# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_bonsu13
_database_code_depnum_ccdc_archive 'CCDC 1454825'
# end Validation Reply Form

_audit_update_record             
;
2016-02-19 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT112_bonsu13             
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem. B 93 %Fit
RESPONSE: This was checked and proved to be NOT true.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H16 O6 W'
_chemical_formula_weight         392.06

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   7.3458(5)
_cell_length_b                   12.0008(8)
_cell_length_c                   13.3320(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.539(1)
_cell_angle_gamma                90.00
_cell_volume                     1165.13(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.86

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    9.921
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.4622
_exptl_absorpt_correction_T_max  0.7755
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31256
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0089
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2692
_reflns_number_gt                2128
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and allowed
 to ride with Uiso(H)= 1.2/1.5Ueq(C).
 Methyl ones were allowed to rotate around the corresponding C---C.
;

_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)+(0.0099P)²+1.2740P] 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         2692
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0115
_refine_ls_wR_factor_ref         0.0267
_refine_ls_wR_factor_gt          0.0239
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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 0.083721(10) 0.751811(7) 0.653552(5) 0.01010(3) Uani 1 1 d . . .
O1 O 0.0101(2) 0.85250(13) 0.73047(13) 0.0175(4) Uani 1 1 d . . .
O2 O 0.1549(2) 0.86000(13) 0.54675(13) 0.0144(3) Uani 1 1 d . . .
O3 O 0.1773(2) 0.63073(13) 0.54651(13) 0.0150(3) Uani 1 1 d . . .
O4 O 0.0501(2) 0.62515(13) 0.73103(13) 0.0170(3) Uani 1 1 d . . .
O5 O -0.1370(2) 0.73844(13) 0.56554(11) 0.0168(3) Uani 1 1 d . . .
O6 O 0.3354(2) 0.75674(13) 0.70316(11) 0.0159(3) Uani 1 1 d . . .
C1 C 0.2274(3) 0.84951(19) 0.46295(18) 0.0138(5) Uani 1 1 d . . .
C2 C 0.2738(3) 0.7494(2) 0.42196(15) 0.0141(4) Uani 1 1 d . . .
H2 H 0.3300 0.7516 0.3617 0.017 Uiso 1 1 calc R . .
C3 C 0.2432(3) 0.64383(19) 0.46380(19) 0.0146(5) Uani 1 1 d . . .
C4 C 0.2545(4) 0.9577(2) 0.4108(2) 0.0241(6) Uani 1 1 d . . .
H4A H 0.3267 1.0084 0.4581 0.036 Uiso 1 1 calc R . .
H4B H 0.1347 0.9914 0.3879 0.036 Uiso 1 1 calc R . .
H4C H 0.3198 0.9441 0.3524 0.036 Uiso 1 1 calc R . .
C5 C 0.2855(4) 0.5402(2) 0.4088(2) 0.0231(6) Uani 1 1 d . . .
H5A H 0.3520 0.4877 0.4566 0.035 Uiso 1 1 calc R . .
H5B H 0.3615 0.5592 0.3561 0.035 Uiso 1 1 calc R . .
H5C H 0.1707 0.5060 0.3777 0.035 Uiso 1 1 calc R . .
C6 C 0.1698(4) 0.5319(2) 0.7553(2) 0.0241(5) Uani 1 1 d . . .
H6A H 0.1348 0.4932 0.8146 0.036 Uiso 1 1 calc R . .
H6B H 0.2968 0.5583 0.7701 0.036 Uiso 1 1 calc R . .
H6C H 0.1597 0.4806 0.6977 0.036 Uiso 1 1 calc R . .
C7 C -0.1941(3) 0.7280(2) 0.46016(18) 0.0257(6) Uani 1 1 d . . .
H7A H -0.3286 0.7281 0.4473 0.039 Uiso 1 1 calc R . .
H7B H -0.1472 0.6580 0.4357 0.039 Uiso 1 1 calc R . .
H7C H -0.1461 0.7908 0.4246 0.039 Uiso 1 1 calc R . .
C8 C 0.5071(3) 0.7522(2) 0.66600(17) 0.0211(5) Uani 1 1 d . . .
H8A H 0.6059 0.7632 0.7220 0.032 Uiso 1 1 calc R . .
H8B H 0.5127 0.8109 0.6154 0.032 Uiso 1 1 calc R . .
H8C H 0.5214 0.6793 0.6348 0.032 Uiso 1 1 calc R . .


_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 1.7175(16) . ?
W1 O4 1.8723(16) . ?
W1 O5 1.8793(15) . ?
W1 O6 1.8807(15) . ?
W1 O2 2.0450(16) . ?
W1 O3 2.2087(16) . ?
O2 C1 1.305(3) . ?
O3 C3 1.271(3) . ?
O4 C6 1.433(3) . ?
O5 C7 1.418(3) . ?
O6 C8 1.415(3) . ?
C1 C2 1.381(3) . ?
C1 C4 1.498(3) . ?
C2 C3 1.414(3) . ?
C2 H2 0.9500 . ?
C3 C5 1.496(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
O1 W1 O4 99.62(7) . . ?
O1 W1 O5 96.85(8) . . ?
O4 W1 O5 96.30(7) . . ?
O1 W1 O6 98.05(7) . . ?
O4 W1 O6 91.50(7) . . ?
O5 W1 O6 161.78(7) . . ?
O1 W1 O2 95.64(7) . . ?
O4 W1 O2 164.55(7) . . ?
O5 W1 O2 84.14(7) . . ?
O6 W1 O2 84.01(7) . . ?
O1 W1 O3 176.17(7) . . ?
O4 W1 O3 84.10(7) . . ?
O5 W1 O3 81.75(6) . . ?
O6 W1 O3 82.70(6) . . ?
O2 W1 O3 80.68(6) . . ?
C1 O2 W1 134.84(14) . . ?
C3 O3 W1 131.73(15) . . ?
C6 O4 W1 129.53(15) . . ?
C7 O5 W1 138.17(14) . . ?
C8 O6 W1 139.08(13) . . ?
O2 C1 C2 124.9(2) . . ?
O2 C1 C4 114.1(2) . . ?
C2 C1 C4 121.0(2) . . ?
C1 C2 C3 124.26(19) . . ?
C1 C2 H2 117.9 . . ?
C3 C2 H2 117.9 . . ?
O3 C3 C2 123.5(2) . . ?
O3 C3 C5 116.7(2) . . ?
C2 C3 C5 119.8(2) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 H6A 109.5 . . ?
O4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O5 C7 H7A 109.5 . . ?
O5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O6 C8 H8A 109.5 . . ?
O6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_bonsu15
_database_code_depnum_ccdc_archive 'CCDC 1454826'
# end Validation Reply Form

_audit_update_record             
;
2016-02-19 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_bonsu15             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 8 Report
RESPONSE: disordered atoms refined with anisotropic
displacement parameters.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H46 O7 W'
_chemical_formula_weight         618.45

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7653(5)
_cell_length_b                   17.3223(9)
_cell_length_c                   17.2212(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.5039(10)
_cell_angle_gamma                90
_cell_volume                     2854.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.88

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    4.081
_shelx_estimated_absorpt_T_min   0.527
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_T_max  0.8721
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL-2013 (Bruker 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48570
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.685
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6565
_reflns_number_gt                5004
_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 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and   
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C).
Methyl ones were allowed to rotate around the corresponding C---C.

The W complex has two disordered regions. The alkyl group on O2 is completely
 disordered and refined in two parts.  Atoms C1-C5 are refined against atoms
 C1?-C5? along with their protons.  In the second disorder, atoms C21-C25 and
 C21?-C25?, except C22 which is common to both parts, make up the disordered
 parts. 

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6565
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0498
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_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 0.59205(2) 0.20688(2) 0.92885(2) 0.02803(5) Uani 1 1 d . . . . .
O1 O 0.4576(3) 0.16776(15) 0.86268(13) 0.0486(7) Uani 1 1 d . . . . .
O2 O 0.5898(2) 0.14404(12) 1.01615(12) 0.0316(5) Uani 1 1 d . . . . .
O3 O 0.4912(2) 0.28647(12) 0.96831(12) 0.0316(5) Uani 1 1 d . . . . .
O4 O 0.6337(2) 0.28784(13) 0.85227(11) 0.0366(5) Uani 1 1 d . . . . .
O5 O 0.7433(2) 0.15210(14) 0.90300(14) 0.0471(7) Uani 1 1 d . . . . .
O6 O 0.7604(2) 0.27242(11) 1.01037(11) 0.0234(4) Uani 1 1 d . . . . .
O7 O 0.88877(19) 0.37601(12) 1.05901(10) 0.0244(4) Uani 1 1 d . . . . .
C1 C 0.5877(6) 0.1638(3) 1.0987(3) 0.0358(15) Uiso 0.569(5) 1 d . . P A 1
H1A H 0.5247 0.2084 1.0995 0.043 Uiso 0.569(5) 1 calc R U P A 1
H1B H 0.6828 0.1796 1.1257 0.043 Uiso 0.569(5) 1 calc R U P A 1
C2 C 0.5407(7) 0.0991(4) 1.1427(4) 0.0288(17) Uiso 0.569(5) 1 d . . P A 1
C3 C 0.4049(8) 0.0647(5) 1.1044(4) 0.056(2) Uiso 0.569(5) 1 d . . P A 1
H3A H 0.3334 0.1051 1.0942 0.084 Uiso 0.569(5) 1 calc R U P A 1
H3B H 0.3775 0.0255 1.1395 0.084 Uiso 0.569(5) 1 calc R U P A 1
H3C H 0.4140 0.0406 1.0542 0.084 Uiso 0.569(5) 1 calc R U P A 1
C4 C 0.5373(7) 0.1272(4) 1.2262(4) 0.0497(18) Uiso 0.569(5) 1 d . . P A 1
H4A H 0.4690 0.1690 1.2234 0.075 Uiso 0.569(5) 1 calc R U P A 1
H4B H 0.6300 0.1461 1.2515 0.075 Uiso 0.569(5) 1 calc R U P A 1
H4C H 0.5105 0.0844 1.2573 0.075 Uiso 0.569(5) 1 calc R U P A 1
C5 C 0.6530(7) 0.0317(4) 1.1505(4) 0.055(2) Uiso 0.569(5) 1 d . . P A 1
H5A H 0.6757 0.0216 1.0985 0.082 Uiso 0.569(5) 1 calc R U P A 1
H5B H 0.6146 -0.0151 1.1698 0.082 Uiso 0.569(5) 1 calc R U P A 1
H5C H 0.7378 0.0472 1.1879 0.082 Uiso 0.569(5) 1 calc R U P A 1
C1' C 0.6695(8) 0.1182(5) 1.0802(4) 0.035(2) Uiso 0.431(5) 1 d . . P A 2
H1'A H 0.7372 0.1589 1.1026 0.043 Uiso 0.431(5) 1 calc R U P A 2
H1'B H 0.7232 0.0734 1.0667 0.043 Uiso 0.431(5) 1 calc R U P A 2
C2' C 0.5862(10) 0.0935(5) 1.1440(5) 0.030(2) Uiso 0.431(5) 1 d . . P A 2
C3' C 0.4836(9) 0.0300(5) 1.1124(5) 0.048(2) Uiso 0.431(5) 1 d . . P A 2
H3'A H 0.5349 -0.0163 1.1022 0.072 Uiso 0.431(5) 1 calc R U P A 2
H3'B H 0.4231 0.0471 1.0630 0.072 Uiso 0.431(5) 1 calc R U P A 2
H3'C H 0.4264 0.0181 1.1516 0.072 Uiso 0.431(5) 1 calc R U P A 2
C4' C 0.4942(12) 0.1649(7) 1.1586(7) 0.082(4) Uiso 0.431(5) 1 d . . P A 2
H4'A H 0.4390 0.1514 1.1983 0.122 Uiso 0.431(5) 1 calc R U P A 2
H4'B H 0.4313 0.1790 1.1088 0.122 Uiso 0.431(5) 1 calc R U P A 2
H4'C H 0.5552 0.2087 1.1776 0.122 Uiso 0.431(5) 1 calc R U P A 2
C5' C 0.6871(13) 0.0727(8) 1.2140(7) 0.092(4) Uiso 0.431(5) 1 d . . P A 2
H5'A H 0.7373 0.0261 1.2034 0.138 Uiso 0.431(5) 1 calc R U P A 2
H5'B H 0.6389 0.0627 1.2577 0.138 Uiso 0.431(5) 1 calc R U P A 2
H5'C H 0.7537 0.1151 1.2285 0.138 Uiso 0.431(5) 1 calc R U P A 2
C6 C 0.3450(3) 0.3001(2) 0.9520(2) 0.0425(9) Uani 1 1 d . . . . .
H6A H 0.2987 0.2618 0.9808 0.051 Uiso 1 1 calc R U . . .
H6B H 0.3079 0.2934 0.8946 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3110(3) 0.3810(2) 0.97674(19) 0.0402(8) Uani 1 1 d . . . . .
C8 C 0.1516(4) 0.3899(3) 0.9589(2) 0.0643(13) Uani 1 1 d . . . . .
H8A H 0.1155 0.3810 0.9023 0.097 Uiso 1 1 calc R U . . .
H8B H 0.1269 0.4421 0.9729 0.097 Uiso 1 1 calc R U . . .
H8C H 0.1106 0.3521 0.9900 0.097 Uiso 1 1 calc R U . . .
C9 C 0.3667(4) 0.3908(3) 1.06506(19) 0.0514(10) Uani 1 1 d . . . . .
H9A H 0.4685 0.3846 1.0764 0.077 Uiso 1 1 calc R U . . .
H9B H 0.3247 0.3518 1.0942 0.077 Uiso 1 1 calc R U . . .
H9C H 0.3428 0.4425 1.0815 0.077 Uiso 1 1 calc R U . . .
C10 C 0.3743(4) 0.4403(2) 0.9288(2) 0.0508(10) Uani 1 1 d . . . . .
H10A H 0.4762 0.4345 0.9397 0.076 Uiso 1 1 calc R U . . .
H10B H 0.3500 0.4924 0.9437 0.076 Uiso 1 1 calc R U . . .
H10C H 0.3375 0.4321 0.8722 0.076 Uiso 1 1 calc R U . . .
C11 C 0.6751(4) 0.4011(2) 0.78548(19) 0.0473(10) Uani 1 1 d . . . . .
H11A H 0.7050 0.3715 0.7433 0.071 Uiso 1 1 calc R U . . .
H11B H 0.7292 0.4490 0.7948 0.071 Uiso 1 1 calc R U . . .
H11C H 0.5755 0.4134 0.7696 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6991(3) 0.35404(18) 0.86019(17) 0.0301(7) Uani 1 1 d . . . . .
C13 C 0.7802(3) 0.38025(18) 0.92844(16) 0.0252(6) Uani 1 1 d . . . . .
H13A H 0.8223 0.4296 0.9278 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8058(3) 0.33814(17) 1.00103(16) 0.0225(6) Uani 1 1 d . . . . .
C15 C 0.9203(3) 0.34902(17) 1.14297(16) 0.0254(6) Uani 1 1 d . . . . .
C16 C 0.9929(3) 0.27147(18) 1.15026(18) 0.0334(8) Uani 1 1 d . . . . .
H16A H 0.9264 0.2314 1.1268 0.050 Uiso 1 1 calc R U . . .
H16B H 1.0282 0.2597 1.2063 0.050 Uiso 1 1 calc R U . . .
H16C H 1.0710 0.2730 1.1224 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7854(3) 0.34973(19) 1.17379(17) 0.0299(7) Uani 1 1 d . . . . .
H17A H 0.7440 0.4014 1.1672 0.045 Uiso 1 1 calc R U . . .
H17B H 0.8049 0.3359 1.2301 0.045 Uiso 1 1 calc R U . . .
H17C H 0.7199 0.3123 1.1440 0.045 Uiso 1 1 calc R U . . .
C18 C 1.0197(3) 0.41149(19) 1.18227(18) 0.0345(8) Uani 1 1 d . . . . .
H18A H 0.9742 0.4620 1.1727 0.052 Uiso 1 1 calc R U . . .
H18B H 1.1045 0.4109 1.1600 0.052 Uiso 1 1 calc R U . . .
H18C H 1.0443 0.4019 1.2394 0.052 Uiso 1 1 calc R U . . .
C21 C 0.8913(7) 0.1261(4) 0.9509(4) 0.0366(15) Uiso 0.5 1 d . . P B 1
H21A H 0.9298 0.1641 0.9924 0.044 Uiso 0.5 1 calc R U P B 1
H21B H 0.8864 0.0749 0.9757 0.044 Uiso 0.5 1 calc R U P B 1
C22 C 0.9787(4) 0.1229(2) 0.8861(2) 0.0439(9) Uani 1 1 d . . . . .
C23 C 0.9962(9) 0.2006(5) 0.8544(5) 0.062(2) Uiso 0.512(5) 1 d . . P B 1
H23A H 0.9136 0.2137 0.8140 0.093 Uiso 0.512(5) 1 calc R U P B 1
H23B H 1.0793 0.2013 0.8305 0.093 Uiso 0.512(5) 1 calc R U P B 1
H23C H 1.0073 0.2385 0.8975 0.093 Uiso 0.512(5) 1 calc R U P B 1
C24 C 0.9438(8) 0.0600(5) 0.8319(5) 0.049(2) Uiso 0.512(5) 1 d . . P B 1
H24A H 0.8424 0.0583 0.8128 0.073 Uiso 0.512(5) 1 calc R U P B 1
H24B H 0.9752 0.0114 0.8589 0.073 Uiso 0.512(5) 1 calc R U P B 1
H24C H 0.9901 0.0671 0.7869 0.073 Uiso 0.512(5) 1 calc R U P B 1
C25 C 1.1374(8) 0.1040(5) 0.9435(5) 0.061(2) Uiso 0.512(5) 1 d . . P B 1
H25A H 1.1363 0.0526 0.9672 0.091 Uiso 0.512(5) 1 calc R U P B 1
H25B H 1.1588 0.1428 0.9855 0.091 Uiso 0.512(5) 1 calc R U P B 1
H25C H 1.2089 0.1056 0.9108 0.091 Uiso 0.512(5) 1 calc R U P B 1
C22' C 0.8421(7) 0.1790(4) 0.8574(4) 0.0381(18) Uiso 0.488(5) 1 d . . P B 2
H22A H 0.8664 0.2339 0.8693 0.046 Uiso 0.488(5) 1 calc R U P B 2
H22B H 0.8045 0.1734 0.7999 0.046 Uiso 0.488(5) 1 calc R U P B 2
C23' C 1.0224(9) 0.1300(5) 0.9669(5) 0.060(3) Uiso 0.488(5) 1 d . . P B 2
H23D H 0.9464 0.1149 0.9933 0.090 Uiso 0.488(5) 1 calc R U P B 2
H23E H 1.0485 0.1838 0.9801 0.090 Uiso 0.488(5) 1 calc R U P B 2
H23F H 1.1034 0.0965 0.9849 0.090 Uiso 0.488(5) 1 calc R U P B 2
C24' C 0.9181(10) 0.0398(6) 0.8620(6) 0.064(3) Uiso 0.488(5) 1 d . . P B 2
H24D H 0.8725 0.0397 0.8059 0.096 Uiso 0.488(5) 1 calc R U P B 2
H24E H 0.8498 0.0261 0.8944 0.096 Uiso 0.488(5) 1 calc R U P B 2
H24F H 0.9944 0.0021 0.8708 0.096 Uiso 0.488(5) 1 calc R U P B 2
C25' C 1.0758(8) 0.1462(5) 0.8330(5) 0.052(2) Uiso 0.488(5) 1 d . . P B 2
H25D H 1.0303 0.1375 0.7776 0.079 Uiso 0.488(5) 1 calc R U P B 2
H25E H 1.1614 0.1153 0.8456 0.079 Uiso 0.488(5) 1 calc R U P B 2
H25F H 1.0992 0.2010 0.8410 0.079 Uiso 0.488(5) 1 calc R U P B 2


_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 1.699(2) . ?
W1 O2 1.860(2) . ?
W1 O5 1.882(2) . ?
W1 O3 1.897(2) . ?
W1 O4 2.021(2) . ?
W1 O6 2.2454(19) . ?
O2 C1' 1.296(7) . ?
O2 C1 1.466(6) . ?
O3 C6 1.418(4) . ?
O4 C12 1.307(3) . ?
O5 C22' 1.438(7) . ?
O5 C21 1.580(7) . ?
O6 C14 1.244(3) . ?
O7 C14 1.327(3) . ?
O7 C15 1.492(3) . ?
C1 C2 1.477(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.484(9) . ?
C2 C4 1.524(9) . ?
C2 C5 1.589(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1' C2' 1.552(11) . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C2' C5' 1.442(14) . ?
C2' C3' 1.513(12) . ?
C2' C4' 1.578(14) . ?
C3' H3'A 0.9800 . ?
C3' H3'B 0.9800 . ?
C3' H3'C 0.9800 . ?
C4' H4'A 0.9800 . ?
C4' H4'B 0.9800 . ?
C4' H4'C 0.9800 . ?
C5' H5'A 0.9800 . ?
C5' H5'B 0.9800 . ?
C5' H5'C 0.9800 . ?
C6 C7 1.520(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.519(4) . ?
C7 C10 1.524(5) . ?
C7 C8 1.533(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.501(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.358(4) . ?
C13 C14 1.426(4) . ?
C13 H13A 0.9500 . ?
C15 C16 1.512(4) . ?
C15 C17 1.516(4) . ?
C15 C18 1.519(4) . ?
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 . ?
C21 C22 1.535(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23' 1.378(8) . ?
C22 C24 1.431(8) . ?
C22 C23 1.476(8) . ?
C22 C25' 1.498(8) . ?
C22 C24' 1.579(10) . ?
C22 C22' 1.645(8) . ?
C22 C25 1.696(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22' H22A 0.9900 . ?
C22' H22B 0.9900 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 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
O1 W1 O2 100.18(10) . . ?
O1 W1 O5 100.27(12) . . ?
O2 W1 O5 91.85(10) . . ?
O1 W1 O3 98.22(11) . . ?
O2 W1 O3 92.59(9) . . ?
O5 W1 O3 159.90(9) . . ?
O1 W1 O4 93.91(9) . . ?
O2 W1 O4 165.91(9) . . ?
O5 W1 O4 85.75(10) . . ?
O3 W1 O4 85.18(9) . . ?
O1 W1 O6 173.12(10) . . ?
O2 W1 O6 85.16(8) . . ?
O5 W1 O6 83.77(8) . . ?
O3 W1 O6 77.08(8) . . ?
O4 W1 O6 80.78(8) . . ?
C1' O2 W1 142.0(4) . . ?
C1 O2 W1 130.6(3) . . ?
C6 O3 W1 128.6(2) . . ?
C12 O4 W1 134.32(18) . . ?
C22' O5 W1 127.5(3) . . ?
C21 O5 W1 134.4(3) . . ?
C14 O6 W1 128.12(18) . . ?
C14 O7 C15 123.5(2) . . ?
O2 C1 C2 112.7(5) . . ?
O2 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
O2 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 C3 114.8(6) . . ?
C1 C2 C4 108.1(5) . . ?
C3 C2 C4 111.2(6) . . ?
C1 C2 C5 108.7(6) . . ?
C3 C2 C5 106.4(6) . . ?
C4 C2 C5 107.4(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C1' C2' 112.8(6) . . ?
O2 C1' H1'A 109.0 . . ?
C2' C1' H1'A 109.0 . . ?
O2 C1' H1'B 109.0 . . ?
C2' C1' H1'B 109.0 . . ?
H1'A C1' H1'B 107.8 . . ?
C5' C2' C3' 114.3(9) . . ?
C5' C2' C1' 107.0(8) . . ?
C3' C2' C1' 110.5(7) . . ?
C5' C2' C4' 112.2(9) . . ?
C3' C2' C4' 105.7(8) . . ?
C1' C2' C4' 106.9(8) . . ?
C2' C3' H3'A 109.5 . . ?
C2' C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
C2' C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
C2' C4' H4'A 109.5 . . ?
C2' C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
C2' C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
C2' C5' H5'A 109.5 . . ?
C2' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
C2' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
O3 C6 C7 111.5(3) . . ?
O3 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
O3 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C9 C7 C6 109.2(3) . . ?
C9 C7 C10 111.3(3) . . ?
C6 C7 C10 109.6(3) . . ?
C9 C7 C8 109.6(3) . . ?
C6 C7 C8 107.8(3) . . ?
C10 C7 C8 109.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 C13 124.9(3) . . ?
O4 C12 C11 113.4(3) . . ?
C13 C12 C11 121.7(3) . . ?
C12 C13 C14 123.9(3) . . ?
C12 C13 H13A 118.0 . . ?
C14 C13 H13A 118.0 . . ?
O6 C14 O7 122.3(3) . . ?
O6 C14 C13 125.2(3) . . ?
O7 C14 C13 112.4(3) . . ?
O7 C15 C16 111.2(2) . . ?
O7 C15 C17 108.1(2) . . ?
C16 C15 C17 113.8(3) . . ?
O7 C15 C18 101.5(2) . . ?
C16 C15 C18 110.4(3) . . ?
C17 C15 C18 111.2(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 O5 102.4(4) . . ?
C22 C21 H21A 111.3 . . ?
O5 C21 H21A 111.3 . . ?
C22 C21 H21B 111.3 . . ?
O5 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
C24 C22 C23 118.9(6) . . ?
C23' C22 C25' 119.1(6) . . ?
C24 C22 C21 114.0(5) . . ?
C23 C22 C21 111.0(5) . . ?
C23' C22 C24' 111.8(6) . . ?
C25' C22 C24' 109.5(5) . . ?
C23' C22 C22' 108.6(5) . . ?
C25' C22 C22' 103.4(5) . . ?
C24' C22 C22' 102.8(5) . . ?
C24 C22 C25 107.7(5) . . ?
C23 C22 C25 103.4(5) . . ?
C21 C22 C25 99.2(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C22' C22 103.7(4) . . ?
O5 C22' H22A 111.0 . . ?
C22 C22' H22A 111.0 . . ?
O5 C22' H22B 111.0 . . ?
C22 C22' H22B 111.0 . . ?
H22A C22' H22B 109.0 . . ?
C22 C23' H23D 109.5 . . ?
C22 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C22 C24' H24D 109.5 . . ?
C22 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C22 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C22 C25' H25D 109.5 . . ?
C22 C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C22 C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?

_refine_diff_density_max         1.184
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.093

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_bonsu17
_database_code_depnum_ccdc_archive 'CCDC 1454827'
# end Validation Reply Form

_audit_update_record             
;
2016-02-19 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_bonsu17             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 22 Why ?
RESPONSE: Disordered atoms were refined isotropically
;
_vrf_PLAT222_bonsu17             
;
PROBLEM: Large Non-Solvent H Uiso(max)/Uiso(min) .. 10.0 Ratio
RESPONSE: Those atoms belong to significantly disordered parts 
of the methyl groups.
;
_vrf_PLAT220_bonsu17             
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE: Those atoms belong to significantly disordered parts 
of the methyl groups.
;
_vrf_PLAT242_bonsu17             
;
PROBLEM: Low Ueq as Compared to Neighbors for ..... C23A Check
Response:  C23a is not disordered while the t-butyl adjacent C atoms 
are and havelarger displacement parameters.
;
_vrf_PLAT413_bonsu17             
;
PROBLEM: Short Inter XH3 .. XHn H13B .. H18K .. 1.97 Ang.
RESPONSE: those H atoms belong to disordered and idealized methyl protons.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H52 O6 W'
_chemical_formula_weight         644.52

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.3583(14)
_cell_length_b                   19.5078(14)
_cell_length_c                   16.7970(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.5832(14)
_cell_angle_gamma                90
_cell_volume                     6165.8(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             2640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    3.779
_shelx_estimated_absorpt_T_min   0.337
_shelx_estimated_absorpt_T_max   0.699
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.4348
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            169734
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.082
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14158
_reflns_number_gt                10570
_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 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
; 
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and 
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C). 
Methyl ones were allowed to rotate around the corresponding C---C. 

  The asymmetric unit consists of two chemically equivalent but
 crystallographically independent molecules.  For molecule A, four t-butyl
 groups on C2a, C7a, C11a and C23a are disordered. For molecule B, C2b, C11b,
 C15b and C23b are also disordered.  All disordered regions were refined in two
 parts with their site occupation factors adding up to one, for each one
 respectively.    A handful residual electron density peaks was observed in the
 final refinement cycles but are attributed to ghost peaks after checking into
 the correctness of absorption corrections applied.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+50.2039P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14158
_refine_ls_number_parameters     567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.008
_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
W1A W 0.79782(2) 0.77597(2) 0.59360(2) 0.03046(7) Uani 1 1 d . . . . .
O1A O 0.7648(3) 0.7267(3) 0.6597(3) 0.0616(16) Uani 1 1 d . . . . .
O2A O 0.8426(2) 0.8456(2) 0.6630(3) 0.039(1) Uani 1 1 d . . . . .
O3A O 0.8828(3) 0.7274(2) 0.6010(3) 0.0484(12) Uani 1 1 d . . . . .
O4A O 0.7589(3) 0.7158(2) 0.4964(3) 0.0418(11) Uani 1 1 d . . . . .
O5A O 0.7168(3) 0.8296(3) 0.5526(4) 0.0571(14) Uani 1 1 d . . . . .
O6A O 0.8375(2) 0.8323(2) 0.4987(3) 0.0386(10) Uani 1 1 d . . . . .
C2A C 0.9336(3) 0.9288(3) 0.7190(4) 0.0382(14) Uani 1 1 d . . . . .
C1A C 0.8615(4) 0.9138(4) 0.6618(5) 0.0267(17) Uiso 0.65 1 d . . P A 1
H1AA H 0.8249 0.9423 0.6782 0.032 Uiso 0.65 1 calc R U P A 1
H1AB H 0.8629 0.9268 0.6052 0.032 Uiso 0.65 1 calc R U P A 1
C3A C 0.9329(7) 0.9157(7) 0.8064(8) 0.058(3) Uiso 0.65 1 d . . P A 1
H3AA H 0.9675 0.8798 0.8286 0.086 Uiso 0.65 1 calc R U P A 1
H3AB H 0.8854 0.9008 0.8098 0.086 Uiso 0.65 1 calc R U P A 1
H3AC H 0.9455 0.9579 0.8381 0.086 Uiso 0.65 1 calc R U P A 1
C4A C 0.9513(6) 1.0038(6) 0.7051(7) 0.049(3) Uiso 0.65 1 d . . P A 1
H4AA H 0.9963 1.0061 0.6880 0.074 Uiso 0.65 1 calc R U P A 1
H4AB H 0.9557 1.0296 0.7561 0.074 Uiso 0.65 1 calc R U P A 1
H4AC H 0.9133 1.0237 0.6623 0.074 Uiso 0.65 1 calc R U P A 1
C5A C 0.9880(7) 0.8816(7) 0.6910(8) 0.063(3) Uiso 0.65 1 d . . P A 1
H5AA H 1.0119 0.8526 0.7369 0.094 Uiso 0.65 1 calc R U P A 1
H5AB H 1.0234 0.9098 0.6729 0.094 Uiso 0.65 1 calc R U P A 1
H5AC H 0.9632 0.8526 0.6457 0.094 Uiso 0.65 1 calc R U P A 1
C1C C 0.9012(11) 0.8895(11) 0.6450(12) 0.045(4) Uiso 0.35 1 d . . P A 2
H1CA H 0.9374 0.8601 0.6291 0.054 Uiso 0.35 1 calc R U P A 2
H1CB H 0.8816 0.9211 0.5992 0.054 Uiso 0.35 1 calc R U P A 2
C3C C 0.9558(13) 0.8854(13) 0.7948(14) 0.056(6) Uiso 0.35 1 d . . P A 2
H3CA H 0.9919 0.8523 0.7874 0.084 Uiso 0.35 1 calc R U P A 2
H3CB H 0.9144 0.8608 0.8045 0.084 Uiso 0.35 1 calc R U P A 2
H3CC H 0.9757 0.9148 0.8419 0.084 Uiso 0.35 1 calc R U P A 2
C4C C 0.9927(13) 0.9717(12) 0.7103(15) 0.057(6) Uiso 0.35 1 d . . P A 2
H4CA H 1.0310 0.9429 0.6998 0.086 Uiso 0.35 1 calc R U P A 2
H4CB H 1.0102 0.9979 0.7608 0.086 Uiso 0.35 1 calc R U P A 2
H4CC H 0.9768 1.0035 0.6644 0.086 Uiso 0.35 1 calc R U P A 2
C5C C 0.8752(12) 0.9785(11) 0.7374(14) 0.052(5) Uiso 0.35 1 d . . P A 2
H5CA H 0.8587 1.0093 0.6907 0.078 Uiso 0.35 1 calc R U P A 2
H5CB H 0.8954 1.0056 0.7865 0.078 Uiso 0.35 1 calc R U P A 2
H5CC H 0.8350 0.9516 0.7465 0.078 Uiso 0.35 1 calc R U P A 2
C7A C 0.9799(4) 0.6572(4) 0.5795(5) 0.0468(17) Uani 1 1 d . . . . .
C6A C 0.9005(4) 0.6589(4) 0.5858(5) 0.0274(16) Uiso 0.7 1 d . . P B 1
H6AA H 0.8691 0.6423 0.5340 0.033 Uiso 0.7 1 calc R U P B 1
H6AB H 0.8940 0.6287 0.6309 0.033 Uiso 0.7 1 calc R U P B 1
C8A C 0.9830(5) 0.7030(5) 0.5042(6) 0.041(2) Uiso 0.7 1 d . . P B 1
H8AA H 0.9540 0.6823 0.4543 0.061 Uiso 0.7 1 calc R U P B 1
H8AB H 1.0324 0.7067 0.4994 0.061 Uiso 0.7 1 calc R U P B 1
H8AC H 0.9647 0.7488 0.5118 0.061 Uiso 0.7 1 calc R U P B 1
C9A C 1.0297(8) 0.6791(8) 0.6516(9) 0.058(4) Uiso 0.7 1 d . . P B 1
H9AA H 1.0777 0.6780 0.6422 0.086 Uiso 0.7 1 calc R U P B 1
H9AB H 1.0273 0.6484 0.6971 0.086 Uiso 0.7 1 calc R U P B 1
H9AC H 1.0182 0.7260 0.6652 0.086 Uiso 0.7 1 calc R U P B 1
C10A C 0.9927(5) 0.5817(5) 0.5555(6) 0.038(2) Uiso 0.7 1 d . . P B 1
H10A H 0.9631 0.5719 0.5008 0.057 Uiso 0.7 1 calc R U P B 1
H10B H 0.9801 0.5503 0.5954 0.057 Uiso 0.7 1 calc R U P B 1
H10C H 1.0429 0.5756 0.5552 0.057 Uiso 0.7 1 calc R U P B 1
C6C C 0.9440(15) 0.7175(14) 0.5582(18) 0.059(7) Uiso 0.3 1 d . . P B 2
H6CA H 0.9247 0.7183 0.4981 0.071 Uiso 0.3 1 calc R U P B 2
H6CB H 0.9777 0.7562 0.5725 0.071 Uiso 0.3 1 calc R U P B 2
C8C C 1.045(2) 0.656(2) 0.540(2) 0.090(11) Uiso 0.3 1 d . . P B 2
H8CA H 1.0288 0.6432 0.4818 0.134 Uiso 0.3 1 calc R U P B 2
H8CB H 1.0797 0.6226 0.5681 0.134 Uiso 0.3 1 calc R U P B 2
H8CC H 1.0665 0.7017 0.5438 0.134 Uiso 0.3 1 calc R U P B 2
C9C C 1.0290(17) 0.6840(16) 0.6769(19) 0.048(7) Uiso 0.3 1 d . . P B 2
H9CA H 1.0007 0.6765 0.7175 0.072 Uiso 0.3 1 calc R U P B 2
H9CB H 1.0403 0.7328 0.6750 0.072 Uiso 0.3 1 calc R U P B 2
H9CC H 1.0731 0.6575 0.6923 0.072 Uiso 0.3 1 calc R U P B 2
C10C C 0.959(2) 0.597(2) 0.601(3) 0.096(12) Uiso 0.3 1 d . . P B 2
H10D H 0.9306 0.5737 0.5528 0.145 Uiso 0.3 1 calc R U P B 2
H10E H 0.9291 0.6044 0.6408 0.145 Uiso 0.3 1 calc R U P B 2
H10F H 1.0000 0.5694 0.6265 0.145 Uiso 0.3 1 calc R U P B 2
C11A C 0.7123(5) 0.6585(5) 0.3706(5) 0.064(2) Uani 1 1 d . . . . .
C12A C 0.7559(3) 0.7181(3) 0.4185(4) 0.0356(13) Uani 1 1 d . . . . .
C13A C 0.7877(3) 0.7675(4) 0.3821(4) 0.0381(14) Uani 1 1 d . . . . .
H13A H 0.7826 0.7644 0.3246 0.046 Uiso 1 1 calc R U . . .
C14A C 0.8276(3) 0.8229(3) 0.4236(4) 0.0349(13) Uani 1 1 d . . . . .
C15A C 0.8636(4) 0.8718(4) 0.3753(4) 0.0455(17) Uani 1 1 d . . . . .
C16A C 0.6696(7) 0.6271(6) 0.4094(8) 0.021(2) Uiso 0.4 1 d . . P C 1
H16A H 0.6978 0.6058 0.4594 0.031 Uiso 0.4 1 calc R U P C 1
H16B H 0.6426 0.5917 0.3739 0.031 Uiso 0.4 1 calc R U P C 1
H16C H 0.6367 0.6605 0.4238 0.031 Uiso 0.4 1 calc R U P C 1
C17A C 0.7730(11) 0.6227(11) 0.3365(13) 0.056(5) Uiso 0.4 1 d . . P C 1
H17A H 0.8040 0.5963 0.3805 0.085 Uiso 0.4 1 calc R U P C 1
H17B H 0.8011 0.6578 0.3167 0.085 Uiso 0.4 1 calc R U P C 1
H17C H 0.7516 0.5919 0.2914 0.085 Uiso 0.4 1 calc R U P C 1
C18A C 0.6706(10) 0.6989(9) 0.2837(11) 0.045(4) Uiso 0.4 1 d . . P C 1
H18A H 0.7041 0.7061 0.2489 0.068 Uiso 0.4 1 calc R U P C 1
H18B H 0.6527 0.7433 0.2974 0.068 Uiso 0.4 1 calc R U P C 1
H18C H 0.6307 0.6707 0.2544 0.068 Uiso 0.4 1 calc R U P C 1
C16C C 0.6300(9) 0.6674(9) 0.3794(10) 0.075(4) Uiso 0.6 1 d . . P C 2
H16D H 0.6256 0.6486 0.4321 0.112 Uiso 0.6 1 calc R U P C 2
H16E H 0.5979 0.6427 0.3348 0.112 Uiso 0.6 1 calc R U P C 2
H16F H 0.6173 0.7161 0.3765 0.112 Uiso 0.6 1 calc R U P C 2
C17C C 0.7351(10) 0.5897(9) 0.4169(11) 0.084(5) Uiso 0.6 1 d . . P C 2
H17D H 0.7638 0.5996 0.4720 0.126 Uiso 0.6 1 calc R U P C 2
H17E H 0.7632 0.5626 0.3868 0.126 Uiso 0.6 1 calc R U P C 2
H17F H 0.6926 0.5639 0.4209 0.126 Uiso 0.6 1 calc R U P C 2
C18C C 0.7110(6) 0.6482(6) 0.2863(7) 0.039(2) Uiso 0.6 1 d . . P C 2
H18D H 0.7405 0.6085 0.2806 0.059 Uiso 0.6 1 calc R U P C 2
H18E H 0.7296 0.6891 0.2646 0.059 Uiso 0.6 1 calc R U P C 2
H18F H 0.6620 0.6400 0.2557 0.059 Uiso 0.6 1 calc R U P C 2
C19A C 0.9096(5) 0.9232(4) 0.4330(6) 0.070(3) Uani 1 1 d . . . . .
H19A H 0.9464 0.8985 0.4728 0.104 Uiso 1 1 calc R U . . .
H19B H 0.8799 0.9493 0.4619 0.104 Uiso 1 1 calc R U . . .
H19C H 0.9322 0.9546 0.4012 0.104 Uiso 1 1 calc R U . . .
C20A C 0.8052(5) 0.9090(5) 0.3117(6) 0.083(3) Uani 1 1 d . . . . .
H20A H 0.7769 0.8752 0.2747 0.124 Uiso 1 1 calc R U . . .
H20B H 0.8272 0.9409 0.2799 0.124 Uiso 1 1 calc R U . . .
H20C H 0.7744 0.9345 0.3399 0.124 Uiso 1 1 calc R U . . .
C21A C 0.9104(4) 0.8319(4) 0.3288(4) 0.0509(18) Uani 1 1 d . . . . .
H21A H 0.9482 0.8081 0.3682 0.076 Uiso 1 1 calc R U . . .
H21B H 0.9317 0.8639 0.2964 0.076 Uiso 1 1 calc R U . . .
H21C H 0.8812 0.7984 0.2924 0.076 Uiso 1 1 calc R U . . .
C23A C 0.6103(4) 0.8905(4) 0.4889(5) 0.0480(17) Uani 1 1 d . . . . .
C22A C 0.6444(6) 0.8242(5) 0.5249(7) 0.026(2) Uiso 0.5 1 d . . P D 1
H22A H 0.6236 0.8103 0.5709 0.031 Uiso 0.5 1 calc R U P D 1
H22B H 0.6336 0.7878 0.4827 0.031 Uiso 0.5 1 calc R U P D 1
C24A C 0.5308(7) 0.8790(8) 0.4531(9) 0.043(3) Uiso 0.5 1 d . . P D 1
H24A H 0.5091 0.9218 0.4287 0.065 Uiso 0.5 1 calc R U P D 1
H24B H 0.5081 0.8646 0.4968 0.065 Uiso 0.5 1 calc R U P D 1
H24C H 0.5244 0.8433 0.4110 0.065 Uiso 0.5 1 calc R U P D 1
C25A C 0.6472(8) 0.9139(8) 0.4196(9) 0.047(3) Uiso 0.5 1 d . . P D 1
H25A H 0.6922 0.9368 0.4442 0.070 Uiso 0.5 1 calc R U P D 1
H25B H 0.6159 0.9457 0.3826 0.070 Uiso 0.5 1 calc R U P D 1
H25C H 0.6564 0.8737 0.3886 0.070 Uiso 0.5 1 calc R U P D 1
C26A C 0.6216(10) 0.9517(10) 0.5451(11) 0.047(4) Uiso 0.5 1 d . . P D 1
H26A H 0.6678 0.9725 0.5457 0.071 Uiso 0.5 1 calc R U P D 1
H26B H 0.6206 0.9371 0.6007 0.071 Uiso 0.5 1 calc R U P D 1
H26C H 0.5838 0.9854 0.5256 0.071 Uiso 0.5 1 calc R U P D 1
C22C C 0.676(3) 0.860(3) 0.490(3) 0.25(3) Uiso 0.5 1 d . . P D 2
H22C H 0.6667 0.8262 0.4454 0.298 Uiso 0.5 1 calc R U P D 2
H22D H 0.7052 0.8967 0.4739 0.298 Uiso 0.5 1 calc R U P D 2
C24C C 0.597(3) 0.928(3) 0.417(4) 0.27(3) Uiso 0.5 1 d . . P D 2
H24D H 0.6138 0.9749 0.4281 0.404 Uiso 0.5 1 calc R U P D 2
H24E H 0.5461 0.9278 0.3916 0.404 Uiso 0.5 1 calc R U P D 2
H24F H 0.6225 0.9066 0.3787 0.404 Uiso 0.5 1 calc R U P D 2
C25C C 0.553(3) 0.849(3) 0.493(4) 0.28(3) Uiso 0.5 1 d . . P D 2
H25D H 0.5425 0.8189 0.4452 0.413 Uiso 0.5 1 calc R U P D 2
H25E H 0.5118 0.8781 0.4932 0.413 Uiso 0.5 1 calc R U P D 2
H25F H 0.5650 0.8219 0.5431 0.413 Uiso 0.5 1 calc R U P D 2
C26C C 0.6229(12) 0.9380(11) 0.5666(13) 0.060(5) Uiso 0.5 1 d . . P D 2
H26D H 0.6678 0.9628 0.5723 0.089 Uiso 0.5 1 calc R U P D 2
H26E H 0.6249 0.9099 0.6154 0.089 Uiso 0.5 1 calc R U P D 2
H26F H 0.5837 0.9709 0.5604 0.089 Uiso 0.5 1 calc R U P D 2
W1B W 0.35133(2) 0.72852(2) 0.51217(2) 0.02975(7) Uani 1 1 d . . . . .
O1B O 0.3891(2) 0.7717(2) 0.4450(3) 0.039(1) Uani 1 1 d . . . . .
O2B O 0.3106(2) 0.6560(2) 0.4448(3) 0.0354(9) Uani 1 1 d . . . . .
O3B O 0.2646(2) 0.7777(2) 0.4965(3) 0.0365(10) Uani 1 1 d . . . . .
O4B O 0.3835(2) 0.7947(2) 0.6066(3) 0.0385(10) Uani 1 1 d . . . . .
O5B O 0.4308(2) 0.6768(2) 0.5659(3) 0.0428(10) Uani 1 1 d . . . . .
O6B O 0.3080(2) 0.6766(2) 0.6067(2) 0.0352(9) Uani 1 1 d . . . . .
C2B C 0.2117(4) 0.5808(4) 0.3913(4) 0.0488(17) Uani 1 1 d . . . . .
C1B C 0.2835(5) 0.5876(4) 0.4480(5) 0.0241(17) Uiso 0.6 1 d . . P E 1
H1BA H 0.2803 0.5770 0.5047 0.029 Uiso 0.6 1 calc R U P E 1
H1BB H 0.3166 0.5543 0.4323 0.029 Uiso 0.6 1 calc R U P E 1
C3B C 0.1861(8) 0.5058(7) 0.4089(8) 0.056(3) Uiso 0.6 1 d . . P E 1
H3BA H 0.1994 0.4968 0.4679 0.084 Uiso 0.6 1 calc R U P E 1
H3BB H 0.2089 0.4719 0.3803 0.084 Uiso 0.6 1 calc R U P E 1
H3BC H 0.1344 0.5026 0.3893 0.084 Uiso 0.6 1 calc R U P E 1
C4B C 0.1596(7) 0.6323(7) 0.4222(8) 0.054(3) Uiso 0.6 1 d . . P E 1
H4BA H 0.1550 0.6184 0.4768 0.081 Uiso 0.6 1 calc R U P E 1
H4BB H 0.1128 0.6313 0.3840 0.081 Uiso 0.6 1 calc R U P E 1
H4BC H 0.1790 0.6789 0.4247 0.081 Uiso 0.6 1 calc R U P E 1
C5B C 0.2081(7) 0.5892(7) 0.3059(7) 0.046(3) Uiso 0.6 1 d . . P E 1
H5BA H 0.2150 0.5447 0.2818 0.069 Uiso 0.6 1 calc R U P E 1
H5BB H 0.2453 0.6210 0.2986 0.069 Uiso 0.6 1 calc R U P E 1
H5BC H 0.1614 0.6077 0.2786 0.069 Uiso 0.6 1 calc R U P E 1
C1D C 0.2487(12) 0.6215(12) 0.4576(13) 0.062(5) Uiso 0.4 1 d . . P E 2
H1DA H 0.2632 0.5917 0.5065 0.074 Uiso 0.4 1 calc R U P E 2
H1DB H 0.2155 0.6563 0.4700 0.074 Uiso 0.4 1 calc R U P E 2
C3D C 0.1543(12) 0.5411(13) 0.3941(15) 0.068(6) Uiso 0.4 1 d . . P E 2
H3DA H 0.1626 0.5179 0.4473 0.101 Uiso 0.4 1 calc R U P E 2
H3DB H 0.1472 0.5068 0.3503 0.101 Uiso 0.4 1 calc R U P E 2
H3DC H 0.1119 0.5701 0.3868 0.101 Uiso 0.4 1 calc R U P E 2
C4D C 0.2732(12) 0.5279(12) 0.3746(14) 0.064(6) Uiso 0.4 1 d . . P E 2
H4DA H 0.2874 0.4966 0.4212 0.097 Uiso 0.4 1 calc R U P E 2
H4DB H 0.3146 0.5542 0.3680 0.097 Uiso 0.4 1 calc R U P E 2
H4DC H 0.2541 0.5014 0.3247 0.097 Uiso 0.4 1 calc R U P E 2
C5D C 0.2026(11) 0.6251(11) 0.3048(12) 0.052(5) Uiso 0.4 1 d . . P E 2
H5DA H 0.1665 0.6608 0.3024 0.078 Uiso 0.4 1 calc R U P E 2
H5DB H 0.1878 0.5941 0.2579 0.078 Uiso 0.4 1 calc R U P E 2
H5DC H 0.2481 0.6464 0.3031 0.078 Uiso 0.4 1 calc R U P E 2
C6B C 0.2191(4) 0.8000(3) 0.5466(4) 0.0391(14) Uani 1 1 d . . . . .
H6BA H 0.2483 0.8170 0.5994 0.047 Uiso 1 1 calc R U . . .
H6BB H 0.1907 0.7607 0.5582 0.047 Uiso 1 1 calc R U . . .
C7B C 0.1697(4) 0.8564(3) 0.5055(4) 0.0416(15) Uani 1 1 d . . . . .
C8B C 0.1236(4) 0.8776(4) 0.5641(5) 0.056(2) Uani 1 1 d . . . . .
H8BA H 0.0965 0.8379 0.5757 0.084 Uiso 1 1 calc R U . . .
H8BB H 0.0907 0.9139 0.5388 0.084 Uiso 1 1 calc R U . . .
H8BC H 0.1541 0.8946 0.6154 0.084 Uiso 1 1 calc R U . . .
C9B C 0.1213(4) 0.8287(4) 0.4263(5) 0.0557(19) Uani 1 1 d . . . . .
H9BA H 0.0943 0.7894 0.4391 0.084 Uiso 1 1 calc R U . . .
H9BB H 0.1504 0.8143 0.3887 0.084 Uiso 1 1 calc R U . . .
H9BC H 0.0883 0.8648 0.4004 0.084 Uiso 1 1 calc R U . . .
C10B C 0.2121(4) 0.9174(4) 0.4864(5) 0.057(2) Uani 1 1 d . . . . .
H10G H 0.2406 0.9033 0.4482 0.086 Uiso 1 1 calc R U . . .
H10H H 0.2435 0.9342 0.5372 0.086 Uiso 1 1 calc R U . . .
H10I H 0.1794 0.9540 0.4616 0.086 Uiso 1 1 calc R U . . .
C12B C 0.3917(4) 0.7902(4) 0.6855(4) 0.0396(14) Uani 1 1 d . . . . .
C13B C 0.3665(4) 0.7367(4) 0.7241(4) 0.0402(15) Uani 1 1 d . . . . .
H13B H 0.3789 0.7357 0.7823 0.048 Uiso 1 1 calc R U . . .
C14B C 0.3233(4) 0.6832(3) 0.6829(4) 0.0383(14) Uani 1 1 d . . . . .
C11B C 0.4260(5) 0.8552(5) 0.7296(5) 0.064(2) Uani 1 1 d . . . . .
C16B C 0.3646(7) 0.9181(7) 0.6953(8) 0.061(3) Uiso 0.65 1 d . . P F 1
H16G H 0.3522 0.9184 0.6353 0.092 Uiso 0.65 1 calc R U P F 1
H16H H 0.3845 0.9627 0.7156 0.092 Uiso 0.65 1 calc R U P F 1
H16I H 0.3218 0.9092 0.7154 0.092 Uiso 0.65 1 calc R U P F 1
C17B C 0.4792(6) 0.8822(5) 0.6923(6) 0.034(2) Uiso 0.65 1 d . . P F 1
H17G H 0.4566 0.9028 0.6395 0.051 Uiso 0.65 1 calc R U P F 1
H17H H 0.5109 0.8451 0.6838 0.051 Uiso 0.65 1 calc R U P F 1
H17I H 0.5068 0.9171 0.7281 0.051 Uiso 0.65 1 calc R U P F 1
C18B C 0.4390(6) 0.8564(6) 0.8178(7) 0.047(2) Uiso 0.65 1 d . . P F 1
H18G H 0.4078 0.8904 0.8344 0.070 Uiso 0.65 1 calc R U P F 1
H18H H 0.4887 0.8687 0.8412 0.070 Uiso 0.65 1 calc R U P F 1
H18I H 0.4292 0.8110 0.8376 0.070 Uiso 0.65 1 calc R U P F 1
C16D C 0.3735(13) 0.8905(13) 0.7566(15) 0.059(6) Uiso 0.35 1 d . . P F 2
H16J H 0.3412 0.9125 0.7099 0.088 Uiso 0.35 1 calc R U P F 2
H16K H 0.3956 0.9255 0.7964 0.088 Uiso 0.35 1 calc R U P F 2
H16L H 0.3468 0.8583 0.7827 0.088 Uiso 0.35 1 calc R U P F 2
C17D C 0.5054(15) 0.8636(15) 0.7058(17) 0.064(7) Uiso 0.35 1 d . . P F 2
H17J H 0.4986 0.8832 0.6508 0.096 Uiso 0.35 1 calc R U P F 2
H17K H 0.5279 0.8184 0.7072 0.096 Uiso 0.35 1 calc R U P F 2
H17L H 0.5359 0.8939 0.7456 0.096 Uiso 0.35 1 calc R U P F 2
C18D C 0.4764(11) 0.8187(11) 0.8239(12) 0.047(5) Uiso 0.35 1 d . . P F 2
H18J H 0.5073 0.7824 0.8118 0.070 Uiso 0.35 1 calc R U P F 2
H18K H 0.4437 0.7995 0.8547 0.070 Uiso 0.35 1 calc R U P F 2
H18L H 0.5055 0.8545 0.8567 0.070 Uiso 0.35 1 calc R U P F 2
C15B C 0.2800(6) 0.6324(5) 0.7275(6) 0.022(2) Uiso 0.55 1 d . . P G 1
C19B C 0.2316(7) 0.5829(6) 0.6700(7) 0.034(2) Uiso 0.55 1 d . . P G 1
H19D H 0.2070 0.5533 0.7017 0.051 Uiso 0.55 1 calc R U P G 1
H19E H 0.2601 0.5546 0.6416 0.051 Uiso 0.55 1 calc R U P G 1
H19F H 0.1965 0.6089 0.6297 0.051 Uiso 0.55 1 calc R U P G 1
C20B C 0.2346(8) 0.6762(8) 0.7716(9) 0.034(3) Uiso 0.55 1 d . . P G 1
H20D H 0.2077 0.6461 0.8000 0.051 Uiso 0.55 1 calc R U P G 1
H20E H 0.2016 0.7042 0.7314 0.051 Uiso 0.55 1 calc R U P G 1
H20F H 0.2656 0.7061 0.8115 0.051 Uiso 0.55 1 calc R U P G 1
C21B C 0.3366(7) 0.5926(6) 0.7904(8) 0.038(3) Uiso 0.55 1 d . . P G 1
H21D H 0.3131 0.5604 0.8202 0.057 Uiso 0.55 1 calc R U P G 1
H21E H 0.3654 0.6249 0.8291 0.057 Uiso 0.55 1 calc R U P G 1
H21F H 0.3672 0.5673 0.7618 0.057 Uiso 0.55 1 calc R U P G 1
C15D C 0.3058(9) 0.6339(8) 0.7417(10) 0.035(4) Uiso 0.45 1 d . . P G 2
C19D C 0.2654(10) 0.5757(9) 0.6869(11) 0.051(4) Uiso 0.45 1 d . . P G 2
H19G H 0.2976 0.5530 0.6582 0.076 Uiso 0.45 1 calc R U P G 2
H19H H 0.2251 0.5952 0.6468 0.076 Uiso 0.45 1 calc R U P G 2
H19I H 0.2480 0.5423 0.7212 0.076 Uiso 0.45 1 calc R U P G 2
C20D C 0.2526(11) 0.6693(11) 0.7830(13) 0.045(5) Uiso 0.45 1 d . . P G 2
H20G H 0.2765 0.7065 0.8181 0.068 Uiso 0.45 1 calc R U P G 2
H20H H 0.2341 0.6359 0.8163 0.068 Uiso 0.45 1 calc R U P G 2
H20I H 0.2133 0.6881 0.7410 0.068 Uiso 0.45 1 calc R U P G 2
C21D C 0.3666(10) 0.606(1) 0.8061(11) 0.051(4) Uiso 0.45 1 d . . P G 2
H21G H 0.3918 0.6439 0.8388 0.076 Uiso 0.45 1 calc R U P G 2
H21H H 0.3994 0.5815 0.7797 0.076 Uiso 0.45 1 calc R U P G 2
H21I H 0.3484 0.5745 0.8417 0.076 Uiso 0.45 1 calc R U P G 2
C23B C 0.5427(4) 0.6198(4) 0.6219(4) 0.0472(17) Uani 1 1 d . . . . .
C22B C 0.5013(8) 0.6827(8) 0.5917(10) 0.049(3) Uiso 0.5 1 d . . P H 1
H22E H 0.5112 0.7170 0.6364 0.059 Uiso 0.5 1 calc R U P H 1
H22H H 0.5197 0.7015 0.5461 0.059 Uiso 0.5 1 calc R U P H 1
C24B C 0.5272(8) 0.5623(8) 0.552(1) 0.053(4) Uiso 0.5 1 d . . P H 1
H24G H 0.4775 0.5474 0.5426 0.080 Uiso 0.5 1 calc R U P H 1
H24H H 0.5586 0.5230 0.5695 0.080 Uiso 0.5 1 calc R U P H 1
H24I H 0.5359 0.5812 0.5012 0.080 Uiso 0.5 1 calc R U P H 1
C25B C 0.618(1) 0.6306(11) 0.6552(13) 0.076(5) Uiso 0.5 1 d . . P H 1
H25G H 0.6452 0.5989 0.6291 0.114 Uiso 0.5 1 calc R U P H 1
H25H H 0.6293 0.6222 0.7144 0.114 Uiso 0.5 1 calc R U P H 1
H25I H 0.6304 0.6779 0.6447 0.114 Uiso 0.5 1 calc R U P H 1
C26B C 0.5068(11) 0.5875(10) 0.6900(12) 0.069(5) Uiso 0.5 1 d . . P H 1
H26G H 0.4813 0.5455 0.6686 0.104 Uiso 0.5 1 calc R U P H 1
H26H H 0.4734 0.6205 0.7040 0.104 Uiso 0.5 1 calc R U P H 1
H26I H 0.5438 0.5766 0.7391 0.104 Uiso 0.5 1 calc R U P H 1
C22D C 0.4977(8) 0.6590(8) 0.5501(10) 0.050(3) Uiso 0.5 1 d . . P H 2
H22F H 0.5230 0.7012 0.5405 0.060 Uiso 0.5 1 calc R U P H 2
H22G H 0.4900 0.6304 0.5001 0.060 Uiso 0.5 1 calc R U P H 2
C24D C 0.6131(10) 0.6041(10) 0.5944(12) 0.072(5) Uiso 0.5 1 d . . P H 2
H24J H 0.6040 0.5689 0.5516 0.108 Uiso 0.5 1 calc R U P H 2
H24K H 0.6493 0.5876 0.6415 0.108 Uiso 0.5 1 calc R U P H 2
H24L H 0.6300 0.6460 0.5729 0.108 Uiso 0.5 1 calc R U P H 2
C25D C 0.5695(10) 0.6798(10) 0.6912(11) 0.068(5) Uiso 0.5 1 d . . P H 2
H25J H 0.5291 0.6957 0.7121 0.101 Uiso 0.5 1 calc R U P H 2
H25K H 0.5892 0.7183 0.6663 0.101 Uiso 0.5 1 calc R U P H 2
H25L H 0.6061 0.6610 0.7364 0.101 Uiso 0.5 1 calc R U P H 2
C26D C 0.5094(12) 0.5663(12) 0.6509(15) 0.084(6) Uiso 0.5 1 d . . P H 2
H26J H 0.4939 0.5325 0.6072 0.125 Uiso 0.5 1 calc R U P H 2
H26K H 0.4681 0.5836 0.6689 0.125 Uiso 0.5 1 calc R U P H 2
H26L H 0.5426 0.5447 0.6972 0.125 Uiso 0.5 1 calc R U P H 2


_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
W1A O1A 1.702(5) . ?
W1A O2A 1.866(4) . ?
W1A O5A 1.877(5) . ?
W1A O3A 1.877(5) . ?
W1A O4A 2.008(4) . ?
W1A O6A 2.217(4) . ?
O2A C1A 1.380(9) . ?
O2A C1C 1.51(2) . ?
O3A C6A 1.419(9) . ?
O3A C6C 1.54(3) . ?
O4A C12A 1.296(7) . ?
O5A C22C 1.30(6) . ?
O5A C22A 1.373(12) . ?
O6A C14A 1.243(7) . ?
C2A C4C 1.45(2) . ?
C2A C1C 1.47(2) . ?
C2A C3A 1.494(14) . ?
C2A C3C 1.51(2) . ?
C2A C1A 1.526(10) . ?
C2A C4A 1.534(13) . ?
C2A C5A 1.552(14) . ?
C2A C5C 1.58(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C7A C10C 1.32(4) . ?
C7A C6C 1.37(3) . ?
C7A C9A 1.425(16) . ?
C7A C8C 1.55(4) . ?
C7A C8A 1.561(11) . ?
C7A C10A 1.561(11) . ?
C7A C6A 1.566(10) . ?
C7A C9C 1.77(3) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C10C H10D 0.9800 . ?
C10C H10E 0.9800 . ?
C10C H10F 0.9800 . ?
C11A C16A 1.318(15) . ?
C11A C18C 1.424(13) . ?
C11A C12A 1.548(10) . ?
C11A C17C 1.560(19) . ?
C11A C17A 1.58(2) . ?
C11A C16C 1.645(18) . ?
C11A C18A 1.689(19) . ?
C12A C13A 1.362(9) . ?
C13A C14A 1.414(9) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.524(8) . ?
C15A C19A 1.526(12) . ?
C15A C21A 1.539(10) . ?
C15A C20A 1.542(10) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C16C H16D 0.9800 . ?
C16C H16E 0.9800 . ?
C16C H16F 0.9800 . ?
C17C H17D 0.9800 . ?
C17C H17E 0.9800 . ?
C17C H17F 0.9800 . ?
C18C H18D 0.9800 . ?
C18C H18E 0.9800 . ?
C18C H18F 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C23A C25C 1.38(6) . ?
C23A C24C 1.39(6) . ?
C23A C22C 1.39(5) . ?
C23A C26A 1.506(19) . ?
C23A C22A 1.513(13) . ?
C23A C24A 1.531(16) . ?
C23A C25A 1.570(17) . ?
C23A C26C 1.57(2) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C22C H22C 0.9900 . ?
C22C H22D 0.9900 . ?
C24C H24D 0.9800 . ?
C24C H24E 0.9800 . ?
C24C H24F 0.9800 . ?
C25C H25D 0.9800 . ?
C25C H25E 0.9800 . ?
C25C H25F 0.9800 . ?
C26C H26D 0.9800 . ?
C26C H26E 0.9800 . ?
C26C H26F 0.9800 . ?
W1B O1B 1.704(4) . ?
W1B O2B 1.866(4) . ?
W1B O5B 1.883(5) . ?
W1B O3B 1.898(4) . ?
W1B O4B 2.027(4) . ?
W1B O6B 2.208(4) . ?
O2B C1D 1.43(2) . ?
O2B C1B 1.440(9) . ?
O3B C6B 1.422(7) . ?
O4B C12B 1.301(7) . ?
O5B C22B 1.336(15) . ?
O5B C22D 1.424(16) . ?
O6B C14B 1.251(7) . ?
C2B C3D 1.36(2) . ?
C2B C1D 1.42(2) . ?
C2B C5B 1.430(14) . ?
C2B C1B 1.495(11) . ?
C2B C3B 1.593(15) . ?
C2B C4B 1.594(15) . ?
C2B C4D 1.65(2) . ?
C2B C5D 1.66(2) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C6B C7B 1.515(8) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C10B 1.522(10) . ?
C7B C8B 1.532(9) . ?
C7B C9B 1.535(11) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10G 0.9800 . ?
C10B H10H 0.9800 . ?
C10B H10I 0.9800 . ?
C12B C13B 1.379(9) . ?
C12B C11B 1.538(10) . ?
C13B C14B 1.412(9) . ?
C13B H13B 0.9500 . ?
C14B C15D 1.474(16) . ?
C14B C15B 1.594(12) . ?
C11B C16D 1.39(2) . ?
C11B C17B 1.425(12) . ?
C11B C18B 1.444(13) . ?
C11B C17D 1.68(3) . ?
C11B C16B 1.712(16) . ?
C11B C18D 1.80(2) . ?
C16B H16G 0.9800 . ?
C16B H16H 0.9800 . ?
C16B H16I 0.9800 . ?
C17B H17G 0.9800 . ?
C17B H17H 0.9800 . ?
C17B H17I 0.9800 . ?
C18B H18G 0.9800 . ?
C18B H18H 0.9800 . ?
C18B H18I 0.9800 . ?
C16D H16J 0.9800 . ?
C16D H16K 0.9800 . ?
C16D H16L 0.9800 . ?
C17D H17J 0.9800 . ?
C17D H17K 0.9800 . ?
C17D H17L 0.9800 . ?
C18D H18J 0.9800 . ?
C18D H18K 0.9800 . ?
C18D H18L 0.9800 . ?
C15B C19B 1.523(16) . ?
C15B C20B 1.534(18) . ?
C15B C21B 1.541(16) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C15D C21D 1.50(2) . ?
C15D C20D 1.53(3) . ?
C15D C19D 1.55(2) . ?
C19D H19G 0.9800 . ?
C19D H19H 0.9800 . ?
C19D H19I 0.9800 . ?
C20D H20G 0.9800 . ?
C20D H20H 0.9800 . ?
C20D H20I 0.9800 . ?
C21D H21G 0.9800 . ?
C21D H21H 0.9800 . ?
C21D H21I 0.9800 . ?
C23B C26D 1.37(2) . ?
C23B C25B 1.45(2) . ?
C23B C22B 1.487(16) . ?
C23B C22D 1.518(16) . ?
C23B C24D 1.57(2) . ?
C23B C24B 1.600(17) . ?
C23B C26B 1.60(2) . ?
C23B C25D 1.645(19) . ?
C22B H22E 0.9900 . ?
C22B H22H 0.9900 . ?
C24B H24G 0.9800 . ?
C24B H24H 0.9800 . ?
C24B H24I 0.9800 . ?
C25B H25G 0.9800 . ?
C25B H25H 0.9800 . ?
C25B H25I 0.9800 . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C26B H26I 0.9800 . ?
C22D H22F 0.9900 . ?
C22D H22G 0.9900 . ?
C24D H24J 0.9800 . ?
C24D H24K 0.9800 . ?
C24D H24L 0.9800 . ?
C25D H25J 0.9800 . ?
C25D H25K 0.9800 . ?
C25D H25L 0.9800 . ?
C26D H26J 0.9800 . ?
C26D H26K 0.9800 . ?
C26D H26L 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
O1A W1A O2A 101.2(2) . . ?
O1A W1A O5A 98.3(3) . . ?
O2A W1A O5A 92.7(2) . . ?
O1A W1A O3A 97.4(3) . . ?
O2A W1A O3A 93.1(2) . . ?
O5A W1A O3A 161.8(3) . . ?
O1A W1A O4A 94.2(2) . . ?
O2A W1A O4A 164.58(18) . . ?
O5A W1A O4A 84.6(2) . . ?
O3A W1A O4A 85.1(2) . . ?
O1A W1A O6A 174.5(2) . . ?
O2A W1A O6A 84.24(18) . . ?
O5A W1A O6A 82.0(2) . . ?
O3A W1A O6A 81.5(2) . . ?
O4A W1A O6A 80.35(16) . . ?
C1A O2A W1A 141.1(5) . . ?
C1C O2A W1A 123.3(8) . . ?
C6A O3A W1A 135.1(5) . . ?
C6C O3A W1A 142.5(11) . . ?
C12A O4A W1A 136.0(4) . . ?
C22C O5A W1A 148(3) . . ?
C22A O5A W1A 141.2(6) . . ?
C14A O6A W1A 131.3(4) . . ?
C4C C2A C1C 114.0(13) . . ?
C4C C2A C3C 109.5(14) . . ?
C1C C2A C3C 113.7(13) . . ?
C3A C2A C1A 111.6(7) . . ?
C3A C2A C4A 111.5(8) . . ?
C1A C2A C4A 106.9(7) . . ?
C3A C2A C5A 111.1(8) . . ?
C1A C2A C5A 106.4(7) . . ?
C4A C2A C5A 109.2(8) . . ?
C4C C2A C5C 106.4(13) . . ?
C1C C2A C5C 107.6(12) . . ?
C3C C2A C5C 104.8(13) . . ?
O2A C1A C2A 112.5(6) . . ?
O2A C1A H1AA 109.1 . . ?
C2A C1A H1AA 109.1 . . ?
O2A C1A H1AB 109.1 . . ?
C2A C1A H1AB 109.1 . . ?
H1AA C1A H1AB 107.8 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2A C1C O2A 108.7(13) . . ?
C2A C1C H1CA 110.0 . . ?
O2A C1C H1CA 110.0 . . ?
C2A C1C H1CB 110.0 . . ?
O2A C1C H1CB 110.0 . . ?
H1CA C1C H1CB 108.3 . . ?
C2A C3C H3CA 109.5 . . ?
C2A C3C H3CB 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
C2A C3C H3CC 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C2A C4C H4CA 109.5 . . ?
C2A C4C H4CB 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
C2A C4C H4CC 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C2A C5C H5CA 109.5 . . ?
C2A C5C H5CB 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
C2A C5C H5CC 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C10C C7A C6C 131(2) . . ?
C10C C7A C8C 116(2) . . ?
C6C C7A C8C 108.0(19) . . ?
C9A C7A C8A 111.7(8) . . ?
C9A C7A C10A 112.7(8) . . ?
C8A C7A C10A 107.0(7) . . ?
C9A C7A C6A 114.5(8) . . ?
C8A C7A C6A 105.5(6) . . ?
C10A C7A C6A 104.8(6) . . ?
C10C C7A C9C 98(2) . . ?
C6C C7A C9C 96.7(16) . . ?
C8C C7A C9C 95.2(18) . . ?
O3A C6A C7A 108.3(6) . . ?
O3A C6A H6AA 110.0 . . ?
C7A C6A H6AA 110.0 . . ?
O3A C6A H6AB 110.0 . . ?
C7A C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.4 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7A C6C O3A 112.7(19) . . ?
C7A C6C H6CA 109.1 . . ?
O3A C6C H6CA 109.1 . . ?
C7A C6C H6CB 109.1 . . ?
O3A C6C H6CB 109.1 . . ?
H6CA C6C H6CB 107.8 . . ?
C7A C8C H8CA 109.5 . . ?
C7A C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
C7A C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C7A C9C H9CA 109.5 . . ?
C7A C9C H9CB 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
C7A C9C H9CC 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C7A C10C H10D 109.5 . . ?
C7A C10C H10E 109.5 . . ?
H10D C10C H10E 109.5 . . ?
C7A C10C H10F 109.5 . . ?
H10D C10C H10F 109.5 . . ?
H10E C10C H10F 109.5 . . ?
C16A C11A C12A 114.9(8) . . ?
C18C C11A C12A 120.2(8) . . ?
C18C C11A C17C 108.1(10) . . ?
C12A C11A C17C 109.4(9) . . ?
C16A C11A C17A 125.4(11) . . ?
C12A C11A C17A 99.1(9) . . ?
C18C C11A C16C 108.2(9) . . ?
C12A C11A C16C 107.2(8) . . ?
C17C C11A C16C 102.3(11) . . ?
C16A C11A C18A 114.6(10) . . ?
C12A C11A C18A 101.0(9) . . ?
C17A C11A C18A 98.0(11) . . ?
O4A C12A C13A 124.1(6) . . ?
O4A C12A C11A 112.8(6) . . ?
C13A C12A C11A 123.1(6) . . ?
C12A C13A C14A 124.8(5) . . ?
C12A C13A H13A 117.6 . . ?
C14A C13A H13A 117.6 . . ?
O6A C14A C13A 123.3(5) . . ?
O6A C14A C15A 117.9(6) . . ?
C13A C14A C15A 118.8(6) . . ?
C14A C15A C19A 110.1(6) . . ?
C14A C15A C21A 110.5(6) . . ?
C19A C15A C21A 109.2(6) . . ?
C14A C15A C20A 108.1(6) . . ?
C19A C15A C20A 110.8(7) . . ?
C21A C15A C20A 108.0(6) . . ?
C11A C16A H16A 109.5 . . ?
C11A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C11A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C11A C17A H17A 109.5 . . ?
C11A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C11A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C11A C18A H18A 109.5 . . ?
C11A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C11A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C11A C16C H16D 109.5 . . ?
C11A C16C H16E 109.5 . . ?
H16D C16C H16E 109.5 . . ?
C11A C16C H16F 109.5 . . ?
H16D C16C H16F 109.5 . . ?
H16E C16C H16F 109.5 . . ?
C11A C17C H17D 109.5 . . ?
C11A C17C H17E 109.5 . . ?
H17D C17C H17E 109.5 . . ?
C11A C17C H17F 109.5 . . ?
H17D C17C H17F 109.5 . . ?
H17E C17C H17F 109.5 . . ?
C11A C18C H18D 109.5 . . ?
C11A C18C H18E 109.5 . . ?
H18D C18C H18E 109.5 . . ?
C11A C18C H18F 109.5 . . ?
H18D C18C H18F 109.5 . . ?
H18E C18C H18F 109.5 . . ?
C15A C19A H19A 109.5 . . ?
C15A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C15A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C15A C20A H20A 109.5 . . ?
C15A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C15A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C15A C21A H21A 109.5 . . ?
C15A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C15A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C25C C23A C24C 111(3) . . ?
C25C C23A C22C 119(3) . . ?
C24C C23A C22C 102(3) . . ?
C26A C23A C22A 116.2(10) . . ?
C26A C23A C24A 110.3(10) . . ?
C22A C23A C24A 109.7(9) . . ?
C26A C23A C25A 102.1(10) . . ?
C22A C23A C25A 108.2(8) . . ?
C24A C23A C25A 109.9(9) . . ?
C25C C23A C26C 106(3) . . ?
C24C C23A C26C 112(3) . . ?
C22C C23A C26C 106(3) . . ?
O5A C22A C23A 112.6(8) . . ?
O5A C22A H22A 109.1 . . ?
C23A C22A H22A 109.1 . . ?
O5A C22A H22B 109.1 . . ?
C23A C22A H22B 109.1 . . ?
H22A C22A H22B 107.8 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O5A C22C C23A 126(4) . . ?
O5A C22C H22C 105.8 . . ?
C23A C22C H22C 105.8 . . ?
O5A C22C H22D 105.8 . . ?
C23A C22C H22D 105.8 . . ?
H22C C22C H22D 106.2 . . ?
C23A C24C H24D 109.5 . . ?
C23A C24C H24E 109.5 . . ?
H24D C24C H24E 109.5 . . ?
C23A C24C H24F 109.5 . . ?
H24D C24C H24F 109.5 . . ?
H24E C24C H24F 109.5 . . ?
C23A C25C H25D 109.5 . . ?
C23A C25C H25E 109.5 . . ?
H25D C25C H25E 109.5 . . ?
C23A C25C H25F 109.5 . . ?
H25D C25C H25F 109.5 . . ?
H25E C25C H25F 109.5 . . ?
C23A C26C H26D 109.5 . . ?
C23A C26C H26E 109.5 . . ?
H26D C26C H26E 109.5 . . ?
C23A C26C H26F 109.5 . . ?
H26D C26C H26F 109.5 . . ?
H26E C26C H26F 109.5 . . ?
O1B W1B O2B 99.16(19) . . ?
O1B W1B O5B 98.8(2) . . ?
O2B W1B O5B 93.7(2) . . ?
O1B W1B O3B 99.2(2) . . ?
O2B W1B O3B 93.75(19) . . ?
O5B W1B O3B 159.07(19) . . ?
O1B W1B O4B 95.87(19) . . ?
O2B W1B O4B 164.97(18) . . ?
O5B W1B O4B 84.28(19) . . ?
O3B W1B O4B 83.44(19) . . ?
O1B W1B O6B 175.71(19) . . ?
O2B W1B O6B 84.86(17) . . ?
O5B W1B O6B 79.35(18) . . ?
O3B W1B O6B 81.90(17) . . ?
O4B W1B O6B 80.13(16) . . ?
C1D O2B W1B 120.9(9) . . ?
C1B O2B W1B 141.8(5) . . ?
C6B O3B W1B 136.3(4) . . ?
C12B O4B W1B 134.1(4) . . ?
C22B O5B W1B 140.0(7) . . ?
C22D O5B W1B 135.8(7) . . ?
C14B O6B W1B 130.6(4) . . ?
C3D C2B C1D 123.8(15) . . ?
C5B C2B C1B 116.6(8) . . ?
C5B C2B C3B 110.4(8) . . ?
C1B C2B C3B 104.3(8) . . ?
C5B C2B C4B 111.6(9) . . ?
C1B C2B C4B 107.5(7) . . ?
C3B C2B C4B 105.7(9) . . ?
C3D C2B C4D 106.1(14) . . ?
C1D C2B C4D 103.4(13) . . ?
C3D C2B C5D 113.9(13) . . ?
C1D C2B C5D 109.0(13) . . ?
C4D C2B C5D 96.3(12) . . ?
O2B C1B C2B 110.6(7) . . ?
O2B C1B H1BA 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
O2B C1B H1BB 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 108.1 . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
C2B C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C2B C4B H4BA 109.5 . . ?
C2B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C2B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C2B C5B H5BA 109.5 . . ?
C2B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C2B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C2B C1D O2B 115.6(16) . . ?
C2B C1D H1DA 108.4 . . ?
O2B C1D H1DA 108.4 . . ?
C2B C1D H1DB 108.4 . . ?
O2B C1D H1DB 108.4 . . ?
H1DA C1D H1DB 107.5 . . ?
C2B C3D H3DA 109.5 . . ?
C2B C3D H3DB 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
C2B C3D H3DC 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
C2B C4D H4DA 109.5 . . ?
C2B C4D H4DB 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
C2B C4D H4DC 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C2B C5D H5DA 109.5 . . ?
C2B C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
C2B C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
O3B C6B C7B 111.5(5) . . ?
O3B C6B H6BA 109.3 . . ?
C7B C6B H6BA 109.3 . . ?
O3B C6B H6BB 109.3 . . ?
C7B C6B H6BB 109.3 . . ?
H6BA C6B H6BB 108.0 . . ?
C6B C7B C10B 110.5(6) . . ?
C6B C7B C8B 107.8(5) . . ?
C10B C7B C8B 110.4(6) . . ?
C6B C7B C9B 109.3(6) . . ?
C10B C7B C9B 110.0(6) . . ?
C8B C7B C9B 108.9(6) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10G 109.5 . . ?
C7B C10B H10H 109.5 . . ?
H10G C10B H10H 109.5 . . ?
C7B C10B H10I 109.5 . . ?
H10G C10B H10I 109.5 . . ?
H10H C10B H10I 109.5 . . ?
O4B C12B C13B 124.0(6) . . ?
O4B C12B C11B 111.7(6) . . ?
C13B C12B C11B 124.0(6) . . ?
C12B C13B C14B 124.3(6) . . ?
C12B C13B H13B 117.8 . . ?
C14B C13B H13B 117.8 . . ?
O6B C14B C13B 123.2(6) . . ?
O6B C14B C15D 125.7(9) . . ?
C13B C14B C15D 110.9(8) . . ?
O6B C14B C15B 113.2(7) . . ?
C13B C14B C15B 123.0(6) . . ?
C17B C11B C18B 118.4(8) . . ?
C16D C11B C12B 107.4(12) . . ?
C17B C11B C12B 111.6(7) . . ?
C18B C11B C12B 117.3(8) . . ?
C16D C11B C17D 143.9(16) . . ?
C12B C11B C17D 106.3(11) . . ?
C17B C11B C16B 96.0(8) . . ?
C18B C11B C16B 105.8(8) . . ?
C12B C11B C16B 103.9(7) . . ?
C16D C11B C18D 101.2(13) . . ?
C12B C11B C18D 100.4(9) . . ?
C17D C11B C18D 84.9(13) . . ?
C11B C16B H16G 109.5 . . ?
C11B C16B H16H 109.5 . . ?
H16G C16B H16H 109.5 . . ?
C11B C16B H16I 109.5 . . ?
H16G C16B H16I 109.5 . . ?
H16H C16B H16I 109.5 . . ?
C11B C17B H17G 109.5 . . ?
C11B C17B H17H 109.5 . . ?
H17G C17B H17H 109.5 . . ?
C11B C17B H17I 109.5 . . ?
H17G C17B H17I 109.5 . . ?
H17H C17B H17I 109.5 . . ?
C11B C18B H18G 109.5 . . ?
C11B C18B H18H 109.5 . . ?
H18G C18B H18H 109.5 . . ?
C11B C18B H18I 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
C11B C16D H16J 109.5 . . ?
C11B C16D H16K 109.5 . . ?
H16J C16D H16K 109.5 . . ?
C11B C16D H16L 109.5 . . ?
H16J C16D H16L 109.5 . . ?
H16K C16D H16L 109.5 . . ?
C11B C17D H17J 109.5 . . ?
C11B C17D H17K 109.5 . . ?
H17J C17D H17K 109.5 . . ?
C11B C17D H17L 109.5 . . ?
H17J C17D H17L 109.5 . . ?
H17K C17D H17L 109.5 . . ?
C11B C18D H18J 109.5 . . ?
C11B C18D H18K 109.5 . . ?
H18J C18D H18K 109.5 . . ?
C11B C18D H18L 109.5 . . ?
H18J C18D H18L 109.5 . . ?
H18K C18D H18L 109.5 . . ?
C19B C15B C20B 108.8(10) . . ?
C19B C15B C21B 110.3(9) . . ?
C20B C15B C21B 110.2(10) . . ?
C19B C15B C14B 114.1(8) . . ?
C20B C15B C14B 107.8(9) . . ?
C21B C15B C14B 105.5(9) . . ?
C15B C19B H19D 109.5 . . ?
C15B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C15B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C15B C20B H20D 109.5 . . ?
C15B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C15B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C15B C21B H21D 109.5 . . ?
C15B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C15B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C14B C15D C21D 117.0(14) . . ?
C14B C15D C20D 107.1(13) . . ?
C21D C15D C20D 109.5(14) . . ?
C14B C15D C19D 104.0(12) . . ?
C21D C15D C19D 111.3(14) . . ?
C20D C15D C19D 107.5(15) . . ?
C15D C19D H19G 109.5 . . ?
C15D C19D H19H 109.5 . . ?
H19G C19D H19H 109.5 . . ?
C15D C19D H19I 109.5 . . ?
H19G C19D H19I 109.5 . . ?
H19H C19D H19I 109.5 . . ?
C15D C20D H20G 109.5 . . ?
C15D C20D H20H 109.5 . . ?
H20G C20D H20H 109.5 . . ?
C15D C20D H20I 109.5 . . ?
H20G C20D H20I 109.5 . . ?
H20H C20D H20I 109.5 . . ?
C15D C21D H21G 109.5 . . ?
C15D C21D H21H 109.5 . . ?
H21G C21D H21H 109.5 . . ?
C15D C21D H21I 109.5 . . ?
H21G C21D H21I 109.5 . . ?
H21H C21D H21I 109.5 . . ?
C25B C23B C22B 115.2(12) . . ?
C26D C23B C22D 115.8(13) . . ?
C26D C23B C24D 117.9(13) . . ?
C22D C23B C24D 103.9(10) . . ?
C25B C23B C24B 112.5(11) . . ?
C22B C23B C24B 109.6(9) . . ?
C25B C23B C26B 110.3(12) . . ?
C22B C23B C26B 106.2(10) . . ?
C24B C23B C26B 102.1(11) . . ?
C26D C23B C25D 112.7(13) . . ?
C22D C23B C25D 103.4(10) . . ?
C24D C23B C25D 101.3(11) . . ?
O5B C22B C23B 117.8(11) . . ?
O5B C22B H22E 107.9 . . ?
C23B C22B H22E 107.9 . . ?
O5B C22B H22H 107.9 . . ?
C23B C22B H22H 107.9 . . ?
H22E C22B H22H 107.2 . . ?
C23B C24B H24G 109.5 . . ?
C23B C24B H24H 109.5 . . ?
H24G C24B H24H 109.5 . . ?
C23B C24B H24I 109.5 . . ?
H24G C24B H24I 109.5 . . ?
H24H C24B H24I 109.5 . . ?
C23B C25B H25G 109.5 . . ?
C23B C25B H25H 109.5 . . ?
H25G C25B H25H 109.5 . . ?
C23B C25B H25I 109.5 . . ?
H25G C25B H25I 109.5 . . ?
H25H C25B H25I 109.5 . . ?
C23B C26B H26G 109.5 . . ?
C23B C26B H26H 109.5 . . ?
H26G C26B H26H 109.5 . . ?
C23B C26B H26I 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
O5B C22D C23B 110.6(11) . . ?
O5B C22D H22F 109.5 . . ?
C23B C22D H22F 109.5 . . ?
O5B C22D H22G 109.5 . . ?
C23B C22D H22G 109.5 . . ?
H22F C22D H22G 108.1 . . ?
C23B C24D H24J 109.5 . . ?
C23B C24D H24K 109.5 . . ?
H24J C24D H24K 109.5 . . ?
C23B C24D H24L 109.5 . . ?
H24J C24D H24L 109.5 . . ?
H24K C24D H24L 109.5 . . ?
C23B C25D H25J 109.5 . . ?
C23B C25D H25K 109.5 . . ?
H25J C25D H25K 109.5 . . ?
C23B C25D H25L 109.5 . . ?
H25J C25D H25L 109.5 . . ?
H25K C25D H25L 109.5 . . ?
C23B C26D H26J 109.5 . . ?
C23B C26D H26K 109.5 . . ?
H26J C26D H26K 109.5 . . ?
C23B C26D H26L 109.5 . . ?
H26J C26D H26L 109.5 . . ?
H26K C26D H26L 109.5 . . ?

_refine_diff_density_max         3.333
_refine_diff_density_min         -2.696
_refine_diff_density_rms         0.147

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_bonsu18
_database_code_depnum_ccdc_archive 'CCDC 1454828'
# end Validation Reply Form

_audit_update_record             
;
2016-02-19 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT029_bonsu18             
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.951 Note
RESPONSE: Slightly different % between data collection strategy in 
Apex (Bruker) compared to % from SHELX
;
_vrf_PLAT201_bonsu18             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 6 Why ?
RESPONSE: Disordered atoms were refined isotropically
;
_vrf_PLAT213_bonsu18             
;
PROBLEM: Atom C16A has ADP max/min Ratio ..... 4.4 prolat
RESPONSE: C16a is from the minor part of the disorder
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C22 H38 O6 W1), 0.5(C5 H12)'
_chemical_formula_sum            'C46.50 H82 O12 W2'
_chemical_formula_weight         1200.82

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.4587(8)
_cell_length_b                   15.2076(7)
_cell_length_c                   19.5770(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.2143(7)
_cell_angle_gamma                90
_cell_volume                     5327.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9259
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             2420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    4.368
_shelx_estimated_absorpt_T_min   0.522
_shelx_estimated_absorpt_T_max   0.545
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.5675
_exptl_absorpt_correction_T_max  0.6458
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29301
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.359
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             11486
_reflns_number_gt                8128
_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 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
; 
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and 
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C). 
Methyl ones were allowed to rotate around the corresponding C---C. 

The asymmetric unit consists of two chemically equivalent but
 crystallographically independent molecules, and a half pentane solvent molecule
 (located on an inversion symmetry element).  Each molecule has the C19 t-butyl
 groups disordered and refined in two parts.  Check for higher symmetry or a
 smaller unit cell did not provide any viable options, thus the use of the
 current space group and unit cell.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11486
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
W1A W 0.15404(2) 0.27963(2) 0.68011(2) 0.02288(6) Uani 1 1 d . . . . .
O1A O 0.17808(18) 0.18363(18) 0.72654(15) 0.0321(8) Uani 1 1 d . . . . .
O2A O 0.06369(19) 0.29851(19) 0.68548(16) 0.0357(8) Uani 1 1 d . . . . .
O3A O 0.15406(19) 0.40217(19) 0.62568(15) 0.0380(9) Uani 1 1 d . . . . .
O4A O 0.20903(18) 0.35375(16) 0.75980(14) 0.0288(7) Uani 1 1 d . . . . .
O5A O 0.26241(18) 0.2821(2) 0.65465(15) 0.0352(8) Uani 1 1 d . . . . .
O6A O 0.12625(17) 0.23240(18) 0.58327(15) 0.0273(7) Uani 1 1 d . . . . .
C1A C 0.1811(3) 0.4763(3) 0.6444(2) 0.0306(11) Uani 1 1 d . . . . .
C2A C 0.2254(3) 0.4931(3) 0.7133(2) 0.0320(12) Uani 1 1 d . . . . .
H2AA H 0.2483 0.5492 0.7229 0.038 Uiso 1 1 calc R U . . .
C3A C 0.2369(3) 0.4327(3) 0.7667(2) 0.0274(11) Uani 1 1 d . . . . .
C4A C 0.1658(3) 0.5473(3) 0.5872(2) 0.0355(12) Uani 1 1 d . . . . .
C5A C 0.2172(4) 0.5261(4) 0.5355(3) 0.075(2) Uani 1 1 d . . . . .
H5AA H 0.2084 0.5698 0.4976 0.112 Uiso 1 1 calc R U . . .
H5AB H 0.2053 0.4674 0.5153 0.112 Uiso 1 1 calc R U . . .
H5AC H 0.2698 0.5281 0.5616 0.112 Uiso 1 1 calc R U . . .
C6A C 0.0862(3) 0.5382(3) 0.5438(3) 0.0438(14) Uani 1 1 d . . . . .
H6AA H 0.0518 0.5456 0.5744 0.066 Uiso 1 1 calc R U . . .
H6AB H 0.0792 0.4798 0.5221 0.066 Uiso 1 1 calc R U . . .
H6AC H 0.0760 0.5833 0.5070 0.066 Uiso 1 1 calc R U . . .
C7A C 0.1790(4) 0.6374(3) 0.6141(3) 0.096(3) Uani 1 1 d . . . . .
H7AA H 0.1470 0.6494 0.6463 0.144 Uiso 1 1 calc R U . . .
H7AB H 0.1672 0.6789 0.5747 0.144 Uiso 1 1 calc R U . . .
H7AC H 0.2315 0.6439 0.6395 0.144 Uiso 1 1 calc R U . . .
C8A C 0.2834(3) 0.4550(3) 0.8409(2) 0.0339(12) Uani 1 1 d . . . . .
C9A C 0.2891(4) 0.3751(3) 0.8895(3) 0.069(2) Uani 1 1 d . . . . .
H9AA H 0.3208 0.3897 0.9361 0.104 Uiso 1 1 calc R U . . .
H9AB H 0.3110 0.3257 0.8695 0.104 Uiso 1 1 calc R U . . .
H9AC H 0.2391 0.3589 0.8940 0.104 Uiso 1 1 calc R U . . .
C10A C 0.3622(3) 0.4816(3) 0.8358(2) 0.0413(14) Uani 1 1 d . . . . .
H10A H 0.3933 0.4939 0.8831 0.062 Uiso 1 1 calc R U . . .
H10B H 0.3591 0.5343 0.8064 0.062 Uiso 1 1 calc R U . . .
H10C H 0.3845 0.4335 0.8146 0.062 Uiso 1 1 calc R U . . .
C11A C 0.2460(3) 0.5322(3) 0.8689(3) 0.0443(14) Uani 1 1 d . . . . .
H11A H 0.2738 0.5461 0.9171 0.066 Uiso 1 1 calc R U . . .
H11B H 0.1945 0.5164 0.8687 0.066 Uiso 1 1 calc R U . . .
H11C H 0.2457 0.5837 0.8387 0.066 Uiso 1 1 calc R U . . .
C12A C 0.2819(3) 0.2734(3) 0.5980(2) 0.0333(11) Uani 1 1 d . . . . .
C13A C 0.2300(3) 0.2477(3) 0.5346(2) 0.0285(11) Uani 1 1 d . . . . .
H13A H 0.2475 0.2438 0.4929 0.034 Uiso 1 1 calc R U . . .
C14A C 0.1577(3) 0.2286(2) 0.5298(2) 0.0234(10) Uani 1 1 d . . . . .
C15A C 0.3640(3) 0.2877(4) 0.6004(3) 0.0493(15) Uani 1 1 d . . . . .
C16A C 0.4045(4) 0.3234(6) 0.6735(3) 0.111(3) Uani 1 1 d . . . . .
H16A H 0.3841 0.3812 0.6807 0.167 Uiso 1 1 calc R U . . .
H16B H 0.4580 0.3289 0.6762 0.167 Uiso 1 1 calc R U . . .
H16C H 0.3971 0.2828 0.7101 0.167 Uiso 1 1 calc R U . . .
C17A C 0.3725(3) 0.3523(4) 0.5430(3) 0.0583(17) Uani 1 1 d . . . . .
H17A H 0.3515 0.3263 0.4966 0.087 Uiso 1 1 calc R U . . .
H17B H 0.4256 0.3652 0.5482 0.087 Uiso 1 1 calc R U . . .
H17C H 0.3459 0.4069 0.5476 0.087 Uiso 1 1 calc R U . . .
C18A C 0.3976(3) 0.1988(5) 0.5864(4) 0.0676(19) Uani 1 1 d . . . . .
H18A H 0.3729 0.1784 0.5389 0.101 Uiso 1 1 calc R U . . .
H18B H 0.3901 0.1555 0.6211 0.101 Uiso 1 1 calc R U . . .
H18C H 0.4512 0.2059 0.5902 0.101 Uiso 1 1 calc R U . . .
C19A C 0.1021(3) 0.2002(3) 0.4617(2) 0.0268(11) Uani 1 1 d . . . . .
C20A C 0.0702(3) 0.1094(4) 0.4733(3) 0.0335(15) Uiso 0.805(7) 1 d . . P A 1
H20A H 0.0494 0.1115 0.5147 0.050 Uiso 0.805(7) 1 calc R U P A 1
H20B H 0.1101 0.0654 0.4807 0.050 Uiso 0.805(7) 1 calc R U P A 1
H20C H 0.0307 0.0935 0.4317 0.050 Uiso 0.805(7) 1 calc R U P A 1
C21A C 0.1335(4) 0.1982(4) 0.3982(3) 0.0427(18) Uiso 0.805(7) 1 d . . P A 1
H21A H 0.1540 0.2562 0.3915 0.064 Uiso 0.805(7) 1 calc R U P A 1
H21B H 0.0938 0.1831 0.3566 0.064 Uiso 0.805(7) 1 calc R U P A 1
H21C H 0.1733 0.1541 0.4049 0.064 Uiso 0.805(7) 1 calc R U P A 1
C22A C 0.0361(4) 0.2675(4) 0.4489(4) 0.0443(18) Uiso 0.805(7) 1 d . . P A 1
H22A H 0.0146 0.2684 0.4899 0.066 Uiso 0.805(7) 1 calc R U P A 1
H22B H -0.0024 0.2500 0.4070 0.066 Uiso 0.805(7) 1 calc R U P A 1
H22C H 0.0546 0.3263 0.4416 0.066 Uiso 0.805(7) 1 calc R U P A 1
C20C C 0.1026(18) 0.2688(17) 0.4079(16) 0.050(8) Uiso 0.195(7) 1 d . . P A 2
H20D H 0.0754 0.3207 0.4177 0.074 Uiso 0.195(7) 1 calc R U P A 2
H20E H 0.0784 0.2459 0.3610 0.074 Uiso 0.195(7) 1 calc R U P A 2
H20F H 0.1543 0.2851 0.4093 0.074 Uiso 0.195(7) 1 calc R U P A 2
C21C C 0.1421(16) 0.1192(17) 0.4318(14) 0.045(7) Uiso 0.195(7) 1 d . . P A 2
H21D H 0.1952 0.1326 0.4374 0.067 Uiso 0.195(7) 1 calc R U P A 2
H21E H 0.1182 0.1102 0.3818 0.067 Uiso 0.195(7) 1 calc R U P A 2
H21F H 0.1372 0.0656 0.4582 0.067 Uiso 0.195(7) 1 calc R U P A 2
C22C C 0.0360(18) 0.173(2) 0.4709(17) 0.061(10) Uiso 0.195(7) 1 d . . P A 2
H22D H 0.0112 0.2215 0.4890 0.091 Uiso 0.195(7) 1 calc R U P A 2
H22E H 0.0439 0.1241 0.5046 0.091 Uiso 0.195(7) 1 calc R U P A 2
H22F H 0.0044 0.1530 0.4257 0.091 Uiso 0.195(7) 1 calc R U P A 2
W1B W 0.31940(2) 0.22417(2) 0.32928(2) 0.02705(6) Uani 1 1 d . . . . .
O1B O 0.26660(18) 0.3153(2) 0.33635(16) 0.0358(8) Uani 1 1 d . . . . .
O2B O 0.32207(18) 0.1675(2) 0.40591(15) 0.0381(8) Uani 1 1 d . . . . .
O3B O 0.38637(18) 0.1195(2) 0.29657(16) 0.0338(8) Uani 1 1 d . . . . .
O4B O 0.23881(16) 0.15813(19) 0.26537(15) 0.0283(7) Uani 1 1 d . . . . .
O5B O 0.33480(18) 0.2704(2) 0.22909(15) 0.0327(8) Uani 1 1 d . . . . .
O6B O 0.41970(19) 0.2762(2) 0.36180(16) 0.0374(8) Uani 1 1 d . . . . .
C1B C 0.3696(3) 0.0596(3) 0.2517(2) 0.0356(12) Uani 1 1 d . . . . .
C2B C 0.2947(3) 0.0477(3) 0.2109(2) 0.0362(12) Uani 1 1 d . . . . .
H2BA H 0.2860 0.0026 0.1764 0.043 Uiso 1 1 calc R U . . .
C3B C 0.2354(3) 0.0955(3) 0.2177(2) 0.0290(11) Uani 1 1 d . . . . .
C4B C 0.1565(3) 0.0842(3) 0.1727(2) 0.0328(11) Uani 1 1 d . . . . .
C5B C 0.1086(4) 0.0491(5) 0.2206(3) 0.076(2) Uani 1 1 d . . . . .
H5BA H 0.1081 0.0921 0.2578 0.115 Uiso 1 1 calc R U . . .
H5BB H 0.1296 -0.0064 0.2420 0.115 Uiso 1 1 calc R U . . .
H5BC H 0.0574 0.0393 0.1927 0.115 Uiso 1 1 calc R U . . .
C6B C 0.1268(3) 0.1729(3) 0.1439(3) 0.0525(16) Uani 1 1 d . . . . .
H6BA H 0.1269 0.2131 0.1831 0.079 Uiso 1 1 calc R U . . .
H6BB H 0.0757 0.1663 0.1149 0.079 Uiso 1 1 calc R U . . .
H6BC H 0.1587 0.1969 0.1151 0.079 Uiso 1 1 calc R U . . .
C7B C 0.1528(3) 0.0204(3) 0.1112(3) 0.0522(16) Uani 1 1 d . . . . .
H7BA H 0.1844 0.0423 0.0814 0.078 Uiso 1 1 calc R U . . .
H7BB H 0.1010 0.0157 0.0832 0.078 Uiso 1 1 calc R U . . .
H7BC H 0.1705 -0.0377 0.1297 0.078 Uiso 1 1 calc R U . . .
C8B C 0.4312(3) -0.0027(3) 0.2426(3) 0.0413(13) Uani 1 1 d . . . . .
C9B C 0.5066(3) 0.0265(4) 0.2865(3) 0.0566(16) Uani 1 1 d . . . . .
H9BA H 0.5171 0.0863 0.2727 0.085 Uiso 1 1 calc R U . . .
H9BB H 0.5453 -0.0136 0.2787 0.085 Uiso 1 1 calc R U . . .
H9BC H 0.5062 0.0259 0.3364 0.085 Uiso 1 1 calc R U . . .
C10B C 0.4121(3) -0.0949(3) 0.2653(3) 0.0574(17) Uani 1 1 d . . . . .
H10D H 0.4083 -0.0930 0.3144 0.086 Uiso 1 1 calc R U . . .
H10E H 0.4516 -0.1362 0.2612 0.086 Uiso 1 1 calc R U . . .
H10F H 0.3643 -0.1142 0.2349 0.086 Uiso 1 1 calc R U . . .
C11B C 0.4334(4) -0.0039(4) 0.1646(3) 0.075(2) Uani 1 1 d . . . . .
H11D H 0.4440 0.0555 0.1501 0.113 Uiso 1 1 calc R U . . .
H11E H 0.3850 -0.0236 0.1357 0.113 Uiso 1 1 calc R U . . .
H11F H 0.4726 -0.0442 0.1582 0.113 Uiso 1 1 calc R U . . .
C12B C 0.3893(3) 0.3035(3) 0.2108(2) 0.0302(11) Uani 1 1 d . . . . .
C13B C 0.4587(3) 0.3185(4) 0.2609(3) 0.0429(13) Uani 1 1 d . . . . .
H13B H 0.4995 0.3394 0.2438 0.051 Uiso 1 1 calc R U . . .
C14B C 0.4703(3) 0.3049(3) 0.3312(3) 0.0385(13) Uani 1 1 d . . . . .
C15B C 0.3768(3) 0.3275(3) 0.1332(3) 0.0401(13) Uani 1 1 d . . . . .
C16B C 0.3719(5) 0.2416(4) 0.0935(3) 0.081(2) Uani 1 1 d . . . . .
H16D H 0.3636 0.2535 0.0430 0.122 Uiso 1 1 calc R U . . .
H16E H 0.3302 0.2067 0.1018 0.122 Uiso 1 1 calc R U . . .
H16F H 0.4186 0.2088 0.1100 0.122 Uiso 1 1 calc R U . . .
C17B C 0.3067(3) 0.3805(4) 0.1128(3) 0.0644(18) Uani 1 1 d . . . . .
H17D H 0.2982 0.3985 0.0634 0.097 Uiso 1 1 calc R U . . .
H17E H 0.3115 0.4328 0.1428 0.097 Uiso 1 1 calc R U . . .
H17F H 0.2645 0.3449 0.1188 0.097 Uiso 1 1 calc R U . . .
C18B C 0.4414(3) 0.3812(4) 0.1189(3) 0.0629(18) Uani 1 1 d . . . . .
H18D H 0.4289 0.4004 0.0696 0.094 Uiso 1 1 calc R U . . .
H18E H 0.4867 0.3449 0.1281 0.094 Uiso 1 1 calc R U . . .
H18F H 0.4502 0.4328 0.1498 0.094 Uiso 1 1 calc R U . . .
C19B C 0.5458(3) 0.3216(4) 0.3837(3) 0.0585(18) Uani 1 1 d . . . . .
C20B C 0.5367(7) 0.3494(8) 0.4500(6) 0.084(4) Uiso 0.633(8) 1 d . . P B 1
H20G H 0.4981 0.3950 0.4432 0.125 Uiso 0.633(8) 1 calc R U P B 1
H20H H 0.5841 0.3732 0.4779 0.125 Uiso 0.633(8) 1 calc R U P B 1
H20I H 0.5217 0.2992 0.4747 0.125 Uiso 0.633(8) 1 calc R U P B 1
C21B C 0.5843(6) 0.4054(6) 0.3484(5) 0.066(3) Uiso 0.633(8) 1 d . . P B 1
H21G H 0.5487 0.4542 0.3377 0.099 Uiso 0.633(8) 1 calc R U P B 1
H21H H 0.5966 0.3855 0.3050 0.099 Uiso 0.633(8) 1 calc R U P B 1
H21I H 0.6299 0.4250 0.3821 0.099 Uiso 0.633(8) 1 calc R U P B 1
C22B C 0.5934(5) 0.2483(6) 0.3838(5) 0.046(2) Uiso 0.633(8) 1 d . . P B 1
H22G H 0.6068 0.2448 0.3384 0.069 Uiso 0.633(8) 1 calc R U P B 1
H22H H 0.5675 0.1943 0.3914 0.069 Uiso 0.633(8) 1 calc R U P B 1
H22I H 0.6389 0.2550 0.4218 0.069 Uiso 0.633(8) 1 calc R U P B 1
C20D C 0.5405(7) 0.3974(7) 0.4303(6) 0.018(3) Uiso 0.367(8) 1 d . . P B 2
H20J H 0.5344 0.4519 0.4028 0.027 Uiso 0.367(8) 1 calc R U P B 2
H20K H 0.5862 0.4009 0.4684 0.027 Uiso 0.367(8) 1 calc R U P B 2
H20L H 0.4973 0.3894 0.4505 0.027 Uiso 0.367(8) 1 calc R U P B 2
C21D C 0.6106(11) 0.3023(12) 0.3617(10) 0.072(6) Uiso 0.367(8) 1 d . . P B 2
H21J H 0.6178 0.3469 0.3278 0.108 Uiso 0.367(8) 1 calc R U P B 2
H21K H 0.6056 0.2443 0.3393 0.108 Uiso 0.367(8) 1 calc R U P B 2
H21L H 0.6537 0.3024 0.4025 0.108 Uiso 0.367(8) 1 calc R U P B 2
C22D C 0.5517(10) 0.2330(9) 0.4453(8) 0.053(5) Uiso 0.367(8) 1 d . . P B 2
H22J H 0.5418 0.1772 0.4196 0.080 Uiso 0.367(8) 1 calc R U P B 2
H22K H 0.5146 0.2418 0.4729 0.080 Uiso 0.367(8) 1 calc R U P B 2
H22L H 0.6018 0.2316 0.4769 0.080 Uiso 0.367(8) 1 calc R U P B 2
C23 C 0.3647(8) -0.0226(9) 0.5054(7) 0.073(4) Uiso 0.5 1 d . . P C -3
H23A H 0.3154 -0.0509 0.4936 0.110 Uiso 0.5 1 calc R U P C -3
H23B H 0.3585 0.0411 0.5090 0.110 Uiso 0.5 1 calc R U P C -3
H23C H 0.3940 -0.0454 0.5506 0.110 Uiso 0.5 1 calc R U P C -3
C24 C 0.3997(11) -0.0397(12) 0.4559(10) 0.074(5) Uiso 0.5 1 d . . P C -3
H24A H 0.3686 -0.0221 0.4091 0.089 Uiso 0.5 1 calc R U P C -3
H24B H 0.4109 -0.1033 0.4548 0.089 Uiso 0.5 1 calc R U P C -3
C25 C 0.4651(11) 0.0089(17) 0.473(1) 0.125(7) Uiso 0.5 1 d . . P C -3
H25A H 0.4997 -0.0379 0.4656 0.150 Uiso 0.5 1 calc R U P C -3
H25B H 0.4565 0.0443 0.4293 0.150 Uiso 0.5 1 calc R U P C -3
C26 C 0.5079(9) 0.0532(10) 0.5077(9) 0.075(4) Uiso 0.5 1 d . . P C -3
H26A H 0.4979 0.0453 0.5547 0.090 Uiso 0.5 1 calc R U P C -3
H26B H 0.4893 0.1128 0.4924 0.090 Uiso 0.5 1 calc R U P C -3
C27 C 0.6037(13) 0.0661(15) 0.5271(13) 0.119(9) Uiso 0.5 1 d . . P C -3
H27A H 0.6184 0.1142 0.5610 0.178 Uiso 0.5 1 calc R U P C -3
H27B H 0.6191 0.0799 0.4838 0.178 Uiso 0.5 1 calc R U P C -3
H27C H 0.6279 0.0115 0.5475 0.178 Uiso 0.5 1 calc R U P C -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
W1A O1A 1.719(3) . ?
W1A O2A 1.721(3) . ?
W1A O6A 1.974(3) . ?
W1A O4A 1.989(3) . ?
W1A O3A 2.147(3) . ?
W1A O5A 2.177(3) . ?
O3A C1A 1.250(5) . ?
O4A C3A 1.300(5) . ?
O5A C12A 1.255(5) . ?
O6A C14A 1.316(5) . ?
C1A C2A 1.419(6) . ?
C1A C4A 1.531(6) . ?
C2A C3A 1.368(6) . ?
C2A H2AA 0.9500 . ?
C3A C8A 1.533(6) . ?
C4A C7A 1.467(7) . ?
C4A C6A 1.513(6) . ?
C4A C5A 1.580(8) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C11A 1.530(7) . ?
C8A C9A 1.531(6) . ?
C8A C10A 1.536(7) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.424(6) . ?
C12A C15A 1.519(7) . ?
C13A C14A 1.346(6) . ?
C13A H13A 0.9500 . ?
C14A C19A 1.532(6) . ?
C15A C17A 1.530(7) . ?
C15A C18A 1.540(8) . ?
C15A C16A 1.542(7) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C22C 1.34(3) . ?
C19A C20C 1.48(3) . ?
C19A C21A 1.496(8) . ?
C19A C20A 1.540(7) . ?
C19A C22A 1.563(8) . ?
C19A C21C 1.62(3) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C20C H20D 0.9800 . ?
C20C H20E 0.9800 . ?
C20C H20F 0.9800 . ?
C21C H21D 0.9800 . ?
C21C H21E 0.9800 . ?
C21C H21F 0.9800 . ?
C22C H22D 0.9800 . ?
C22C H22E 0.9800 . ?
C22C H22F 0.9800 . ?
W1B O1B 1.719(3) . ?
W1B O2B 1.720(3) . ?
W1B O4B 1.968(3) . ?
W1B O6B 1.970(3) . ?
W1B O5B 2.167(3) . ?
W1B O3B 2.205(3) . ?
O3B C1B 1.250(5) . ?
O4B C3B 1.324(5) . ?
O5B C12B 1.252(5) . ?
O6B C14B 1.302(6) . ?
C1B C2B 1.428(7) . ?
C1B C8B 1.524(7) . ?
C2B C3B 1.347(6) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.515(6) . ?
C4B C6B 1.512(6) . ?
C4B C5B 1.535(7) . ?
C4B C7B 1.536(6) . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B C9B 1.512(7) . ?
C8B C10B 1.537(7) . ?
C8B C11B 1.538(7) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.428(7) . ?
C12B C15B 1.524(6) . ?
C13B C14B 1.355(7) . ?
C13B H13B 0.9500 . ?
C14B C19B 1.537(7) . ?
C15B C17B 1.492(7) . ?
C15B C16B 1.511(7) . ?
C15B C18B 1.527(7) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B C21D 1.397(19) . ?
C19B C20B 1.414(12) . ?
C19B C22B 1.419(10) . ?
C19B C20D 1.490(11) . ?
C19B C21B 1.686(11) . ?
C19B C22D 1.793(16) . ?
C20B H20G 0.9800 . ?
C20B H20H 0.9800 . ?
C20B H20I 0.9800 . ?
C21B H21G 0.9800 . ?
C21B H21H 0.9800 . ?
C21B H21I 0.9800 . ?
C22B H22G 0.9800 . ?
C22B H22H 0.9800 . ?
C22B H22I 0.9800 . ?
C20D H20J 0.9800 . ?
C20D H20K 0.9800 . ?
C20D H20L 0.9800 . ?
C21D H21J 0.9800 . ?
C21D H21K 0.9800 . ?
C21D H21L 0.9800 . ?
C22D H22J 0.9800 . ?
C22D H22K 0.9800 . ?
C22D H22L 0.9800 . ?
C23 C24 1.32(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.39(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.129(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.72(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
O1A W1A O2A 103.74(15) . . ?
O1A W1A O6A 99.86(12) . . ?
O2A W1A O6A 95.29(13) . . ?
O1A W1A O4A 92.91(12) . . ?
O2A W1A O4A 99.97(14) . . ?
O6A W1A O4A 157.18(12) . . ?
O1A W1A O3A 165.47(14) . . ?
O2A W1A O3A 90.22(14) . . ?
O6A W1A O3A 82.57(11) . . ?
O4A W1A O3A 80.51(11) . . ?
O1A W1A O5A 90.19(14) . . ?
O2A W1A O5A 165.88(14) . . ?
O6A W1A O5A 79.81(12) . . ?
O4A W1A O5A 81.33(12) . . ?
O3A W1A O5A 76.07(13) . . ?
C1A O3A W1A 133.3(3) . . ?
C3A O4A W1A 135.8(3) . . ?
C12A O5A W1A 132.8(3) . . ?
C14A O6A W1A 135.9(3) . . ?
O3A C1A C2A 122.4(4) . . ?
O3A C1A C4A 115.7(4) . . ?
C2A C1A C4A 121.9(4) . . ?
C3A C2A C1A 123.4(4) . . ?
C3A C2A H2AA 118.3 . . ?
C1A C2A H2AA 118.3 . . ?
O4A C3A C2A 123.9(4) . . ?
O4A C3A C8A 114.7(4) . . ?
C2A C3A C8A 121.4(4) . . ?
C7A C4A C6A 109.8(5) . . ?
C7A C4A C1A 114.3(4) . . ?
C6A C4A C1A 108.9(4) . . ?
C7A C4A C5A 110.4(5) . . ?
C6A C4A C5A 106.0(5) . . ?
C1A C4A C5A 107.0(4) . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4A C6A H6AA 109.5 . . ?
C4A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C4A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C11A C8A C9A 110.8(4) . . ?
C11A C8A C3A 108.2(4) . . ?
C9A C8A C3A 110.5(4) . . ?
C11A C8A C10A 109.8(4) . . ?
C9A C8A C10A 109.1(4) . . ?
C3A C8A C10A 108.4(4) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
O5A C12A C13A 121.5(4) . . ?
O5A C12A C15A 117.2(4) . . ?
C13A C12A C15A 121.3(4) . . ?
C14A C13A C12A 124.3(4) . . ?
C14A C13A H13A 117.9 . . ?
C12A C13A H13A 117.9 . . ?
O6A C14A C13A 124.0(4) . . ?
O6A C14A C19A 111.9(4) . . ?
C13A C14A C19A 124.2(4) . . ?
C12A C15A C17A 110.5(5) . . ?
C12A C15A C18A 108.2(4) . . ?
C17A C15A C18A 108.3(5) . . ?
C12A C15A C16A 109.4(4) . . ?
C17A C15A C16A 109.9(5) . . ?
C18A C15A C16A 110.5(6) . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15A C18A H18A 109.5 . . ?
C15A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C15A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C22C C19A C20C 118.5(19) . . ?
C22C C19A C14A 114.1(14) . . ?
C20C C19A C14A 107.5(12) . . ?
C21A C19A C14A 114.6(4) . . ?
C21A C19A C20A 110.1(4) . . ?
C14A C19A C20A 108.9(4) . . ?
C21A C19A C22A 109.0(5) . . ?
C14A C19A C22A 106.6(4) . . ?
C20A C19A C22A 107.4(4) . . ?
C22C C19A C21C 108.8(17) . . ?
C20C C19A C21C 101.3(15) . . ?
C14A C19A C21C 105.2(10) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C19A C20C H20D 109.5 . . ?
C19A C20C H20E 109.5 . . ?
H20D C20C H20E 109.5 . . ?
C19A C20C H20F 109.5 . . ?
H20D C20C H20F 109.5 . . ?
H20E C20C H20F 109.5 . . ?
C19A C21C H21D 109.5 . . ?
C19A C21C H21E 109.5 . . ?
H21D C21C H21E 109.5 . . ?
C19A C21C H21F 109.5 . . ?
H21D C21C H21F 109.5 . . ?
H21E C21C H21F 109.5 . . ?
C19A C22C H22D 109.5 . . ?
C19A C22C H22E 109.5 . . ?
H22D C22C H22E 109.5 . . ?
C19A C22C H22F 109.5 . . ?
H22D C22C H22F 109.5 . . ?
H22E C22C H22F 109.5 . . ?
O1B W1B O2B 103.23(15) . . ?
O1B W1B O4B 96.18(13) . . ?
O2B W1B O4B 98.87(14) . . ?
O1B W1B O6B 98.99(14) . . ?
O2B W1B O6B 95.51(14) . . ?
O4B W1B O6B 156.10(13) . . ?
O1B W1B O5B 90.80(13) . . ?
O2B W1B O5B 165.90(14) . . ?
O4B W1B O5B 80.62(12) . . ?
O6B W1B O5B 80.81(12) . . ?
O1B W1B O3B 167.09(13) . . ?
O2B W1B O3B 89.64(13) . . ?
O4B W1B O3B 80.62(11) . . ?
O6B W1B O3B 80.48(13) . . ?
O5B W1B O3B 76.35(12) . . ?
C1B O3B W1B 132.1(3) . . ?
C3B O4B W1B 135.5(3) . . ?
C12B O5B W1B 133.0(3) . . ?
C14B O6B W1B 135.1(3) . . ?
O3B C1B C2B 121.6(5) . . ?
O3B C1B C8B 118.2(5) . . ?
C2B C1B C8B 120.2(4) . . ?
C3B C2B C1B 125.1(4) . . ?
C3B C2B H2BA 117.4 . . ?
C1B C2B H2BA 117.4 . . ?
O4B C3B C2B 123.9(4) . . ?
O4B C3B C4B 111.3(4) . . ?
C2B C3B C4B 124.8(4) . . ?
C6B C4B C3B 108.9(4) . . ?
C6B C4B C5B 109.2(5) . . ?
C3B C4B C5B 107.5(4) . . ?
C6B C4B C7B 109.2(4) . . ?
C3B C4B C7B 112.2(4) . . ?
C5B C4B C7B 109.7(4) . . ?
C4B C5B H5BA 109.5 . . ?
C4B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C4B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C4B C6B H6BA 109.5 . . ?
C4B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C4B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C4B C7B H7BA 109.5 . . ?
C4B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C4B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C9B C8B C1B 111.0(4) . . ?
C9B C8B C10B 110.4(4) . . ?
C1B C8B C10B 107.6(5) . . ?
C9B C8B C11B 108.8(5) . . ?
C1B C8B C11B 109.0(4) . . ?
C10B C8B C11B 110.0(5) . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O5B C12B C13B 121.0(4) . . ?
O5B C12B C15B 116.5(4) . . ?
C13B C12B C15B 122.5(4) . . ?
C14B C13B C12B 124.3(5) . . ?
C14B C13B H13B 117.8 . . ?
C12B C13B H13B 117.8 . . ?
O6B C14B C13B 124.5(5) . . ?
O6B C14B C19B 112.5(5) . . ?
C13B C14B C19B 123.0(5) . . ?
C17B C15B C16B 113.0(5) . . ?
C17B C15B C12B 107.7(4) . . ?
C16B C15B C12B 106.3(4) . . ?
C17B C15B C18B 109.1(4) . . ?
C16B C15B C18B 108.6(5) . . ?
C12B C15B C18B 112.2(5) . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C15B C18B H18D 109.5 . . ?
C15B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C15B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20B C19B C22B 116.5(8) . . ?
C21D C19B C20D 122.8(10) . . ?
C21D C19B C14B 117.6(9) . . ?
C20B C19B C14B 111.8(6) . . ?
C22B C19B C14B 109.3(5) . . ?
C20D C19B C14B 110.6(6) . . ?
C20B C19B C21B 107.9(7) . . ?
C22B C19B C21B 105.8(6) . . ?
C14B C19B C21B 104.8(6) . . ?
C21D C19B C22D 97.8(10) . . ?
C20D C19B C22D 99.9(7) . . ?
C14B C19B C22D 102.7(7) . . ?
C19B C20B H20G 109.5 . . ?
C19B C20B H20H 109.5 . . ?
H20G C20B H20H 109.5 . . ?
C19B C20B H20I 109.5 . . ?
H20G C20B H20I 109.5 . . ?
H20H C20B H20I 109.5 . . ?
C19B C21B H21G 109.5 . . ?
C19B C21B H21H 109.5 . . ?
H21G C21B H21H 109.5 . . ?
C19B C21B H21I 109.5 . . ?
H21G C21B H21I 109.5 . . ?
H21H C21B H21I 109.5 . . ?
C19B C22B H22G 109.5 . . ?
C19B C22B H22H 109.5 . . ?
H22G C22B H22H 109.5 . . ?
C19B C22B H22I 109.5 . . ?
H22G C22B H22I 109.5 . . ?
H22H C22B H22I 109.5 . . ?
C19B C20D H20J 109.5 . . ?
C19B C20D H20K 109.5 . . ?
H20J C20D H20K 109.5 . . ?
C19B C20D H20L 109.5 . . ?
H20J C20D H20L 109.5 . . ?
H20K C20D H20L 109.5 . . ?
C19B C21D H21J 109.5 . . ?
C19B C21D H21K 109.5 . . ?
H21J C21D H21K 109.5 . . ?
C19B C21D H21L 109.5 . . ?
H21J C21D H21L 109.5 . . ?
H21K C21D H21L 109.5 . . ?
C19B C22D H22J 109.5 . . ?
C19B C22D H22K 109.5 . . ?
H22J C22D H22K 109.5 . . ?
C19B C22D H22L 109.5 . . ?
H22J C22D H22L 109.5 . . ?
H22K C22D H22L 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 C24 C25 105.9(17) . . ?
C23 C24 H24A 110.6 . . ?
C25 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
C25 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
C26 C25 C24 155(2) . . ?
C26 C25 H25A 97.8 . . ?
C24 C25 H25A 97.8 . . ?
C26 C25 H25B 97.8 . . ?
C24 C25 H25B 97.8 . . ?
H25A C25 H25B 103.7 . . ?
C25 C26 C27 136.7(19) . . ?
C25 C26 H26A 103.0 . . ?
C27 C26 H26A 103.0 . . ?
C25 C26 H26B 103.0 . . ?
C27 C26 H26B 103.0 . . ?
H26A C26 H26B 105.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         1.911
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.114

_shelxl_version_number           2013-3

