#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/09/4310940.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_4310940
loop_
_publ_author_name
'Paweł Przychodzeń'
'Krzysztof Lewiński'
'Maria Bałanda'
'Robert Pełka'
'Michał Rams'
'Tadeusz Wasiutyński'
'Carine Guyard-Duhayon'
'Barbara Sieklucka'
_publ_contact_author_address
;
Faculty of Chemistry, Jagiellonian University,
Ingardena 3, 
30-060 Krakow, Poland
;
_publ_contact_author_email       siekluck@chemia.uj.edu.pl
_publ_contact_author_fax         '48 12 634 05 15'
_publ_contact_author_name        'Barbara Sieklucka'
_publ_contact_author_phone       '48 12 633 63 77'
_publ_section_title
;
 Crystal Structures and Magnetic Properties of Two Low-Dimensional
 Materials Constructed from [MnIII(salen)H2O]+ and [M(CN)8]3-/4- (M = Mo
 or W) Precursors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2967
_journal_page_last               2974
_journal_paper_doi               10.1021/ic035464n
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
'((C N)8 W),  ((C16 H14 N2 O2)(H2 O) Mn)3, (H2 O)'
_chemical_formula_sum            'C56 H50 Mn3 N14 O10 W'
_chemical_formula_weight         1427.77
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.1290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7210(2)
_cell_length_b                   20.6840(4)
_cell_length_c                   20.6370(2)
_cell_measurement_reflns_used    2322
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      1.0
_cell_volume                     5726.14(15)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997-2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans with the κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20244
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    2.720
_exptl_absorpt_correction_T_max  0.6858
_exptl_absorpt_correction_T_min  0.3433
_exptl_absorpt_correction_type
'multi-scan (DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2852
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00051(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         12388
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0199P)²+5.5584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                10054
_reflns_number_total             12388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035464nsi20031219_115151_1.cif
_cod_data_source_block           1mnw
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4310940
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
W W 0.686129(9) 0.735596(6) 0.299407(5) 0.01989(4) Uani 1 1 d . . .
C1 C 0.7349(2) 0.64117(16) 0.34006(15) 0.0257(6) Uani 1 1 d . . .
N1 N 0.7569(2) 0.59068(15) 0.36032(14) 0.0318(6) Uani 1 1 d . . .
C2 C 0.6306(2) 0.66442(17) 0.22320(14) 0.0273(7) Uani 1 1 d . . .
N2 N 0.6056(2) 0.62781(16) 0.18166(13) 0.0359(7) Uani 1 1 d . . .
C3 C 0.8082(3) 0.71208(19) 0.25251(19) 0.0375(8) Uani 1 1 d . . .
N3 N 0.8709(3) 0.6993(2) 0.2260(2) 0.0620(11) Uani 1 1 d . . .
C4 C 0.5637(3) 0.77846(17) 0.22895(16) 0.0296(7) Uani 1 1 d . . .
N4 N 0.4982(3) 0.80073(18) 0.19270(16) 0.0459(8) Uani 1 1 d . . .
C5 C 0.7492(3) 0.82423(17) 0.27105(17) 0.0303(7) Uani 1 1 d . . .
N5 N 0.7855(3) 0.87050(18) 0.25722(18) 0.0497(9) Uani 1 1 d . . .
C6 C 0.6296(3) 0.81260(17) 0.35281(16) 0.0312(7) Uani 1 1 d . . .
N6 N 0.5958(3) 0.85187(18) 0.37975(16) 0.0454(8) Uani 1 1 d . . .
C7 C 0.8054(3) 0.75319(17) 0.38490(16) 0.0310(7) Uani 1 1 d . . .
N7 N 0.8678(3) 0.76217(18) 0.43024(16) 0.0469(9) Uani 1 1 d . . .
C8 C 0.5658(3) 0.69809(18) 0.3410(2) 0.0375(8) Uani 1 1 d . . .
N8 N 0.5027(3) 0.6806(2) 0.3647(3) 0.0748(14) Uani 1 1 d . . .
Mn1 Mn 0.54614(4) 0.59883(2) 0.07102(2) 0.02524(10) Uani 1 1 d . . .
O101 O 0.45263(17) 0.54435(11) 0.09560(11) 0.0287(5) Uani 1 1 d . . .
C102 C 0.3759(2) 0.56118(18) 0.12221(15) 0.0276(7) Uani 1 1 d . . .
C103 C 0.3285(3) 0.51163(19) 0.15047(16) 0.0330(7) Uani 1 1 d . . .
H103 H 0.3524 0.4695 0.1514 0.037(11) Uiso 1 1 calc R . .
C104 C 0.2461(3) 0.5256(2) 0.17696(19) 0.0453(10) Uani 1 1 d . . .
H104 H 0.2156 0.4926 0.1960 0.048(13) Uiso 1 1 calc R . .
C105 C 0.2085(4) 0.5877(3) 0.1756(2) 0.0569(12) Uani 1 1 d . . .
H105 H 0.1522 0.5962 0.1927 0.089(19) Uiso 1 1 calc R . .
C106 C 0.2547(3) 0.6369(3) 0.1489(2) 0.0541(12) Uani 1 1 d . . .
H106 H 0.2296 0.6787 0.1486 0.051(13) Uiso 1 1 calc R . .
C107 C 0.3396(3) 0.62530(19) 0.12194(17) 0.0348(8) Uani 1 1 d . . .
C108 C 0.3808(3) 0.67864(19) 0.09230(18) 0.0376(8) Uani 1 1 d . . .
H108 H 0.3483 0.7182 0.0908 0.068(16) Uiso 1 1 calc R . .
N109 N 0.4589(2) 0.67587(14) 0.06777(13) 0.0321(6) Uani 1 1 d . . .
C110 C 0.4947(3) 0.73172(19) 0.03577(19) 0.0417(9) Uani 1 1 d . . .
H121 H 0.4705 0.7714 0.0518 0.051(13) Uiso 1 1 calc R . .
H122 H 0.4704 0.7295 -0.0118 0.060(15) Uiso 1 1 calc R . .
C111 C 0.6076(3) 0.73075(19) 0.0522(2) 0.0437(9) Uani 1 1 d . . .
H123 H 0.6337 0.7584 0.0218 0.052(13) Uiso 1 1 calc R . .
H124 H 0.6325 0.7462 0.0970 0.041(12) Uiso 1 1 calc R . .
N112 N 0.6391(2) 0.66334(15) 0.04577(13) 0.0322(6) Uani 1 1 d . . .
C113 C 0.7158(3) 0.6491(2) 0.02257(17) 0.0373(8) Uani 1 1 d . . .
H113 H 0.7507 0.6833 0.0090 0.044(12) Uiso 1 1 calc R . .
C114 C 0.7531(3) 0.5849(2) 0.01549(16) 0.0336(8) Uani 1 1 d . . .
C115 C 0.8345(3) 0.5787(2) -0.01574(19) 0.0451(10) Uani 1 1 d . . .
H115 H 0.8614 0.6155 -0.0312 0.060(14) Uiso 1 1 calc R . .
C116 C 0.8746(3) 0.5197(3) -0.0237(2) 0.0499(11) Uani 1 1 d . . .
H116 H 0.9279 0.5163 -0.0449 0.054(13) Uiso 1 1 calc R . .
C117 C 0.8355(3) 0.4643(2) -0.00005(19) 0.0453(10) Uani 1 1 d . . .
H117 H 0.8642 0.4243 -0.0047 0.038(11) Uiso 1 1 calc R . .
C118 C 0.7552(3) 0.4681(2) 0.03002(17) 0.0369(8) Uani 1 1 d . . .
H118 H 0.7293 0.4306 0.0447 0.034(10) Uiso 1 1 calc R . .
C119 C 0.7121(2) 0.52835(18) 0.03866(15) 0.0279(7) Uani 1 1 d . . .
O120 O 0.63576(18) 0.52966(12) 0.06947(11) 0.0302(5) Uani 1 1 d . . .
Mn2 Mn 0.71207(4) 0.48024(2) 0.37400(2) 0.02354(10) Uani 1 1 d . . .
O201 O 0.84095(17) 0.45251(12) 0.36606(10) 0.0291(5) Uani 1 1 d . . .
C202 C 0.8826(2) 0.47109(16) 0.31609(15) 0.0260(6) Uani 1 1 d . . .
C203 C 0.9855(3) 0.47857(18) 0.32703(17) 0.0326(7) Uani 1 1 d . . .
H203 H 1.0231 0.4751 0.3700 0.033(10) Uiso 1 1 calc R . .
C204 C 1.0333(3) 0.4911(2) 0.2754(2) 0.0453(10) Uani 1 1 d . . .
H204 H 1.1024 0.4947 0.2840 0.059(14) Uiso 1 1 calc R . .
C205 C 0.9787(3) 0.4984(3) 0.2112(2) 0.0511(11) Uani 1 1 d . . .
H205 H 1.0108 0.5062 0.1765 0.051(13) Uiso 1 1 calc R . .
C206 C 0.8772(3) 0.4939(2) 0.19966(18) 0.0436(10) Uani 1 1 d . . .
H206 H 0.8407 0.4994 0.1567 0.039(11) Uiso 1 1 calc R . .
C207 C 0.8261(3) 0.48125(18) 0.25060(16) 0.0311(7) Uani 1 1 d . . .
C208 C 0.7190(3) 0.47843(19) 0.23390(16) 0.0345(8) Uani 1 1 d . . .
H208 H 0.6880 0.4787 0.1893 0.037(11) Uiso 1 1 calc R . .
N209 N 0.6636(2) 0.47558(14) 0.27661(13) 0.0283(6) Uani 1 1 d . . .
C210 C 0.5538(3) 0.4739(2) 0.25710(17) 0.0370(8) Uani 1 1 d . . .
H221 H 0.5293 0.4309 0.2637 0.048(12) Uiso 1 1 calc R . .
H222 H 0.5321 0.4854 0.2107 0.057(14) Uiso 1 1 calc R . .
C211 C 0.5147(3) 0.5223(2) 0.30044(17) 0.0364(8) Uani 1 1 d . . .
H223 H 0.5178 0.5656 0.2830 0.040(11) Uiso 1 1 calc R . .
H224 H 0.4459 0.5127 0.3014 0.034(10) Uiso 1 1 calc R . .
N212 N 0.5775(2) 0.51794(14) 0.36805(13) 0.0282(6) Uani 1 1 d . . .
C213 C 0.5470(3) 0.54484(17) 0.41681(17) 0.0304(7) Uani 1 1 d . . .
H213 H 0.4844 0.5642 0.4076 0.037(11) Uiso 1 1 calc R . .
C214 C 0.6025(3) 0.54711(17) 0.48438(17) 0.0300(7) Uani 1 1 d . . .
C215 C 0.5602(3) 0.5812(2) 0.5311(2) 0.0404(9) Uani 1 1 d . . .
H215 H 0.5002 0.6030 0.5169 0.059(14) Uiso 1 1 calc R . .
C216 C 0.6058(3) 0.5829(2) 0.5968(2) 0.0482(11) Uani 1 1 d . . .
H216 H 0.5790 0.6075 0.6265 0.061(14) Uiso 1 1 calc R . .
C217 C 0.6918(3) 0.5476(2) 0.61860(19) 0.0440(10) Uani 1 1 d . . .
H217 H 0.7209 0.5469 0.6636 0.060(14) Uiso 1 1 calc R . .
C218 C 0.7357(3) 0.5132(2) 0.57462(16) 0.0345(8) Uani 1 1 d . . .
H218 H 0.7927 0.4889 0.5905 0.027(9) Uiso 1 1 calc R . .
C219 C 0.6944(2) 0.51475(16) 0.50616(16) 0.0273(7) Uani 1 1 d . . .
O220 O 0.74446(17) 0.48574(12) 0.46642(10) 0.0301(5) Uani 1 1 d . . .
Mn3 Mn 0.90927(4) 0.32166(3) 0.41642(3) 0.03392(12) Uani 1 1 d . . .
O301 O 0.81171(18) 0.33141(14) 0.46669(11) 0.0366(6) Uani 1 1 d . . .
C302 C 0.8237(3) 0.33991(18) 0.53183(16) 0.0330(7) Uani 1 1 d . . .
C303 C 0.7401(3) 0.3358(2) 0.5605(2) 0.0425(9) Uani 1 1 d . . .
H303 H 0.6774 0.3292 0.5337 0.069(16) Uiso 1 1 calc R . .
C304 C 0.7498(4) 0.3413(3) 0.6280(2) 0.0582(12) Uani 1 1 d . . .
H304 H 0.6935 0.3386 0.6463 0.070(16) Uiso 1 1 calc R . .
C305 C 0.8426(4) 0.3509(3) 0.6692(2) 0.0665(15) Uani 1 1 d . . .
H305 H 0.8491 0.3523 0.7149 0.091(19) Uiso 1 1 calc R . .
C306 C 0.9239(4) 0.3582(2) 0.6419(2) 0.0563(12) Uani 1 1 d . . .
H306 H 0.9856 0.3662 0.6695 0.057(14) Uiso 1 1 calc R . .
C307 C 0.9169(3) 0.3539(2) 0.57325(17) 0.0385(8) Uani 1 1 d . . .
C308 C 1.0050(3) 0.3652(2) 0.54823(18) 0.0395(9) Uani 1 1 d . . .
H308 H 1.0615 0.3786 0.5785 0.036(10) Uiso 1 1 calc R . .
N309 N 1.0133(2) 0.35834(16) 0.48732(15) 0.0355(7) Uani 1 1 d . . .
C310 C 1.1094(3) 0.3723(2) 0.4683(2) 0.0472(10) Uani 1 1 d . . .
H321 H 1.1644 0.3639 0.5053 0.065(15) Uiso 1 1 calc R . .
H322 H 1.1121 0.4174 0.4557 0.062(15) Uiso 1 1 calc R . .
C311 C 1.1167(3) 0.3290(2) 0.4104(2) 0.0490(11) Uani 1 1 d . . .
H323 H 1.1640 0.3468 0.3863 0.081(18) Uiso 1 1 calc R . .
H324 H 1.1394 0.2863 0.4262 0.059(14) Uiso 1 1 calc R . .
N312 N 1.0163(2) 0.32489(17) 0.36662(15) 0.0370(7) Uani 1 1 d . . .
C313 C 1.0052(3) 0.3238(2) 0.30278(19) 0.0425(9) Uani 1 1 d . . .
H313 H 1.0622 0.3271 0.2853 0.055(14) Uiso 1 1 calc R . .
C314 C 0.9113(3) 0.3179(2) 0.25715(18) 0.0405(9) Uani 1 1 d . . .
C315 C 0.9095(4) 0.3246(2) 0.1889(2) 0.0586(13) Uani 1 1 d . . .
H315 H 0.9689 0.3308 0.1748 0.049(13) Uiso 1 1 calc R . .
C316 C 0.8217(5) 0.3223(3) 0.1433(2) 0.0699(16) Uani 1 1 d . . .
H316 H 0.8214 0.3266 0.0984 0.071(16) Uiso 1 1 calc R . .
C317 C 0.7336(5) 0.3136(3) 0.1640(2) 0.0681(15) Uani 1 1 d . . .
H317 H 0.6740 0.3134 0.1327 0.10(2) Uiso 1 1 calc R . .
C318 C 0.7315(4) 0.3051(2) 0.2300(2) 0.0524(11) Uani 1 1 d . . .
H318 H 0.6713 0.2979 0.2426 0.059(15) Uiso 1 1 calc R . .
C319 C 0.8209(3) 0.30739(19) 0.27802(18) 0.0386(9) Uani 1 1 d . . .
O320 O 0.81621(19) 0.29796(14) 0.34124(12) 0.0383(6) Uani 1 1 d . . .
O1 O 0.4804(2) 0.58748(14) -0.03895(12) 0.0359(6) Uani 1 1 d . . .
O2 O 0.6467(2) 0.38242(14) 0.38728(15) 0.0374(6) Uani 1 1 d . . .
O3 O 0.9561(2) 0.22470(16) 0.45739(16) 0.0435(7) Uani 1 1 d . . .
O4 O 0.0357(3) 0.1524(2) 0.3725(2) 0.0756(11) Uani 1 1 d D . .
H11 H 0.522(4) 0.600(3) -0.061(3) 0.079(19) Uiso 1 1 d . . .
H12 H 0.455(4) 0.553(4) -0.053(3) 0.10(2) Uiso 1 1 d . . .
H21 H 0.618(4) 0.357(3) 0.363(2) 0.049(14) Uiso 1 1 d . . .
H22 H 0.695(5) 0.364(4) 0.410(3) 0.11(2) Uiso 1 1 d . . .
H31 H 0.998(4) 0.228(3) 0.491(3) 0.059(16) Uiso 1 1 d . . .
H32 H 0.972(4) 0.199(3) 0.425(3) 0.080(19) Uiso 1 1 d . . .
H41 H 0.068(6) 0.165(4) 0.337(3) 0.17(4) Uiso 1 1 d D . .
H42 H 0.034(7) 0.1061(11) 0.375(4) 0.20(4) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
W W -0.8490 6.8722 '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'
O O 0.0106 0.0060 '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'
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'
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
C8 W C3 145.86(15) . . ?
C8 W C5 142.77(14) . . ?
C3 W C5 71.16(14) . . ?
C8 W C4 82.21(14) . . ?
C3 W C4 110.88(14) . . ?
C5 W C4 76.64(13) . . ?
C8 W C7 104.23(15) . . ?
C3 W C7 83.03(15) . . ?
C5 W C7 78.54(13) . . ?
C4 W C7 145.35(13) . . ?
C8 W C6 71.15(14) . . ?
C3 W C6 141.87(14) . . ?
C5 W C6 73.80(13) . . ?
C4 W C6 74.40(13) . . ?
C7 W C6 75.71(13) . . ?
C8 W C2 82.15(14) . . ?
C3 W C2 73.13(14) . . ?
C5 W C2 118.60(13) . . ?
C4 W C2 71.76(12) . . ?
C7 W C2 142.39(12) . . ?
C6 W C2 139.16(13) . . ?
C8 W C1 73.91(13) . . ?
C3 W C1 76.45(14) . . ?
C5 W C1 139.32(13) . . ?
C4 W C1 139.34(13) . . ?
C7 W C1 73.66(12) . . ?
C6 W C1 125.23(12) . . ?
C2 W C1 72.74(12) . . ?
N1 C1 W 177.3(3) . . ?
C1 N1 Mn2 149.3(3) . . ?
N2 C2 W 176.4(3) . . ?
C2 N2 Mn1 153.2(3) . . ?
N3 C3 W 178.0(4) . . ?
N4 C4 W 178.7(4) . . ?
N5 C5 W 177.8(4) . . ?
N6 C6 W 176.9(4) . . ?
N7 C7 W 179.4(4) . . ?
N8 C8 W 177.1(4) . . ?
O101 Mn1 O120 91.98(10) . . ?
O101 Mn1 N109 92.88(12) . . ?
O120 Mn1 N109 174.88(12) . . ?
O101 Mn1 N112 175.23(12) . . ?
O120 Mn1 N112 92.75(12) . . ?
N109 Mn1 N112 82.41(13) . . ?
O101 Mn1 O1 93.33(10) . . ?
O120 Mn1 O1 91.60(10) . . ?
N109 Mn1 O1 86.52(11) . . ?
N112 Mn1 O1 87.10(11) . . ?
O101 Mn1 N2 90.48(11) . . ?
O120 Mn1 N2 96.64(11) . . ?
N109 Mn1 N2 84.91(11) . . ?
N112 Mn1 N2 88.41(11) . . ?
O1 Mn1 N2 170.79(11) . . ?
C102 O101 Mn1 127.3(2) . . ?
O101 C102 C103 117.1(3) . . ?
O101 C102 C107 123.4(3) . . ?
C103 C102 C107 119.5(3) . . ?
C104 C103 C102 119.9(4) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 121.2(4) . . ?
C105 C104 H104 119.4 . . ?
C103 C104 H104 119.4 . . ?
C106 C105 C104 119.6(4) . . ?
C106 C105 H105 120.2 . . ?
C104 C105 H105 120.2 . . ?
C105 C106 C107 121.3(4) . . ?
C105 C106 H106 119.3 . . ?
C107 C106 H106 119.3 . . ?
C106 C107 C102 118.4(4) . . ?
C106 C107 C108 117.9(4) . . ?
C102 C107 C108 123.5(3) . . ?
N109 C108 C107 124.9(4) . . ?
N109 C108 H108 117.5 . . ?
C107 C108 H108 117.5 . . ?
C108 N109 C110 122.1(3) . . ?
C108 N109 Mn1 124.9(3) . . ?
C110 N109 Mn1 113.0(3) . . ?
N109 C110 C111 108.2(3) . . ?
N109 C110 H121 110.1 . . ?
C111 C110 H121 110.1 . . ?
N109 C110 H122 110.1 . . ?
C111 C110 H122 110.1 . . ?
H121 C110 H122 108.4 . . ?
N112 C111 C110 107.3(3) . . ?
N112 C111 H123 110.3 . . ?
C110 C111 H123 110.3 . . ?
N112 C111 H124 110.3 . . ?
C110 C111 H124 110.3 . . ?
H123 C111 H124 108.5 . . ?
C113 N112 C111 122.1(3) . . ?
C113 N112 Mn1 124.5(3) . . ?
C111 N112 Mn1 113.3(2) . . ?
N112 C113 C114 126.0(3) . . ?
N112 C113 H113 117.0 . . ?
C114 C113 H113 117.0 . . ?
C115 C114 C119 119.1(4) . . ?
C115 C114 C113 117.6(4) . . ?
C119 C114 C113 123.3(3) . . ?
C116 C115 C114 121.1(4) . . ?
C116 C115 H115 119.5 . . ?
C114 C115 H115 119.5 . . ?
C115 C116 C117 119.9(4) . . ?
C115 C116 H116 120.1 . . ?
C117 C116 H116 120.1 . . ?
C118 C117 C116 121.0(4) . . ?
C118 C117 H117 119.5 . . ?
C116 C117 H117 119.5 . . ?
C117 C118 C119 120.3(4) . . ?
C117 C118 H118 119.8 . . ?
C119 C118 H118 119.8 . . ?
O120 C119 C118 118.1(3) . . ?
O120 C119 C114 123.2(3) . . ?
C118 C119 C114 118.6(3) . . ?
C119 O120 Mn1 127.0(2) . . ?
O220 Mn2 O201 94.61(10) . . ?
O220 Mn2 N209 174.28(11) . . ?
O201 Mn2 N209 91.01(10) . . ?
O220 Mn2 N212 93.32(11) . . ?
O201 Mn2 N212 170.03(11) . . ?
N209 Mn2 N212 81.20(12) . . ?
O220 Mn2 O2 86.90(11) . . ?
O201 Mn2 O2 98.11(11) . . ?
N209 Mn2 O2 91.29(12) . . ?
N212 Mn2 O2 88.35(11) . . ?
O220 Mn2 N1 92.89(11) . . ?
O201 Mn2 N1 90.63(11) . . ?
N209 Mn2 N1 88.08(11) . . ?
N212 Mn2 N1 82.93(11) . . ?
O2 Mn2 N1 171.25(11) . . ?
C202 O201 Mn2 122.5(2) . . ?
O201 C202 C203 119.4(3) . . ?
O201 C202 C207 122.6(3) . . ?
C203 C202 C207 118.0(3) . . ?
C204 C203 C202 121.6(3) . . ?
C204 C203 H203 119.2 . . ?
C202 C203 H203 119.2 . . ?
C205 C204 C203 120.4(4) . . ?
C205 C204 H204 119.8 . . ?
C203 C204 H204 119.8 . . ?
C206 C205 C204 119.0(4) . . ?
C206 C205 H205 120.5 . . ?
C204 C205 H205 120.5 . . ?
C205 C206 C207 122.2(3) . . ?
C205 C206 H206 118.9 . . ?
C207 C206 H206 118.9 . . ?
C206 C207 C202 118.6(3) . . ?
C206 C207 C208 118.3(3) . . ?
C202 C207 C208 123.1(3) . . ?
N209 C208 C207 124.1(3) . . ?
N209 C208 H208 117.9 . . ?
C207 C208 H208 117.9 . . ?
C208 N209 C210 122.2(3) . . ?
C208 N209 Mn2 125.1(2) . . ?
C210 N209 Mn2 112.5(2) . . ?
N209 C210 C211 106.9(3) . . ?
N209 C210 H221 110.3 . . ?
C211 C210 H221 110.3 . . ?
N209 C210 H222 110.3 . . ?
C211 C210 H222 110.3 . . ?
H221 C210 H222 108.6 . . ?
N212 C211 C210 108.0(3) . . ?
N212 C211 H223 110.1 . . ?
C210 C211 H223 110.1 . . ?
N212 C211 H224 110.1 . . ?
C210 C211 H224 110.1 . . ?
H223 C211 H224 108.4 . . ?
C213 N212 C211 119.2(3) . . ?
C213 N212 Mn2 124.7(2) . . ?
C211 N212 Mn2 115.6(2) . . ?
N212 C213 C214 125.1(3) . . ?
N212 C213 H213 117.5 . . ?
C214 C213 H213 117.5 . . ?
C215 C214 C219 119.0(3) . . ?
C215 C214 C213 117.8(3) . . ?
C219 C214 C213 123.1(3) . . ?
C216 C215 C214 121.4(4) . . ?
C216 C215 H215 119.3 . . ?
C214 C215 H215 119.3 . . ?
C215 C216 C217 119.3(4) . . ?
C215 C216 H216 120.3 . . ?
C217 C216 H216 120.3 . . ?
C216 C217 C218 121.2(4) . . ?
C216 C217 H217 119.4 . . ?
C218 C217 H217 119.4 . . ?
C217 C218 C219 120.5(4) . . ?
C217 C218 H218 119.8 . . ?
C219 C218 H218 119.8 . . ?
O220 C219 C218 117.5(3) . . ?
O220 C219 C214 124.3(3) . . ?
C218 C219 C214 118.3(3) . . ?
C219 O220 Mn2 128.2(2) . . ?
O320 Mn3 O301 92.60(11) . . ?
O320 Mn3 N312 91.74(12) . . ?
O301 Mn3 N312 171.55(14) . . ?
O320 Mn3 N309 170.74(13) . . ?
O301 Mn3 N309 92.17(12) . . ?
N312 Mn3 N309 82.57(13) . . ?
O320 Mn3 O3 99.97(13) . . ?
O301 Mn3 O3 94.01(12) . . ?
N312 Mn3 O3 92.37(13) . . ?
N309 Mn3 O3 87.61(13) . . ?
C302 O301 Mn3 128.6(2) . . ?
O301 C302 C303 118.7(3) . . ?
O301 C302 C307 122.9(3) . . ?
C303 C302 C307 118.4(3) . . ?
C304 C303 C302 120.6(4) . . ?
C304 C303 H303 119.7 . . ?
C302 C303 H303 119.7 . . ?
C303 C304 C305 120.9(4) . . ?
C303 C304 H304 119.6 . . ?
C305 C304 H304 119.6 . . ?
C306 C305 C304 119.3(4) . . ?
C306 C305 H305 120.3 . . ?
C304 C305 H305 120.3 . . ?
C305 C306 C307 121.6(4) . . ?
C305 C306 H306 119.2 . . ?
C307 C306 H306 119.2 . . ?
C306 C307 C302 119.1(4) . . ?
C306 C307 C308 118.1(4) . . ?
C302 C307 C308 122.8(3) . . ?
N309 C308 C307 125.9(3) . . ?
N309 C308 H308 117.0 . . ?
C307 C308 H308 117.0 . . ?
C308 N309 C310 120.1(3) . . ?
C308 N309 Mn3 124.5(3) . . ?
C310 N309 Mn3 115.1(2) . . ?
N309 C310 C311 107.7(3) . . ?
N309 C310 H321 110.2 . . ?
C311 C310 H321 110.2 . . ?
N309 C310 H322 110.2 . . ?
C311 C310 H322 110.2 . . ?
H321 C310 H322 108.5 . . ?
N312 C311 C310 108.0(3) . . ?
N312 C311 H323 110.1 . . ?
C310 C311 H323 110.1 . . ?
N312 C311 H324 110.1 . . ?
C310 C311 H324 110.1 . . ?
H323 C311 H324 108.4 . . ?
C313 N312 C311 121.2(3) . . ?
C313 N312 Mn3 126.2(3) . . ?
C311 N312 Mn3 112.6(2) . . ?
N312 C313 C314 124.6(4) . . ?
N312 C313 H313 117.7 . . ?
C314 C313 H313 117.7 . . ?
C315 C314 C319 119.2(4) . . ?
C315 C314 C313 118.2(4) . . ?
C319 C314 C313 122.6(3) . . ?
C316 C315 C314 120.8(5) . . ?
C316 C315 H315 119.6 . . ?
C314 C315 H315 119.6 . . ?
C315 C316 C317 119.8(5) . . ?
C315 C316 H316 120.1 . . ?
C317 C316 H316 120.1 . . ?
C316 C317 C318 121.7(5) . . ?
C316 C317 H317 119.2 . . ?
C318 C317 H317 119.2 . . ?
C317 C318 C319 119.7(5) . . ?
C317 C318 H318 120.1 . . ?
C319 C318 H318 120.1 . . ?
O320 C319 C318 118.1(4) . . ?
O320 C319 C314 123.1(3) . . ?
C318 C319 C314 118.8(4) . . ?
C319 O320 Mn3 127.8(2) . . ?
Mn1 O1 H11 110(4) . . ?
Mn1 O1 H12 119(4) . . ?
H11 O1 H12 112(5) . . ?
Mn2 O2 H21 133(4) . . ?
Mn2 O2 H22 101(5) . . ?
H21 O2 H22 108(6) . . ?
Mn3 O3 H31 111(4) . . ?
Mn3 O3 H32 111(4) . . ?
H31 O3 H32 116(5) . . ?
H41 O4 H42 110(4) . . ?
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
W C8 2.159(4) . ?
W C3 2.159(4) . ?
W C5 2.160(3) . ?
W C4 2.166(3) . ?
W C7 2.170(3) . ?
W C6 2.171(3) . ?
W C2 2.172(3) . ?
W C1 2.175(3) . ?
C1 N1 1.142(4) . ?
N1 Mn2 2.398(3) . ?
C2 N2 1.141(4) . ?
N2 Mn1 2.336(3) . ?
C3 N3 1.143(5) . ?
C4 N4 1.139(4) . ?
C5 N5 1.143(5) . ?
C6 N6 1.137(5) . ?
C7 N7 1.143(5) . ?
C8 N8 1.139(5) . ?
Mn1 O101 1.857(2) . ?
Mn1 O120 1.891(2) . ?
Mn1 N109 1.985(3) . ?
Mn1 N112 1.990(3) . ?
Mn1 O1 2.271(3) . ?
O101 C102 1.332(4) . ?
C102 C103 1.404(5) . ?
C102 C107 1.416(5) . ?
C103 C104 1.385(5) . ?
C103 H103 0.9300 . ?
C104 C105 1.383(7) . ?
C104 H104 0.9300 . ?
C105 C106 1.374(7) . ?
C105 H105 0.9300 . ?
C106 C107 1.413(5) . ?
C106 H106 0.9300 . ?
C107 C108 1.434(5) . ?
C108 N109 1.280(5) . ?
C108 H108 0.9300 . ?
N109 C110 1.465(5) . ?
C110 C111 1.515(6) . ?
C110 H121 0.9700 . ?
C110 H122 0.9700 . ?
C111 N112 1.474(5) . ?
C111 H123 0.9700 . ?
C111 H124 0.9700 . ?
N112 C113 1.278(5) . ?
C113 C114 1.442(6) . ?
C113 H113 0.9300 . ?
C114 C115 1.408(5) . ?
C114 C119 1.423(5) . ?
C115 C116 1.362(7) . ?
C115 H115 0.9300 . ?
C116 C117 1.396(7) . ?
C116 H116 0.9300 . ?
C117 C118 1.375(5) . ?
C117 H117 0.9300 . ?
C118 C119 1.407(5) . ?
C118 H118 0.9300 . ?
C119 O120 1.335(4) . ?
Mn2 O220 1.869(2) . ?
Mn2 O201 1.899(2) . ?
Mn2 N209 1.982(3) . ?
Mn2 N212 1.985(3) . ?
Mn2 O2 2.253(3) . ?
O201 C202 1.336(4) . ?
C202 C203 1.391(5) . ?
C202 C207 1.425(4) . ?
C203 C204 1.387(5) . ?
C203 H203 0.9300 . ?
C204 C205 1.387(6) . ?
C204 H204 0.9300 . ?
C205 C206 1.366(6) . ?
C205 H205 0.9300 . ?
C206 C207 1.405(5) . ?
C206 H206 0.9300 . ?
C207 C208 1.439(5) . ?
C208 N209 1.280(4) . ?
C208 H208 0.9300 . ?
N209 C210 1.476(4) . ?
C210 C211 1.514(5) . ?
C210 H221 0.9700 . ?
C210 H222 0.9700 . ?
C211 N212 1.480(4) . ?
C211 H223 0.9700 . ?
C211 H224 0.9700 . ?
N212 C213 1.293(4) . ?
C213 C214 1.443(5) . ?
C213 H213 0.9300 . ?
C214 C215 1.414(5) . ?
C214 C219 1.414(5) . ?
C215 C216 1.370(6) . ?
C215 H215 0.9300 . ?
C216 C217 1.381(6) . ?
C216 H216 0.9300 . ?
C217 C218 1.386(5) . ?
C217 H217 0.9300 . ?
C218 C219 1.408(5) . ?
C218 H218 0.9300 . ?
C219 O220 1.320(4) . ?
Mn3 O320 1.856(2) . ?
Mn3 O301 1.869(3) . ?
Mn3 N312 1.963(3) . ?
Mn3 N309 1.969(3) . ?
Mn3 O3 2.219(3) . ?
O301 C302 1.331(4) . ?
C302 C303 1.400(5) . ?
C302 C307 1.410(5) . ?
C303 C304 1.376(6) . ?
C303 H303 0.9300 . ?
C304 C305 1.389(7) . ?
C304 H304 0.9300 . ?
C305 C306 1.358(7) . ?
C305 H305 0.9300 . ?
C306 C307 1.404(5) . ?
C306 H306 0.9300 . ?
C307 C308 1.430(5) . ?
C308 N309 1.293(5) . ?
C308 H308 0.9300 . ?
N309 C310 1.482(5) . ?
C310 C311 1.512(6) . ?
C310 H321 0.9700 . ?
C310 H322 0.9700 . ?
C311 N312 1.483(5) . ?
C311 H323 0.9700 . ?
C311 H324 0.9700 . ?
N312 C313 1.294(5) . ?
C313 C314 1.433(6) . ?
C313 H313 0.9300 . ?
C314 C315 1.410(5) . ?
C314 C319 1.413(6) . ?
C315 C316 1.365(7) . ?
C315 H315 0.9300 . ?
C316 C317 1.375(8) . ?
C316 H316 0.9300 . ?
C317 C318 1.379(6) . ?
C317 H317 0.9300 . ?
C318 C319 1.406(5) . ?
C318 H318 0.9300 . ?
C319 O320 1.334(4) . ?
O1 H11 0.85(5) . ?
O1 H12 0.82(7) . ?
O2 H21 0.77(5) . ?
O2 H22 0.82(7) . ?
O3 H31 0.80(5) . ?
O3 H32 0.91(6) . ?
O4 H41 0.96(2) . ?
O4 H42 0.96(2) . ?
