# Electronic Supplementary Material (ESI) for Chemical Science.
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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_kag_411_0ma
_audit_creation_date             2013-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H24 Mo N2 O4'
_chemical_formula_sum            'C22 H24 Mo N2 O4'
_chemical_formula_weight         476.37
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   17.9132(6)
_cell_length_b                   11.6738(4)
_cell_length_c                   21.3034(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4454.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.387
_cell_measurement_theta_min      2.292
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0604 before and 0.0498 after correction.
The Ratio of minimum to maximum transmission is 0.8404.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31065
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.402
_diffrn_reflns_theta_min         2.827
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3500
_reflns_number_total             4099
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2 v2010-7.0 (Bruker, 2010)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_computing_structure_solution    
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4099
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+3.1855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0647
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5(0.024) H6(0.024) H8(0.018) H14(0.019) H13(0.021) H11(0.017)
 H20A(0.047) H20B(0.047) H20C(0.047) H22A(0.048) H22B(0.048) H22C(0.048)
 H21A(0.051) H21B(0.051) H21C(0.051) H18A(0.038) H18B(0.038) H18C(0.038)
 H17A(0.043) H17B(0.043) H17C(0.043) H16A(0.034) H16B(0.034) H16C(0.034)
 Fixed X: H5(1.0294) H6(0.9689) H8(0.8415) H14(0.962) H13(0.8673) H11(0.8146)
 H20A(0.837) H20B(0.7869) H20C(0.7502) H22A(0.8092) H22B(0.722) H22C(0.7499)
 H21A(0.6541) H21B(0.6966) H21C(0.6825) H18A(0.8189) H18B(0.8856) H18C(0.8046)
 H17A(0.9336) H17B(0.9655) H17C(0.8999) H16A(0.8055) H16B(0.77) H16C(0.7563)
 Fixed Y: H5(1.1969) H6(1.2047) H8(0.938) H14(0.856) H13(0.7226) H11(0.8249)
 H20A(0.5535) H20B(0.6306) H20C(0.5252) H22A(0.5553) H22B(0.5377) H22C(0.6445)
 H21A(0.668) H21B(0.7694) H21C(0.7778) H18A(1.1912) H18B(1.2409) H18C(1.2234)
 H17A(0.9444) H17B(1.071) H17C(1.0239) H16A(0.9162) H16B(1.0009) H16C(1.0232)
 Fixed Z: H5(0.2392) H6(0.1447) H8(0.1998) H14(0.4515) H13(0.451) H11(0.2755)
 H20A(0.309) H20B(0.2634) H20C(0.3002) H22A(0.4249) H22B(0.4117) H22C(0.4526)
 H21A(0.3422) H21B(0.3063) H21C(0.3803) H18A(0.0335) H18B(0.0754) H18C(0.1055)
 H17A(0.0604) H17B(0.0501) H17C(0.0062) H16A(0.1016) H16B(0.0506) H16C(0.1239)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 1.04148(2) 1.04336(2) 0.36358(2) 0.01326(7) Uani 1 1 d . . . . .
N2 N 0.94637(9) 0.91883(14) 0.36630(8) 0.0138(3) Uani 1 1 d . . . . .
O2 O 1.12124(8) 0.97161(13) 0.48793(7) 0.0253(3) Uani 1 1 d . . . . .
O3 O 1.16383(8) 1.22857(12) 0.34113(7) 0.0238(3) Uani 1 1 d . . . . .
O1 O 1.16117(8) 0.88279(12) 0.29736(7) 0.0261(4) Uani 1 1 d . . . . .
O4 O 0.96768(8) 1.24370(14) 0.44370(8) 0.0318(4) Uani 1 1 d . . . . .
N1 N 0.97508(9) 1.06517(14) 0.27574(8) 0.0155(4) Uani 1 1 d . . . . .
C4 C 0.98812(11) 1.16880(18) 0.41376(10) 0.0197(4) Uani 1 1 d . . . . .
C5 C 0.99105(11) 1.14269(17) 0.23106(10) 0.0199(5) Uani 1 1 d . . . . .
H5 H 1.0294 1.1969 0.2392 0.024 Uiso 1 1 calc R U . . .
C6 C 0.95511(11) 1.14774(17) 0.17436(10) 0.0199(5) Uani 1 1 d . . . . .
H6 H 0.9689 1.2047 0.1447 0.024 Uiso 1 1 calc R U . . .
C7 C 0.89836(11) 1.07015(16) 0.15969(10) 0.0153(4) Uani 1 1 d . . . . .
C8 C 0.88052(10) 0.99168(16) 0.20668(9) 0.0146(4) Uani 1 1 d . . . . .
H8 H 0.8415 0.9380 0.1998 0.018 Uiso 1 1 calc R U . . .
C9 C 0.91866(10) 0.99054(16) 0.26332(9) 0.0141(4) Uani 1 1 d . . . . .
C10 C 0.90179(10) 0.90958(15) 0.31502(9) 0.0128(4) Uani 1 1 d . . . . .
C14 C 0.93179(11) 0.84944(16) 0.41501(9) 0.0162(4) Uani 1 1 d . . . . .
H14 H 0.9620 0.8560 0.4515 0.019 Uiso 1 1 calc R U . . .
C13 C 0.87527(11) 0.76914(16) 0.41502(10) 0.0173(4) Uani 1 1 d . . . . .
H13 H 0.8673 0.7226 0.4510 0.021 Uiso 1 1 calc R U . . .
C12 C 0.83004(11) 0.75624(16) 0.36257(9) 0.0149(4) Uani 1 1 d . . . . .
C11 C 0.84448(10) 0.82969(15) 0.31221(9) 0.0143(4) Uani 1 1 d . . . . .
H11 H 0.8146 0.8249 0.2755 0.017 Uiso 1 1 calc R U . . .
C19 C 0.76842(11) 0.66622(17) 0.35752(10) 0.0188(4) Uani 1 1 d . . . . .
C20 C 0.78732(14) 0.5867(2) 0.30260(12) 0.0316(6) Uani 1 1 d . . . . .
H20A H 0.8370 0.5535 0.3090 0.047 Uiso 1 1 calc R U . . .
H20B H 0.7869 0.6306 0.2634 0.047 Uiso 1 1 calc R U . . .
H20C H 0.7502 0.5252 0.3002 0.047 Uiso 1 1 calc R U . . .
C22 C 0.76178(14) 0.5945(2) 0.41699(11) 0.0321(6) Uani 1 1 d . . . . .
H22A H 0.8092 0.5553 0.4249 0.048 Uiso 1 1 calc R U . . .
H22B H 0.7220 0.5377 0.4117 0.048 Uiso 1 1 calc R U . . .
H22C H 0.7499 0.6445 0.4526 0.048 Uiso 1 1 calc R U . . .
C21 C 0.69370(12) 0.7257(2) 0.34550(13) 0.0338(6) Uani 1 1 d . . . . .
H21A H 0.6541 0.6680 0.3422 0.051 Uiso 1 1 calc R U . . .
H21B H 0.6966 0.7694 0.3063 0.051 Uiso 1 1 calc R U . . .
H21C H 0.6825 0.7778 0.3803 0.051 Uiso 1 1 calc R U . . .
C15 C 0.86234(11) 1.07009(17) 0.09505(10) 0.0174(4) Uani 1 1 d . . . . .
C18 C 0.84090(13) 1.19248(18) 0.07561(11) 0.0256(5) Uani 1 1 d . . . . .
H18A H 0.8189 1.1912 0.0335 0.038 Uiso 1 1 calc R U . . .
H18B H 0.8856 1.2409 0.0754 0.038 Uiso 1 1 calc R U . . .
H18C H 0.8046 1.2234 0.1055 0.038 Uiso 1 1 calc R U . . .
C17 C 0.92058(13) 1.0231(2) 0.04873(11) 0.0284(5) Uani 1 1 d . . . . .
H17A H 0.9336 0.9444 0.0604 0.043 Uiso 1 1 calc R U . . .
H17B H 0.9655 1.0710 0.0501 0.043 Uiso 1 1 calc R U . . .
H17C H 0.8999 1.0239 0.0062 0.043 Uiso 1 1 calc R U . . .
C16 C 0.79225(12) 0.99597(19) 0.09257(10) 0.0226(5) Uani 1 1 d . . . . .
H16A H 0.8055 0.9162 0.1016 0.034 Uiso 1 1 calc R U . . .
H16B H 0.7700 1.0009 0.0506 0.034 Uiso 1 1 calc R U . . .
H16C H 0.7563 1.0232 0.1239 0.034 Uiso 1 1 calc R U . . .
C2 C 1.09165(11) 0.99959(17) 0.44184(10) 0.0171(4) Uani 1 1 d . . . . .
C3 C 1.11823(11) 1.15958(17) 0.35007(10) 0.0178(4) Uani 1 1 d . . . . .
C1 C 1.11393(11) 0.93527(17) 0.31934(10) 0.0179(4) 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
Mo1 N2 2.2405(17) . ?
Mo1 N1 2.2320(17) . ?
Mo1 C4 2.050(2) . ?
Mo1 C2 1.962(2) . ?
Mo1 C3 1.953(2) . ?
Mo1 C1 2.041(2) . ?
N2 C10 1.357(2) . ?
N2 C14 1.342(3) . ?
O2 C2 1.163(2) . ?
O3 C3 1.163(2) . ?
O1 C1 1.145(2) . ?
O4 C4 1.143(3) . ?
N1 C5 1.344(3) . ?
N1 C9 1.360(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(3) . ?
C7 C8 1.394(3) . ?
C7 C15 1.521(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 C10 1.482(3) . ?
C10 C11 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.380(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.388(3) . ?
C12 C11 1.397(3) . ?
C12 C19 1.528(3) . ?
C11 H11 0.9500 . ?
C19 C20 1.531(3) . ?
C19 C22 1.523(3) . ?
C19 C21 1.529(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C15 C18 1.536(3) . ?
C15 C17 1.537(3) . ?
C15 C16 1.526(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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 Mo1 N2 71.97(6) . . ?
C4 Mo1 N2 95.47(7) . . ?
C4 Mo1 N1 96.16(7) . . ?
C2 Mo1 N2 99.05(7) . . ?
C2 Mo1 N1 170.55(7) . . ?
C2 Mo1 C4 87.51(8) . . ?
C2 Mo1 C1 86.57(8) . . ?
C3 Mo1 N2 171.88(7) . . ?
C3 Mo1 N1 99.92(7) . . ?
C3 Mo1 C4 84.77(8) . . ?
C3 Mo1 C2 89.07(8) . . ?
C3 Mo1 C1 85.05(8) . . ?
C1 Mo1 N2 95.42(7) . . ?
C1 Mo1 N1 91.28(7) . . ?
C1 Mo1 C4 168.30(8) . . ?
C10 N2 Mo1 118.56(13) . . ?
C14 N2 Mo1 124.03(13) . . ?
C14 N2 C10 117.37(17) . . ?
C5 N1 Mo1 123.86(13) . . ?
C5 N1 C9 116.85(17) . . ?
C9 N1 Mo1 119.08(13) . . ?
O4 C4 Mo1 170.89(18) . . ?
N1 C5 H5 118.2 . . ?
N1 C5 C6 123.59(18) . . ?
C6 C5 H5 118.2 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.76(19) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C15 120.78(18) . . ?
C8 C7 C6 115.60(19) . . ?
C8 C7 C15 123.56(17) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.22(18) . . ?
C9 C8 H8 119.4 . . ?
N1 C9 C8 121.95(18) . . ?
N1 C9 C10 114.53(17) . . ?
C8 C9 C10 123.52(17) . . ?
N2 C10 C9 115.30(16) . . ?
N2 C10 C11 121.54(18) . . ?
C11 C10 C9 123.16(18) . . ?
N2 C14 H14 118.2 . . ?
N2 C14 C13 123.57(19) . . ?
C13 C14 H14 118.2 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.11(19) . . ?
C12 C13 H13 119.9 . . ?
C13 C12 C11 116.31(18) . . ?
C13 C12 C19 123.55(18) . . ?
C11 C12 C19 120.12(18) . . ?
C10 C11 C12 121.06(18) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C12 C19 C20 108.11(17) . . ?
C12 C19 C21 109.38(17) . . ?
C22 C19 C12 112.08(17) . . ?
C22 C19 C20 108.66(19) . . ?
C22 C19 C21 108.68(19) . . ?
C21 C19 C20 109.91(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C15 C18 110.47(17) . . ?
C7 C15 C17 107.07(17) . . ?
C7 C15 C16 112.38(17) . . ?
C18 C15 C17 109.18(18) . . ?
C16 C15 C18 108.21(17) . . ?
C16 C15 C17 109.50(17) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C2 Mo1 178.78(17) . . ?
O3 C3 Mo1 179.05(18) . . ?
O1 C1 Mo1 171.82(17) . . ?

_database_code_depnum_ccdc_archive 'CCDC 967672'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_KAG_W_Dianion

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H24 N2 O3 W, 2(C12 H24 O6 K), C4 H8 O'
_chemical_formula_sum            'C49 H80 K2 N2 O16 W'
_chemical_formula_weight         1213.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   29.9821(16)
_cell_length_b                   15.8708(9)
_cell_length_c                   11.8370(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5632.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      4.02
_cell_measurement_theta_max      68.39

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             2508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    5.622
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4068
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_reflns_number            53271
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_av_R_equivalents  0.1648
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.948
_diffrn_reflns_theta_max         69.044
_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5372
_reflns_number_gt                4327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0919P)²+35.8650P] 
 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         5372
_refine_ls_number_parameters     311
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.1980
_refine_ls_wR_factor_gt          0.1851
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.083
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.84651(2) 0.2500 0.22696(4) 0.0277(2) Uani 0.9526(15) 2 d S T P . .
K1 K 0.83828(8) -0.01501(16) 0.19406(16) 0.0586(6) Uani 1 1 d D . . . .
O1 O 0.7721(2) 0.1168(4) 0.1970(5) 0.0487(16) Uani 1 1 d . . . . .
O2 O 0.8305(3) 0.2342(12) 0.4879(8) 0.030(5) Uani 0.5 1 d . . P . .
C1 C 0.8001(2) 0.1703(5) 0.2089(6) 0.0307(17) Uani 1 1 d . . . . .
C2 C 0.8348(4) 0.2367(17) 0.3878(11) 0.030(5) Uani 0.5 1 d . . P A .
N1 N 0.8754(3) 0.240(2) 0.0609(7) 0.024(5) Uani 0.5 1 d . . P A -1
N2 N 0.9170(3) 0.245(5) 0.2490(7) 0.028(5) Uani 0.5 1 d . . P A -1
C3 C 0.8520(3) 0.2372(17) -0.0388(9) 0.024(5) Uani 0.5 1 d . . P A -1
H3 H 0.8204 0.2366 -0.0341 0.029 Uiso 0.5 1 calc R U P A -1
C4 C 0.8700(3) 0.2356(14) -0.1414(10) 0.024(5) Uani 0.5 1 d . . P A -1
H4 H 0.8514 0.2313 -0.2061 0.029 Uiso 0.5 1 calc R U P A -1
C5 C 0.9180(3) 0.240(3) -0.1544(9) 0.024(5) Uani 0.5 1 d . U P A -1
C6 C 0.9423(3) 0.238(2) -0.0586(9) 0.024(5) Uani 0.5 1 d . . P A -1
H6 H 0.9739 0.2350 -0.0642 0.029 Uiso 0.5 1 calc R U P A -1
C7 C 0.9222(3) 0.241(3) 0.0517(9) 0.024(5) Uani 0.5 1 d . . P A -1
C8 C 0.9444(3) 0.242(4) 0.1527(8) 0.028(5) Uani 0.5 1 d . . P A -1
C9 C 0.9925(4) 0.2341(13) 0.1633(9) 0.028(5) Uani 0.5 1 d . . P A -1
H9 H 1.0104 0.2276 0.0977 0.034 Uiso 0.5 1 calc R U P A -1
C10 C 1.0121(4) 0.2357(15) 0.2686(9) 0.028(5) Uani 0.5 1 d . U P A -1
C11 C 0.9832(4) 0.2341(13) 0.3643(9) 0.028(5) Uani 0.5 1 d . . P A -1
H11 H 0.9953 0.2290 0.4381 0.034 Uiso 0.5 1 calc R U P A -1
C12 C 0.9383(3) 0.240(2) 0.3499(9) 0.028(5) Uani 0.5 1 d . . P A -1
H12 H 0.9203 0.2404 0.4160 0.034 Uiso 0.5 1 calc R U P A -1
C13 C 0.9384(4) 0.238(3) -0.2707(11) 0.029(8) Uani 0.5 1 d . U P A -1
C14 C 0.924(2) 0.159(4) -0.339(4) 0.041(11) Uani 0.5 1 d . U P A -1
H14A H 0.8919 0.1613 -0.3521 0.061 Uiso 0.5 1 calc R U P A -1
H14B H 0.9316 0.1085 -0.2961 0.061 Uiso 0.5 1 calc R U P A -1
H14C H 0.9398 0.1588 -0.4114 0.061 Uiso 0.5 1 calc R U P A -1
C15 C 0.9896(4) 0.243(8) -0.2697(12) 0.049(13) Uani 0.5 1 d . U P A -1
H15A H 1.0012 0.2071 -0.2086 0.073 Uiso 0.5 1 calc R U P A -1
H15B H 0.9989 0.3011 -0.2574 0.073 Uiso 0.5 1 calc R U P A -1
H15C H 1.0012 0.2226 -0.3422 0.073 Uiso 0.5 1 calc R U P A -1
C16 C 0.924(2) 0.316(4) -0.335(4) 0.042(10) Uani 0.5 1 d . U P A -1
H16A H 0.9343 0.3663 -0.2959 0.063 Uiso 0.5 1 calc R U P A -1
H16B H 0.8911 0.3171 -0.3399 0.063 Uiso 0.5 1 calc R U P A -1
H16C H 0.9363 0.3144 -0.4116 0.063 Uiso 0.5 1 calc R U P A -1
C17 C 1.0629(4) 0.2304(14) 0.2864(11) 0.040(6) Uani 0.5 1 d . U P A -1
C18 C 1.0891(4) 0.232(3) 0.1764(13) 0.056(11) Uani 0.5 1 d . U P A -1
H18A H 1.1210 0.2266 0.1930 0.084 Uiso 0.5 1 calc R U P A -1
H18B H 1.0835 0.2846 0.1366 0.084 Uiso 0.5 1 calc R U P A -1
H18C H 1.0798 0.1842 0.1289 0.084 Uiso 0.5 1 calc R U P A -1
C19 C 1.0750(11) 0.1496(17) 0.348(3) 0.063(8) Uani 0.5 1 d . U P A -1
H19A H 1.1075 0.1444 0.3523 0.094 Uiso 0.5 1 calc R U P A -1
H19B H 1.0627 0.1012 0.3068 0.094 Uiso 0.5 1 calc R U P A -1
H19C H 1.0625 0.1509 0.4244 0.094 Uiso 0.5 1 calc R U P A -1
C20 C 1.0776(8) 0.3066(16) 0.359(2) 0.050(7) Uani 0.5 1 d . U P A -1
H20A H 1.1098 0.3033 0.3728 0.075 Uiso 0.5 1 calc R U P A -1
H20B H 1.0616 0.3059 0.4310 0.075 Uiso 0.5 1 calc R U P A -1
H20C H 1.0708 0.3590 0.3185 0.075 Uiso 0.5 1 calc R U P A -1
O1C O 0.7954(4) -0.0660(9) 0.3975(11) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
O2C O 0.7593(4) -0.1174(9) 0.2117(13) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
O3C O 0.7898(4) -0.0729(9) 0.0085(11) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
O4C O 0.8797(4) -0.0346(9) -0.0164(11) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
O5C O 0.9242(4) 0.0236(9) 0.1824(12) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
O6C O 0.8855(5) -0.0276(9) 0.3997(11) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
C1C C 0.7575(6) -0.1186(13) 0.4044(17) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
H1CA H 0.7400 -0.1051 0.4731 0.086 Uiso 0.528(4) 1 calc R U P B 1
H1CB H 0.7667 -0.1784 0.4082 0.086 Uiso 0.528(4) 1 calc R U P B 1
C2C C 0.7298(7) -0.1033(15) 0.3002(14) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
H2CA H 0.7043 -0.1429 0.2967 0.086 Uiso 0.528(4) 1 calc R U P B 1
H2CB H 0.7183 -0.0449 0.2986 0.086 Uiso 0.528(4) 1 calc R U P B 1
C3C C 0.7294(7) -0.1121(16) 0.1205(15) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
H3CA H 0.7159 -0.0552 0.1181 0.086 Uiso 0.528(4) 1 calc R U P B 1
H3CB H 0.7051 -0.1537 0.1306 0.086 Uiso 0.528(4) 1 calc R U P B 1
C4C C 0.7534(7) -0.1292(13) 0.0125(18) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
H4CA H 0.7640 -0.1882 0.0104 0.086 Uiso 0.528(4) 1 calc R U P B 1
H4CB H 0.7333 -0.1198 -0.0528 0.086 Uiso 0.528(4) 1 calc R U P B 1
C5C C 0.8114(8) -0.0767(15) -0.0965(19) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
H5CA H 0.7897 -0.0614 -0.1562 0.086 Uiso 0.528(4) 1 calc R U P B 1
H5CB H 0.8209 -0.1356 -0.1104 0.086 Uiso 0.528(4) 1 calc R U P B 1
C6C C 0.8506(7) -0.0214(15) -0.1066(19) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
H6CA H 0.8662 -0.0331 -0.1785 0.086 Uiso 0.528(4) 1 calc R U P B 1
H6CB H 0.8409 0.0382 -0.1074 0.086 Uiso 0.528(4) 1 calc R U P B 1
C7C C 0.9194(6) 0.0176(14) -0.0200(19) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
H7CA H 0.9105 0.0774 -0.0283 0.086 Uiso 0.528(4) 1 calc R U P B 1
H7CB H 0.9374 0.0020 -0.0869 0.086 Uiso 0.528(4) 1 calc R U P B 1
C8C C 0.9466(7) 0.0082(16) 0.0821(15) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
H8CA H 0.9586 -0.0499 0.0843 0.086 Uiso 0.528(4) 1 calc R U P B 1
H8CB H 0.9723 0.0472 0.0770 0.086 Uiso 0.528(4) 1 calc R U P B 1
C9C C 0.9450(8) 0.0204(17) 0.2905(14) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
H9CA H 0.9700 0.0611 0.2898 0.086 Uiso 0.528(4) 1 calc R U P B 1
H9CB H 0.9582 -0.0365 0.2991 0.086 Uiso 0.528(4) 1 calc R U P B 1
C10C C 0.9172(7) 0.0380(13) 0.3956(18) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
H10A H 0.9361 0.0376 0.4641 0.086 Uiso 0.528(4) 1 calc R U P B 1
H10B H 0.9022 0.0934 0.3897 0.086 Uiso 0.528(4) 1 calc R U P B 1
C11C C 0.8552(7) -0.0113(13) 0.4907(18) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
H11A H 0.8398 0.0432 0.4791 0.086 Uiso 0.528(4) 1 calc R U P B 1
H11B H 0.8715 -0.0091 0.5634 0.086 Uiso 0.528(4) 1 calc R U P B 1
C12C C 0.8221(6) -0.0824(13) 0.4912(18) 0.0713(10) Uani 0.528(4) 1 d D . P B 1
H12A H 0.8373 -0.1375 0.4837 0.086 Uiso 0.528(4) 1 calc R U P B 1
H12B H 0.8043 -0.0823 0.5616 0.086 Uiso 0.528(4) 1 calc R U P B 1
O1CB O 0.7786(5) -0.1003(10) 0.3208(13) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
O2CB O 0.7768(5) -0.1210(10) 0.0924(12) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
O3CB O 0.8390(5) -0.0410(11) -0.0410(12) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
O4CB O 0.9170(5) 0.0092(11) 0.0544(13) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
O5CB O 0.9209(5) 0.0231(12) 0.2906(13) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
O6CB O 0.8525(5) -0.0403(11) 0.4247(11) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
C1CB C 0.7463(8) -0.1532(15) 0.2825(17) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
H1CC H 0.7180 -0.1441 0.3238 0.086 Uiso 0.472(4) 1 calc R U P B 2
H1CD H 0.7555 -0.2127 0.2917 0.086 Uiso 0.472(4) 1 calc R U P B 2
C2CB C 0.7414(8) -0.1324(18) 0.1655(18) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
H2CC H 0.7226 -0.1770 0.1320 0.086 Uiso 0.472(4) 1 calc R U P B 2
H2CD H 0.7237 -0.0798 0.1628 0.086 Uiso 0.472(4) 1 calc R U P B 2
C3CB C 0.7714(8) -0.1162(18) -0.0265(15) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
H3CC H 0.7505 -0.0696 -0.0435 0.086 Uiso 0.472(4) 1 calc R U P B 2
H3CD H 0.7572 -0.1691 -0.0526 0.086 Uiso 0.472(4) 1 calc R U P B 2
C4CB C 0.8123(8) -0.1031(15) -0.093(2) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
H4CC H 0.8292 -0.1566 -0.0980 0.086 Uiso 0.472(4) 1 calc R U P B 2
H4CD H 0.8044 -0.0850 -0.1704 0.086 Uiso 0.472(4) 1 calc R U P B 2
C5CB C 0.8753(7) -0.0271(16) -0.1133(19) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
H5CC H 0.8649 -0.0044 -0.1866 0.086 Uiso 0.472(4) 1 calc R U P B 2
H5CD H 0.8914 -0.0805 -0.1272 0.086 Uiso 0.472(4) 1 calc R U P B 2
C6CB C 0.9051(8) 0.0350(15) -0.0555(17) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
H6CC H 0.9325 0.0427 -0.1011 0.086 Uiso 0.472(4) 1 calc R U P B 2
H6CD H 0.8897 0.0901 -0.0512 0.086 Uiso 0.472(4) 1 calc R U P B 2
C7CB C 0.9518(7) 0.0499(16) 0.1054(18) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
H7CC H 0.9463 0.1113 0.1005 0.086 Uiso 0.472(4) 1 calc R U P B 2
H7CD H 0.9792 0.0378 0.0618 0.086 Uiso 0.472(4) 1 calc R U P B 2
C8CB C 0.9604(7) 0.0281(17) 0.2266(17) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
H8CC H 0.9761 -0.0267 0.2303 0.086 Uiso 0.472(4) 1 calc R U P B 2
H8CD H 0.9802 0.0713 0.2602 0.086 Uiso 0.472(4) 1 calc R U P B 2
C9CB C 0.9280(8) 0.0058(18) 0.3998(16) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
H9CC H 0.9494 0.0478 0.4297 0.086 Uiso 0.472(4) 1 calc R U P B 2
H9CD H 0.9425 -0.0501 0.4048 0.086 Uiso 0.472(4) 1 calc R U P B 2
C10B C 0.8876(7) 0.0051(16) 0.4761(19) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
H10C H 0.8953 -0.0213 0.5493 0.086 Uiso 0.472(4) 1 calc R U P B 2
H10D H 0.8778 0.0637 0.4910 0.086 Uiso 0.472(4) 1 calc R U P B 2
C11B C 0.8155(7) -0.0466(16) 0.490(2) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
H11C H 0.8015 0.0096 0.4975 0.086 Uiso 0.472(4) 1 calc R U P B 2
H11D H 0.8240 -0.0663 0.5661 0.086 Uiso 0.472(4) 1 calc R U P B 2
C12B C 0.7829(8) -0.1064(16) 0.4392(16) 0.0713(10) Uani 0.472(4) 1 d D . P B 2
H12C H 0.7921 -0.1646 0.4585 0.086 Uiso 0.472(4) 1 calc R U P B 2
H12D H 0.7533 -0.0965 0.4739 0.086 Uiso 0.472(4) 1 calc R U P B 2
O1S O 0.8993(5) -0.1653(9) 0.2213(11) 0.063(2) Uani 0.5 1 d D . P C -1
C1S C 0.8891(8) -0.2218(10) 0.3082(16) 0.063(2) Uani 0.5 1 d D . P C -1
H1SA H 0.8642 -0.2001 0.3550 0.075 Uiso 0.5 1 calc R U P C -1
H1SB H 0.9154 -0.2311 0.3573 0.075 Uiso 0.5 1 calc R U P C -1
C2S C 0.8758(9) -0.3026(13) 0.2492(15) 0.063(2) Uani 0.5 1 d D . P C -1
H2SA H 0.8469 -0.3235 0.2783 0.075 Uiso 0.5 1 calc R U P C -1
H2SB H 0.8987 -0.3467 0.2603 0.075 Uiso 0.5 1 calc R U P C -1
C3S C 0.8720(7) -0.2788(11) 0.1250(15) 0.063(2) Uani 0.5 1 d D . P C -1
H3SA H 0.8825 -0.3248 0.0753 0.075 Uiso 0.5 1 calc R U P C -1
H3SB H 0.8411 -0.2636 0.1044 0.075 Uiso 0.5 1 calc R U P C -1
C4S C 0.9022(7) -0.2044(12) 0.1198(15) 0.063(2) Uani 0.5 1 d D . P C -1
H4SA H 0.9333 -0.2226 0.1052 0.075 Uiso 0.5 1 calc R U P C -1
H4SB H 0.8928 -0.1658 0.0585 0.075 Uiso 0.5 1 calc R U P C -1
W1B W 0.7002(4) 0.2500 0.1748(11) 0.0277(2) Uani 0.0356(11) 2 d S T P D 3


_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 C1 1.892(7) . ?
W1 C1 1.892(7) 7_565 ?
W1 C2 1.947(13) 7_565 ?
W1 C2 1.947(13) . ?
W1 N2 2.133(9) . ?
W1 N1 2.154(9) . ?
K1 O5C 2.652(12) . ?
K1 O1CB 2.698(13) . ?
K1 O2CB 2.771(13) . ?
K1 O3C 2.788(12) . ?
K1 O6CB 2.792(13) . ?
K1 O5CB 2.794(14) . ?
K1 O4C 2.800(12) . ?
K1 O3CB 2.812(13) . ?
K1 O6C 2.823(12) . ?
K1 O1C 2.847(12) . ?
K1 O2C 2.880(11) . ?
K1 O1 2.884(7) . ?
O1 C1 1.204(9) . ?
O2 O2 0.50(4) 7_565 ?
O2 C2 1.193(15) . ?
O2 C2 1.28(2) 7_565 ?
C2 C2 0.42(6) 7_565 ?
C2 O2 1.28(2) 7_565 ?
N1 C3 1.373(13) . ?
N1 C7 1.408(12) . ?
N2 C12 1.355(13) . ?
N2 C8 1.406(12) . ?
C3 C4 1.329(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.447(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.349(13) . ?
C5 C13 1.507(16) . ?
C6 C7 1.438(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(14) . ?
C8 C9 1.452(14) . ?
C9 C10 1.378(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.427(14) . ?
C10 C17 1.538(16) . ?
C11 C12 1.361(14) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C16 1.52(3) . ?
C13 C15 1.537(18) . ?
C13 C14 1.54(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.52(3) . ?
C17 C18 1.522(19) . ?
C17 C20 1.55(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O1C C12C 1.393(15) . ?
O1C C1C 1.413(15) . ?
O2C C2C 1.390(16) . ?
O2C C3C 1.406(16) . ?
O3C C5C 1.403(17) . ?
O3C C4C 1.413(16) . ?
O4C C6C 1.394(16) . ?
O4C C7C 1.451(16) . ?
O5C C8C 1.385(16) . ?
O5C C9C 1.424(16) . ?
O6C C10C 1.409(17) . ?
O6C C11C 1.433(16) . ?
C1C C2C 1.507(17) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.492(17) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C C6C 1.473(17) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C7C C8C 1.467(17) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C9C C10C 1.524(17) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C10C H10A 0.9900 . ?
C10C H10B 0.9900 . ?
C11C C12C 1.502(17) . ?
C11C H11A 0.9900 . ?
C11C H11B 0.9900 . ?
C12C H12A 0.9900 . ?
C12C H12B 0.9900 . ?
O1CB C1CB 1.359(17) . ?
O1CB C12B 1.411(17) . ?
O2CB C2CB 1.380(17) . ?
O2CB C3CB 1.419(17) . ?
O3CB C5CB 1.402(17) . ?
O3CB C4CB 1.409(17) . ?
O4CB C7CB 1.367(17) . ?
O4CB C6CB 1.410(17) . ?
O5CB C9CB 1.339(17) . ?
O5CB C8CB 1.409(17) . ?
O6CB C11B 1.354(17) . ?
O6CB C10B 1.412(17) . ?
C1CB C2CB 1.431(18) . ?
C1CB H1CC 0.9900 . ?
C1CB H1CD 0.9900 . ?
C2CB H2CC 0.9900 . ?
C2CB H2CD 0.9900 . ?
C3CB C4CB 1.471(18) . ?
C3CB H3CC 0.9900 . ?
C3CB H3CD 0.9900 . ?
C4CB H4CC 0.9900 . ?
C4CB H4CD 0.9900 . ?
C5CB C6CB 1.497(18) . ?
C5CB H5CC 0.9900 . ?
C5CB H5CD 0.9900 . ?
C6CB H6CC 0.9900 . ?
C6CB H6CD 0.9900 . ?
C7CB C8CB 1.498(17) . ?
C7CB H7CC 0.9900 . ?
C7CB H7CD 0.9900 . ?
C8CB H8CC 0.9900 . ?
C8CB H8CD 0.9900 . ?
C9CB C10B 1.512(18) . ?
C9CB H9CC 0.9900 . ?
C9CB H9CD 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.489(18) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
O1S C4S 1.355(15) . ?
O1S C1S 1.397(16) . ?
C1S C2S 1.514(16) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.522(17) . ?
C2S K1 3.17(2) 7 ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.488(16) . ?
C3S K1 3.522(16) 7 ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?

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
C1 W1 C1 83.9(5) . 7_565 ?
C1 W1 C2 92.9(6) . 7_565 ?
C1 W1 C2 84.6(6) 7_565 7_565 ?
C1 W1 C2 84.6(6) . . ?
C1 W1 C2 92.9(6) 7_565 . ?
C2 W1 C2 12.4(16) 7_565 . ?
C1 W1 N2 136(2) . . ?
C1 W1 N2 140(2) 7_565 . ?
C2 W1 N2 93.6(5) 7_565 . ?
C2 W1 N2 93.1(5) . . ?
C1 W1 N1 98.1(7) . . ?
C1 W1 N1 104.1(7) 7_565 . ?
C2 W1 N1 166.6(4) 7_565 . ?
C2 W1 N1 163.0(8) . . ?
N2 W1 N1 73.1(3) . . ?
O1CB K1 O2CB 59.7(5) . . ?
O5C K1 O3C 122.8(4) . . ?
O1CB K1 O6CB 59.0(5) . . ?
O2CB K1 O6CB 116.1(5) . . ?
O1CB K1 O5CB 118.0(5) . . ?
O2CB K1 O5CB 154.0(5) . . ?
O6CB K1 O5CB 59.7(5) . . ?
O5C K1 O4C 63.2(4) . . ?
O3C K1 O4C 59.6(4) . . ?
O1CB K1 O3CB 118.8(5) . . ?
O2CB K1 O3CB 59.1(5) . . ?
O6CB K1 O3CB 160.9(5) . . ?
O5CB K1 O3CB 115.5(5) . . ?
O5C K1 O6C 64.8(4) . . ?
O3C K1 O6C 156.5(4) . . ?
O4C K1 O6C 122.5(4) . . ?
O5C K1 O1C 123.2(4) . . ?
O3C K1 O1C 109.7(4) . . ?
O4C K1 O1C 157.1(4) . . ?
O6C K1 O1C 58.5(4) . . ?
O5C K1 O2C 158.9(5) . . ?
O3C K1 O2C 56.1(4) . . ?
O4C K1 O2C 111.5(4) . . ?
O6C K1 O2C 108.1(4) . . ?
O1C K1 O2C 53.6(4) . . ?
O5C K1 O1 120.1(4) . . ?
O1CB K1 O1 84.3(4) . . ?
O2CB K1 O1 89.3(4) . . ?
O3C K1 O1 83.7(3) . . ?
O6CB K1 O1 101.4(4) . . ?
O5CB K1 O1 116.6(4) . . ?
O4C K1 O1 113.3(3) . . ?
O3CB K1 O1 97.1(4) . . ?
O6C K1 O1 112.7(3) . . ?
O1C K1 O1 83.4(3) . . ?
O2C K1 O1 80.9(3) . . ?
C1 O1 K1 91.8(5) . . ?
O2 O2 C2 88.1(10) 7_565 . ?
O2 O2 C2 68.9(18) 7_565 7_565 ?
C2 O2 C2 19(2) . 7_565 ?
O1 C1 W1 177.0(7) . . ?
O1 C1 K1 65.8(5) . . ?
W1 C1 K1 111.2(3) . . ?
C2 C2 O2 91.9(10) 7_565 . ?
C2 C2 O2 68.9(18) 7_565 7_565 ?
O2 C2 O2 23.0(16) . 7_565 ?
C2 C2 W1 83.8(8) 7_565 . ?
O2 C2 W1 174.0(14) . . ?
O2 C2 W1 152(3) 7_565 . ?
C3 N1 C7 116.2(9) . . ?
C3 N1 W1 125.5(7) . . ?
C7 N1 W1 118.1(6) . . ?
C12 N2 C8 116.0(9) . . ?
C12 N2 W1 125.1(7) . . ?
C8 N2 W1 118.8(6) . . ?
C4 C3 N1 125.4(9) . . ?
C4 C3 H3 117.3 . . ?
N1 C3 H3 117.3 . . ?
C3 C4 C5 120.0(10) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 116.5(10) . . ?
C6 C5 C13 123.2(10) . . ?
C4 C5 C13 120.0(9) . . ?
C5 C6 C7 122.4(9) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 N1 114.7(9) . . ?
C8 C7 C6 126.1(9) . . ?
N1 C7 C6 119.2(9) . . ?
C7 C8 N2 115.1(9) . . ?
C7 C8 C9 123.9(10) . . ?
N2 C8 C9 120.8(9) . . ?
C10 C9 C8 120.0(10) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 117.3(10) . . ?
C9 C10 C17 123.0(10) . . ?
C11 C10 C17 119.4(10) . . ?
C12 C11 C10 120.1(10) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N2 C12 C11 125.4(10) . . ?
N2 C12 H12 117.3 . . ?
C11 C12 H12 117.3 . . ?
C5 C13 C16 109(3) . . ?
C5 C13 C15 113.4(10) . . ?
C16 C13 C15 105(3) . . ?
C5 C13 C14 113(2) . . ?
C16 C13 C14 108.3(12) . . ?
C15 C13 C14 109(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 107(2) . . ?
C19 C17 C10 110.4(18) . . ?
C18 C17 C10 113.2(11) . . ?
C19 C17 C20 109.1(16) . . ?
C18 C17 C20 108.4(18) . . ?
C10 C17 C20 108.4(16) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12C O1C C1C 107.8(12) . . ?
C12C O1C K1 117.8(11) . . ?
C1C O1C K1 125.5(11) . . ?
C2C O2C C3C 99.4(14) . . ?
C2C O2C K1 119.2(12) . . ?
C3C O2C K1 115.8(12) . . ?
C5C O3C C4C 111.0(15) . . ?
C5C O3C K1 118.2(12) . . ?
C4C O3C K1 125.8(12) . . ?
C6C O4C C7C 113.8(15) . . ?
C6C O4C K1 112.8(13) . . ?
C7C O4C K1 109.1(12) . . ?
C8C O5C C9C 123.5(15) . . ?
C8C O5C K1 118.3(12) . . ?
C9C O5C K1 111.7(12) . . ?
C10C O6C C11C 108.7(14) . . ?
C10C O6C K1 104.8(12) . . ?
C11C O6C K1 108.5(12) . . ?
O1C C1C C2C 107.5(17) . . ?
O1C C1C H1CA 110.2 . . ?
C2C C1C H1CA 110.2 . . ?
O1C C1C H1CB 110.2 . . ?
C2C C1C H1CB 110.2 . . ?
H1CA C1C H1CB 108.5 . . ?
O2C C2C C1C 103.9(17) . . ?
O2C C2C H2CA 111.0 . . ?
C1C C2C H2CA 111.0 . . ?
O2C C2C H2CB 111.0 . . ?
C1C C2C H2CB 111.0 . . ?
H2CA C2C H2CB 109.0 . . ?
O2C C3C C4C 109.9(17) . . ?
O2C C3C H3CA 109.7 . . ?
C4C C3C H3CA 109.7 . . ?
O2C C3C H3CB 109.7 . . ?
C4C C3C H3CB 109.7 . . ?
H3CA C3C H3CB 108.2 . . ?
O3C C4C C3C 106.6(17) . . ?
O3C C4C H4CA 110.4 . . ?
C3C C4C H4CA 110.4 . . ?
O3C C4C H4CB 110.4 . . ?
C3C C4C H4CB 110.4 . . ?
H4CA C4C H4CB 108.6 . . ?
O3C C5C C6C 114.4(19) . . ?
O3C C5C H5CA 108.7 . . ?
C6C C5C H5CA 108.7 . . ?
O3C C5C H5CB 108.7 . . ?
C6C C5C H5CB 108.7 . . ?
H5CA C5C H5CB 107.6 . . ?
O4C C6C C5C 110.3(19) . . ?
O4C C6C H6CA 109.6 . . ?
C5C C6C H6CA 109.6 . . ?
O4C C6C H6CB 109.6 . . ?
C5C C6C H6CB 109.6 . . ?
H6CA C6C H6CB 108.1 . . ?
O4C C7C C8C 111.9(19) . . ?
O4C C7C H7CA 109.2 . . ?
C8C C7C H7CA 109.2 . . ?
O4C C7C H7CB 109.2 . . ?
C8C C7C H7CB 109.2 . . ?
H7CA C7C H7CB 107.9 . . ?
O5C C8C C7C 114.8(19) . . ?
O5C C8C K1 41.5(9) . . ?
C7C C8C K1 78.9(13) . . ?
O5C C8C H8CA 108.6 . . ?
C7C C8C H8CA 108.6 . . ?
K1 C8C H8CA 103.1 . . ?
O5C C8C H8CB 108.6 . . ?
C7C C8C H8CB 108.6 . . ?
K1 C8C H8CB 143.6 . . ?
H8CA C8C H8CB 107.5 . . ?
O5C C9C C10C 119.1(18) . . ?
O5C C9C K1 45.7(9) . . ?
C10C C9C K1 78.0(12) . . ?
O5C C9C H9CA 107.5 . . ?
C10C C9C H9CA 107.5 . . ?
K1 C9C H9CA 143.9 . . ?
O5C C9C H9CB 107.5 . . ?
C10C C9C H9CB 107.5 . . ?
K1 C9C H9CB 104.9 . . ?
H9CA C9C H9CB 107.0 . . ?
O6C C10C C9C 105.2(17) . . ?
O6C C10C K1 52.0(9) . . ?
C9C C10C K1 76.5(12) . . ?
O6C C10C H10A 110.7 . . ?
C9C C10C H10A 110.7 . . ?
K1 C10C H10A 162.7 . . ?
O6C C10C H10B 110.7 . . ?
C9C C10C H10B 110.7 . . ?
K1 C10C H10B 81.8 . . ?
H10A C10C H10B 108.8 . . ?
O6C C11C C12C 106.6(17) . . ?
O6C C11C H11A 110.4 . . ?
C12C C11C H11A 110.4 . . ?
O6C C11C H11B 110.4 . . ?
C12C C11C H11B 110.4 . . ?
H11A C11C H11B 108.6 . . ?
O1C C12C C11C 103.7(17) . . ?
O1C C12C H12A 111.0 . . ?
C11C C12C H12A 111.0 . . ?
O1C C12C H12B 111.0 . . ?
C11C C12C H12B 111.0 . . ?
H12A C12C H12B 109.0 . . ?
C1CB O1CB C12B 110.7(16) . . ?
C1CB O1CB K1 126.6(13) . . ?
C12B O1CB K1 121.8(13) . . ?
C2CB O2CB C3CB 122.9(17) . . ?
C2CB O2CB K1 108.5(14) . . ?
C3CB O2CB K1 118.3(14) . . ?
C5CB O3CB C4CB 106.5(16) . . ?
C5CB O3CB K1 125.9(13) . . ?
C4CB O3CB K1 122.0(14) . . ?
C7CB O4CB C6CB 117.6(17) . . ?
C7CB O4CB K1 115.5(13) . . ?
C6CB O4CB K1 110.9(13) . . ?
C9CB O5CB C8CB 113.3(17) . . ?
C9CB O5CB K1 119.5(14) . . ?
C8CB O5CB K1 122.6(12) . . ?
C11B O6CB C10B 113.7(17) . . ?
C11B O6CB K1 116.2(14) . . ?
C10B O6CB K1 117.5(13) . . ?
O1CB C1CB C2CB 105(2) . . ?
O1CB C1CB H1CC 110.8 . . ?
C2CB C1CB H1CC 110.8 . . ?
O1CB C1CB H1CD 110.8 . . ?
C2CB C1CB H1CD 110.8 . . ?
H1CC C1CB H1CD 108.9 . . ?
O2CB C2CB C1CB 124(2) . . ?
O2CB C2CB K1 49.3(11) . . ?
C1CB C2CB K1 86.8(15) . . ?
O2CB C2CB H2CC 106.3 . . ?
C1CB C2CB H2CC 106.3 . . ?
K1 C2CB H2CC 154.5 . . ?
O2CB C2CB H2CD 106.3 . . ?
C1CB C2CB H2CD 106.3 . . ?
K1 C2CB H2CD 90.0 . . ?
H2CC C2CB H2CD 106.4 . . ?
O2CB C3CB C4CB 116(2) . . ?
O2CB C3CB H3CC 108.2 . . ?
C4CB C3CB H3CC 108.2 . . ?
O2CB C3CB H3CD 108.2 . . ?
C4CB C3CB H3CD 108.2 . . ?
H3CC C3CB H3CD 107.4 . . ?
O3CB C4CB C3CB 110(2) . . ?
O3CB C4CB H4CC 109.7 . . ?
C3CB C4CB H4CC 109.7 . . ?
O3CB C4CB H4CD 109.7 . . ?
C3CB C4CB H4CD 109.7 . . ?
H4CC C4CB H4CD 108.2 . . ?
O3CB C5CB C6CB 106.8(18) . . ?
O3CB C5CB H5CC 110.4 . . ?
C6CB C5CB H5CC 110.4 . . ?
O3CB C5CB H5CD 110.4 . . ?
C6CB C5CB H5CD 110.4 . . ?
H5CC C5CB H5CD 108.6 . . ?
O4CB C6CB C5CB 112.4(19) . . ?
O4CB C6CB H6CC 109.1 . . ?
C5CB C6CB H6CC 109.1 . . ?
O4CB C6CB H6CD 109.1 . . ?
C5CB C6CB H6CD 109.1 . . ?
H6CC C6CB H6CD 107.9 . . ?
O4CB C7CB C8CB 116(2) . . ?
O4CB C7CB H7CC 108.2 . . ?
C8CB C7CB H7CC 108.2 . . ?
O4CB C7CB H7CD 108.2 . . ?
C8CB C7CB H7CD 108.2 . . ?
H7CC C7CB H7CD 107.3 . . ?
O5CB C8CB C7CB 112.5(19) . . ?
O5CB C8CB H8CC 109.1 . . ?
C7CB C8CB H8CC 109.1 . . ?
O5CB C8CB H8CD 109.1 . . ?
C7CB C8CB H8CD 109.1 . . ?
H8CC C8CB H8CD 107.8 . . ?
O5CB C9CB C10B 117(2) . . ?
O5CB C9CB H9CC 108.1 . . ?
C10B C9CB H9CC 108.1 . . ?
O5CB C9CB H9CD 108.1 . . ?
C10B C9CB H9CD 108.1 . . ?
H9CC C9CB H9CD 107.3 . . ?
O6CB C10B C9CB 110.1(19) . . ?
O6CB C10B H10C 109.6 . . ?
C9CB C10B H10C 109.6 . . ?
O6CB C10B H10D 109.6 . . ?
C9CB C10B H10D 109.6 . . ?
H10C C10B H10D 108.2 . . ?
O6CB C11B C12B 110.9(19) . . ?
O6CB C11B H11C 109.5 . . ?
C12B C11B H11C 109.5 . . ?
O6CB C11B H11D 109.5 . . ?
C12B C11B H11D 109.5 . . ?
H11C C11B H11D 108.1 . . ?
O1CB C12B C11B 114(2) . . ?
O1CB C12B H12C 108.6 . . ?
C11B C12B H12C 108.6 . . ?
O1CB C12B H12D 108.6 . . ?
C11B C12B H12D 108.6 . . ?
H12C C12B H12D 107.6 . . ?
C4S O1S C1S 111.9(16) . . ?
C4S O1S K1 107.8(12) . . ?
C1S O1S K1 116.9(12) . . ?
O1S C1S C2S 105.1(16) . . ?
O1S C1S H1SA 110.7 . . ?
C2S C1S H1SA 110.7 . . ?
O1S C1S H1SB 110.7 . . ?
C2S C1S H1SB 110.7 . . ?
H1SA C1S H1SB 108.8 . . ?
C1S C2S C3S 104.8(16) . . ?
C1S C2S K1 164.0(13) . 7 ?
C3S C2S K1 90.1(10) . 7 ?
C1S C2S H2SA 110.8 . . ?
C3S C2S H2SA 110.8 . . ?
K1 C2S H2SA 57.0 7 . ?
C1S C2S H2SB 110.8 . . ?
C3S C2S H2SB 110.8 . . ?
K1 C2S H2SB 68.1 7 . ?
H2SA C2S H2SB 108.9 . . ?
C4S C3S C2S 101.1(16) . . ?
C4S C3S K1 157.1(14) . 7 ?
C2S C3S K1 64.3(9) . 7 ?
C4S C3S H3SA 111.6 . . ?
C2S C3S H3SA 111.6 . . ?
K1 C3S H3SA 62.8 7 . ?
C4S C3S H3SB 111.6 . . ?
C2S C3S H3SB 111.6 . . ?
K1 C3S H3SB 90.8 7 . ?
H3SA C3S H3SB 109.4 . . ?
O1S C4S C3S 106.6(15) . . ?
O1S C4S H4SA 110.4 . . ?
C3S C4S H4SA 110.4 . . ?
O1S C4S H4SB 110.4 . . ?
C3S C4S H4SB 110.4 . . ?
H4SA C4S H4SB 108.6 . . ?

_refine_diff_density_max         2.145
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.159

_shelxl_version_number           2012-9



_database_code_depnum_ccdc_archive 'CCDC 967673'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_kag4_19_0ma
_audit_creation_date             2013-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H24 N2 O4 W'
_chemical_formula_sum            'C22 H24 N2 O4 W'
_chemical_formula_weight         564.28
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.8251(9)
_cell_length_b                   11.6986(6)
_cell_length_c                   21.3193(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4445.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9133
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.337
_cell_measurement_theta_min      2.226
_shelx_estimated_absorpt_T_max   0.421
_shelx_estimated_absorpt_T_min   0.146
_exptl_absorpt_coefficient_mu    5.225
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1127 before and 0.0466 after correction.
The Ratio of minimum to maximum transmission is 0.6395.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Violet
_exptl_crystal_colour_primary    Violet
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49764
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_min         1.910
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 APEX'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4051
_reflns_number_total             4560
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker APEX2 v2012.10-0 (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_computing_structure_solution    
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0159
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+3.4013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0387
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5(0.023) H6(0.023) H8(0.017) H11(0.017) H13(0.02) H14(0.019)
 H16A(0.034) H16B(0.034) H16C(0.034) H17A(0.038) H17B(0.038) H17C(0.038)
 H18A(0.041) H18B(0.041) H18C(0.041) H20A(0.049) H20B(0.049) H20C(0.049)
 H21A(0.046) H21B(0.046) H21C(0.046) H22A(0.047) H22B(0.047) H22C(0.047)
 Fixed X: H5(0.0301) H6(-0.0308) H8(-0.1587) H11(-0.1855) H13(-0.1308) H14(-
 0.036) H16A(-0.2439) H16B(-0.2294) H16C(-0.1937) H17A(-0.1139) H17B(-0.182)
 H17C(-0.1947) H18A(-0.0643) H18B(-0.0989) H18C(-0.0336) H20A(-0.304) H20B(-
 0.3459) H20C(-0.3172) H21A(-0.1614) H21B(-0.2485) H21C(-0.2124) H22A(-0.2466)
 H22B(-0.2773) H22C(-0.1891)
 Fixed Y: H5(0.8009) H6(0.7923) H8(1.0594) H11(1.1734) H13(1.2747) H14(1.1407)
 H16A(0.9748) H16B(0.9981) H16C(1.0813) H17A(0.7568) H17B(0.8063) H17C(0.7736)
 H18A(1.0514) H18B(0.9737) H18C(0.9244) H20A(1.2306) H20B(1.3314) H20C(1.2212)
 H21A(1.4443) H21B(1.4736) H21C(1.3681) H22A(1.3544) H22B(1.4598) H22C(1.4452)
 Fixed Z: H5(0.2407) H6(0.1461) H8(0.2003) H11(0.2767) H13(0.452) H14(0.452)
 H16A(0.1239) H16B(0.051) H16C(0.1025) H17A(0.0752) H17B(0.0344) H17C(0.1066)
 H18A(0.0616) H18B(0.007) H18C(0.0508) H20A(0.3079) H20B(0.3445) H20C(0.3819)
 H21A(0.3102) H21B(0.3018) H21C(0.2648) H22A(0.4544) H22B(0.414) H22C(0.4254)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.04242(2) 0.95471(2) 0.36378(2) 0.01302(4) Uani 1 1 d . . . . .
O1 O -0.03155(10) 0.75524(16) 0.44407(9) 0.0310(4) Uani 1 1 d . . . . .
O2 O 0.12122(9) 1.02944(14) 0.48845(7) 0.0242(4) Uani 1 1 d . . . . .
O3 O 0.16438(9) 0.76813(14) 0.33931(8) 0.0232(4) Uani 1 1 d . . . . .
O4 O 0.16178(9) 1.11517(14) 0.29642(8) 0.0254(4) Uani 1 1 d . . . . .
N1 N -0.02428(10) 0.93283(15) 0.27651(8) 0.0143(4) Uani 1 1 d . . . . .
N2 N -0.05256(10) 1.07845(17) 0.36682(8) 0.0137(4) Uani 1 1 d . . . . .
C1 C -0.01048(12) 0.8299(2) 0.41403(10) 0.0191(5) Uani 1 1 d . . . . .
C2 C 0.09273(12) 1.0000(2) 0.44224(10) 0.0173(5) Uani 1 1 d . . . . .
C3 C 0.11916(12) 0.83826(19) 0.34924(10) 0.0171(5) Uani 1 1 d . . . . .
C4 C 0.11472(12) 1.06234(19) 0.31906(10) 0.0171(5) Uani 1 1 d . . . . .
C5 C -0.00832(13) 0.8550(2) 0.23229(10) 0.0195(5) Uani 1 1 d . . . . .
H5 H 0.0301 0.8009 0.2407 0.023 Uiso 1 1 calc R U . . .
C6 C -0.04454(12) 0.8495(2) 0.17551(11) 0.0193(5) Uani 1 1 d . . . . .
H6 H -0.0308 0.7923 0.1461 0.023 Uiso 1 1 calc R U . . .
C7 C -0.10126(12) 0.92691(19) 0.16066(10) 0.0153(4) Uani 1 1 d . . . . .
C8 C -0.11952(12) 1.00588(19) 0.20738(10) 0.0140(4) Uani 1 1 d . . . . .
H8 H -0.1587 1.0594 0.2003 0.017 Uiso 1 1 calc R U . . .
C9 C -0.08115(12) 1.00715(19) 0.26409(10) 0.0142(4) Uani 1 1 d . . . . .
C10 C -0.09783(12) 1.08814(18) 0.31575(10) 0.0133(4) Uani 1 1 d . . . . .
C11 C -0.15519(12) 1.16842(18) 0.31321(10) 0.0143(4) Uani 1 1 d . . . . .
H11 H -0.1855 1.1734 0.2767 0.017 Uiso 1 1 calc R U . . .
C12 C -0.16905(12) 1.24204(19) 0.36359(10) 0.0151(4) Uani 1 1 d . . . . .
C13 C -0.12317(12) 1.22836(19) 0.41596(10) 0.0167(4) Uani 1 1 d . . . . .
H13 H -0.1308 1.2747 0.4520 0.020 Uiso 1 1 calc R U . . .
C14 C -0.06657(12) 1.14761(19) 0.41569(10) 0.0161(4) Uani 1 1 d . . . . .
H14 H -0.0360 1.1407 0.4520 0.019 Uiso 1 1 calc R U . . .
C15 C -0.13726(12) 0.92705(19) 0.09551(10) 0.0172(5) Uani 1 1 d . . . . .
C16 C -0.20733(13) 1.0020(2) 0.09299(11) 0.0226(5) Uani 1 1 d . . . . .
H16A H -0.2439 0.9748 0.1239 0.034 Uiso 1 1 calc R U . . .
H16B H -0.2294 0.9981 0.0510 0.034 Uiso 1 1 calc R U . . .
H16C H -0.1937 1.0813 0.1025 0.034 Uiso 1 1 calc R U . . .
C17 C -0.15894(14) 0.8049(2) 0.07617(11) 0.0256(5) Uani 1 1 d . . . . .
H17A H -0.1139 0.7568 0.0752 0.038 Uiso 1 1 calc R U . . .
H17B H -0.1820 0.8063 0.0344 0.038 Uiso 1 1 calc R U . . .
H17C H -0.1947 0.7736 0.1066 0.038 Uiso 1 1 calc R U . . .
C18 C -0.07816(14) 0.9733(2) 0.04955(11) 0.0274(6) Uani 1 1 d . . . . .
H18A H -0.0643 1.0514 0.0616 0.041 Uiso 1 1 calc R U . . .
H18B H -0.0989 0.9737 0.0070 0.041 Uiso 1 1 calc R U . . .
H18C H -0.0336 0.9244 0.0508 0.041 Uiso 1 1 calc R U . . .
C19 C -0.23054(13) 1.3325(2) 0.35893(10) 0.0190(5) Uani 1 1 d . . . . .
C20 C -0.30623(14) 1.2736(2) 0.34726(14) 0.0323(6) Uani 1 1 d . . . . .
H20A H -0.3040 1.2306 0.3079 0.049 Uiso 1 1 calc R U . . .
H20B H -0.3459 1.3314 0.3445 0.049 Uiso 1 1 calc R U . . .
H20C H -0.3172 1.2212 0.3819 0.049 Uiso 1 1 calc R U . . .
C21 C -0.21147(15) 1.4117(2) 0.30399(12) 0.0309(6) Uani 1 1 d . . . . .
H21A H -0.1614 1.4443 0.3102 0.046 Uiso 1 1 calc R U . . .
H21B H -0.2485 1.4736 0.3018 0.046 Uiso 1 1 calc R U . . .
H21C H -0.2124 1.3681 0.2648 0.046 Uiso 1 1 calc R U . . .
C22 C -0.23643(15) 1.4044(2) 0.41852(12) 0.0310(6) Uani 1 1 d . . . . .
H22A H -0.2466 1.3544 0.4544 0.047 Uiso 1 1 calc R U . . .
H22B H -0.2773 1.4598 0.4140 0.047 Uiso 1 1 calc R U . . .
H22C H -0.1891 1.4452 0.4254 0.047 Uiso 1 1 calc R 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 N1 2.2228(18) . ?
W1 N2 2.2285(19) . ?
W1 C1 2.042(2) . ?
W1 C2 1.970(2) . ?
W1 C3 1.955(2) . ?
W1 C4 2.038(2) . ?
O1 C1 1.146(3) . ?
O2 C2 1.161(3) . ?
O3 C3 1.169(3) . ?
O4 C4 1.148(3) . ?
N1 C5 1.341(3) . ?
N1 C9 1.361(3) . ?
N2 C10 1.360(3) . ?
N2 C14 1.343(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(3) . ?
C7 C8 1.397(3) . ?
C7 C15 1.530(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C9 C10 1.483(3) . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(3) . ?
C12 C13 1.393(3) . ?
C12 C19 1.527(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.527(3) . ?
C15 C17 1.537(3) . ?
C15 C18 1.537(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.535(3) . ?
C19 C21 1.532(3) . ?
C19 C22 1.527(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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 W1 N2 72.11(6) . . ?
C1 W1 N1 96.30(8) . . ?
C1 W1 N2 95.65(8) . . ?
C2 W1 N1 170.05(8) . . ?
C2 W1 N2 98.43(8) . . ?
C2 W1 C1 87.53(9) . . ?
C2 W1 C4 86.75(9) . . ?
C3 W1 N1 99.28(8) . . ?
C3 W1 N2 171.38(8) . . ?
C3 W1 C1 84.72(9) . . ?
C3 W1 C2 90.19(9) . . ?
C3 W1 C4 85.06(9) . . ?
C4 W1 N1 91.02(8) . . ?
C4 W1 N2 95.32(8) . . ?
C4 W1 C1 168.27(9) . . ?
C5 N1 W1 123.59(15) . . ?
C5 N1 C9 117.04(19) . . ?
C9 N1 W1 119.18(14) . . ?
C10 N2 W1 118.80(14) . . ?
C14 N2 W1 123.73(14) . . ?
C14 N2 C10 117.43(19) . . ?
O1 C1 W1 171.6(2) . . ?
O2 C2 W1 178.1(2) . . ?
O3 C3 W1 178.56(19) . . ?
O4 C4 W1 172.27(19) . . ?
N1 C5 H5 118.2 . . ?
N1 C5 C6 123.5(2) . . ?
C6 C5 H5 118.2 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(2) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C8 115.9(2) . . ?
C6 C7 C15 120.7(2) . . ?
C8 C7 C15 123.3(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
N1 C9 C8 121.9(2) . . ?
N1 C9 C10 114.38(18) . . ?
C8 C9 C10 123.68(19) . . ?
N2 C10 C9 114.99(19) . . ?
N2 C10 C11 121.62(19) . . ?
C11 C10 C9 123.39(19) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.1(2) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C19 120.24(19) . . ?
C13 C12 C11 116.2(2) . . ?
C13 C12 C19 123.6(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
N2 C14 C13 123.4(2) . . ?
N2 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C7 C15 C17 110.36(18) . . ?
C7 C15 C18 106.96(18) . . ?
C16 C15 C7 112.06(18) . . ?
C16 C15 C17 108.61(19) . . ?
C16 C15 C18 109.62(19) . . ?
C18 C15 C17 109.20(19) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 C20 109.3(2) . . ?
C12 C19 C21 108.05(18) . . ?
C12 C19 C22 112.15(19) . . ?
C21 C19 C20 110.0(2) . . ?
C22 C19 C20 108.8(2) . . ?
C22 C19 C21 108.5(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_database_code_depnum_ccdc_archive 'CCDC 967674'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_MC_Wbipy_anion
_audit_creation_date             2013-09-13
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_formula_moiety         'C30 H40 K N2 O11 W'
_chemical_formula_sum            'C30 H40 K N2 O11 W'
_chemical_formula_weight         827.60
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
K 0.21174 0.26561 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
O 0.01158 0.00611 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
N 0.00653 0.00323 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
W -0.66836 6.76498 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_cell_length_a                   12.2130(3)
_cell_length_b                   18.7469(5)
_cell_length_c                   15.4880(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.674(1)
_cell_angle_gamma                90
_cell_volume                     3378.69(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_exptl_absorpt_coefficient_mu    3.601
_exptl_crystal_density_diffrn    1.6269
_exptl_crystal_F_000             1659.0286
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31036
_diffrn_reflns_theta_full        25.4121
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.75
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9969
_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_temperature      100
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5323
_reflns_number_total             6209
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_refine_diff_density_max         1.0803
_refine_diff_density_min         -0.5909
_refine_diff_density_rms         0.1721
_refine_ls_d_res_high            0.8281
_refine_ls_d_res_low             11.6365
_refine_ls_goodness_of_fit_ref   0.7312
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      0.7312
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0898
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C30(H30a,H30b), C29(H29a,H29b), C28(H28a,H28b), C27(H27a,H27b), C20(H20a,
 H20b), C19(H19a,H19b), C18(H18a,H18b), C17(H17a,H17b), C16(H16a,H16b),
 C15(H15a,H15b), C26(H26a,H26b), C25(H25a,H25b), C24(H24a,H24b), C23(H23a,H23b),
  C22(H22a,H22b), C21(H21a,H21b)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C12(H12), C11(H11), C5(H5), C6(H6), C7(H7), C8(H8)
;
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_refinement_flags_posn
W1 W 0.526453(12) 1.038089(7) 0.254065(9) 0.01685(8) Uani 1.000000 .
K1 K 0.91950(7) 0.87750(4) 0.25653(6) 0.02127(18) Uani 1.000000 .
O3 O 0.5244(2) 1.16045(15) 0.11643(18) 0.0286(6) Uani 1.000000 .
O2 O 0.6517(2) 1.15389(15) 0.39525(18) 0.0278(6) Uani 1.000000 .
O4 O 0.2924(2) 1.11265(15) 0.2512(2) 0.0332(7) Uani 1.000000 .
O1 O 0.7772(3) 0.99649(16) 0.2508(3) 0.0438(9) Uani 1.000000 .
O5 O 1.1318(2) 0.92935(15) 0.25482(18) 0.0257(6) Uani 1.000000 .
O6 O 1.0744(2) 0.92615(17) 0.42011(19) 0.0295(6) Uani 1.000000 .
O7 O 0.8877(2) 0.83753(15) 0.42439(18) 0.0278(6) Uani 1.000000 .
O8 O 0.7145(2) 0.81724(15) 0.25861(19) 0.0269(6) Uani 1.000000 .
O9 O 0.7643(2) 0.83342(14) 0.09245(18) 0.0253(6) Uani 1.000000 .
O10 O 0.9552(2) 0.91815(15) 0.08973(18) 0.0260(6) Uani 1.000000 .
O11 O 1.0225(3) 0.7515(2) 0.2638(4) 0.0854(19) Uani 1.000000 .
N1 N 0.4382(3) 0.95307(16) 0.1590(2) 0.0204(7) Uani 1.000000 .
N2 N 0.5076(3) 0.94610(17) 0.3379(2) 0.0176(7) Uani 1.000000 .
C4 C 0.3753(3) 1.0823(2) 0.2540(3) 0.0203(8) Uani 1.000000 .
C2 C 0.6049(3) 1.1098(2) 0.3453(3) 0.0193(8) Uani 1.000000 .
C3 C 0.5261(3) 1.1134(2) 0.1661(3) 0.0205(8) Uani 1.000000 .
C1 C 0.6843(3) 1.0073(2) 0.2513(3) 0.0241(9) Uani 1.000000 .
C5 C 0.4027(4) 0.9596(2) 0.0680(3) 0.0244(9) Uani 1.000000 .
C6 C 0.3447(3) 0.9078(2) 0.0104(3) 0.0314(10) Uani 1.000000 .
C7 C 0.3243(4) 0.8419(2) 0.0474(3) 0.0322(10) Uani 1.000000 .
C8 C 0.3594(3) 0.8336(2) 0.1379(3) 0.0277(9) Uani 1.000000 .
C9 C 0.4160(3) 0.8902(2) 0.1977(3) 0.0232(8) Uani 1.000000 .
C10 C 0.4516(3) 0.88654(19) 0.2922(3) 0.0196(8) Uani 1.000000 .
C11 C 0.4323(3) 0.8271(2) 0.3437(3) 0.0246(9) Uani 1.000000 .
C12 C 0.4673(3) 0.8283(2) 0.4354(3) 0.0263(9) Uani 1.000000 .
C13 C 0.5245(3) 0.8894(2) 0.4811(3) 0.0274(9) Uani 1.000000 .
C14 C 0.5425(3) 0.9454(2) 0.4297(3) 0.0226(9) Uani 1.000000 .
C15 C 1.0665(4) 0.8920(3) 0.4999(3) 0.0385(11) Uani 1.000000 .
C16 C 0.9420(4) 0.8863(3) 0.4949(3) 0.0359(10) Uani 1.000000 .
C17 C 0.7701(3) 0.8252(2) 0.4178(3) 0.0318(10) Uani 1.000000 .
C18 C 0.7182(3) 0.7786(2) 0.3380(3) 0.0277(9) Uani 1.000000 .
C19 C 0.6557(3) 0.7796(2) 0.1778(3) 0.0292(9) Uani 1.000000 .
C20 C 0.6503(3) 0.8261(2) 0.0983(3) 0.0297(9) Uani 1.000000 .
C21 C 0.7670(4) 0.8755(2) 0.0167(3) 0.0321(10) Uani 1.000000 .
C22 C 0.8888(4) 0.8780(2) 0.0145(3) 0.0318(10) Uani 1.000000 .
C23 C 1.0730(3) 0.9214(2) 0.0938(3) 0.0278(9) Uani 1.000000 .
C24 C 1.1366(4) 0.9645(2) 0.1744(3) 0.0258(9) Uani 1.000000 .
C25 C 1.1958(4) 0.9664(2) 0.3338(3) 0.0274(9) Uani 1.000000 .
C26 C 1.1896(3) 0.9257(2) 0.4160(3) 0.0302(9) Uani 1.000000 .
C27 C 1.1178(5) 0.7412(3) 0.2301(4) 0.0513(14) Uani 1.000000 .
C28 C 1.1729(4) 0.6760(3) 0.2716(4) 0.0499(14) Uani 1.000000 .
C29 C 1.0782(4) 0.6329(3) 0.2901(4) 0.0495(14) Uani 1.000000 .
C30 C 1.0010(6) 0.6884(3) 0.3042(7) 0.099(3) Uani 1.000000 .
H14 H 0.5818(3) 0.9862(2) 0.4605(3) 0.0271(10) Uiso 1.000000 R
H13 H 0.5498(3) 0.8916(2) 0.5454(3) 0.0328(11) Uiso 1.000000 R
H12 H 0.4535(3) 0.7886(2) 0.4687(3) 0.0315(11) Uiso 1.000000 R
H11 H 0.3943(3) 0.7860(2) 0.3130(3) 0.0296(10) Uiso 1.000000 R
H5 H 0.4190(4) 1.0029(2) 0.0426(3) 0.0293(11) Uiso 1.000000 R
H6 H 0.3186(3) 0.9157(2) -0.0531(3) 0.0377(12) Uiso 1.000000 R
H7 H 0.2864(4) 0.8042(2) 0.0090(3) 0.0386(12) Uiso 1.000000 R
H8 H 0.3464(3) 0.7894(2) 0.1630(3) 0.0333(11) Uiso 1.000000 R
H30a H 1.0146(6) 0.6960(3) 0.3699(7) 0.119(4) Uiso 1.000000 R
H30b H 0.9201(6) 0.6736(3) 0.2768(7) 0.119(4) Uiso 1.000000 R
H29a H 1.0392(4) 0.6021(3) 0.2379(4) 0.0594(17) Uiso 1.000000 R
H29b H 1.1081(4) 0.6028(3) 0.3448(4) 0.0594(17) Uiso 1.000000 R
H28a H 1.2066(4) 0.6501(3) 0.2301(4) 0.0599(17) Uiso 1.000000 R
H28b H 1.2344(4) 0.6864(3) 0.3287(4) 0.0599(17) Uiso 1.000000 R
H27a H 1.0915(5) 0.7367(3) 0.1633(4) 0.0615(16) Uiso 1.000000 R
H27b H 1.1718(5) 0.7819(3) 0.2470(4) 0.0615(16) Uiso 1.000000 R
H20a H 0.6188(3) 0.8735(2) 0.1062(3) 0.0357(11) Uiso 1.000000 R
H20b H 0.5997(3) 0.8043(2) 0.0421(3) 0.0357(11) Uiso 1.000000 R
H19a H 0.6969(3) 0.7348(2) 0.1740(3) 0.0351(11) Uiso 1.000000 R
H19b H 0.5770(3) 0.7673(2) 0.1782(3) 0.0351(11) Uiso 1.000000 R
H18a H 0.6395(3) 0.7644(2) 0.3365(3) 0.0332(11) Uiso 1.000000 R
H18b H 0.7649(3) 0.7349(2) 0.3419(3) 0.0332(11) Uiso 1.000000 R
H17a H 0.7647(3) 0.8019(2) 0.4737(3) 0.0381(12) Uiso 1.000000 R
H17b H 0.7282(3) 0.8712(2) 0.4106(3) 0.0381(12) Uiso 1.000000 R
H16a H 0.9047(4) 0.9336(3) 0.4821(3) 0.0431(13) Uiso 1.000000 R
H16b H 0.9350(4) 0.8690(3) 0.5534(3) 0.0431(13) Uiso 1.000000 R
H15a H 1.1012(4) 0.8438(3) 0.5050(3) 0.0462(13) Uiso 1.000000 R
H15b H 1.1087(4) 0.9200(3) 0.5539(3) 0.0462(13) Uiso 1.000000 R
H26a H 1.2414(3) 0.9479(2) 0.4714(3) 0.0363(11) Uiso 1.000000 R
H26b H 1.2152(3) 0.8759(2) 0.4128(3) 0.0363(11) Uiso 1.000000 R
H25a H 1.2769(4) 0.9709(2) 0.3346(3) 0.0329(11) Uiso 1.000000 R
H25b H 1.1640(4) 1.0149(2) 0.3341(3) 0.0329(11) Uiso 1.000000 R
H24a H 1.1016(4) 1.0125(2) 0.1707(3) 0.0309(11) Uiso 1.000000 R
H24b H 1.2176(4) 0.9704(2) 0.1757(3) 0.0309(11) Uiso 1.000000 R
H23a H 1.1056(3) 0.8726(2) 0.0988(3) 0.0334(11) Uiso 1.000000 R
H23b H 1.0806(3) 0.9436(2) 0.0379(3) 0.0334(11) Uiso 1.000000 R
H22a H 0.8919(4) 0.9005(2) -0.0426(3) 0.0381(12) Uiso 1.000000 R
H22b H 0.9200(4) 0.8290(2) 0.0172(3) 0.0381(12) Uiso 1.000000 R
H21a H 0.7169(4) 0.8541(2) -0.0400(3) 0.0386(12) Uiso 1.000000 R
H21b H 0.7391(4) 0.9243(2) 0.0224(3) 0.0386(12) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 N1 2.215(3) .
W1 N2 2.212(3) .
W1 C4 2.024(4) .
W1 C2 1.975(4) .
W1 C3 1.961(4) .
W1 C1 2.025(4) .
K1 O1 2.813(3) .
K1 O5 2.777(3) .
K1 O6 2.814(3) .
K1 O7 2.843(3) .
K1 O8 2.755(3) .
K1 O9 2.794(3) .
K1 O10 2.851(3) .
K1 O11 2.662(4) .
O3 C3 1.166(5) .
O2 C2 1.158(5) .
O4 C4 1.151(5) .
O1 C1 1.155(5) .
O5 C24 1.426(5) .
O5 C25 1.417(5) .
O6 C15 1.421(5) .
O6 C26 1.428(5) .
O7 C16 1.424(5) .
O7 C17 1.428(5) .
O8 C18 1.416(5) .
O8 C19 1.426(5) .
O9 C20 1.429(5) .
O9 C21 1.422(5) .
O10 C22 1.417(5) .
O10 C23 1.422(4) .
O11 C27 1.427(6) .
O11 C30 1.400(8) .
N1 C5 1.347(6) .
N1 C9 1.386(5) .
N2 C10 1.386(5) .
N2 C14 1.355(5) .
C5 C6 1.362(6) .
C6 C7 1.415(6) .
C7 C8 1.344(6) .
C8 C9 1.439(5) .
C9 C10 1.397(6) .
C10 C11 1.430(5) .
C11 C12 1.353(6) .
C12 C13 1.413(6) .
C13 C14 1.376(6) .
C15 C16 1.503(6) .
C17 C18 1.490(6) .
C19 C20 1.493(6) .
C21 C22 1.499(6) .
C23 C24 1.493(6) .
C25 C26 1.505(6) .
C27 C28 1.448(7) .
C28 C29 1.508(7) .
C29 C30 1.465(7) .

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
N2 W1 N1 73.33(14) . .
C4 W1 N1 91.99(14) . .
C4 W1 N2 93.57(13) . .
C2 W1 N1 176.34(13) . .
C2 W1 N2 103.01(13) . .
C2 W1 C4 88.03(15) . .
C3 W1 N1 99.09(14) . .
C3 W1 N2 171.99(14) . .
C3 W1 C4 83.97(15) . .
C3 W1 C2 84.56(15) . .
C1 W1 N1 93.15(14) . .
C1 W1 N2 93.42(14) . .
C1 W1 C4 172.27(15) . .
C1 W1 C2 87.20(15) . .
C1 W1 C3 89.53(15) . .
O5 K1 O1 106.97(9) . .
O6 K1 O1 90.64(10) . .
O6 K1 O5 61.36(8) . .
O7 K1 O1 89.03(10) . .
O7 K1 O5 119.21(8) . .
O7 K1 O6 60.22(8) . .
O8 K1 O1 76.75(9) . .
O8 K1 O5 176.28(9) . .
O8 K1 O6 119.15(8) . .
O8 K1 O7 60.30(8) . .
O9 K1 O1 87.94(10) . .
O9 K1 O5 118.19(8) . .
O9 K1 O6 178.29(9) . .
O9 K1 O7 120.69(8) . .
O9 K1 O8 61.42(8) . .
O10 K1 O1 91.30(10) . .
O10 K1 O5 59.84(8) . .
O10 K1 O6 118.89(9) . .
O10 K1 O7 179.05(8) . .
O10 K1 O8 120.64(8) . .
O10 K1 O9 60.21(8) . .
O11 K1 O1 169.88(11) . .
O11 K1 O5 83.14(11) . .
O11 K1 O6 94.00(14) . .
O11 K1 O7 85.49(12) . .
O11 K1 O8 93.14(11) . .
O11 K1 O9 87.55(13) . .
O11 K1 O10 94.32(12) . .
C1 O1 K1 137.6(3) . .
C24 O5 K1 117.1(2) . .
C25 O5 K1 115.8(2) . .
C25 O5 C24 111.7(3) . .
C15 O6 K1 115.6(2) . .
C26 O6 K1 111.1(2) . .
C26 O6 C15 111.4(3) . .
C16 O7 K1 111.8(2) . .
C17 O7 K1 113.0(2) . .
C17 O7 C16 112.5(3) . .
C18 O8 K1 115.5(2) . .
C19 O8 K1 114.2(2) . .
C19 O8 C18 112.5(3) . .
C20 O9 K1 112.1(2) . .
C21 O9 K1 114.0(2) . .
C21 O9 C20 111.9(3) . .
C22 O10 K1 113.4(2) . .
C23 O10 K1 113.7(2) . .
C23 O10 C22 112.2(3) . .
C27 O11 K1 122.1(3) . .
C30 O11 K1 128.2(3) . .
C30 O11 C27 109.5(4) . .
C5 N1 W1 124.6(3) . .
C9 N1 W1 116.3(3) . .
C9 N1 C5 119.1(3) . .
C10 N2 W1 116.8(2) . .
C14 N2 W1 124.6(3) . .
C14 N2 C10 118.5(3) . .
O4 C4 W1 174.2(3) . .
O2 C2 W1 176.5(3) . .
O3 C3 W1 176.8(3) . .
O1 C1 W1 173.5(3) . .
C6 C5 N1 124.0(4) . .
C7 C6 C5 118.5(4) . .
C8 C7 C6 118.9(4) . .
C9 C8 C7 121.6(4) . .
C8 C9 N1 117.9(4) . .
C10 C9 N1 117.2(3) . .
C10 C9 C8 125.0(4) . .
C9 C10 N2 116.3(3) . .
C11 C10 N2 118.8(3) . .
C11 C10 C9 124.9(4) . .
C12 C11 C10 121.3(4) . .
C13 C12 C11 119.3(4) . .
C14 C13 C12 118.0(4) . .
C13 C14 N2 124.0(4) . .
C16 C15 O6 108.8(4) . .
C15 C16 O7 108.2(4) . .
C18 C17 O7 108.6(3) . .
C17 C18 O8 108.3(3) . .
C20 C19 O8 108.6(3) . .
C19 C20 O9 108.0(3) . .
C22 C21 O9 108.0(3) . .
C21 C22 O10 108.8(3) . .
C24 C23 O10 108.8(3) . .
C23 C24 O5 109.3(3) . .
C26 C25 O5 109.0(3) . .
C25 C26 O6 109.8(3) . .
C28 C27 O11 105.8(4) . .
C29 C28 C27 105.0(4) . .
C30 C29 C28 102.2(4) . .
C29 C30 O11 108.5(4) . .

_database_code_depnum_ccdc_archive 'CCDC 967675'
