# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co
_database_code_depnum_ccdc_archive 'CCDC 1035487'
_audit_update_record             
;
2014-11-23 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H24 B Co2 N12 O44 W12'
_chemical_formula_sum            'C30 H45 B Co2 N12 O50 W12'
_chemical_formula_weight         3708.65

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'
B B 0.0013 0.0007 '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                   11.730(5)
_cell_length_b                   12.698(5)
_cell_length_c                   13.453(5)
_cell_angle_alpha                70.126(5)
_cell_angle_beta                 67.298(5)
_cell_angle_gamma                64.847(5)
_cell_volume                     1635.7(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9789
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    21.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_T_max  0.002
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9789
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5728
_reflns_number_gt                5082
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction,2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
During the refinement, the non-H atoms W, B, Co, C, N and O were 
refined anisotropically. Since most O atoms on the polyanion and lattice 
water molecules as well as some C and N atoms exhibit obvious ADP and
NPD problems with the anisotropic parameters, they are just refined 
isotropically. But this treatment didn't influence the precise of the 
polyanion structure and the final R values.
The 'omit 0 50' command was used to omit the weak reflections above 50
degree.
The restraint command 'isor' was employed to restrain several C, 0 and
N atoms so as to avoid the ADP and NPD problems on them. This command
led to a restraint number 204.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+400.0000P] where P=(Fo²+2Fc²)/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         5728
_refine_ls_number_parameters     538
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.1849
_refine_ls_wR_factor_gt          0.1806
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.025
_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
W1 W 0.56177(13) 0.21005(10) 0.64540(10) 0.0265(3) Uani 1 1 d . . .
W2 W 0.29038(11) 0.35021(11) 0.54492(10) 0.0237(3) Uani 1 1 d . . .
W3 W 0.29477(12) 0.43298(13) 0.76642(10) 0.0344(4) Uani 1 1 d . . .
W4 W 0.50514(13) 0.58287(11) 0.71874(10) 0.0253(3) Uani 1 1 d . . .
W5 W 0.77389(11) 0.35809(10) 0.60165(10) 0.0209(3) Uani 1 1 d . . .
W6 W 0.76696(12) 0.27553(11) 0.38157(12) 0.0313(4) Uani 1 1 d . . .
Co1 Co 0.7019(4) -0.1201(3) 0.7518(3) 0.0205(8) Uani 1 1 d . . .
B1 B 0.5000 0.5000 0.5000 0.061(19) Uani 1 2 d SU . .
O1 O 0.6010(19) 0.0629(18) 0.7166(15) 0.024(4) Uani 1 1 d U . .
O2 O 0.193(2) 0.277(2) 0.570(2) 0.043(6) Uani 1 1 d U . .
O3 O 0.200(2) 0.397(2) 0.8915(18) 0.033(5) Uani 1 1 d . . .
O4 O 0.512(3) 0.621(2) 0.8252(19) 0.044(6) Uani 1 1 d U . .
O5 O 0.902(2) 0.288(2) 0.650(2) 0.051(7) Uani 1 1 d . . .
O6 O 0.902(2) 0.161(2) 0.3283(19) 0.037(5) Uani 1 1 d U . .
O7 O 0.679(3) 0.188(3) 0.504(2) 0.054(7) Uani 1 1 d U . .
O8 O 0.687(3) 0.248(2) 0.671(2) 0.047(6) Uani 1 1 d U . .
O9 O 0.840(4) 0.296(3) 0.474(2) 0.075(11) Uani 1 1 d . . .
O10 O 0.655(3) 0.446(2) 0.712(2) 0.047(6) Uani 1 1 d U . .
O11 O 0.433(3) 0.285(3) 0.759(2) 0.063(8) Uani 1 1 d U . .
O12 O 0.450(4) 0.239(3) 0.581(3) 0.013(8) Uani 0.50 1 d PU . .
O12' O 0.414(4) 0.196(4) 0.610(3) 0.019(9) Uani 0.50 1 d PU . .
O13 O 0.247(3) 0.409(3) 0.667(3) 0.010(7) Uani 0.50 1 d PU . .
O13' O 0.211(4) 0.366(3) 0.697(3) 0.012(8) Uani 0.50 1 d PU . .
O14 O 0.390(4) 0.496(3) 0.822(3) 0.013(8) Uani 0.50 1 d PU . .
O14' O 0.419(4) 0.474(4) 0.769(4) 0.030(10) Uani 0.50 1 d PU . .
O15 O 0.353(3) 0.709(3) 0.684(3) 0.070(8) Uani 1 1 d U . .
O16 O 0.607(2) 0.6686(19) 0.5996(17) 0.033(5) Uani 1 1 d U . .
O17 O 0.189(2) 0.503(2) 0.4886(18) 0.046(7) Uani 1 1 d . . .
O18 O 0.580(3) 0.453(3) 0.391(2) 0.006(6) Uani 0.50 1 d PU . .
O19 O 0.417(4) 0.486(4) 0.454(3) 0.023(9) Uani 0.50 1 d PU . .
O20 O 0.387(4) 0.616(3) 0.473(3) 0.016(8) Uani 0.50 1 d PU . .
O21 O 0.568(3) 0.597(3) 0.422(3) 0.016(8) Uani 0.50 1 d PU . .
O22 O 0.178(4) 0.611(4) 0.743(4) 0.021(9) Uani 0.50 1 d PU . .
O22' O 0.210(4) 0.581(3) 0.697(3) 0.013(8) Uani 0.50 1 d PU . .
O1W O 0.857(2) -0.081(2) 0.6080(19) 0.036(5) Uani 1 1 d . . .
O2W O 0.626(2) -0.126(2) 0.6320(19) 0.040(6) Uani 1 1 d . . .
O3W O 0.8872(17) -0.0788(17) 0.3868(15) 0.017(4) Uani 1 1 d U . .
O4W O 0.623(4) 0.028(4) 0.413(3) 0.095(12) Uani 1 1 d U . .
O5W O 1.163(7) 0.110(6) 0.797(6) 0.18(2) Uani 1 1 d U . .
C1 C 0.266(2) -0.247(2) 0.994(2) 0.010(5) Uani 1 1 d U . .
C2 C 0.170(2) -0.178(2) 0.941(2) 0.014(5) Uani 1 1 d U . .
H2 H 0.1738 -0.1061 0.8925 0.017 Uiso 1 1 calc R . .
C3 C 0.067(3) -0.217(2) 0.964(2) 0.016(6) Uani 1 1 d U . .
C4 C 0.059(3) -0.328(2) 1.040(2) 0.022(6) Uani 1 1 d . . .
H4 H -0.0108 -0.3536 1.0591 0.026 Uiso 1 1 calc R . .
C5 C 0.164(3) -0.391(3) 1.083(3) 0.025(7) Uani 1 1 d . . .
C6 C 0.267(3) -0.357(2) 1.063(2) 0.018(6) Uani 1 1 d . . .
H6 H 0.3359 -0.4054 1.0949 0.022 Uiso 1 1 calc R . .
C7 C 0.440(3) -0.225(2) 1.048(2) 0.019(6) Uani 1 1 d . . .
H7 H 0.4215 -0.2620 1.1228 0.023 Uiso 1 1 calc R . .
C8 C 0.534(3) -0.180(3) 0.992(2) 0.023(6) Uani 1 1 d . . .
H8 H 0.5906 -0.1741 1.0217 0.027 Uiso 1 1 calc R . .
C9 C 0.438(3) -0.155(3) 0.876(2) 0.023(6) Uani 1 1 d U . .
H9 H 0.4148 -0.1320 0.8105 0.028 Uiso 1 1 calc R . .
C10 C -0.081(3) -0.030(3) 0.882(3) 0.029(7) Uani 1 1 d . . .
H10 H -0.0513 0.0243 0.8880 0.035 Uiso 1 1 calc R . .
C11 C -0.181(3) -0.002(3) 0.838(3) 0.032(7) Uani 1 1 d U . .
H11 H -0.2321 0.0741 0.8114 0.039 Uiso 1 1 calc R . .
C12 C -0.104(2) -0.196(2) 0.887(2) 0.016(6) Uani 1 1 d U . .
H12 H -0.0919 -0.2762 0.8991 0.019 Uiso 1 1 calc R . .
C13 C 0.086(3) -0.522(3) 1.269(3) 0.046(11) Uani 1 1 d . . .
H13 H 0.0243 -0.4628 1.3069 0.055 Uiso 1 1 calc R . .
C14 C 0.114(3) -0.637(3) 1.311(3) 0.040(9) Uani 1 1 d . . .
H14 H 0.0778 -0.6731 1.3824 0.048 Uiso 1 1 calc R . .
C15 C 0.230(3) -0.612(2) 1.145(2) 0.022(6) Uani 1 1 d U . .
H15 H 0.2907 -0.6277 1.0774 0.026 Uiso 1 1 calc R . .
N1 N 0.206(2) -0.694(2) 1.229(2) 0.027(6) Uani 1 1 d U . .
N2 N 0.160(2) -0.5033(19) 1.164(2) 0.019(5) Uani 1 1 d . . .
N3 N -0.035(2) -0.150(2) 0.9153(19) 0.023(5) Uani 1 1 d . . .
N4 N -0.192(2) -0.105(2) 0.840(2) 0.029(6) Uani 1 1 d . . .
N5 N 0.538(2) -0.142(2) 0.8863(18) 0.016(5) Uani 1 1 d . . .
N6 N 0.374(2) -0.208(2) 0.9730(19) 0.018(5) Uani 1 1 d . . .


_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
W1 O12 1.69(4) . ?
W1 O1 1.736(19) . ?
W1 O11 1.88(3) . ?
W1 O8 1.90(2) . ?
W1 O7 1.90(3) . ?
W1 O12' 2.06(4) . ?
W1 O21 2.35(4) 2_666 ?
W1 O20 2.40(4) 2_666 ?
W2 O2 1.64(2) . ?
W2 O13 1.84(3) . ?
W2 O17 1.87(2) . ?
W2 O16 1.88(2) 2_666 ?
W2 O12 1.93(3) . ?
W2 O13' 1.94(4) . ?
W2 O12' 2.02(4) . ?
W2 O21 2.27(4) 2_666 ?
W2 O19 2.45(4) . ?
W3 O3 1.66(2) . ?
W3 O14' 1.76(4) . ?
W3 O13 1.79(3) . ?
W3 O22' 1.82(4) . ?
W3 O11 1.89(3) . ?
W3 O14 2.06(4) . ?
W3 O22 2.07(4) . ?
W3 O13' 2.12(4) . ?
W3 O18 2.46(3) 2_666 ?
W3 O21 2.48(4) 2_666 ?
W4 O4 1.70(2) . ?
W4 O14' 1.85(4) . ?
W4 O10 1.87(3) . ?
W4 O16 1.90(2) . ?
W4 O15 1.92(3) . ?
W4 O14 1.93(4) . ?
W4 O18 2.32(3) 2_666 ?
W4 O19 2.46(4) 2_666 ?
W5 O5 1.64(2) . ?
W5 O8 1.86(2) . ?
W5 O9 1.88(3) . ?
W5 O17 1.89(2) 2_666 ?
W5 O10 1.90(3) . ?
W5 O20 2.32(3) 2_666 ?
W5 O19 2.45(4) 2_666 ?
W6 O6 1.73(2) . ?
W6 O22' 1.85(4) 2_666 ?
W6 O15 1.85(3) 2_666 ?
W6 O7 1.85(3) . ?
W6 O9 1.89(3) . ?
W6 O22 1.90(4) 2_666 ?
W6 O18 2.38(3) . ?
W6 O20 2.45(4) 2_666 ?
Co1 O1 2.09(2) . ?
Co1 N1 2.11(3) 2_647 ?
Co1 N5 2.12(2) . ?
Co1 N4 2.12(3) 1_655 ?
Co1 O2W 2.15(2) . ?
Co1 O1W 2.17(2) . ?
B1 O19 1.44(4) 2_666 ?
B1 O19 1.44(4) . ?
B1 O20 1.55(4) . ?
B1 O20 1.55(4) 2_666 ?
B1 O18 1.56(3) . ?
B1 O18 1.56(3) 2_666 ?
B1 O21 1.60(3) . ?
B1 O21 1.60(3) 2_666 ?
O12 O12' 0.74(4) . ?
O13 O13' 0.75(4) . ?
O14 O14' 0.76(5) . ?
O15 W6 1.85(3) 2_666 ?
O16 W2 1.88(2) 2_666 ?
O17 W5 1.89(2) 2_666 ?
O18 O19 1.69(5) . ?
O18 W4 2.32(3) 2_666 ?
O18 W3 2.46(3) 2_666 ?
O19 O20 1.62(5) . ?
O19 O21 1.68(5) 2_666 ?
O19 W5 2.45(4) 2_666 ?
O19 W4 2.46(4) 2_666 ?
O20 W5 2.32(3) 2_666 ?
O20 W1 2.40(4) 2_666 ?
O20 W6 2.45(4) 2_666 ?
O21 O19 1.68(5) 2_666 ?
O21 W2 2.27(3) 2_666 ?
O21 W1 2.35(4) 2_666 ?
O21 W3 2.48(4) 2_666 ?
O22 O22' 0.73(4) . ?
O22 W6 1.90(4) 2_666 ?
O22' W6 1.85(4) 2_666 ?
C1 C2 1.37(3) . ?
C1 C6 1.39(4) . ?
C1 N6 1.46(3) . ?
C2 C3 1.38(4) . ?
C3 N3 1.40(3) . ?
C3 C4 1.45(4) . ?
C4 C5 1.37(4) . ?
C5 C6 1.35(4) . ?
C5 N2 1.48(4) . ?
C7 C8 1.32(4) . ?
C7 N6 1.41(3) . ?
C8 N5 1.32(4) . ?
C9 N5 1.32(3) . ?
C9 N6 1.34(4) . ?
C10 N3 1.36(4) . ?
C10 C11 1.37(4) . ?
C11 N4 1.35(4) . ?
C12 N4 1.34(3) . ?
C12 N3 1.40(3) . ?
C13 C14 1.32(5) . ?
C13 N2 1.35(4) . ?
C14 N1 1.36(4) . ?
C15 N1 1.29(4) . ?
C15 N2 1.33(4) . ?
N1 Co1 2.11(3) 2_647 ?
N4 Co1 2.12(2) 1_455 ?

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
O12 W1 O1 109.3(15) . . ?
O12 W1 O11 92.5(15) . . ?
O1 W1 O11 100.2(12) . . ?
O12 W1 O8 152.7(16) . . ?
O1 W1 O8 97.3(11) . . ?
O11 W1 O8 88.4(12) . . ?
O12 W1 O7 81.7(15) . . ?
O1 W1 O7 99.2(11) . . ?
O11 W1 O7 160.6(13) . . ?
O8 W1 O7 88.5(11) . . ?
O12 W1 O12' 19.8(15) . . ?
O1 W1 O12' 91.1(14) . . ?
O11 W1 O12' 88.4(14) . . ?
O8 W1 O12' 171.4(14) . . ?
O7 W1 O12' 91.9(14) . . ?
O12 W1 O21 56.5(16) . 2_666 ?
O1 W1 O21 159.0(10) . 2_666 ?
O11 W1 O21 67.7(13) . 2_666 ?
O8 W1 O21 99.3(12) . 2_666 ?
O7 W1 O21 93.9(13) . 2_666 ?
O12' W1 O21 72.2(14) . 2_666 ?
O12 W1 O20 89.8(16) . 2_666 ?
O1 W1 O20 154.1(11) . 2_666 ?
O11 W1 O20 96.1(14) . 2_666 ?
O8 W1 O20 63.0(12) . 2_666 ?
O7 W1 O20 65.6(12) . 2_666 ?
O12' W1 O20 109.5(15) . 2_666 ?
O21 W1 O20 46.8(12) 2_666 2_666 ?
O2 W2 O13 108.6(15) . . ?
O2 W2 O17 100.0(12) . . ?
O13 W2 O17 84.9(13) . . ?
O2 W2 O16 100.4(11) . 2_666 ?
O13 W2 O16 151.1(14) . 2_666 ?
O17 W2 O16 89.7(10) . 2_666 ?
O2 W2 O12 108.5(15) . . ?
O13 W2 O12 88.3(15) . . ?
O17 W2 O12 151.4(15) . . ?
O16 W2 O12 83.0(13) 2_666 . ?
O2 W2 O13' 86.8(15) . . ?
O13 W2 O13' 22.6(12) . . ?
O17 W2 O13' 94.7(13) . . ?
O16 W2 O13' 170.8(13) 2_666 . ?
O12 W2 O13' 89.4(15) . . ?
O2 W2 O12' 87.6(15) . . ?
O13 W2 O12' 90.3(15) . . ?
O17 W2 O12' 171.9(15) . . ?
O16 W2 O12' 91.4(13) 2_666 . ?
O12 W2 O12' 21.4(12) . . ?
O13' W2 O12' 83.2(15) . . ?
O2 W2 O21 156.6(13) . 2_666 ?
O13 W2 O21 57.6(14) . 2_666 ?
O17 W2 O21 97.4(13) . 2_666 ?
O16 W2 O21 95.1(11) 2_666 2_666 ?
O12 W2 O21 56.1(15) . 2_666 ?
O13' W2 O21 76.4(14) . 2_666 ?
O12' W2 O21 74.6(15) . 2_666 ?
O2 W2 O19 161.9(13) . . ?
O13 W2 O19 84.2(15) . . ?
O17 W2 O19 67.5(12) . . ?
O16 W2 O19 67.6(11) 2_666 . ?
O12 W2 O19 84.2(16) . . ?
O13' W2 O19 106.8(15) . . ?
O12' W2 O19 105.6(15) . . ?
O21 W2 O19 41.5(12) 2_666 . ?
O3 W3 O14' 112.4(18) . . ?
O3 W3 O13 109.7(14) . . ?
O14' W3 O13 138(2) . . ?
O3 W3 O22' 110.0(15) . . ?
O14' W3 O22' 94.5(18) . . ?
O13 W3 O22' 74.1(17) . . ?
O3 W3 O11 99.4(12) . . ?
O14' W3 O11 80.9(18) . . ?
O13 W3 O11 89.1(14) . . ?
O22' W3 O11 149.6(16) . . ?
O3 W3 O14 93.4(13) . . ?
O14' W3 O14 21.0(16) . . ?
O13 W3 O14 156.3(16) . . ?
O22' W3 O14 93.4(15) . . ?
O11 W3 O14 92.5(14) . . ?
O3 W3 O22 94.3(14) . . ?
O14' W3 O22 89.3(19) . . ?
O13 W3 O22 91.0(17) . . ?
O22' W3 O22 20.2(13) . . ?
O11 W3 O22 165.5(15) . . ?
O14 W3 O22 81.7(15) . . ?
O3 W3 O13' 91.2(13) . . ?
O14' W3 O13' 154.2(19) . . ?
O13 W3 O13' 19.8(12) . . ?
O22' W3 O13' 86.7(15) . . ?
O11 W3 O13' 85.1(13) . . ?
O14 W3 O13' 175.2(15) . . ?
O22 W3 O13' 99.7(15) . . ?
O3 W3 O18 159.1(11) . 2_666 ?
O14' W3 O18 54.5(17) . 2_666 ?
O13 W3 O18 85.9(14) . 2_666 ?
O22' W3 O18 59.7(14) . 2_666 ?
O11 W3 O18 94.6(12) . 2_666 ?
O14 W3 O18 70.4(13) . 2_666 ?
O22 W3 O18 70.9(13) . 2_666 ?
O13' W3 O18 105.6(13) . 2_666 ?
O3 W3 O21 154.7(11) . 2_666 ?
O14' W3 O21 85.5(18) . 2_666 ?
O13 W3 O21 53.5(14) . 2_666 ?
O22' W3 O21 85.0(15) . 2_666 ?
O11 W3 O21 64.7(12) . 2_666 ?
O14 W3 O21 106.3(14) . 2_666 ?
O22 W3 O21 104.0(15) . 2_666 ?
O13' W3 O21 68.9(13) . 2_666 ?
O18 W3 O21 46.2(11) 2_666 2_666 ?
O4 W4 O14' 111.3(18) . . ?
O4 W4 O10 97.6(12) . . ?
O14' W4 O10 82.9(16) . . ?
O4 W4 O16 99.1(11) . . ?
O14' W4 O16 149.3(17) . . ?
O10 W4 O16 88.9(10) . . ?
O4 W4 O15 101.4(13) . . ?
O14' W4 O15 91.3(17) . . ?
O10 W4 O15 161.0(13) . . ?
O16 W4 O15 86.9(12) . . ?
O4 W4 O14 89.7(15) . . ?
O14' W4 O14 23.0(14) . . ?
O10 W4 O14 93.4(13) . . ?
O16 W4 O14 170.5(13) . . ?
O15 W4 O14 88.0(14) . . ?
O4 W4 O18 160.1(12) . 2_666 ?
O14' W4 O18 57.1(17) . 2_666 ?
O10 W4 O18 96.7(11) . 2_666 ?
O16 W4 O18 94.9(10) . 2_666 ?
O15 W4 O18 65.2(13) . 2_666 ?
O14 W4 O18 75.7(14) . 2_666 ?
O4 W4 O19 158.5(13) . 2_666 ?
O14' W4 O19 82.5(18) . 2_666 ?
O10 W4 O19 66.9(12) . 2_666 ?
O16 W4 O19 67.1(11) . 2_666 ?
O15 W4 O19 94.5(13) . 2_666 ?
O14 W4 O19 105.4(15) . 2_666 ?
O18 W4 O19 41.4(11) 2_666 2_666 ?
O5 W5 O8 99.2(12) . . ?
O5 W5 O9 99.4(16) . . ?
O8 W5 O9 88.0(11) . . ?
O5 W5 O17 100.9(12) . 2_666 ?
O8 W5 O17 159.8(12) . 2_666 ?
O9 W5 O17 88.3(11) . 2_666 ?
O5 W5 O10 100.7(13) . . ?
O8 W5 O10 87.5(11) . . ?
O9 W5 O10 159.9(15) . . ?
O17 W5 O10 89.2(10) 2_666 . ?
O5 W5 O20 158.1(14) . 2_666 ?
O8 W5 O20 65.2(12) . 2_666 ?
O9 W5 O20 66.1(14) . 2_666 ?
O17 W5 O20 95.2(12) 2_666 2_666 ?
O10 W5 O20 94.2(12) . 2_666 ?
O5 W5 O19 162.2(14) . 2_666 ?
O8 W5 O19 93.1(13) . 2_666 ?
O9 W5 O19 93.8(15) . 2_666 ?
O17 W5 O19 67.4(12) 2_666 2_666 ?
O10 W5 O19 66.9(12) . 2_666 ?
O20 W5 O19 39.7(12) 2_666 2_666 ?
O6 W6 O22' 109.1(15) . 2_666 ?
O6 W6 O15 101.5(13) . 2_666 ?
O22' W6 O15 95.3(15) 2_666 2_666 ?
O6 W6 O7 100.1(12) . . ?
O22' W6 O7 150.1(15) 2_666 . ?
O15 W6 O7 85.4(14) 2_666 . ?
O6 W6 O9 97.5(14) . . ?
O22' W6 O9 81.0(15) 2_666 . ?
O15 W6 O9 160.8(16) 2_666 . ?
O7 W6 O9 88.6(11) . . ?
O6 W6 O22 90.6(16) . 2_666 ?
O22' W6 O22 22.3(13) 2_666 2_666 ?
O15 W6 O22 87.0(16) 2_666 2_666 ?
O7 W6 O22 168.0(16) . 2_666 ?
O9 W6 O22 95.6(15) . 2_666 ?
O6 W6 O18 160.4(11) . . ?
O22' W6 O18 61.3(14) 2_666 . ?
O15 W6 O18 64.7(13) 2_666 . ?
O7 W6 O18 92.7(12) . . ?
O9 W6 O18 97.5(14) . . ?
O22 W6 O18 75.6(15) 2_666 . ?
O6 W6 O20 154.5(11) . 2_666 ?
O22' W6 O20 85.3(15) 2_666 2_666 ?
O15 W6 O20 97.9(13) 2_666 2_666 ?
O7 W6 O20 65.1(12) . 2_666 ?
O9 W6 O20 63.1(14) . 2_666 ?
O22 W6 O20 106.9(16) 2_666 2_666 ?
O18 W6 O20 45.0(11) . 2_666 ?
O1 Co1 N1 172.1(9) . 2_647 ?
O1 Co1 N5 89.9(8) . . ?
N1 Co1 N5 90.8(9) 2_647 . ?
O1 Co1 N4 94.0(9) . 1_655 ?
N1 Co1 N4 93.7(10) 2_647 1_655 ?
N5 Co1 N4 97.8(9) . 1_655 ?
O1 Co1 O2W 84.5(9) . . ?
N1 Co1 O2W 87.5(10) 2_647 . ?
N5 Co1 O2W 94.2(9) . . ?
N4 Co1 O2W 167.8(10) 1_655 . ?
O1 Co1 O1W 84.9(8) . . ?
N1 Co1 O1W 94.0(9) 2_647 . ?
N5 Co1 O1W 174.6(9) . . ?
N4 Co1 O1W 84.3(10) 1_655 . ?
O2W Co1 O1W 83.6(9) . . ?
O19 B1 O19 180(3) 2_666 . ?
O19 B1 O20 114(2) 2_666 . ?
O19 B1 O20 66(2) . . ?
O19 B1 O20 66(2) 2_666 2_666 ?
O19 B1 O20 114(2) . 2_666 ?
O20 B1 O20 180(3) . 2_666 ?
O19 B1 O18 111.3(19) 2_666 . ?
O19 B1 O18 68.7(19) . . ?
O20 B1 O18 106.9(17) . . ?
O20 B1 O18 73.1(17) 2_666 . ?
O19 B1 O18 68.7(19) 2_666 2_666 ?
O19 B1 O18 111.3(19) . 2_666 ?
O20 B1 O18 73.1(17) . 2_666 ?
O20 B1 O18 106.9(17) 2_666 2_666 ?
O18 B1 O18 180.000(5) . 2_666 ?
O19 B1 O21 67(2) 2_666 . ?
O19 B1 O21 113(2) . . ?
O20 B1 O21 73.7(18) . . ?
O20 B1 O21 106.3(18) 2_666 . ?
O18 B1 O21 75.7(17) . . ?
O18 B1 O21 104.3(17) 2_666 . ?
O19 B1 O21 113(2) 2_666 2_666 ?
O19 B1 O21 67(2) . 2_666 ?
O20 B1 O21 106.3(18) . 2_666 ?
O20 B1 O21 73.7(18) 2_666 2_666 ?
O18 B1 O21 104.3(17) . 2_666 ?
O18 B1 O21 75.7(17) 2_666 2_666 ?
O21 B1 O21 180.000(5) . 2_666 ?
W1 O1 Co1 160.0(12) . . ?
W6 O7 W1 137.0(15) . . ?
W5 O8 W1 136.2(16) . . ?
W5 O9 W6 136(2) . . ?
W4 O10 W5 135.1(15) . . ?
W1 O11 W3 135.1(17) . . ?
O12' O12 W1 110(5) . . ?
O12' O12 W2 86(4) . . ?
W1 O12 W2 146(2) . . ?
O12 O12' W2 72(4) . . ?
O12 O12' W1 51(4) . . ?
W2 O12' W1 116(2) . . ?
O13' O13 W3 106(4) . . ?
O13' O13 W2 86(4) . . ?
W3 O13 W2 150(2) . . ?
O13 O13' W2 71(4) . . ?
O13 O13' W3 54(4) . . ?
W2 O13' W3 119.2(19) . . ?
O14' O14 W4 72(5) . . ?
O14' O14 W3 56(4) . . ?
W4 O14 W3 121(2) . . ?
O14 O14' W3 103(5) . . ?
O14 O14' W4 85(5) . . ?
W3 O14' W4 149(3) . . ?
W6 O15 W4 134.2(19) 2_666 . ?
W2 O16 W4 134.1(12) 2_666 . ?
W2 O17 W5 134.6(14) . 2_666 ?
B1 O18 O19 52.3(16) . . ?
B1 O18 W4 126.0(16) . 2_666 ?
O19 O18 W4 73.7(17) . 2_666 ?
B1 O18 W6 122.6(16) . . ?
O19 O18 W6 136(2) . . ?
W4 O18 W6 95.0(11) 2_666 . ?
B1 O18 W3 120.3(16) . 2_666 ?
O19 O18 W3 131(2) . 2_666 ?
W4 O18 W3 93.0(11) 2_666 2_666 ?
W6 O18 W3 91.2(10) . 2_666 ?
B1 O19 O20 60.5(19) . . ?
B1 O19 O21 61.2(19) . 2_666 ?
O20 O19 O21 99(3) . 2_666 ?
B1 O19 O18 59.0(17) . . ?
O20 O19 O18 98(3) . . ?
O21 O19 O18 95(3) 2_666 . ?
B1 O19 W5 126(2) . 2_666 ?
O20 O19 W5 66.0(18) . 2_666 ?
O21 O19 W5 131(2) 2_666 2_666 ?
O18 O19 W5 132(2) . 2_666 ?
B1 O19 W2 125(2) . . ?
O20 O19 W2 130(2) . . ?
O21 O19 W2 63.5(17) 2_666 . ?
O18 O19 W2 128(2) . . ?
W5 O19 W2 90.0(13) 2_666 . ?
B1 O19 W4 124(2) . 2_666 ?
O20 O19 W4 130(2) . 2_666 ?
O21 O19 W4 128(2) 2_666 2_666 ?
O18 O19 W4 64.9(16) . 2_666 ?
W5 O19 W4 90.5(13) 2_666 2_666 ?
W2 O19 W4 90.6(13) . 2_666 ?
B1 O20 O19 53.8(18) . . ?
B1 O20 W5 128(2) . 2_666 ?
O19 O20 W5 74.3(19) . 2_666 ?
B1 O20 W1 119.6(19) . 2_666 ?
O19 O20 W1 134(2) . 2_666 ?
W5 O20 W1 95.2(13) 2_666 2_666 ?
B1 O20 W6 119.3(18) . 2_666 ?
O19 O20 W6 133(2) . 2_666 ?
W5 O20 W6 94.3(13) 2_666 2_666 ?
W1 O20 W6 92.1(12) 2_666 2_666 ?
B1 O21 O19 51.9(16) . 2_666 ?
B1 O21 W2 127(2) . 2_666 ?
O19 O21 W2 75.0(19) 2_666 2_666 ?
B1 O21 W1 120.0(18) . 2_666 ?
O19 O21 W1 136(2) 2_666 2_666 ?
W2 O21 W1 97.1(13) 2_666 2_666 ?
B1 O21 W3 117.7(19) . 2_666 ?
O19 O21 W3 131(2) 2_666 2_666 ?
W2 O21 W3 95.1(12) 2_666 2_666 ?
W1 O21 W3 92.4(12) 2_666 2_666 ?
O22' O22 W6 75(5) . 2_666 ?
O22' O22 W3 60(4) . . ?
W6 O22 W3 122(2) 2_666 . ?
O22 O22' W3 100(5) . . ?
O22 O22' W6 83(5) . 2_666 ?
W3 O22' W6 141(2) . 2_666 ?
C2 C1 C6 123(2) . . ?
C2 C1 N6 119(2) . . ?
C6 C1 N6 118(2) . . ?
C1 C2 C3 118(2) . . ?
C2 C3 N3 121(2) . . ?
C2 C3 C4 122(2) . . ?
N3 C3 C4 117(2) . . ?
C5 C4 C3 114(2) . . ?
C6 C5 C4 126(3) . . ?
C6 C5 N2 117(2) . . ?
C4 C5 N2 117(2) . . ?
C5 C6 C1 116(2) . . ?
C8 C7 N6 106(2) . . ?
C7 C8 N5 111(2) . . ?
N5 C9 N6 110(2) . . ?
N3 C10 C11 108(3) . . ?
N4 C11 C10 109(3) . . ?
N4 C12 N3 108(3) . . ?
C14 C13 N2 110(3) . . ?
C13 C14 N1 107(3) . . ?
N1 C15 N2 113(3) . . ?
C15 N1 C14 106(3) . . ?
C15 N1 Co1 128(2) . 2_647 ?
C14 N1 Co1 125(2) . 2_647 ?
C15 N2 C13 104(2) . . ?
C15 N2 C5 126(3) . . ?
C13 N2 C5 130(3) . . ?
C10 N3 C12 107(2) . . ?
C10 N3 C3 127(2) . . ?
C12 N3 C3 125(2) . . ?
C12 N4 C11 109(3) . . ?
C12 N4 Co1 125(2) . 1_455 ?
C11 N4 Co1 125(2) . 1_455 ?
C9 N5 C8 108(2) . . ?
C9 N5 Co1 123.0(19) . . ?
C8 N5 Co1 126.4(18) . . ?
C9 N6 C7 106(2) . . ?
C9 N6 C1 127(2) . . ?
C7 N6 C1 127(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.838
_refine_diff_density_min         -3.196
_refine_diff_density_rms         0.413
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_si
_database_code_depnum_ccdc_archive 'CCDC 1035488'
_audit_update_record             
;
2014-11-23 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H24 Co2 N12 O44 Si W12'
_chemical_formula_sum            'C30 H40 Co2 N12 O48 Si W12'
_chemical_formula_weight         3688.89

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'
Si Si 0.0817 0.0704 '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                   11.706(5)
_cell_length_b                   12.743(5)
_cell_length_c                   13.415(5)
_cell_angle_alpha                70.234(5)
_cell_angle_beta                 67.789(5)
_cell_angle_gamma                65.151(5)
_cell_volume                     1642.4(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10018
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1644
_exptl_absorpt_coefficient_mu    21.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_T_max  0.005
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10018
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5749
_reflns_number_gt                4735
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction,2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
During the refinement, the non-H atoms W, Si, Co, C, N and O were 
refined anisotropically. Since most O atoms on the polyanion and lattice 
water molecules as well as some C and N atoms exhibit obvious ADP and
NPD problems with the anisotropic parameters, they are just refined 
isotropically. But this treatment didn't influence the precise of the 
polyanion structure and the final R values.
The 'omit 0 50' command was used to omit the weak reflections above 50
degree.
The restraint command 'isor' was employed to restrain several Si, C, 0 and
N atoms so as to avoid the ADP and NPD problems on them. This command
led to a restraint number 198.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0354P)²+200.0000P] where P=(Fo²+2Fc²)/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         5749
_refine_ls_number_parameters     538
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.1787
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_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
W1 W 0.06421(12) 0.20580(9) 0.14646(10) 0.0333(3) Uani 1 1 d . . .
W2 W 0.20437(10) 0.56947(12) -0.26759(10) 0.0367(3) Uani 1 1 d . . .
W3 W 0.21030(11) 0.65290(11) -0.04427(10) 0.0321(3) Uani 1 1 d . . .
W4 W 0.00646(11) 0.58333(10) 0.22181(9) 0.0281(3) Uani 1 1 d . . .
W5 W 0.27594(10) 0.35733(9) 0.10421(9) 0.0258(3) Uani 1 1 d . . .
W6 W 0.26886(10) 0.27564(9) -0.11940(11) 0.0333(3) Uani 1 1 d . . .
Co1 Co 0.1981(3) -0.1217(3) 0.2533(3) 0.0208(7) Uani 1 1 d . . .
Si1 Si 0.0000 0.5000 0.0000 0.0115(18) Uani 1 2 d SU . .
O1 O 0.0999(18) 0.0644(15) 0.2153(16) 0.031(5) Uani 1 1 d . . .
O3 O 0.312(2) 0.727(2) -0.065(2) 0.055(6) Uani 1 1 d U . .
O7 O -0.049(3) 0.305(3) 0.238(3) 0.012(7) Uani 0.50 1 d PU . .
O7' O -0.082(3) 0.257(3) 0.274(3) 0.022(8) Uani 0.50 1 d PU . .
O10 O 0.331(2) 0.302(2) -0.023(2) 0.055(6) Uani 1 1 d U . .
O5 O 0.406(2) 0.286(2) 0.155(2) 0.066(8) Uani 1 1 d . . .
O17 O 0.311(2) 0.4960(19) 0.012(2) 0.057(7) Uani 1 1 d . . .
O2 O 0.2973(17) 0.6042(16) -0.3906(16) 0.030(4) Uani 1 1 d . . .
O14 O 0.1085(19) 0.6673(16) 0.1042(15) 0.041(6) Uani 1 1 d . . .
O13' O 0.109(3) 0.502(3) -0.323(3) 0.013(7) Uani 0.50 1 d PU . .
O13 O 0.079(3) 0.528(3) -0.269(3) 0.023(8) Uani 0.50 1 d PU . .
O19 O 0.195(2) 0.2426(19) 0.1736(19) 0.050(6) Uani 1 1 d U . .
O6 O 0.3982(18) 0.1639(19) -0.1683(19) 0.044(5) Uani 1 1 d . . .
O12 O 0.284(3) 0.637(3) -0.196(3) 0.019(7) Uani 0.50 1 d PU . .
O12' O 0.249(2) 0.587(2) -0.161(2) 0.002(5) Uani 0.50 1 d PU . .
O9' O 0.213(4) 0.162(3) 0.016(3) 0.021(8) Uani 0.50 1 d PU . .
O9 O 0.159(3) 0.204(3) -0.006(3) 0.018(8) Uani 0.50 1 d PU . .
O15 O 0.069(3) 0.778(3) -0.091(3) 0.084(9) Uani 1 1 d U . .
O11 O 0.281(3) 0.421(3) -0.194(3) 0.023(8) Uani 0.50 1 d PU . .
O11' O 0.321(3) 0.394(3) -0.249(3) 0.024(8) Uani 0.50 1 d PU . .
O22 O -0.067(3) 0.400(2) 0.076(2) 0.009(6) Uani 0.50 1 d PU . .
O4 O 0.016(2) 0.6190(17) 0.3298(16) 0.036(5) Uani 1 1 d U . .
O23 O 0.115(3) 0.382(3) 0.026(3) 0.018(7) Uani 0.50 1 d PU . .
O16 O -0.144(3) 0.703(3) 0.190(3) 0.078(8) Uani 1 1 d U . .
O21 O -0.083(3) 0.552(3) 0.112(3) 0.015(7) Uani 0.50 1 d PU . .
O18 O 0.157(2) 0.4439(17) 0.2118(19) 0.052(7) Uani 1 1 d . . .
O20 O 0.094(3) 0.512(2) 0.052(2) 0.011(6) Uani 0.50 1 d PU . .
O1W O 0.3565(19) -0.0827(17) 0.1081(18) 0.038(5) Uani 1 1 d . . .
O2W O 0.119(2) -0.1249(18) 0.1339(17) 0.041(5) Uani 1 1 d . . .
O3W O 0.129(3) 0.025(3) -0.080(3) 0.091(10) Uani 1 1 d U . .
O4W O 0.3978(19) -0.0822(15) -0.1166(17) 0.036(5) Uani 1 1 d . . .
C1 C -0.234(2) -0.250(2) 0.495(2) 0.017(5) Uani 1 1 d U . .
C2 C -0.333(2) -0.181(2) 0.446(2) 0.018(5) Uani 1 1 d . . .
H2 H -0.3310 -0.1087 0.3985 0.022 Uiso 1 1 calc R . .
C3 C -0.435(2) -0.220(2) 0.467(2) 0.018(5) Uani 1 1 d U . .
C4 C -0.440(2) -0.328(2) 0.5397(19) 0.016(5) Uani 1 1 d U . .
H4 H -0.5099 -0.3543 0.5563 0.019 Uiso 1 1 calc R . .
C5 C -0.338(3) -0.392(2) 0.584(2) 0.029(6) Uani 1 1 d . . .
C6 C -0.232(2) -0.355(2) 0.5596(19) 0.017(5) Uani 1 1 d U . .
H6 H -0.1613 -0.4037 0.5879 0.020 Uiso 1 1 calc R . .
C7 C -0.062(2) -0.227(2) 0.549(2) 0.020(5) Uani 1 1 d U . .
H7 H -0.0812 -0.2628 0.6236 0.024 Uiso 1 1 calc R . .
C8 C 0.031(3) -0.183(2) 0.4930(19) 0.024(6) Uani 1 1 d . . .
H8 H 0.0895 -0.1810 0.5236 0.029 Uiso 1 1 calc R . .
C9 C -0.067(2) -0.155(2) 0.3753(19) 0.018(5) Uani 1 1 d U . .
H9 H -0.0907 -0.1320 0.3103 0.022 Uiso 1 1 calc R . .
C10 C -0.585(3) -0.035(2) 0.385(2) 0.030(6) Uani 1 1 d . . .
H10 H -0.5543 0.0175 0.3933 0.036 Uiso 1 1 calc R . .
C11 C -0.685(3) -0.002(3) 0.337(2) 0.034(7) Uani 1 1 d U . .
H11 H -0.7335 0.0744 0.3076 0.041 Uiso 1 1 calc R . .
C12 C -0.608(2) -0.197(2) 0.389(2) 0.021(5) Uani 1 1 d U . .
H12 H -0.5953 -0.2762 0.3991 0.026 Uiso 1 1 calc R . .
C13 C -0.413(3) -0.527(3) 0.763(3) 0.039(7) Uani 1 1 d U . .
H13 H -0.4779 -0.4691 0.8011 0.047 Uiso 1 1 calc R . .
C14 C -0.384(2) -0.639(2) 0.804(2) 0.035(7) Uani 1 1 d . . .
H14 H -0.4241 -0.6751 0.8739 0.042 Uiso 1 1 calc R . .
C15 C -0.263(3) -0.612(2) 0.643(2) 0.028(6) Uani 1 1 d . . .
H15 H -0.1996 -0.6269 0.5776 0.033 Uiso 1 1 calc R . .
N1 N -0.2894(19) -0.6951(18) 0.7280(17) 0.021(5) Uani 1 1 d U . .
N2 N -0.3391(17) -0.5031(17) 0.6627(16) 0.016(4) Uani 1 1 d U . .
N3 N -0.5390(19) -0.1540(18) 0.4183(18) 0.024(5) Uani 1 1 d . . .
N4 N -0.696(2) -0.107(2) 0.3434(19) 0.031(5) Uani 1 1 d . . .
N5 N 0.0354(18) -0.1410(18) 0.3853(18) 0.024(5) Uani 1 1 d . . .
N6 N -0.1292(19) -0.2070(18) 0.4720(18) 0.022(5) Uani 1 1 d . . .


_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
W1 O1 1.676(16) . ?
W1 O7 1.81(3) . ?
W1 O15 1.88(3) 2_565 ?
W1 O9 1.93(3) . ?
W1 O19 1.95(2) . ?
W1 O7' 1.97(3) . ?
W1 O9' 1.99(3) . ?
W1 O22 2.39(3) . ?
W1 O23 2.43(3) . ?
W2 O2 1.630(18) . ?
W2 O13 1.77(3) . ?
W2 O12' 1.81(3) . ?
W2 O11 1.83(3) . ?
W2 O7 1.86(3) 2_565 ?
W2 O11' 2.05(4) . ?
W2 O7' 2.06(3) 2_565 ?
W2 O13' 2.09(3) . ?
W2 O12 2.11(3) . ?
W2 O21 2.49(3) 2_565 ?
W2 O22 2.53(3) 2_565 ?
W3 O3 1.70(2) . ?
W3 O12' 1.84(3) . ?
W3 O15 1.89(3) . ?
W3 O17 1.90(2) . ?
W3 O14 1.921(17) . ?
W3 O12 1.93(3) . ?
W3 O22 2.27(3) 2_565 ?
W3 O20 2.43(3) . ?
W4 O4 1.71(2) . ?
W4 O16 1.86(3) . ?
W4 O13 1.88(3) 2_565 ?
W4 O14 1.889(17) . ?
W4 O18 1.90(2) . ?
W4 O13' 1.93(3) 2_565 ?
W4 O21 2.31(3) . ?
W4 O20 2.43(3) . ?
W5 O5 1.68(2) . ?
W5 O10 1.85(2) . ?
W5 O19 1.868(19) . ?
W5 O18 1.87(2) . ?
W5 O17 1.89(2) . ?
W5 O23 2.35(3) . ?
W5 O20 2.36(3) . ?
W6 O6 1.679(19) . ?
W6 O11 1.82(4) . ?
W6 O9 1.84(3) . ?
W6 O10 1.88(2) . ?
W6 O16 1.91(3) 2_565 ?
W6 O11' 1.97(4) . ?
W6 O9' 1.98(4) . ?
W6 O21 2.35(3) 2_565 ?
W6 O23 2.44(3) . ?
Co1 N1 2.09(2) 2_546 ?
Co1 N5 2.09(2) . ?
Co1 N4 2.12(2) 1_655 ?
Co1 O1 2.131(17) . ?
Co1 O2W 2.15(2) . ?
Co1 O1W 2.21(2) . ?
Si1 O23 1.58(3) . ?
Si1 O23 1.58(3) 2_565 ?
Si1 O20 1.59(3) . ?
Si1 O20 1.59(3) 2_565 ?
Si1 O22 1.62(3) . ?
Si1 O22 1.62(3) 2_565 ?
Si1 O21 1.63(3) . ?
Si1 O21 1.63(3) 2_565 ?
O7 O7' 0.78(4) . ?
O7 W2 1.86(3) 2_565 ?
O7' W2 2.06(3) 2_565 ?
O13' O13 0.79(4) . ?
O13' W4 1.93(3) 2_565 ?
O13 W4 1.88(3) 2_565 ?
O12 O12' 0.81(3) . ?
O9' O9 0.72(4) . ?
O15 W1 1.88(3) 2_565 ?
O11 O11' 0.81(4) . ?
O22 O20 1.77(4) 2_565 ?
O22 W3 2.27(3) 2_565 ?
O22 W2 2.53(3) 2_565 ?
O23 O20 1.71(4) . ?
O16 W6 1.91(3) 2_565 ?
O21 W6 2.35(3) 2_565 ?
O21 W2 2.49(3) 2_565 ?
O20 O22 1.77(4) 2_565 ?
C1 C6 1.32(3) . ?
C1 C2 1.37(3) . ?
C1 N6 1.44(3) . ?
C2 C3 1.38(3) . ?
C3 C4 1.40(3) . ?
C3 N3 1.41(3) . ?
C4 C5 1.36(3) . ?
C5 C6 1.39(4) . ?
C5 N2 1.45(3) . ?
C7 C8 1.30(3) . ?
C7 N6 1.42(3) . ?
C8 N5 1.35(3) . ?
C9 N6 1.33(3) . ?
C9 N5 1.34(3) . ?
C10 N3 1.35(3) . ?
C10 C11 1.39(4) . ?
C11 N4 1.38(4) . ?
C12 N4 1.32(3) . ?
C12 N3 1.36(3) . ?
C13 C14 1.30(4) . ?
C13 N2 1.31(3) . ?
C14 N1 1.32(4) . ?
C15 N1 1.30(3) . ?
C15 N2 1.35(3) . ?
N1 Co1 2.09(2) 2_546 ?
N4 Co1 2.12(2) 1_455 ?

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
O1 W1 O7 111.2(13) . . ?
O1 W1 O15 101.6(12) . 2_565 ?
O7 W1 O15 91.9(13) . 2_565 ?
O1 W1 O9 106.6(13) . . ?
O7 W1 O9 142.2(15) . . ?
O15 W1 O9 79.6(14) 2_565 . ?
O1 W1 O19 97.5(9) . . ?
O7 W1 O19 82.9(11) . . ?
O15 W1 O19 160.7(12) 2_565 . ?
O9 W1 O19 93.2(12) . . ?
O1 W1 O7' 91.2(13) . . ?
O7 W1 O7' 23.3(11) . . ?
O15 W1 O7' 84.4(14) 2_565 . ?
O9 W1 O7' 158.1(15) . . ?
O19 W1 O7' 97.2(12) . . ?
O1 W1 O9' 91.5(13) . . ?
O7 W1 O9' 153.5(15) . . ?
O15 W1 O9' 96.8(15) 2_565 . ?
O9 W1 O9' 21.0(11) . . ?
O19 W1 O9' 80.7(12) . . ?
O7' W1 O9' 176.8(15) . . ?
O1 W1 O22 158.3(9) . . ?
O7 W1 O22 59.4(12) . . ?
O15 W1 O22 61.5(12) 2_565 . ?
O9 W1 O22 84.7(13) . . ?
O19 W1 O22 100.3(10) . . ?
O7' W1 O22 74.5(12) . . ?
O9' W1 O22 103.5(13) . . ?
O1 W1 O23 155.1(10) . . ?
O7 W1 O23 84.0(13) . . ?
O15 W1 O23 97.3(13) 2_565 . ?
O9 W1 O23 61.1(13) . . ?
O19 W1 O23 63.8(10) . . ?
O7' W1 O23 106.8(13) . . ?
O9' W1 O23 70.1(13) . . ?
O22 W1 O23 46.6(10) . . ?
O2 W2 O13 112.7(14) . . ?
O2 W2 O12' 112.8(11) . . ?
O13 W2 O12' 134.5(15) . . ?
O2 W2 O11 112.5(13) . . ?
O13 W2 O11 91.7(15) . . ?
O12' W2 O11 72.9(15) . . ?
O2 W2 O7 110.6(12) . 2_565 ?
O13 W2 O7 73.3(15) . 2_565 ?
O12' W2 O7 89.0(12) . 2_565 ?
O11 W2 O7 136.8(16) . 2_565 ?
O2 W2 O11' 92.6(12) . . ?
O13 W2 O11' 89.1(15) . . ?
O12' W2 O11' 90.9(14) . . ?
O11 W2 O11' 23.0(13) . . ?
O7 W2 O11' 154.7(14) 2_565 . ?
O2 W2 O7' 91.4(12) . 2_565 ?
O13 W2 O7' 90.5(15) . 2_565 ?
O12' W2 O7' 86.4(13) . 2_565 ?
O11 W2 O7' 152.9(16) . 2_565 ?
O7 W2 O7' 22.2(11) 2_565 2_565 ?
O11' W2 O7' 175.8(15) . 2_565 ?
O2 W2 O13' 93.5(11) . . ?
O13 W2 O13' 21.5(12) . . ?
O12' W2 O13' 152.6(13) . . ?
O11 W2 O13' 90.4(14) . . ?
O7 W2 O13' 88.7(13) 2_565 . ?
O11' W2 O13' 79.9(13) . . ?
O7' W2 O13' 101.1(13) 2_565 . ?
O2 W2 O12 92.5(11) . . ?
O13 W2 O12 152.4(15) . . ?
O12' W2 O12 22.2(10) . . ?
O11 W2 O12 88.6(14) . . ?
O7 W2 O12 87.7(12) 2_565 . ?
O11' W2 O12 101.3(13) . . ?
O7' W2 O12 77.2(13) 2_565 . ?
O13' W2 O12 173.8(13) . . ?
O2 W2 O21 156.7(10) . 2_565 ?
O13 W2 O21 53.4(14) . 2_565 ?
O12' W2 O21 84.0(12) . 2_565 ?
O11 W2 O21 55.3(13) . 2_565 ?
O7 W2 O21 84.6(13) 2_565 2_565 ?
O11' W2 O21 70.3(12) . 2_565 ?
O7' W2 O21 106.2(12) 2_565 2_565 ?
O13' W2 O21 68.6(11) . 2_565 ?
O12 W2 O21 106.0(12) . 2_565 ?
O2 W2 O22 154.6(9) . 2_565 ?
O13 W2 O22 85.5(14) . 2_565 ?
O12' W2 O22 50.9(10) . 2_565 ?
O11 W2 O22 83.1(14) . 2_565 ?
O7 W2 O22 56.0(12) 2_565 2_565 ?
O11' W2 O22 105.7(13) . 2_565 ?
O7' W2 O22 70.1(12) 2_565 2_565 ?
O13' W2 O22 106.7(11) . 2_565 ?
O12 W2 O22 67.1(11) . 2_565 ?
O21 W2 O22 48.6(9) 2_565 2_565 ?
O3 W3 O12' 113.0(12) . . ?
O3 W3 O15 100.7(13) . . ?
O12' W3 O15 90.4(12) . . ?
O3 W3 O17 100.3(11) . . ?
O12' W3 O17 81.5(11) . . ?
O15 W3 O17 159.0(13) . . ?
O3 W3 O14 99.5(11) . . ?
O12' W3 O14 147.3(11) . . ?
O15 W3 O14 87.4(11) . . ?
O17 W3 O14 89.0(9) . . ?
O3 W3 O12 90.0(14) . . ?
O12' W3 O12 24.7(10) . . ?
O15 W3 O12 86.0(13) . . ?
O17 W3 O12 94.1(12) . . ?
O14 W3 O12 169.3(12) . . ?
O3 W3 O22 159.2(11) . 2_565 ?
O12' W3 O22 56.1(11) . 2_565 ?
O15 W3 O22 64.0(12) . 2_565 ?
O17 W3 O22 95.7(11) . 2_565 ?
O14 W3 O22 94.1(10) . 2_565 ?
O12 W3 O22 75.4(13) . 2_565 ?
O3 W3 O20 156.8(11) . . ?
O12' W3 O20 82.3(11) . . ?
O15 W3 O20 96.3(12) . . ?
O17 W3 O20 63.5(10) . . ?
O14 W3 O20 65.6(9) . . ?
O12 W3 O20 106.9(13) . . ?
O22 W3 O20 44.0(10) 2_565 . ?
O4 W4 O16 102.4(12) . . ?
O4 W4 O13 112.1(14) . 2_565 ?
O16 W4 O13 90.2(13) . 2_565 ?
O4 W4 O14 99.2(10) . . ?
O16 W4 O14 88.8(10) . . ?
O13 W4 O14 148.1(14) 2_565 . ?
O4 W4 O18 98.6(10) . . ?
O16 W4 O18 159.1(13) . . ?
O13 W4 O18 81.4(12) 2_565 . ?
O14 W4 O18 88.4(8) . . ?
O4 W4 O13' 90.1(12) . 2_565 ?
O16 W4 O13' 86.1(12) . 2_565 ?
O13 W4 O13' 23.8(12) 2_565 2_565 ?
O14 W4 O13' 170.2(12) . 2_565 ?
O18 W4 O13' 93.4(11) . 2_565 ?
O4 W4 O21 159.7(10) . . ?
O16 W4 O21 63.4(12) . . ?
O13 W4 O21 56.6(14) 2_565 . ?
O14 W4 O21 95.0(10) . . ?
O18 W4 O21 96.2(11) . . ?
O13' W4 O21 75.2(12) 2_565 . ?
O4 W4 O20 155.0(9) . . ?
O16 W4 O20 97.5(12) . . ?
O13 W4 O20 82.6(14) 2_565 . ?
O14 W4 O20 66.0(9) . . ?
O18 W4 O20 62.6(10) . . ?
O13' W4 O20 106.4(12) 2_565 . ?
O21 W4 O20 45.2(10) . . ?
O5 W5 O10 102.8(13) . . ?
O5 W5 O19 97.1(11) . . ?
O10 W5 O19 87.2(10) . . ?
O5 W5 O18 101.5(13) . . ?
O10 W5 O18 155.7(12) . . ?
O19 W5 O18 88.4(9) . . ?
O5 W5 O17 102.2(12) . . ?
O10 W5 O17 86.5(10) . . ?
O19 W5 O17 160.6(12) . . ?
O18 W5 O17 89.8(9) . . ?
O5 W5 O23 157.4(13) . . ?
O10 W5 O23 62.4(11) . . ?
O19 W5 O23 66.7(11) . . ?
O18 W5 O23 94.0(11) . . ?
O17 W5 O23 94.1(11) . . ?
O5 W5 O20 159.9(13) . . ?
O10 W5 O20 92.3(11) . . ?
O19 W5 O20 96.7(10) . . ?
O18 W5 O20 64.4(11) . . ?
O17 W5 O20 65.2(10) . . ?
O23 W5 O20 42.6(10) . . ?
O6 W6 O11 113.3(14) . . ?
O6 W6 O9 104.9(14) . . ?
O11 W6 O9 141.8(16) . . ?
O6 W6 O10 100.7(10) . . ?
O11 W6 O10 81.2(14) . . ?
O9 W6 O10 93.0(13) . . ?
O6 W6 O16 102.9(12) . 2_565 ?
O11 W6 O16 91.2(14) . 2_565 ?
O9 W6 O16 79.1(14) . 2_565 ?
O10 W6 O16 156.4(12) . 2_565 ?
O6 W6 O11' 92.5(14) . . ?
O11 W6 O11' 24.2(12) . . ?
O9 W6 O11' 158.0(16) . . ?
O10 W6 O11' 97.0(13) . . ?
O16 W6 O11' 84.0(13) 2_565 . ?
O6 W6 O9' 90.1(13) . . ?
O11 W6 O9' 152.7(16) . . ?
O9 W6 O9' 21.2(11) . . ?
O10 W6 O9' 80.8(13) . . ?
O16 W6 O9' 97.2(14) 2_565 . ?
O11' W6 O9' 176.9(15) . . ?
O6 W6 O21 160.6(11) . 2_565 ?
O11 W6 O21 58.5(13) . 2_565 ?
O9 W6 O21 84.8(14) . 2_565 ?
O10 W6 O21 95.4(11) . 2_565 ?
O16 W6 O21 61.9(12) 2_565 2_565 ?
O11' W6 O21 74.8(13) . 2_565 ?
O9' W6 O21 103.2(13) . 2_565 ?
O6 W6 O23 153.5(11) . . ?
O11 W6 O23 83.2(14) . . ?
O9 W6 O23 61.8(13) . . ?
O10 W6 O23 59.9(10) . . ?
O16 W6 O23 97.1(12) 2_565 . ?
O11' W6 O23 107.0(14) . . ?
O9' W6 O23 70.0(13) . . ?
O21 W6 O23 45.9(11) 2_565 . ?
N1 Co1 N5 91.9(8) 2_546 . ?
N1 Co1 N4 93.5(8) 2_546 1_655 ?
N5 Co1 N4 97.3(8) . 1_655 ?
N1 Co1 O1 172.3(8) 2_546 . ?
N5 Co1 O1 90.2(8) . . ?
N4 Co1 O1 93.6(8) 1_655 . ?
N1 Co1 O2W 88.5(8) 2_546 . ?
N5 Co1 O2W 93.8(8) . . ?
N4 Co1 O2W 168.6(8) 1_655 . ?
O1 Co1 O2W 84.0(7) . . ?
N1 Co1 O1W 93.7(7) 2_546 . ?
N5 Co1 O1W 174.0(8) . . ?
N4 Co1 O1W 84.5(8) 1_655 . ?
O1 Co1 O1W 84.0(7) . . ?
O2W Co1 O1W 84.2(8) . . ?
O23 Si1 O23 180(3) . 2_565 ?
O23 Si1 O20 65.3(15) . . ?
O23 Si1 O20 114.7(15) 2_565 . ?
O23 Si1 O20 114.7(15) . 2_565 ?
O23 Si1 O20 65.3(15) 2_565 2_565 ?
O20 Si1 O20 180.000(2) . 2_565 ?
O23 Si1 O22 73.2(15) . . ?
O23 Si1 O22 106.8(15) 2_565 . ?
O20 Si1 O22 113.2(14) . . ?
O20 Si1 O22 66.8(14) 2_565 . ?
O23 Si1 O22 106.8(15) . 2_565 ?
O23 Si1 O22 73.2(15) 2_565 2_565 ?
O20 Si1 O22 66.8(14) . 2_565 ?
O20 Si1 O22 113.2(14) 2_565 2_565 ?
O22 Si1 O22 180.0(14) . 2_565 ?
O23 Si1 O21 108.9(16) . . ?
O23 Si1 O21 71.1(16) 2_565 . ?
O20 Si1 O21 68.9(15) . . ?
O20 Si1 O21 111.1(15) 2_565 . ?
O22 Si1 O21 78.9(14) . . ?
O22 Si1 O21 101.1(14) 2_565 . ?
O23 Si1 O21 71.1(16) . 2_565 ?
O23 Si1 O21 108.9(16) 2_565 2_565 ?
O20 Si1 O21 111.1(15) . 2_565 ?
O20 Si1 O21 68.9(15) 2_565 2_565 ?
O22 Si1 O21 101.1(14) . 2_565 ?
O22 Si1 O21 78.9(14) 2_565 2_565 ?
O21 Si1 O21 180.000(3) . 2_565 ?
W1 O1 Co1 160.6(13) . . ?
O7' O7 W1 90(4) . . ?
O7' O7 W2 94(4) . 2_565 ?
W1 O7 W2 148.2(18) . 2_565 ?
O7 O7' W1 67(3) . . ?
O7 O7' W2 64(3) . 2_565 ?
W1 O7' W2 122.0(19) . 2_565 ?
W5 O10 W6 142.3(14) . . ?
W5 O17 W3 136.0(13) . . ?
W4 O14 W3 135.3(12) . . ?
O13 O13' W4 74(3) . 2_565 ?
O13 O13' W2 55(3) . . ?
W4 O13' W2 121.8(17) 2_565 . ?
O13' O13 W2 103(4) . . ?
O13' O13 W4 82(4) . 2_565 ?
W2 O13 W4 149(2) . 2_565 ?
W5 O19 W1 134.4(14) . . ?
O12' O12 W3 71(3) . . ?
O12' O12 W2 58(3) . . ?
W3 O12 W2 122.1(17) . . ?
O12 O12' W2 100(3) . . ?
O12 O12' W3 84(3) . . ?
W2 O12' W3 151.5(15) . . ?
O9 O9' W6 68(4) . . ?
O9 O9' W1 75(4) . . ?
W6 O9' W1 125.4(19) . . ?
O9' O9 W6 91(4) . . ?
O9' O9 W1 84(4) . . ?
W6 O9 W1 139.2(19) . . ?
W1 O15 W3 136.3(18) 2_565 . ?
O11' O11 W6 88(4) . . ?
O11' O11 W2 94(4) . . ?
W6 O11 W2 147(2) . . ?
O11 O11' W6 67(4) . . ?
O11 O11' W2 63(4) . . ?
W6 O11' W2 121.1(19) . . ?
Si1 O22 O20 55.9(13) . 2_565 ?
Si1 O22 W3 128.6(16) . 2_565 ?
O20 O22 W3 72.8(13) 2_565 2_565 ?
Si1 O22 W1 120.4(14) . . ?
O20 O22 W1 138.1(17) 2_565 . ?
W3 O22 W1 97.3(10) 2_565 . ?
Si1 O22 W2 115.7(14) . 2_565 ?
O20 O22 W2 129.0(16) 2_565 2_565 ?
W3 O22 W2 94.8(10) 2_565 2_565 ?
W1 O22 W2 91.7(10) . 2_565 ?
Si1 O23 O20 57.6(14) . . ?
Si1 O23 W5 126.6(17) . . ?
O20 O23 W5 69.0(14) . . ?
Si1 O23 W1 119.7(16) . . ?
O20 O23 W1 132(2) . . ?
W5 O23 W1 94.9(12) . . ?
Si1 O23 W6 120.2(17) . . ?
O20 O23 W6 132.2(19) . . ?
W5 O23 W6 94.9(11) . . ?
W1 O23 W6 92.6(10) . . ?
W4 O16 W6 136.5(18) . 2_565 ?
Si1 O21 W4 125.3(16) . . ?
Si1 O21 W6 122.8(17) . 2_565 ?
W4 O21 W6 97.6(11) . 2_565 ?
Si1 O21 W2 116.7(14) . 2_565 ?
W4 O21 W2 94.0(11) . 2_565 ?
W6 O21 W2 92.6(10) 2_565 2_565 ?
W5 O18 W4 137.7(14) . . ?
Si1 O20 O23 57.2(14) . . ?
Si1 O20 O22 57.3(13) . 2_565 ?
O23 O20 O22 95(2) . 2_565 ?
Si1 O20 W5 125.5(15) . . ?
O23 O20 W5 68.3(14) . . ?
O22 O20 W5 133.5(17) 2_565 . ?
Si1 O20 W4 120.7(14) . . ?
O23 O20 W4 132.1(18) . . ?
O22 O20 W4 124.8(17) 2_565 . ?
W5 O20 W4 94.7(10) . . ?
Si1 O20 W3 120.5(15) . . ?
O23 O20 W3 131.3(18) . . ?
O22 O20 W3 63.2(12) 2_565 . ?
W5 O20 W3 94.6(10) . . ?
W4 O20 W3 93.0(10) . . ?
C6 C1 C2 121(2) . . ?
C6 C1 N6 121(2) . . ?
C2 C1 N6 118(2) . . ?
C1 C2 C3 119(2) . . ?
C2 C3 C4 121(2) . . ?
C2 C3 N3 122(2) . . ?
C4 C3 N3 117(2) . . ?
C5 C4 C3 116(2) . . ?
C4 C5 C6 123(2) . . ?
C4 C5 N2 119(2) . . ?
C6 C5 N2 118(2) . . ?
C1 C6 C5 119(2) . . ?
C8 C7 N6 105(2) . . ?
C7 C8 N5 113(2) . . ?
N6 C9 N5 110(2) . . ?
N3 C10 C11 110(2) . . ?
N4 C11 C10 104(2) . . ?
N4 C12 N3 110(2) . . ?
C14 C13 N2 112(3) . . ?
C13 C14 N1 108(2) . . ?
N1 C15 N2 112(2) . . ?
C15 N1 C14 106(2) . . ?
C15 N1 Co1 128.4(18) . 2_546 ?
C14 N1 Co1 125.9(17) . 2_546 ?
C13 N2 C15 102(2) . . ?
C13 N2 C5 132(2) . . ?
C15 N2 C5 126(2) . . ?
C10 N3 C12 106(2) . . ?
C10 N3 C3 127(2) . . ?
C12 N3 C3 127(2) . . ?
C12 N4 C11 110(2) . . ?
C12 N4 Co1 125.3(19) . 1_455 ?
C11 N4 Co1 122.8(19) . 1_455 ?
C9 N5 C8 105(2) . . ?
C9 N5 Co1 123.6(17) . . ?
C8 N5 Co1 127.1(16) . . ?
C9 N6 C7 107(2) . . ?
C9 N6 C1 128(2) . . ?
C7 N6 C1 125(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.658
_refine_diff_density_min         -2.925
_refine_diff_density_rms         0.427
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co2
_database_code_depnum_ccdc_archive 'CCDC 1035489'
_audit_update_record             
;
2014-11-23 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H56 B2 Co N24 O80 W24'
_chemical_formula_sum            'C60 H72 B2 Co N24 O88 W24'
_chemical_formula_weight         7030.37

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'
B B 0.0013 0.0007 '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                   12.300(5)
_cell_length_b                   13.241(5)
_cell_length_c                   18.837(5)
_cell_angle_alpha                98.227(5)
_cell_angle_beta                 94.896(5)
_cell_angle_gamma                93.212(5)
_cell_volume                     3018.0(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10374
_cell_measurement_theta_min      1.10
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3117
_exptl_absorpt_coefficient_mu    23.012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_T_max  0.001
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17374
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10594
_reflns_number_gt                7828
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction,2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
During the refinement, the non-H atoms W, B, Co, C, N and O were 
refined anisotropically. Since most O atoms on the polyanion and lattice 
water molecules as well as some C and N atoms exhibit obvious ADP and
NPD problems with the anisotropic parameters, they are just refined 
isotropically. But this treatment didn't influence the precise of the 
polyanion structure and the final R values.
The 'omit 0 50' command was used to omit the weak reflections above 50
degree.
The restraint command 'isor' was employed to restrain several B, C, 0 and
N atoms so as to avoid the ADP and NPD problems on them. This command
led to a restraint number 260.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0715P)²+33.7857P] where P=(Fo²+2Fc²)/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         10594
_refine_ls_number_parameters     898
_refine_ls_number_restraints     260
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.007
_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
W1 W 0.41110(6) 0.16621(6) 0.36500(4) 0.0173(2) Uani 1 1 d . . .
W2 W 0.43190(7) 0.40917(7) 0.34330(5) 0.0212(2) Uani 1 1 d . . .
W3 W 0.21875(7) 0.31701(7) 0.41702(4) 0.0197(2) Uani 1 1 d . . .
W4 W 0.44439(6) 0.09028(6) 0.17474(4) 0.0160(2) Uani 1 1 d . . .
W5 W 0.45889(6) 0.33550(7) 0.15172(5) 0.0206(2) Uani 1 1 d . . .
W6 W 0.24545(7) 0.50045(7) 0.20833(5) 0.0248(2) Uani 1 1 d . . .
W7 W 0.03187(7) 0.40278(7) 0.28033(5) 0.0210(2) Uani 1 1 d . . .
W8 W 0.01590(6) 0.13477(7) 0.30567(4) 0.0186(2) Uani 1 1 d . . .
W9 W 0.20874(6) -0.01385(6) 0.25313(4) 0.0161(2) Uani 1 1 d . . .
W10 W 0.27457(6) 0.16748(7) 0.05116(4) 0.0180(2) Uani 1 1 d . . .
W11 W 0.04012(6) 0.06755(7) 0.13115(4) 0.0191(2) Uani 1 1 d . . .
W12 W 0.06279(6) 0.33591(7) 0.10591(4) 0.0210(2) Uani 1 1 d . . .
Co1 Co 0.5000 0.0000 0.5000 0.0124(8) Uani 1 2 d S . .
B1 B 0.2373(16) 0.2437(16) 0.2335(11) 0.011(4) Uani 1 1 d U . .
O1 O 0.4962(10) 0.1024(10) 0.4200(7) 0.018(3) Uani 1 1 d U . .
O2 O 0.5346(12) 0.4978(12) 0.3837(9) 0.034(4) Uani 1 1 d . . .
O3 O 0.1803(13) 0.3517(12) 0.5026(8) 0.034(4) Uani 1 1 d U . .
O4 O 0.5427(12) 0.0019(12) 0.1644(9) 0.035(4) Uani 1 1 d . . .
O5 O 0.5612(13) 0.4043(13) 0.1213(10) 0.044(5) Uani 1 1 d . . .
O6 O 0.2741(13) 0.6248(13) 0.2027(9) 0.042(4) Uani 1 1 d U . .
O7 O -0.0695(14) 0.4697(14) 0.3186(10) 0.047(5) Uani 1 1 d . . .
O8 O -0.0921(10) 0.1048(11) 0.3532(7) 0.023(3) Uani 1 1 d . . .
O9 O 0.2279(12) -0.1346(11) 0.2690(8) 0.027(4) Uani 1 1 d . . .
O10 O 0.2637(10) 0.1376(10) -0.0418(7) 0.016(3) Uani 1 1 d U . .
O11 O -0.0531(11) -0.0029(12) 0.0676(8) 0.029(4) Uani 1 1 d . . .
O12 O -0.0233(12) 0.3594(12) 0.0352(8) 0.031(4) Uani 1 1 d . . .
O13 O 0.3202(10) 0.2208(10) 0.4374(7) 0.019(3) Uani 1 1 d U . .
O14 O 0.4957(11) 0.2942(11) 0.3796(7) 0.023(3) Uani 1 1 d . . .
O15 O 0.4682(10) 0.1339(10) 0.2753(7) 0.016(3) Uani 1 1 d . . .
O16 O 0.3968(10) 0.2716(11) 0.0603(7) 0.020(3) Uani 1 1 d . . .
O17 O 0.4863(11) 0.3711(11) 0.2535(8) 0.026(3) Uani 1 1 d . . .
O18 O 0.3383(12) 0.4865(11) 0.2960(8) 0.032(4) Uani 1 1 d . . .
O19 O 0.3387(9) 0.4143(10) 0.4203(7) 0.017(3) Uani 1 1 d . . .
O20 O 0.1338(11) 0.3952(11) 0.3651(8) 0.027(4) Uani 1 1 d U . .
O21 O 0.1101(10) 0.2051(10) 0.3797(7) 0.017(3) Uani 1 1 d . . .
O22 O 0.1213(13) 0.5189(11) 0.2641(8) 0.031(4) Uani 1 1 d . . .
O23 O 0.3504(14) 0.4350(11) 0.1559(8) 0.034(4) Uani 1 1 d . . .
O24 O 0.1427(12) 0.4636(11) 0.1250(7) 0.025(3) Uani 1 1 d . . .
O25 O -0.0289(11) 0.3915(11) 0.1804(7) 0.024(3) Uani 1 1 d . . .
O26 O -0.0173(12) 0.2653(11) 0.2848(7) 0.027(4) Uani 1 1 d . . .
O27 O 0.0067(10) 0.2028(11) 0.1170(7) 0.020(3) Uani 1 1 d . . .
O28 O -0.0452(10) 0.0766(10) 0.2114(7) 0.018(3) Uani 1 1 d . . .
O29 O 0.1754(11) 0.2739(11) 0.0583(7) 0.023(3) Uani 1 1 d . . .
O30 O 0.1608(10) 0.0853(10) 0.0771(7) 0.016(3) Uani 1 1 d U . .
O31 O 0.1065(10) -0.0432(11) 0.1697(7) 0.020(3) Uani 1 1 d . . .
O32 O 0.0811(11) 0.0144(10) 0.3072(7) 0.018(3) Uani 1 1 d . . .
O33 O 0.3779(12) 0.0778(11) 0.0749(7) 0.027(4) Uani 1 1 d . . .
O34 O 0.3226(9) 0.0057(10) 0.1943(7) 0.012(3) Uani 1 1 d . . .
O35 O 0.3035(11) 0.0611(11) 0.3301(7) 0.023(3) Uani 1 1 d . . .
O36 O 0.5280(11) 0.2103(10) 0.1589(7) 0.020(3) Uani 1 1 d . . .
O37 O 0.1586(9) 0.1484(9) 0.2319(6) 0.010(3) Uani 1 1 d U . .
O38 O 0.3183(9) 0.2197(10) 0.1756(7) 0.014(3) Uani 1 1 d U . .
O39 O 0.1707(11) 0.3316(10) 0.2142(7) 0.020(3) Uani 1 1 d U . .
O40 O 0.2973(11) 0.2729(10) 0.3066(7) 0.017(3) Uani 1 1 d U . .
O1W O -0.309(3) 0.317(3) 0.288(2) 0.149(13) Uani 1 1 d U . .
O2W O 0.238(3) -0.151(3) -0.1774(14) 0.138(13) Uani 1 1 d . . .
O3W O 0.7504(17) -0.4110(17) 0.3381(12) 0.072(6) Uani 1 1 d U . .
O4W O 0.2894(14) 0.0310(14) 0.7307(10) 0.051(5) Uani 1 1 d U . .
C1 C 0.5081(16) -0.2415(15) 0.2371(11) 0.021(5) Uani 1 1 d U . .
C2 C 0.5874(14) -0.3039(14) 0.2161(10) 0.013(4) Uani 1 1 d U . .
H2 H 0.6341 -0.3274 0.2506 0.016 Uiso 1 1 calc R . .
C3 C 0.5990(15) -0.3327(16) 0.1438(11) 0.019(4) Uani 1 1 d U . .
C4 C 0.521(2) -0.300(2) 0.0907(14) 0.042(6) Uani 1 1 d U . .
H4 H 0.5213 -0.3218 0.0416 0.050 Uiso 1 1 calc R . .
C5 C 0.4526(16) -0.2404(17) 0.1152(11) 0.023(5) Uani 1 1 d U . .
C6 C 0.4361(14) -0.2097(14) 0.1861(9) 0.010(4) Uani 1 1 d U . .
H6 H 0.3793 -0.1694 0.1990 0.012 Uiso 1 1 calc R . .
C7 C 0.466(2) -0.2229(19) 0.4211(14) 0.039(6) Uani 1 1 d . . .
H7 H 0.4542 -0.2498 0.4630 0.047 Uiso 1 1 calc R . .
C8 C 0.4778(19) -0.2770(19) 0.3601(13) 0.034(6) Uani 1 1 d U . .
H8 H 0.4731 -0.3480 0.3509 0.041 Uiso 1 1 calc R . .
C9 C 0.4825(17) -0.1222(18) 0.3478(12) 0.029(5) Uani 1 1 d U . .
H9 H 0.4798 -0.0640 0.3255 0.035 Uiso 1 1 calc R . .
C10 C 0.7056(17) -0.4204(18) 0.0489(11) 0.027(6) Uani 1 1 d . . .
H10 H 0.6738 -0.3987 0.0076 0.033 Uiso 1 1 calc R . .
C11 C 0.7895(17) -0.4860(18) 0.0548(12) 0.029(5) Uani 1 1 d U . .
H11 H 0.8244 -0.5152 0.0158 0.034 Uiso 1 1 calc R . .
C12 C 0.7449(14) -0.4523(14) 0.1628(10) 0.014(4) Uani 1 1 d . . .
H12 H 0.7365 -0.4530 0.2113 0.016 Uiso 1 1 calc R . .
C13 C 0.386(2) -0.177(2) 0.0013(14) 0.045(7) Uani 1 1 d U . .
H13 H 0.4536 -0.1723 -0.0176 0.054 Uiso 1 1 calc R . .
C14 C 0.291(2) -0.153(2) -0.0349(15) 0.045(6) Uani 1 1 d U . .
H14 H 0.2805 -0.1316 -0.0798 0.054 Uiso 1 1 calc R . .
C15 C 0.261(2) -0.198(3) 0.0672(15) 0.060(9) Uani 1 1 d . . .
H15 H 0.2227 -0.2123 0.1054 0.072 Uiso 1 1 calc R . .
C16 C 0.1024(15) 0.1436(16) 0.5739(12) 0.023(5) Uani 1 1 d U . .
C17 C 0.0159(15) 0.1907(16) 0.5333(11) 0.020(5) Uani 1 1 d U . .
H17 H 0.0097 0.1849 0.4833 0.024 Uiso 1 1 calc R . .
C18 C -0.0554(15) 0.2443(15) 0.5751(11) 0.017(4) Uani 1 1 d U . .
C19 C -0.0508(15) 0.2541(15) 0.6473(11) 0.017(4) Uani 1 1 d U . .
H19 H -0.1032 0.2880 0.6725 0.021 Uiso 1 1 calc R . .
C20 C 0.0379(17) 0.2103(16) 0.6841(10) 0.023(5) Uani 1 1 d U . .
C21 C 0.1083(15) 0.1586(15) 0.6487(10) 0.016(4) Uani 1 1 d U . .
H21 H 0.1643 0.1309 0.6744 0.020 Uiso 1 1 calc R . .
C22 C 0.2460(17) -0.0257(17) 0.4603(12) 0.028(5) Uani 1 1 d . . .
H22 H 0.2529 -0.0774 0.4223 0.034 Uiso 1 1 calc R . .
C23 C 0.1514(17) 0.0160(17) 0.4741(11) 0.025(5) Uani 1 1 d U . .
H23 H 0.0838 -0.0015 0.4478 0.030 Uiso 1 1 calc R . .
C24 C 0.2802(14) 0.0827(15) 0.5544(10) 0.015(4) Uani 1 1 d U . .
H24 H 0.3160 0.1207 0.5961 0.018 Uiso 1 1 calc R . .
C25 C -0.196(2) 0.248(2) 0.4647(15) 0.051(7) Uani 1 1 d U . .
H25 H -0.1836 0.1868 0.4364 0.061 Uiso 1 1 calc R . .
C26 C -0.209(2) 0.373(2) 0.5564(13) 0.053(8) Uani 1 1 d U . .
H26 H -0.2065 0.4112 0.6020 0.064 Uiso 1 1 calc R . .
C27 C -0.265(2) 0.384(2) 0.5047(14) 0.040(6) Uani 1 1 d U . .
H27 H -0.3081 0.4386 0.5020 0.048 Uiso 1 1 calc R . .
C28 C 0.0973(15) 0.2023(15) 0.8682(10) 0.017(4) Uani 1 1 d . . .
H28 H 0.1346 0.1774 0.9064 0.021 Uiso 1 1 calc R . .
C29 C 0.103(2) 0.1723(19) 0.7996(11) 0.038(6) Uani 1 1 d . . .
H29 H 0.1459 0.1204 0.7816 0.045 Uiso 1 1 calc R . .
C30 C 0.000(2) 0.284(2) 0.8068(16) 0.054(8) Uani 1 1 d U . .
H30 H -0.0484 0.3295 0.7913 0.064 Uiso 1 1 calc R . .
N1 N 0.4724(13) -0.1231(12) 0.4163(8) 0.016(4) Uani 1 1 d . . .
N2 N 0.4975(14) -0.2167(13) 0.3136(8) 0.021(4) Uani 1 1 d . . .
N3 N 0.8169(15) -0.5040(15) 0.1288(10) 0.034(5) Uani 1 1 d . . .
H3 H 0.8671 -0.5393 0.1455 0.041 Uiso 1 1 calc R . .
N4 N 0.6812(12) -0.3952(13) 0.1196(9) 0.017(4) Uani 1 1 d U . .
N5 N 0.2181(19) -0.1676(17) 0.0098(13) 0.050(6) Uani 1 1 d U . .
H5 H 0.1498 -0.1582 0.0019 0.060 Uiso 1 1 calc R . .
N6 N 0.3758(16) -0.2061(16) 0.0638(10) 0.036(5) Uani 1 1 d . . .
N7 N 0.3293(14) 0.0162(14) 0.5082(8) 0.026(4) Uani 1 1 d . . .
N8 N 0.1720(12) 0.0877(12) 0.5327(8) 0.014(3) Uani 1 1 d U . .
N9 N -0.2589(16) 0.3068(16) 0.4494(11) 0.038(5) Uani 1 1 d U . .
H9A H -0.2965 0.3018 0.4083 0.046 Uiso 1 1 calc R . .
N10 N -0.1418(13) 0.2863(13) 0.5345(9) 0.019(4) Uani 1 1 d U . .
N11 N 0.0218(15) 0.2809(17) 0.8729(12) 0.042(5) Uani 1 1 d U . .
H11A H -0.0014 0.3159 0.9100 0.050 Uiso 1 1 calc R . .
N12 N 0.0450(12) 0.2214(13) 0.7608(9) 0.018(4) Uani 1 1 d U . .


_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
W1 O1 1.746(13) . ?
W1 O35 1.872(13) . ?
W1 O15 1.887(13) . ?
W1 O14 1.910(14) . ?
W1 O13 1.924(13) . ?
W1 O40 2.360(13) . ?
W2 O2 1.722(15) . ?
W2 O18 1.841(15) . ?
W2 O17 1.885(15) . ?
W2 O19 1.920(13) . ?
W2 O14 1.934(14) . ?
W2 O40 2.364(13) . ?
W3 O3 1.725(14) . ?
W3 O20 1.832(16) . ?
W3 O13 1.888(13) . ?
W3 O19 1.895(12) . ?
W3 O21 1.948(13) . ?
W3 O40 2.380(13) . ?
W4 O4 1.733(15) . ?
W4 O15 1.892(13) . ?
W4 O34 1.913(12) . ?
W4 O36 1.918(13) . ?
W4 O33 1.966(14) . ?
W4 O38 2.374(13) . ?
W5 O5 1.699(14) . ?
W5 O16 1.884(13) . ?
W5 O17 1.903(14) . ?
W5 O36 1.921(13) . ?
W5 O23 1.925(16) . ?
W5 O38 2.361(12) . ?
W6 O6 1.685(17) . ?
W6 O23 1.868(16) . ?
W6 O24 1.916(13) . ?
W6 O22 1.933(15) . ?
W6 O18 1.962(16) . ?
W6 O39 2.390(13) . ?
W7 O7 1.719(16) . ?
W7 O26 1.901(14) . ?
W7 O22 1.916(14) . ?
W7 O25 1.946(14) . ?
W7 O20 1.962(15) . ?
W7 O39 2.359(13) . ?
W8 O8 1.722(13) . ?
W8 O32 1.827(13) . ?
W8 O21 1.841(13) . ?
W8 O26 1.885(15) . ?
W8 O28 1.904(13) . ?
W8 O37 2.344(12) . ?
W9 O9 1.694(15) . ?
W9 O34 1.887(12) . ?
W9 O35 1.901(13) . ?
W9 O31 1.907(12) . ?
W9 O32 1.967(12) . ?
W9 O37 2.347(12) . ?
W10 O10 1.732(13) . ?
W10 O33 1.857(15) . ?
W10 O30 1.865(13) . ?
W10 O29 1.913(15) . ?
W10 O16 1.961(13) . ?
W10 O38 2.355(12) . ?
W11 O11 1.715(14) . ?
W11 O30 1.893(13) . ?
W11 O28 1.906(13) . ?
W11 O27 1.909(14) . ?
W11 O31 1.919(13) . ?
W11 O37 2.376(12) . ?
W12 O12 1.705(15) . ?
W12 O29 1.878(14) . ?
W12 O24 1.879(14) . ?
W12 O27 1.903(14) . ?
W12 O25 1.963(14) . ?
W12 O39 2.346(13) . ?
Co1 N1 2.090(15) . ?
Co1 N1 2.090(15) 2_656 ?
Co1 N7 2.139(18) 2_656 ?
Co1 N7 2.139(18) . ?
Co1 O1 2.166(13) 2_656 ?
Co1 O1 2.166(13) . ?
B1 O40 1.49(2) . ?
B1 O39 1.53(2) . ?
B1 O37 1.54(2) . ?
B1 O38 1.55(2) . ?
C1 C2 1.36(3) . ?
C1 C6 1.38(3) . ?
C1 N2 1.45(2) . ?
C2 C3 1.38(3) . ?
C3 N4 1.41(2) . ?
C3 C4 1.46(3) . ?
C4 C5 1.25(3) . ?
C5 C6 1.37(3) . ?
C5 N6 1.43(3) . ?
C7 C8 1.29(3) . ?
C7 N1 1.34(3) . ?
C8 N2 1.30(3) . ?
C9 N1 1.31(3) . ?
C9 N2 1.35(3) . ?
C10 N4 1.39(2) . ?
C10 C11 1.39(3) . ?
C11 N3 1.46(3) . ?
C12 N3 1.30(3) . ?
C12 N4 1.41(2) . ?
C13 N6 1.31(3) . ?
C13 C14 1.39(3) . ?
C14 N5 1.30(3) . ?
C15 N5 1.29(3) . ?
C15 N6 1.43(3) . ?
C16 N8 1.38(3) . ?
C16 C21 1.39(3) . ?
C16 C17 1.48(3) . ?
C17 C18 1.39(3) . ?
C18 C19 1.34(3) . ?
C18 N10 1.44(2) . ?
C19 C20 1.44(3) . ?
C20 C21 1.30(3) . ?
C20 N12 1.43(2) . ?
C22 N7 1.34(3) . ?
C22 C23 1.35(3) . ?
C23 N8 1.35(3) . ?
C24 N7 1.35(2) . ?
C24 N8 1.37(2) . ?
C25 N9 1.18(3) . ?
C25 N10 1.43(3) . ?
C26 C27 1.18(3) . ?
C26 N10 1.48(3) . ?
C27 N9 1.36(3) . ?
C28 C29 1.31(3) . ?
C28 N11 1.43(3) . ?
C28 C30 2.05(4) . ?
C29 N12 1.25(3) . ?
C29 C30 2.00(4) . ?
C30 N11 1.26(3) . ?
C30 N12 1.29(3) . ?

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
O1 W1 O35 100.0(6) . . ?
O1 W1 O15 101.3(6) . . ?
O35 W1 O15 85.6(6) . . ?
O1 W1 O14 97.6(6) . . ?
O35 W1 O14 162.2(6) . . ?
O15 W1 O14 89.0(6) . . ?
O1 W1 O13 97.4(6) . . ?
O35 W1 O13 90.4(6) . . ?
O15 W1 O13 161.3(5) . . ?
O14 W1 O13 89.3(6) . . ?
O1 W1 O40 170.9(5) . . ?
O35 W1 O40 85.9(5) . . ?
O15 W1 O40 85.9(5) . . ?
O14 W1 O40 76.8(5) . . ?
O13 W1 O40 75.6(5) . . ?
O2 W2 O18 103.1(7) . . ?
O2 W2 O17 100.0(7) . . ?
O18 W2 O17 86.4(7) . . ?
O2 W2 O19 99.1(7) . . ?
O18 W2 O19 89.7(6) . . ?
O17 W2 O19 160.8(6) . . ?
O2 W2 O14 95.1(6) . . ?
O18 W2 O14 161.8(6) . . ?
O17 W2 O14 90.5(6) . . ?
O19 W2 O14 87.4(6) . . ?
O2 W2 O40 169.6(6) . . ?
O18 W2 O40 85.6(5) . . ?
O17 W2 O40 86.1(5) . . ?
O19 W2 O40 74.9(5) . . ?
O14 W2 O40 76.3(5) . . ?
O3 W3 O20 101.4(7) . . ?
O3 W3 O13 99.0(7) . . ?
O20 W3 O13 159.6(6) . . ?
O3 W3 O19 99.0(6) . . ?
O20 W3 O19 89.7(6) . . ?
O13 W3 O19 88.0(5) . . ?
O3 W3 O21 101.0(6) . . ?
O20 W3 O21 85.8(6) . . ?
O13 W3 O21 89.5(5) . . ?
O19 W3 O21 160.0(6) . . ?
O3 W3 O40 172.0(6) . . ?
O20 W3 O40 84.1(5) . . ?
O13 W3 O40 75.8(5) . . ?
O19 W3 O40 75.0(5) . . ?
O21 W3 O40 85.2(5) . . ?
O4 W4 O15 100.0(7) . . ?
O4 W4 O34 100.9(6) . . ?
O15 W4 O34 87.1(5) . . ?
O4 W4 O36 99.6(6) . . ?
O15 W4 O36 89.5(5) . . ?
O34 W4 O36 159.4(5) . . ?
O4 W4 O33 100.3(7) . . ?
O15 W4 O33 159.6(6) . . ?
O34 W4 O33 87.8(5) . . ?
O36 W4 O33 88.4(6) . . ?
O4 W4 O38 172.5(6) . . ?
O15 W4 O38 85.2(5) . . ?
O34 W4 O38 84.7(5) . . ?
O36 W4 O38 74.8(5) . . ?
O33 W4 O38 74.7(5) . . ?
O5 W5 O16 96.1(7) . . ?
O5 W5 O17 102.4(8) . . ?
O16 W5 O17 161.4(6) . . ?
O5 W5 O36 100.0(7) . . ?
O16 W5 O36 86.3(6) . . ?
O17 W5 O36 88.8(6) . . ?
O5 W5 O23 99.3(7) . . ?
O16 W5 O23 91.5(6) . . ?
O17 W5 O23 87.1(6) . . ?
O36 W5 O23 160.7(6) . . ?
O5 W5 O38 170.1(7) . . ?
O16 W5 O38 75.1(5) . . ?
O17 W5 O38 86.3(5) . . ?
O36 W5 O38 75.1(5) . . ?
O23 W5 O38 85.8(5) . . ?
O6 W6 O23 103.0(7) . . ?
O6 W6 O24 99.9(7) . . ?
O23 W6 O24 88.1(7) . . ?
O6 W6 O22 97.0(7) . . ?
O23 W6 O22 159.9(6) . . ?
O24 W6 O22 87.3(6) . . ?
O6 W6 O18 100.7(7) . . ?
O23 W6 O18 87.4(7) . . ?
O24 W6 O18 159.4(6) . . ?
O22 W6 O18 90.0(7) . . ?
O6 W6 O39 169.5(6) . . ?
O23 W6 O39 85.3(5) . . ?
O24 W6 O39 73.6(5) . . ?
O22 W6 O39 74.7(5) . . ?
O18 W6 O39 86.0(5) . . ?
O7 W7 O26 101.9(8) . . ?
O7 W7 O22 96.9(8) . . ?
O26 W7 O22 161.2(6) . . ?
O7 W7 O25 97.4(7) . . ?
O26 W7 O25 91.5(6) . . ?
O22 W7 O25 87.5(6) . . ?
O7 W7 O20 101.5(7) . . ?
O26 W7 O20 87.3(6) . . ?
O22 W7 O20 87.6(6) . . ?
O25 W7 O20 161.0(6) . . ?
O7 W7 O39 170.2(7) . . ?
O26 W7 O39 85.8(5) . . ?
O22 W7 O39 75.7(6) . . ?
O25 W7 O39 76.2(5) . . ?
O20 W7 O39 84.8(5) . . ?
O8 W8 O32 96.6(6) . . ?
O8 W8 O21 99.7(6) . . ?
O32 W8 O21 94.0(6) . . ?
O8 W8 O26 101.2(6) . . ?
O32 W8 O26 162.1(5) . . ?
O21 W8 O26 85.2(6) . . ?
O8 W8 O28 98.9(6) . . ?
O32 W8 O28 85.7(6) . . ?
O21 W8 O28 161.3(5) . . ?
O26 W8 O28 89.4(6) . . ?
O8 W8 O37 170.9(6) . . ?
O32 W8 O37 76.5(5) . . ?
O21 W8 O37 86.8(5) . . ?
O26 W8 O37 85.6(5) . . ?
O28 W8 O37 74.9(5) . . ?
O9 W9 O34 100.3(6) . . ?
O9 W9 O35 100.0(6) . . ?
O34 W9 O35 86.4(5) . . ?
O9 W9 O31 99.5(6) . . ?
O34 W9 O31 90.1(5) . . ?
O35 W9 O31 160.6(6) . . ?
O9 W9 O32 99.9(6) . . ?
O34 W9 O32 159.8(5) . . ?
O35 W9 O32 90.7(6) . . ?
O31 W9 O32 86.0(6) . . ?
O9 W9 O37 172.8(5) . . ?
O34 W9 O37 85.8(5) . . ?
O35 W9 O37 84.2(5) . . ?
O31 W9 O37 76.5(5) . . ?
O32 W9 O37 74.0(5) . . ?
O10 W10 O33 99.7(6) . . ?
O10 W10 O30 103.0(6) . . ?
O33 W10 O30 92.1(6) . . ?
O10 W10 O29 98.1(6) . . ?
O33 W10 O29 162.1(6) . . ?
O30 W10 O29 85.7(5) . . ?
O10 W10 O16 97.1(6) . . ?
O33 W10 O16 86.6(6) . . ?
O30 W10 O16 159.7(6) . . ?
O29 W10 O16 89.3(5) . . ?
O10 W10 O38 170.6(5) . . ?
O33 W10 O38 77.1(5) . . ?
O30 W10 O38 86.0(5) . . ?
O29 W10 O38 85.0(5) . . ?
O16 W10 O38 73.9(5) . . ?
O11 W11 O30 101.6(6) . . ?
O11 W11 O28 98.9(6) . . ?
O30 W11 O28 159.5(5) . . ?
O11 W11 O27 100.3(7) . . ?
O30 W11 O27 86.7(5) . . ?
O28 W11 O27 90.1(5) . . ?
O11 W11 O31 98.5(6) . . ?
O30 W11 O31 90.3(5) . . ?
O28 W11 O31 86.3(6) . . ?
O27 W11 O31 161.2(6) . . ?
O11 W11 O37 170.9(5) . . ?
O30 W11 O37 85.5(5) . . ?
O28 W11 O37 74.1(5) . . ?
O27 W11 O37 85.6(5) . . ?
O31 W11 O37 75.6(5) . . ?
O12 W12 O29 101.5(7) . . ?
O12 W12 O24 98.3(7) . . ?
O29 W12 O24 92.4(6) . . ?
O12 W12 O27 100.5(7) . . ?
O29 W12 O27 87.9(6) . . ?
O24 W12 O27 160.8(6) . . ?
O12 W12 O25 95.3(6) . . ?
O29 W12 O25 163.2(6) . . ?
O24 W12 O25 86.1(6) . . ?
O27 W12 O25 88.1(6) . . ?
O12 W12 O39 169.5(6) . . ?
O29 W12 O39 87.2(5) . . ?
O24 W12 O39 75.3(5) . . ?
O27 W12 O39 85.5(5) . . ?
O25 W12 O39 76.2(5) . . ?
N1 Co1 N1 180.0(7) . 2_656 ?
N1 Co1 N7 86.7(6) . 2_656 ?
N1 Co1 N7 93.3(6) 2_656 2_656 ?
N1 Co1 N7 93.3(6) . . ?
N1 Co1 N7 86.7(6) 2_656 . ?
N7 Co1 N7 180.000(2) 2_656 . ?
N1 Co1 O1 91.4(6) . 2_656 ?
N1 Co1 O1 88.6(6) 2_656 2_656 ?
N7 Co1 O1 89.2(6) 2_656 2_656 ?
N7 Co1 O1 90.8(6) . 2_656 ?
N1 Co1 O1 88.6(6) . . ?
N1 Co1 O1 91.4(6) 2_656 . ?
N7 Co1 O1 90.8(6) 2_656 . ?
N7 Co1 O1 89.2(6) . . ?
O1 Co1 O1 180.000(2) 2_656 . ?
O40 B1 O39 109.9(15) . . ?
O40 B1 O37 110.4(15) . . ?
O39 B1 O37 108.6(14) . . ?
O40 B1 O38 110.7(14) . . ?
O39 B1 O38 108.4(14) . . ?
O37 B1 O38 108.7(15) . . ?
W1 O1 Co1 144.6(7) . . ?
W3 O13 W1 120.1(7) . . ?
W1 O14 W2 118.2(7) . . ?
W1 O15 W4 149.4(7) . . ?
W5 O16 W10 120.7(7) . . ?
W2 O17 W5 148.9(8) . . ?
W2 O18 W6 148.2(9) . . ?
W3 O19 W2 121.1(7) . . ?
W3 O20 W7 148.3(8) . . ?
W8 O21 W3 150.6(7) . . ?
W7 O22 W6 120.3(8) . . ?
W6 O23 W5 147.4(8) . . ?
W12 O24 W6 122.0(7) . . ?
W7 O25 W12 117.3(7) . . ?
W8 O26 W7 148.5(8) . . ?
W12 O27 W11 146.5(7) . . ?
W8 O28 W11 121.5(6) . . ?
W12 O29 W10 148.0(7) . . ?
W10 O30 W11 150.8(8) . . ?
W9 O31 W11 119.2(7) . . ?
W8 O32 W9 120.4(7) . . ?
W10 O33 W4 119.6(7) . . ?
W9 O34 W4 148.1(7) . . ?
W1 O35 W9 150.6(8) . . ?
W4 O36 W5 120.5(7) . . ?
B1 O37 W8 125.8(10) . . ?
B1 O37 W9 126.0(10) . . ?
W8 O37 W9 89.2(4) . . ?
B1 O37 W11 125.9(10) . . ?
W8 O37 W11 89.5(4) . . ?
W9 O37 W11 88.6(4) . . ?
B1 O38 W10 127.1(10) . . ?
B1 O38 W5 124.8(10) . . ?
W10 O38 W5 90.3(4) . . ?
B1 O38 W4 125.0(11) . . ?
W10 O38 W4 88.6(4) . . ?
W5 O38 W4 89.5(4) . . ?
B1 O39 W12 126.7(11) . . ?
B1 O39 W7 125.1(10) . . ?
W12 O39 W7 90.4(5) . . ?
B1 O39 W6 124.9(10) . . ?
W12 O39 W6 89.0(4) . . ?
W7 O39 W6 89.3(5) . . ?
B1 O40 W1 124.8(11) . . ?
B1 O40 W2 127.1(11) . . ?
W1 O40 W2 88.6(4) . . ?
B1 O40 W3 126.7(11) . . ?
W1 O40 W3 88.4(4) . . ?
W2 O40 W3 88.9(4) . . ?
C2 C1 C6 119.9(18) . . ?
C2 C1 N2 118.0(18) . . ?
C6 C1 N2 121.9(19) . . ?
C1 C2 C3 120.6(18) . . ?
C2 C3 N4 122.6(18) . . ?
C2 C3 C4 118.6(19) . . ?
N4 C3 C4 118.8(18) . . ?
C5 C4 C3 116(2) . . ?
C4 C5 C6 128(2) . . ?
C4 C5 N6 117(2) . . ?
C6 C5 N6 114.9(18) . . ?
C5 C6 C1 116.6(18) . . ?
C8 C7 N1 111(2) . . ?
C7 C8 N2 109(2) . . ?
N1 C9 N2 111(2) . . ?
N4 C10 C11 103.1(17) . . ?
C10 C11 N3 113(2) . . ?
N3 C12 N4 114.1(17) . . ?
N6 C13 C14 115(2) . . ?
N5 C14 C13 103(2) . . ?
N5 C15 N6 110(2) . . ?
N8 C16 C21 125.4(19) . . ?
N8 C16 C17 115.6(18) . . ?
C21 C16 C17 118.9(18) . . ?
C18 C17 C16 115.1(18) . . ?
C19 C18 C17 124.9(18) . . ?
C19 C18 N10 120.7(18) . . ?
C17 C18 N10 114.4(17) . . ?
C18 C19 C20 117.5(17) . . ?
C21 C20 N12 120(2) . . ?
C21 C20 C19 121.4(19) . . ?
N12 C20 C19 118.3(18) . . ?
C20 C21 C16 122.1(19) . . ?
N7 C22 C23 112(2) . . ?
C22 C23 N8 107.7(19) . . ?
N7 C24 N8 112.1(16) . . ?
N9 C25 N10 108(3) . . ?
C27 C26 N10 106(2) . . ?
C26 C27 N9 112(3) . . ?
C29 C28 N11 106(2) . . ?
C29 C28 C30 69.1(17) . . ?
N11 C28 C30 37.3(12) . . ?
N12 C29 C28 112(2) . . ?
N12 C29 C30 38.9(14) . . ?
C28 C29 C30 73.3(17) . . ?
N11 C30 N12 119(3) . . ?
N11 C30 C29 81(2) . . ?
N12 C30 C29 37.5(13) . . ?
N11 C30 C28 43.6(15) . . ?
N12 C30 C28 75.1(17) . . ?
C29 C30 C28 37.6(10) . . ?
C9 N1 C7 102.8(19) . . ?
C9 N1 Co1 127.5(15) . . ?
C7 N1 Co1 128.0(15) . . ?
C8 N2 C9 104.4(19) . . ?
C8 N2 C1 129.4(19) . . ?
C9 N2 C1 124.8(18) . . ?
C12 N3 C11 101.5(17) . . ?
C10 N4 C3 126.7(16) . . ?
C10 N4 C12 108.1(15) . . ?
C3 N4 C12 124.9(16) . . ?
C15 N5 C14 112(2) . . ?
C13 N6 C5 132(2) . . ?
C13 N6 C15 100(2) . . ?
C5 N6 C15 128(2) . . ?
C22 N7 C24 103.1(18) . . ?
C22 N7 Co1 127.1(15) . . ?
C24 N7 Co1 128.9(13) . . ?
C23 N8 C24 105.1(16) . . ?
C23 N8 C16 131.0(17) . . ?
C24 N8 C16 122.9(16) . . ?
C25 N9 C27 112(2) . . ?
C25 N10 C18 129.4(19) . . ?
C25 N10 C26 100.4(18) . . ?
C18 N10 C26 129.8(17) . . ?
C30 N11 C28 99(2) . . ?
C29 N12 C30 104(2) . . ?
C29 N12 C20 125.8(19) . . ?
C30 N12 C20 131(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.123
_refine_diff_density_min         -2.178
_refine_diff_density_rms         0.469
