1 1 calc R . .
H30B H 0.4587 0.2961 0.2792 0.125 Uiso 1 1 calc R . .
H30C H 0.4283 0.3385 0.3149 0.125 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'
Cl Cl 0.1484 0.1585 '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'
Mn Mn 0.3368 0.7283 '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
O17 Mn1 O7 97.01(8) . . ?
O17 Mn1 O1 172.45(8) . . ?
O7 Mn1 O1 90.49(9) . . ?
O17 Mn1 N1 92.17(9) . . ?
O7 Mn1 N1 168.87(9) . . ?
O1 Mn1 N1 80.49(9) . . ?
O17 Mn1 O3 90.34(8) . . ?
O7 Mn1 O3 99.59(9) . . ?
O1 Mn1 O3 87.49(9) . . ?
N1 Mn1 O3 86.60(10) . . ?
O17 Mn1 O5 92.01(8) . . ?
O7 Mn1 O5 92.97(9) . . ?
O1 Mn1 O5 88.51(8) . . ?
N1 Mn1 O5 80.38(9) . . ?
O3 Mn1 O5 166.85(9) . . ?
O18 Mn2 O17 82.56(8) . . ?
O18 Mn2 O4 178.44(9) . . ?
O17 Mn2 O4 96.10(8) . . ?
O18 Mn2 O10 96.94(8) . . ?
O17 Mn2 O10 168.16(8) . . ?
O4 Mn2 O10 84.53(9) . . ?
O18 Mn2 O14 91.56(8) . . ?
O17 Mn2 O14 100.13(8) . . ?
O4 Mn2 O14 87.88(9) . . ?
O10 Mn2 O14 91.71(9) . . ?
O18 Mn2 O15 94.36(8) . . ?
O17 Mn2 O15 86.41(8) . . ?
O4 Mn2 O15 86.34(9) . . ?
O10 Mn2 O15 81.82(9) . . ?
O14 Mn2 O15 171.70(8) . . ?
O18 Mn2 Mn3 42.13(6) . . ?
O17 Mn2 Mn3 41.41(5) . . ?
O4 Mn2 Mn3 136.69(7) . . ?
O10 Mn2 Mn3 134.82(6) . . ?
O14 Mn2 Mn3 104.82(7) . . ?
O15 Mn2 Mn3 83.45(6) . . ?
O18 Mn2 Na1 130.28(6) . . ?
O17 Mn2 Na1 112.92(6) . . ?
O4 Mn2 Na1 51.00(7) . . ?
O10 Mn2 Na1 58.62(7) . . ?
O14 Mn2 Na1 128.00(6) . . ?
O15 Mn2 Na1 43.90(6) . . ?
Mn3 Mn2 Na1 126.66(2) . . ?
O17 Mn3 O18 82.53(8) . . ?
O17 Mn3 O12 173.72(8) . . ?
O18 Mn3 O12 94.48(9) . . ?
O17 Mn3 O6 95.30(9) . . ?
O18 Mn3 O6 170.17(8) . . ?
O12 Mn3 O6 88.56(9) . . ?
O17 Mn3 O8 89.60(8) . . ?
O18 Mn3 O8 98.06(8) . . ?
O12 Mn3 O8 85.33(8) . . ?
O6 Mn3 O8 91.49(8) . . ?
O17 Mn3 O16 90.26(8) . . ?
O18 Mn3 O16 85.46(8) . . ?
O12 Mn3 O16 95.03(8) . . ?
O6 Mn3 O16 84.96(8) . . ?
O8 Mn3 O16 176.42(8) . . ?
O17 Mn3 Mn2 42.07(6) . . ?
O18 Mn3 Mn2 41.44(6) . . ?
O12 Mn3 Mn2 135.71(6) . . ?
O6 Mn3 Mn2 134.00(7) . . ?
O8 Mn3 Mn2 102.14(6) . . ?
O16 Mn3 Mn2 80.09(6) . . ?
O18 Mn4 O19 172.37(9) . . ?
O18 Mn4 O13 97.08(8) . . ?
O19 Mn4 O13 90.03(9) . . ?
O18 Mn4 N3 92.63(8) . . ?
O19 Mn4 N3 79.92(9) . . ?
O13 Mn4 N3 166.88(9) . . ?
O18 Mn4 O11 91.25(8) . . ?
O19 Mn4 O11 90.16(9) . . ?
O13 Mn4 O11 100.53(9) . . ?
N3 Mn4 O11 88.01(9) . . ?
O18 Mn4 O9 92.31(8) . . ?
O19 Mn4 O9 84.81(9) . . ?
O13 Mn4 O9 90.69(9) . . ?
N3 Mn4 O9 80.09(9) . . ?
O11 Mn4 O9 167.71(8) . . ?
O15 Na1 O15 148.67(16) 2_656 . ?
O15 Na1 O4 117.62(7) 2_656 . ?
O15 Na1 O4 70.54(7) . . ?
O15 Na1 O4 70.54(7) 2_656 2_656 ?
O15 Na1 O4 117.62(7) . 2_656 ?
O4 Na1 O4 152.04(14) . 2_656 ?
O15 Na1 N5' 96.9(5) 2_656 2_656 ?
O15 Na1 N5' 114.2(5) . 2_656 ?
O4 Na1 N5' 73.4(4) . 2_656 ?
O4 Na1 N5' 79.2(5) 2_656 2_656 ?
O15 Na1 N5' 114.2(5) 2_656 . ?
O15 Na1 N5' 96.9(5) . . ?
O4 Na1 N5' 79.2(5) . . ?
O4 Na1 N5' 73.4(4) 2_656 . ?
N5' Na1 N5' 22.7(11) 2_656 . ?
O15 Na1 N5 105.66(8) 2_656 . ?
O15 Na1 N5 105.66(8) . . ?
O4 Na1 N5 76.02(7) . . ?
O4 Na1 N5 76.02(7) 2_656 . ?
N5' Na1 N5 11.4(6) 2_656 . ?
N5' Na1 N5 11.4(6) . . ?
O15 Na1 O10 62.98(8) 2_656 2_656 ?
O15 Na1 O10 94.59(9) . 2_656 ?
O4 Na1 O10 150.01(11) . 2_656 ?
O4 Na1 O10 57.92(6) 2_656 2_656 ?
N5' Na1 O10 136.2(4) 2_656 2_656 ?
N5' Na1 O10 129.6(5) . 2_656 ?
N5 Na1 O10 133.89(6) . 2_656 ?
O15 Na1 O10 94.59(9) 2_656 . ?
O15 Na1 O10 62.98(8) . . ?
O4 Na1 O10 57.92(6) . . ?
O4 Na1 O10 150.01(11) 2_656 . ?
N5' Na1 O10 129.6(5) 2_656 . ?
N5' Na1 O10 136.2(4) . . ?
N5 Na1 O10 133.89(6) . . ?
O10 Na1 O10 92.21(11) 2_656 . ?
O15 Na1 Mn2 41.04(5) 2_656 2_656 ?
O15 Na1 Mn2 128.35(7) . 2_656 ?
O4 Na1 Mn2 158.45(5) . 2_656 ?
O4 Na1 Mn2 35.86(5) 2_656 2_656 ?
N5' Na1 Mn2 102.6(4) 2_656 2_656 ?
N5' Na1 Mn2 105.5(4) . 2_656 ?
N5 Na1 Mn2 104.34(4) . 2_656 ?
O10 Na1 Mn2 36.35(4) 2_656 2_656 ?
O10 Na1 Mn2 117.51(8) . 2_656 ?
O15 Na1 Mn2 128.35(7) 2_656 . ?
O15 Na1 Mn2 41.04(5) . . ?
O4 Na1 Mn2 35.86(5) . . ?
O4 Na1 Mn2 158.45(5) 2_656 . ?
N5' Na1 Mn2 105.5(4) 2_656 . ?
N5' Na1 Mn2 102.6(4) . . ?
N5 Na1 Mn2 104.34(4) . . ?
O10 Na1 Mn2 117.51(8) 2_656 . ?
O10 Na1 Mn2 36.35(4) . . ?
Mn2 Na1 Mn2 151.32(8) 2_656 . ?
C5 O1 Mn1 118.93(18) . . ?
C6 O3 Mn1 132.8(2) . . ?
C6 O4 Mn2 124.3(2) . . ?
C6 O4 Na1 140.4(2) . . ?
Mn2 O4 Na1 93.13(9) . . ?
C8 O5 Mn1 128.45(19) . . ?
C8 O6 Mn3 129.04(18) . . ?
C10 O7 Mn1 126.09(18) . . ?
C10 O8 Mn3 132.70(19) . . ?
C12 O9 Mn4 130.29(19) . . ?
C12 O10 Mn2 127.0(2) . . ?
C12 O10 Na1 146.97(19) . . ?
Mn2 O10 Na1 85.03(8) . . ?
C14 O11 Mn4 132.23(19) . . ?
C14 O12 Mn3 127.24(18) . . ?
C16 O13 Mn4 126.45(19) . . ?
C16 O14 Mn2 132.17(19) . . ?
C18 O15 Mn2 124.35(19) . . ?
C18 O15 Na1 140.43(19) . . ?
Mn2 O15 Na1 95.06(8) . . ?
C18 O16 Mn3 125.19(18) . . ?
Mn1 O17 Mn3 123.72(10) . . ?
Mn1 O17 Mn2 127.85(10) . . ?
Mn3 O17 Mn2 96.52(8) . . ?
Mn4 O18 Mn2 122.59(10) . . ?
Mn4 O18 Mn3 130.49(10) . . ?
Mn2 O18 Mn3 96.42(8) . . ?
C24 O19 Mn4 118.96(19) . . ?
C1 N1 C4 118.7(3) . . ?
C1 N1 Mn1 129.6(2) . . ?
C4 N1 Mn1 111.23(19) . . ?
C2 N2 C3 116.5(3) . . ?
C20 N3 C23 117.8(3) . . ?
C20 N3 Mn4 131.0(2) . . ?
C23 N3 Mn4 111.00(19) . . ?
C21 N4 C22 115.8(3) . . ?
N1 C1 C2 119.5(3) . . ?
N1 C1 H1A 120.3 . . ?
C2 C1 H1A 120.3 . . ?
N2 C2 C1 123.3(4) . . ?
N2 C2 H2B 118.4 . . ?
C1 C2 H2B 118.4 . . ?
N2 C3 C4 122.1(3) . . ?
N2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
N1 C4 C3 119.9(3) . . ?
N1 C4 C5 114.9(3) . . ?
C3 C4 C5 125.1(3) . . ?
O2 C5 O1 125.3(3) . . ?
O2 C5 C4 120.5(3) . . ?
O1 C5 C4 114.2(2) . . ?
O3 C6 O4 125.2(3) . . ?
O3 C6 C7 119.4(3) . . ?
O4 C6 C7 115.3(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 O6 125.2(3) . . ?
O5 C8 C9 118.9(3) . . ?
O6 C8 C9 115.9(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O8 C10 O7 124.8(3) . . ?
O8 C10 C11 119.8(3) . . ?
O7 C10 C11 115.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O9 C12 O10 125.3(3) . . ?
O9 C12 C13 118.6(3) . . ?
O10 C12 C13 116.1(3) . . ?
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 . . ?
O11 C14 O12 125.9(3) . . ?
O11 C14 C15 118.6(3) . . ?
O12 C14 C15 115.6(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O14 C16 O13 126.1(3) . . ?
O14 C16 C17 118.3(3) . . ?
O13 C16 C17 115.6(3) . . ?
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 . . ?
O16 C18 O15 124.8(3) . . ?
O16 C18 C19 119.1(3) . . ?
O15 C18 C19 116.1(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 120.2(3) . . ?
N3 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
N4 C21 C20 123.2(3) . . ?
N4 C21 H21A 118.4 . . ?
C20 C21 H21A 118.4 . . ?
N4 C22 C23 122.6(3) . . ?
N4 C22 H22A 118.7 . . ?
C23 C22 H22A 118.7 . . ?
N3 C23 C22 120.3(3) . . ?
N3 C23 C24 114.5(3) . . ?
C22 C23 C24 125.1(3) . . ?
O20 C24 O19 125.7(3) . . ?
O20 C24 C23 120.4(3) . . ?
O19 C24 C23 113.9(3) . . ?
N5' C25 N5 26.7(13) . . ?
N5' C25 C25 83.7(16) . 2_656 ?
N5 C25 C25 58.8(9) . 2_656 ?
N5' C25 C26' 177(2) . . ?
N5 C25 C26' 153.3(18) . . ?
C25 C25 C26' 95.3(12) 2_656 . ?
N5' C25 N5' 41(2) . 2_656 ?
N5 C25 N5' 14.6(12) . 2_656 ?
C25 C25 N5' 46.6(7) 2_656 2_656 ?
C26' C25 N5' 139.1(15) . 2_656 ?
N5' C25 C26 153(2) . . ?
N5 C25 C26 177.1(15) . . ?
C25 C25 C26 120.0(11) 2_656 . ?
C26' C25 C26 26.4(12) . . ?
N5' C25 C26 165.5(15) 2_656 . ?
N5' C25 C26' 128.8(17) . 2_656 ?
N5 C25 C26' 106.0(12) . 2_656 ?
C25 C25 C26' 47.5(7) 2_656 2_656 ?
C26' C25 C26' 49.5(15) . 2_656 ?
N5' C25 C26' 94.0(10) 2_656 2_656 ?
C26 C25 C26' 72.6(13) . 2_656 ?
C25 N5 C25 62.4(18) 2_656 . ?
C25 N5 Na1 148.8(9) 2_656 . ?
C25 N5 Na1 148.8(9) . . ?
N5' N5' C25 91.9(18) 2_656 . ?
N5' N5' C25 46.9(8) 2_656 2_656 ?
C25 N5' C25 49.7(14) . 2_656 ?
N5' N5' Na1 78.6(6) 2_656 . ?
C25 N5' Na1 165(2) . . ?
C25 N5' Na1 124.5(12) 2_656 . ?
C25 C26' C26' 83.2(11) . 2_656 ?
C25 C26' C25 37.2(10) . 2_656 ?
C26' C26' C25 47.3(7) 2_656 2_656 ?
C29 N6 C29 113.3(5) 2_655 . ?
C29 N6 C27 106.9(3) 2_655 2_655 ?
C29 N6 C27 107.4(3) . 2_655 ?
C29 N6 C27 107.4(3) 2_655 . ?
C29 N6 C27 106.9(3) . . ?
C27 N6 C27 115.3(8) 2_655 . ?
N6 C27 C28 116.2(7) . . ?
N6 C27 H27A 108.2 . . ?
C28 C27 H27A 108.2 . . ?
N6 C27 H27B 108.2 . . ?
C28 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 C30 116.0(4) . . ?
N6 C29 H29A 108.3 . . ?
C30 C29 H29A 108.3 . . ?
N6 C29 H29B 108.3 . . ?
C30 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O17 1.8439(18) . ?
Mn1 O7 1.9134(19) . ?
Mn1 O1 1.927(2) . ?
Mn1 N1 2.080(2) . ?
Mn1 O3 2.211(2) . ?
Mn1 O5 2.222(2) . ?
Mn2 O18 1.8864(18) . ?
Mn2 O17 1.9100(19) . ?
Mn2 O4 1.939(2) . ?
Mn2 O10 1.966(2) . ?
Mn2 O14 2.173(2) . ?
Mn2 O15 2.178(2) . ?
Mn2 Mn3 2.8322(13) . ?
Mn2 Na1 3.3048(10) . ?
Mn3 O17 1.8856(18) . ?
Mn3 O18 1.9119(19) . ?
Mn3 O12 1.936(2) . ?
Mn3 O6 1.946(2) . ?
Mn3 O8 2.206(2) . ?
Mn3 O16 2.255(2) . ?
Mn4 O18 1.8430(18) . ?
Mn4 O19 1.918(2) . ?
Mn4 O13 1.956(2) . ?
Mn4 N3 2.103(2) . ?
Mn4 O11 2.141(2) . ?
Mn4 O9 2.193(2) . ?
Na1 O15 2.300(2) 2_656 ?
Na1 O15 2.300(2) . ?
Na1 O4 2.572(2) . ?
Na1 O4 2.572(2) 2_656 ?
Na1 N5' 2.665(18) 2_656 ?
Na1 N5' 2.665(18) . ?
Na1 N5 2.744(18) . ?
Na1 O10 2.832(3) 2_656 ?
Na1 O10 2.832(3) . ?
Na1 Mn2 3.3048(10) 2_656 ?
O1 C5 1.296(4) . ?
O2 C5 1.218(3) . ?
O3 C6 1.244(4) . ?
O4 C6 1.271(4) . ?
O5 C8 1.243(3) . ?
O6 C8 1.274(3) . ?
O7 C10 1.296(3) . ?
O8 C10 1.237(3) . ?
O9 C12 1.241(4) . ?
O10 C12 1.273(4) . ?
O11 C14 1.242(3) . ?
O12 C14 1.285(3) . ?
O13 C16 1.273(4) . ?
O14 C16 1.237(4) . ?
O15 C18 1.264(4) . ?
O16 C18 1.249(4) . ?
O19 C24 1.297(4) . ?
O20 C24 1.208(4) . ?
N1 C1 1.330(4) . ?
N1 C4 1.346(4) . ?
N2 C2 1.322(5) . ?
N2 C3 1.332(5) . ?
N3 C20 1.336(4) . ?
N3 C23 1.340(4) . ?
N4 C21 1.321(4) . ?
N4 C22 1.339(4) . ?
C1 C2 1.374(5) . ?
C1 H1A 0.9300 . ?
C2 H2B 0.9300 . ?
C3 C4 1.376(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.491(4) . ?
C6 C7 1.502(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.502(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.497(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.499(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.497(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.511(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.500(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.377(4) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.373(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.504(4) . ?
C25 N5' 1.167(16) . ?
C25 N5 1.182(15) . ?
C25 C25 1.22(3) 2_656 ?
C25 C26' 1.492(16) . ?
C25 N5' 1.60(2) 2_656 ?
C25 C26 1.613(16) . ?
C25 C26' 2.02(2) 2_656 ?
N5 C25 1.182(15) 2_656 ?
N5' N5' 1.05(5) 2_656 ?
N5' C25 1.60(2) 2_656 ?
C26' C26' 1.54(5) 2_656 ?
C26' C25 2.02(2) 2_656 ?
N6 C29 1.493(5) 2_655 ?
N6 C29 1.493(5) . ?
N6 C27 1.505(7) 2_655 ?
N6 C27 1.505(7) . ?
C27 C28 1.529(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.496(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
