#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/53/7005390.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_7005390
loop_
_publ_author_name
'Ko, Hyun Hee'
'Lim, Jeong Hak'
'Yoo, Houng Sik'
'Kang, Jun Sung'
'Kim, Hyoung Chan'
'Koh, Eui Kwan'
'Hong, Chang Seop'
_publ_section_title
;
 Two WV-MnIII bimetallic assemblies built by octacyanotungstate(v) and
 MnIII Schiff bases: molecular structures and a spin-flop transition.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2070
_journal_page_last               2076
_journal_paper_doi               10.1039/b701704a
_journal_year                    2007
_chemical_formula_sum            'C74 H88 Mn3 N14 O20 W'
_chemical_formula_weight         1842.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.799(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2217(4)
_cell_length_b                   13.3935(3)
_cell_length_c                   43.7623(11)
_cell_measurement_temperature    293(2)
_cell_volume                     8258.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1525
_diffrn_reflns_av_sigmaI/netI    0.2453
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            82268
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.913
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3756
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.013
_refine_diff_density_max         2.056
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         20390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.2498
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1288P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2679
_reflns_number_gt                7108
_reflns_number_total             20390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701704a.txt
_cod_data_source_block           p2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'const' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7005390
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.20774(10) 0.48320(11) 0.21714(3) 0.0432(4) Uani 1 1 d . . .
C1 C -0.1600(8) 0.6665(10) 0.2171(3) 0.076(4) Uani 1 1 d . . .
H1A H -0.2023 0.6108 0.2131 0.115 Uiso 1 1 calc R . .
H1B H -0.1754 0.7165 0.2016 0.115 Uiso 1 1 calc R . .
H1C H -0.1665 0.6941 0.2370 0.115 Uiso 1 1 calc R . .
C2 C 0.0971(8) 0.6619(8) 0.2214(2) 0.049(3) Uani 1 1 d . . .
C3 C 0.0063(8) 0.7035(8) 0.2221(2) 0.052(3) Uani 1 1 d . . .
C4 C -0.0038(10) 0.8029(9) 0.2284(3) 0.073(4) Uani 1 1 d . . .
H4 H -0.0640 0.8295 0.2287 0.088 Uiso 1 1 calc R . .
C5 C 0.0739(10) 0.8632(9) 0.2340(3) 0.079(4) Uani 1 1 d . . .
H5 H 0.0661 0.9298 0.2392 0.094 Uiso 1 1 calc R . .
C6 C 0.1633(10) 0.8272(8) 0.2322(3) 0.078(4) Uani 1 1 d . . .
H6 H 0.2153 0.8699 0.2351 0.093 Uiso 1 1 calc R . .
C7 C 0.1757(8) 0.7246(7) 0.2259(2) 0.052(3) Uani 1 1 d . . .
C8 C 0.2699(8) 0.6905(8) 0.2250(2) 0.059(3) Uani 1 1 d . . .
H8 H 0.3180 0.7381 0.2272 0.071 Uiso 1 1 calc R . .
C9 C 0.3937(8) 0.5735(10) 0.2185(4) 0.110(6) Uani 1 1 d . . .
H9 H 0.3915 0.5731 0.1960 0.131 Uiso 1 1 calc R . .
C10 C 0.4728(7) 0.6442(9) 0.2273(3) 0.078(4) Uani 1 1 d . . .
H10A H 0.4749 0.6613 0.2490 0.094 Uiso 1 1 calc R . .
H10B H 0.4612 0.7050 0.2154 0.094 Uiso 1 1 calc R . .
C11 C 0.5697(9) 0.6006(13) 0.2220(5) 0.144(8) Uani 1 1 d . . .
H11A H 0.5758 0.6074 0.2003 0.173 Uiso 1 1 calc R . .
H11B H 0.6192 0.6406 0.2335 0.173 Uiso 1 1 calc R . .
C12 C 0.5849(9) 0.5043(11) 0.2301(4) 0.111(6) Uani 1 1 d . . .
H12A H 0.6033 0.5023 0.2522 0.133 Uiso 1 1 calc R . .
H12B H 0.6390 0.4815 0.2207 0.133 Uiso 1 1 calc R . .
C13 C 0.5071(8) 0.4294(9) 0.2224(3) 0.074(4) Uani 1 1 d . . .
H13A H 0.5183 0.3727 0.2362 0.088 Uiso 1 1 calc R . .
H13B H 0.5078 0.4057 0.2015 0.088 Uiso 1 1 calc R . .
C14 C 0.4111(8) 0.4736(9) 0.2252(4) 0.095(5) Uani 1 1 d . . .
H14 H 0.4147 0.4756 0.2477 0.114 Uiso 1 1 calc R . .
C15 C 0.3324(7) 0.3137(8) 0.2119(2) 0.052(3) Uani 1 1 d . . .
H15 H 0.3927 0.2869 0.2120 0.063 Uiso 1 1 calc R . .
C16 C 0.2540(8) 0.2459(7) 0.2052(2) 0.055(3) Uani 1 1 d . . .
C17 C 0.2752(9) 0.1452(8) 0.1997(3) 0.067(3) Uani 1 1 d . . .
H17 H 0.3380 0.1253 0.2000 0.081 Uiso 1 1 calc R . .
C18 C 0.2032(11) 0.0762(8) 0.1940(3) 0.078(4) Uani 1 1 d . . .
H18 H 0.2175 0.0099 0.1903 0.093 Uiso 1 1 calc R . .
C19 C 0.1093(9) 0.1051(8) 0.1937(3) 0.067(3) Uani 1 1 d . . .
H19 H 0.0608 0.0581 0.1905 0.080 Uiso 1 1 calc R . .
C20 C 0.0892(8) 0.2024(8) 0.1980(2) 0.058(3) Uani 1 1 d . . .
C21 C 0.1606(7) 0.2770(7) 0.2052(2) 0.048(3) Uani 1 1 d . . .
C22 C -0.0766(9) 0.1677(9) 0.1991(3) 0.080(4) Uani 1 1 d . . .
H22A H -0.1353 0.2030 0.1991 0.120 Uiso 1 1 calc R . .
H22B H -0.0642 0.1282 0.2175 0.120 Uiso 1 1 calc R . .
H22C H -0.0808 0.1248 0.1814 0.120 Uiso 1 1 calc R . .
N1 N 0.2942(6) 0.5981(6) 0.2214(2) 0.052(2) Uani 1 1 d . . .
N2 N 0.3279(6) 0.4070(6) 0.2177(2) 0.053(2) Uani 1 1 d . . .
O1 O -0.0656(5) 0.6343(6) 0.21689(17) 0.064(2) Uani 1 1 d . . .
O2 O 0.1010(5) 0.5658(5) 0.21553(17) 0.0589(19) Uani 1 1 d . . .
O3 O 0.1346(4) 0.3673(4) 0.21116(16) 0.0527(19) Uani 1 1 d . . .
O4 O -0.0019(5) 0.2370(5) 0.19816(17) 0.059(2) Uani 1 1 d . . .
O5 O 0.2176(6) 0.4725(8) 0.26908(18) 0.102(3) Uani 1 1 d . . .
O6 O 0.2014(5) 0.4995(5) 0.16518(15) 0.0572(19) Uani 1 1 d . . .
Mn2 Mn 0.94059(10) 0.45425(10) 0.13398(3) 0.0402(4) Uani 1 1 d . . .
C23 C 1.3091(8) 0.2793(9) 0.1226(3) 0.084(4) Uani 1 1 d . . .
H23A H 1.3523 0.3346 0.1258 0.126 Uiso 1 1 calc R . .
H23B H 1.3121 0.2507 0.1027 0.126 Uiso 1 1 calc R . .
H23C H 1.3264 0.2297 0.1382 0.126 Uiso 1 1 calc R . .
C24 C 1.0543(7) 0.2810(6) 0.1243(2) 0.040(2) Uani 1 1 d . . .
C25 C 1.1449(7) 0.2434(7) 0.1198(2) 0.046(3) Uani 1 1 d . . .
C26 C 1.1555(9) 0.1437(9) 0.1130(3) 0.069(3) Uani 1 1 d . . .
H26 H 1.2150 0.1189 0.1104 0.083 Uiso 1 1 calc R . .
C27 C 1.0779(10) 0.0808(8) 0.1099(3) 0.079(4) Uani 1 1 d . . .
H27 H 1.0851 0.0137 0.1053 0.095 Uiso 1 1 calc R . .
C28 C 0.9906(8) 0.1173(8) 0.1138(3) 0.066(3) Uani 1 1 d . . .
H28 H 0.9388 0.0743 0.1118 0.079 Uiso 1 1 calc R . .
C29 C 0.9773(7) 0.2163(7) 0.1206(2) 0.047(3) Uani 1 1 d . . .
C30 C 0.8819(7) 0.2486(7) 0.1258(2) 0.050(3) Uani 1 1 d . . .
H30 H 0.8347 0.2001 0.1244 0.060 Uiso 1 1 calc R . .
C31 C 0.7628(7) 0.3634(8) 0.1400(4) 0.082(4) Uani 1 1 d . . .
H31 H 0.7715 0.3722 0.1624 0.099 Uiso 1 1 calc R . .
C32 C 0.6853(7) 0.2858(8) 0.1332(3) 0.074(4) Uani 1 1 d . . .
H32A H 0.7041 0.2246 0.1442 0.089 Uiso 1 1 calc R . .
H32B H 0.6750 0.2712 0.1113 0.089 Uiso 1 1 calc R . .
C33 C 0.5945(10) 0.3255(11) 0.1433(5) 0.154(9) Uani 1 1 d . . .
H33A H 0.5432 0.2794 0.1365 0.185 Uiso 1 1 calc R . .
H33B H 0.6020 0.3273 0.1657 0.185 Uiso 1 1 calc R . .
C34 C 0.5682(9) 0.4227(11) 0.1318(5) 0.114(6) Uani 1 1 d . . .
H34A H 0.5160 0.4458 0.1421 0.137 Uiso 1 1 calc R . .
H34B H 0.5444 0.4164 0.1100 0.137 Uiso 1 1 calc R . .
C35 C 0.6433(8) 0.5019(9) 0.1352(3) 0.076(4) Uani 1 1 d . . .
H35A H 0.6519 0.5272 0.1561 0.091 Uiso 1 1 calc R . .
H35B H 0.6237 0.5570 0.1214 0.091 Uiso 1 1 calc R . .
C36 C 0.7368(8) 0.4586(8) 0.1275(3) 0.074(4) Uani 1 1 d . . .
H36 H 0.7262 0.4481 0.1051 0.089 Uiso 1 1 calc R . .
C37 C 0.8124(8) 0.6235(8) 0.1351(2) 0.058(3) Uani 1 1 d . . .
H37 H 0.7513 0.6489 0.1346 0.070 Uiso 1 1 calc R . .
C38 C 0.8893(7) 0.6951(6) 0.1384(2) 0.045(3) Uani 1 1 d . . .
C39 C 0.8660(10) 0.7948(8) 0.1432(3) 0.072(4) Uani 1 1 d . . .
H39 H 0.8033 0.8137 0.1437 0.086 Uiso 1 1 calc R . .
C40 C 0.9384(12) 0.8648(9) 0.1471(3) 0.089(4) Uani 1 1 d . . .
H40 H 0.9240 0.9315 0.1502 0.107 Uiso 1 1 calc R . .
C41 C 1.0310(10) 0.8368(9) 0.1466(3) 0.074(4) Uani 1 1 d . . .
H41 H 1.0786 0.8849 0.1493 0.089 Uiso 1 1 calc R . .
C42 C 1.0542(9) 0.7398(8) 0.1422(3) 0.060(3) Uani 1 1 d . . .
C43 C 0.9835(7) 0.6661(7) 0.1380(2) 0.047(3) Uani 1 1 d . . .
C44 C 1.2159(9) 0.7746(9) 0.1431(3) 0.093(5) Uani 1 1 d . . .
H44A H 1.2758 0.7418 0.1430 0.139 Uiso 1 1 calc R . .
H44B H 1.2175 0.8133 0.1617 0.139 Uiso 1 1 calc R . .
H44C H 1.2039 0.8179 0.1256 0.139 Uiso 1 1 calc R . .
N3 N 0.8583(5) 0.3367(6) 0.1320(2) 0.050(2) Uani 1 1 d . . .
N4 N 0.8200(6) 0.5282(6) 0.1327(2) 0.049(2) Uani 1 1 d . . .
O7 O 1.2159(5) 0.3128(5) 0.12435(19) 0.068(2) Uani 1 1 d . . .
O8 O 1.0502(4) 0.3773(5) 0.13261(16) 0.0485(17) Uani 1 1 d . . .
O9 O 1.0100(4) 0.5722(4) 0.13329(17) 0.0539(19) Uani 1 1 d . . .
O10 O 1.1428(5) 0.7022(5) 0.14193(19) 0.068(2) Uani 1 1 d . . .
O11 O 0.9489(5) 0.4473(5) 0.18534(15) 0.0563(19) Uani 1 1 d . . .
O12 O 0.9138(5) 0.4511(6) 0.08049(16) 0.066(2) Uani 1 1 d . . .
Mn3 Mn 0.13295(10) 0.52008(11) 0.04321(3) 0.0425(4) Uani 1 1 d . . .
C45 C -0.1317(10) 0.1885(10) 0.0289(3) 0.097(5) Uani 1 1 d . . .
H45A H -0.1930 0.2186 0.0287 0.145 Uiso 1 1 calc R . .
H45B H -0.1196 0.1440 0.0462 0.145 Uiso 1 1 calc R . .
H45C H -0.1301 0.1518 0.0101 0.145 Uiso 1 1 calc R . .
C46 C 0.0958(9) 0.3073(7) 0.0361(2) 0.057(3) Uani 1 1 d . . .
C47 C 0.0287(10) 0.2322(8) 0.0313(3) 0.071(4) Uani 1 1 d . . .
C48 C 0.0568(13) 0.1384(10) 0.0261(4) 0.099(5) Uani 1 1 d . . .
H48 H 0.0106 0.0892 0.0223 0.118 Uiso 1 1 calc R . .
C49 C 0.1486(14) 0.1120(11) 0.0263(4) 0.113(6) Uani 1 1 d . . .
H49 H 0.1648 0.0456 0.0237 0.135 Uiso 1 1 calc R . .
C50 C 0.2173(11) 0.1841(9) 0.0303(3) 0.091(4) Uani 1 1 d . . .
H50 H 0.2804 0.1673 0.0295 0.109 Uiso 1 1 calc R . .
C51 C 0.1922(9) 0.2844(7) 0.0356(3) 0.065(3) Uani 1 1 d . . .
C52 C 0.2665(8) 0.3588(9) 0.0403(3) 0.068(3) Uani 1 1 d . . .
H52 H 0.3286 0.3362 0.0412 0.082 Uiso 1 1 calc R . .
C53 C 0.3354(10) 0.5201(12) 0.0478(5) 0.125(7) Uani 1 1 d . . .
H53 H 0.3447 0.5234 0.0703 0.150 Uiso 1 1 calc R . .
C54 C 0.4306(8) 0.4857(11) 0.0429(3) 0.084(4) Uani 1 1 d . . .
H54A H 0.4454 0.4254 0.0549 0.101 Uiso 1 1 calc R . .
H54B H 0.4295 0.4687 0.0214 0.101 Uiso 1 1 calc R . .
C55 C 0.5063(11) 0.5588(13) 0.0515(6) 0.152(9) Uani 1 1 d . . .
H55A H 0.5228 0.5583 0.0738 0.182 Uiso 1 1 calc R . .
H55B H 0.5621 0.5386 0.0426 0.182 Uiso 1 1 calc R . .
C56 C 0.4817(9) 0.6567(15) 0.0419(6) 0.184(11) Uani 1 1 d . . .
H56A H 0.4847 0.6606 0.0199 0.221 Uiso 1 1 calc R . .
H56B H 0.5301 0.7012 0.0520 0.221 Uiso 1 1 calc R . .
C57 C 0.3825(7) 0.6982(9) 0.0478(3) 0.081(4) Uani 1 1 d . . .
H57A H 0.3856 0.7209 0.0690 0.098 Uiso 1 1 calc R . .
H57B H 0.3645 0.7544 0.0343 0.098 Uiso 1 1 calc R . .
C58 C 0.3092(9) 0.6147(12) 0.0415(5) 0.122(7) Uani 1 1 d . . .
H58 H 0.3030 0.6128 0.0190 0.146 Uiso 1 1 calc R . .
C59 C 0.1837(8) 0.7278(8) 0.0509(3) 0.060(3) Uani 1 1 d . . .
H59 H 0.2299 0.7773 0.0534 0.072 Uiso 1 1 calc R . .
C60 C 0.0863(7) 0.7582(7) 0.0535(2) 0.050(3) Uani 1 1 d . . .
C61 C 0.0666(9) 0.8587(8) 0.0591(3) 0.069(3) Uani 1 1 d . . .
H61 H 0.1159 0.9048 0.0621 0.082 Uiso 1 1 calc R . .
C62 C -0.0242(10) 0.8889(9) 0.0601(3) 0.086(4) Uani 1 1 d . . .
H62 H -0.0372 0.9564 0.0624 0.103 Uiso 1 1 calc R . .
C63 C -0.0971(9) 0.8207(9) 0.0578(3) 0.073(4) Uani 1 1 d . . .
H63 H -0.1578 0.8425 0.0602 0.088 Uiso 1 1 calc R . .
C64 C -0.0828(8) 0.7212(9) 0.0521(3) 0.060(3) Uani 1 1 d . . .
C65 C 0.0126(7) 0.6878(7) 0.0496(2) 0.045(2) Uani 1 1 d . . .
C66 C -0.2426(8) 0.6736(10) 0.0489(3) 0.084(4) Uani 1 1 d . . .
H66A H -0.2810 0.6145 0.0460 0.126 Uiso 1 1 calc R . .
H66B H -0.2630 0.7206 0.0328 0.126 Uiso 1 1 calc R . .
H66C H -0.2490 0.7028 0.0686 0.126 Uiso 1 1 calc R . .
N5 N 0.2548(6) 0.4509(6) 0.0433(2) 0.060(2) Uani 1 1 d . . .
N6 N 0.2109(6) 0.6405(6) 0.04545(19) 0.050(2) Uani 1 1 d . . .
O13 O -0.1484(5) 0.6487(6) 0.04800(19) 0.071(2) Uani 1 1 d . . .
O14 O 0.0213(5) 0.5928(5) 0.04360(17) 0.0550(19) Uani 1 1 d . . .
O15 O 0.0661(5) 0.3987(5) 0.04067(17) 0.060(2) Uani 1 1 d . . .
O16 O -0.0617(7) 0.2634(6) 0.0314(2) 0.085(3) Uani 1 1 d . . .
O17 O 0.1221(5) 0.5317(6) -0.00873(15) 0.065(2) Uani 1 1 d . . .
O18 O 0.1572(5) 0.5165(7) 0.09471(16) 0.078(2) Uani 1 1 d . . .
W1 W 0.52643(3) 0.93633(3) 0.142114(13) 0.0626(2) Uani 1 1 d . . .
C67 C 0.3925(10) 0.9347(9) 0.1131(3) 0.070(3) Uani 1 1 d . . .
C68 C 0.4273(9) 0.9082(8) 0.1755(3) 0.069(3) Uani 1 1 d . . .
C69 C 0.4867(9) 0.7790(10) 0.1384(3) 0.075(4) Uani 1 1 d . . .
C70 C 0.6129(10) 0.8674(13) 0.1794(4) 0.101(5) Uani 1 1 d . . .
C71 C 0.5853(14) 0.8777(16) 0.1043(6) 0.186(12) Uani 1 1 d . . .
C72 C 0.6655(11) 0.9988(11) 0.1444(5) 0.122(6) Uani 1 1 d . . .
C73 C 0.5166(12) 1.0606(14) 0.1118(4) 0.112(6) Uani 1 1 d . . .
C74 C 0.5196(14) 1.0632(10) 0.1709(4) 0.112(6) Uani 1 1 d . . .
N7 N 0.3222(10) 0.9342(10) 0.0958(4) 0.120(5) Uani 1 1 d . . .
N8 N 0.3777(8) 0.8932(8) 0.1932(3) 0.079(3) Uani 1 1 d . . .
N9 N 0.4716(9) 0.6951(8) 0.1366(3) 0.108(4) Uani 1 1 d . . .
N10 N 0.6619(10) 0.8328(11) 0.2007(4) 0.132(6) Uani 1 1 d . . .
N11 N 0.6158(16) 0.8543(16) 0.0835(6) 0.292(17) Uani 1 1 d . . .
N12 N 0.7389(10) 1.0336(9) 0.1459(5) 0.170(8) Uani 1 1 d . . .
N13 N 0.5079(13) 1.1311(14) 0.0947(4) 0.170(8) Uani 1 1 d . . .
N14 N 0.5141(13) 1.1319(10) 0.1849(4) 0.162(7) Uani 1 1 d . . .
O19 O 0.358(2) 0.9631(15) 0.0291(6) 0.358(17) Uani 1 1 d . . .
O20 O 0.3454(14) 0.5302(12) 0.1301(3) 0.215(8) Uani 1 1 d . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O2 93.0(3) . . ?
O3 Mn1 N1 174.3(3) . . ?
O2 Mn1 N1 92.0(3) . . ?
O3 Mn1 N2 92.1(3) . . ?
O2 Mn1 N2 174.5(3) . . ?
N1 Mn1 N2 82.8(3) . . ?
O3 Mn1 O5 92.6(4) . . ?
O2 Mn1 O5 90.9(3) . . ?
N1 Mn1 O5 90.1(4) . . ?
N2 Mn1 O5 91.1(3) . . ?
O3 Mn1 O6 89.7(3) . . ?
O2 Mn1 O6 89.1(3) . . ?
N1 Mn1 O6 87.6(3) . . ?
N2 Mn1 O6 88.8(3) . . ?
O5 Mn1 O6 177.7(3) . . ?
O2 C2 C7 124.3(9) . . ?
O2 C2 C3 117.0(10) . . ?
C7 C2 C3 118.7(9) . . ?
C4 C3 O1 126.4(10) . . ?
C4 C3 C2 120.5(11) . . ?
O1 C3 C2 113.1(9) . . ?
C5 C4 C3 120.6(12) . . ?
C4 C5 C6 121.0(12) . . ?
C5 C6 C7 119.5(12) . . ?
C2 C7 C6 119.6(10) . . ?
C2 C7 C8 123.0(9) . . ?
C6 C7 C8 117.4(11) . . ?
N1 C8 C7 125.2(10) . . ?
C14 C9 N1 110.1(11) . . ?
C14 C9 C10 117.1(12) . . ?
N1 C9 C10 122.6(10) . . ?
C9 C10 C11 112.4(11) . . ?
C12 C11 C10 116.0(14) . . ?
C11 C12 C13 119.7(13) . . ?
C12 C13 C14 111.6(11) . . ?
C9 C14 N2 114.8(10) . . ?
C9 C14 C13 120.0(11) . . ?
N2 C14 C13 116.8(11) . . ?
N2 C15 C16 126.9(10) . . ?
C21 C16 C17 120.8(11) . . ?
C21 C16 C15 121.7(9) . . ?
C17 C16 C15 117.5(10) . . ?
C18 C17 C16 120.1(11) . . ?
C17 C18 C19 120.4(10) . . ?
C20 C19 C18 119.2(11) . . ?
C19 C20 O4 122.8(11) . . ?
C19 C20 C21 123.1(11) . . ?
O4 C20 C21 113.9(9) . . ?
O3 C21 C16 125.1(10) . . ?
O3 C21 C20 118.7(9) . . ?
C16 C21 C20 116.2(10) . . ?
C8 N1 C9 119.8(9) . . ?
C8 N1 Mn1 125.8(7) . . ?
C9 N1 Mn1 114.4(7) . . ?
C15 N2 C14 124.9(9) . . ?
C15 N2 Mn1 124.4(7) . . ?
C14 N2 Mn1 110.7(7) . . ?
C3 O1 C1 118.6(8) . . ?
C2 O2 Mn1 128.8(7) . . ?
C21 O3 Mn1 129.2(6) . . ?
C20 O4 C22 119.3(9) . . ?
O9 Mn2 O8 91.2(3) . . ?
O9 Mn2 N3 174.5(3) . . ?
O8 Mn2 N3 92.9(3) . . ?
O9 Mn2 N4 92.0(3) . . ?
O8 Mn2 N4 175.3(3) . . ?
N3 Mn2 N4 83.7(3) . . ?
O9 Mn2 O11 95.5(3) . . ?
O8 Mn2 O11 94.5(3) . . ?
N3 Mn2 O11 87.8(3) . . ?
N4 Mn2 O11 88.7(3) . . ?
O9 Mn2 O12 90.8(3) . . ?
O8 Mn2 O12 88.9(3) . . ?
N3 Mn2 O12 85.7(3) . . ?
N4 Mn2 O12 87.5(3) . . ?
O11 Mn2 O12 172.8(3) . . ?
O8 C24 C29 124.7(8) . . ?
O8 C24 C25 116.8(8) . . ?
C29 C24 C25 118.5(8) . . ?
O7 C25 C26 126.1(10) . . ?
O7 C25 C24 113.8(8) . . ?
C26 C25 C24 120.0(10) . . ?
C27 C26 C25 120.1(11) . . ?
C28 C27 C26 119.8(10) . . ?
C27 C28 C29 121.7(11) . . ?
C28 C29 C24 119.8(10) . . ?
C28 C29 C30 118.3(9) . . ?
C24 C29 C30 121.8(8) . . ?
N3 C30 C29 125.8(9) . . ?
C36 C31 N3 108.9(9) . . ?
C36 C31 C32 113.5(11) . . ?
N3 C31 C32 116.9(10) . . ?
C31 C32 C33 109.2(10) . . ?
C34 C33 C32 114.1(13) . . ?
C33 C34 C35 117.6(13) . . ?
C34 C35 C36 109.8(10) . . ?
C31 C36 N4 110.1(10) . . ?
C31 C36 C35 116.5(10) . . ?
N4 C36 C35 115.1(9) . . ?
N4 C37 C38 126.5(10) . . ?
C39 C38 C43 120.9(10) . . ?
C39 C38 C37 117.2(10) . . ?
C43 C38 C37 121.8(9) . . ?
C40 C39 C38 118.6(12) . . ?
C41 C40 C39 120.8(11) . . ?
C42 C41 C40 120.9(11) . . ?
O10 C42 C41 126.7(11) . . ?
O10 C42 C43 112.8(9) . . ?
C41 C42 C43 120.5(12) . . ?
O9 C43 C38 123.7(9) . . ?
O9 C43 C42 118.0(10) . . ?
C38 C43 C42 118.3(10) . . ?
C30 N3 C31 123.3(8) . . ?
C30 N3 Mn2 125.8(7) . . ?
C31 N3 Mn2 110.8(6) . . ?
C37 N4 C36 123.7(9) . . ?
C37 N4 Mn2 125.3(7) . . ?
C36 N4 Mn2 110.9(6) . . ?
C25 O7 C23 117.1(8) . . ?
C24 O8 Mn2 127.1(6) . . ?
C43 O9 Mn2 129.3(6) . . ?
C42 O10 C44 115.0(9) . . ?
O14 Mn3 O15 91.6(3) . . ?
O14 Mn3 N6 92.7(3) . . ?
O15 Mn3 N6 175.7(3) . . ?
O14 Mn3 N5 176.6(3) . . ?
O15 Mn3 N5 91.8(3) . . ?
N6 Mn3 N5 84.0(4) . . ?
O14 Mn3 O18 91.0(3) . . ?
O15 Mn3 O18 92.8(3) . . ?
N6 Mn3 O18 87.6(3) . . ?
N5 Mn3 O18 88.4(3) . . ?
O14 Mn3 O17 91.8(3) . . ?
O15 Mn3 O17 92.0(3) . . ?
N6 Mn3 O17 87.4(3) . . ?
N5 Mn3 O17 88.6(3) . . ?
O18 Mn3 O17 174.4(3) . . ?
O15 C46 C47 118.0(11) . . ?
O15 C46 C51 122.4(10) . . ?
C47 C46 C51 119.6(10) . . ?
C48 C47 O16 126.3(12) . . ?
C48 C47 C46 119.3(14) . . ?
O16 C47 C46 114.3(10) . . ?
C47 C48 C49 123.5(14) . . ?
C48 C49 C50 119.3(13) . . ?
C49 C50 C51 119.9(13) . . ?
C46 C51 C50 118.4(11) . . ?
C46 C51 C52 122.9(10) . . ?
C50 C51 C52 118.7(12) . . ?
N5 C52 C51 126.0(11) . . ?
C58 C53 N5 112.3(12) . . ?
C58 C53 C54 120.2(13) . . ?
N5 C53 C54 120.1(13) . . ?
C55 C54 C53 114.4(13) . . ?
C56 C55 C54 113.7(16) . . ?
C55 C56 C57 118.2(15) . . ?
C58 C57 C56 108.5(11) . . ?
C53 C58 N6 116.2(12) . . ?
C53 C58 C57 119.5(13) . . ?
N6 C58 C57 116.2(12) . . ?
N6 C59 C60 126.1(10) . . ?
C65 C60 C61 120.1(10) . . ?
C65 C60 C59 120.3(9) . . ?
C61 C60 C59 119.6(10) . . ?
C62 C61 C60 120.3(11) . . ?
C61 C62 C63 120.6(11) . . ?
C62 C63 C64 121.9(11) . . ?
O13 C64 C63 127.5(11) . . ?
O13 C64 C65 114.1(10) . . ?
C63 C64 C65 118.4(10) . . ?
O14 C65 C60 126.0(9) . . ?
O14 C65 C64 115.5(9) . . ?
C60 C65 C64 118.4(9) . . ?
C52 N5 C53 121.5(11) . . ?
C52 N5 Mn3 126.4(8) . . ?
C53 N5 Mn3 112.1(8) . . ?
C59 N6 C58 124.0(10) . . ?
C59 N6 Mn3 126.0(7) . . ?
C58 N6 Mn3 110.0(8) . . ?
C64 O13 C66 118.6(9) . . ?
C65 O14 Mn3 127.8(6) . . ?
C46 O15 Mn3 130.0(7) . . ?
C47 O16 C45 116.2(10) . . ?
C71 W1 C70 101.1(9) . . ?
C71 W1 C73 78.5(9) . . ?
C70 W1 C73 143.7(6) . . ?
C71 W1 C74 145.0(6) . . ?
C70 W1 C74 87.7(6) . . ?
C73 W1 C74 74.9(6) . . ?
C71 W1 C72 73.7(7) . . ?
C70 W1 C72 72.4(6) . . ?
C73 W1 C72 72.8(6) . . ?
C74 W1 C72 77.0(6) . . ?
C71 W1 C67 86.9(8) . . ?
C70 W1 C67 146.0(5) . . ?
C73 W1 C67 70.1(5) . . ?
C74 W1 C67 104.6(7) . . ?
C72 W1 C67 140.8(6) . . ?
C71 W1 C69 73.0(6) . . ?
C70 W1 C69 75.7(5) . . ?
C73 W1 C69 135.8(5) . . ?
C74 W1 C69 141.6(5) . . ?
C72 W1 C69 127.6(5) . . ?
C67 W1 C69 75.3(5) . . ?
C71 W1 C68 144.9(5) . . ?
C70 W1 C68 76.7(5) . . ?
C73 W1 C68 123.9(6) . . ?
C74 W1 C68 69.9(5) . . ?
C72 W1 C68 135.1(6) . . ?
C67 W1 C68 78.1(5) . . ?
C69 W1 C68 72.6(4) . . ?
N7 C67 W1 176.1(13) . . ?
N8 C68 W1 178.6(12) . . ?
N9 C69 W1 175.9(12) . . ?
N10 C70 W1 177.3(14) . . ?
N11 C71 W1 174(3) . . ?
N12 C72 W1 178.8(16) . . ?
N13 C73 W1 177.8(17) . . ?
N14 C74 W1 176.9(19) . . ?
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 O3 1.867(6) . ?
Mn1 O2 1.872(7) . ?
Mn1 N1 1.963(9) . ?
Mn1 N2 1.988(8) . ?
Mn1 O5 2.263(8) . ?
Mn1 O6 2.274(7) . ?
C1 O1 1.412(11) . ?
C2 O2 1.315(11) . ?
C2 C7 1.391(14) . ?
C2 C3 1.411(13) . ?
C3 C4 1.371(14) . ?
C3 O1 1.375(12) . ?
C4 C5 1.363(16) . ?
C5 C6 1.372(16) . ?
C6 C7 1.418(14) . ?
C7 C8 1.420(14) . ?
C8 N1 1.301(12) . ?
C9 C14 1.385(16) . ?
C9 N1 1.476(14) . ?
C9 C10 1.481(15) . ?
C10 C11 1.542(17) . ?
C11 C12 1.348(19) . ?
C12 C13 1.497(17) . ?
C13 C14 1.507(15) . ?
C14 N2 1.483(14) . ?
C15 N2 1.279(12) . ?
C15 C16 1.436(14) . ?
C16 C21 1.392(14) . ?
C16 C17 1.410(13) . ?
C17 C18 1.377(16) . ?
C18 C19 1.388(16) . ?
C19 C20 1.353(14) . ?
C20 O4 1.377(12) . ?
C20 C21 1.428(14) . ?
C21 O3 1.303(11) . ?
C22 O4 1.416(12) . ?
Mn2 O9 1.865(6) . ?
Mn2 O8 1.876(6) . ?
Mn2 N3 1.956(8) . ?
Mn2 N4 1.974(8) . ?
Mn2 O11 2.237(7) . ?
Mn2 O12 2.321(7) . ?
C23 O7 1.412(12) . ?
C24 O8 1.344(10) . ?
C24 C29 1.388(12) . ?
C24 C25 1.422(12) . ?
C25 O7 1.367(11) . ?
C25 C26 1.381(13) . ?
C26 C27 1.380(16) . ?
C27 C28 1.366(15) . ?
C28 C29 1.376(13) . ?
C29 C30 1.472(13) . ?
C30 N3 1.267(11) . ?
C31 C36 1.416(15) . ?
C31 N3 1.491(12) . ?
C31 C32 1.514(15) . ?
C32 C33 1.517(17) . ?
C33 C34 1.427(19) . ?
C34 C35 1.498(16) . ?
C35 C36 1.530(14) . ?
C36 N4 1.499(13) . ?
C37 N4 1.286(12) . ?
C37 C38 1.448(14) . ?
C38 C39 1.397(13) . ?
C38 C43 1.398(13) . ?
C39 C40 1.385(17) . ?
C40 C41 1.373(16) . ?
C41 C42 1.361(15) . ?
C42 O10 1.358(13) . ?
C42 C43 1.403(14) . ?
C43 O9 1.337(11) . ?
C44 O10 1.417(12) . ?
Mn3 O14 1.865(7) . ?
Mn3 O15 1.878(7) . ?
Mn3 N6 1.952(8) . ?
Mn3 N5 1.964(9) . ?
Mn3 O18 2.234(7) . ?
Mn3 O17 2.262(7) . ?
C45 O16 1.407(13) . ?
C46 O15 1.320(11) . ?
C46 C47 1.382(15) . ?
C46 C51 1.407(15) . ?
C47 C48 1.346(17) . ?
C47 O16 1.353(14) . ?
C48 C49 1.352(19) . ?
C49 C50 1.368(19) . ?
C50 C51 1.418(14) . ?
C51 C52 1.446(15) . ?
C52 N5 1.254(13) . ?
C53 C58 1.34(2) . ?
C53 N5 1.467(16) . ?
C53 C54 1.471(17) . ?
C54 C55 1.465(19) . ?
C55 C56 1.41(2) . ?
C56 C57 1.571(18) . ?
C57 C58 1.528(16) . ?
C58 N6 1.472(14) . ?
C59 N6 1.264(12) . ?
C59 C60 1.463(14) . ?
C60 C65 1.402(13) . ?
C60 C61 1.403(14) . ?
C61 C62 1.361(16) . ?
C62 C63 1.374(16) . ?
C63 C64 1.376(15) . ?
C64 O13 1.341(12) . ?
C64 C65 1.447(14) . ?
C65 O14 1.309(11) . ?
C66 O13 1.387(12) . ?
W1 C71 2.104(18) . ?
W1 C70 2.12(2) . ?
W1 C73 2.121(18) . ?
W1 C74 2.126(14) . ?
W1 C72 2.137(16) . ?
W1 C67 2.142(15) . ?
W1 C69 2.182(13) . ?
W1 C68 2.197(15) . ?
C67 N7 1.170(15) . ?
C68 N8 1.132(14) . ?
C69 N9 1.145(14) . ?
C70 N10 1.180(18) . ?
C71 N11 1.11(2) . ?
C72 N12 1.137(16) . ?
C73 N13 1.20(2) . ?
C74 N14 1.115(15) . ?
