#------------------------------------------------------------------------------
#$Date: 2016-05-21 04:10:29 +0300 (Sat, 21 May 2016) $
#$Revision: 183055 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/16/2241693.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2241693
loop_
_publ_author_name
'Dhifallah, Fatma'
'Belkhiria, Mohamed Salah'
_publ_section_title
;
 Crystal structure of hexakis(dimethylformamide-κO)manganese(II)
 decakis(dimethylformamide-1κ⁵O,2κ⁵O)[μ-octadecatungstodiphosphato(V)-κO:κO']dimanganate(II)
 dimethylformamide disolvate
;
_journal_coeditor_code           GK2660
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              841
_journal_page_last               844
_journal_paper_doi               10.1107/S2056989016007842
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Mn (C3 H7 N O)6] [Mn2 (P2 W18 O62) (C3 H7 N O)10], 2C3 H7 N O'
_chemical_formula_moiety
'C18 H42 Mn N6 O6 2+, C30 H70 Mn2 N10 O72 P2 W18 2-, 2(C3 H7 N O)'
_chemical_formula_sum            'C54 H126 Mn3 N18 O80 P2 W18'
_chemical_formula_weight         5843.78
_chemical_name_common
'Manganese(II) Wells--Dawson polyoxotungstate'
_chemical_name_systematic
;Hexakis(dimethylformamide-κO)manganese(II)
decakis(dimethylformamide-1κ⁵O,2κ⁵O)[μ-octadecatungstodiphosphato(V)-κO:κO']dimanganate(II)
dimethylformamide disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.896(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.9702(5)
_cell_length_b                   14.3845(2)
_cell_length_c                   34.1762(7)
_cell_measurement_reflns_used    36494
_cell_measurement_temperature    203.00(10)
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      3.56
_cell_volume                     12302.3(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 1997)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla et al.,  2005)
;
_diffrn_ambient_temperature      203.00(10)
_diffrn_detector_area_resol_mean 5.3048
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       'CCD plate, AtlasS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            110388
_diffrn_reflns_theta_full        27.8760
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         3.2673
_exptl_absorpt_coefficient_mu    17.178
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.155
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             10612
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.073
_refine_diff_density_min         -2.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         14565
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0162P)²+165.2372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                12616
_reflns_number_total             14565
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            gk2660sup1.cif
_cod_data_source_block           I
_cod_database_code               2241693
_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+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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
W W1 0.37578(2) 0.25005(2) 0.09160(2) 0.01620(6) Uani d 1
W W2 0.50414(2) 0.24682(2) 0.09871(2) 0.01727(7) Uani d 1
W W3 0.43807(2) 0.04441(2) 0.09488(2) 0.01678(7) Uani d 1
W W4 0.40732(2) -0.02952(2) 0.18763(2) 0.01452(6) Uani d 1
W W5 0.34442(2) 0.17355(2) 0.18329(2) 0.01371(6) Uani d 1
W W6 0.41338(2) 0.39654(2) 0.18805(2) 0.01413(6) Uani d 1
W W7 0.54022(2) 0.39688(2) 0.19367(2) 0.01493(6) Uani d 1
W W8 0.61092(2) 0.17568(2) 0.19893(2) 0.01534(6) Uani d 1
W W9 0.54669(2) -0.02755(2) 0.19409(2) 0.01516(6) Uani d 1
P P1 0.47540(6) 0.18140(11) 0.18750(5) 0.0083(3) Uani d 1
Mn Mn2 0.2500 -0.2500 0.0000 0.0409(5) Uani d 1
Mn Mn1 0.19102(4) 0.22616(8) 0.14462(3) 0.0211(2) Uani d 1
O O1 0.43086(19) 0.2875(3) 0.07249(14) 0.0173(10) Uani d 1
O O2 0.48124(18) 0.1261(3) 0.07564(14) 0.0163(10) Uani d 1
O O3 0.38000(18) 0.1277(3) 0.06966(14) 0.0185(11) Uani d 1
O O4 0.39411(18) 0.3486(3) 0.13100(14) 0.0146(10) Uani d 1
O O5 0.51474(18) 0.3470(3) 0.13758(14) 0.0169(10) Uani d 1
O O6 0.56452(19) 0.1928(3) 0.14063(15) 0.0182(10) Uani d 1
O O7 0.50353(19) 0.0014(3) 0.13637(15) 0.0189(11) Uani d 1
O O8 0.40523(18) 0.0009(3) 0.13129(14) 0.0164(10) Uani d 1
O O9 0.34566(18) 0.1923(3) 0.12803(14) 0.0163(10) Uani d 1
O O10 0.4228(2) -0.0405(3) 0.05695(15) 0.0238(11) Uani d 1
O O11 0.3207(2) 0.2898(3) 0.05154(15) 0.0235(11) Uani d 1
O O12 0.5302(2) 0.2890(4) 0.06374(16) 0.0247(12) Uani d 1
O O13 0.45612(18) 0.1809(3) 0.13790(14) 0.0147(10) Uani d 1
O O14 0.43198(18) 0.1303(3) 0.19850(13) 0.0130(9) Uani d 1
O O15 0.52899(17) 0.1298(3) 0.20425(14) 0.0135(10) Uani d 1
O O16 0.48044(17) 0.2830(3) 0.20144(13) 0.0132(9) Uani d 1
O O17 0.47296(19) 0.4582(3) 0.18215(14) 0.0189(11) Uani d 1
O O18 0.59021(19) 0.2974(3) 0.20752(15) 0.0184(10) Uani d 1
O O19 0.60400(18) 0.0442(3) 0.18997(15) 0.0163(10) Uani d 1
O O20 0.48063(18) -0.0510(3) 0.20113(14) 0.0154(10) Uani d 1
O O21 0.34336(17) 0.0432(3) 0.17492(14) 0.0155(10) Uani d 1
O O22 0.37225(18) 0.2954(3) 0.19530(14) 0.0149(10) Uani d 1
O O23 0.36766(19) 0.4849(3) 0.17599(15) 0.0195(11) Uani d 1
O O24 0.44329(19) 0.4122(3) 0.24722(14) 0.0180(10) Uani d 1
O O25 0.5769(2) 0.4870(3) 0.18580(15) 0.0227(11) Uani d 1
O O26 0.6705(2) 0.1949(3) 0.19370(15) 0.0233(11) Uani d 1
O O27 0.5661(2) -0.1362(3) 0.18549(16) 0.0248(12) Uani d 1
O O28 0.58041(19) -0.0248(3) 0.25425(15) 0.0194(11) Uani d 1
O O29 0.3805(2) -0.1384(3) 0.17621(16) 0.0237(11) Uani d 1
O O30 0.36338(18) 0.1547(3) 0.24209(15) 0.0171(10) Uani d 1
O O31 0.27687(18) 0.1915(3) 0.17009(15) 0.0196(11) Uani d 1
O O32 0.1799(2) 0.1920(4) 0.20183(17) 0.0331(13) Uani d 1
C C1 0.1360(3) 0.1824(5) 0.2056(3) 0.0267(17) Uani d 1
H H1 0.1054 0.1777 0.1813 0.032 Uiso calc 1
N N1 0.1307(3) 0.1788(4) 0.2425(2) 0.0292(15) Uani d 1
C C2 0.1757(4) 0.1879(8) 0.2817(3) 0.051(3) Uani d 1
H H2A 0.2080 0.1913 0.2761 0.077 Uiso calc 1
H H2B 0.1773 0.1349 0.2992 0.077 Uiso calc 1
H H2C 0.1719 0.2434 0.2959 0.077 Uiso calc 1
C C3 0.0781(4) 0.1705(6) 0.2448(3) 0.039(2) Uani d 1
H H3A 0.0516 0.1654 0.2168 0.059 Uiso calc 1
H H3B 0.0710 0.2245 0.2584 0.059 Uiso calc 1
H H3C 0.0770 0.1161 0.2607 0.059 Uiso calc 1
O O33 0.1758(3) 0.0825(4) 0.12398(19) 0.0391(15) Uani d 1
C C4 0.2072(4) 0.0196(6) 0.1289(3) 0.042(2) Uani d 1
H H4 0.2430 0.0358 0.1368 0.051 Uiso calc 1
N N2 0.1956(3) -0.0703(5) 0.1241(2) 0.043(2) Uani d 1
C C5 0.2378(4) -0.1366(7) 0.1287(4) 0.061(3) Uani d 1
H H5A 0.2712 -0.1043 0.1358 0.091 Uiso calc 1
H H5B 0.2300 -0.1697 0.1027 0.091 Uiso calc 1
H H5C 0.2403 -0.1798 0.1508 0.091 Uiso calc 1
C C6 0.1425(5) -0.1066(9) 0.1137(5) 0.083(4) Uani d 1
H H6A 0.1202 -0.0598 0.1187 0.124 Uiso calc 1
H H6B 0.1438 -0.1599 0.1309 0.124 Uiso calc 1
H H6C 0.1282 -0.1244 0.0845 0.124 Uiso calc 1
O O34 0.1075(2) 0.2531(5) 0.1134(2) 0.0490(18) Uani d 1
C C7 0.0757(4) 0.3129(8) 0.0919(3) 0.047(3) Uani d 1
H H7 0.0626 0.3560 0.1060 0.057 Uiso calc 1
N N3 0.0595(3) 0.3190(6) 0.0512(2) 0.046(2) Uani d 1
C C8 0.0175(6) 0.3811(11) 0.0260(4) 0.102(6) Uani d 1
H H8A 0.0122 0.3740 -0.0032 0.153 Uiso calc 1
H H8B -0.0150 0.3665 0.0300 0.153 Uiso calc 1
H H8C 0.0276 0.4442 0.0345 0.153 Uiso calc 1
C C9 0.0798(5) 0.2567(9) 0.0271(3) 0.070(4) Uani d 1
H H9A 0.0634 0.2715 -0.0024 0.105 Uiso calc 1
H H9B 0.1179 0.2640 0.0361 0.105 Uiso calc 1
H H9C 0.0717 0.1936 0.0316 0.105 Uiso calc 1
O O35 0.2046(2) 0.2857(4) 0.09136(17) 0.0309(13) Uani d 1
C C10 0.2390(3) 0.3475(5) 0.0961(2) 0.0229(16) Uani d 1
H H10 0.2683 0.3492 0.1214 0.027 Uiso calc 1
N N4 0.2362(3) 0.4106(4) 0.0672(2) 0.0265(15) Uani d 1
C C11 0.1928(4) 0.4060(7) 0.0266(3) 0.047(3) Uani d 1
H H11A 0.1972 0.3522 0.0116 0.071 Uiso calc 1
H H11B 0.1930 0.4609 0.0107 0.071 Uiso calc 1
H H11C 0.1595 0.4018 0.0305 0.071 Uiso calc 1
C C12 0.2799(3) 0.4762(5) 0.0728(3) 0.0312(19) Uani d 1
H H12A 0.3031 0.4782 0.1020 0.047 Uiso calc 1
H H12B 0.2655 0.5370 0.0639 0.047 Uiso calc 1
H H12C 0.2999 0.4564 0.0562 0.047 Uiso calc 1
O O36 0.2124(3) 0.3636(4) 0.1703(2) 0.0421(16) Uani d 1
C C13 0.2043(3) 0.4050(6) 0.1989(3) 0.036(2) Uani d 1
H H13 0.1689 0.4132 0.1960 0.043 Uiso calc 1
N N5 0.2409(3) 0.4385(5) 0.2327(2) 0.0294(15) Uani d 1
C C14 0.2278(4) 0.4882(8) 0.2646(3) 0.056(3) Uani d 1
H H14A 0.2602 0.5071 0.2870 0.084 Uiso calc 1
H H14B 0.2069 0.5421 0.2522 0.084 Uiso calc 1
H H14C 0.2078 0.4483 0.2758 0.084 Uiso calc 1
C C15 0.2964(4) 0.4234(11) 0.2408(4) 0.092(5) Uani d 1
H H15A 0.3123 0.3885 0.2663 0.138 Uiso calc 1
H H15B 0.3142 0.4823 0.2436 0.138 Uiso calc 1
H H15C 0.2999 0.3895 0.2177 0.138 Uiso calc 1
O O37 0.3191(3) -0.2804(5) 0.0546(2) 0.058(2) Uani d 1
C C16 0.3642(4) -0.2458(7) 0.0716(3) 0.045(2) Uani d 1
H H16 0.3728 -0.1956 0.0581 0.054 Uiso calc 1
N N6 0.4007(3) -0.2743(5) 0.1069(2) 0.0357(17) Uani d 1
C C17 0.4532(4) -0.2344(7) 0.1243(3) 0.053(3) Uani d 1
H H17A 0.4794 -0.2818 0.1272 0.080 Uiso calc 1
H H17B 0.4589 -0.2082 0.1515 0.080 Uiso calc 1
H H17C 0.4565 -0.1865 0.1058 0.080 Uiso calc 1
C C18 0.3876(5) -0.3450(8) 0.1311(4) 0.070(4) Uani d 1
H H18A 0.3500 -0.3577 0.1190 0.106 Uiso calc 1
H H18B 0.3970 -0.3240 0.1596 0.106 Uiso calc 1
H H18C 0.4071 -0.4007 0.1309 0.106 Uiso calc 1
O O38 0.2501(3) -0.1093(5) 0.0233(2) 0.058(2) Uani d 1
C C19 0.2095(5) -0.0671(8) 0.0183(3) 0.054(3) Uani d 1
H H19 0.1771 -0.0971 0.0045 0.065 Uiso calc 1
N N7 0.2083(4) 0.0211(5) 0.0315(2) 0.044(2) Uani d 1
C C20 0.2519(6) 0.0778(11) 0.0525(5) 0.104(6) Uani d 1
H H20A 0.2840 0.0413 0.0617 0.156 Uiso calc 1
H H20B 0.2474 0.1056 0.0765 0.156 Uiso calc 1
H H20C 0.2543 0.1257 0.0337 0.156 Uiso calc 1
C C21 0.1563(6) 0.0636(9) 0.0208(4) 0.079(4) Uani d 1
H H21A 0.1290 0.0182 0.0079 0.119 Uiso calc 1
H H21B 0.1526 0.1140 0.0016 0.119 Uiso calc 1
H H21C 0.1527 0.0868 0.0460 0.119 Uiso calc 1
O O39 0.2057(3) -0.2996(5) 0.0390(3) 0.067(2) Uani d 1
C C22 0.1679(6) -0.3436(8) 0.0404(4) 0.069(3) Uani d 1
H H22 0.1387 -0.3512 0.0153 0.083 Uiso calc 1
N N8 0.1648(5) -0.3803(7) 0.0733(3) 0.067(3) Uani d 1
C C23 0.1136(8) -0.4306(18) 0.0683(8) 0.184(11) Uani d 1
H H23A 0.1160 -0.4551 0.0951 0.276 Uiso calc 1
H H23B 0.0842 -0.3879 0.0581 0.276 Uiso calc 1
H H23C 0.1081 -0.4806 0.0485 0.276 Uiso calc 1
C C24 0.2036(7) -0.3869(10) 0.1143(4) 0.096(5) Uani d 1
H H24A 0.2367 -0.3613 0.1148 0.144 Uiso calc 1
H H24B 0.2087 -0.4510 0.1227 0.144 Uiso calc 1
H H24C 0.1918 -0.3529 0.1334 0.144 Uiso calc 1
O O40 0.4111(6) -0.3352(9) 0.0133(4) 0.136(5) Uani d 1
C C25 0.4542(6) -0.3711(11) 0.0229(6) 0.109(6) Uani d 1
H H25 0.4747 -0.3531 0.0076 0.131 Uiso calc 1
N N9 0.4758(5) -0.4331(10) 0.0530(5) 0.111(5) Uani d 1
C C26 0.4464(9) -0.4739(11) 0.0759(5) 0.125(7) Uani d 1
H H26A 0.4150 -0.4376 0.0717 0.188 Uiso calc 1
H H26B 0.4684 -0.4754 0.1054 0.188 Uiso calc 1
H H26C 0.4362 -0.5361 0.0660 0.188 Uiso calc 1
C C27 0.5270(9) -0.4643(16) 0.0653(11) 0.27(2) Uani d 1
H H27A 0.5304 -0.5217 0.0804 0.410 Uiso calc 1
H H27B 0.5508 -0.4189 0.0833 0.410 Uiso calc 1
H H27C 0.5359 -0.4743 0.0409 0.410 Uiso calc 1
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'
P P 0.1023 0.0942 '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'
W W -0.8490 6.8722 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O11 W1 O4 . . 103.8(2)
O11 W1 O1 . . 100.8(2)
O4 W1 O1 . . 90.1(2)
O11 W1 O9 . . 102.4(2)
O4 W1 O9 . . 85.64(19)
O1 W1 O9 . . 156.78(19)
O11 W1 O3 . . 98.9(2)
O4 W1 O3 . . 157.21(18)
O1 W1 O3 . . 87.6(2)
O9 W1 O3 . . 87.6(2)
O11 W1 O13 . . 169.8(2)
O4 W1 O13 . . 84.73(17)
O1 W1 O13 . . 73.32(17)
O9 W1 O13 . . 83.55(18)
O3 W1 O13 . . 72.89(16)
O12 W2 O6 . . 102.3(2)
O12 W2 O5 . . 103.0(2)
O6 W2 O5 . . 85.4(2)
O12 W2 O2 . . 100.9(2)
O6 W2 O2 . . 89.63(19)
O5 W2 O2 . . 156.2(2)
O12 W2 O1 . . 100.6(2)
O6 W2 O1 . . 157.0(2)
O5 W2 O1 . . 87.5(2)
O2 W2 O1 . . 88.1(2)
O12 W2 O13 . . 171.0(2)
O6 W2 O13 . . 84.57(18)
O5 W2 O13 . . 83.16(18)
O2 W2 O13 . . 73.16(17)
O1 W2 O13 . . 72.82(17)
O10 W3 O8 . . 102.9(2)
O10 W3 O3 . . 100.4(2)
O8 W3 O3 . . 89.9(2)
O10 W3 O7 . . 103.0(2)
O8 W3 O7 . . 86.2(2)
O3 W3 O7 . . 156.52(19)
O10 W3 O2 . . 100.4(2)
O8 W3 O2 . . 156.61(19)
O3 W3 O2 . . 87.8(2)
O7 W3 O2 . . 86.7(2)
O10 W3 O13 . . 170.2(2)
O8 W3 O13 . . 84.54(18)
O3 W3 O13 . . 72.92(17)
O7 W3 O13 . . 83.66(17)
O2 W3 O13 . . 72.54(17)
O29 W4 O20 . . 102.8(2)
O29 W4 O28 . 2_655 99.6(2)
O20 W4 O28 . 2_655 89.5(2)
O29 W4 O21 . . 100.4(2)
O20 W4 O21 . . 156.48(19)
O28 W4 O21 2_655 . 90.5(2)
O29 W4 O8 . . 97.2(2)
O20 W4 O8 . . 85.41(19)
O28 W4 O8 2_655 . 163.13(19)
O21 W4 O8 . . 87.81(19)
O29 W4 O14 . . 171.8(2)
O20 W4 O14 . . 85.05(17)
O28 W4 O14 2_655 . 82.65(18)
O21 W4 O14 . . 71.64(17)
O8 W4 O14 . . 80.89(17)
O31 W5 O22 . . 102.3(2)
O31 W5 O21 . . 98.8(2)
O22 W5 O21 . . 158.81(19)
O31 W5 O30 . . 98.0(2)
O22 W5 O30 . . 88.52(19)
O21 W5 O30 . . 90.1(2)
O31 W5 O9 . . 97.2(2)
O22 W5 O9 . . 86.14(19)
O21 W5 O9 . . 89.71(19)
O30 W5 O9 . . 164.60(19)
O31 W5 O14 . . 172.79(19)
O22 W5 O14 . . 84.89(17)
O21 W5 O14 . . 73.96(17)
O30 W5 O14 . . 82.76(17)
O9 W5 O14 . . 82.39(17)
O23 W6 O24 . . 98.7(2)
O23 W6 O22 . . 101.4(2)
O24 W6 O22 . . 89.35(19)
O23 W6 O17 . . 100.9(2)
O24 W6 O17 . . 91.0(2)
O22 W6 O17 . . 157.46(19)
O23 W6 O4 . . 97.0(2)
O24 W6 O4 . . 164.03(19)
O22 W6 O4 . . 84.77(19)
O17 W6 O4 . . 88.8(2)
O23 W6 O16 . . 174.7(2)
O24 W6 O16 . . 83.35(18)
O22 W6 O16 . . 83.51(17)
O17 W6 O16 . . 74.15(17)
O4 W6 O16 . . 81.25(17)
O25 W7 O18 . . 102.2(2)
O25 W7 O24 . 2_655 99.1(2)
O18 W7 O24 . 2_655 87.7(2)
O25 W7 O5 . . 98.0(2)
O18 W7 O5 . . 85.6(2)
O24 W7 O5 2_655 . 162.62(19)
O25 W7 O17 . . 100.2(2)
O18 W7 O17 . . 157.6(2)
O24 W7 O17 2_655 . 89.6(2)
O5 W7 O17 . . 90.5(2)
O25 W7 O16 . . 173.4(2)
O18 W7 O16 . . 84.35(18)
O24 W7 O16 2_655 . 82.06(18)
O5 W7 O16 . . 81.33(17)
O17 W7 O16 . . 73.26(17)
O26 W8 O18 . . 102.1(2)
O26 W8 O30 . 2_655 98.8(2)
O18 W8 O30 . 2_655 89.7(2)
O26 W8 O19 . . 100.6(2)
O18 W8 O19 . . 157.2(2)
O30 W8 O19 2_655 . 89.3(2)
O26 W8 O6 . . 98.3(2)
O18 W8 O6 . . 85.8(2)
O30 W8 O6 2_655 . 162.9(2)
O19 W8 O6 . . 88.49(19)
O26 W8 O15 . . 173.1(2)
O18 W8 O15 . . 84.77(18)
O30 W8 O15 2_655 . 81.74(17)
O19 W8 O15 . . 72.53(17)
O6 W8 O15 . . 81.44(18)
O27 W9 O19 . . 100.0(2)
O27 W9 O28 . . 98.7(2)
O19 W9 O28 . . 89.7(2)
O27 W9 O20 . . 102.7(2)
O19 W9 O20 . . 157.30(19)
O28 W9 O20 . . 87.7(2)
O27 W9 O7 . . 97.4(2)
O19 W9 O7 . . 90.2(2)
O28 W9 O7 . . 163.7(2)
O20 W9 O7 . . 86.1(2)
O27 W9 O15 . . 172.9(2)
O19 W9 O15 . . 72.92(17)
O28 W9 O15 . . 82.15(18)
O20 W9 O15 . . 84.38(17)
O7 W9 O15 . . 82.27(17)
O16 P1 O15 . . 112.7(2)
O16 P1 O14 . . 111.5(2)
O15 P1 O14 . . 111.9(3)
O16 P1 O13 . . 107.1(2)
O15 P1 O13 . . 106.6(3)
O14 P1 O13 . . 106.5(2)
O37 Mn2 O37 7_545 . 180.0
O37 Mn2 O38 7_545 7_545 89.4(3)
O37 Mn2 O38 . 7_545 90.6(3)
O37 Mn2 O38 7_545 . 90.6(3)
O37 Mn2 O38 . . 89.4(3)
O38 Mn2 O38 7_545 . 180.0
O37 Mn2 O39 7_545 7_545 84.2(3)
O37 Mn2 O39 . 7_545 95.8(3)
O38 Mn2 O39 7_545 7_545 90.4(3)
O38 Mn2 O39 . 7_545 89.6(3)
O37 Mn2 O39 7_545 . 95.8(3)
O37 Mn2 O39 . . 84.2(3)
O38 Mn2 O39 7_545 . 89.6(3)
O38 Mn2 O39 . . 90.4(3)
O39 Mn2 O39 7_545 . 180.0
O34 Mn1 O32 . . 91.0(2)
O34 Mn1 O36 . . 96.2(3)
O32 Mn1 O36 . . 86.9(2)
O34 Mn1 O35 . . 89.2(2)
O32 Mn1 O35 . . 169.7(2)
O36 Mn1 O35 . . 82.9(2)
O34 Mn1 O33 . . 88.5(3)
O32 Mn1 O33 . . 90.2(2)
O36 Mn1 O33 . . 174.5(3)
O35 Mn1 O33 . . 100.0(2)
O34 Mn1 O31 . . 173.6(2)
O32 Mn1 O31 . . 94.1(2)
O36 Mn1 O31 . . 88.0(2)
O35 Mn1 O31 . . 86.5(2)
O33 Mn1 O31 . . 87.5(2)
W1 O1 W2 . . 123.2(2)
W2 O2 W3 . . 123.7(2)
W3 O3 W1 . . 123.7(2)
W1 O4 W6 . . 151.7(3)
W2 O5 W7 . . 152.0(3)
W2 O6 W8 . . 151.4(3)
W3 O7 W9 . . 150.4(3)
W3 O8 W4 . . 151.3(3)
W1 O9 W5 . . 150.3(3)
P1 O13 W1 . . 124.6(3)
P1 O13 W2 . . 124.9(2)
W1 O13 W2 . . 90.64(15)
P1 O13 W3 . . 125.1(2)
W1 O13 W3 . . 90.47(15)
W2 O13 W3 . . 90.57(16)
P1 O14 W5 . . 128.5(2)
P1 O14 W4 . . 127.9(2)
W5 O14 W4 . . 91.28(16)
P1 O15 W9 . . 128.5(2)
P1 O15 W8 . . 127.6(2)
W9 O15 W8 . . 90.60(16)
P1 O16 W6 . . 129.1(3)
P1 O16 W7 . . 127.5(3)
W6 O16 W7 . . 90.25(15)
W6 O17 W7 . . 122.1(2)
W8 O18 W7 . . 151.7(3)
W9 O19 W8 . . 123.8(2)
W4 O20 W9 . . 151.9(3)
W5 O21 W4 . . 122.8(2)
W5 O22 W6 . . 152.2(3)
W6 O24 W7 . 2_655 162.7(3)
W4 O28 W9 2_655 . 162.9(3)
W8 O30 W5 2_655 . 161.8(3)
W5 O31 Mn1 . . 171.1(3)
C1 O32 Mn1 . . 125.6(5)
O32 C1 N1 . . 123.3(8)
O32 C1 H1 . . 118.4
N1 C1 H1 . . 118.4
C1 N1 C2 . . 122.0(8)
C1 N1 C3 . . 120.6(7)
C2 N1 C3 . . 117.3(7)
N1 C2 H2A . . 109.5
N1 C2 H2B . . 109.5
H2A C2 H2B . . 109.5
N1 C2 H2C . . 109.5
H2A C2 H2C . . 109.5
H2B C2 H2C . . 109.5
N1 C3 H3A . . 109.5
N1 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
N1 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
C4 O33 Mn1 . . 129.1(6)
O33 C4 N2 . . 126.4(9)
O33 C4 H4 . . 116.8
N2 C4 H4 . . 116.8
C4 N2 C6 . . 123.5(10)
C4 N2 C5 . . 119.3(9)
C6 N2 C5 . . 117.2(9)
N2 C5 H5A . . 109.5
N2 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
N2 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
N2 C6 H6A . . 109.5
N2 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
N2 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
C7 O34 Mn1 . . 142.0(7)
O34 C7 N3 . . 124.3(10)
O34 C7 H7 . . 117.9
N3 C7 H7 . . 117.9
C7 N3 C8 . . 123.8(9)
C7 N3 C9 . . 121.3(9)
C8 N3 C9 . . 114.7(9)
N3 C8 H8A . . 109.5
N3 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
N3 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
N3 C9 H9A . . 109.5
N3 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
N3 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
C10 O35 Mn1 . . 121.5(5)
O35 C10 N4 . . 123.9(7)
O35 C10 H10 . . 118.1
N4 C10 H10 . . 118.1
C10 N4 C11 . . 119.2(7)
C10 N4 C12 . . 121.6(6)
C11 N4 C12 . . 118.5(7)
N4 C11 H11A . . 109.5
N4 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
N4 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
N4 C12 H12A . . 109.5
N4 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
N4 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
C13 O36 Mn1 . . 132.0(6)
O36 C13 N5 . . 125.7(8)
O36 C13 H13 . . 117.1
N5 C13 H13 . . 117.1
C13 N5 C15 . . 120.4(8)
C13 N5 C14 . . 122.2(8)
C15 N5 C14 . . 117.3(8)
N5 C14 H14A . . 109.5
N5 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
N5 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
N5 C15 H15A . . 109.5
N5 C15 H15B . . 109.5
H15A C15 H15B . . 109.5
N5 C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
C16 O37 Mn2 . . 135.4(7)
O37 C16 N6 . . 125.2(9)
O37 C16 H16 . . 117.4
N6 C16 H16 . . 117.4
C16 N6 C18 . . 119.5(8)
C16 N6 C17 . . 122.9(8)
C18 N6 C17 . . 117.5(8)
N6 C17 H17A . . 109.5
N6 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
N6 C17 H17C . . 109.5
H17A C17 H17C . . 109.5
H17B C17 H17C . . 109.5
N6 C18 H18A . . 109.5
N6 C18 H18B . . 109.5
H18A C18 H18B . . 109.5
N6 C18 H18C . . 109.5
H18A C18 H18C . . 109.5
H18B C18 H18C . . 109.5
C19 O38 Mn2 . . 122.6(8)
O38 C19 N7 . . 123.8(11)
O38 C19 H19 . . 118.1
N7 C19 H19 . . 118.1
C19 N7 C20 . . 127.1(11)
C19 N7 C21 . . 116.9(10)
C20 N7 C21 . . 115.8(11)
N7 C20 H20A . . 109.5
N7 C20 H20B . . 109.5
H20A C20 H20B . . 109.5
N7 C20 H20C . . 109.5
H20A C20 H20C . . 109.5
H20B C20 H20C . . 109.5
N7 C21 H21A . . 109.5
N7 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
N7 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
C22 O39 Mn2 . . 147.2(9)
O39 C22 N8 . . 125.7(14)
O39 C22 H22 . . 117.2
N8 C22 H22 . . 117.2
C22 N8 C24 . . 129.8(14)
C22 N8 C23 . . 117.1(14)
C24 N8 C23 . . 112.9(13)
N8 C23 H23A . . 109.5
N8 C23 H23B . . 109.5
H23A C23 H23B . . 109.5
N8 C23 H23C . . 109.5
H23A C23 H23C . . 109.5
H23B C23 H23C . . 109.5
N8 C24 H24A . . 109.5
N8 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
N8 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
O40 C25 N9 . . 127.3(17)
O40 C25 H25 . . 116.4
N9 C25 H25 . . 116.4
C25 N9 C27 . . 124.5(19)
C25 N9 C26 . . 121.9(14)
C27 N9 C26 . . 113.6(18)
N9 C26 H26A . . 109.5
N9 C26 H26B . . 109.5
H26A C26 H26B . . 109.5
N9 C26 H26C . . 109.5
H26A C26 H26C . . 109.5
H26B C26 H26C . . 109.5
N9 C27 H27A . . 109.5
N9 C27 H27B . . 109.5
H27A C27 H27B . . 109.5
N9 C27 H27C . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
W1 O11 . 1.700(5)
W1 O4 . 1.890(4)
W1 O1 . 1.910(5)
W1 O9 . 1.912(5)
W1 O3 . 1.933(5)
W1 O13 . 2.373(4)
W2 O12 . 1.708(5)
W2 O6 . 1.889(5)
W2 O5 . 1.908(5)
W2 O2 . 1.912(4)
W2 O1 . 1.932(5)
W2 O13 . 2.380(5)
W3 O10 . 1.715(5)
W3 O8 . 1.883(5)
W3 O3 . 1.904(5)
W3 O7 . 1.909(5)
W3 O2 . 1.934(5)
W3 O13 . 2.392(4)
W4 O29 . 1.707(5)
W4 O20 . 1.881(4)
W4 O28 2_655 1.889(5)
W4 O21 . 1.924(4)
W4 O8 . 1.955(5)
W4 O14 . 2.384(4)
W5 O31 . 1.725(5)
W5 O22 . 1.890(4)
W5 O21 . 1.895(4)
W5 O30 . 1.899(5)
W5 O9 . 1.920(5)
W5 O14 . 2.306(4)
W6 O23 . 1.711(5)
W6 O24 . 1.891(5)
W6 O22 . 1.901(5)
W6 O17 . 1.911(5)
W6 O4 . 1.947(4)
W6 O16 . 2.352(4)
W7 O25 . 1.711(5)
W7 O18 . 1.901(5)
W7 O24 2_655 1.912(5)
W7 O5 . 1.918(5)
W7 O17 . 1.921(5)
W7 O16 . 2.381(4)
W8 O26 . 1.704(5)
W8 O18 . 1.894(5)
W8 O30 2_655 1.895(5)
W8 O19 . 1.913(5)
W8 O6 . 1.933(5)
W8 O15 . 2.377(4)
W9 O27 . 1.709(5)
W9 O19 . 1.907(5)
W9 O28 . 1.913(5)
W9 O20 . 1.915(4)
W9 O7 . 1.925(5)
W9 O15 . 2.365(4)
P1 O16 . 1.528(5)
P1 O15 . 1.533(5)
P1 O14 . 1.543(5)
P1 O13 . 1.577(5)
Mn2 O37 7_545 2.133(7)
Mn2 O37 . 2.134(7)
Mn2 O38 7_545 2.175(7)
Mn2 O38 . 2.175(7)
Mn2 O39 7_545 2.214(9)
Mn2 O39 . 2.214(9)
Mn1 O34 . 2.137(6)
Mn1 O32 . 2.143(6)
Mn1 O36 . 2.153(6)
Mn1 O35 . 2.163(5)
Mn1 O33 . 2.173(6)
Mn1 O31 . 2.205(5)
O24 W7 2_655 1.912(5)
O28 W4 2_655 1.889(5)
O30 W8 2_655 1.895(5)
O32 C1 . 1.245(9)
C1 N1 . 1.322(10)
C1 H1 . 0.9300
N1 C2 . 1.439(11)
N1 C3 . 1.454(11)
C2 H2A . 0.9600
C2 H2B . 0.9600
C2 H2C . 0.9600
C3 H3A . 0.9600
C3 H3B . 0.9600
C3 H3C . 0.9600
O33 C4 . 1.207(11)
C4 N2 . 1.325(11)
C4 H4 . 0.9300
N2 C6 . 1.439(13)
N2 C5 . 1.448(13)
C5 H5A . 0.9600
C5 H5B . 0.9600
C5 H5C . 0.9600
C6 H6A . 0.9600
C6 H6B . 0.9600
C6 H6C . 0.9600
O34 C7 . 1.243(11)
C7 N3 . 1.296(12)
C7 H7 . 0.9300
N3 C8 . 1.447(13)
N3 C9 . 1.458(13)
C8 H8A . 0.9600
C8 H8B . 0.9600
C8 H8C . 0.9600
C9 H9A . 0.9600
C9 H9B . 0.9600
C9 H9C . 0.9600
O35 C10 . 1.252(9)
C10 N4 . 1.321(9)
C10 H10 . 0.9300
N4 C11 . 1.445(10)
N4 C12 . 1.467(10)
C11 H11A . 0.9600
C11 H11B . 0.9600
C11 H11C . 0.9600
C12 H12A . 0.9600
C12 H12B . 0.9600
C12 H12C . 0.9600
O36 C13 . 1.230(10)
C13 N5 . 1.301(10)
C13 H13 . 0.9300
N5 C15 . 1.434(12)
N5 C14 . 1.453(11)
C14 H14A . 0.9600
C14 H14B . 0.9600
C14 H14C . 0.9600
C15 H15A . 0.9600
C15 H15B . 0.9600
C15 H15C . 0.9600
O37 C16 . 1.241(11)
C16 N6 . 1.306(11)
C16 H16 . 0.9300
N6 C18 . 1.435(11)
N6 C17 . 1.436(11)
C17 H17A . 0.9600
C17 H17B . 0.9600
C17 H17C . 0.9600
C18 H18A . 0.9600
C18 H18B . 0.9600
C18 H18C . 0.9600
O38 C19 . 1.208(13)
C19 N7 . 1.350(12)
C19 H19 . 0.9300
N7 C20 . 1.389(14)
N7 C21 . 1.448(15)
C20 H20A . 0.9600
C20 H20B . 0.9600
C20 H20C . 0.9600
C21 H21A . 0.9600
C21 H21B . 0.9600
C21 H21C . 0.9600
O39 C22 . 1.216(14)
C22 N8 . 1.272(14)
C22 H22 . 0.9300
N8 C24 . 1.404(16)
N8 C23 . 1.51(2)
C23 H23A . 0.9600
C23 H23B . 0.9600
C23 H23C . 0.9600
C24 H24A . 0.9600
C24 H24B . 0.9600
C24 H24C . 0.9600
O40 C25 . 1.201(16)
C25 N9 . 1.320(19)
C25 H25 . 0.9300
N9 C27 . 1.36(2)
N9 C26 . 1.43(2)
C26 H26A . 0.9600
C26 H26B . 0.9600
C26 H26C . 0.9600
C27 H27A . 0.9600
C27 H27B . 0.9600
C27 H27C . 0.9600
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1 H1 O34 . 0.93 2.58 3.122(10) 117.6
C2 H2C O29 4 0.96 2.61 3.500(12) 154.4
C4 H4 O21 . 0.93 2.53 3.431(11) 162.8
C4 H4 O31 . 0.93 2.52 3.108(10) 121.0
C8 H8A O2 7 0.96 2.55 3.488(14) 166.8
C8 H8B O10 3_455 0.96 2.57 3.307(14) 133.6
C9 H9A O1 7 0.96 2.60 3.366(12) 136.9
C9 H9B O35 . 0.96 2.42 3.289(12) 150.7
C12 H12A O23 . 0.96 2.48 3.439(9) 176.4
C12 H12C O11 . 0.96 2.48 3.086(10) 121.0
C13 H13 O19 3_455 0.93 2.53 3.287(9) 139.0
C14 H14B O30 4 0.96 2.56 3.379(11) 144.0
C16 H16 O10 . 0.93 2.62 3.473(11) 153.4
C17 H17C O10 . 0.96 2.63 3.513(12) 153.8
C19 H19 O40 7_545 0.93 2.43 3.331(19) 163.9
C21 H21B O11 7 0.96 2.59 3.478(14) 154.3
C21 H21C O33 . 0.96 2.50 3.375(14) 151.3
C24 H24C O26 3_445 0.96 2.43 3.369(14) 164.2
C25 H25 O12 5_655 0.93 2.56 3.358(19) 143.7
C26 H26C O1 1_545 0.96 2.55 3.453(17) 155.9

_cod_database_fobs_code 2241693
