#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:31:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179752 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/48/7004832.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_7004832
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 K(CH3CN)(Et4N)'
_chemical_formula_sum            'C58 H77 Cl0 K Mn8 N10 O40'
_chemical_formula_weight         2032.92
_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                 123.9790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.3702(2)
_cell_length_b                   25.8446(5)
_cell_length_c                   16.3161(2)
_cell_measurement_reflns_used    8001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.31
_cell_volume                     8172.0(2)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13923
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .7717
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4136
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7190
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0452
_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)+(0.0418P)²+31.9100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                5797
_reflns_number_total             7190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609948c.txt
_cod_data_source_block           complex_4
_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_sg_symbol_H-M      C2/c
_cod_database_code               7004832
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 0.69804(3) 0.07690(2) 0.66503(4) 0.03421(16) Uani 1 1 d . . .
Mn2 Mn 0.60700(3) 0.17628(2) 0.67176(4) 0.03244(15) Uani 1 1 d . . .
Mn3 Mn 0.75261(3) 0.18641(2) 0.78919(4) 0.03070(15) Uani 1 1 d . . .
Mn4 Mn 0.65818(3) 0.28824(2) 0.64171(4) 0.03313(15) Uani 1 1 d . . .
K1 K 0.5000 0.13936(7) 0.7500 0.0705(5) Uani 1 2 d S . .
O1 O 0.70639(16) 0.01243(11) 0.6131(2) 0.0450(7) Uani 1 1 d . . .
O2 O 0.7110(2) -0.07344(12) 0.6277(3) 0.0665(10) Uani 1 1 d . . .
O3 O 0.58500(16) 0.06649(11) 0.5650(2) 0.0525(8) Uani 1 1 d . . .
O4 O 0.54154(15) 0.11952(11) 0.6250(2) 0.0478(7) Uani 1 1 d . . .
O5 O 0.80946(15) 0.07247(11) 0.7823(2) 0.0464(7) Uani 1 1 d . . .
O6 O 0.82829(15) 0.14019(11) 0.8791(2) 0.0436(7) Uani 1 1 d . . .
O7 O 0.71282(15) 0.11463(11) 0.5775(2) 0.0430(7) Uani 1 1 d . . .
O8 O 0.77765(15) 0.17996(11) 0.6776(2) 0.0426(7) Uani 1 1 d . . .
O9 O 0.54733(15) 0.28944(11) 0.5816(2) 0.0469(7) Uani 1 1 d . . .
O10 O 0.52898(15) 0.21981(11) 0.6443(2) 0.0460(7) Uani 1 1 d . . .
O11 O 0.76676(15) 0.30086(11) 0.7174(2) 0.0437(7) Uani 1 1 d . . .
O12 O 0.81781(14) 0.24308(10) 0.8417(2) 0.0391(6) Uani 1 1 d . . .
O13 O 0.63888(15) 0.25252(11) 0.5230(2) 0.0435(7) Uani 1 1 d . . .
O14 O 0.57863(15) 0.18470(11) 0.5207(2) 0.0452(7) Uani 1 1 d . . .
O15 O 0.62286(16) 0.16883(12) 0.8152(2) 0.0467(7) Uani 1 1 d . . .
O16 O 0.73405(15) 0.19092(11) 0.9100(2) 0.0423(7) Uani 1 1 d . . .
O17 O 0.68672(13) 0.13335(9) 0.72370(18) 0.0316(6) Uani 1 1 d . . .
O18 O 0.67278(13) 0.22978(9) 0.71570(18) 0.0305(6) Uani 1 1 d . . .
O19 O 0.64133(16) 0.35349(10) 0.5756(2) 0.0440(7) Uani 1 1 d . . .
O20 O 0.6071(3) 0.43450(14) 0.5669(3) 0.0892(14) Uani 1 1 d . . .
N1 N 0.69391(18) 0.02534(13) 0.7597(3) 0.0405(8) Uani 1 1 d . . .
N2 N 0.7035(4) -0.0543(2) 0.8788(5) 0.106(2) Uani 1 1 d . . .
N3 N 0.65723(17) 0.33767(12) 0.7443(2) 0.0364(7) Uani 1 1 d . . .
N4 N 0.6361(3) 0.41308(17) 0.8451(3) 0.0673(12) Uani 1 1 d . . .
C1 C 0.6911(3) 0.0350(2) 0.8376(4) 0.0600(13) Uani 1 1 d . . .
H1A H 0.6860 0.0688 0.8522 0.072 Uiso 1 1 calc R . .
C2 C 0.6958(4) -0.0053(2) 0.8961(5) 0.096(2) Uani 1 1 d . . .
H2B H 0.6935 0.0020 0.9500 0.115 Uiso 1 1 calc R . .
C3 C 0.7070(3) -0.0627(2) 0.8018(5) 0.0727(16) Uani 1 1 d . . .
H3A H 0.7125 -0.0965 0.7877 0.087 Uiso 1 1 calc R . .
C4 C 0.7027(2) -0.02353(15) 0.7418(3) 0.0420(10) Uani 1 1 d . . .
C5 C 0.7071(2) -0.03049(16) 0.6544(3) 0.0425(10) Uani 1 1 d . . .
C6 C 0.5366(2) 0.08343(17) 0.5680(4) 0.0505(12) Uani 1 1 d . . .
C7 C 0.4647(3) 0.0619(2) 0.5000(6) 0.096(2) Uani 1 1 d . . .
H7A H 0.4587 0.0503 0.4398 0.144 Uiso 1 1 calc R . .
H7B H 0.4315 0.0885 0.4853 0.144 Uiso 1 1 calc R . .
H7C H 0.4581 0.0334 0.5316 0.144 Uiso 1 1 calc R . .
C8 C 0.8432(2) 0.09556(16) 0.8629(3) 0.0408(10) Uani 1 1 d . . .
C9 C 0.9061(3) 0.0706(2) 0.9498(4) 0.0674(15) Uani 1 1 d . . .
H9A H 0.8949 0.0565 0.9936 0.101 Uiso 1 1 calc R . .
H9B H 0.9420 0.0959 0.9843 0.101 Uiso 1 1 calc R . .
H9C H 0.9217 0.0433 0.9269 0.101 Uiso 1 1 calc R . .
C10 C 0.7522(2) 0.15429(16) 0.6004(3) 0.0384(9) Uani 1 1 d . . .
C11 C 0.7669(3) 0.1693(2) 0.5250(4) 0.0604(14) Uani 1 1 d . . .
H11A H 0.7248 0.1684 0.4602 0.091 Uiso 1 1 calc R . .
H11B H 0.7994 0.1454 0.5277 0.091 Uiso 1 1 calc R . .
H11C H 0.7859 0.2036 0.5388 0.091 Uiso 1 1 calc R . .
C12 C 0.5146(2) 0.26519(17) 0.6081(3) 0.0407(10) Uani 1 1 d . . .
C13 C 0.4528(3) 0.2903(2) 0.5970(4) 0.0628(14) Uani 1 1 d . . .
H13A H 0.4637 0.3255 0.6194 0.094 Uiso 1 1 calc R . .
H13B H 0.4403 0.2719 0.6358 0.094 Uiso 1 1 calc R . .
H13C H 0.4150 0.2897 0.5288 0.094 Uiso 1 1 calc R . .
C14 C 0.8176(2) 0.28290(15) 0.7951(3) 0.0382(9) Uani 1 1 d . . .
C15 C 0.8858(3) 0.3102(2) 0.8418(4) 0.0619(14) Uani 1 1 d . . .
H15A H 0.8974 0.3136 0.7942 0.093 Uiso 1 1 calc R . .
H15B H 0.9209 0.2904 0.8973 0.093 Uiso 1 1 calc R . .
H15C H 0.8827 0.3439 0.8637 0.093 Uiso 1 1 calc R . .
C16 C 0.6013(2) 0.21273(17) 0.4838(3) 0.0412(10) Uani 1 1 d . . .
C17 C 0.5836(3) 0.1986(2) 0.3824(4) 0.0717(16) Uani 1 1 d . . .
H17A H 0.5968 0.1634 0.3827 0.108 Uiso 1 1 calc R . .
H17B H 0.6079 0.2211 0.3650 0.108 Uiso 1 1 calc R . .
H17C H 0.5348 0.2024 0.3350 0.108 Uiso 1 1 calc R . .
C18 C 0.6770(2) 0.18077(15) 0.8968(3) 0.0386(9) Uani 1 1 d . . .
C19 C 0.6709(3) 0.1819(2) 0.9841(4) 0.0598(13) Uani 1 1 d . . .
H19A H 0.6917 0.1514 1.0234 0.090 Uiso 1 1 calc R . .
H19B H 0.6231 0.1832 0.9610 0.090 Uiso 1 1 calc R . .
H19C H 0.6941 0.2120 1.0236 0.090 Uiso 1 1 calc R . .
C20 C 0.6662(2) 0.32785(16) 0.8303(3) 0.0427(10) Uani 1 1 d . . .
H20A H 0.6793 0.2948 0.8573 0.051 Uiso 1 1 calc R . .
C21 C 0.6564(2) 0.36598(19) 0.8808(4) 0.0524(12) Uani 1 1 d . . .
H21A H 0.6645 0.3581 0.9421 0.063 Uiso 1 1 calc R . .
C22 C 0.6267(3) 0.4225(2) 0.7577(4) 0.0667(15) Uani 1 1 d . . .
H22A H 0.6123 0.4553 0.7301 0.080 Uiso 1 1 calc R . .
C23 C 0.6373(2) 0.38550(16) 0.7074(3) 0.0437(10) Uani 1 1 d . . .
C24 C 0.6270(3) 0.39358(17) 0.6091(4) 0.0519(12) Uani 1 1 d . . .
C25 C 0.5213(13) -0.0123(6) 0.7953(15) 0.137(8) Uani 0.50 1 d PD . .
N5 N 0.5000 0.0259(9) 0.7500 0.124(10) Uiso 0.50 2 d SPD . 1
C26 C 0.5592(15) -0.0632(9) 0.854(2) 0.090(8) Uiso 0.25 1 d PD . 1
N5' N 0.527(2) 0.0313(9) 0.792(3) 0.132(12) Uiso 0.25 1 d PD . 2
C26' C 0.5199(16) -0.0696(8) 0.804(2) 0.087(8) Uiso 0.25 1 d PD . 2
N6 N 0.5000 0.3924(3) 0.2500 0.086(2) Uani 1 2 d SD . .
C27 C 0.4399(7) 0.4248(5) 0.2302(8) 0.240(8) Uani 1 1 d D . .
H27A H 0.4540 0.4437 0.2900 0.288 Uiso 1 1 calc R . .
H27B H 0.4029 0.4017 0.2166 0.288 Uiso 1 1 calc R . .
C28 C 0.4116(11) 0.4631(5) 0.1458(9) 0.378(16) Uani 1 1 d D . .
H28A H 0.3728 0.4809 0.1381 0.567 Uiso 1 1 calc R . .
H28B H 0.3972 0.4450 0.0858 0.567 Uiso 1 1 calc R . .
H28C H 0.4467 0.4878 0.1600 0.567 Uiso 1 1 calc R . .
C29 C 0.5224(4) 0.3616(3) 0.3399(5) 0.100(2) Uani 1 1 d D . .
H29A H 0.5338 0.3852 0.3931 0.120 Uiso 1 1 calc R . .
H29B H 0.5643 0.3432 0.3589 0.120 Uiso 1 1 calc R . .
C30 C 0.4709(3) 0.3230(3) 0.3302(5) 0.0870(19) Uani 1 1 d D . .
H30A H 0.4902 0.3048 0.3915 0.131 Uiso 1 1 calc R . .
H30B H 0.4598 0.2988 0.2787 0.131 Uiso 1 1 calc R . .
H30C H 0.4298 0.3407 0.3142 0.131 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'
K K 0.2009 0.2494 '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 97.02(12) . . ?
O17 Mn1 O1 172.48(12) . . ?
O7 Mn1 O1 90.45(12) . . ?
O17 Mn1 N1 92.39(12) . . ?
O7 Mn1 N1 169.17(13) . . ?
O1 Mn1 N1 80.27(13) . . ?
O17 Mn1 O5 91.90(11) . . ?
O7 Mn1 O5 93.18(12) . . ?
O1 Mn1 O5 88.62(12) . . ?
N1 Mn1 O5 81.12(13) . . ?
O17 Mn1 O3 91.17(12) . . ?
O7 Mn1 O3 98.67(13) . . ?
O1 Mn1 O3 86.75(12) . . ?
N1 Mn1 O3 86.45(13) . . ?
O5 Mn1 O3 167.30(12) . . ?
O18 Mn2 O17 82.62(11) . . ?
O18 Mn2 O4 177.55(12) . . ?
O17 Mn2 O4 95.41(12) . . ?
O18 Mn2 O10 97.02(12) . . ?
O17 Mn2 O10 168.93(12) . . ?
O4 Mn2 O10 85.20(13) . . ?
O18 Mn2 O15 92.50(11) . . ?
O17 Mn2 O15 86.19(11) . . ?
O4 Mn2 O15 88.81(13) . . ?
O10 Mn2 O15 82.78(12) . . ?
O18 Mn2 O14 91.43(11) . . ?
O17 Mn2 O14 99.47(11) . . ?
O4 Mn2 O14 87.46(12) . . ?
O10 Mn2 O14 91.60(12) . . ?
O15 Mn2 O14 173.49(12) . . ?
O18 Mn2 Mn3 42.24(8) . . ?
O17 Mn2 Mn3 41.37(7) . . ?
O4 Mn2 Mn3 136.06(10) . . ?
O10 Mn2 Mn3 135.27(9) . . ?
O15 Mn2 Mn3 82.06(8) . . ?
O14 Mn2 Mn3 104.30(8) . . ?
O18 Mn2 K1 130.92(8) . . ?
O17 Mn2 K1 113.34(8) . . ?
O4 Mn2 K1 51.23(9) . . ?
O10 Mn2 K1 58.78(9) . . ?
O15 Mn2 K1 46.35(8) . . ?
O14 Mn2 K1 127.60(8) . . ?
Mn3 Mn2 K1 127.49(2) . . ?
O17 Mn3 O18 82.51(11) . . ?
O17 Mn3 O12 173.47(11) . . ?
O18 Mn3 O12 94.86(11) . . ?
O17 Mn3 O6 95.21(11) . . ?
O18 Mn3 O6 169.96(12) . . ?
O12 Mn3 O6 88.38(12) . . ?
O17 Mn3 O8 89.24(11) . . ?
O18 Mn3 O8 98.18(11) . . ?
O12 Mn3 O8 85.21(11) . . ?
O6 Mn3 O8 91.56(12) . . ?
O17 Mn3 O16 92.18(11) . . ?
O18 Mn3 O16 85.46(11) . . ?
O12 Mn3 O16 93.58(11) . . ?
O6 Mn3 O16 84.85(12) . . ?
O8 Mn3 O16 176.25(11) . . ?
O17 Mn3 Mn2 42.09(8) . . ?
O18 Mn3 Mn2 41.41(7) . . ?
O12 Mn3 Mn2 136.09(9) . . ?
O6 Mn3 Mn2 133.88(9) . . ?
O8 Mn3 Mn2 101.95(8) . . ?
O16 Mn3 Mn2 81.39(8) . . ?
O18 Mn4 O19 173.08(12) . . ?
O18 Mn4 O13 96.74(12) . . ?
O19 Mn4 O13 89.82(12) . . ?
O18 Mn4 N3 93.24(12) . . ?
O19 Mn4 N3 79.92(12) . . ?
O13 Mn4 N3 165.77(13) . . ?
O18 Mn4 O11 91.23(11) . . ?
O19 Mn4 O11 89.71(12) . . ?
O13 Mn4 O11 100.72(12) . . ?
N3 Mn4 O11 89.15(12) . . ?
O18 Mn4 O9 92.53(11) . . ?
O19 Mn4 O9 85.22(12) . . ?
O13 Mn4 O9 90.17(12) . . ?
N3 Mn4 O9 79.26(12) . . ?
O11 Mn4 O9 167.99(12) . . ?
O15 K1 O15 145.36(16) 2_656 . ?
O15 K1 O4 65.47(9) 2_656 2_656 ?
O15 K1 O4 121.74(9) . 2_656 ?
O15 K1 O4 121.74(9) 2_656 . ?
O15 K1 O4 65.47(9) . . ?
O4 K1 O4 158.53(14) 2_656 . ?
O15 K1 N5' 98.3(8) 2_656 2_656 ?
O15 K1 N5' 115.9(8) . 2_656 ?
O4 K1 N5' 82.7(7) 2_656 2_656 ?
O4 K1 N5' 76.3(7) . 2_656 ?
O15 K1 N5' 115.9(8) 2_656 . ?
O15 K1 N5' 98.3(8) . . ?
O4 K1 N5' 76.3(7) 2_656 . ?
O4 K1 N5' 82.7(7) . . ?
N5' K1 N5' 25.1(17) 2_656 . ?
O15 K1 N5 107.32(8) 2_656 . ?
O15 K1 N5 107.32(8) . . ?
O4 K1 N5 79.26(7) 2_656 . ?
O4 K1 N5 79.26(7) . . ?
N5' K1 N5 12.5(9) 2_656 . ?
N5' K1 N5 12.5(9) . . ?
O15 K1 O10 58.19(9) 2_656 2_656 ?
O15 K1 O10 96.65(10) . 2_656 ?
O4 K1 O10 54.46(8) 2_656 2_656 ?
O4 K1 O10 146.99(10) . 2_656 ?
N5' K1 O10 136.1(7) 2_656 2_656 ?
N5' K1 O10 128.9(8) . 2_656 ?
N5 K1 O10 133.68(6) . 2_656 ?
O15 K1 O10 96.65(10) 2_656 . ?
O15 K1 O10 58.19(9) . . ?
O4 K1 O10 146.99(10) 2_656 . ?
O4 K1 O10 54.46(8) . . ?
N5' K1 O10 128.9(8) 2_656 . ?
N5' K1 O10 136.1(7) . . ?
N5 K1 O10 133.68(6) . . ?
O10 K1 O10 92.64(12) 2_656 . ?
O15 K1 Mn2 37.74(7) 2_656 2_656 ?
O15 K1 Mn2 128.99(8) . 2_656 ?
O4 K1 Mn2 33.35(6) 2_656 2_656 ?
O4 K1 Mn2 159.46(7) . 2_656 ?
N5' K1 Mn2 104.2(7) 2_656 2_656 ?
N5' K1 Mn2 106.6(7) . 2_656 ?
N5 K1 Mn2 105.75(3) . 2_656 ?
O10 K1 Mn2 34.01(5) 2_656 2_656 ?
O10 K1 Mn2 117.00(7) . 2_656 ?
O15 K1 Mn2 128.99(8) 2_656 . ?
O15 K1 Mn2 37.74(7) . . ?
O4 K1 Mn2 159.46(7) 2_656 . ?
O4 K1 Mn2 33.35(6) . . ?
N5' K1 Mn2 106.6(7) 2_656 . ?
N5' K1 Mn2 104.2(7) . . ?
N5 K1 Mn2 105.75(3) . . ?
O10 K1 Mn2 117.00(7) 2_656 . ?
O10 K1 Mn2 34.01(5) . . ?
Mn2 K1 Mn2 148.50(6) 2_656 . ?
C5 O1 Mn1 119.2(3) . . ?
C6 O3 Mn1 131.9(3) . . ?
C6 O4 Mn2 124.7(3) . . ?
C6 O4 K1 138.6(3) . . ?
Mn2 O4 K1 95.41(12) . . ?
C8 O5 Mn1 129.3(3) . . ?
C8 O6 Mn3 129.5(3) . . ?
C10 O7 Mn1 126.0(3) . . ?
C10 O8 Mn3 132.7(3) . . ?
C12 O9 Mn4 129.8(3) . . ?
C12 O10 Mn2 127.1(3) . . ?
C12 O10 K1 144.9(3) . . ?
Mn2 O10 K1 87.20(10) . . ?
C14 O11 Mn4 132.8(3) . . ?
C14 O12 Mn3 127.3(3) . . ?
C16 O13 Mn4 126.4(3) . . ?
C16 O14 Mn2 132.0(3) . . ?
C18 O15 Mn2 125.8(3) . . ?
C18 O15 K1 138.0(3) . . ?
Mn2 O15 K1 95.90(11) . . ?
C18 O16 Mn3 123.2(3) . . ?
Mn1 O17 Mn3 124.14(14) . . ?
Mn1 O17 Mn2 128.04(14) . . ?
Mn3 O17 Mn2 96.54(11) . . ?
Mn4 O18 Mn2 122.61(13) . . ?
Mn4 O18 Mn3 130.41(14) . . ?
Mn2 O18 Mn3 96.36(11) . . ?
C24 O19 Mn4 118.9(3) . . ?
C1 N1 C4 118.7(4) . . ?
C1 N1 Mn1 129.4(3) . . ?
C4 N1 Mn1 111.5(3) . . ?
C3 N2 C2 116.4(5) . . ?
C20 N3 C23 117.6(4) . . ?
C20 N3 Mn4 131.2(3) . . ?
C23 N3 Mn4 110.9(3) . . ?
C21 N4 C22 116.3(4) . . ?
N1 C1 C2 119.5(5) . . ?
N1 C1 H1A 120.2 . . ?
C2 C1 H1A 120.2 . . ?
N2 C2 C1 122.7(5) . . ?
N2 C2 H2B 118.7 . . ?
C1 C2 H2B 118.7 . . ?
N2 C3 C4 122.6(5) . . ?
N2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
N1 C4 C3 120.0(4) . . ?
N1 C4 C5 114.9(4) . . ?
C3 C4 C5 125.0(4) . . ?
O2 C5 O1 125.4(4) . . ?
O2 C5 C4 120.7(4) . . ?
O1 C5 C4 113.9(3) . . ?
O3 C6 O4 125.0(4) . . ?
O3 C6 C7 120.4(5) . . ?
O4 C6 C7 114.5(5) . . ?
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 124.6(4) . . ?
O5 C8 C9 119.9(4) . . ?
O6 C8 C9 115.5(4) . . ?
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 125.5(4) . . ?
O8 C10 C11 119.6(4) . . ?
O7 C10 C11 115.0(4) . . ?
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 125.1(4) . . ?
O9 C12 C13 118.6(4) . . ?
O10 C12 C13 116.3(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 . . ?
O11 C14 O12 126.2(4) . . ?
O11 C14 C15 118.6(4) . . ?
O12 C14 C15 115.2(4) . . ?
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 126.4(4) . . ?
O14 C16 C17 117.6(4) . . ?
O13 C16 C17 115.9(4) . . ?
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 125.2(4) . . ?
O16 C18 C19 119.1(4) . . ?
O15 C18 C19 115.7(4) . . ?
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 120.9(4) . . ?
N3 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
N4 C21 C20 122.2(4) . . ?
N4 C21 H21A 118.9 . . ?
C20 C21 H21A 118.9 . . ?
N4 C22 C23 122.4(5) . . ?
N4 C22 H22A 118.8 . . ?
C23 C22 H22A 118.8 . . ?
N3 C23 C22 120.5(4) . . ?
N3 C23 C24 114.7(4) . . ?
C22 C23 C24 124.8(4) . . ?
O20 C24 O19 124.6(4) . . ?
O20 C24 C23 120.9(4) . . ?
O19 C24 C23 114.5(4) . . ?
N5' C25 N5 32(2) . . ?
N5' C25 C25 89(3) . 2_656 ?
N5 C25 C25 57.9(14) . 2_656 ?
N5' C25 C26' 175(4) . . ?
N5 C25 C26' 152(3) . . ?
C25 C25 C26' 94.1(15) 2_656 . ?
N5' C25 C26 144(4) . . ?
N5 C25 C26 171(2) . . ?
C25 C25 C26 122.0(15) 2_656 . ?
C26' C25 C26 31.4(13) . . ?
N5' C25 N5' 48(4) . 2_656 ?
N5 C25 N5' 16.2(18) . 2_656 ?
C25 C25 N5' 43.1(11) 2_656 2_656 ?
C26' C25 N5' 135.6(19) . 2_656 ?
C26 C25 N5' 165.0(18) . 2_656 ?
N5' C25 C26' 135(3) . 2_656 ?
N5 C25 C26' 105.7(19) . 2_656 ?
C25 C25 C26' 47.9(8) 2_656 2_656 ?
C26' C25 C26' 47.1(18) . 2_656 ?
C26 C25 C26' 74.2(16) . 2_656 ?
N5' C25 C26' 91.0(13) 2_656 2_656 ?
C25 N5 C25 64(3) 2_656 . ?
C25 N5 K1 147.9(14) 2_656 . ?
C25 N5 K1 147.9(14) . . ?
C25 N5' N5' 89(3) . 2_656 ?
C25 N5' C25 48(2) . 2_656 ?
N5' N5' C25 43.1(11) 2_656 2_656 ?
C25 N5' K1 164(4) . . ?
N5' N5' K1 77.5(9) 2_656 . ?
C25 N5' K1 120.1(18) 2_656 . ?
C26' C26' C25 85.1(14) 2_656 . ?
C26' C26' C25 47.8(8) 2_656 2_656 ?
C25 C26' C25 38.0(14) . 2_656 ?
C29 N6 C29 115.0(7) . 2_655 ?
C29 N6 C27 106.4(5) . . ?
C29 N6 C27 108.3(6) 2_655 . ?
C29 N6 C27 108.3(6) . 2_655 ?
C29 N6 C27 106.4(5) 2_655 2_655 ?
C27 N6 C27 112.6(13) . 2_655 ?
N6 C27 C28 116.1(10) . . ?
N6 C27 H27A 108.3 . . ?
C28 C27 H27A 108.3 . . ?
N6 C27 H27B 108.3 . . ?
C28 C27 H27B 108.3 . . ?
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 115.7(6) . . ?
N6 C29 H29A 108.4 . . ?
C30 C29 H29A 108.4 . . ?
N6 C29 H29B 108.4 . . ?
C30 C29 H29B 108.4 . . ?
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 1.843(2) . ?
Mn1 O7 1.913(3) . ?
Mn1 O1 1.928(3) . ?
Mn1 N1 2.082(3) . ?
Mn1 O5 2.210(3) . ?
Mn1 O3 2.213(3) . ?
Mn2 O18 1.886(2) . ?
Mn2 O17 1.912(3) . ?
Mn2 O4 1.942(3) . ?
Mn2 O10 1.969(3) . ?
Mn2 O15 2.163(3) . ?
Mn2 O14 2.176(3) . ?
Mn2 Mn3 2.8340(8) . ?
Mn2 K1 3.5158(8) . ?
Mn3 O17 1.885(2) . ?
Mn3 O18 1.917(2) . ?
Mn3 O12 1.934(3) . ?
Mn3 O6 1.951(3) . ?
Mn3 O8 2.209(3) . ?
Mn3 O16 2.246(3) . ?
Mn4 O18 1.843(2) . ?
Mn4 O19 1.920(3) . ?
Mn4 O13 1.957(3) . ?
Mn4 N3 2.116(3) . ?
Mn4 O11 2.137(3) . ?
Mn4 O9 2.199(3) . ?
K1 O15 2.558(3) 2_656 ?
K1 O15 2.558(3) . ?
K1 O4 2.754(3) 2_656 ?
K1 O4 2.754(3) . ?
K1 N5' 2.86(2) 2_656 ?
K1 N5' 2.86(2) . ?
K1 N5 2.93(2) . ?
K1 O10 3.010(3) 2_656 ?
K1 O10 3.010(3) . ?
K1 Mn2 3.5158(8) 2_656 ?
O1 C5 1.293(5) . ?
O2 C5 1.214(5) . ?
O3 C6 1.239(6) . ?
O4 C6 1.275(5) . ?
O5 C8 1.245(5) . ?
O6 C8 1.274(5) . ?
O7 C10 1.285(5) . ?
O8 C10 1.241(5) . ?
O9 C12 1.239(5) . ?
O10 C12 1.271(5) . ?
O11 C14 1.246(5) . ?
O12 C14 1.278(5) . ?
O13 C16 1.269(5) . ?
O14 C16 1.235(5) . ?
O15 C18 1.260(5) . ?
O16 C18 1.253(5) . ?
O19 C24 1.300(5) . ?
O20 C24 1.204(5) . ?
N1 C1 1.332(6) . ?
N1 C4 1.337(5) . ?
N2 C3 1.321(7) . ?
N2 C2 1.333(8) . ?
N3 C20 1.323(5) . ?
N3 C23 1.340(5) . ?
N4 C21 1.318(6) . ?
N4 C22 1.336(6) . ?
C1 C2 1.376(7) . ?
C1 H1A 0.9300 . ?
C2 H2B 0.9300 . ?
C3 C4 1.372(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.498(6) . ?
C6 C7 1.510(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.504(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.502(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.499(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.504(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.508(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.509(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.383(6) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.370(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.498(6) . ?
C25 N5' 1.140(19) . ?
C25 N5 1.165(17) . ?
C25 C25 1.24(4) 2_656 ?
C25 C26' 1.490(17) . ?
C25 C26 1.577(18) . ?
C25 N5' 1.67(3) 2_656 ?
C25 C26' 2.00(3) 2_656 ?
N5 C25 1.165(17) 2_656 ?
N5' N5' 1.24(9) 2_656 ?
N5' C25 1.67(3) 2_656 ?
C26' C26' 1.47(6) 2_656 ?
C26' C25 2.00(3) 2_656 ?
N6 C29 1.484(7) . ?
N6 C29 1.484(7) 2_655 ?
N6 C27 1.506(10) . ?
N6 C27 1.506(10) 2_655 ?
C27 C28 1.517(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.503(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
