# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'You Song'
_publ_contact_author_email       YOUSONG@NJU.EDU.CN

_publ_section_title              
;
Octacyanotungstate(V) molecule-based rectangular W2M2
(M = Co, Mn) complexes: synthesis, structure and magnetic properties
;
loop_
_publ_author_name
'You Song'
'Xiao-Jiao Song'
'Hui-Sheng Wang'
'Jun Wang'
'Youg-Lu Xu'
;
Xiao-Zeng You
;
'Hong-Bo Zhou'

# Attachment 'Co1.cif'

data_Co
_database_code_depnum_ccdc_archive 'CCDC 752602'
#TrackingRef 'Co1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H24 Co2 N28 O2 W2, C20 H20 Co N12, 4(H2 O)'
_chemical_formula_sum            'C56 H52 Co3 N40 O6 W2'
_chemical_formula_weight         1925.87

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.550(3)
_cell_length_b                   11.578(3)
_cell_length_c                   14.605(4)
_cell_angle_alpha                94.057(4)
_cell_angle_beta                 95.149(5)
_cell_angle_gamma                106.715(4)
_cell_volume                     1853.4(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             945
_exptl_absorpt_coefficient_mu    3.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9308
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6417
_reflns_number_gt                5411
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6417
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1857(6) 0.4176(6) -0.0463(5) 0.0316(15) Uani 1 1 d . . .
C2 C 0.2876(6) 0.2774(6) -0.1211(5) 0.0353(16) Uani 1 1 d . . .
C3 C 0.3736(6) 0.4215(6) -0.2409(6) 0.0415(18) Uani 1 1 d . . .
C4 C 0.2902(6) 0.5755(6) -0.1525(5) 0.0408(18) Uani 1 1 d . . .
C5 C 0.0377(6) 0.2460(6) -0.1710(5) 0.0341(16) Uani 1 1 d . . .
C6 C 0.1724(7) 0.2380(7) -0.2958(5) 0.0392(17) Uani 1 1 d . . .
C7 C 0.1728(7) 0.4611(6) -0.3205(5) 0.0402(18) Uani 1 1 d . . .
C8 C 0.0519(6) 0.4696(6) -0.1834(4) 0.0301(15) Uani 1 1 d . . .
C9 C -0.1021(7) 0.2159(7) 0.0519(5) 0.047(2) Uani 1 1 d . . .
H9 H -0.1234 0.2766 0.0224 0.057 Uiso 1 1 calc R . .
C10 C -0.1721(7) 0.0951(7) 0.0422(6) 0.055(2) Uani 1 1 d . . .
H10 H -0.2471 0.0611 0.0070 0.066 Uiso 1 1 calc R . .
C11 C -0.1092(7) 0.0383(7) 0.0943(6) 0.051(2) Uani 1 1 d . . .
H11 H -0.1324 -0.0439 0.1023 0.061 Uiso 1 1 calc R . .
C12 C 0.3639(6) 0.2683(7) 0.1473(5) 0.0426(18) Uani 1 1 d . . .
H12 H 0.4208 0.3374 0.1325 0.051 Uiso 1 1 calc R . .
C13 C 0.3863(7) 0.1592(7) 0.1551(6) 0.047(2) Uani 1 1 d . . .
H13 H 0.4583 0.1411 0.1469 0.057 Uiso 1 1 calc R . .
C14 C 0.2814(7) 0.0831(6) 0.1775(5) 0.0428(19) Uani 1 1 d . . .
H14 H 0.2676 0.0023 0.1883 0.051 Uiso 1 1 calc R . .
C15 C 0.0797(8) 0.3342(8) 0.3772(6) 0.056(2) Uani 1 1 d . . .
H15 H 0.0888 0.4137 0.4000 0.067 Uiso 1 1 calc R . .
C16 C 0.0463(9) 0.2366(10) 0.4277(7) 0.074(3) Uani 1 1 d . . .
H16 H 0.0301 0.2376 0.4889 0.089 Uiso 1 1 calc R . .
C17 C 0.0421(8) 0.1398(8) 0.3703(6) 0.058(2) Uani 1 1 d . . .
H17 H 0.0217 0.0598 0.3842 0.070 Uiso 1 1 calc R . .
C18 C 0.0805(7) 0.1101(6) 0.2053(5) 0.0414(18) Uani 1 1 d . . .
H18 H 0.0609 0.0245 0.2162 0.050 Uiso 1 1 calc R . .
C19 C 0.7503(9) 0.1485(9) 0.6216(6) 0.067(3) Uani 1 1 d . . .
H19 H 0.7443 0.0993 0.6696 0.081 Uiso 1 1 calc R . .
C20 C 0.8426(9) 0.2520(10) 0.6200(7) 0.081(3) Uani 1 1 d . . .
H20 H 0.9094 0.2845 0.6644 0.098 Uiso 1 1 calc R . .
C21 C 0.8171(8) 0.2982(8) 0.5399(6) 0.060(2) Uani 1 1 d . . .
H21 H 0.8620 0.3697 0.5190 0.072 Uiso 1 1 calc R . .
C22 C 0.5718(9) -0.0648(9) 0.3016(7) 0.068(3) Uani 1 1 d . . .
H22 H 0.5355 -0.1482 0.2969 0.082 Uiso 1 1 calc R . .
C23 C 0.6411(10) -0.0036(10) 0.2355(7) 0.077(3) Uani 1 1 d . . .
H23 H 0.6577 -0.0375 0.1804 0.092 Uiso 1 1 calc R . .
C24 C 0.6779(8) 0.1127(9) 0.2683(6) 0.061(2) Uani 1 1 d . . .
H24 H 0.7271 0.1764 0.2411 0.073 Uiso 1 1 calc R . .
C25 C 0.3608(9) 0.2038(9) 0.4841(7) 0.076(3) Uani 1 1 d . . .
H25 H 0.2938 0.1672 0.5138 0.091 Uiso 1 1 calc R . .
C26 C 0.3812(11) 0.3153(11) 0.4473(9) 0.101(4) Uani 1 1 d . . .
H26 H 0.3295 0.3638 0.4459 0.122 Uiso 1 1 calc R . .
C27 C 0.4886(10) 0.3385(9) 0.4148(8) 0.076(3) Uani 1 1 d . . .
H27 H 0.5275 0.4077 0.3881 0.091 Uiso 1 1 calc R . .
C28 C 0.6451(7) 0.2263(7) 0.4118(5) 0.0463(19) Uani 1 1 d . . .
H28 H 0.6918 0.2967 0.3835 0.056 Uiso 1 1 calc R . .
Co1 Co 0.14422(8) 0.38433(8) 0.16651(6) 0.0306(2) Uani 1 1 d . . .
Co2 Co 0.5000 0.0000 0.5000 0.0464(4) Uani 1 2 d S . .
N1 N 0.1776(5) 0.4294(5) 0.0314(4) 0.0387(14) Uani 1 1 d . . .
N2 N 0.3386(6) 0.2205(6) -0.0838(5) 0.0525(18) Uani 1 1 d . . .
N3 N 0.4676(6) 0.4409(6) -0.2667(5) 0.0563(18) Uani 1 1 d . . .
N4 N 0.3369(6) 0.6766(6) -0.1320(5) 0.061(2) Uani 1 1 d . . .
N5 N -0.0503(6) 0.1714(5) -0.1646(5) 0.0503(17) Uani 1 1 d . . .
N6 N 0.1533(7) 0.1592(7) -0.3519(5) 0.064(2) Uani 1 1 d . . .
N7 N 0.1603(7) 0.5015(6) -0.3893(5) 0.061(2) Uani 1 1 d . . .
N8 N -0.0251(5) 0.5117(5) -0.1776(4) 0.0336(13) Uani 1 1 d . . .
N9 N -0.0025(5) 0.2332(5) 0.1077(4) 0.0390(14) Uani 1 1 d . . .
N10 N 0.2532(5) 0.2639(5) 0.1630(4) 0.0365(14) Uani 1 1 d . . .
N11 N 0.0972(6) 0.3015(5) 0.2928(4) 0.0417(15) Uani 1 1 d . . .
N12 N -0.0064(5) 0.1213(5) 0.1329(4) 0.0395(14) Uani 1 1 d . . .
N13 N 0.2022(5) 0.1474(5) 0.1808(4) 0.0372(14) Uani 1 1 d . . .
N14 N 0.0721(5) 0.1786(5) 0.2903(4) 0.0415(15) Uani 1 1 d . . .
N15 N 0.6710(6) 0.1258(6) 0.5482(5) 0.0545(18) Uani 1 1 d . . .
N16 N 0.5649(6) 0.0109(6) 0.3708(5) 0.0535(17) Uani 1 1 d . . .
N17 N 0.4511(6) 0.1585(6) 0.4704(5) 0.0566(18) Uani 1 1 d . . .
N18 N 0.7140(6) 0.2195(6) 0.4975(4) 0.0512(17) Uani 1 1 d . . .
N19 N 0.6298(6) 0.1201(6) 0.3489(4) 0.0505(17) Uani 1 1 d . . .
N20 N 0.5298(6) 0.2440(6) 0.4276(5) 0.0512(17) Uani 1 1 d . . .
O1 O 0.2792(4) 0.5283(4) 0.2338(4) 0.0466(13) Uani 1 1 d . . .
H1A H 0.3475 0.5138 0.2385 0.056 Uiso 1 1 d R . .
H1B H 0.2843 0.5908 0.2053 0.056 Uiso 1 1 d R . .
O2 O 0.4271(6) 0.8320(7) 0.0411(5) 0.093(2) Uani 1 1 d . . .
H2A H 0.3962 0.7888 -0.0095 0.112 Uiso 1 1 d R . .
H2B H 0.4954 0.8208 0.0570 0.112 Uiso 1 1 d R . .
O3 O 0.2839(6) 0.7476(6) 0.1747(5) 0.0774(19) Uani 1 1 d . . .
H3A H 0.3304 0.7687 0.1331 0.093 Uiso 1 1 d R . .
H3B H 0.2114 0.7453 0.1559 0.093 Uiso 1 1 d R . .
W1 W 0.19748(2) 0.38813(2) -0.192002(19) 0.02791(10) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.030(4) 0.028(4) 0.041(4) 0.013(3) 0.007(3) 0.013(3)
C2 0.037(4) 0.035(4) 0.039(4) 0.008(3) 0.010(3) 0.018(3)
C3 0.025(4) 0.038(4) 0.061(5) 0.007(4) 0.008(4) 0.007(3)
C4 0.031(4) 0.028(4) 0.060(5) 0.001(3) 0.012(4) 0.003(3)
C5 0.031(4) 0.026(4) 0.047(5) 0.003(3) 0.008(3) 0.010(3)
C6 0.040(4) 0.036(4) 0.041(5) -0.001(3) -0.001(4) 0.013(3)
C7 0.038(4) 0.044(4) 0.043(5) 0.015(4) 0.011(4) 0.016(3)
C8 0.032(4) 0.026(4) 0.033(4) 0.007(3) 0.004(3) 0.008(3)
C9 0.050(5) 0.053(5) 0.038(5) 0.006(4) 0.001(4) 0.014(4)
C10 0.037(5) 0.058(5) 0.056(5) -0.006(4) -0.010(4) 0.002(4)
C11 0.041(5) 0.035(4) 0.064(6) -0.003(4) 0.004(4) -0.005(4)
C12 0.029(4) 0.043(4) 0.053(5) 0.008(4) 0.008(4) 0.006(3)
C13 0.035(4) 0.049(5) 0.068(6) 0.008(4) 0.009(4) 0.027(4)
C14 0.052(5) 0.031(4) 0.052(5) 0.007(3) 0.007(4) 0.022(4)
C15 0.067(6) 0.065(6) 0.041(5) -0.001(4) 0.010(4) 0.029(5)
C16 0.087(8) 0.096(8) 0.052(6) 0.019(6) 0.028(5) 0.038(6)
C17 0.064(6) 0.069(6) 0.054(6) 0.031(5) 0.022(5) 0.028(5)
C18 0.042(4) 0.030(4) 0.053(5) 0.010(3) 0.006(4) 0.011(3)
C19 0.072(7) 0.079(7) 0.037(5) 0.019(5) -0.007(5) 0.001(5)
C20 0.066(7) 0.098(8) 0.055(6) 0.009(6) -0.013(5) -0.011(6)
C21 0.052(5) 0.056(5) 0.059(6) 0.002(4) 0.001(5) 0.001(4)
C22 0.077(7) 0.063(6) 0.066(7) -0.001(5) 0.003(5) 0.026(5)
C23 0.089(8) 0.079(7) 0.066(7) -0.002(6) 0.026(6) 0.030(6)
C24 0.064(6) 0.080(7) 0.049(5) 0.020(5) 0.026(5) 0.030(5)
C25 0.057(6) 0.081(7) 0.101(8) 0.027(6) 0.027(6) 0.030(5)
C26 0.086(9) 0.089(9) 0.151(12) 0.041(8) 0.021(8) 0.049(7)
C27 0.071(7) 0.059(6) 0.109(9) 0.036(6) 0.011(6) 0.031(5)
C28 0.050(5) 0.042(5) 0.043(5) 0.003(4) 0.003(4) 0.009(4)
Co1 0.0290(5) 0.0290(5) 0.0356(5) 0.0039(4) 0.0038(4) 0.0114(4)
Co2 0.0502(9) 0.0409(8) 0.0446(9) 0.0104(7) 0.0092(7) 0.0054(7)
N1 0.041(4) 0.036(3) 0.042(4) 0.006(3) 0.008(3) 0.015(3)
N2 0.057(4) 0.051(4) 0.059(4) 0.007(3) 0.005(4) 0.031(4)
N3 0.040(4) 0.065(5) 0.069(5) 0.020(4) 0.020(4) 0.018(3)
N4 0.043(4) 0.048(5) 0.088(6) 0.002(4) 0.010(4) 0.006(3)
N5 0.041(4) 0.034(4) 0.077(5) 0.009(3) 0.020(4) 0.007(3)
N6 0.070(5) 0.058(5) 0.061(5) -0.005(4) 0.010(4) 0.018(4)
N7 0.075(5) 0.062(5) 0.048(5) 0.011(4) 0.005(4) 0.021(4)
N8 0.027(3) 0.035(3) 0.042(4) 0.010(3) 0.005(3) 0.013(3)
N9 0.037(3) 0.031(3) 0.047(4) 0.004(3) -0.002(3) 0.008(3)
N10 0.035(3) 0.028(3) 0.049(4) 0.005(3) 0.007(3) 0.011(3)
N11 0.050(4) 0.041(4) 0.038(4) 0.005(3) 0.009(3) 0.019(3)
N12 0.035(3) 0.038(4) 0.046(4) 0.004(3) 0.006(3) 0.012(3)
N13 0.032(3) 0.034(3) 0.049(4) 0.011(3) 0.008(3) 0.012(3)
N14 0.041(4) 0.047(4) 0.043(4) 0.016(3) 0.013(3) 0.018(3)
N15 0.054(4) 0.055(4) 0.051(4) 0.016(3) 0.004(4) 0.008(3)
N16 0.064(5) 0.043(4) 0.051(4) 0.003(3) 0.013(4) 0.010(3)
N17 0.049(4) 0.055(4) 0.068(5) 0.019(4) 0.016(4) 0.012(4)
N18 0.057(4) 0.043(4) 0.047(4) 0.013(3) 0.000(3) 0.003(3)
N19 0.058(4) 0.048(4) 0.045(4) 0.011(3) 0.007(3) 0.012(3)
N20 0.056(4) 0.044(4) 0.053(4) 0.011(3) 0.015(4) 0.011(3)
O1 0.031(3) 0.035(3) 0.071(4) 0.002(3) -0.005(3) 0.009(2)
O2 0.065(5) 0.143(7) 0.079(5) -0.008(5) -0.003(4) 0.050(5)
O3 0.063(4) 0.084(5) 0.096(5) 0.024(4) 0.015(4) 0.034(4)
W1 0.02387(15) 0.02811(16) 0.03392(17) 0.00569(11) 0.00632(11) 0.00959(11)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.149(8) . ?
C1 W1 2.154(8) . ?
C2 N2 1.138(8) . ?
C2 W1 2.136(7) . ?
C3 N3 1.148(9) . ?
C3 W1 2.155(7) . ?
C4 N4 1.145(9) . ?
C4 W1 2.135(7) . ?
C5 N5 1.145(9) . ?
C5 W1 2.153(7) . ?
C6 N6 1.139(9) . ?
C6 W1 2.160(7) . ?
C7 N7 1.153(9) . ?
C7 W1 2.141(7) . ?
C8 N8 1.137(8) . ?
C8 W1 2.160(7) . ?
C9 N9 1.304(9) . ?
C9 C10 1.389(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.337(11) . ?
C10 H10 0.9300 . ?
C11 N12 1.341(9) . ?
C11 H11 0.9300 . ?
C12 N10 1.306(8) . ?
C12 C13 1.371(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.360(10) . ?
C13 H13 0.9300 . ?
C14 N13 1.338(8) . ?
C14 H14 0.9300 . ?
C15 N11 1.314(9) . ?
C15 C16 1.374(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.337(12) . ?
C16 H16 0.9300 . ?
C17 N14 1.320(9) . ?
C17 H17 0.9300 . ?
C18 N12 1.430(8) . ?
C18 N13 1.433(9) . ?
C18 N14 1.452(9) . ?
C18 H18 0.9800 . ?
C19 N15 1.304(9) . ?
C19 C20 1.359(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.364(12) . ?
C20 H20 0.9300 . ?
C21 N18 1.339(10) . ?
C21 H21 0.9300 . ?
C22 N16 1.313(10) . ?
C22 C23 1.409(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.328(12) . ?
C23 H23 0.9300 . ?
C24 N19 1.354(10) . ?
C24 H24 0.9300 . ?
C25 N17 1.319(10) . ?
C25 C26 1.399(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.330(14) . ?
C26 H26 0.9300 . ?
C27 N20 1.331(10) . ?
C27 H27 0.9300 . ?
C28 N19 1.440(9) . ?
C28 N18 1.441(9) . ?
C28 N20 1.441(10) . ?
C28 H28 0.9800 . ?
Co1 O1 2.043(5) . ?
Co1 N8 2.082(6) 2_565 ?
Co1 N1 2.117(6) . ?
Co1 N9 2.120(6) . ?
Co1 N10 2.132(5) . ?
Co1 N11 2.179(6) . ?
Co2 N16 2.090(7) 2_656 ?
Co2 N16 2.090(7) . ?
Co2 N15 2.114(7) 2_656 ?
Co2 N15 2.114(7) . ?
Co2 N17 2.130(7) 2_656 ?
Co2 N17 2.130(7) . ?
N8 Co1 2.082(6) 2_565 ?
N9 N12 1.361(7) . ?
N10 N13 1.362(7) . ?
N11 N14 1.365(8) . ?
N15 N18 1.357(8) . ?
N16 N19 1.348(9) . ?
N17 N20 1.367(9) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8500 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8499 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8502 . ?

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
N1 C1 W1 177.8(6) . . ?
N2 C2 W1 178.1(7) . . ?
N3 C3 W1 179.1(7) . . ?
N4 C4 W1 178.1(7) . . ?
N5 C5 W1 176.1(7) . . ?
N6 C6 W1 176.4(7) . . ?
N7 C7 W1 179.3(8) . . ?
N8 C8 W1 178.9(6) . . ?
N9 C9 C10 111.4(7) . . ?
N9 C9 H9 124.3 . . ?
C10 C9 H9 124.3 . . ?
C11 C10 C9 105.5(7) . . ?
C11 C10 H10 127.2 . . ?
C9 C10 H10 127.2 . . ?
C10 C11 N12 107.5(7) . . ?
C10 C11 H11 126.2 . . ?
N12 C11 H11 126.2 . . ?
N10 C12 C13 112.0(7) . . ?
N10 C12 H12 124.0 . . ?
C13 C12 H12 124.0 . . ?
C14 C13 C12 105.7(6) . . ?
C14 C13 H13 127.1 . . ?
C12 C13 H13 127.1 . . ?
N13 C14 C13 106.4(6) . . ?
N13 C14 H14 126.8 . . ?
C13 C14 H14 126.8 . . ?
N11 C15 C16 111.8(8) . . ?
N11 C15 H15 124.1 . . ?
C16 C15 H15 124.1 . . ?
C17 C16 C15 105.6(8) . . ?
C17 C16 H16 127.2 . . ?
C15 C16 H16 127.2 . . ?
N14 C17 C16 107.5(8) . . ?
N14 C17 H17 126.3 . . ?
C16 C17 H17 126.3 . . ?
N12 C18 N13 112.0(6) . . ?
N12 C18 N14 110.6(6) . . ?
N13 C18 N14 110.4(6) . . ?
N12 C18 H18 107.9 . . ?
N13 C18 H18 107.9 . . ?
N14 C18 H18 107.9 . . ?
N15 C19 C20 112.6(8) . . ?
N15 C19 H19 123.7 . . ?
C20 C19 H19 123.7 . . ?
C19 C20 C21 105.7(8) . . ?
C19 C20 H20 127.1 . . ?
C21 C20 H20 127.1 . . ?
N18 C21 C20 105.9(8) . . ?
N18 C21 H21 127.0 . . ?
C20 C21 H21 127.0 . . ?
N16 C22 C23 111.4(9) . . ?
N16 C22 H22 124.3 . . ?
C23 C22 H22 124.3 . . ?
C24 C23 C22 105.7(9) . . ?
C24 C23 H23 127.1 . . ?
C22 C23 H23 127.1 . . ?
C23 C24 N19 106.5(8) . . ?
C23 C24 H24 126.8 . . ?
N19 C24 H24 126.8 . . ?
N17 C25 C26 109.7(9) . . ?
N17 C25 H25 125.1 . . ?
C26 C25 H25 125.1 . . ?
C27 C26 C25 106.8(10) . . ?
C27 C26 H26 126.6 . . ?
C25 C26 H26 126.6 . . ?
C26 C27 N20 107.1(10) . . ?
C26 C27 H27 126.5 . . ?
N20 C27 H27 126.5 . . ?
N19 C28 N18 110.5(6) . . ?
N19 C28 N20 111.6(6) . . ?
N18 C28 N20 111.1(7) . . ?
N19 C28 H28 107.8 . . ?
N18 C28 H28 107.8 . . ?
N20 C28 H28 107.8 . . ?
O1 Co1 N8 88.2(2) . 2_565 ?
O1 Co1 N1 95.9(2) . . ?
N8 Co1 N1 93.1(2) 2_565 . ?
O1 Co1 N9 175.0(2) . . ?
N8 Co1 N9 90.1(2) 2_565 . ?
N1 Co1 N9 88.8(2) . . ?
O1 Co1 N10 95.2(2) . . ?
N8 Co1 N10 173.8(2) 2_565 . ?
N1 Co1 N10 91.8(2) . . ?
N9 Co1 N10 86.2(2) . . ?
O1 Co1 N11 93.9(2) . . ?
N8 Co1 N11 92.6(2) 2_565 . ?
N1 Co1 N11 168.8(2) . . ?
N9 Co1 N11 81.5(2) . . ?
N10 Co1 N11 81.9(2) . . ?
N16 Co2 N16 180.000(1) 2_656 . ?
N16 Co2 N15 84.5(3) 2_656 2_656 ?
N16 Co2 N15 95.5(3) . 2_656 ?
N16 Co2 N15 95.5(3) 2_656 . ?
N16 Co2 N15 84.5(3) . . ?
N15 Co2 N15 180.0 2_656 . ?
N16 Co2 N17 84.4(3) 2_656 2_656 ?
N16 Co2 N17 95.6(3) . 2_656 ?
N15 Co2 N17 83.5(3) 2_656 2_656 ?
N15 Co2 N17 96.5(3) . 2_656 ?
N16 Co2 N17 95.6(3) 2_656 . ?
N16 Co2 N17 84.4(3) . . ?
N15 Co2 N17 96.5(3) 2_656 . ?
N15 Co2 N17 83.5(3) . . ?
N17 Co2 N17 180.0(4) 2_656 . ?
C1 N1 Co1 159.9(5) . . ?
C8 N8 Co1 170.7(5) . 2_565 ?
C9 N9 N12 104.8(6) . . ?
C9 N9 Co1 136.3(5) . . ?
N12 N9 Co1 118.8(4) . . ?
C12 N10 N13 104.4(5) . . ?
C12 N10 Co1 137.5(5) . . ?
N13 N10 Co1 118.1(4) . . ?
C15 N11 N14 103.5(6) . . ?
C15 N11 Co1 138.7(6) . . ?
N14 N11 Co1 117.7(4) . . ?
C11 N12 N9 110.7(6) . . ?
C11 N12 C18 128.7(6) . . ?
N9 N12 C18 119.4(6) . . ?
C14 N13 N10 111.4(6) . . ?
C14 N13 C18 128.3(6) . . ?
N10 N13 C18 120.1(5) . . ?
C17 N14 N11 111.7(7) . . ?
C17 N14 C18 129.4(7) . . ?
N11 N14 C18 118.9(6) . . ?
C19 N15 N18 104.1(7) . . ?
C19 N15 Co2 137.8(6) . . ?
N18 N15 Co2 117.8(5) . . ?
C22 N16 N19 103.8(8) . . ?
C22 N16 Co2 137.2(7) . . ?
N19 N16 Co2 118.6(5) . . ?
C25 N17 N20 104.8(7) . . ?
C25 N17 Co2 137.2(6) . . ?
N20 N17 Co2 118.1(5) . . ?
C21 N18 N15 111.7(7) . . ?
C21 N18 C28 129.0(7) . . ?
N15 N18 C28 119.3(6) . . ?
N16 N19 C24 112.6(7) . . ?
N16 N19 C28 119.3(7) . . ?
C24 N19 C28 128.0(7) . . ?
C27 N20 N17 111.5(8) . . ?
C27 N20 C28 130.1(8) . . ?
N17 N20 C28 118.1(6) . . ?
Co1 O1 H1A 111.6 . . ?
Co1 O1 H1B 109.8 . . ?
H1A O1 H1B 109.9 . . ?
H2A O2 H2B 108.2 . . ?
H3A O3 H3B 110.7 . . ?
C4 W1 C2 110.3(3) . . ?
C4 W1 C7 79.8(3) . . ?
C2 W1 C7 144.3(3) . . ?
C4 W1 C5 142.1(3) . . ?
C2 W1 C5 82.4(3) . . ?
C7 W1 C5 111.2(3) . . ?
C4 W1 C1 74.1(3) . . ?
C2 W1 C1 71.5(2) . . ?
C7 W1 C1 142.5(3) . . ?
C5 W1 C1 76.9(3) . . ?
C4 W1 C3 73.9(3) . . ?
C2 W1 C3 73.6(3) . . ?
C7 W1 C3 76.9(3) . . ?
C5 W1 C3 143.0(3) . . ?
C1 W1 C3 119.5(3) . . ?
C4 W1 C6 144.9(3) . . ?
C2 W1 C6 78.4(3) . . ?
C7 W1 C6 75.5(3) . . ?
C5 W1 C6 71.3(3) . . ?
C1 W1 C6 138.5(3) . . ?
C3 W1 C6 76.5(3) . . ?
C4 W1 C8 76.3(3) . . ?
C2 W1 C8 142.2(3) . . ?
C7 W1 C8 72.8(3) . . ?
C5 W1 C8 73.1(2) . . ?
C1 W1 C8 75.1(2) . . ?
C3 W1 C8 140.6(3) . . ?
C6 W1 C8 118.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         2.115
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.145

# Attachment 'Mn1.cif'

data_Mn
_database_code_depnum_ccdc_archive 'CCDC 752603'
#TrackingRef 'Mn1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H24 Mn2 N28 O2 W2, C20 H20 Mn N12, 4(H2 O)'
_chemical_formula_sum            'C56 H52 Mn3 N40 O6 W2'
_chemical_formula_weight         1913.88

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6516(13)
_cell_length_b                   11.6985(13)
_cell_length_c                   14.6004(16)
_cell_angle_alpha                94.2230(10)
_cell_angle_beta                 95.5230(10)
_cell_angle_gamma                106.7230(10)
_cell_volume                     1886.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             939.0
_exptl_absorpt_coefficient_mu    3.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13162
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6646
_reflns_number_gt                5578
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+10.5819P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6558
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1941(5) 0.4199(5) -0.0484(5) 0.0245(14) Uani 1 1 d . . .
C2 C 0.2934(5) 0.2746(5) -0.1220(4) 0.0234(13) Uani 1 1 d . . .
C3 C 0.3760(5) 0.4147(5) -0.2456(4) 0.0252(14) Uani 1 1 d . . .
C4 C 0.2968(5) 0.5719(5) -0.1594(4) 0.0235(13) Uani 1 1 d . . .
C5 C 0.0437(5) 0.2444(5) -0.1718(4) 0.0244(14) Uani 1 1 d . . .
C6 C 0.1740(5) 0.2335(6) -0.2997(4) 0.0269(14) Uani 1 1 d . . .
C7 C 0.1782(6) 0.4547(5) -0.3260(5) 0.0275(14) Uani 1 1 d . . .
C8 C 0.0577(5) 0.4641(5) -0.1884(4) 0.0212(13) Uani 1 1 d . . .
C9 C -0.1059(5) 0.2164(6) 0.0537(4) 0.0312(15) Uani 1 1 d . . .
H9 H -0.1283 0.2787 0.0255 0.037 Uiso 1 1 calc R . .
C10 C -0.1771(6) 0.0968(6) 0.0425(5) 0.0345(16) Uani 1 1 d . . .
H10 H -0.2538 0.0631 0.0068 0.041 Uiso 1 1 calc R . .
C11 C -0.1122(5) 0.0392(6) 0.0939(5) 0.0344(16) Uani 1 1 d . . .
H11 H -0.1359 -0.0439 0.1018 0.041 Uiso 1 1 calc R . .
C12 C 0.3678(5) 0.2651(5) 0.1524(5) 0.0278(15) Uani 1 1 d . . .
H12 H 0.4286 0.3348 0.1411 0.033 Uiso 1 1 calc R . .
C13 C 0.3837(6) 0.1532(6) 0.1569(5) 0.0329(16) Uani 1 1 d . . .
H13 H 0.4550 0.1318 0.1482 0.039 Uiso 1 1 calc R . .
C14 C 0.2780(6) 0.0802(5) 0.1760(5) 0.0300(15) Uani 1 1 d . . .
H14 H 0.2608 -0.0026 0.1843 0.036 Uiso 1 1 calc R . .
C15 C 0.0819(6) 0.3263(6) 0.3859(5) 0.0370(17) Uani 1 1 d . . .
H15 H 0.0948 0.4062 0.4125 0.044 Uiso 1 1 calc R . .
C16 C 0.0447(7) 0.2258(7) 0.4324(5) 0.0465(19) Uani 1 1 d . . .
H16 H 0.0268 0.2236 0.4945 0.056 Uiso 1 1 calc R . .
C17 C 0.0392(6) 0.1311(6) 0.3707(5) 0.0373(17) Uani 1 1 d . . .
H17 H 0.0162 0.0489 0.3815 0.045 Uiso 1 1 calc R . .
C18 C 0.0795(6) 0.1103(5) 0.2057(5) 0.0279(15) Uani 1 1 d . . .
H18 H 0.0595 0.0233 0.2153 0.033 Uiso 1 1 calc R . .
C19 C 0.7549(7) 0.1472(7) 0.6204(5) 0.046(2) Uani 1 1 d . . .
H19 H 0.7508 0.0962 0.6684 0.056 Uiso 1 1 calc R . .
C20 C 0.8463(8) 0.2509(7) 0.6190(5) 0.052(2) Uani 1 1 d . . .
H20 H 0.9144 0.2835 0.6645 0.062 Uiso 1 1 calc R . .
C21 C 0.8212(6) 0.2982(6) 0.5406(5) 0.0375(17) Uani 1 1 d . . .
H21 H 0.8679 0.3700 0.5196 0.045 Uiso 1 1 calc R . .
C22 C 0.5673(7) -0.0597(7) 0.2964(5) 0.0447(19) Uani 1 1 d . . .
H22 H 0.5289 -0.1438 0.2903 0.054 Uiso 1 1 calc R . .
C23 C 0.6363(7) -0.0009(7) 0.2328(5) 0.047(2) Uani 1 1 d . . .
H23 H 0.6531 -0.0355 0.1766 0.057 Uiso 1 1 calc R . .
C24 C 0.6754(7) 0.1172(7) 0.2671(5) 0.0402(18) Uani 1 1 d . . .
H24 H 0.7262 0.1813 0.2399 0.048 Uiso 1 1 calc R . .
C25 C 0.3645(7) 0.2167(7) 0.4818(6) 0.051(2) Uani 1 1 d . . .
H25 H 0.2953 0.1810 0.5108 0.061 Uiso 1 1 calc R . .
C26 C 0.3865(7) 0.3274(8) 0.4454(7) 0.059(2) Uani 1 1 d . . .
H26 H 0.3359 0.3781 0.4433 0.071 Uiso 1 1 calc R . .
C27 C 0.4965(7) 0.3468(6) 0.4136(6) 0.0451(19) Uani 1 1 d . . .
H27 H 0.5394 0.4156 0.3868 0.054 Uiso 1 1 calc R . .
C28 C 0.6461(6) 0.2317(5) 0.4119(4) 0.0291(15) Uani 1 1 d . . .
H28 H 0.6941 0.3028 0.3838 0.035 Uiso 1 1 calc R . .
Mn1 Mn 0.15058(8) 0.39593(7) 0.17055(6) 0.0209(2) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.0000 0.5000 0.0208(3) Uani 1 2 d S . .
N1 N 0.1856(5) 0.4363(5) 0.0290(4) 0.0291(12) Uani 1 1 d . . .
N2 N 0.3447(5) 0.2179(5) -0.0828(4) 0.0353(13) Uani 1 1 d . . .
N3 N 0.4709(5) 0.4317(5) -0.2695(4) 0.0390(14) Uani 1 1 d . . .
N4 N 0.3418(5) 0.6727(5) -0.1380(4) 0.0388(14) Uani 1 1 d . . .
N5 N -0.0433(5) 0.1725(4) -0.1627(4) 0.0332(13) Uani 1 1 d . . .
N6 N 0.1557(5) 0.1527(5) -0.3541(4) 0.0381(14) Uani 1 1 d . . .
N7 N 0.1670(6) 0.4951(5) -0.3949(4) 0.0416(15) Uani 1 1 d . . .
N8 N -0.0190(4) 0.5059(4) -0.1841(4) 0.0268(12) Uani 1 1 d . . .
N9 N -0.0039(4) 0.2331(4) 0.1078(4) 0.0260(12) Uani 1 1 d . . .
N10 N 0.2558(4) 0.2623(4) 0.1662(4) 0.0256(12) Uani 1 1 d . . .
N11 N 0.0977(5) 0.2968(4) 0.2986(4) 0.0331(13) Uani 1 1 d . . .
N12 N -0.0075(4) 0.1219(4) 0.1320(4) 0.0261(12) Uani 1 1 d . . .
N13 N 0.2013(4) 0.1471(4) 0.1811(4) 0.0248(12) Uani 1 1 d . . .
N14 N 0.0722(5) 0.1747(4) 0.2914(4) 0.0281(12) Uani 1 1 d . . .
N15 N 0.6732(6) 0.1262(5) 0.5472(4) 0.0415(15) Uani 1 1 d . . .
N16 N 0.5610(5) 0.0157(5) 0.3675(4) 0.0387(14) Uani 1 1 d . . .
N17 N 0.4515(5) 0.1684(5) 0.4707(4) 0.0398(15) Uani 1 1 d . . .
N18 N 0.7146(5) 0.2213(5) 0.4979(4) 0.0315(13) Uani 1 1 d . . .
N19 N 0.6278(5) 0.1254(5) 0.3477(4) 0.0305(13) Uani 1 1 d . . .
N20 N 0.5317(5) 0.2492(5) 0.4277(4) 0.0338(13) Uani 1 1 d . . .
O1 O 0.2844(4) 0.5469(4) 0.2454(3) 0.0347(11) Uani 1 1 d . . .
H1A H 0.3527 0.5324 0.2501 0.042 Uiso 1 1 d R . .
H1B H 0.2895 0.6094 0.2170 0.042 Uiso 1 1 d R . .
O2 O 0.4209(4) 0.8245(4) 0.0385(4) 0.0476(13) Uani 1 1 d . . .
H2A H 0.3900 0.7813 -0.0121 0.057 Uiso 1 1 d R . .
H2B H 0.4891 0.8133 0.0544 0.057 Uiso 1 1 d R . .
O3 O 0.2802(4) 0.7569(4) 0.1764(3) 0.0436(12) Uani 1 1 d . . .
H3A H 0.3267 0.7780 0.1348 0.052 Uiso 1 1 d R . .
H3B H 0.2077 0.7546 0.1575 0.052 Uiso 1 1 d R . .
W1 W 0.20279(2) 0.38402(2) -0.195178(17) 0.01901(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.017(3) 0.024(3) 0.032(4) 0.009(3) -0.004(3) 0.007(2)
C2 0.015(3) 0.030(3) 0.026(4) 0.005(3) -0.004(3) 0.009(3)
C3 0.010(3) 0.030(3) 0.038(4) 0.008(3) 0.000(3) 0.010(2)
C4 0.023(3) 0.031(4) 0.018(3) 0.007(3) 0.004(3) 0.008(3)
C5 0.024(3) 0.023(3) 0.027(4) 0.002(3) -0.002(3) 0.010(3)
C6 0.018(3) 0.035(4) 0.027(4) 0.005(3) 0.000(3) 0.007(3)
C7 0.031(4) 0.023(3) 0.029(4) -0.001(3) 0.010(3) 0.009(3)
C8 0.013(3) 0.023(3) 0.026(4) 0.005(3) -0.003(2) 0.004(2)
C9 0.027(3) 0.039(4) 0.028(4) 0.008(3) -0.003(3) 0.011(3)
C10 0.024(3) 0.043(4) 0.032(4) 0.002(3) -0.012(3) 0.006(3)
C11 0.023(3) 0.028(3) 0.045(4) -0.002(3) -0.003(3) 0.000(3)
C12 0.019(3) 0.026(3) 0.039(4) 0.006(3) 0.001(3) 0.006(3)
C13 0.032(4) 0.031(4) 0.041(4) 0.004(3) 0.011(3) 0.015(3)
C14 0.036(4) 0.021(3) 0.037(4) 0.006(3) 0.002(3) 0.015(3)
C15 0.048(4) 0.041(4) 0.025(4) 0.002(3) 0.007(3) 0.018(3)
C16 0.057(5) 0.068(5) 0.025(4) 0.018(4) 0.012(4) 0.028(4)
C17 0.039(4) 0.040(4) 0.040(4) 0.019(3) 0.011(3) 0.015(3)
C18 0.033(4) 0.015(3) 0.036(4) 0.004(3) 0.008(3) 0.006(3)
C19 0.066(5) 0.042(4) 0.026(4) 0.009(3) 0.002(4) 0.009(4)
C20 0.066(5) 0.050(5) 0.025(4) 0.002(4) 0.000(4) -0.002(4)
C21 0.036(4) 0.036(4) 0.032(4) -0.003(3) 0.003(3) -0.001(3)
C22 0.050(5) 0.037(4) 0.042(5) -0.009(4) -0.004(4) 0.013(4)
C23 0.057(5) 0.056(5) 0.033(4) -0.004(4) 0.009(4) 0.024(4)
C24 0.045(4) 0.051(5) 0.034(4) 0.014(4) 0.010(3) 0.024(4)
C25 0.041(4) 0.056(5) 0.054(5) 0.006(4) 0.016(4) 0.009(4)
C26 0.034(4) 0.062(6) 0.088(7) 0.007(5) -0.005(4) 0.028(4)
C27 0.045(5) 0.036(4) 0.057(5) 0.010(4) 0.006(4) 0.014(3)
C28 0.037(4) 0.021(3) 0.030(4) 0.011(3) 0.007(3) 0.005(3)
Mn1 0.0221(5) 0.0198(4) 0.0223(5) 0.0042(4) 0.0031(4) 0.0081(4)
Mn2 0.0262(7) 0.0169(6) 0.0156(7) 0.0059(5) 0.0055(5) -0.0015(5)
N1 0.033(3) 0.035(3) 0.020(3) 0.004(2) -0.001(2) 0.014(2)
N2 0.042(3) 0.033(3) 0.031(3) 0.000(3) -0.002(3) 0.013(3)
N3 0.029(3) 0.045(3) 0.045(4) 0.010(3) 0.011(3) 0.009(3)
N4 0.040(3) 0.025(3) 0.047(4) 0.001(3) 0.008(3) 0.002(3)
N5 0.034(3) 0.021(3) 0.044(4) 0.004(2) 0.015(3) 0.005(3)
N6 0.045(4) 0.039(3) 0.030(3) 0.001(3) 0.002(3) 0.014(3)
N7 0.054(4) 0.040(3) 0.032(4) 0.016(3) 0.005(3) 0.013(3)
N8 0.017(3) 0.028(3) 0.035(3) 0.007(2) 0.000(2) 0.007(2)
N9 0.023(3) 0.030(3) 0.026(3) 0.008(2) -0.001(2) 0.009(2)
N10 0.022(3) 0.020(3) 0.037(3) 0.009(2) 0.003(2) 0.008(2)
N11 0.048(3) 0.025(3) 0.027(3) 0.006(2) 0.014(3) 0.010(3)
N12 0.027(3) 0.017(2) 0.033(3) 0.005(2) 0.003(2) 0.003(2)
N13 0.027(3) 0.016(2) 0.033(3) 0.007(2) 0.009(2) 0.008(2)
N14 0.035(3) 0.028(3) 0.024(3) 0.011(2) 0.010(2) 0.008(2)
N15 0.064(4) 0.030(3) 0.026(3) 0.011(3) 0.008(3) 0.005(3)
N16 0.042(3) 0.031(3) 0.037(4) 0.001(3) -0.002(3) 0.005(3)
N17 0.036(3) 0.039(3) 0.043(4) 0.011(3) 0.016(3) 0.005(3)
N18 0.040(3) 0.029(3) 0.026(3) 0.006(2) 0.004(3) 0.008(2)
N19 0.038(3) 0.031(3) 0.022(3) 0.005(2) 0.004(2) 0.009(2)
N20 0.044(3) 0.028(3) 0.028(3) 0.008(2) 0.011(3) 0.006(3)
O1 0.029(2) 0.028(2) 0.045(3) 0.001(2) 0.001(2) 0.008(2)
O2 0.040(3) 0.059(3) 0.044(3) -0.004(3) 0.005(2) 0.017(3)
O3 0.034(3) 0.049(3) 0.050(3) 0.009(2) 0.006(2) 0.013(2)
W1 0.01870(13) 0.01869(12) 0.02028(14) 0.00401(9) 0.00339(9) 0.00576(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.150(8) . ?
C1 W1 2.171(7) . ?
C2 N2 1.159(8) . ?
C2 W1 2.158(6) . ?
C3 N3 1.159(7) . ?
C3 W1 2.157(6) . ?
C4 N4 1.149(7) . ?
C4 W1 2.154(6) . ?
C5 N5 1.143(7) . ?
C5 W1 2.163(6) . ?
C6 N6 1.145(8) . ?
C6 W1 2.169(7) . ?
C7 N7 1.155(8) . ?
C7 W1 2.162(7) . ?
C8 N8 1.139(7) . ?
C8 W1 2.162(6) . ?
C9 N9 1.318(8) . ?
C9 C10 1.394(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.359(9) . ?
C10 H10 0.9500 . ?
C11 N12 1.359(7) . ?
C11 H11 0.9500 . ?
C12 N10 1.331(7) . ?
C12 C13 1.380(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.350(9) . ?
C13 H13 0.9500 . ?
C14 N13 1.351(7) . ?
C14 H14 0.9500 . ?
C15 N11 1.339(8) . ?
C15 C16 1.383(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.359(10) . ?
C16 H16 0.9500 . ?
C17 N14 1.345(8) . ?
C17 H17 0.9500 . ?
C18 N14 1.434(8) . ?
C18 N13 1.448(7) . ?
C18 N12 1.448(8) . ?
C18 H18 1.0000 . ?
C19 N15 1.319(9) . ?
C19 C20 1.368(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.350(10) . ?
C20 H20 0.9500 . ?
C21 N18 1.366(8) . ?
C21 H21 0.9500 . ?
C22 N16 1.334(9) . ?
C22 C23 1.378(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.364(10) . ?
C23 H23 0.9500 . ?
C24 N19 1.356(8) . ?
C24 H24 0.9500 . ?
C25 N17 1.311(9) . ?
C25 C26 1.400(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.368(10) . ?
C26 H26 0.9500 . ?
C27 N20 1.343(9) . ?
C27 H27 0.9500 . ?
C28 N19 1.452(8) . ?
C28 N20 1.443(8) . ?
C28 N18 1.454(8) . ?
C28 H28 1.0000 . ?
Mn1 O1 2.133(4) . ?
Mn1 N8 2.179(5) 2_565 ?
Mn1 N1 2.204(6) . ?
Mn1 N10 2.249(5) . ?
Mn1 N9 2.271(5) . ?
Mn1 N11 2.313(5) . ?
Mn2 N16 2.127(6) . ?
Mn2 N16 2.127(6) 2_656 ?
Mn2 N15 2.144(6) 2_656 ?
Mn2 N15 2.144(6) . ?
Mn2 N17 2.259(6) 2_656 ?
Mn2 N17 2.259(6) . ?
N8 Mn1 2.179(5) 2_565 ?
N9 N12 1.363(7) . ?
N10 N13 1.358(6) . ?
N11 N14 1.367(7) . ?
N15 N18 1.365(7) . ?
N16 N19 1.363(7) . ?
N17 N20 1.361(7) . ?
O1 H1A 0.8572 . ?
O1 H1B 0.8576 . ?
O2 H2A 0.8492 . ?
O2 H2B 0.8558 . ?
O3 H3A 0.8562 . ?
O3 H3B 0.8553 . ?

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
N1 C1 W1 177.7(5) . . ?
N2 C2 W1 178.4(5) . . ?
N3 C3 W1 177.6(6) . . ?
N4 C4 W1 176.4(5) . . ?
N5 C5 W1 176.8(6) . . ?
N6 C6 W1 178.1(6) . . ?
N7 C7 W1 178.4(6) . . ?
N8 C8 W1 179.4(6) . . ?
N9 C9 C10 112.4(6) . . ?
N9 C9 H9 123.8 . . ?
C10 C9 H9 123.8 . . ?
C11 C10 C9 104.6(5) . . ?
C11 C10 H10 127.7 . . ?
C9 C10 H10 127.7 . . ?
N12 C11 C10 107.6(6) . . ?
N12 C11 H11 126.2 . . ?
C10 C11 H11 126.2 . . ?
N10 C12 C13 110.8(5) . . ?
N10 C12 H12 124.6 . . ?
C13 C12 H12 124.6 . . ?
C14 C13 C12 106.3(6) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 H13 126.8 . . ?
N13 C14 C13 107.0(5) . . ?
N13 C14 H14 126.5 . . ?
C13 C14 H14 126.5 . . ?
N11 C15 C16 111.5(6) . . ?
N11 C15 H15 124.2 . . ?
C16 C15 H15 124.2 . . ?
C17 C16 C15 105.5(6) . . ?
C17 C16 H16 127.3 . . ?
C15 C16 H16 127.3 . . ?
N14 C17 C16 107.6(6) . . ?
N14 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
N14 C18 N13 110.8(5) . . ?
N14 C18 N12 111.9(5) . . ?
N13 C18 N12 111.6(5) . . ?
N14 C18 H18 107.4 . . ?
N13 C18 H18 107.4 . . ?
N12 C18 H18 107.4 . . ?
N15 C19 C20 112.2(7) . . ?
N15 C19 H19 123.9 . . ?
C20 C19 H19 123.9 . . ?
C21 C20 C19 106.8(7) . . ?
C21 C20 H20 126.6 . . ?
C19 C20 H20 126.6 . . ?
C20 C21 N18 105.6(6) . . ?
C20 C21 H21 127.2 . . ?
N18 C21 H21 127.2 . . ?
N16 C22 C23 111.9(7) . . ?
N16 C22 H22 124.1 . . ?
C23 C22 H22 124.1 . . ?
C24 C23 C22 105.9(7) . . ?
C24 C23 H23 127.1 . . ?
C22 C23 H23 127.1 . . ?
C23 C24 N19 106.6(6) . . ?
C23 C24 H24 126.7 . . ?
N19 C24 H24 126.7 . . ?
N17 C25 C26 111.5(7) . . ?
N17 C25 H25 124.3 . . ?
C26 C25 H25 124.3 . . ?
C27 C26 C25 105.3(7) . . ?
C27 C26 H26 127.3 . . ?
C25 C26 H26 127.3 . . ?
N20 C27 C26 106.2(7) . . ?
N20 C27 H27 126.9 . . ?
C26 C27 H27 126.9 . . ?
N19 C28 N20 110.4(5) . . ?
N19 C28 N18 109.8(5) . . ?
N20 C28 N18 111.3(5) . . ?
N19 C28 H28 108.4 . . ?
N20 C28 H28 108.4 . . ?
N18 C28 H28 108.4 . . ?
O1 Mn1 N8 88.38(18) . 2_565 ?
O1 Mn1 N1 98.69(18) . . ?
N8 Mn1 N1 96.7(2) 2_565 . ?
O1 Mn1 N10 99.92(17) . . ?
N8 Mn1 N10 167.78(18) 2_565 . ?
N1 Mn1 N10 90.89(19) . . ?
O1 Mn1 N9 172.55(18) . . ?
N8 Mn1 N9 88.26(18) 2_565 . ?
N1 Mn1 N9 88.30(19) . . ?
N10 Mn1 N9 82.42(18) . . ?
O1 Mn1 N11 95.80(19) . . ?
N8 Mn1 N11 92.0(2) 2_565 . ?
N1 Mn1 N11 163.23(19) . . ?
N10 Mn1 N11 78.30(19) . . ?
N9 Mn1 N11 77.68(19) . . ?
N16 Mn2 N16 180.000(1) . 2_656 ?
N16 Mn2 N15 96.2(2) . 2_656 ?
N16 Mn2 N15 83.8(2) 2_656 2_656 ?
N16 Mn2 N15 83.8(2) . . ?
N16 Mn2 N15 96.2(2) 2_656 . ?
N15 Mn2 N15 180.000(1) 2_656 . ?
N16 Mn2 N17 97.5(2) . 2_656 ?
N16 Mn2 N17 82.5(2) 2_656 2_656 ?
N15 Mn2 N17 82.4(2) 2_656 2_656 ?
N15 Mn2 N17 97.6(2) . 2_656 ?
N16 Mn2 N17 82.5(2) . . ?
N16 Mn2 N17 97.5(2) 2_656 . ?
N15 Mn2 N17 97.6(2) 2_656 . ?
N15 Mn2 N17 82.4(2) . . ?
N17 Mn2 N17 180.000(1) 2_656 . ?
C1 N1 Mn1 159.1(5) . . ?
C8 N8 Mn1 173.8(5) . 2_565 ?
C9 N9 N12 104.6(5) . . ?
C9 N9 Mn1 135.0(4) . . ?
N12 N9 Mn1 120.1(4) . . ?
C12 N10 N13 105.0(5) . . ?
C12 N10 Mn1 135.8(4) . . ?
N13 N10 Mn1 119.2(4) . . ?
C15 N11 N14 104.2(5) . . ?
C15 N11 Mn1 137.0(4) . . ?
N14 N11 Mn1 118.8(4) . . ?
C11 N12 N9 110.8(5) . . ?
C11 N12 C18 128.3(5) . . ?
N9 N12 C18 119.4(5) . . ?
C14 N13 N10 110.9(5) . . ?
C14 N13 C18 127.5(5) . . ?
N10 N13 C18 121.4(5) . . ?
C17 N14 N11 111.2(5) . . ?
C17 N14 C18 128.7(5) . . ?
N11 N14 C18 120.0(5) . . ?
C19 N15 N18 103.9(6) . . ?
C19 N15 Mn2 137.2(5) . . ?
N18 N15 Mn2 118.6(4) . . ?
C22 N16 N19 104.1(6) . . ?
C22 N16 Mn2 136.2(5) . . ?
N19 N16 Mn2 118.8(4) . . ?
C25 N17 N20 104.7(6) . . ?
C25 N17 Mn2 139.3(5) . . ?
N20 N17 Mn2 116.0(4) . . ?
N15 N18 C21 111.5(6) . . ?
N15 N18 C28 120.4(5) . . ?
C21 N18 C28 128.1(5) . . ?
N16 N19 C24 111.6(5) . . ?
N16 N19 C28 120.6(5) . . ?
C24 N19 C28 127.8(6) . . ?
C27 N20 N17 112.2(6) . . ?
C27 N20 C28 126.8(5) . . ?
N17 N20 C28 120.6(5) . . ?
Mn1 O1 H1A 109.1 . . ?
Mn1 O1 H1B 109.9 . . ?
H1A O1 H1B 109.7 . . ?
H2A O2 H2B 107.9 . . ?
H3A O3 H3B 111.2 . . ?
C4 W1 C3 73.7(2) . . ?
C4 W1 C2 110.8(2) . . ?
C3 W1 C2 73.9(2) . . ?
C4 W1 C7 78.6(2) . . ?
C3 W1 C7 76.1(2) . . ?
C2 W1 C7 144.1(2) . . ?
C4 W1 C8 76.9(2) . . ?
C3 W1 C8 140.7(2) . . ?
C2 W1 C8 142.2(2) . . ?
C7 W1 C8 73.0(2) . . ?
C4 W1 C5 142.4(2) . . ?
C3 W1 C5 143.1(2) . . ?
C2 W1 C5 82.3(2) . . ?
C7 W1 C5 111.9(2) . . ?
C8 W1 C5 72.5(2) . . ?
C4 W1 C1 74.1(2) . . ?
C3 W1 C1 119.7(2) . . ?
C2 W1 C1 72.1(2) . . ?
C7 W1 C1 141.8(2) . . ?
C8 W1 C1 75.1(2) . . ?
C5 W1 C1 77.2(2) . . ?
C4 W1 C6 143.9(2) . . ?
C3 W1 C6 76.6(2) . . ?
C2 W1 C6 79.4(2) . . ?
C7 W1 C6 74.8(2) . . ?
C8 W1 C6 116.9(2) . . ?
C5 W1 C6 71.6(2) . . ?
C1 W1 C6 140.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.143