# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_P8_17003
_database_code_depnum_ccdc_archive 'CCDC 1570079'
_audit_update_record             
;
2017-08-21 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H106 As Na O12 W'
_chemical_formula_weight         1011.93

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   57.2329(15)
_cell_length_b                   18.4351(6)
_cell_length_c                   38.9112(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     41055(2)
_cell_formula_units_Z            32
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9622
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      30.21

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             16896
_exptl_transmission_factor_min   0.4477
_exptl_transmission_factor_max   0.5644
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    2.229
_shelx_estimated_absorpt_T_min   0.599
_shelx_estimated_absorpt_T_max   0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Photon2 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            420443
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_min       -81
_diffrn_reflns_limit_h_max       81
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         2.321
_diffrn_reflns_theta_max         30.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             31327
_reflns_number_gt                26288
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.996

_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       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker X8 Kappa DUO four-circle diffractometer, Bruker Photon2 CPAD. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+165.1231P] 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_abs_structure_details 
; 
 Flack x determined using 11643 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.0013(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         31327
_refine_ls_number_parameters     1442
_refine_ls_number_restraints     4874
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.506
_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
Na1 Na 0.66634(3) 0.02255(12) 0.44954(5) 0.0348(4) Uani 1 1 d D U . . .
C1A C 0.64601(16) 0.0609(4) 0.52679(18) 0.072(2) Uani 1 1 d D U . . .
H1A1 H 0.6470 0.0087 0.5314 0.108 Uiso 1 1 calc R U . . .
H1A2 H 0.6478 0.0878 0.5484 0.108 Uiso 1 1 calc R U . . .
H1A3 H 0.6308 0.0721 0.5166 0.108 Uiso 1 1 calc R U . . .
O2A O 0.66411(7) 0.0814(2) 0.50358(10) 0.0461(9) Uani 1 1 d D U . . .
C3A C 0.66327(10) 0.1575(3) 0.49614(16) 0.0457(13) Uani 1 1 d D U . . .
H3A1 H 0.6637 0.1858 0.5178 0.055 Uiso 1 1 calc R U . . .
H3A2 H 0.6486 0.1694 0.4839 0.055 Uiso 1 1 calc R U . . .
C4A C 0.68377(10) 0.1761(3) 0.47430(16) 0.0491(14) Uani 1 1 d D U . . .
H4A1 H 0.6843 0.2292 0.4705 0.059 Uiso 1 1 calc R U . . .
H4A2 H 0.6984 0.1613 0.4860 0.059 Uiso 1 1 calc R U . . .
O5A O 0.68188(7) 0.1397(2) 0.44223(10) 0.0445(9) Uani 1 1 d D U . . .
C6A C 0.70100(11) 0.1543(4) 0.41988(18) 0.0552(17) Uani 1 1 d D U . . .
H6A1 H 0.6988 0.1279 0.3982 0.083 Uiso 1 1 calc R U . . .
H6A2 H 0.7018 0.2065 0.4152 0.083 Uiso 1 1 calc R U . . .
H6A3 H 0.7156 0.1385 0.4308 0.083 Uiso 1 1 calc R U . . .
C1B C 0.71548(10) -0.0215(4) 0.49044(17) 0.0534(16) Uani 1 1 d D U . . .
H1B1 H 0.7056 -0.0106 0.5104 0.080 Uiso 1 1 calc R U . . .
H1B2 H 0.7259 -0.0620 0.4959 0.080 Uiso 1 1 calc R U . . .
H1B3 H 0.7248 0.0213 0.4845 0.080 Uiso 1 1 calc R U . . .
O2B O 0.70107(6) -0.0407(2) 0.46200(11) 0.0464(10) Uani 1 1 d D U . . .
C3B C 0.71445(10) -0.0572(4) 0.43212(16) 0.0500(15) Uani 1 1 d D U . . .
H3B1 H 0.7252 -0.0982 0.4368 0.060 Uiso 1 1 calc R U . . .
H3B2 H 0.7239 -0.0146 0.4252 0.060 Uiso 1 1 calc R U . . .
C4B C 0.69762(11) -0.0771(4) 0.40385(16) 0.0509(15) Uani 1 1 d D U . . .
H4B1 H 0.7063 -0.0905 0.3828 0.061 Uiso 1 1 calc R U . . .
H4B2 H 0.6880 -0.1191 0.4109 0.061 Uiso 1 1 calc R U . . .
O5B O 0.68321(7) -0.0159(2) 0.39751(10) 0.0434(9) Uani 1 1 d D U . . .
C6B C 0.66679(11) -0.0288(4) 0.37066(16) 0.0529(16) Uani 1 1 d D U . . .
H6B1 H 0.6572 0.0147 0.3672 0.079 Uiso 1 1 calc R U . . .
H6B2 H 0.6752 -0.0404 0.3494 0.079 Uiso 1 1 calc R U . . .
H6B3 H 0.6567 -0.0696 0.3770 0.079 Uiso 1 1 calc R U . . .
C1C C 0.64677(13) -0.1302(4) 0.4844(2) 0.0623(19) Uani 1 1 d D U . . .
H1C1 H 0.6635 -0.1417 0.4835 0.093 Uiso 1 1 calc R U . . .
H1C2 H 0.6428 -0.1118 0.5074 0.093 Uiso 1 1 calc R U . . .
H1C3 H 0.6376 -0.1740 0.4797 0.093 Uiso 1 1 calc R U . . .
O2C O 0.64145(7) -0.0762(2) 0.45935(12) 0.0475(10) Uani 1 1 d D U . . .
C3C C 0.61716(9) -0.0570(4) 0.45952(17) 0.0472(14) Uani 1 1 d D U . . .
H3C1 H 0.6130 -0.0341 0.4817 0.057 Uiso 1 1 calc R U . . .
H3C2 H 0.6074 -0.1010 0.4566 0.057 Uiso 1 1 calc R U . . .
C4C C 0.61281(9) -0.0051(3) 0.43062(15) 0.0426(13) Uani 1 1 d D U . . .
H4C1 H 0.6163 -0.0288 0.4084 0.051 Uiso 1 1 calc R U . . .
H4C2 H 0.5962 0.0098 0.4305 0.051 Uiso 1 1 calc R U . . .
O5C O 0.62736(6) 0.0566(2) 0.43513(10) 0.0395(8) Uani 1 1 d D U . . .
C6C C 0.62126(11) 0.1138(3) 0.41203(16) 0.0475(14) Uani 1 1 d D U . . .
H6C1 H 0.6316 0.1553 0.4158 0.071 Uiso 1 1 calc R U . . .
H6C2 H 0.6229 0.0968 0.3883 0.071 Uiso 1 1 calc R U . . .
H6C3 H 0.6050 0.1284 0.4161 0.071 Uiso 1 1 calc R U . . .
As1 As 0.67343(2) 0.49845(3) 0.60516(2) 0.03665(13) Uani 1 1 d D U . . .
W1 W 0.67115(2) 0.50997(2) 0.54785(2) 0.02660(4) Uani 1 1 d D U . . .
O1 O 0.66792(5) 0.40810(19) 0.53170(8) 0.0289(7) Uani 1 1 d D U . . .
C11 C 0.65521(7) 0.3499(3) 0.54244(11) 0.0285(9) Uani 1 1 d D U . . .
C12 C 0.66356(8) 0.3049(3) 0.56868(11) 0.0297(10) Uani 1 1 d D U . . .
C13 C 0.64940(9) 0.2479(3) 0.57946(13) 0.0358(11) Uani 1 1 d D U . . .
H13 H 0.6545 0.2179 0.5979 0.043 Uiso 1 1 calc R U . . .
C14 C 0.62803(9) 0.2338(3) 0.56387(14) 0.0397(12) Uani 1 1 d D U . . .
H14 H 0.6183 0.1955 0.5717 0.048 Uiso 1 1 calc R U . . .
C15 C 0.62127(9) 0.2776(3) 0.53641(14) 0.0378(12) Uani 1 1 d D U . . .
H15 H 0.6070 0.2673 0.5250 0.045 Uiso 1 1 calc R U . . .
C16 C 0.63498(8) 0.3368(3) 0.52494(12) 0.0336(11) Uani 1 1 d D U . . .
C17 C 0.68824(8) 0.3131(3) 0.58219(12) 0.0310(10) Uani 1 1 d D U . . .
H17 H 0.6933 0.3644 0.5782 0.037 Uiso 1 1 calc R U . . .
C171 C 0.70434(9) 0.2634(3) 0.56192(17) 0.0439(14) Uani 1 1 d D U . . .
H17A H 0.7204 0.2685 0.5705 0.066 Uiso 1 1 calc R U . . .
H17B H 0.6992 0.2131 0.5646 0.066 Uiso 1 1 calc R U . . .
H17C H 0.7038 0.2768 0.5375 0.066 Uiso 1 1 calc R U . . .
C172 C 0.69049(10) 0.2968(4) 0.62060(14) 0.0442(14) Uani 1 1 d D U . . .
H17D H 0.7068 0.3030 0.6277 0.066 Uiso 1 1 calc R U . . .
H17E H 0.6805 0.3301 0.6336 0.066 Uiso 1 1 calc R U . . .
H17F H 0.6856 0.2467 0.6250 0.066 Uiso 1 1 calc R U . . .
C18 C 0.62765(9) 0.3761(3) 0.49220(12) 0.0389(12) Uani 1 1 d D U . . .
H18 H 0.6343 0.4261 0.4941 0.047 Uiso 1 1 calc R U . . .
C181 C 0.63939(14) 0.3423(5) 0.46134(16) 0.077(3) Uani 1 1 d D U . . .
H18A H 0.6562 0.3373 0.4658 0.115 Uiso 1 1 calc R U . . .
H18B H 0.6326 0.2944 0.4570 0.115 Uiso 1 1 calc R U . . .
H18C H 0.6370 0.3734 0.4412 0.115 Uiso 1 1 calc R U . . .
C182 C 0.60153(10) 0.3861(4) 0.48779(18) 0.0514(15) Uani 1 1 d D U . . .
H18D H 0.5950 0.4081 0.5086 0.077 Uiso 1 1 calc R U . . .
H18E H 0.5985 0.4179 0.4681 0.077 Uiso 1 1 calc R U . . .
H18F H 0.5942 0.3389 0.4839 0.077 Uiso 1 1 calc R U . . .
O2 O 0.63778(5) 0.51488(19) 0.53889(8) 0.0320(7) Uani 1 1 d D U . . .
C21 C 0.61903(7) 0.5570(2) 0.53198(11) 0.0247(9) Uani 1 1 d D U . . .
C22 C 0.60089(8) 0.5588(3) 0.55635(12) 0.0321(10) Uani 1 1 d D U . . .
C23 C 0.58123(8) 0.6007(3) 0.54875(17) 0.0430(12) Uani 1 1 d D U . . .
H23 H 0.5688 0.6031 0.5649 0.052 Uiso 1 1 calc R U . . .
C24 C 0.57954(9) 0.6385(3) 0.51841(16) 0.0443(13) Uani 1 1 d D U . . .
H24 H 0.5659 0.6662 0.5136 0.053 Uiso 1 1 calc R U . . .
C25 C 0.59748(9) 0.6363(3) 0.49491(15) 0.0377(11) Uani 1 1 d D U . . .
H25 H 0.5962 0.6632 0.4742 0.045 Uiso 1 1 calc R U . . .
C26 C 0.61776(8) 0.5949(2) 0.50109(12) 0.0276(9) Uani 1 1 d D U . . .
C27 C 0.60264(9) 0.5149(3) 0.58905(13) 0.0411(12) Uani 1 1 d D U . . .
H27 H 0.6196 0.5090 0.5946 0.049 Uiso 1 1 calc R U . . .
C271 C 0.59250(15) 0.4403(4) 0.58430(17) 0.064(2) Uani 1 1 d D U . . .
H27A H 0.5939 0.4130 0.6058 0.096 Uiso 1 1 calc R U . . .
H27B H 0.5760 0.4444 0.5779 0.096 Uiso 1 1 calc R U . . .
H27C H 0.6011 0.4149 0.5661 0.096 Uiso 1 1 calc R U . . .
C272 C 0.59091(14) 0.5506(4) 0.61997(16) 0.063(2) Uani 1 1 d D U . . .
H27D H 0.5974 0.5993 0.6233 0.095 Uiso 1 1 calc R U . . .
H27E H 0.5741 0.5541 0.6159 0.095 Uiso 1 1 calc R U . . .
H27F H 0.5938 0.5213 0.6406 0.095 Uiso 1 1 calc R U . . .
C28 C 0.63700(9) 0.5923(3) 0.47400(12) 0.0329(10) Uani 1 1 d D U . . .
H28 H 0.6502 0.5629 0.4835 0.039 Uiso 1 1 calc R U . . .
C281 C 0.64644(11) 0.6680(3) 0.46586(14) 0.0444(14) Uani 1 1 d D U . . .
H28A H 0.6587 0.6643 0.4484 0.067 Uiso 1 1 calc R U . . .
H28B H 0.6337 0.6985 0.4572 0.067 Uiso 1 1 calc R U . . .
H28C H 0.6529 0.6897 0.4868 0.067 Uiso 1 1 calc R U . . .
C282 C 0.62859(12) 0.5550(3) 0.44117(14) 0.0456(14) Uani 1 1 d D U . . .
H28D H 0.6413 0.5542 0.4243 0.068 Uiso 1 1 calc R U . . .
H28E H 0.6238 0.5052 0.4465 0.068 Uiso 1 1 calc R U . . .
H28F H 0.6153 0.5818 0.4317 0.068 Uiso 1 1 calc R U . . .
O3 O 0.67324(5) 0.61310(19) 0.53914(8) 0.0323(7) Uani 1 1 d D U . . .
C31 C 0.67833(7) 0.6837(3) 0.54764(14) 0.0326(9) Uani 1 1 d D U . . .
C32 C 0.66642(8) 0.7200(3) 0.57422(13) 0.0340(11) Uani 1 1 d D U . . .
C33 C 0.67272(10) 0.7910(3) 0.58156(16) 0.0458(13) Uani 1 1 d D U . . .
H33 H 0.6648 0.8156 0.5996 0.055 Uiso 1 1 calc R U . . .
C34 C 0.69000(11) 0.8272(4) 0.56382(19) 0.0564(16) Uani 1 1 d D U . . .
H34 H 0.6943 0.8753 0.5700 0.068 Uiso 1 1 calc R U . . .
C35 C 0.70088(11) 0.7924(4) 0.53696(18) 0.0532(15) Uani 1 1 d D U . . .
H35 H 0.7125 0.8175 0.5242 0.064 Uiso 1 1 calc R U . . .
C36 C 0.69527(9) 0.7210(3) 0.52792(14) 0.0425(13) Uani 1 1 d D U . . .
C37 C 0.64631(8) 0.6855(3) 0.59373(12) 0.0319(10) Uani 1 1 d D U . . .
H37 H 0.6438 0.6354 0.5845 0.038 Uiso 1 1 calc R U . . .
C371 C 0.62379(9) 0.7294(3) 0.58799(18) 0.0472(14) Uani 1 1 d D U . . .
H37A H 0.6109 0.7067 0.6007 0.071 Uiso 1 1 calc R U . . .
H37B H 0.6261 0.7791 0.5962 0.071 Uiso 1 1 calc R U . . .
H37C H 0.6200 0.7302 0.5634 0.071 Uiso 1 1 calc R U . . .
C372 C 0.65187(11) 0.6797(3) 0.63207(13) 0.0441(14) Uani 1 1 d D U . . .
H37D H 0.6387 0.6573 0.6441 0.066 Uiso 1 1 calc R U . . .
H37E H 0.6659 0.6499 0.6353 0.066 Uiso 1 1 calc R U . . .
H37F H 0.6547 0.7283 0.6414 0.066 Uiso 1 1 calc R U . . .
C38 C 0.70719(9) 0.6838(4) 0.49813(14) 0.0469(14) Uani 1 1 d D U . . .
H38 H 0.6970 0.6426 0.4908 0.056 Uiso 1 1 calc R U . . .
C381 C 0.71050(12) 0.7332(4) 0.46696(17) 0.064(2) Uani 1 1 d D U . . .
H38A H 0.7183 0.7062 0.4485 0.096 Uiso 1 1 calc R U . . .
H38B H 0.6952 0.7502 0.4589 0.096 Uiso 1 1 calc R U . . .
H38C H 0.7201 0.7750 0.4735 0.096 Uiso 1 1 calc R U . . .
C382 C 0.73080(10) 0.6514(4) 0.50964(17) 0.0546(17) Uani 1 1 d D U . . .
H38D H 0.7383 0.6275 0.4901 0.082 Uiso 1 1 calc R U . . .
H38E H 0.7409 0.6903 0.5182 0.082 Uiso 1 1 calc R U . . .
H38F H 0.7281 0.6159 0.5280 0.082 Uiso 1 1 calc R U . . .
O4 O 0.70291(5) 0.5032(2) 0.52943(9) 0.0335(8) Uani 1 1 d D U . . .
C41 C 0.71941(8) 0.4518(3) 0.52239(13) 0.0346(11) Uani 1 1 d D U . . .
C42 C 0.73708(8) 0.4385(3) 0.54670(16) 0.0519(14) Uani 1 1 d D U . . .
C43 C 0.75318(10) 0.3852(4) 0.5391(2) 0.069(2) Uani 1 1 d D U . . .
H43 H 0.7652 0.3746 0.5553 0.083 Uiso 1 1 calc R U . . .
C44 C 0.75240(11) 0.3475(4) 0.5092(2) 0.070(2) Uani 1 1 d D U . . .
H44 H 0.7634 0.3098 0.5052 0.084 Uiso 1 1 calc R U . . .
C45 C 0.73558(11) 0.3635(3) 0.48408(19) 0.0580(17) Uani 1 1 d D U . . .
H45 H 0.7355 0.3377 0.4629 0.070 Uiso 1 1 calc R U . . .
C46 C 0.71871(9) 0.4180(3) 0.49029(13) 0.0378(11) Uani 1 1 d D U . . .
C47 C 0.73939(10) 0.4832(5) 0.57959(16) 0.066(2) Uani 1 1 d D U . . .
H47 H 0.7253 0.5153 0.5810 0.079 Uiso 1 1 calc R U . . .
C471 C 0.73968(15) 0.4369(6) 0.6121(2) 0.102(4) Uani 1 1 d D U . . .
H47A H 0.7259 0.4054 0.6124 0.153 Uiso 1 1 calc R U . . .
H47B H 0.7538 0.4071 0.6124 0.153 Uiso 1 1 calc R U . . .
H47C H 0.7395 0.4686 0.6323 0.153 Uiso 1 1 calc R U . . .
C472 C 0.76056(11) 0.5319(4) 0.57883(18) 0.0661(19) Uani 1 1 d D U . . .
H47D H 0.7603 0.5614 0.5579 0.099 Uiso 1 1 calc R U . . .
H47E H 0.7604 0.5637 0.5990 0.099 Uiso 1 1 calc R U . . .
H47F H 0.7748 0.5022 0.5791 0.099 Uiso 1 1 calc R U . . .
C48 C 0.70119(11) 0.4400(3) 0.46349(13) 0.0420(13) Uani 1 1 d D U . . .
H48 H 0.6853 0.4434 0.4742 0.050 Uiso 1 1 calc R U . . .
C481 C 0.70797(13) 0.5136(4) 0.44852(18) 0.0590(17) Uani 1 1 d D U . . .
H48A H 0.6965 0.5279 0.4311 0.088 Uiso 1 1 calc R U . . .
H48B H 0.7082 0.5499 0.4669 0.088 Uiso 1 1 calc R U . . .
H48C H 0.7235 0.5102 0.4380 0.088 Uiso 1 1 calc R U . . .
C482 C 0.70051(16) 0.3864(5) 0.4335(2) 0.076(2) Uani 1 1 d D U . . .
H48D H 0.6889 0.4025 0.4166 0.114 Uiso 1 1 calc R U . . .
H48E H 0.7159 0.3841 0.4226 0.114 Uiso 1 1 calc R U . . .
H48F H 0.6962 0.3382 0.4420 0.114 Uiso 1 1 calc R U . . .
Na2 Na 0.4996(3) 0.5000(10) 0.43382(8) 0.0544(10) Uani 0.5 1 d D U P A -1
C1D C 0.5083(3) 0.3583(9) 0.4775(6) 0.079(6) Uani 0.5 1 d D U P A -1
H1D1 H 0.4950 0.3433 0.4633 0.119 Uiso 0.5 1 calc R U P A -1
H1D2 H 0.5190 0.3174 0.4803 0.119 Uiso 0.5 1 calc R U P A -1
H1D3 H 0.5026 0.3740 0.5001 0.119 Uiso 0.5 1 calc R U P A -1
O2D O 0.51994(13) 0.4157(4) 0.4615(2) 0.0436(18) Uani 0.5 1 d D U P A -1
C3D C 0.5399(3) 0.4445(10) 0.4787(4) 0.056(4) Uani 0.5 1 d D U P A -1
H3D1 H 0.5505 0.4043 0.4852 0.067 Uiso 0.5 1 calc R U P A -1
H3D2 H 0.5348 0.4691 0.5001 0.067 Uiso 0.5 1 calc R U P A -1
C4D C 0.55241(19) 0.4958(6) 0.4572(4) 0.043(3) Uani 0.5 1 d D U P A -1
H4D1 H 0.5654 0.5177 0.4704 0.051 Uiso 0.5 1 calc R U P A -1
H4D2 H 0.5592 0.4700 0.4372 0.051 Uiso 0.5 1 calc R U P A -1
O5D O 0.53710(16) 0.5512(5) 0.4455(3) 0.043(2) Uani 0.5 1 d D U P A -1
C6D C 0.5486(3) 0.6022(9) 0.4243(5) 0.046(4) Uani 0.5 1 d D U P A -1
H6D1 H 0.5375 0.6393 0.4168 0.069 Uiso 0.5 1 calc R U P A -1
H6D2 H 0.5613 0.6251 0.4372 0.069 Uiso 0.5 1 calc R U P A -1
H6D3 H 0.5551 0.5774 0.4041 0.069 Uiso 0.5 1 calc R U P A -1
C1F C 0.4484(4) 0.4222(10) 0.4288(6) 0.052(5) Uani 0.5 1 d D U P A -1
H1F1 H 0.4529 0.4182 0.4046 0.078 Uiso 0.5 1 calc R U P A -1
H1F2 H 0.4532 0.3783 0.4411 0.078 Uiso 0.5 1 calc R U P A -1
H1F3 H 0.4314 0.4280 0.4305 0.078 Uiso 0.5 1 calc R U P A -1
O2F O 0.45959(17) 0.4836(5) 0.4437(3) 0.044(2) Uani 0.5 1 d D U P A -1
C3F C 0.4538(2) 0.4931(6) 0.4793(3) 0.047(3) Uani 0.5 1 d D U P A -1
H3F1 H 0.4607 0.4530 0.4929 0.056 Uiso 0.5 1 calc R U P A -1
H3F2 H 0.4367 0.4915 0.4822 0.056 Uiso 0.5 1 calc R U P A -1
C4F C 0.4629(2) 0.5634(8) 0.4922(4) 0.043(3) Uani 0.5 1 d D U P A -1
H4F1 H 0.4543 0.6038 0.4811 0.052 Uiso 0.5 1 calc R U P A -1
H4F2 H 0.4603 0.5667 0.5174 0.052 Uiso 0.5 1 calc R U P A -1
O5F O 0.48701(13) 0.5689(4) 0.4848(2) 0.0428(18) Uani 0.5 1 d D U P A -1
C6F C 0.4973(2) 0.6320(7) 0.4997(4) 0.048(3) Uani 0.5 1 d D U P A -1
H6F1 H 0.5139 0.6336 0.4939 0.072 Uiso 0.5 1 calc R U P A -1
H6F2 H 0.4895 0.6754 0.4906 0.072 Uiso 0.5 1 calc R U P A -1
H6F3 H 0.4954 0.6304 0.5247 0.072 Uiso 0.5 1 calc R U P A -1
C1E C 0.5295(2) 0.3455(8) 0.4065(4) 0.062(4) Uani 0.5 1 d D U P A -1
H1E1 H 0.5235 0.3213 0.4271 0.092 Uiso 0.5 1 calc R U P A -1
H1E2 H 0.5326 0.3092 0.3887 0.092 Uiso 0.5 1 calc R U P A -1
H1E3 H 0.5440 0.3710 0.4122 0.092 Uiso 0.5 1 calc R U P A -1
O2E O 0.51276(13) 0.3959(4) 0.39439(19) 0.0445(18) Uani 0.5 1 d D U P A -1
C3E C 0.5209(4) 0.4331(14) 0.3639(6) 0.051(5) Uani 0.5 1 d D U P A -1
H3E1 H 0.5253 0.3976 0.3459 0.061 Uiso 0.5 1 calc R U P A -1
H3E2 H 0.5348 0.4631 0.3693 0.061 Uiso 0.5 1 calc R U P A -1
C4E C 0.5016(3) 0.4794(7) 0.3517(3) 0.058(3) Uani 0.5 1 d D U P A -1
H4E1 H 0.5066 0.5053 0.3306 0.070 Uiso 0.5 1 calc R U P A -1
H4E2 H 0.4880 0.4487 0.3458 0.070 Uiso 0.5 1 calc R U P A -1
O5E O 0.49511(15) 0.5308(5) 0.3774(2) 0.050(2) Uani 0.5 1 d D U P A -1
C6E C 0.4746(4) 0.5715(15) 0.3699(6) 0.061(6) Uani 0.5 1 d D U P A -1
H6E1 H 0.4715 0.6052 0.3889 0.092 Uiso 0.5 1 calc R U P A -1
H6E2 H 0.4769 0.5989 0.3486 0.092 Uiso 0.5 1 calc R U P A -1
H6E3 H 0.4613 0.5384 0.3673 0.092 Uiso 0.5 1 calc R U P A -1
As2 As 0.49517(3) 0.99013(19) 0.59748(3) 0.0551(7) Uani 0.5 1 d D U P B -1
W2 W 0.49803(6) 0.9939(2) 0.54011(2) 0.0315(4) Uani 0.5 1 d D U P B -1
O5 O 0.5304(2) 0.9723(9) 0.5308(3) 0.041(3) Uani 0.5 1 d D U P B -1
C51 C 0.5484(3) 0.9232(9) 0.5275(4) 0.030(3) Uani 0.5 1 d D U P B -1
C52 C 0.5647(3) 0.9159(9) 0.5542(3) 0.044(4) Uani 0.5 1 d D U P B -1
C53 C 0.5832(4) 0.8686(14) 0.5496(6) 0.040(5) Uani 0.5 1 d D U P B -1
H53 H 0.5941 0.8620 0.5677 0.048 Uiso 0.5 1 calc R U P B -1
C54 C 0.5861(6) 0.831(2) 0.5193(8) 0.044(5) Uani 0.5 1 d D U P B -1
H54 H 0.5994 0.8012 0.5161 0.053 Uiso 0.5 1 calc R U P B -1
C55 C 0.5695(6) 0.8371(16) 0.4937(7) 0.043(6) Uani 0.5 1 d D U P B -1
H55 H 0.5717 0.8118 0.4726 0.052 Uiso 0.5 1 calc R U P B -1
C56 C 0.5495(5) 0.8802(16) 0.4982(6) 0.033(4) Uani 0.5 1 d D U P B -1
C57 C 0.5615(3) 0.9569(11) 0.5877(4) 0.094(6) Uani 0.5 1 d D U P B -1
H57 H 0.5443 0.9637 0.5914 0.112 Uiso 0.5 1 calc R U P B -1
C571 C 0.5723(6) 1.0315(12) 0.5838(7) 0.160(11) Uani 0.5 1 d D U P B -1
H57A H 0.5659 1.0552 0.5633 0.239 Uiso 0.5 1 calc R U P B -1
H57B H 0.5687 1.0608 0.6042 0.239 Uiso 0.5 1 calc R U P B -1
H57C H 0.5893 1.0268 0.5815 0.239 Uiso 0.5 1 calc R U P B -1
C572 C 0.5711(4) 0.9203(13) 0.6189(4) 0.095(6) Uani 0.5 1 d D U P B -1
H57D H 0.5640 0.8721 0.6212 0.143 Uiso 0.5 1 calc R U P B -1
H57E H 0.5880 0.9153 0.6166 0.143 Uiso 0.5 1 calc R U P B -1
H57F H 0.5675 0.9493 0.6393 0.143 Uiso 0.5 1 calc R U P B -1
C58 C 0.5332(4) 0.8798(12) 0.4672(5) 0.032(3) Uani 0.5 1 d D U P B -1
H58 H 0.5174 0.8959 0.4754 0.038 Uiso 0.5 1 calc R U P B -1
C581 C 0.5300(5) 0.8042(16) 0.4503(9) 0.052(6) Uani 0.5 1 d D U P B -1
H58A H 0.5193 0.8083 0.4307 0.078 Uiso 0.5 1 calc R U P B -1
H58B H 0.5452 0.7862 0.4424 0.078 Uiso 0.5 1 calc R U P B -1
H58C H 0.5234 0.7703 0.4672 0.078 Uiso 0.5 1 calc R U P B -1
C582 C 0.5419(4) 0.9371(18) 0.4411(8) 0.043(5) Uani 0.5 1 d D U P B -1
H58D H 0.5316 0.9374 0.4210 0.065 Uiso 0.5 1 calc R U P B -1
H58E H 0.5419 0.9851 0.4519 0.065 Uiso 0.5 1 calc R U P B -1
H58F H 0.5579 0.9249 0.4339 0.065 Uiso 0.5 1 calc R U P B -1
O6 O 0.4927(3) 0.8935(6) 0.5256(4) 0.024(2) Uani 0.5 1 d D U P B -1
C61 C 0.4806(3) 0.8328(9) 0.5359(4) 0.030(3) Uani 0.5 1 d D U P B -1
C62 C 0.4887(4) 0.7871(12) 0.5620(6) 0.036(4) Uani 0.5 1 d D U P B -1
C63 C 0.4754(4) 0.7268(14) 0.5705(7) 0.043(5) Uani 0.5 1 d D U P B -1
H63 H 0.4808 0.6952 0.5881 0.052 Uiso 0.5 1 calc R U P B -1
C64 C 0.4545(4) 0.7116(15) 0.5541(6) 0.047(5) Uani 0.5 1 d D U P B -1
H64 H 0.4454 0.6709 0.5609 0.056 Uiso 0.5 1 calc R U P B -1
C65 C 0.4472(4) 0.7562(14) 0.5279(6) 0.040(4) Uani 0.5 1 d D U P B -1
H65 H 0.4335 0.7439 0.5155 0.049 Uiso 0.5 1 calc R U P B -1
C66 C 0.4594(4) 0.8186(14) 0.5191(6) 0.041(4) Uani 0.5 1 d D U P B -1
C67 C 0.5133(4) 0.7992(13) 0.5758(5) 0.033(4) Uani 0.5 1 d D U P B -1
H67 H 0.5183 0.8492 0.5692 0.040 Uiso 0.5 1 calc R U P B -1
C671 C 0.5150(4) 0.7932(13) 0.6151(5) 0.044(4) Uani 0.5 1 d D U P B -1
H67A H 0.5312 0.8014 0.6223 0.066 Uiso 0.5 1 calc R U P B -1
H67B H 0.5048 0.8297 0.6257 0.066 Uiso 0.5 1 calc R U P B -1
H67C H 0.5100 0.7447 0.6224 0.066 Uiso 0.5 1 calc R U P B -1
C672 C 0.5301(4) 0.7452(17) 0.5587(5) 0.038(4) Uani 0.5 1 d D U P B -1
H67D H 0.5460 0.7528 0.5676 0.056 Uiso 0.5 1 calc R U P B -1
H67E H 0.5251 0.6955 0.5639 0.056 Uiso 0.5 1 calc R U P B -1
H67F H 0.5300 0.7527 0.5338 0.056 Uiso 0.5 1 calc R U P B -1
C68 C 0.4529(3) 0.8696(14) 0.4895(6) 0.070(6) Uani 0.5 1 d D U P B -1
H68 H 0.4634 0.9130 0.4908 0.084 Uiso 0.5 1 calc R U P B -1
C681 C 0.4584(7) 0.8296(18) 0.4562(6) 0.122(12) Uani 0.5 1 d D U P B -1
H68A H 0.4545 0.8606 0.4366 0.182 Uiso 0.5 1 calc R U P B -1
H68B H 0.4751 0.8176 0.4555 0.182 Uiso 0.5 1 calc R U P B -1
H68C H 0.4492 0.7849 0.4552 0.182 Uiso 0.5 1 calc R U P B -1
C682 C 0.4276(3) 0.8960(12) 0.4929(7) 0.109(7) Uani 0.5 1 d D U P B -1
H68D H 0.4256 0.9210 0.5149 0.163 Uiso 0.5 1 calc R U P B -1
H68E H 0.4240 0.9294 0.4740 0.163 Uiso 0.5 1 calc R U P B -1
H68F H 0.4170 0.8543 0.4918 0.163 Uiso 0.5 1 calc R U P B -1
O7 O 0.4677(2) 1.0199(8) 0.5208(3) 0.026(2) Uani 0.5 1 d D U P B -1
C71 C 0.4502(3) 1.0712(9) 0.5212(4) 0.026(3) Uani 0.5 1 d D U P B -1
C72 C 0.4329(3) 1.0684(7) 0.5465(3) 0.030(3) Uani 0.5 1 d D U P B -1
C73 C 0.4149(4) 1.1190(14) 0.5449(6) 0.040(5) Uani 0.5 1 d D U P B -1
H73 H 0.4023 1.1159 0.5607 0.048 Uiso 0.5 1 calc R U P B -1
C74 C 0.4151(6) 1.1733(19) 0.5208(8) 0.047(7) Uani 0.5 1 d D U P B -1
H74 H 0.4035 1.2101 0.5213 0.057 Uiso 0.5 1 calc R U P B -1
C75 C 0.4321(5) 1.1748(16) 0.4957(7) 0.039(5) Uani 0.5 1 d D U P B -1
H75 H 0.4322 1.2125 0.4790 0.047 Uiso 0.5 1 calc R U P B -1
C76 C 0.4494(5) 1.1208(15) 0.4947(6) 0.030(4) Uani 0.5 1 d D U P B -1
C77 C 0.43240(19) 1.0093(6) 0.5736(3) 0.036(2) Uani 0.5 1 d D U P B -1
H77 H 0.4466 0.9784 0.5708 0.043 Uiso 0.5 1 calc R U P B -1
C771 C 0.4105(2) 0.9619(7) 0.5674(4) 0.056(3) Uani 0.5 1 d D U P B -1
H77A H 0.4098 0.9233 0.5848 0.084 Uiso 0.5 1 calc R U P B -1
H77B H 0.3964 0.9921 0.5692 0.084 Uiso 0.5 1 calc R U P B -1
H77C H 0.4113 0.9402 0.5445 0.084 Uiso 0.5 1 calc R U P B -1
C772 C 0.4323(3) 1.0411(8) 0.6101(3) 0.047(3) Uani 0.5 1 d D U P B -1
H77D H 0.4319 1.0016 0.6269 0.070 Uiso 0.5 1 calc R U P B -1
H77E H 0.4464 1.0704 0.6135 0.070 Uiso 0.5 1 calc R U P B -1
H77F H 0.4184 1.0718 0.6131 0.070 Uiso 0.5 1 calc R U P B -1
C78 C 0.4702(4) 1.1128(15) 0.4704(6) 0.048(5) Uani 0.5 1 d D U P B -1
H78 H 0.4841 1.0959 0.4838 0.058 Uiso 0.5 1 calc R U P B -1
C781 C 0.4758(6) 1.1847(17) 0.4532(9) 0.065(8) Uani 0.5 1 d D U P B -1
H78A H 0.4791 1.2213 0.4709 0.097 Uiso 0.5 1 calc R U P B -1
H78B H 0.4896 1.1788 0.4385 0.097 Uiso 0.5 1 calc R U P B -1
H78C H 0.4625 1.2003 0.4393 0.097 Uiso 0.5 1 calc R U P B -1
C782 C 0.4655(4) 1.0605(17) 0.4415(7) 0.046(5) Uani 0.5 1 d D U P B -1
H78D H 0.4617 1.0127 0.4510 0.069 Uiso 0.5 1 calc R U P B -1
H78E H 0.4523 1.0782 0.4277 0.069 Uiso 0.5 1 calc R U P B -1
H78F H 0.4794 1.0567 0.4269 0.069 Uiso 0.5 1 calc R U P B -1
O8 O 0.5086(3) 1.0911(6) 0.5311(4) 0.036(3) Uani 0.5 1 d D U P B -1
C81 C 0.5195(3) 1.1552(8) 0.5408(4) 0.031(3) Uani 0.5 1 d D U P B -1
C82 C 0.5089(3) 1.2005(11) 0.5651(6) 0.029(4) Uani 0.5 1 d D U P B -1
C83 C 0.5209(4) 1.2629(12) 0.5754(7) 0.036(4) Uani 0.5 1 d D U P B -1
H83 H 0.5142 1.2926 0.5928 0.043 Uiso 0.5 1 calc R U P B -1
C84 C 0.5419(4) 1.2827(12) 0.5611(6) 0.041(4) Uani 0.5 1 d D U P B -1
H84 H 0.5497 1.3253 0.5685 0.049 Uiso 0.5 1 calc R U P B -1
C85 C 0.5515(5) 1.2392(14) 0.5357(6) 0.044(5) Uani 0.5 1 d D U P B -1
H85 H 0.5661 1.2522 0.5260 0.053 Uiso 0.5 1 calc R U P B -1
C86 C 0.5401(4) 1.1762(13) 0.5238(6) 0.042(4) Uani 0.5 1 d D U P B -1
C87 C 0.4851(4) 1.1864(14) 0.5813(6) 0.044(5) Uani 0.5 1 d D U P B -1
H87 H 0.4794 1.1386 0.5726 0.053 Uiso 0.5 1 calc R U P B -1
C871 C 0.4868(5) 1.1806(14) 0.6207(5) 0.064(6) Uani 0.5 1 d D U P B -1
H87A H 0.4712 1.1716 0.6303 0.095 Uiso 0.5 1 calc R U P B -1
H87B H 0.4972 1.1405 0.6268 0.095 Uiso 0.5 1 calc R U P B -1
H87C H 0.4930 1.2260 0.6300 0.095 Uiso 0.5 1 calc R U P B -1
C872 C 0.4677(4) 1.2449(17) 0.5690(6) 0.053(6) Uani 0.5 1 d D U P B -1
H87D H 0.4523 1.2360 0.5795 0.080 Uiso 0.5 1 calc R U P B -1
H87E H 0.4733 1.2930 0.5759 0.080 Uiso 0.5 1 calc R U P B -1
H87F H 0.4663 1.2428 0.5440 0.080 Uiso 0.5 1 calc R U P B -1
C88 C 0.5513(3) 1.1377(10) 0.4933(4) 0.038(3) Uani 0.5 1 d D U P B -1
H88 H 0.5498 1.0846 0.4980 0.046 Uiso 0.5 1 calc R U P B -1
C881 C 0.5382(4) 1.1516(11) 0.4600(4) 0.044(3) Uani 0.5 1 d D U P B -1
H88A H 0.5459 1.1259 0.4411 0.066 Uiso 0.5 1 calc R U P B -1
H88B H 0.5221 1.1342 0.4622 0.066 Uiso 0.5 1 calc R U P B -1
H88C H 0.5380 1.2038 0.4551 0.066 Uiso 0.5 1 calc R U P B -1
C882 C 0.5771(2) 1.1512(8) 0.4848(4) 0.055(3) Uani 0.5 1 d D U P B -1
H88D H 0.5866 1.1430 0.5054 0.083 Uiso 0.5 1 calc R U P B -1
H88E H 0.5821 1.1178 0.4666 0.083 Uiso 0.5 1 calc R U P B -1
H88F H 0.5792 1.2013 0.4770 0.083 Uiso 0.5 1 calc R U P B -1
O1G O 0.58894(11) 0.6949(3) 0.38616(17) 0.0842(17) Uani 1 1 d D U . . .
C2G C 0.57333(17) 0.7461(5) 0.3713(3) 0.095(3) Uani 1 1 d D U . . .
H2G1 H 0.5572 0.7361 0.3792 0.114 Uiso 1 1 calc R U . . .
H2G2 H 0.5737 0.7414 0.3459 0.114 Uiso 1 1 calc R U . . .
C3G C 0.58042(16) 0.8244(5) 0.3817(3) 0.092(3) Uani 1 1 d D U . . .
H3G1 H 0.5705 0.8598 0.3693 0.110 Uiso 1 1 calc R U . . .
H3G2 H 0.5779 0.8312 0.4067 0.110 Uiso 1 1 calc R U . . .
O4G O 0.60384(12) 0.8370(4) 0.37370(17) 0.0897(19) Uani 1 1 d D U . . .
C5G C 0.61845(15) 0.7885(5) 0.3895(2) 0.075(2) Uani 1 1 d D U . . .
H5G1 H 0.6171 0.7934 0.4147 0.090 Uiso 1 1 calc R U . . .
H5G2 H 0.6348 0.7988 0.3829 0.090 Uiso 1 1 calc R U . . .
C6G C 0.61222(15) 0.7132(5) 0.3791(2) 0.080(2) Uani 1 1 d D U . . .
H6G1 H 0.6150 0.7076 0.3541 0.096 Uiso 1 1 calc R U . . .
H6G2 H 0.6226 0.6788 0.3912 0.096 Uiso 1 1 calc R U . . .
O1H O 0.4796(4) 0.5452(15) 0.6035(7) 0.091(5) Uani 0.296(8) 1 d D U P C -1
C2H C 0.4978(4) 0.556(2) 0.6253(9) 0.089(6) Uani 0.296(8) 1 d D U P C -1
H2H1 H 0.4952 0.5268 0.6464 0.107 Uiso 0.296(8) 1 calc R U P C -1
H2H2 H 0.4984 0.6074 0.6319 0.107 Uiso 0.296(8) 1 calc R U P C -1
C3H C 0.5214(5) 0.534(2) 0.6095(12) 0.097(7) Uani 0.296(8) 1 d D U P C -1
H3H1 H 0.5262 0.5720 0.5930 0.116 Uiso 0.296(8) 1 calc R U P C -1
H3H2 H 0.5332 0.5323 0.6280 0.116 Uiso 0.296(8) 1 calc R U P C -1
O4H O 0.5211(4) 0.4679(16) 0.5928(8) 0.091(5) Uani 0.296(8) 1 d D U P C -1
C5H C 0.5031(4) 0.458(2) 0.5697(8) 0.089(6) Uani 0.296(8) 1 d D U P C -1
H5H1 H 0.5018 0.4062 0.5642 0.107 Uiso 0.296(8) 1 calc R U P C -1
H5H2 H 0.5071 0.4842 0.5481 0.107 Uiso 0.296(8) 1 calc R U P C -1
C6H C 0.4789(4) 0.486(2) 0.5821(11) 0.097(7) Uani 0.296(8) 1 d D U P C -1
H6H1 H 0.4693 0.4981 0.5617 0.116 Uiso 0.296(8) 1 calc R U P C -1
H6H2 H 0.4709 0.4455 0.5942 0.116 Uiso 0.296(8) 1 calc R U P C -1
O1I O 0.4938(6) 0.491(2) 0.6298(8) 0.103(7) Uani 0.204(8) 1 d D U P C -2
C2I C 0.5046(9) 0.556(2) 0.6211(10) 0.094(7) Uani 0.204(8) 1 d D U P C -2
H2I1 H 0.5155 0.5713 0.6395 0.113 Uiso 0.204(8) 1 calc R U P C -2
H2I2 H 0.4929 0.5946 0.6178 0.113 Uiso 0.204(8) 1 calc R U P C -2
C3I C 0.5181(6) 0.542(3) 0.5873(9) 0.093(7) Uani 0.204(8) 1 d D U P C -2
H3I1 H 0.5275 0.5850 0.5816 0.112 Uiso 0.204(8) 1 calc R U P C -2
H3I2 H 0.5289 0.5005 0.5907 0.112 Uiso 0.204(8) 1 calc R U P C -2
O4I O 0.5034(5) 0.526(2) 0.5602(8) 0.103(7) Uani 0.204(8) 1 d D U P C -2
C5I C 0.4808(5) 0.506(3) 0.5685(10) 0.094(7) Uani 0.204(8) 1 d D U P C -2
H5I1 H 0.4746 0.4742 0.5502 0.113 Uiso 0.204(8) 1 calc R U P C -2
H5I2 H 0.4708 0.5499 0.5696 0.113 Uiso 0.204(8) 1 calc R U P C -2
C6I C 0.4797(9) 0.466(3) 0.6033(10) 0.093(7) Uani 0.204(8) 1 d D U P C -2
H6I1 H 0.4633 0.4675 0.6114 0.112 Uiso 0.204(8) 1 calc R U P C -2
H6I2 H 0.4836 0.4144 0.5990 0.112 Uiso 0.204(8) 1 calc R U P C -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
Na1 O2C 2.343(4) . ?
Na1 O5B 2.352(4) . ?
Na1 O5A 2.352(4) . ?
Na1 O2B 2.355(4) . ?
Na1 O2A 2.370(4) . ?
Na1 O5C 2.384(4) . ?
Na1 C3A 3.083(6) . ?
Na1 C4B 3.121(7) . ?
C1A O2A 1.426(7) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
O2A C3A 1.432(7) . ?
C3A C4A 1.489(8) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A O5A 1.421(7) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
O5A C6A 1.424(7) . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C1B O2B 1.425(7) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
O2B C3B 1.425(7) . ?
C3B C4B 1.508(8) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B O5B 1.419(7) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
O5B C6B 1.425(6) . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C1C O2C 1.427(7) . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
O2C C3C 1.434(6) . ?
C3C C4C 1.497(8) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C O5C 1.420(6) . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
O5C C6C 1.429(6) . ?
C6C H6C1 0.9800 . ?
C6C H6C2 0.9800 . ?
C6C H6C3 0.9800 . ?
As1 W1 2.2437(5) . ?
W1 O3 1.935(4) . ?
W1 O2 1.944(3) . ?
W1 O4 1.958(3) . ?
W1 O1 1.989(3) . ?
O1 C11 1.362(6) . ?
C11 C16 1.364(6) . ?
C11 C12 1.400(6) . ?
C12 C13 1.391(7) . ?
C12 C17 1.515(6) . ?
C13 C14 1.390(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(7) . ?
C15 H15 0.9500 . ?
C16 C18 1.524(7) . ?
C17 C171 1.520(7) . ?
C17 C172 1.530(7) . ?
C17 H17 1.0000 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C18 C181 1.510(7) . ?
C18 C182 1.516(7) . ?
C18 H18 1.0000 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
O2 C21 1.352(5) . ?
C21 C26 1.392(6) . ?
C21 C22 1.406(6) . ?
C22 C23 1.397(6) . ?
C22 C27 1.512(7) . ?
C23 C24 1.374(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.411(6) . ?
C25 H25 0.9500 . ?
C26 C28 1.525(7) . ?
C27 C271 1.503(8) . ?
C27 C272 1.527(8) . ?
C27 H27 1.0000 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C28 C282 1.528(7) . ?
C28 C281 1.530(7) . ?
C28 H28 1.0000 . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
O3 C31 1.375(6) . ?
C31 C32 1.408(7) . ?
C31 C36 1.415(7) . ?
C32 C33 1.387(7) . ?
C32 C37 1.518(7) . ?
C33 C34 1.379(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(8) . ?
C35 H35 0.9500 . ?
C36 C38 1.509(8) . ?
C37 C372 1.529(7) . ?
C37 C371 1.538(7) . ?
C37 H37 1.0000 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C38 C381 1.529(8) . ?
C38 C382 1.544(7) . ?
C38 H38 1.0000 . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
O4 C41 1.366(5) . ?
C41 C46 1.396(7) . ?
C41 C42 1.406(7) . ?
C42 C43 1.379(8) . ?
C42 C47 1.528(9) . ?
C43 C44 1.356(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.403(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.414(7) . ?
C45 H45 0.9500 . ?
C46 C48 1.503(8) . ?
C47 C472 1.509(9) . ?
C47 C471 1.525(9) . ?
C47 H47 1.0000 . ?
C471 H47A 0.9800 . ?
C471 H47B 0.9800 . ?
C471 H47C 0.9800 . ?
C472 H47D 0.9800 . ?
C472 H47E 0.9800 . ?
C472 H47F 0.9800 . ?
C48 C481 1.527(8) . ?
C48 C482 1.530(8) . ?
C48 H48 1.0000 . ?
C481 H48A 0.9800 . ?
C481 H48B 0.9800 . ?
C481 H48C 0.9800 . ?
C482 H48D 0.9800 . ?
C482 H48E 0.9800 . ?
C482 H48F 0.9800 . ?
Na2 O2D 2.218(15) . ?
Na2 O5E 2.284(9) . ?
Na2 O2F 2.344(15) . ?
Na2 O5D 2.386(16) . ?
Na2 O5F 2.465(11) . ?
Na2 O2E 2.569(14) . ?
Na2 C3D 3.066(19) . ?
C1D O2D 1.398(13) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
O2D C3D 1.426(13) . ?
C3D C4D 1.453(14) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D O5D 1.422(12) . ?
C4D H4D1 0.9900 . ?
C4D H4D2 0.9900 . ?
O5D C6D 1.413(14) . ?
C6D H6D1 0.9800 . ?
C6D H6D2 0.9800 . ?
C6D H6D3 0.9800 . ?
C1F O2F 1.423(14) . ?
C1F H1F1 0.9800 . ?
C1F H1F2 0.9800 . ?
C1F H1F3 0.9800 . ?
O2F C3F 1.434(13) . ?
C3F C4F 1.483(14) . ?
C3F H3F1 0.9900 . ?
C3F H3F2 0.9900 . ?
C4F O5F 1.415(13) . ?
C4F H4F1 0.9900 . ?
C4F H4F2 0.9900 . ?
O5F C6F 1.426(12) . ?
C6F H6F1 0.9800 . ?
C6F H6F2 0.9800 . ?
C6F H6F3 0.9800 . ?
C1E O2E 1.416(13) . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
O2E C3E 1.449(17) . ?
C3E C4E 1.472(17) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
C4E O5E 1.427(12) . ?
C4E H4E1 0.9900 . ?
C4E H4E2 0.9900 . ?
O5E C6E 1.423(15) . ?
C6E H6E1 0.9800 . ?
C6E H6E2 0.9800 . ?
C6E H6E3 0.9800 . ?
As2 W2 2.2397(12) . ?
W2 O8 1.923(12) . ?
W2 O5 1.932(11) . ?
W2 O7 1.950(9) . ?
W2 O6 1.959(10) . ?
O5 C51 1.375(14) . ?
C51 C56 1.388(14) . ?
C51 C52 1.402(14) . ?
C52 C53 1.384(14) . ?
C52 C57 1.518(15) . ?
C53 C54 1.376(17) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.407(16) . ?
C55 H55 0.9500 . ?
C56 C58 1.525(15) . ?
C57 C572 1.493(16) . ?
C57 C571 1.516(18) . ?
C57 H57 1.0000 . ?
C571 H57A 0.9800 . ?
C571 H57B 0.9800 . ?
C571 H57C 0.9800 . ?
C572 H57D 0.9800 . ?
C572 H57E 0.9800 . ?
C572 H57F 0.9800 . ?
C58 C582 1.550(15) . ?
C58 C581 1.551(15) . ?
C58 H58 1.0000 . ?
C581 H58A 0.9800 . ?
C581 H58B 0.9800 . ?
C581 H58C 0.9800 . ?
C582 H58D 0.9800 . ?
C582 H58E 0.9800 . ?
C582 H58F 0.9800 . ?
O6 C61 1.377(14) . ?
C61 C62 1.399(14) . ?
C61 C66 1.401(14) . ?
C62 C63 1.387(15) . ?
C62 C67 1.527(14) . ?
C63 C64 1.382(15) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(15) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(15) . ?
C65 H65 0.9500 . ?
C66 C68 1.533(16) . ?
C67 C671 1.535(15) . ?
C67 C672 1.537(14) . ?
C67 H67 1.0000 . ?
C671 H67A 0.9800 . ?
C671 H67B 0.9800 . ?
C671 H67C 0.9800 . ?
C672 H67D 0.9800 . ?
C672 H67E 0.9800 . ?
C672 H67F 0.9800 . ?
C68 C681 1.523(18) . ?
C68 C682 1.533(17) . ?
C68 H68 1.0000 . ?
C681 H68A 0.9800 . ?
C681 H68B 0.9800 . ?
C681 H68C 0.9800 . ?
C682 H68D 0.9800 . ?
C682 H68E 0.9800 . ?
C682 H68F 0.9800 . ?
O7 C71 1.378(13) . ?
C71 C76 1.380(14) . ?
C71 C72 1.397(14) . ?
C72 C73 1.393(14) . ?
C72 C77 1.516(13) . ?
C73 C74 1.373(18) . ?
C73 H73 0.9500 . ?
C74 C75 1.379(16) . ?
C74 H74 0.9500 . ?
C75 C76 1.403(15) . ?
C75 H75 0.9500 . ?
C76 C78 1.524(16) . ?
C77 C772 1.536(13) . ?
C77 C771 1.549(13) . ?
C77 H77 1.0000 . ?
C771 H77A 0.9800 . ?
C771 H77B 0.9800 . ?
C771 H77C 0.9800 . ?
C772 H77D 0.9800 . ?
C772 H77E 0.9800 . ?
C772 H77F 0.9800 . ?
C78 C782 1.507(16) . ?
C78 C781 1.520(17) . ?
C78 H78 1.0000 . ?
C781 H78A 0.9800 . ?
C781 H78B 0.9800 . ?
C781 H78C 0.9800 . ?
C782 H78D 0.9800 . ?
C782 H78E 0.9800 . ?
C782 H78F 0.9800 . ?
O8 C81 1.390(13) . ?
C81 C82 1.399(13) . ?
C81 C86 1.406(15) . ?
C82 C83 1.397(14) . ?
C82 C87 1.526(14) . ?
C83 C84 1.376(15) . ?
C83 H83 0.9500 . ?
C84 C85 1.386(15) . ?
C84 H84 0.9500 . ?
C85 C86 1.407(15) . ?
C85 H85 0.9500 . ?
C86 C88 1.525(14) . ?
C87 C871 1.537(16) . ?
C87 C872 1.545(16) . ?
C87 H87 1.0000 . ?
C871 H87A 0.9800 . ?
C871 H87B 0.9800 . ?
C871 H87C 0.9800 . ?
C872 H87D 0.9800 . ?
C872 H87E 0.9800 . ?
C872 H87F 0.9800 . ?
C88 C881 1.519(15) . ?
C88 C882 1.537(15) . ?
C88 H88 1.0000 . ?
C881 H88A 0.9800 . ?
C881 H88B 0.9800 . ?
C881 H88C 0.9800 . ?
C882 H88D 0.9800 . ?
C882 H88E 0.9800 . ?
C882 H88F 0.9800 . ?
O1G C6G 1.401(9) . ?
O1G C2G 1.423(10) . ?
C2G C3G 1.553(12) . ?
C2G H2G1 0.9900 . ?
C2G H2G2 0.9900 . ?
C3G O4G 1.396(9) . ?
C3G H3G1 0.9900 . ?
C3G H3G2 0.9900 . ?
O4G C5G 1.369(9) . ?
C5G C6G 1.489(11) . ?
C5G H5G1 0.9900 . ?
C5G H5G2 0.9900 . ?
C6G H6G1 0.9900 . ?
C6G H6G2 0.9900 . ?
O1H C2H 1.36(2) . ?
O1H C6H 1.38(2) . ?
C2H C3H 1.53(2) . ?
C2H H2H1 0.9900 . ?
C2H H2H2 0.9900 . ?
C3H O4H 1.38(2) . ?
C3H H3H1 0.9900 . ?
C3H H3H2 0.9900 . ?
O4H C5H 1.38(2) . ?
C5H C6H 1.55(2) . ?
C5H H5H1 0.9900 . ?
C5H H5H2 0.9900 . ?
C6H H6H1 0.9900 . ?
C6H H6H2 0.9900 . ?
O1I C6I 1.39(2) . ?
O1I C2I 1.39(2) . ?
C2I C3I 1.55(2) . ?
C2I H2I1 0.9900 . ?
C2I H2I2 0.9900 . ?
C3I O4I 1.38(2) . ?
C3I H3I1 0.9900 . ?
C3I H3I2 0.9900 . ?
O4I C5I 1.38(2) . ?
C5I C6I 1.54(2) . ?
C5I H5I1 0.9900 . ?
C5I H5I2 0.9900 . ?
C6I H6I1 0.9900 . ?
C6I H6I2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2C Na1 O5B 98.94(17) . . ?
O2C Na1 O5A 164.31(17) . . ?
O5B Na1 O5A 91.01(16) . . ?
O2C Na1 O2B 95.43(16) . . ?
O5B Na1 O2B 71.43(15) . . ?
O5A Na1 O2B 99.24(16) . . ?
O2C Na1 O2A 100.29(17) . . ?
O5B Na1 O2A 157.49(17) . . ?
O5A Na1 O2A 72.97(16) . . ?
O2B Na1 O2A 95.15(16) . . ?
O2C Na1 O5C 70.96(14) . . ?
O5B Na1 O5C 105.13(16) . . ?
O5A Na1 O5C 94.81(15) . . ?
O2B Na1 O5C 165.55(18) . . ?
O2A Na1 O5C 92.16(16) . . ?
O2C Na1 C3A 119.77(17) . . ?
O5B Na1 C3A 140.60(17) . . ?
O5A Na1 C3A 49.61(15) . . ?
O2B Na1 C3A 109.07(17) . . ?
O2A Na1 C3A 26.57(15) . . ?
O5C Na1 C3A 82.69(16) . . ?
O2C Na1 C4B 89.08(18) . . ?
O5B Na1 C4B 25.44(15) . . ?
O5A Na1 C4B 104.76(17) . . ?
O2B Na1 C4B 48.82(16) . . ?
O2A Na1 C4B 143.70(17) . . ?
O5C Na1 C4B 123.89(17) . . ?
C3A Na1 C4B 147.43(17) . . ?
O2A C1A H1A1 109.5 . . ?
O2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
O2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C1A O2A C3A 111.3(5) . . ?
C1A O2A Na1 118.7(4) . . ?
C3A O2A Na1 105.7(3) . . ?
O2A C3A C4A 108.3(5) . . ?
O2A C3A Na1 47.7(3) . . ?
C4A C3A Na1 78.8(3) . . ?
O2A C3A H3A1 110.0 . . ?
C4A C3A H3A1 110.0 . . ?
Na1 C3A H3A1 157.4 . . ?
O2A C3A H3A2 110.0 . . ?
C4A C3A H3A2 110.0 . . ?
Na1 C3A H3A2 86.8 . . ?
H3A1 C3A H3A2 108.4 . . ?
O5A C4A C3A 109.4(5) . . ?
O5A C4A H4A1 109.8 . . ?
C3A C4A H4A1 109.8 . . ?
O5A C4A H4A2 109.8 . . ?
C3A C4A H4A2 109.8 . . ?
H4A1 C4A H4A2 108.2 . . ?
C4A O5A C6A 112.8(5) . . ?
C4A O5A Na1 110.9(3) . . ?
C6A O5A Na1 122.6(4) . . ?
O5A C6A H6A1 109.5 . . ?
O5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
O5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
O2B C1B H1B1 109.5 . . ?
O2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
O2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C1B O2B C3B 112.1(4) . . ?
C1B O2B Na1 121.7(4) . . ?
C3B O2B Na1 113.0(3) . . ?
O2B C3B C4B 107.7(5) . . ?
O2B C3B H3B1 110.2 . . ?
C4B C3B H3B1 110.2 . . ?
O2B C3B H3B2 110.2 . . ?
C4B C3B H3B2 110.2 . . ?
H3B1 C3B H3B2 108.5 . . ?
O5B C4B C3B 107.7(5) . . ?
O5B C4B Na1 45.4(3) . . ?
C3B C4B Na1 78.9(3) . . ?
O5B C4B H4B1 110.2 . . ?
C3B C4B H4B1 110.2 . . ?
Na1 C4B H4B1 154.9 . . ?
O5B C4B H4B2 110.2 . . ?
C3B C4B H4B2 110.2 . . ?
Na1 C4B H4B2 88.9 . . ?
H4B1 C4B H4B2 108.5 . . ?
C4B O5B C6B 112.2(5) . . ?
C4B O5B Na1 109.2(3) . . ?
C6B O5B Na1 114.2(4) . . ?
O5B C6B H6B1 109.5 . . ?
O5B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
O5B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
O2C C1C H1C1 109.5 . . ?
O2C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
O2C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
C1C O2C C3C 112.0(5) . . ?
C1C O2C Na1 121.6(4) . . ?
C3C O2C Na1 113.5(3) . . ?
O2C C3C C4C 108.4(5) . . ?
O2C C3C H3C1 110.0 . . ?
C4C C3C H3C1 110.0 . . ?
O2C C3C H3C2 110.0 . . ?
C4C C3C H3C2 110.0 . . ?
H3C1 C3C H3C2 108.4 . . ?
O5C C4C C3C 108.7(4) . . ?
O5C C4C H4C1 109.9 . . ?
C3C C4C H4C1 109.9 . . ?
O5C C4C H4C2 109.9 . . ?
C3C C4C H4C2 109.9 . . ?
H4C1 C4C H4C2 108.3 . . ?
C4C O5C C6C 111.7(4) . . ?
C4C O5C Na1 111.5(3) . . ?
C6C O5C Na1 124.8(3) . . ?
O5C C6C H6C1 109.5 . . ?
O5C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
O5C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
O3 W1 O2 89.06(14) . . ?
O3 W1 O4 86.60(14) . . ?
O2 W1 O4 148.17(14) . . ?
O3 W1 O1 151.42(13) . . ?
O2 W1 O1 84.01(14) . . ?
O4 W1 O1 84.89(14) . . ?
O3 W1 As1 105.29(9) . . ?
O2 W1 As1 103.88(10) . . ?
O4 W1 As1 107.69(10) . . ?
O1 W1 As1 103.30(9) . . ?
C11 O1 W1 134.2(3) . . ?
O1 C11 C16 116.0(4) . . ?
O1 C11 C12 120.6(4) . . ?
C16 C11 C12 123.3(5) . . ?
C13 C12 C11 117.9(4) . . ?
C13 C12 C17 121.0(4) . . ?
C11 C12 C17 120.8(4) . . ?
C14 C13 C12 121.5(5) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 118.1(5) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C14 C15 C16 122.3(5) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C11 C16 C15 116.6(4) . . ?
C11 C16 C18 124.6(5) . . ?
C15 C16 C18 118.5(5) . . ?
C12 C17 C171 108.9(4) . . ?
C12 C17 C172 113.4(4) . . ?
C171 C17 C172 109.7(4) . . ?
C12 C17 H17 108.2 . . ?
C171 C17 H17 108.2 . . ?
C172 C17 H17 108.2 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17 C172 H17D 109.5 . . ?
C17 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C17 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C181 C18 C182 113.5(5) . . ?
C181 C18 C16 110.3(4) . . ?
C182 C18 C16 115.1(5) . . ?
C181 C18 H18 105.7 . . ?
C182 C18 H18 105.7 . . ?
C16 C18 H18 105.7 . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C21 O2 W1 147.4(3) . . ?
O2 C21 C26 120.1(4) . . ?
O2 C21 C22 117.7(4) . . ?
C26 C21 C22 122.2(4) . . ?
C23 C22 C21 117.7(5) . . ?
C23 C22 C27 121.9(5) . . ?
C21 C22 C27 120.4(4) . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 120.3(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 121.1(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 117.5(4) . . ?
C21 C26 C28 122.9(4) . . ?
C25 C26 C28 119.6(4) . . ?
C271 C27 C22 111.1(5) . . ?
C271 C27 C272 108.8(5) . . ?
C22 C27 C272 113.8(5) . . ?
C271 C27 H27 107.6 . . ?
C22 C27 H27 107.6 . . ?
C272 C27 H27 107.6 . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C27 C272 H27D 109.5 . . ?
C27 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C27 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C26 C28 C282 111.4(4) . . ?
C26 C28 C281 111.7(4) . . ?
C282 C28 C281 110.4(4) . . ?
C26 C28 H28 107.7 . . ?
C282 C28 H28 107.7 . . ?
C281 C28 H28 107.7 . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C31 O3 W1 154.4(3) . . ?
O3 C31 C32 121.6(4) . . ?
O3 C31 C36 118.4(5) . . ?
C32 C31 C36 120.0(5) . . ?
C33 C32 C31 118.2(5) . . ?
C33 C32 C37 119.3(5) . . ?
C31 C32 C37 122.4(4) . . ?
C34 C33 C32 122.8(6) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C35 C34 C33 118.6(6) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 121.8(6) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C31 118.5(5) . . ?
C35 C36 C38 121.1(5) . . ?
C31 C36 C38 120.4(5) . . ?
C32 C37 C372 111.0(4) . . ?
C32 C37 C371 110.0(4) . . ?
C372 C37 C371 110.6(5) . . ?
C32 C37 H37 108.4 . . ?
C372 C37 H37 108.4 . . ?
C371 C37 H37 108.4 . . ?
C37 C371 H37A 109.5 . . ?
C37 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C37 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C37 C372 H37D 109.5 . . ?
C37 C372 H37E 109.5 . . ?
H37D C372 H37E 109.5 . . ?
C37 C372 H37F 109.5 . . ?
H37D C372 H37F 109.5 . . ?
H37E C372 H37F 109.5 . . ?
C36 C38 C381 113.2(6) . . ?
C36 C38 C382 110.4(5) . . ?
C381 C38 C382 110.6(5) . . ?
C36 C38 H38 107.4 . . ?
C381 C38 H38 107.4 . . ?
C382 C38 H38 107.4 . . ?
C38 C381 H38A 109.5 . . ?
C38 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C38 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C41 O4 W1 139.4(3) . . ?
O4 C41 C46 118.0(4) . . ?
O4 C41 C42 118.9(5) . . ?
C46 C41 C42 123.0(5) . . ?
C43 C42 C41 117.4(6) . . ?
C43 C42 C47 120.4(6) . . ?
C41 C42 C47 122.1(5) . . ?
C44 C43 C42 121.8(7) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 120.8(6) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 119.9(6) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 116.8(5) . . ?
C41 C46 C48 121.3(4) . . ?
C45 C46 C48 121.9(5) . . ?
C472 C47 C471 109.9(6) . . ?
C472 C47 C42 111.9(5) . . ?
C471 C47 C42 113.2(7) . . ?
C472 C47 H47 107.1 . . ?
C471 C47 H47 107.1 . . ?
C42 C47 H47 107.1 . . ?
C47 C471 H47A 109.5 . . ?
C47 C471 H47B 109.5 . . ?
H47A C471 H47B 109.5 . . ?
C47 C471 H47C 109.5 . . ?
H47A C471 H47C 109.5 . . ?
H47B C471 H47C 109.5 . . ?
C47 C472 H47D 109.5 . . ?
C47 C472 H47E 109.5 . . ?
H47D C472 H47E 109.5 . . ?
C47 C472 H47F 109.5 . . ?
H47D C472 H47F 109.5 . . ?
H47E C472 H47F 109.5 . . ?
C46 C48 C481 109.6(5) . . ?
C46 C48 C482 111.8(5) . . ?
C481 C48 C482 106.8(5) . . ?
C46 C48 H48 109.5 . . ?
C481 C48 H48 109.5 . . ?
C482 C48 H48 109.5 . . ?
C48 C481 H48A 109.5 . . ?
C48 C481 H48B 109.5 . . ?
H48A C481 H48B 109.5 . . ?
C48 C481 H48C 109.5 . . ?
H48A C481 H48C 109.5 . . ?
H48B C481 H48C 109.5 . . ?
C48 C482 H48D 109.5 . . ?
C48 C482 H48E 109.5 . . ?
H48D C482 H48E 109.5 . . ?
C48 C482 H48F 109.5 . . ?
H48D C482 H48F 109.5 . . ?
H48E C482 H48F 109.5 . . ?
O2D Na2 O5E 134.4(7) . . ?
O2D Na2 O2F 110.0(7) . . ?
O5E Na2 O2F 94.5(6) . . ?
O2D Na2 O5D 73.4(5) . . ?
O5E Na2 O5D 100.7(7) . . ?
O2F Na2 O5D 154.0(6) . . ?
O2D Na2 O5F 97.1(4) . . ?
O5E Na2 O5F 127.8(8) . . ?
O2F Na2 O5F 69.3(4) . . ?
O5D Na2 O5F 84.7(5) . . ?
O2D Na2 O2E 67.3(5) . . ?
O5E Na2 O2E 69.2(3) . . ?
O2F Na2 O2E 106.7(7) . . ?
O5D Na2 O2E 98.4(6) . . ?
O5F Na2 O2E 162.1(7) . . ?
O2D Na2 C3D 25.4(4) . . ?
O5E Na2 C3D 135.8(7) . . ?
O2F Na2 C3D 126.7(6) . . ?
O5D Na2 C3D 49.4(4) . . ?
O5F Na2 C3D 86.2(5) . . ?
O2E Na2 C3D 82.6(6) . . ?
O2D C1D H1D1 109.5 . . ?
O2D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
O2D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
C1D O2D C3D 117.0(11) . . ?
C1D O2D Na2 119.7(9) . . ?
C3D O2D Na2 112.7(9) . . ?
O2D C3D C4D 111.4(11) . . ?
O2D C3D Na2 41.9(6) . . ?
C4D C3D Na2 79.9(8) . . ?
O2D C3D H3D1 109.3 . . ?
C4D C3D H3D1 109.3 . . ?
Na2 C3D H3D1 148.7 . . ?
O2D C3D H3D2 109.3 . . ?
C4D C3D H3D2 109.3 . . ?
Na2 C3D H3D2 96.0 . . ?
H3D1 C3D H3D2 108.0 . . ?
O5D C4D C3D 110.4(11) . . ?
O5D C4D H4D1 109.6 . . ?
C3D C4D H4D1 109.6 . . ?
O5D C4D H4D2 109.6 . . ?
C3D C4D H4D2 109.6 . . ?
H4D1 C4D H4D2 108.1 . . ?
C6D O5D C4D 112.2(10) . . ?
C6D O5D Na2 124.9(11) . . ?
C4D O5D Na2 109.3(8) . . ?
O5D C6D H6D1 109.5 . . ?
O5D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 109.5 . . ?
O5D C6D H6D3 109.5 . . ?
H6D1 C6D H6D3 109.5 . . ?
H6D2 C6D H6D3 109.5 . . ?
O2F C1F H1F1 109.5 . . ?
O2F C1F H1F2 109.5 . . ?
H1F1 C1F H1F2 109.5 . . ?
O2F C1F H1F3 109.5 . . ?
H1F1 C1F H1F3 109.5 . . ?
H1F2 C1F H1F3 109.5 . . ?
C1F O2F C3F 112.8(12) . . ?
C1F O2F Na2 118.4(11) . . ?
C3F O2F Na2 111.5(7) . . ?
O2F C3F C4F 110.8(10) . . ?
O2F C3F H3F1 109.5 . . ?
C4F C3F H3F1 109.5 . . ?
O2F C3F H3F2 109.5 . . ?
C4F C3F H3F2 109.5 . . ?
H3F1 C3F H3F2 108.1 . . ?
O5F C4F C3F 109.5(10) . . ?
O5F C4F H4F1 109.8 . . ?
C3F C4F H4F1 109.8 . . ?
O5F C4F H4F2 109.8 . . ?
C3F C4F H4F2 109.8 . . ?
H4F1 C4F H4F2 108.2 . . ?
C4F O5F C6F 112.2(9) . . ?
C4F O5F Na2 114.4(8) . . ?
C6F O5F Na2 128.7(8) . . ?
O5F C6F H6F1 109.5 . . ?
O5F C6F H6F2 109.5 . . ?
H6F1 C6F H6F2 109.5 . . ?
O5F C6F H6F3 109.5 . . ?
H6F1 C6F H6F3 109.5 . . ?
H6F2 C6F H6F3 109.5 . . ?
O2E C1E H1E1 109.5 . . ?
O2E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
O2E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
C1E O2E C3E 111.5(10) . . ?
C1E O2E Na2 119.3(8) . . ?
C3E O2E Na2 103.3(12) . . ?
O2E C3E C4E 107.3(13) . . ?
O2E C3E H3E1 110.3 . . ?
C4E C3E H3E1 110.3 . . ?
O2E C3E H3E2 110.3 . . ?
C4E C3E H3E2 110.3 . . ?
H3E1 C3E H3E2 108.5 . . ?
O5E C4E C3E 110.8(14) . . ?
O5E C4E H4E1 109.5 . . ?
C3E C4E H4E1 109.5 . . ?
O5E C4E H4E2 109.5 . . ?
C3E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 108.1 . . ?
C6E O5E C4E 115.1(12) . . ?
C6E O5E Na2 114.8(12) . . ?
C4E O5E Na2 118.6(8) . . ?
O5E C6E H6E1 109.5 . . ?
O5E C6E H6E2 109.5 . . ?
H6E1 C6E H6E2 109.5 . . ?
O5E C6E H6E3 109.5 . . ?
H6E1 C6E H6E3 109.5 . . ?
H6E2 C6E H6E3 109.5 . . ?
O8 W2 O5 81.7(7) . . ?
O8 W2 O7 88.9(7) . . ?
O5 W2 O7 146.3(4) . . ?
O8 W2 O6 151.2(4) . . ?
O5 W2 O6 84.2(7) . . ?
O7 W2 O6 89.0(6) . . ?
O8 W2 As2 103.6(5) . . ?
O5 W2 As2 104.6(4) . . ?
O7 W2 As2 109.1(4) . . ?
O6 W2 As2 104.2(5) . . ?
C51 O5 W2 150.6(11) . . ?
O5 C51 C56 119.0(14) . . ?
O5 C51 C52 119.4(13) . . ?
C56 C51 C52 121.6(13) . . ?
C53 C52 C51 118.2(13) . . ?
C53 C52 C57 121.1(14) . . ?
C51 C52 C57 120.6(13) . . ?
C54 C53 C52 121.2(16) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 119.8(18) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 120.8(17) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 117.5(15) . . ?
C51 C56 C58 128.7(17) . . ?
C55 C56 C58 113.3(17) . . ?
C572 C57 C571 110.0(17) . . ?
C572 C57 C52 115.3(13) . . ?
C571 C57 C52 108.5(17) . . ?
C572 C57 H57 107.6 . . ?
C571 C57 H57 107.6 . . ?
C52 C57 H57 107.6 . . ?
C57 C571 H57A 109.5 . . ?
C57 C571 H57B 109.5 . . ?
H57A C571 H57B 109.5 . . ?
C57 C571 H57C 109.5 . . ?
H57A C571 H57C 109.5 . . ?
H57B C571 H57C 109.5 . . ?
C57 C572 H57D 109.5 . . ?
C57 C572 H57E 109.5 . . ?
H57D C572 H57E 109.5 . . ?
C57 C572 H57F 109.5 . . ?
H57D C572 H57F 109.5 . . ?
H57E C572 H57F 109.5 . . ?
C56 C58 C582 108.5(18) . . ?
C56 C58 C581 114.3(17) . . ?
C582 C58 C581 112(2) . . ?
C56 C58 H58 107.3 . . ?
C582 C58 H58 107.3 . . ?
C581 C58 H58 107.3 . . ?
C58 C581 H58A 109.5 . . ?
C58 C581 H58B 109.5 . . ?
H58A C581 H58B 109.5 . . ?
C58 C581 H58C 109.5 . . ?
H58A C581 H58C 109.5 . . ?
H58B C581 H58C 109.5 . . ?
C58 C582 H58D 109.5 . . ?
C58 C582 H58E 109.5 . . ?
H58D C582 H58E 109.5 . . ?
C58 C582 H58F 109.5 . . ?
H58D C582 H58F 109.5 . . ?
H58E C582 H58F 109.5 . . ?
C61 O6 W2 139.7(9) . . ?
O6 C61 C62 122.1(14) . . ?
O6 C61 C66 117.0(14) . . ?
C62 C61 C66 120.8(13) . . ?
C63 C62 C61 118.4(14) . . ?
C63 C62 C67 122.6(16) . . ?
C61 C62 C67 118.4(15) . . ?
C64 C63 C62 121.7(16) . . ?
C64 C63 H63 119.1 . . ?
C62 C63 H63 119.1 . . ?
C65 C64 C63 118.8(16) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C64 C65 C66 121.8(15) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C65 C66 C61 118.2(14) . . ?
C65 C66 C68 125.0(16) . . ?
C61 C66 C68 116.4(17) . . ?
C62 C67 C671 113.5(15) . . ?
C62 C67 C672 109.4(14) . . ?
C671 C67 C672 110.3(14) . . ?
C62 C67 H67 107.8 . . ?
C671 C67 H67 107.8 . . ?
C672 C67 H67 107.8 . . ?
C67 C671 H67A 109.5 . . ?
C67 C671 H67B 109.5 . . ?
H67A C671 H67B 109.5 . . ?
C67 C671 H67C 109.5 . . ?
H67A C671 H67C 109.5 . . ?
H67B C671 H67C 109.5 . . ?
C67 C672 H67D 109.5 . . ?
C67 C672 H67E 109.5 . . ?
H67D C672 H67E 109.5 . . ?
C67 C672 H67F 109.5 . . ?
H67D C672 H67F 109.5 . . ?
H67E C672 H67F 109.5 . . ?
C681 C68 C66 106.9(18) . . ?
C681 C68 C682 115(2) . . ?
C66 C68 C682 111.0(17) . . ?
C681 C68 H68 107.9 . . ?
C66 C68 H68 107.9 . . ?
C682 C68 H68 107.9 . . ?
C68 C681 H68A 109.5 . . ?
C68 C681 H68B 109.5 . . ?
H68A C681 H68B 109.5 . . ?
C68 C681 H68C 109.5 . . ?
H68A C681 H68C 109.5 . . ?
H68B C681 H68C 109.5 . . ?
C68 C682 H68D 109.5 . . ?
C68 C682 H68E 109.5 . . ?
H68D C682 H68E 109.5 . . ?
C68 C682 H68F 109.5 . . ?
H68D C682 H68F 109.5 . . ?
H68E C682 H68F 109.5 . . ?
C71 O7 W2 144.0(9) . . ?
O7 C71 C76 118.1(14) . . ?
O7 C71 C72 119.9(13) . . ?
C76 C71 C72 121.7(12) . . ?
C73 C72 C71 118.0(13) . . ?
C73 C72 C77 119.8(14) . . ?
C71 C72 C77 122.0(12) . . ?
C74 C73 C72 120.7(17) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C73 C74 C75 120.4(18) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C74 C75 C76 120.2(17) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 118.3(14) . . ?
C71 C76 C78 111.8(16) . . ?
C75 C76 C78 129.4(18) . . ?
C72 C77 C772 111.6(10) . . ?
C72 C77 C771 108.3(10) . . ?
C772 C77 C771 110.8(10) . . ?
C72 C77 H77 108.7 . . ?
C772 C77 H77 108.7 . . ?
C771 C77 H77 108.7 . . ?
C77 C771 H77A 109.5 . . ?
C77 C771 H77B 109.5 . . ?
H77A C771 H77B 109.5 . . ?
C77 C771 H77C 109.5 . . ?
H77A C771 H77C 109.5 . . ?
H77B C771 H77C 109.5 . . ?
C77 C772 H77D 109.5 . . ?
C77 C772 H77E 109.5 . . ?
H77D C772 H77E 109.5 . . ?
C77 C772 H77F 109.5 . . ?
H77D C772 H77F 109.5 . . ?
H77E C772 H77F 109.5 . . ?
C782 C78 C781 105(2) . . ?
C782 C78 C76 112.7(18) . . ?
C781 C78 C76 110.8(18) . . ?
C782 C78 H78 109.3 . . ?
C781 C78 H78 109.3 . . ?
C76 C78 H78 109.3 . . ?
C78 C781 H78A 109.5 . . ?
C78 C781 H78B 109.5 . . ?
H78A C781 H78B 109.5 . . ?
C78 C781 H78C 109.5 . . ?
H78A C781 H78C 109.5 . . ?
H78B C781 H78C 109.5 . . ?
C78 C782 H78D 109.5 . . ?
C78 C782 H78E 109.5 . . ?
H78D C782 H78E 109.5 . . ?
C78 C782 H78F 109.5 . . ?
H78D C782 H78F 109.5 . . ?
H78E C782 H78F 109.5 . . ?
C81 O8 W2 152.1(10) . . ?
O8 C81 C82 119.8(14) . . ?
O8 C81 C86 119.0(14) . . ?
C82 C81 C86 121.0(13) . . ?
C83 C82 C81 118.2(13) . . ?
C83 C82 C87 117.2(14) . . ?
C81 C82 C87 124.5(15) . . ?
C84 C83 C82 122.1(14) . . ?
C84 C83 H83 119.0 . . ?
C82 C83 H83 119.0 . . ?
C83 C84 C85 118.7(14) . . ?
C83 C84 H84 120.6 . . ?
C85 C84 H84 120.6 . . ?
C84 C85 C86 121.9(16) . . ?
C84 C85 H85 119.1 . . ?
C86 C85 H85 119.1 . . ?
C81 C86 C85 117.5(13) . . ?
C81 C86 C88 126.0(15) . . ?
C85 C86 C88 116.5(15) . . ?
C82 C87 C871 111.6(16) . . ?
C82 C87 C872 109.3(15) . . ?
C871 C87 C872 113.5(17) . . ?
C82 C87 H87 107.4 . . ?
C871 C87 H87 107.4 . . ?
C872 C87 H87 107.4 . . ?
C87 C871 H87A 109.5 . . ?
C87 C871 H87B 109.5 . . ?
H87A C871 H87B 109.5 . . ?
C87 C871 H87C 109.5 . . ?
H87A C871 H87C 109.5 . . ?
H87B C871 H87C 109.5 . . ?
C87 C872 H87D 109.5 . . ?
C87 C872 H87E 109.5 . . ?
H87D C872 H87E 109.5 . . ?
C87 C872 H87F 109.5 . . ?
H87D C872 H87F 109.5 . . ?
H87E C872 H87F 109.5 . . ?
C881 C88 C86 112.3(15) . . ?
C881 C88 C882 105.4(15) . . ?
C86 C88 C882 119.7(14) . . ?
C881 C88 H88 106.2 . . ?
C86 C88 H88 106.2 . . ?
C882 C88 H88 106.2 . . ?
C88 C881 H88A 109.5 . . ?
C88 C881 H88B 109.5 . . ?
H88A C881 H88B 109.5 . . ?
C88 C881 H88C 109.5 . . ?
H88A C881 H88C 109.5 . . ?
H88B C881 H88C 109.5 . . ?
C88 C882 H88D 109.5 . . ?
C88 C882 H88E 109.5 . . ?
H88D C882 H88E 109.5 . . ?
C88 C882 H88F 109.5 . . ?
H88D C882 H88F 109.5 . . ?
H88E C882 H88F 109.5 . . ?
C6G O1G C2G 110.9(7) . . ?
O1G C2G C3G 110.3(8) . . ?
O1G C2G H2G1 109.6 . . ?
C3G C2G H2G1 109.6 . . ?
O1G C2G H2G2 109.6 . . ?
C3G C2G H2G2 109.6 . . ?
H2G1 C2G H2G2 108.1 . . ?
O4G C3G C2G 110.3(7) . . ?
O4G C3G H3G1 109.6 . . ?
C2G C3G H3G1 109.6 . . ?
O4G C3G H3G2 109.6 . . ?
C2G C3G H3G2 109.6 . . ?
H3G1 C3G H3G2 108.1 . . ?
C5G O4G C3G 112.3(7) . . ?
O4G C5G C6G 109.9(8) . . ?
O4G C5G H5G1 109.7 . . ?
C6G C5G H5G1 109.7 . . ?
O4G C5G H5G2 109.7 . . ?
C6G C5G H5G2 109.7 . . ?
H5G1 C5G H5G2 108.2 . . ?
O1G C6G C5G 113.5(8) . . ?
O1G C6G H6G1 108.9 . . ?
C5G C6G H6G1 108.9 . . ?
O1G C6G H6G2 108.9 . . ?
C5G C6G H6G2 108.9 . . ?
H6G1 C6G H6G2 107.7 . . ?
C2H O1H C6H 121(2) . . ?
O1H C2H C3H 113(2) . . ?
O1H C2H H2H1 109.0 . . ?
C3H C2H H2H1 109.0 . . ?
O1H C2H H2H2 109.0 . . ?
C3H C2H H2H2 109.0 . . ?
H2H1 C2H H2H2 107.8 . . ?
O4H C3H C2H 114(2) . . ?
O4H C3H H3H1 108.7 . . ?
C2H C3H H3H1 108.7 . . ?
O4H C3H H3H2 108.7 . . ?
C2H C3H H3H2 108.7 . . ?
H3H1 C3H H3H2 107.6 . . ?
C5H O4H C3H 115(3) . . ?
O4H C5H C6H 115(2) . . ?
O4H C5H H5H1 108.5 . . ?
C6H C5H H5H1 108.5 . . ?
O4H C5H H5H2 108.5 . . ?
C6H C5H H5H2 108.5 . . ?
H5H1 C5H H5H2 107.5 . . ?
O1H C6H C5H 115(2) . . ?
O1H C6H H6H1 108.6 . . ?
C5H C6H H6H1 108.6 . . ?
O1H C6H H6H2 108.6 . . ?
C5H C6H H6H2 108.6 . . ?
H6H1 C6H H6H2 107.6 . . ?
C6I O1I C2I 111(3) . . ?
O1I C2I C3I 106(3) . . ?
O1I C2I H2I1 110.5 . . ?
C3I C2I H2I1 110.5 . . ?
O1I C2I H2I2 110.5 . . ?
C3I C2I H2I2 110.5 . . ?
H2I1 C2I H2I2 108.7 . . ?
O4I C3I C2I 113(3) . . ?
O4I C3I H3I1 109.1 . . ?
C2I C3I H3I1 109.1 . . ?
O4I C3I H3I2 109.1 . . ?
C2I C3I H3I2 109.1 . . ?
H3I1 C3I H3I2 107.8 . . ?
C3I O4I C5I 117(3) . . ?
O4I C5I C6I 112(3) . . ?
O4I C5I H5I1 109.2 . . ?
C6I C5I H5I1 109.2 . . ?
O4I C5I H5I2 109.2 . . ?
C6I C5I H5I2 109.2 . . ?
H5I1 C5I H5I2 107.9 . . ?
O1I C6I C5I 118(3) . . ?
O1I C6I H6I1 107.8 . . ?
C5I C6I H6I1 107.8 . . ?
O1I C6I H6I2 107.8 . . ?
C5I C6I H6I2 107.8 . . ?
H6I1 C6I H6I2 107.2 . . ?

_refine_diff_density_max         1.760
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.091


# start Validation Reply Form
_vrf_PLAT215_P8_17003            
;
PROBLEM: Disordered C58       has ADP max/min Ratio .....        4.1 Note  
RESPONSE: This atom is located within the anion disordered over a special 
position. Its equivalent in the non-disordered anion is the one used for 
metric analysis. 
;
_vrf_PLAT220_P8_17003            
;
PROBLEM: Non-Solvent Resd 2   C   Ueq(max)/Ueq(min) Range        6.2 Ratio 
RESPONSE: The whole molecule disorder seen in half of the structure raises 
the Ueq(max)/Ueq(min) range. By inspection it is clear that no carbon atoms 
are misassigned. 
;
# end Validation Reply Form 

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dimethoxyethane/dioxane/pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_X8_17131
_database_code_depnum_ccdc_archive 'CCDC 1570077'
_audit_update_record             
;
2017-08-21 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H120 N2 O6 W'
_chemical_formula_weight         1293.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.4968(9)
_cell_length_b                   19.2772(10)
_cell_length_c                   19.4013(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.713(2)
_cell_angle_gamma                90
_cell_volume                     6883.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9721
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      31.50

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   0.6231
_exptl_transmission_factor_max   0.6965
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.728
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            434854
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.106
_diffrn_reflns_theta_max         36.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             33687
_reflns_number_gt                26646
_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       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker X8 Kappa DUO four-circle diffractometer, Bruker APEX2 CCD. 
 The instrument was purchased with the help of funding from the 
 National Science Foundation (NSF) under Grant Number 
 CHE-0946721.  Please acknowledge this grant in all publications 
 of this structure. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+4.1277P] 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         33687
_refine_ls_number_parameters     788
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.006
_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 0.23967(2) 0.57923(2) 0.23073(2) 0.01166(1) Uani 1 1 d . . . . .
N1 N 0.25322(7) 0.57931(7) 0.14667(7) 0.0174(2) Uani 1 1 d . . . . .
O1 O 0.13428(5) 0.58829(5) 0.23083(5) 0.01359(17) Uani 1 1 d . . . . .
C11 C 0.07468(7) 0.56174(7) 0.19358(7) 0.0137(2) Uani 1 1 d . . . . .
C12 C 0.05042(8) 0.58855(7) 0.12766(8) 0.0168(2) Uani 1 1 d . . . . .
C13 C -0.01056(9) 0.55823(9) 0.09180(8) 0.0214(3) Uani 1 1 d . . . . .
H13 H -0.0270 0.5749 0.0469 0.026 Uiso 1 1 calc R U . . .
C14 C -0.04799(9) 0.50455(9) 0.11967(9) 0.0227(3) Uani 1 1 d . . . . .
H14 H -0.0889 0.4842 0.0939 0.027 Uiso 1 1 calc R U . . .
C15 C -0.02497(8) 0.48089(8) 0.18573(8) 0.0198(3) Uani 1 1 d . . . . .
H15 H -0.0513 0.4449 0.2054 0.024 Uiso 1 1 calc R U . . .
C16 C 0.03618(8) 0.50884(7) 0.22396(7) 0.0151(2) Uani 1 1 d . . . . .
C17 C 0.08737(8) 0.64890(8) 0.09591(8) 0.0189(3) Uani 1 1 d . . . . .
H17 H 0.1271 0.6657 0.1306 0.023 Uiso 1 1 calc R U . . .
C171 C 0.03443(10) 0.70958(9) 0.07896(9) 0.0247(3) Uani 1 1 d . . . . .
H17A H -0.0037 0.6951 0.0432 0.037 Uiso 1 1 calc R U . . .
H17B H 0.0609 0.7491 0.0621 0.037 Uiso 1 1 calc R U . . .
H17C H 0.0124 0.7231 0.1208 0.037 Uiso 1 1 calc R U . . .
C172 C 0.12161(10) 0.62789(10) 0.03061(9) 0.0265(3) Uani 1 1 d . . . . .
H17D H 0.1560 0.5898 0.0415 0.040 Uiso 1 1 calc R U . . .
H17E H 0.1474 0.6677 0.0133 0.040 Uiso 1 1 calc R U . . .
H17F H 0.0835 0.6127 -0.0049 0.040 Uiso 1 1 calc R U . . .
C18 C 0.05839(8) 0.48417(8) 0.29722(8) 0.0170(2) Uani 1 1 d . . . . .
H18 H 0.1024 0.5110 0.3155 0.020 Uiso 1 1 calc R U . . .
C181 C 0.07808(9) 0.40711(8) 0.30060(9) 0.0228(3) Uani 1 1 d . . . . .
H18A H 0.0365 0.3797 0.2807 0.034 Uiso 1 1 calc R U . . .
H18B H 0.0905 0.3935 0.3490 0.034 Uiso 1 1 calc R U . . .
H18C H 0.1198 0.3988 0.2743 0.034 Uiso 1 1 calc R U . . .
C182 C -0.00212(9) 0.50030(10) 0.34323(9) 0.0246(3) Uani 1 1 d . . . . .
H18D H -0.0123 0.5502 0.3418 0.037 Uiso 1 1 calc R U . . .
H18E H 0.0134 0.4863 0.3910 0.037 Uiso 1 1 calc R U . . .
H18F H -0.0461 0.4747 0.3263 0.037 Uiso 1 1 calc R U . . .
O2 O 0.22768(6) 0.48028(5) 0.25250(5) 0.01446(18) Uani 1 1 d . . . . .
C21 C 0.25945(8) 0.42183(7) 0.23053(7) 0.0142(2) Uani 1 1 d . . . . .
C22 C 0.23538(8) 0.39128(7) 0.16648(8) 0.0155(2) Uani 1 1 d . . . . .
C23 C 0.27214(9) 0.33276(8) 0.14614(8) 0.0193(3) Uani 1 1 d . . . . .
H23 H 0.2569 0.3117 0.1029 0.023 Uiso 1 1 calc R U . . .
C24 C 0.33016(9) 0.30460(8) 0.18723(9) 0.0218(3) Uani 1 1 d . . . . .
H24 H 0.3555 0.2657 0.1715 0.026 Uiso 1 1 calc R U . . .
C25 C 0.35103(9) 0.33354(8) 0.25156(8) 0.0197(3) Uani 1 1 d . . . . .
H25 H 0.3902 0.3135 0.2802 0.024 Uiso 1 1 calc R U . . .
C26 C 0.31554(8) 0.39155(7) 0.27492(8) 0.0162(2) Uani 1 1 d . . . . .
C27 C 0.17136(8) 0.41896(8) 0.11967(8) 0.0191(3) Uani 1 1 d . . . . .
H27 H 0.1519 0.4605 0.1426 0.023 Uiso 1 1 calc R U . . .
C271 C 0.11042(9) 0.36483(10) 0.10923(10) 0.0275(3) Uani 1 1 d . . . . .
H27A H 0.1270 0.3252 0.0833 0.041 Uiso 1 1 calc R U . . .
H27B H 0.0677 0.3857 0.0832 0.041 Uiso 1 1 calc R U . . .
H27C H 0.0976 0.3490 0.1545 0.041 Uiso 1 1 calc R U . . .
C272 C 0.19433(10) 0.44169(9) 0.04947(9) 0.0257(3) Uani 1 1 d . . . . .
H27D H 0.2321 0.4773 0.0566 0.039 Uiso 1 1 calc R U . . .
H27E H 0.1522 0.4606 0.0210 0.039 Uiso 1 1 calc R U . . .
H27F H 0.2134 0.4016 0.0260 0.039 Uiso 1 1 calc R U . . .
C28 C 0.33428(9) 0.42091(8) 0.34702(8) 0.0194(3) Uani 1 1 d . . . . .
H28 H 0.3296 0.4725 0.3437 0.023 Uiso 1 1 calc R U . . .
C281 C 0.41167(10) 0.40468(11) 0.37802(10) 0.0295(4) Uani 1 1 d . . . . .
H28A H 0.4162 0.3548 0.3874 0.044 Uiso 1 1 calc R U . . .
H28B H 0.4223 0.4305 0.4213 0.044 Uiso 1 1 calc R U . . .
H28C H 0.4461 0.4182 0.3452 0.044 Uiso 1 1 calc R U . . .
C282 C 0.27914(10) 0.39534(10) 0.39525(9) 0.0249(3) Uani 1 1 d . . . . .
H28D H 0.2300 0.4087 0.3762 0.037 Uiso 1 1 calc R U . . .
H28E H 0.2900 0.4163 0.4411 0.037 Uiso 1 1 calc R U . . .
H28F H 0.2821 0.3447 0.3993 0.037 Uiso 1 1 calc R U . . .
O3 O 0.33767(5) 0.57191(5) 0.27944(5) 0.01409(18) Uani 1 1 d . . . . .
C31 C 0.40152(7) 0.60324(7) 0.26945(7) 0.0140(2) Uani 1 1 d . . . . .
C32 C 0.44306(7) 0.58054(7) 0.21676(7) 0.0153(2) Uani 1 1 d . . . . .
C33 C 0.50607(8) 0.61691(8) 0.20670(8) 0.0182(3) Uani 1 1 d . . . . .
H33 H 0.5339 0.6032 0.1704 0.022 Uiso 1 1 calc R U . . .
C34 C 0.52937(8) 0.67273(8) 0.24837(9) 0.0207(3) Uani 1 1 d . . . . .
H34 H 0.5722 0.6974 0.2401 0.025 Uiso 1 1 calc R U . . .
C35 C 0.48964(8) 0.69208(8) 0.30199(9) 0.0210(3) Uani 1 1 d . . . . .
H35 H 0.5064 0.7293 0.3314 0.025 Uiso 1 1 calc R U . . .
C36 C 0.42575(8) 0.65826(8) 0.31379(8) 0.0170(3) Uani 1 1 d . . . . .
C37 C 0.42297(8) 0.51732(8) 0.17253(8) 0.0181(3) Uani 1 1 d . . . . .
H37 H 0.3766 0.4981 0.1871 0.022 Uiso 1 1 calc R U . . .
C371 C 0.48155(10) 0.46100(9) 0.18477(10) 0.0262(3) Uani 1 1 d . . . . .
H37A H 0.5271 0.4778 0.1691 0.039 Uiso 1 1 calc R U . . .
H37B H 0.4658 0.4192 0.1588 0.039 Uiso 1 1 calc R U . . .
H37C H 0.4891 0.4501 0.2343 0.039 Uiso 1 1 calc R U . . .
C372 C 0.41017(10) 0.53530(10) 0.09539(9) 0.0251(3) Uani 1 1 d . . . . .
H37D H 0.3719 0.5705 0.0883 0.038 Uiso 1 1 calc R U . . .
H37E H 0.3953 0.4935 0.0690 0.038 Uiso 1 1 calc R U . . .
H37F H 0.4552 0.5535 0.0796 0.038 Uiso 1 1 calc R U . . .
C38 C 0.38451(9) 0.67876(9) 0.37443(9) 0.0216(3) Uani 1 1 d . . . . .
H38 H 0.3370 0.6536 0.3693 0.026 Uiso 1 1 calc R U . . .
C381 C 0.36802(12) 0.75607(10) 0.37622(11) 0.0350(4) Uani 1 1 d . . . . .
H38A H 0.4136 0.7821 0.3834 0.053 Uiso 1 1 calc R U . . .
H38B H 0.3383 0.7658 0.4142 0.053 Uiso 1 1 calc R U . . .
H38C H 0.3414 0.7700 0.3322 0.053 Uiso 1 1 calc R U . . .
C382 C 0.42563(11) 0.65549(12) 0.44255(10) 0.0350(4) Uani 1 1 d . . . . .
H38D H 0.4298 0.6048 0.4430 0.052 Uiso 1 1 calc R U . . .
H38E H 0.3992 0.6706 0.4813 0.052 Uiso 1 1 calc R U . . .
H38F H 0.4743 0.6762 0.4471 0.052 Uiso 1 1 calc R U . . .
O4 O 0.24445(6) 0.67759(5) 0.25773(5) 0.01458(18) Uani 1 1 d . . . . .
C41 C 0.21739(8) 0.73614(7) 0.22606(7) 0.0146(2) Uani 1 1 d . . . . .
C42 C 0.25543(8) 0.76999(7) 0.17614(8) 0.0176(3) Uani 1 1 d . . . . .
C43 C 0.22429(9) 0.82921(8) 0.14422(8) 0.0210(3) Uani 1 1 d . . . . .
H43 H 0.2489 0.8522 0.1101 0.025 Uiso 1 1 calc R U . . .
C44 C 0.15879(9) 0.85528(8) 0.16087(8) 0.0211(3) Uani 1 1 d . . . . .
H44 H 0.1379 0.8949 0.1375 0.025 Uiso 1 1 calc R U . . .
C45 C 0.12373(9) 0.82319(8) 0.21196(8) 0.0193(3) Uani 1 1 d . . . . .
H45 H 0.0792 0.8419 0.2242 0.023 Uiso 1 1 calc R U . . .
C46 C 0.15223(8) 0.76411(7) 0.24579(7) 0.0157(2) Uani 1 1 d . . . . .
C47 C 0.32800(9) 0.74453(8) 0.15653(9) 0.0239(3) Uani 1 1 d . . . . .
H47 H 0.3425 0.7032 0.1859 0.029 Uiso 1 1 calc R U . . .
C471 C 0.38679(10) 0.80012(10) 0.17083(12) 0.0354(4) Uani 1 1 d . . . . .
H47A H 0.3748 0.8404 0.1411 0.053 Uiso 1 1 calc R U . . .
H47B H 0.4339 0.7812 0.1610 0.053 Uiso 1 1 calc R U . . .
H47C H 0.3893 0.8142 0.2195 0.053 Uiso 1 1 calc R U . . .
C472 C 0.32323(12) 0.72191(10) 0.08063(10) 0.0332(4) Uani 1 1 d . . . . .
H47D H 0.2873 0.6847 0.0727 0.050 Uiso 1 1 calc R U . . .
H47E H 0.3708 0.7051 0.0698 0.050 Uiso 1 1 calc R U . . .
H47F H 0.3086 0.7615 0.0508 0.050 Uiso 1 1 calc R U . . .
C48 C 0.11428(8) 0.73220(8) 0.30395(8) 0.0175(3) Uani 1 1 d . . . . .
H48 H 0.1383 0.6868 0.3162 0.021 Uiso 1 1 calc R U . . .
C481 C 0.03351(9) 0.71811(9) 0.28381(9) 0.0237(3) Uani 1 1 d . . . . .
H48A H 0.0082 0.7621 0.2732 0.035 Uiso 1 1 calc R U . . .
H48B H 0.0127 0.6953 0.3224 0.035 Uiso 1 1 calc R U . . .
H48C H 0.0279 0.6880 0.2430 0.035 Uiso 1 1 calc R U . . .
C482 C 0.12380(11) 0.77834(9) 0.36824(9) 0.0267(3) Uani 1 1 d . . . . .
H48D H 0.1757 0.7849 0.3824 0.040 Uiso 1 1 calc R U . . .
H48E H 0.1008 0.7562 0.4060 0.040 Uiso 1 1 calc R U . . .
H48F H 0.1010 0.8235 0.3576 0.040 Uiso 1 1 calc R U . . .
N2A N 0.76162(7) 0.58101(7) 0.28662(8) 0.0209(2) Uani 1 1 d D U . . .
C11A C 0.80957(9) 0.58542(8) 0.35499(9) 0.0232(3) Uani 1 1 d D U . . .
H11A H 0.8014 0.5434 0.3825 0.028 Uiso 1 1 calc R U . . .
H11B H 0.8610 0.5851 0.3450 0.028 Uiso 1 1 calc R U . . .
C12A C 0.79706(11) 0.64879(11) 0.39872(11) 0.0354(4) Uani 1 1 d D U . . .
H12A H 0.7452 0.6510 0.4072 0.042 Uiso 1 1 calc R U . . .
H12B H 0.8086 0.6912 0.3731 0.042 Uiso 1 1 calc R U . . .
C13A C 0.84397(11) 0.64662(11) 0.46783(11) 0.0346(4) Uani 1 1 d D U . . .
H13A H 0.8291 0.6852 0.4970 0.041 Uiso 1 1 calc R U . . .
H13B H 0.8339 0.6027 0.4916 0.041 Uiso 1 1 calc R U . . .
C14A C 0.92456(12) 0.65178(13) 0.46329(12) 0.0412(5) Uani 1 1 d D U . . .
H14A H 0.9414 0.6102 0.4407 0.062 Uiso 1 1 calc R U . . .
H14B H 0.9497 0.6557 0.5100 0.062 Uiso 1 1 calc R U . . .
H14C H 0.9350 0.6929 0.4362 0.062 Uiso 1 1 calc R U . . .
C21A C 0.76939(9) 0.64548(8) 0.24301(10) 0.0233(3) Uani 1 1 d D U . . .
H21A H 0.7415 0.6384 0.1973 0.028 Uiso 1 1 calc R U . . .
H21B H 0.7472 0.6851 0.2656 0.028 Uiso 1 1 calc R U . . .
C22A C 0.84681(10) 0.66465(9) 0.23150(10) 0.0286(4) Uani 1 1 d D U . . .
H22A H 0.8725 0.6234 0.2158 0.034 Uiso 1 1 calc R U . . .
H22B H 0.8730 0.6810 0.2755 0.034 Uiso 1 1 calc R U . . .
C23A C 0.84601(12) 0.72195(10) 0.17671(12) 0.0380(5) Uani 1 1 d D U . . .
H23A H 0.8107 0.7581 0.1871 0.046 Uiso 1 1 calc R U . . .
H23B H 0.8946 0.7438 0.1791 0.046 Uiso 1 1 calc R U . . .
C24A C 0.82607(13) 0.69482(14) 0.10411(13) 0.0467(6) Uani 1 1 d D U . . .
H24A H 0.8607 0.6588 0.0937 0.070 Uiso 1 1 calc R U . . .
H24B H 0.8276 0.7329 0.0708 0.070 Uiso 1 1 calc R U . . .
H24C H 0.7770 0.6752 0.1008 0.070 Uiso 1 1 calc R U . . .
C31A C 0.78424(9) 0.51680(8) 0.24902(9) 0.0230(3) Uani 1 1 d D U . . .
H31A H 0.7773 0.4758 0.2784 0.028 Uiso 1 1 calc R U . . .
H31B H 0.8368 0.5203 0.2436 0.028 Uiso 1 1 calc R U . . .
C32A C 0.74358(10) 0.50450(9) 0.17805(10) 0.0271(3) Uani 1 1 d D U . . .
H32A H 0.7590 0.5392 0.1449 0.033 Uiso 1 1 calc R U . . .
H32B H 0.6908 0.5103 0.1809 0.033 Uiso 1 1 calc R U . . .
C33A C 0.75837(10) 0.43193(8) 0.15201(10) 0.0258(3) Uani 1 1 d D U . . .
H33A H 0.7411 0.3973 0.1842 0.031 Uiso 1 1 calc R U . . .
H33B H 0.8114 0.4255 0.1512 0.031 Uiso 1 1 calc R U . . .
C34A C 0.72061(12) 0.41981(10) 0.07967(10) 0.0319(4) Uani 1 1 d D U . . .
H34A H 0.6680 0.4242 0.0807 0.048 Uiso 1 1 calc R U . . .
H34B H 0.7321 0.3731 0.0640 0.048 Uiso 1 1 calc R U . . .
H34C H 0.7374 0.4543 0.0477 0.048 Uiso 1 1 calc R U . . .
C41A C 0.6817(2) 0.5730(2) 0.2965(3) 0.0211(8) Uani 0.739(5) 1 d D U P A 1
H41A H 0.6531 0.5783 0.2509 0.025 Uiso 0.739(5) 1 calc R U P A 1
H41B H 0.6675 0.6112 0.3265 0.025 Uiso 0.739(5) 1 calc R U P A 1
C42A C 0.66132(13) 0.50431(14) 0.32816(15) 0.0237(5) Uani 0.739(5) 1 d D U P A
1
H42A H 0.7002 0.4900 0.3641 0.028 Uiso 0.739(5) 1 calc R U P A 1
H42B H 0.6566 0.4681 0.2918 0.028 Uiso 0.739(5) 1 calc R U P A 1
C43A C 0.58968(13) 0.51100(16) 0.36051(13) 0.0274(6) Uani 0.739(5) 1 d D U P A
1
H43A H 0.5534 0.5335 0.3267 0.033 Uiso 0.739(5) 1 calc R U P A 1
H43B H 0.5715 0.4640 0.3700 0.033 Uiso 0.739(5) 1 calc R U P A 1
C44A C 0.59591(16) 0.5526(2) 0.42732(15) 0.0426(8) Uani 0.739(5) 1 d D U P A 1
H44A H 0.6352 0.5336 0.4594 0.064 Uiso 0.739(5) 1 calc R U P A 1
H44B H 0.5500 0.5498 0.4484 0.064 Uiso 0.739(5) 1 calc R U P A 1
H44C H 0.6065 0.6011 0.4172 0.064 Uiso 0.739(5) 1 calc R U P A 1
C45A C 0.6838(7) 0.5860(6) 0.3078(8) 0.023(2) Uani 0.261(5) 1 d D U P A 2
H45A H 0.6788 0.6308 0.3320 0.028 Uiso 0.261(5) 1 calc R U P A 2
H45B H 0.6496 0.5870 0.2652 0.028 Uiso 0.261(5) 1 calc R U P A 2
C46A C 0.6608(3) 0.5281(4) 0.3542(5) 0.0255(15) Uani 0.261(5) 1 d D U P A 2
H46A H 0.6987 0.5214 0.3934 0.031 Uiso 0.261(5) 1 calc R U P A 2
H46B H 0.6560 0.4843 0.3275 0.031 Uiso 0.261(5) 1 calc R U P A 2
C47A C 0.5884(3) 0.5452(4) 0.3822(4) 0.0232(14) Uani 0.261(5) 1 d D U P A 2
H47G H 0.5913 0.5922 0.4028 0.028 Uiso 0.261(5) 1 calc R U P A 2
H47H H 0.5495 0.5456 0.3433 0.028 Uiso 0.261(5) 1 calc R U P A 2
C48A C 0.5687(4) 0.4937(4) 0.4363(4) 0.0265(15) Uani 0.261(5) 1 d D U P A 2
H48G H 0.5653 0.4471 0.4161 0.040 Uiso 0.261(5) 1 calc R U P A 2
H48H H 0.5218 0.5065 0.4522 0.040 Uiso 0.261(5) 1 calc R U P A 2
H48I H 0.6062 0.4942 0.4757 0.040 Uiso 0.261(5) 1 calc R U P A 2
O1B O 0.63981(7) 0.63903(6) 0.10463(6) 0.0247(2) Uani 1 1 d D . . . .
C2B C 0.62054(11) 0.71026(9) 0.09386(10) 0.0283(3) Uani 1 1 d D . . . .
H2B1 H 0.6565 0.7408 0.1201 0.034 Uiso 1 1 calc R U . . .
H2B2 H 0.5720 0.7196 0.1091 0.034 Uiso 1 1 calc R U . . .
C3B C 0.62023(13) 0.72232(10) 0.01691(10) 0.0343(4) Uani 1 1 d D . . . .
H3B1 H 0.6699 0.7305 0.0037 0.041 Uiso 1 1 calc R U . . .
H3B2 H 0.5886 0.7618 0.0011 0.041 Uiso 1 1 calc R U . . .
C4B C 0.58935(13) 0.65343(11) -0.01156(10) 0.0375(4) Uani 1 1 d D . . . .
H4B1 H 0.5356 0.6531 -0.0143 0.045 Uiso 1 1 calc R U . . .
H4B2 H 0.6048 0.6437 -0.0580 0.045 Uiso 1 1 calc R U . . .
C5B C 0.62182(10) 0.60179(10) 0.04120(9) 0.0276(3) Uani 1 1 d D . . . .
H5B1 H 0.5864 0.5645 0.0481 0.033 Uiso 1 1 calc R U . . .
H5B2 H 0.6660 0.5805 0.0253 0.033 Uiso 1 1 calc R U . . .
O1C O 0.78882(8) 0.46696(7) 0.48011(7) 0.0321(3) Uani 1 1 d D . . . .
C2C C 0.74351(11) 0.42699(10) 0.52045(10) 0.0320(4) Uani 1 1 d D . . . .
H2C1 H 0.7021 0.4073 0.4905 0.038 Uiso 1 1 calc R U . . .
H2C2 H 0.7242 0.4564 0.5563 0.038 Uiso 1 1 calc R U . . .
C3C C 0.79060(13) 0.36924(16) 0.55412(16) 0.0597(8) Uani 1 1 d D . . . .
H3C1 H 0.7854 0.3666 0.6043 0.072 Uiso 1 1 calc R U . . .
H3C2 H 0.7769 0.3239 0.5327 0.072 Uiso 1 1 calc R U . . .
C4C C 0.86722(11) 0.38822(11) 0.54181(11) 0.0334(4) Uani 1 1 d D . . . .
H4C1 H 0.8861 0.3568 0.5074 0.040 Uiso 1 1 calc R U . . .
H4C2 H 0.8999 0.3862 0.5854 0.040 Uiso 1 1 calc R U . . .
C5C C 0.86026(11) 0.46177(11) 0.51445(11) 0.0336(4) Uani 1 1 d D . . . .
H5C1 H 0.8672 0.4956 0.5530 0.040 Uiso 1 1 calc R U . . .
H5C2 H 0.8970 0.4709 0.4817 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 N1 1.6747(13) . ?
W1 O1 1.9574(10) . ?
W1 O3 1.9640(10) . ?
W1 O4 1.9667(10) . ?
W1 O2 1.9709(10) . ?
O1 C11 1.3568(16) . ?
C11 C16 1.406(2) . ?
C11 C12 1.411(2) . ?
C12 C13 1.394(2) . ?
C12 C17 1.511(2) . ?
C13 C14 1.385(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(2) . ?
C15 H15 0.9500 . ?
C16 C18 1.516(2) . ?
C17 C172 1.526(2) . ?
C17 C171 1.540(2) . ?
C17 H17 1.0000 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C18 C181 1.529(2) . ?
C18 C182 1.531(2) . ?
C18 H18 1.0000 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
O2 C21 1.3588(17) . ?
C21 C22 1.407(2) . ?
C21 C26 1.408(2) . ?
C22 C23 1.394(2) . ?
C22 C27 1.516(2) . ?
C23 C24 1.383(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(2) . ?
C25 H25 0.9500 . ?
C26 C28 1.517(2) . ?
C27 C272 1.531(2) . ?
C27 C271 1.535(2) . ?
C27 H27 1.0000 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C28 C281 1.529(2) . ?
C28 C282 1.533(2) . ?
C28 H28 1.0000 . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
O3 C31 1.3574(17) . ?
C31 C32 1.408(2) . ?
C31 C36 1.410(2) . ?
C32 C33 1.390(2) . ?
C32 C37 1.515(2) . ?
C33 C34 1.388(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(2) . ?
C35 H35 0.9500 . ?
C36 C38 1.517(2) . ?
C37 C372 1.532(2) . ?
C37 C371 1.535(2) . ?
C37 H37 1.0000 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C38 C381 1.522(2) . ?
C38 C382 1.525(3) . ?
C38 H38 1.0000 . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
O4 C41 1.3568(17) . ?
C41 C46 1.408(2) . ?
C41 C42 1.412(2) . ?
C42 C43 1.396(2) . ?
C42 C47 1.513(2) . ?
C43 C44 1.379(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(2) . ?
C45 H45 0.9500 . ?
C46 C48 1.517(2) . ?
C47 C472 1.530(3) . ?
C47 C471 1.532(3) . ?
C47 H47 1.0000 . ?
C471 H47A 0.9800 . ?
C471 H47B 0.9800 . ?
C471 H47C 0.9800 . ?
C472 H47D 0.9800 . ?
C472 H47E 0.9800 . ?
C472 H47F 0.9800 . ?
C48 C482 1.528(2) . ?
C48 C481 1.531(2) . ?
C48 H48 1.0000 . ?
C481 H48A 0.9800 . ?
C481 H48B 0.9800 . ?
C481 H48C 0.9800 . ?
C482 H48D 0.9800 . ?
C482 H48E 0.9800 . ?
C482 H48F 0.9800 . ?
N2A C31A 1.517(2) . ?
N2A C41A 1.518(4) . ?
N2A C21A 1.518(2) . ?
N2A C11A 1.523(2) . ?
N2A C45A 1.540(10) . ?
C11A C12A 1.518(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.523(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.505(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C21A C22A 1.517(2) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.532(3) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.513(3) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C31A C32A 1.520(2) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.521(2) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.522(3) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C41A C42A 1.524(5) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A C43A 1.527(3) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A C44A 1.518(4) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A C46A 1.520(11) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A C47A 1.531(8) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A C48A 1.516(8) . ?
C47A H47G 0.9900 . ?
C47A H47H 0.9900 . ?
C48A H48G 0.9800 . ?
C48A H48H 0.9800 . ?
C48A H48I 0.9800 . ?
O1B C2B 1.429(2) . ?
O1B C5B 1.435(2) . ?
C2B C3B 1.510(3) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.527(3) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.509(3) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
O1C C5C 1.423(2) . ?
O1C C2C 1.428(2) . ?
C2C C3C 1.520(3) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C3C C4C 1.506(3) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C C5C 1.515(3) . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5C H5C1 0.9900 . ?
C5C H5C2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 O1 104.27(5) . . ?
N1 W1 O3 104.37(5) . . ?
O1 W1 O3 151.34(4) . . ?
N1 W1 O4 104.56(5) . . ?
O1 W1 O4 86.10(4) . . ?
O3 W1 O4 85.78(4) . . ?
N1 W1 O2 103.92(5) . . ?
O1 W1 O2 87.30(4) . . ?
O3 W1 O2 86.88(4) . . ?
O4 W1 O2 151.52(4) . . ?
C11 O1 W1 136.25(9) . . ?
O1 C11 C16 117.96(12) . . ?
O1 C11 C12 120.85(13) . . ?
C16 C11 C12 121.13(13) . . ?
C13 C12 C11 117.87(13) . . ?
C13 C12 C17 119.73(13) . . ?
C11 C12 C17 122.39(13) . . ?
C14 C13 C12 122.00(14) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 119.16(14) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 121.43(14) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 118.30(13) . . ?
C15 C16 C18 120.39(13) . . ?
C11 C16 C18 121.27(12) . . ?
C12 C17 C172 112.08(13) . . ?
C12 C17 C171 111.59(13) . . ?
C172 C17 C171 109.39(13) . . ?
C12 C17 H17 107.9 . . ?
C172 C17 H17 107.9 . . ?
C171 C17 H17 107.9 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17 C172 H17D 109.5 . . ?
C17 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C17 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C16 C18 C181 112.71(13) . . ?
C16 C18 C182 109.71(12) . . ?
C181 C18 C182 110.92(13) . . ?
C16 C18 H18 107.8 . . ?
C181 C18 H18 107.8 . . ?
C182 C18 H18 107.8 . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C21 O2 W1 132.37(9) . . ?
O2 C21 C22 121.04(12) . . ?
O2 C21 C26 117.86(12) . . ?
C22 C21 C26 121.06(13) . . ?
C23 C22 C21 117.93(13) . . ?
C23 C22 C27 119.29(13) . . ?
C21 C22 C27 122.77(13) . . ?
C24 C23 C22 121.79(14) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 119.46(14) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 121.14(14) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 118.41(14) . . ?
C25 C26 C28 121.80(13) . . ?
C21 C26 C28 119.76(13) . . ?
C22 C27 C272 111.37(13) . . ?
C22 C27 C271 111.07(13) . . ?
C272 C27 C271 110.03(13) . . ?
C22 C27 H27 108.1 . . ?
C272 C27 H27 108.1 . . ?
C271 C27 H27 108.1 . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C27 C272 H27D 109.5 . . ?
C27 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C27 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C26 C28 C281 113.93(14) . . ?
C26 C28 C282 109.76(13) . . ?
C281 C28 C282 110.36(13) . . ?
C26 C28 H28 107.5 . . ?
C281 C28 H28 107.5 . . ?
C282 C28 H28 107.5 . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C31 O3 W1 132.35(9) . . ?
O3 C31 C32 120.71(12) . . ?
O3 C31 C36 118.40(13) . . ?
C32 C31 C36 120.88(13) . . ?
C33 C32 C31 118.08(13) . . ?
C33 C32 C37 119.20(13) . . ?
C31 C32 C37 122.70(12) . . ?
C34 C33 C32 121.68(14) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 119.31(14) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 121.46(14) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 118.46(14) . . ?
C35 C36 C38 120.51(13) . . ?
C31 C36 C38 121.01(13) . . ?
C32 C37 C372 112.13(13) . . ?
C32 C37 C371 110.58(13) . . ?
C372 C37 C371 110.44(13) . . ?
C32 C37 H37 107.8 . . ?
C372 C37 H37 107.8 . . ?
C371 C37 H37 107.8 . . ?
C37 C371 H37A 109.5 . . ?
C37 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C37 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C37 C372 H37D 109.5 . . ?
C37 C372 H37E 109.5 . . ?
H37D C372 H37E 109.5 . . ?
C37 C372 H37F 109.5 . . ?
H37D C372 H37F 109.5 . . ?
H37E C372 H37F 109.5 . . ?
C36 C38 C381 112.96(15) . . ?
C36 C38 C382 110.46(14) . . ?
C381 C38 C382 110.60(15) . . ?
C36 C38 H38 107.5 . . ?
C381 C38 H38 107.5 . . ?
C382 C38 H38 107.5 . . ?
C38 C381 H38A 109.5 . . ?
C38 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C38 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C41 O4 W1 132.58(9) . . ?
O4 C41 C46 118.86(13) . . ?
O4 C41 C42 120.56(13) . . ?
C46 C41 C42 120.53(13) . . ?
C43 C42 C41 118.06(14) . . ?
C43 C42 C47 119.41(14) . . ?
C41 C42 C47 122.52(13) . . ?
C44 C43 C42 121.83(15) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 119.35(14) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C46 121.42(14) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C41 118.66(14) . . ?
C45 C46 C48 120.06(13) . . ?
C41 C46 C48 121.26(13) . . ?
C42 C47 C472 111.52(15) . . ?
C42 C47 C471 111.04(14) . . ?
C472 C47 C471 110.20(15) . . ?
C42 C47 H47 108.0 . . ?
C472 C47 H47 108.0 . . ?
C471 C47 H47 108.0 . . ?
C47 C471 H47A 109.5 . . ?
C47 C471 H47B 109.5 . . ?
H47A C471 H47B 109.5 . . ?
C47 C471 H47C 109.5 . . ?
H47A C471 H47C 109.5 . . ?
H47B C471 H47C 109.5 . . ?
C47 C472 H47D 109.5 . . ?
C47 C472 H47E 109.5 . . ?
H47D C472 H47E 109.5 . . ?
C47 C472 H47F 109.5 . . ?
H47D C472 H47F 109.5 . . ?
H47E C472 H47F 109.5 . . ?
C46 C48 C482 110.29(12) . . ?
C46 C48 C481 113.22(13) . . ?
C482 C48 C481 109.99(13) . . ?
C46 C48 H48 107.7 . . ?
C482 C48 H48 107.7 . . ?
C481 C48 H48 107.7 . . ?
C48 C481 H48A 109.5 . . ?
C48 C481 H48B 109.5 . . ?
H48A C481 H48B 109.5 . . ?
C48 C481 H48C 109.5 . . ?
H48A C481 H48C 109.5 . . ?
H48B C481 H48C 109.5 . . ?
C48 C482 H48D 109.5 . . ?
C48 C482 H48E 109.5 . . ?
H48D C482 H48E 109.5 . . ?
C48 C482 H48F 109.5 . . ?
H48D C482 H48F 109.5 . . ?
H48E C482 H48F 109.5 . . ?
C31A N2A C41A 107.27(19) . . ?
C31A N2A C21A 110.73(13) . . ?
C41A N2A C21A 107.5(2) . . ?
C31A N2A C11A 107.45(12) . . ?
C41A N2A C11A 112.7(2) . . ?
C21A N2A C11A 111.13(13) . . ?
C31A N2A C45A 119.3(5) . . ?
C21A N2A C45A 103.9(5) . . ?
C11A N2A C45A 104.1(6) . . ?
C12A C11A N2A 115.07(14) . . ?
C12A C11A H11A 108.5 . . ?
N2A C11A H11A 108.5 . . ?
C12A C11A H11B 108.5 . . ?
N2A C11A H11B 108.5 . . ?
H11A C11A H11B 107.5 . . ?
C11A C12A C13A 111.39(16) . . ?
C11A C12A H12A 109.4 . . ?
C13A C12A H12A 109.4 . . ?
C11A C12A H12B 109.4 . . ?
C13A C12A H12B 109.4 . . ?
H12A C12A H12B 108.0 . . ?
C14A C13A C12A 115.30(18) . . ?
C14A C13A H13A 108.4 . . ?
C12A C13A H13A 108.4 . . ?
C14A C13A H13B 108.4 . . ?
C12A C13A H13B 108.4 . . ?
H13A C13A H13B 107.5 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C22A C21A N2A 115.13(13) . . ?
C22A C21A H21A 108.5 . . ?
N2A C21A H21A 108.5 . . ?
C22A C21A H21B 108.5 . . ?
N2A C21A H21B 108.5 . . ?
H21A C21A H21B 107.5 . . ?
C21A C22A C23A 109.50(15) . . ?
C21A C22A H22A 109.8 . . ?
C23A C22A H22A 109.8 . . ?
C21A C22A H22B 109.8 . . ?
C23A C22A H22B 109.8 . . ?
H22A C22A H22B 108.2 . . ?
C24A C23A C22A 112.41(18) . . ?
C24A C23A H23A 109.1 . . ?
C22A C23A H23A 109.1 . . ?
C24A C23A H23B 109.1 . . ?
C22A C23A H23B 109.1 . . ?
H23A C23A H23B 107.9 . . ?
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 . . ?
N2A C31A C32A 115.32(13) . . ?
N2A C31A H31A 108.4 . . ?
C32A C31A H31A 108.4 . . ?
N2A C31A H31B 108.4 . . ?
C32A C31A H31B 108.4 . . ?
H31A C31A H31B 107.5 . . ?
C31A C32A C33A 110.80(14) . . ?
C31A C32A H32A 109.5 . . ?
C33A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C33A C32A H32B 109.5 . . ?
H32A C32A H32B 108.1 . . ?
C32A C33A C34A 111.48(15) . . ?
C32A C33A H33A 109.3 . . ?
C34A C33A H33A 109.3 . . ?
C32A C33A H33B 109.3 . . ?
C34A C33A H33B 109.3 . . ?
H33A C33A H33B 108.0 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
N2A C41A C42A 115.0(3) . . ?
N2A C41A H41A 108.5 . . ?
C42A C41A H41A 108.5 . . ?
N2A C41A H41B 108.5 . . ?
C42A C41A H41B 108.5 . . ?
H41A C41A H41B 107.5 . . ?
C41A C42A C43A 110.6(3) . . ?
C41A C42A H42A 109.5 . . ?
C43A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C43A C42A H42B 109.5 . . ?
H42A C42A H42B 108.1 . . ?
C44A C43A C42A 113.6(2) . . ?
C44A C43A H43A 108.8 . . ?
C42A C43A H43A 108.8 . . ?
C44A C43A H43B 108.8 . . ?
C42A C43A H43B 108.8 . . ?
H43A C43A H43B 107.7 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C46A C45A N2A 115.8(9) . . ?
C46A C45A H45A 108.3 . . ?
N2A C45A H45A 108.3 . . ?
C46A C45A H45B 108.3 . . ?
N2A C45A H45B 108.3 . . ?
H45A C45A H45B 107.4 . . ?
C45A C46A C47A 110.9(6) . . ?
C45A C46A H46A 109.5 . . ?
C47A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
C47A C46A H46B 109.5 . . ?
H46A C46A H46B 108.0 . . ?
C48A C47A C46A 112.6(5) . . ?
C48A C47A H47G 109.1 . . ?
C46A C47A H47G 109.1 . . ?
C48A C47A H47H 109.1 . . ?
C46A C47A H47H 109.1 . . ?
H47G C47A H47H 107.8 . . ?
C47A C48A H48G 109.5 . . ?
C47A C48A H48H 109.5 . . ?
H48G C48A H48H 109.5 . . ?
C47A C48A H48I 109.5 . . ?
H48G C48A H48I 109.5 . . ?
H48H C48A H48I 109.5 . . ?
C2B O1B C5B 108.80(14) . . ?
O1B C2B C3B 105.59(14) . . ?
O1B C2B H2B1 110.6 . . ?
C3B C2B H2B1 110.6 . . ?
O1B C2B H2B2 110.6 . . ?
C3B C2B H2B2 110.6 . . ?
H2B1 C2B H2B2 108.8 . . ?
C2B C3B C4B 100.84(16) . . ?
C2B C3B H3B1 111.6 . . ?
C4B C3B H3B1 111.6 . . ?
C2B C3B H3B2 111.6 . . ?
C4B C3B H3B2 111.6 . . ?
H3B1 C3B H3B2 109.4 . . ?
C5B C4B C3B 102.65(16) . . ?
C5B C4B H4B1 111.2 . . ?
C3B C4B H4B1 111.2 . . ?
C5B C4B H4B2 111.2 . . ?
C3B C4B H4B2 111.2 . . ?
H4B1 C4B H4B2 109.1 . . ?
O1B C5B C4B 107.12(15) . . ?
O1B C5B H5B1 110.3 . . ?
C4B C5B H5B1 110.3 . . ?
O1B C5B H5B2 110.3 . . ?
C4B C5B H5B2 110.3 . . ?
H5B1 C5B H5B2 108.5 . . ?
C5C O1C C2C 105.89(14) . . ?
O1C C2C C3C 106.75(17) . . ?
O1C C2C H2C1 110.4 . . ?
C3C C2C H2C1 110.4 . . ?
O1C C2C H2C2 110.4 . . ?
C3C C2C H2C2 110.4 . . ?
H2C1 C2C H2C2 108.6 . . ?
C4C C3C C2C 105.19(18) . . ?
C4C C3C H3C1 110.7 . . ?
C2C C3C H3C1 110.7 . . ?
C4C C3C H3C2 110.7 . . ?
C2C C3C H3C2 110.7 . . ?
H3C1 C3C H3C2 108.8 . . ?
C3C C4C C5C 103.57(18) . . ?
C3C C4C H4C1 111.0 . . ?
C5C C4C H4C1 111.0 . . ?
C3C C4C H4C2 111.0 . . ?
C5C C4C H4C2 111.0 . . ?
H4C1 C4C H4C2 109.0 . . ?
O1C C5C C4C 105.81(15) . . ?
O1C C5C H5C1 110.6 . . ?
C4C C5C H5C1 110.6 . . ?
O1C C5C H5C2 110.6 . . ?
C4C C5C H5C2 110.6 . . ?
H5C1 C5C H5C2 108.7 . . ?

_refine_diff_density_max         3.249
_refine_diff_density_min         -2.354
_refine_diff_density_rms         0.097


# start Validation Reply Form
_vrf_PLAT410_X8_17131            
;
PROBLEM: Short Intra H...H Contact   H12A   ..  H45A    .       1.85 Ang.  
RESPONSE: This is between an arm of the minor part of a partially disordered 
tetra-n-butylammonium cation and an arm without modelled disorder. There is 
not enough residual electron density around the non-disordered arms to merit 
modelling the entire cation as a two part disorder. 
;
_vrf_PLAT971_X8_17131            
;
PROBLEM: Check Calcd Residual Density  0.65A From      W1       2.93 eA-3  
RESPONSE: This residual density is located quite near the tungsten center. 
It is not located in a chemically sensible location to merit modelling of a 
disorder in the anion, and is small compared to tungsten's 74 electrons. 
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_X8_17069
_database_code_depnum_ccdc_archive 'CCDC 1570078'
_audit_update_record             
;
2017-08-21 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H98 Na O10 P W'
_chemical_formula_weight         1217.19

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'
Na Na 0.0362 0.0249 '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'
P P 0.1023 0.0942 '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                   22.136(15)
_cell_length_b                   13.925(10)
_cell_length_c                   22.594(15)
_cell_angle_alpha                90
_cell_angle_beta                 106.996(10)
_cell_angle_gamma                90
_cell_volume                     6660(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9566
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.08

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             2552
_exptl_transmission_factor_min   0.4332
_exptl_transmission_factor_max   0.5279
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.814
_shelx_estimated_absorpt_T_min   0.612
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            624949
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.133
_diffrn_reflns_theta_max         30.508
_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             20299
_reflns_number_gt                15925
_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       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker X8 Kappa DUO four-circle diffractometer, Bruker APEX2 CCD. 
 The instrument was purchased with the help of funding from the 
 National Science Foundation (NSF) under Grant Number 
 CHE-0946721.  Please acknowledge this grant in all publications 
 of this structure. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+4.7006P] 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         20299
_refine_ls_number_parameters     954
_refine_ls_number_restraints     3075
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 0.21884(2) 0.70626(2) 0.45005(2) 0.03342(3) Uani 1 1 d . U . . .
P1 P 0.22376(3) 0.61769(5) 0.52877(3) 0.05178(15) Uani 1 1 d . U . . .
O1 O 0.21727(7) 0.61202(11) 0.38539(7) 0.0449(3) Uani 1 1 d . U . . .
C11 C 0.23333(11) 0.52079(18) 0.37429(11) 0.0492(5) Uani 1 1 d . U . . .
C12 C 0.19682(13) 0.44093(19) 0.38179(13) 0.0573(6) Uani 1 1 d D U . . .
C13 C 0.21593(19) 0.3499(2) 0.36835(17) 0.0833(10) Uani 1 1 d . U . . .
H13 H 0.1921 0.2952 0.3732 0.100 Uiso 1 1 calc R U . . .
C14 C 0.2685(2) 0.3376(3) 0.3482(2) 0.1073(14) Uani 1 1 d . U . . .
H14 H 0.2813 0.2748 0.3404 0.129 Uiso 1 1 calc R U . . .
C15 C 0.3023(2) 0.4161(3) 0.3394(2) 0.0975(12) Uani 1 1 d . U . . .
H15 H 0.3383 0.4068 0.3251 0.117 Uiso 1 1 calc R U . . .
C16 C 0.28546(14) 0.5090(2) 0.35081(14) 0.0672(7) Uani 1 1 d D U . . .
C17 C 0.13700(13) 0.4504(2) 0.40123(15) 0.0655(7) Uani 1 1 d D U . . .
H17 H 0.1323 0.5197 0.4107 0.079 Uiso 1 1 calc R U . A 1
C171 C 0.1416(5) 0.3921(6) 0.4614(5) 0.0752(17) Uani 0.82(3) 1 d D U P B 1
H17A H 0.1028 0.4011 0.4733 0.113 Uiso 0.82(3) 1 calc R U P B 1
H17B H 0.1779 0.4149 0.4948 0.113 Uiso 0.82(3) 1 calc R U P B 1
H17C H 0.1470 0.3238 0.4539 0.113 Uiso 0.82(3) 1 calc R U P B 1
C172 C 0.0776(3) 0.4207(6) 0.3515(7) 0.098(3) Uani 0.82(3) 1 d D U P B 1
H17D H 0.0729 0.4601 0.3144 0.146 Uiso 0.82(3) 1 calc R U P B 1
H17E H 0.0408 0.4300 0.3667 0.146 Uiso 0.82(3) 1 calc R U P B 1
H17F H 0.0807 0.3529 0.3411 0.146 Uiso 0.82(3) 1 calc R U P B 1
C173 C 0.122(2) 0.395(3) 0.442(2) 0.081(7) Uani 0.18(3) 1 d D U P B 2
H17G H 0.1073 0.3330 0.4224 0.121 Uiso 0.18(3) 1 calc R U P B 2
H17H H 0.0892 0.4254 0.4558 0.121 Uiso 0.18(3) 1 calc R U P B 2
H17I H 0.1599 0.3848 0.4771 0.121 Uiso 0.18(3) 1 calc R U P B 2
C174 C 0.0828(12) 0.428(3) 0.325(2) 0.103(9) Uani 0.18(3) 1 d D U P B 2
H17J H 0.0849 0.3605 0.3138 0.154 Uiso 0.18(3) 1 calc R U P B 2
H17K H 0.0947 0.4684 0.2942 0.154 Uiso 0.18(3) 1 calc R U P B 2
H17L H 0.0397 0.4441 0.3246 0.154 Uiso 0.18(3) 1 calc R U P B 2
C18 C 0.31939(15) 0.5964(3) 0.33574(16) 0.0753(9) Uani 1 1 d D U . . .
H18 H 0.3216 0.6460 0.3683 0.090 Uiso 1 1 calc R U . C 1
C181 C 0.2825(6) 0.6372(10) 0.2749(5) 0.100(3) Uani 0.55(2) 1 d D U P D 1
H18G H 0.2774 0.5883 0.2427 0.150 Uiso 0.55(2) 1 calc R U P D 1
H18H H 0.3050 0.6926 0.2650 0.150 Uiso 0.55(2) 1 calc R U P D 1
H18I H 0.2409 0.6576 0.2771 0.150 Uiso 0.55(2) 1 calc R U P D 1
C182 C 0.3889(5) 0.5736(8) 0.3350(10) 0.122(5) Uani 0.55(2) 1 d D U P D 1
H18J H 0.4123 0.5438 0.3743 0.183 Uiso 0.55(2) 1 calc R U P D 1
H18K H 0.4100 0.6333 0.3293 0.183 Uiso 0.55(2) 1 calc R U P D 1
H18L H 0.3877 0.5294 0.3009 0.183 Uiso 0.55(2) 1 calc R U P D 1
C183 C 0.3070(10) 0.6078(12) 0.2643(5) 0.106(4) Uani 0.45(2) 1 d D U P D 2
H18A H 0.3242 0.5522 0.2482 0.159 Uiso 0.45(2) 1 calc R U P D 2
H18B H 0.3276 0.6665 0.2559 0.159 Uiso 0.45(2) 1 calc R U P D 2
H18C H 0.2614 0.6120 0.2441 0.159 Uiso 0.45(2) 1 calc R U P D 2
C184 C 0.3891(6) 0.5960(15) 0.3690(8) 0.120(5) Uani 0.45(2) 1 d D U P D 2
H18D H 0.3955 0.6016 0.4137 0.181 Uiso 0.45(2) 1 calc R U P D 2
H18E H 0.4093 0.6503 0.3548 0.181 Uiso 0.45(2) 1 calc R U P D 2
H18F H 0.4077 0.5358 0.3603 0.181 Uiso 0.45(2) 1 calc R U P D 2
O2 O 0.12978(6) 0.73060(12) 0.40933(7) 0.0419(3) Uani 1 1 d . U . . .
C21 C 0.07060(9) 0.69583(16) 0.38421(10) 0.0413(5) Uani 1 1 d . U . . .
C22 C 0.03040(11) 0.67997(19) 0.42154(12) 0.0511(6) Uani 1 1 d D U . . .
C23 C -0.03060(13) 0.6451(3) 0.39241(16) 0.0797(10) Uani 1 1 d . U . . .
H23 H -0.0582 0.6321 0.4167 0.096 Uiso 1 1 calc R U . . .
C24 C -0.05149(15) 0.6294(3) 0.32929(18) 0.1000(13) Uani 1 1 d . U . . .
H24 H -0.0930 0.6057 0.3108 0.120 Uiso 1 1 calc R U . . .
C25 C -0.01212(14) 0.6481(3) 0.29297(15) 0.0846(10) Uani 1 1 d . U . . .
H25 H -0.0274 0.6385 0.2495 0.102 Uiso 1 1 calc R U . . .
C26 C 0.04964(11) 0.6810(2) 0.31893(12) 0.0554(6) Uani 1 1 d D U . . .
C27 C 0.05126(12) 0.70114(18) 0.49073(12) 0.0516(6) Uani 1 1 d D U . . .
H27 H 0.0940 0.7313 0.5003 0.062 Uiso 1 1 calc R U . E 1
C271 C 0.0600(13) 0.602(2) 0.5280(9) 0.075(5) Uani 0.54(9) 1 d D U P F 1
H27A H 0.0804 0.6140 0.5721 0.113 Uiso 0.54(9) 1 calc R U P F 1
H27B H 0.0863 0.5583 0.5120 0.113 Uiso 0.54(9) 1 calc R U P F 1
H27C H 0.0185 0.5723 0.5228 0.113 Uiso 0.54(9) 1 calc R U P F 1
C272 C 0.0109(16) 0.7682(17) 0.5134(11) 0.067(3) Uani 0.54(9) 1 d D U P F 1
H27D H 0.0089 0.8302 0.4924 0.101 Uiso 0.54(9) 1 calc R U P F 1
H27E H 0.0289 0.7774 0.5581 0.101 Uiso 0.54(9) 1 calc R U P F 1
H27F H -0.0317 0.7414 0.5048 0.101 Uiso 0.54(9) 1 calc R U P F 1
C273 C 0.0573(11) 0.6137(19) 0.5293(10) 0.058(4) Uani 0.46(9) 1 d D U P F 2
H27G H 0.0155 0.5856 0.5237 0.087 Uiso 0.46(9) 1 calc R U P F 2
H27H H 0.0762 0.6307 0.5729 0.087 Uiso 0.46(9) 1 calc R U P F 2
H27I H 0.0844 0.5671 0.5168 0.087 Uiso 0.46(9) 1 calc R U P F 2
C274 C 0.0004(19) 0.773(2) 0.5050(15) 0.073(5) Uani 0.46(9) 1 d D U P F 2
H27J H -0.0390 0.7385 0.5015 0.109 Uiso 0.46(9) 1 calc R U P F 2
H27K H -0.0079 0.8263 0.4752 0.109 Uiso 0.46(9) 1 calc R U P F 2
H27L H 0.0171 0.7989 0.5470 0.109 Uiso 0.46(9) 1 calc R U P F 2
C28 C 0.09242(14) 0.7048(3) 0.27859(12) 0.0680(8) Uani 1 1 d D U . . .
H28 H 0.1363 0.7113 0.3070 0.082 Uiso 1 1 calc R U . G 1
C281 C 0.0709(12) 0.8102(9) 0.2500(11) 0.112(5) Uani 0.57(4) 1 d D U P H 1
H28A H 0.0944 0.8271 0.2209 0.167 Uiso 0.57(4) 1 calc R U P H 1
H28B H 0.0796 0.8575 0.2835 0.167 Uiso 0.57(4) 1 calc R U P H 1
H28C H 0.0255 0.8097 0.2283 0.167 Uiso 0.57(4) 1 calc R U P H 1
C282 C 0.0956(11) 0.6397(13) 0.2298(8) 0.106(4) Uani 0.57(4) 1 d D U P H 1
H28D H 0.1131 0.5782 0.2479 0.158 Uiso 0.57(4) 1 calc R U P H 1
H28E H 0.1227 0.6673 0.2068 0.158 Uiso 0.57(4) 1 calc R U P H 1
H28F H 0.0530 0.6296 0.2017 0.158 Uiso 0.57(4) 1 calc R U P H 1
C283 C 0.0979(18) 0.8030(14) 0.2659(12) 0.110(6) Uani 0.43(4) 1 d D U P H 2
H28G H 0.0559 0.8295 0.2458 0.164 Uiso 0.43(4) 1 calc R U P H 2
H28H H 0.1246 0.8103 0.2384 0.164 Uiso 0.43(4) 1 calc R U P H 2
H28I H 0.1170 0.8374 0.3047 0.164 Uiso 0.43(4) 1 calc R U P H 2
C284 C 0.0727(14) 0.6333(15) 0.2193(8) 0.093(4) Uani 0.43(4) 1 d D U P H 2
H28J H 0.0320 0.6534 0.1912 0.140 Uiso 0.43(4) 1 calc R U P H 2
H28K H 0.0693 0.5675 0.2334 0.140 Uiso 0.43(4) 1 calc R U P H 2
H28L H 0.1051 0.6357 0.1976 0.140 Uiso 0.43(4) 1 calc R U P H 2
O3 O 0.22035(6) 0.83953(10) 0.48279(6) 0.0366(3) Uani 1 1 d . U . . .
C31 C 0.19139(9) 0.88713(15) 0.51946(10) 0.0391(4) Uani 1 1 d . U . . .
C32 C 0.21649(11) 0.88374(19) 0.58463(11) 0.0488(5) Uani 1 1 d D U . . .
C33 C 0.18450(14) 0.9326(2) 0.62038(14) 0.0644(7) Uani 1 1 d . U . . .
H33 H 0.2004 0.9296 0.6642 0.077 Uiso 1 1 calc R U . . .
C34 C 0.13031(15) 0.9853(2) 0.59393(16) 0.0729(8) Uani 1 1 d . U . . .
H34 H 0.1088 1.0164 0.6192 0.087 Uiso 1 1 calc R U . . .
C35 C 0.10804(13) 0.9919(2) 0.53043(15) 0.0630(7) Uani 1 1 d . U . . .
H35 H 0.0714 1.0292 0.5123 0.076 Uiso 1 1 calc R U . . .
C36 C 0.13790(11) 0.94518(17) 0.49171(12) 0.0483(5) Uani 1 1 d D U . . .
C37 C 0.27973(13) 0.8344(2) 0.61487(12) 0.0624(7) Uani 1 1 d D U . . .
H37 H 0.2854 0.7824 0.5865 0.075 Uiso 1 1 calc R U . I 1
C371 C 0.2876(7) 0.7912(12) 0.6772(4) 0.089(3) Uani 0.66(3) 1 d D U P J 1
H37A H 0.2911 0.8425 0.7078 0.134 Uiso 0.66(3) 1 calc R U P J 1
H37B H 0.3259 0.7518 0.6890 0.134 Uiso 0.66(3) 1 calc R U P J 1
H37C H 0.2509 0.7510 0.6759 0.134 Uiso 0.66(3) 1 calc R U P J 1
C372 C 0.3350(4) 0.9135(9) 0.6206(7) 0.078(3) Uani 0.66(3) 1 d D U P J 1
H37D H 0.3329 0.9379 0.5794 0.116 Uiso 0.66(3) 1 calc R U P J 1
H37E H 0.3763 0.8836 0.6392 0.116 Uiso 0.66(3) 1 calc R U P J 1
H37F H 0.3292 0.9667 0.6468 0.116 Uiso 0.66(3) 1 calc R U P J 1
C373 C 0.2671(13) 0.7592(17) 0.6675(9) 0.080(4) Uani 0.34(3) 1 d D U P J 2
H37G H 0.3053 0.7214 0.6859 0.120 Uiso 0.34(3) 1 calc R U P J 2
H37H H 0.2321 0.7159 0.6476 0.120 Uiso 0.34(3) 1 calc R U P J 2
H37I H 0.2563 0.7960 0.7000 0.120 Uiso 0.34(3) 1 calc R U P J 2
C374 C 0.3324(9) 0.891(2) 0.6389(13) 0.087(5) Uani 0.34(3) 1 d D U P J 2
H37J H 0.3262 0.9537 0.6177 0.130 Uiso 0.34(3) 1 calc R U P J 2
H37K H 0.3697 0.8598 0.6328 0.130 Uiso 0.34(3) 1 calc R U P J 2
H37L H 0.3386 0.9014 0.6832 0.130 Uiso 0.34(3) 1 calc R U P J 2
C38 C 0.11551(12) 0.9616(2) 0.42188(13) 0.0574(6) Uani 1 1 d D U . . .
H38 H 0.1378 0.9142 0.4025 0.069 Uiso 1 1 calc R U . K 1
C381 C 0.1362(5) 1.0650(10) 0.4073(5) 0.081(2) Uani 0.81(4) 1 d D U P L 1
H38G H 0.1139 1.1133 0.4247 0.122 Uiso 0.81(4) 1 calc R U P L 1
H38H H 0.1256 1.0737 0.3624 0.122 Uiso 0.81(4) 1 calc R U P L 1
H38I H 0.1818 1.0724 0.4258 0.122 Uiso 0.81(4) 1 calc R U P L 1
C382 C 0.0453(4) 0.9483(10) 0.3924(5) 0.071(2) Uani 0.81(4) 1 d D U P L 1
H38J H 0.0333 0.8828 0.4002 0.107 Uiso 0.81(4) 1 calc R U P L 1
H38K H 0.0350 0.9591 0.3477 0.107 Uiso 0.81(4) 1 calc R U P L 1
H38L H 0.0221 0.9943 0.4104 0.107 Uiso 0.81(4) 1 calc R U P L 1
C383 C 0.1459(16) 1.034(3) 0.3986(14) 0.073(6) Uani 0.19(4) 1 d D U P L 2
H38A H 0.1348 1.0969 0.4123 0.109 Uiso 0.19(4) 1 calc R U P L 2
H38B H 0.1324 1.0318 0.3533 0.109 Uiso 0.19(4) 1 calc R U P L 2
H38C H 0.1917 1.0250 0.4140 0.109 Uiso 0.19(4) 1 calc R U P L 2
C384 C 0.0392(11) 0.971(4) 0.4010(18) 0.063(7) Uani 0.19(4) 1 d D U P L 2
H38D H 0.0213 0.9205 0.4208 0.095 Uiso 0.19(4) 1 calc R U P L 2
H38E H 0.0227 0.9649 0.3560 0.095 Uiso 0.19(4) 1 calc R U P L 2
H38F H 0.0274 1.0341 0.4137 0.095 Uiso 0.19(4) 1 calc R U P L 2
O4 O 0.30568(6) 0.73595(11) 0.45025(7) 0.0407(3) Uani 1 1 d . U . . .
C41 C 0.35833(9) 0.78546(16) 0.48170(10) 0.0400(4) Uani 1 1 d . U . . .
C42 C 0.40592(10) 0.73994(19) 0.52925(11) 0.0477(5) Uani 1 1 d D U . . .
C43 C 0.45960(12) 0.7937(2) 0.56019(14) 0.0647(7) Uani 1 1 d . U . . .
H43 H 0.4917 0.7644 0.5925 0.078 Uiso 1 1 calc R U . . .
C44 C 0.46663(14) 0.8869(3) 0.54484(15) 0.0724(8) Uani 1 1 d . U . . .
H44 H 0.5029 0.9222 0.5670 0.087 Uiso 1 1 calc R U . . .
C45 C 0.42072(14) 0.9303(2) 0.49686(15) 0.0665(8) Uani 1 1 d . U . . .
H45 H 0.4265 0.9949 0.4863 0.080 Uiso 1 1 calc R U . . .
C46 C 0.36581(11) 0.88083(18) 0.46354(12) 0.0491(5) Uani 1 1 d D U . . .
C47 C 0.40128(11) 0.6353(2) 0.54650(14) 0.0591(7) Uani 1 1 d D U . . .
H47 H 0.3625 0.6073 0.5170 0.071 Uiso 1 1 calc R U . M 1
C471 C 0.3959(4) 0.6242(5) 0.6127(2) 0.0772(17) Uani 0.84(2) 1 d D U P N 1
H47G H 0.4326 0.6540 0.6422 0.116 Uiso 0.84(2) 1 calc R U P N 1
H47H H 0.3944 0.5559 0.6225 0.116 Uiso 0.84(2) 1 calc R U P N 1
H47I H 0.3573 0.6558 0.6155 0.116 Uiso 0.84(2) 1 calc R U P N 1
C472 C 0.4585(4) 0.5769(4) 0.5416(6) 0.093(2) Uani 0.84(2) 1 d D U P N 1
H47J H 0.4627 0.5834 0.4998 0.140 Uiso 0.84(2) 1 calc R U P N 1
H47K H 0.4525 0.5091 0.5501 0.140 Uiso 0.84(2) 1 calc R U P N 1
H47L H 0.4969 0.6010 0.5719 0.140 Uiso 0.84(2) 1 calc R U P N 1
C473 C 0.423(3) 0.610(2) 0.6123(12) 0.096(9) Uani 0.16(2) 1 d D U P N 2
H47A H 0.4687 0.6034 0.6257 0.144 Uiso 0.16(2) 1 calc R U P N 2
H47B H 0.4033 0.5491 0.6187 0.144 Uiso 0.16(2) 1 calc R U P N 2
H47C H 0.4102 0.6606 0.6365 0.144 Uiso 0.16(2) 1 calc R U P N 2
C474 C 0.4428(18) 0.5741(17) 0.510(2) 0.072(6) Uani 0.16(2) 1 d D U P N 2
H47D H 0.4861 0.5989 0.5214 0.108 Uiso 0.16(2) 1 calc R U P N 2
H47E H 0.4237 0.5807 0.4653 0.108 Uiso 0.16(2) 1 calc R U P N 2
H47F H 0.4435 0.5062 0.5216 0.108 Uiso 0.16(2) 1 calc R U P N 2
C48 C 0.31796(13) 0.9257(2) 0.40800(13) 0.0593(6) Uani 1 1 d D U . . .
H48 H 0.2751 0.9051 0.4093 0.071 Uiso 1 1 calc R U . O 1
C481 C 0.3259(10) 0.8902(11) 0.3479(4) 0.087(3) Uani 0.73(5) 1 d D U P P 1
H48G H 0.3658 0.9143 0.3432 0.131 Uiso 0.73(5) 1 calc R U P P 1
H48H H 0.2907 0.9132 0.3135 0.131 Uiso 0.73(5) 1 calc R U P P 1
H48I H 0.3264 0.8198 0.3479 0.131 Uiso 0.73(5) 1 calc R U P P 1
C482 C 0.3192(6) 1.0383(5) 0.4100(5) 0.079(2) Uani 0.73(5) 1 d D U P P 1
H48J H 0.3115 1.0604 0.4483 0.119 Uiso 0.73(5) 1 calc R U P P 1
H48K H 0.2863 1.0636 0.3743 0.119 Uiso 0.73(5) 1 calc R U P P 1
H48L H 0.3606 1.0612 0.4085 0.119 Uiso 0.73(5) 1 calc R U P P 1
C483 C 0.3425(18) 0.911(3) 0.3487(11) 0.078(7) Uani 0.27(5) 1 d D U P P 2
H48A H 0.3821 0.9464 0.3546 0.116 Uiso 0.27(5) 1 calc R U P P 2
H48B H 0.3107 0.9354 0.3119 0.116 Uiso 0.27(5) 1 calc R U P P 2
H48C H 0.3497 0.8426 0.3434 0.116 Uiso 0.27(5) 1 calc R U P P 2
C484 C 0.298(3) 1.024(2) 0.4115(14) 0.098(8) Uani 0.27(5) 1 d D U P P 2
H48D H 0.2724 1.0284 0.4403 0.147 Uiso 0.27(5) 1 calc R U P P 2
H48E H 0.2727 1.0457 0.3703 0.147 Uiso 0.27(5) 1 calc R U P P 2
H48F H 0.3352 1.0657 0.4261 0.147 Uiso 0.27(5) 1 calc R U P P 2
Na1 Na 0.63462(5) 0.72660(9) 0.34474(5) 0.0635(3) Uani 1 1 d D U . . .
C1S C 0.66767(19) 0.6157(3) 0.4801(2) 0.1027(13) Uani 1 1 d D U . . .
H1S1 H 0.7016 0.6609 0.4995 0.154 Uiso 1 1 calc R U . . .
H1S2 H 0.6839 0.5661 0.4580 0.154 Uiso 1 1 calc R U . . .
H1S3 H 0.6522 0.5856 0.5121 0.154 Uiso 1 1 calc R U . . .
O1S O 0.61716(11) 0.66608(17) 0.43742(10) 0.0753(6) Uani 1 1 d D U . . .
C2S C 0.5875(2) 0.7346(3) 0.46615(18) 0.0924(11) Uani 1 1 d D U . . .
H2S1 H 0.6194 0.7810 0.4898 0.111 Uiso 1 1 calc R U . . .
H2S2 H 0.5689 0.7017 0.4955 0.111 Uiso 1 1 calc R U . . .
C3S C 0.5376(2) 0.7866(3) 0.4194(2) 0.0959(12) Uani 1 1 d D U . . .
H3S1 H 0.5039 0.7411 0.3979 0.115 Uiso 1 1 calc R U . . .
H3S2 H 0.5186 0.8360 0.4400 0.115 Uiso 1 1 calc R U . . .
O2S O 0.56326(12) 0.83050(19) 0.37613(12) 0.0879(7) Uani 1 1 d D U . . .
C4S C 0.5216(2) 0.8935(3) 0.3342(2) 0.1271(18) Uani 1 1 d D U . . .
H4S1 H 0.4833 0.8586 0.3118 0.191 Uiso 1 1 calc R U . . .
H4S2 H 0.5425 0.9187 0.3047 0.191 Uiso 1 1 calc R U . . .
H4S3 H 0.5103 0.9469 0.3572 0.191 Uiso 1 1 calc R U . . .
C5S C 0.6993(5) 0.5226(6) 0.3004(5) 0.100(2) Uani 0.623(10) 1 d D U P Q 1
H5S1 H 0.6561 0.5170 0.2728 0.150 Uiso 0.623(10) 1 calc R U P Q 1
H5S2 H 0.7292 0.4995 0.2789 0.150 Uiso 0.623(10) 1 calc R U P Q 1
H5S3 H 0.7036 0.4839 0.3376 0.150 Uiso 0.623(10) 1 calc R U P Q 1
O3S O 0.7125(3) 0.6205(4) 0.3175(3) 0.0868(16) Uani 0.623(10) 1 d D U P Q 1
C6S C 0.7742(3) 0.6319(8) 0.3571(4) 0.109(3) Uani 0.623(10) 1 d D U P Q 1
H6S1 H 0.8054 0.6081 0.3368 0.131 Uiso 0.623(10) 1 calc R U P Q 1
H6S2 H 0.7795 0.5951 0.3958 0.131 Uiso 0.623(10) 1 calc R U P Q 1
C7S C 0.7840(4) 0.7366(8) 0.3711(6) 0.136(4) Uani 0.623(10) 1 d D U P Q 1
H7S1 H 0.8267 0.7475 0.4000 0.163 Uiso 0.623(10) 1 calc R U P Q 1
H7S2 H 0.7807 0.7727 0.3325 0.163 Uiso 0.623(10) 1 calc R U P Q 1
O4S O 0.7367(3) 0.7701(6) 0.3987(3) 0.106(2) Uani 0.623(10) 1 d D U P Q 1
C8S C 0.7558(4) 0.8434(8) 0.4409(4) 0.104(3) Uani 0.623(10) 1 d D U P Q 1
H8S1 H 0.7208 0.8614 0.4571 0.155 Uiso 0.623(10) 1 calc R U P Q 1
H8S2 H 0.7918 0.8220 0.4750 0.155 Uiso 0.623(10) 1 calc R U P Q 1
H8S3 H 0.7682 0.8991 0.4206 0.155 Uiso 0.623(10) 1 calc R U P Q 1
C5T C 0.7316(9) 0.5436(10) 0.3228(8) 0.110(5) Uani 0.377(10) 1 d D U P Q 2
H5T1 H 0.6932 0.5056 0.3179 0.165 Uiso 0.377(10) 1 calc R U P Q 2
H5T2 H 0.7386 0.5527 0.2823 0.165 Uiso 0.377(10) 1 calc R U P Q 2
H5T3 H 0.7678 0.5098 0.3504 0.165 Uiso 0.377(10) 1 calc R U P Q 2
O3T O 0.7249(5) 0.6307(8) 0.3475(7) 0.116(4) Uani 0.377(10) 1 d D U P Q 2
C6T C 0.7796(6) 0.6908(11) 0.3561(8) 0.101(4) Uani 0.377(10) 1 d D U P Q 2
H6T1 H 0.8182 0.6507 0.3693 0.121 Uiso 0.377(10) 1 calc R U P Q 2
H6T2 H 0.7785 0.7214 0.3162 0.121 Uiso 0.377(10) 1 calc R U P Q 2
C7T C 0.7825(7) 0.7635(12) 0.4013(9) 0.144(5) Uani 0.377(10) 1 d D U P Q 2
H7T1 H 0.8205 0.8036 0.4056 0.172 Uiso 0.377(10) 1 calc R U P Q 2
H7T2 H 0.7866 0.7328 0.4418 0.172 Uiso 0.377(10) 1 calc R U P Q 2
O4T O 0.7274(4) 0.8242(8) 0.3854(6) 0.108(3) Uani 0.377(10) 1 d D U P Q 2
C8T C 0.7268(8) 0.8729(14) 0.4400(8) 0.121(5) Uani 0.377(10) 1 d D U P Q 2
H8T1 H 0.6899 0.9152 0.4312 0.182 Uiso 0.377(10) 1 calc R U P Q 2
H8T2 H 0.7247 0.8260 0.4717 0.182 Uiso 0.377(10) 1 calc R U P Q 2
H8T3 H 0.7654 0.9112 0.4549 0.182 Uiso 0.377(10) 1 calc R U P Q 2
C9S C 0.5174(10) 0.5786(17) 0.2806(10) 0.121(7) Uani 0.53(2) 1 d D U P Q 1
H9S1 H 0.5378 0.5531 0.3220 0.182 Uiso 0.53(2) 1 calc R U P Q 1
H9S2 H 0.4769 0.6080 0.2799 0.182 Uiso 0.53(2) 1 calc R U P Q 1
H9S3 H 0.5099 0.5263 0.2503 0.182 Uiso 0.53(2) 1 calc R U P Q 1
O5S O 0.5559(5) 0.6469(8) 0.2659(4) 0.074(3) Uani 0.53(2) 1 d D U P Q 1
C10S C 0.5362(8) 0.6924(10) 0.2094(5) 0.110(4) Uani 0.53(2) 1 d D U P Q 1
H10C H 0.4961 0.7264 0.2066 0.132 Uiso 0.53(2) 1 calc R U P Q 1
H10D H 0.5269 0.6429 0.1766 0.132 Uiso 0.53(2) 1 calc R U P Q 1
C11S C 0.5783(8) 0.7577(9) 0.1975(5) 0.094(3) Uani 0.53(2) 1 d D U P Q 1
H11C H 0.6082 0.7222 0.1805 0.112 Uiso 0.53(2) 1 calc R U P Q 1
H11D H 0.5543 0.8022 0.1649 0.112 Uiso 0.53(2) 1 calc R U P Q 1
O6S O 0.6126(7) 0.8114(8) 0.2467(4) 0.088(3) Uani 0.53(2) 1 d D U P Q 1
C12S C 0.6396(12) 0.8914(12) 0.2283(9) 0.147(8) Uani 0.53(2) 1 d D U P Q 1
H12D H 0.6636 0.9274 0.2648 0.221 Uiso 0.53(2) 1 calc R U P Q 1
H12E H 0.6680 0.8709 0.2046 0.221 Uiso 0.53(2) 1 calc R U P Q 1
H12F H 0.6063 0.9324 0.2023 0.221 Uiso 0.53(2) 1 calc R U P Q 1
C9T C 0.5068(10) 0.600(2) 0.2700(10) 0.111(6) Uani 0.47(2) 1 d D U P Q 2
H9T1 H 0.5109 0.5891 0.3138 0.166 Uiso 0.47(2) 1 calc R U P Q 2
H9T2 H 0.4697 0.6400 0.2516 0.166 Uiso 0.47(2) 1 calc R U P Q 2
H9T3 H 0.5019 0.5381 0.2484 0.166 Uiso 0.47(2) 1 calc R U P Q 2
O5T O 0.5605(8) 0.6459(13) 0.2644(5) 0.103(4) Uani 0.47(2) 1 d D U P Q 2
C10T C 0.5641(9) 0.6676(13) 0.2065(5) 0.109(5) Uani 0.47(2) 1 d D U P Q 2
H10A H 0.5216 0.6881 0.1812 0.131 Uiso 0.47(2) 1 calc R U P Q 2
H10B H 0.5742 0.6076 0.1879 0.131 Uiso 0.47(2) 1 calc R U P Q 2
C11T C 0.6072(9) 0.7379(11) 0.2004(6) 0.095(4) Uani 0.47(2) 1 d D U P Q 2
H11A H 0.6427 0.7044 0.1908 0.114 Uiso 0.47(2) 1 calc R U P Q 2
H11B H 0.5860 0.7773 0.1637 0.114 Uiso 0.47(2) 1 calc R U P Q 2
O6T O 0.6323(8) 0.7986(10) 0.2475(5) 0.092(4) Uani 0.47(2) 1 d D U P Q 2
C12T C 0.6692(9) 0.8755(11) 0.2427(9) 0.102(4) Uani 0.47(2) 1 d D U P Q 2
H12A H 0.6823 0.9099 0.2823 0.153 Uiso 0.47(2) 1 calc R U P Q 2
H12B H 0.7066 0.8528 0.2322 0.153 Uiso 0.47(2) 1 calc R U P Q 2
H12C H 0.6450 0.9189 0.2103 0.153 Uiso 0.47(2) 1 calc R U P Q 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 O2 1.9462(18) . ?
W1 O1 1.9565(18) . ?
W1 O4 1.9651(19) . ?
W1 O3 1.9944(19) . ?
W1 P1 2.1408(13) . ?
O1 C11 1.362(3) . ?
C11 C16 1.413(4) . ?
C11 C12 1.414(4) . ?
C12 C13 1.398(4) . ?
C12 C17 1.518(4) . ?
C13 C14 1.378(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C16 C18 1.521(5) . ?
C17 C173 1.31(3) . ?
C17 C172 1.517(7) . ?
C17 C171 1.561(9) . ?
C17 C174 1.82(4) . ?
C17 H17 1.0000 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C174 H17J 0.9800 . ?
C174 H17K 0.9800 . ?
C174 H17L 0.9800 . ?
C18 C181 1.491(10) . ?
C18 C184 1.506(11) . ?
C18 C183 1.563(12) . ?
C18 C182 1.577(8) . ?
C18 H18 1.0000 . ?
C181 H18G 0.9800 . ?
C181 H18H 0.9800 . ?
C181 H18I 0.9800 . ?
C182 H18J 0.9800 . ?
C182 H18K 0.9800 . ?
C182 H18L 0.9800 . ?
C183 H18A 0.9800 . ?
C183 H18B 0.9800 . ?
C183 H18C 0.9800 . ?
C184 H18D 0.9800 . ?
C184 H18E 0.9800 . ?
C184 H18F 0.9800 . ?
O2 C21 1.356(2) . ?
C21 C22 1.411(3) . ?
C21 C26 1.426(3) . ?
C22 C23 1.404(4) . ?
C22 C27 1.524(4) . ?
C23 C24 1.382(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(4) . ?
C25 H25 0.9500 . ?
C26 C28 1.530(4) . ?
C27 C273 1.48(2) . ?
C27 C272 1.48(2) . ?
C27 C271 1.60(2) . ?
C27 C274 1.61(2) . ?
C27 H27 1.0000 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C273 H27G 0.9800 . ?
C273 H27H 0.9800 . ?
C273 H27I 0.9800 . ?
C274 H27J 0.9800 . ?
C274 H27K 0.9800 . ?
C274 H27L 0.9800 . ?
C28 C283 1.409(18) . ?
C28 C282 1.444(14) . ?
C28 C281 1.618(13) . ?
C28 C284 1.623(15) . ?
C28 H28 1.0000 . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C283 H28I 0.9800 . ?
C284 H28J 0.9800 . ?
C284 H28K 0.9800 . ?
C284 H28L 0.9800 . ?
O3 C31 1.359(3) . ?
C31 C32 1.415(3) . ?
C31 C36 1.419(3) . ?
C32 C33 1.397(3) . ?
C32 C37 1.529(4) . ?
C33 C34 1.384(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(4) . ?
C35 H35 0.9500 . ?
C36 C38 1.527(4) . ?
C37 C374 1.38(2) . ?
C37 C371 1.495(9) . ?
C37 C372 1.622(11) . ?
C37 C373 1.670(17) . ?
C37 H37 1.0000 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C373 H37G 0.9800 . ?
C373 H37H 0.9800 . ?
C373 H37I 0.9800 . ?
C374 H37J 0.9800 . ?
C374 H37K 0.9800 . ?
C374 H37L 0.9800 . ?
C38 C383 1.40(3) . ?
C38 C382 1.513(7) . ?
C38 C381 1.574(9) . ?
C38 C384 1.62(2) . ?
C38 H38 1.0000 . ?
C381 H38G 0.9800 . ?
C381 H38H 0.9800 . ?
C381 H38I 0.9800 . ?
C382 H38J 0.9800 . ?
C382 H38K 0.9800 . ?
C382 H38L 0.9800 . ?
C383 H38A 0.9800 . ?
C383 H38B 0.9800 . ?
C383 H38C 0.9800 . ?
C384 H38D 0.9800 . ?
C384 H38E 0.9800 . ?
C384 H38F 0.9800 . ?
O4 C41 1.362(2) . ?
C41 C46 1.414(3) . ?
C41 C42 1.416(3) . ?
C42 C43 1.405(3) . ?
C42 C47 1.519(4) . ?
C43 C44 1.364(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.408(4) . ?
C45 H45 0.9500 . ?
C46 C48 1.520(4) . ?
C47 C473 1.47(2) . ?
C47 C472 1.536(5) . ?
C47 C471 1.543(6) . ?
C47 C474 1.64(2) . ?
C47 H47 1.0000 . ?
C471 H47G 0.9800 . ?
C471 H47H 0.9800 . ?
C471 H47I 0.9800 . ?
C472 H47J 0.9800 . ?
C472 H47K 0.9800 . ?
C472 H47L 0.9800 . ?
C473 H47A 0.9800 . ?
C473 H47B 0.9800 . ?
C473 H47C 0.9800 . ?
C474 H47D 0.9800 . ?
C474 H47E 0.9800 . ?
C474 H47F 0.9800 . ?
C48 C484 1.45(2) . ?
C48 C481 1.503(10) . ?
C48 C482 1.568(7) . ?
C48 C483 1.60(2) . ?
C48 H48 1.0000 . ?
C481 H48G 0.9800 . ?
C481 H48H 0.9800 . ?
C481 H48I 0.9800 . ?
C482 H48J 0.9800 . ?
C482 H48K 0.9800 . ?
C482 H48L 0.9800 . ?
C483 H48A 0.9800 . ?
C483 H48B 0.9800 . ?
C483 H48C 0.9800 . ?
C484 H48D 0.9800 . ?
C484 H48E 0.9800 . ?
C484 H48F 0.9800 . ?
Na1 O4S 2.313(5) . ?
Na1 O5T 2.346(10) . ?
Na1 O5S 2.371(8) . ?
Na1 O3T 2.390(9) . ?
Na1 O1S 2.391(3) . ?
Na1 O2S 2.397(3) . ?
Na1 O6T 2.401(9) . ?
Na1 O4T 2.409(9) . ?
Na1 O6S 2.429(9) . ?
Na1 O3S 2.482(5) . ?
C1S O1S 1.429(4) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1S C2S 1.418(4) . ?
C2S C3S 1.476(5) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S O2S 1.407(4) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
O2S C4S 1.416(4) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C5S O3S 1.423(8) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
O3S C6S 1.406(8) . ?
C6S C7S 1.495(11) . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?
C7S O4S 1.445(9) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
O4S C8S 1.376(8) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
C5T O3T 1.361(11) . ?
C5T H5T1 0.9800 . ?
C5T H5T2 0.9800 . ?
C5T H5T3 0.9800 . ?
O3T C6T 1.438(12) . ?
C6T C7T 1.427(13) . ?
C6T H6T1 0.9900 . ?
C6T H6T2 0.9900 . ?
C7T O4T 1.440(12) . ?
C7T H7T1 0.9900 . ?
C7T H7T2 0.9900 . ?
O4T C8T 1.412(12) . ?
C8T H8T1 0.9800 . ?
C8T H8T2 0.9800 . ?
C8T H8T3 0.9800 . ?
C9S O5S 1.382(10) . ?
C9S H9S1 0.9800 . ?
C9S H9S2 0.9800 . ?
C9S H9S3 0.9800 . ?
O5S C10S 1.377(9) . ?
C10S C11S 1.383(10) . ?
C10S H10C 0.9900 . ?
C10S H10D 0.9900 . ?
C11S O6S 1.371(9) . ?
C11S H11C 0.9900 . ?
C11S H11D 0.9900 . ?
O6S C12S 1.385(10) . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
C9T O5T 1.388(12) . ?
C9T H9T1 0.9800 . ?
C9T H9T2 0.9800 . ?
C9T H9T3 0.9800 . ?
O5T C10T 1.369(11) . ?
C10T C11T 1.401(10) . ?
C10T H10A 0.9900 . ?
C10T H10B 0.9900 . ?
C11T O6T 1.347(10) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
O6T C12T 1.371(10) . ?
C12T H12A 0.9800 . ?
C12T H12B 0.9800 . ?
C12T H12C 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
O2 W1 O1 88.25(7) . . ?
O2 W1 O4 145.04(7) . . ?
O1 W1 O4 86.94(6) . . ?
O2 W1 O3 85.30(6) . . ?
O1 W1 O3 153.60(6) . . ?
O4 W1 O3 83.86(6) . . ?
O2 W1 P1 106.96(5) . . ?
O1 W1 P1 102.68(8) . . ?
O4 W1 P1 107.89(5) . . ?
O3 W1 P1 103.69(6) . . ?
C11 O1 W1 144.53(16) . . ?
O1 C11 C16 117.6(2) . . ?
O1 C11 C12 121.5(2) . . ?
C16 C11 C12 120.8(2) . . ?
C13 C12 C11 117.9(3) . . ?
C13 C12 C17 119.1(3) . . ?
C11 C12 C17 123.0(2) . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C11 118.1(3) . . ?
C15 C16 C18 121.7(3) . . ?
C11 C16 C18 120.1(3) . . ?
C173 C17 C12 124(2) . . ?
C172 C17 C12 113.7(6) . . ?
C172 C17 C171 109.0(4) . . ?
C12 C17 C171 111.5(4) . . ?
C173 C17 C174 109.6(18) . . ?
C12 C17 C174 95.6(15) . . ?
C172 C17 H17 107.4 . . ?
C12 C17 H17 107.4 . . ?
C171 C17 H17 107.4 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17 C172 H17D 109.5 . . ?
C17 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C17 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C17 C173 H17G 109.5 . . ?
C17 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C17 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C17 C174 H17J 109.5 . . ?
C17 C174 H17K 109.5 . . ?
H17J C174 H17K 109.5 . . ?
C17 C174 H17L 109.5 . . ?
H17J C174 H17L 109.5 . . ?
H17K C174 H17L 109.5 . . ?
C181 C18 C16 109.8(5) . . ?
C184 C18 C16 112.7(7) . . ?
C184 C18 C183 111.2(6) . . ?
C16 C18 C183 111.3(6) . . ?
C181 C18 C182 109.9(6) . . ?
C16 C18 C182 112.9(5) . . ?
C181 C18 H18 108.0 . . ?
C16 C18 H18 108.0 . . ?
C182 C18 H18 108.1 . . ?
C18 C181 H18G 109.5 . . ?
C18 C181 H18H 109.5 . . ?
H18G C181 H18H 109.5 . . ?
C18 C181 H18I 109.5 . . ?
H18G C181 H18I 109.5 . . ?
H18H C181 H18I 109.5 . . ?
C18 C182 H18J 109.5 . . ?
C18 C182 H18K 109.5 . . ?
H18J C182 H18K 109.5 . . ?
C18 C182 H18L 109.5 . . ?
H18J C182 H18L 109.5 . . ?
H18K C182 H18L 109.5 . . ?
C18 C183 H18A 109.5 . . ?
C18 C183 H18B 109.5 . . ?
H18A C183 H18B 109.5 . . ?
C18 C183 H18C 109.5 . . ?
H18A C183 H18C 109.5 . . ?
H18B C183 H18C 109.5 . . ?
C18 C184 H18D 109.5 . . ?
C18 C184 H18E 109.5 . . ?
H18D C184 H18E 109.5 . . ?
C18 C184 H18F 109.5 . . ?
H18D C184 H18F 109.5 . . ?
H18E C184 H18F 109.5 . . ?
C21 O2 W1 148.98(15) . . ?
O2 C21 C22 120.4(2) . . ?
O2 C21 C26 117.9(2) . . ?
C22 C21 C26 121.6(2) . . ?
C23 C22 C21 117.5(3) . . ?
C23 C22 C27 120.6(2) . . ?
C21 C22 C27 121.9(2) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 121.4(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 117.7(3) . . ?
C25 C26 C28 121.4(3) . . ?
C21 C26 C28 120.9(2) . . ?
C273 C27 C22 113.2(11) . . ?
C272 C27 C22 116.4(12) . . ?
C272 C27 C271 110.7(11) . . ?
C22 C27 C271 109.1(10) . . ?
C273 C27 C274 110.1(12) . . ?
C22 C27 C274 107.8(14) . . ?
C272 C27 H27 106.7 . . ?
C22 C27 H27 106.7 . . ?
C271 C27 H27 106.7 . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C27 C272 H27D 109.5 . . ?
C27 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C27 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C27 C273 H27G 109.5 . . ?
C27 C273 H27H 109.5 . . ?
H27G C273 H27H 109.5 . . ?
C27 C273 H27I 109.5 . . ?
H27G C273 H27I 109.5 . . ?
H27H C273 H27I 109.5 . . ?
C27 C274 H27J 109.5 . . ?
C27 C274 H27K 109.5 . . ?
H27J C274 H27K 109.5 . . ?
C27 C274 H27L 109.5 . . ?
H27J C274 H27L 109.5 . . ?
H27K C274 H27L 109.5 . . ?
C283 C28 C26 115.9(11) . . ?
C282 C28 C26 119.6(8) . . ?
C282 C28 C281 109.8(9) . . ?
C26 C28 C281 105.9(7) . . ?
C283 C28 C284 116.5(11) . . ?
C26 C28 C284 107.1(9) . . ?
C282 C28 H28 107.0 . . ?
C26 C28 H28 107.0 . . ?
C281 C28 H28 107.0 . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C28 C283 H28G 109.5 . . ?
C28 C283 H28H 109.5 . . ?
H28G C283 H28H 109.5 . . ?
C28 C283 H28I 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?
C28 C284 H28J 109.5 . . ?
C28 C284 H28K 109.5 . . ?
H28J C284 H28K 109.5 . . ?
C28 C284 H28L 109.5 . . ?
H28J C284 H28L 109.5 . . ?
H28K C284 H28L 109.5 . . ?
C31 O3 W1 136.06(13) . . ?
O3 C31 C32 120.44(19) . . ?
O3 C31 C36 119.3(2) . . ?
C32 C31 C36 120.1(2) . . ?
C33 C32 C31 118.3(2) . . ?
C33 C32 C37 120.9(2) . . ?
C31 C32 C37 120.6(2) . . ?
C34 C33 C32 122.0(3) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 121.9(3) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 118.3(2) . . ?
C35 C36 C38 120.4(2) . . ?
C31 C36 C38 121.3(2) . . ?
C374 C37 C32 118.3(11) . . ?
C371 C37 C32 116.2(5) . . ?
C371 C37 C372 108.7(6) . . ?
C32 C37 C372 107.6(5) . . ?
C374 C37 C373 112.2(9) . . ?
C32 C37 C373 106.1(9) . . ?
C371 C37 H37 108.1 . . ?
C32 C37 H37 108.1 . . ?
C372 C37 H37 108.1 . . ?
C37 C371 H37A 109.5 . . ?
C37 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C37 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C37 C372 H37D 109.5 . . ?
C37 C372 H37E 109.5 . . ?
H37D C372 H37E 109.5 . . ?
C37 C372 H37F 109.5 . . ?
H37D C372 H37F 109.5 . . ?
H37E C372 H37F 109.5 . . ?
C37 C373 H37G 109.5 . . ?
C37 C373 H37H 109.5 . . ?
H37G C373 H37H 109.5 . . ?
C37 C373 H37I 109.5 . . ?
H37G C373 H37I 109.5 . . ?
H37H C373 H37I 109.5 . . ?
C37 C374 H37J 109.5 . . ?
C37 C374 H37K 109.5 . . ?
H37J C374 H37K 109.5 . . ?
C37 C374 H37L 109.5 . . ?
H37J C374 H37L 109.5 . . ?
H37K C374 H37L 109.5 . . ?
C383 C38 C36 116.7(14) . . ?
C382 C38 C36 114.7(5) . . ?
C382 C38 C381 110.1(4) . . ?
C36 C38 C381 109.1(4) . . ?
C383 C38 C384 113.9(15) . . ?
C36 C38 C384 108.0(14) . . ?
C382 C38 H38 107.6 . . ?
C36 C38 H38 107.6 . . ?
C381 C38 H38 107.6 . . ?
C38 C381 H38G 109.5 . . ?
C38 C381 H38H 109.5 . . ?
H38G C381 H38H 109.5 . . ?
C38 C381 H38I 109.5 . . ?
H38G C381 H38I 109.5 . . ?
H38H C381 H38I 109.5 . . ?
C38 C382 H38J 109.5 . . ?
C38 C382 H38K 109.5 . . ?
H38J C382 H38K 109.5 . . ?
C38 C382 H38L 109.5 . . ?
H38J C382 H38L 109.5 . . ?
H38K C382 H38L 109.5 . . ?
C38 C383 H38A 109.5 . . ?
C38 C383 H38B 109.5 . . ?
H38A C383 H38B 109.5 . . ?
C38 C383 H38C 109.5 . . ?
H38A C383 H38C 109.5 . . ?
H38B C383 H38C 109.5 . . ?
C38 C384 H38D 109.5 . . ?
C38 C384 H38E 109.5 . . ?
H38D C384 H38E 109.5 . . ?
C38 C384 H38F 109.5 . . ?
H38D C384 H38F 109.5 . . ?
H38E C384 H38F 109.5 . . ?
C41 O4 W1 142.67(14) . . ?
O4 C41 C46 118.6(2) . . ?
O4 C41 C42 120.2(2) . . ?
C46 C41 C42 121.1(2) . . ?
C43 C42 C41 118.2(2) . . ?
C43 C42 C47 119.6(2) . . ?
C41 C42 C47 122.2(2) . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 120.0(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 121.7(3) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C45 C46 C41 117.4(2) . . ?
C45 C46 C48 121.6(2) . . ?
C41 C46 C48 120.9(2) . . ?
C473 C47 C42 117.7(14) . . ?
C42 C47 C472 111.7(3) . . ?
C42 C47 C471 112.0(3) . . ?
C472 C47 C471 108.4(4) . . ?
C473 C47 C474 108.8(13) . . ?
C42 C47 C474 106.2(10) . . ?
C42 C47 H47 108.2 . . ?
C472 C47 H47 108.2 . . ?
C471 C47 H47 108.2 . . ?
C47 C471 H47G 109.5 . . ?
C47 C471 H47H 109.5 . . ?
H47G C471 H47H 109.5 . . ?
C47 C471 H47I 109.5 . . ?
H47G C471 H47I 109.5 . . ?
H47H C471 H47I 109.5 . . ?
C47 C472 H47J 109.5 . . ?
C47 C472 H47K 109.5 . . ?
H47J C472 H47K 109.5 . . ?
C47 C472 H47L 109.5 . . ?
H47J C472 H47L 109.5 . . ?
H47K C472 H47L 109.5 . . ?
C47 C473 H47A 109.5 . . ?
C47 C473 H47B 109.5 . . ?
H47A C473 H47B 109.5 . . ?
C47 C473 H47C 109.5 . . ?
H47A C473 H47C 109.5 . . ?
H47B C473 H47C 109.5 . . ?
C47 C474 H47D 109.5 . . ?
C47 C474 H47E 109.5 . . ?
H47D C474 H47E 109.5 . . ?
C47 C474 H47F 109.5 . . ?
H47D C474 H47F 109.5 . . ?
H47E C474 H47F 109.5 . . ?
C484 C48 C46 119.6(15) . . ?
C481 C48 C46 111.9(5) . . ?
C481 C48 C482 110.5(6) . . ?
C46 C48 C482 112.7(4) . . ?
C484 C48 C483 110.5(14) . . ?
C46 C48 C483 108.3(11) . . ?
C481 C48 H48 107.2 . . ?
C46 C48 H48 107.2 . . ?
C482 C48 H48 107.2 . . ?
C48 C481 H48G 109.5 . . ?
C48 C481 H48H 109.5 . . ?
H48G C481 H48H 109.5 . . ?
C48 C481 H48I 109.5 . . ?
H48G C481 H48I 109.5 . . ?
H48H C481 H48I 109.5 . . ?
C48 C482 H48J 109.5 . . ?
C48 C482 H48K 109.5 . . ?
H48J C482 H48K 109.5 . . ?
C48 C482 H48L 109.5 . . ?
H48J C482 H48L 109.5 . . ?
H48K C482 H48L 109.5 . . ?
C48 C483 H48A 109.5 . . ?
C48 C483 H48B 109.5 . . ?
H48A C483 H48B 109.5 . . ?
C48 C483 H48C 109.5 . . ?
H48A C483 H48C 109.5 . . ?
H48B C483 H48C 109.5 . . ?
C48 C484 H48D 109.5 . . ?
C48 C484 H48E 109.5 . . ?
H48D C484 H48E 109.5 . . ?
C48 C484 H48F 109.5 . . ?
H48D C484 H48F 109.5 . . ?
H48E C484 H48F 109.5 . . ?
O4S Na1 O5S 155.3(4) . . ?
O5T Na1 O3T 98.2(6) . . ?
O4S Na1 O1S 90.80(19) . . ?
O5T Na1 O1S 104.7(3) . . ?
O5S Na1 O1S 102.8(2) . . ?
O3T Na1 O1S 97.4(4) . . ?
O4S Na1 O2S 108.2(2) . . ?
O5T Na1 O2S 98.4(6) . . ?
O5S Na1 O2S 95.8(4) . . ?
O3T Na1 O2S 161.5(4) . . ?
O1S Na1 O2S 70.39(9) . . ?
O5T Na1 O6T 70.7(4) . . ?
O3T Na1 O6T 92.9(6) . . ?
O1S Na1 O6T 169.2(4) . . ?
O2S Na1 O6T 100.3(5) . . ?
O5T Na1 O4T 152.9(5) . . ?
O3T Na1 O4T 72.0(3) . . ?
O1S Na1 O4T 101.7(3) . . ?
O2S Na1 O4T 96.3(3) . . ?
O6T Na1 O4T 84.3(4) . . ?
O4S Na1 O6S 104.9(4) . . ?
O5S Na1 O6S 68.6(3) . . ?
O1S Na1 O6S 158.2(4) . . ?
O2S Na1 O6S 90.1(4) . . ?
O4S Na1 O3S 69.2(2) . . ?
O5S Na1 O3S 86.9(4) . . ?
O1S Na1 O3S 108.03(15) . . ?
O2S Na1 O3S 177.07(16) . . ?
O6S Na1 O3S 91.8(4) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S O1S C1S 113.4(3) . . ?
C2S O1S Na1 112.2(2) . . ?
C1S O1S Na1 118.0(2) . . ?
O1S C2S C3S 110.6(3) . . ?
O1S C2S H2S1 109.5 . . ?
C3S C2S H2S1 109.5 . . ?
O1S C2S H2S2 109.5 . . ?
C3S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 108.1 . . ?
O2S C3S C2S 109.8(3) . . ?
O2S C3S H3S1 109.7 . . ?
C2S C3S H3S1 109.7 . . ?
O2S C3S H3S2 109.7 . . ?
C2S C3S H3S2 109.7 . . ?
H3S1 C3S H3S2 108.2 . . ?
C3S O2S C4S 114.7(3) . . ?
C3S O2S Na1 112.2(2) . . ?
C4S O2S Na1 122.2(3) . . ?
O2S C4S H4S1 109.5 . . ?
O2S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
O2S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
O3S C5S H5S1 109.5 . . ?
O3S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
O3S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C6S O3S C5S 111.4(6) . . ?
C6S O3S Na1 113.0(4) . . ?
C5S O3S Na1 122.4(5) . . ?
O3S C6S C7S 107.4(8) . . ?
O3S C6S H6S1 110.2 . . ?
C7S C6S H6S1 110.2 . . ?
O3S C6S H6S2 110.2 . . ?
C7S C6S H6S2 110.2 . . ?
H6S1 C6S H6S2 108.5 . . ?
O4S C7S C6S 109.1(8) . . ?
O4S C7S H7S1 109.9 . . ?
C6S C7S H7S1 109.9 . . ?
O4S C7S H7S2 109.9 . . ?
C6S C7S H7S2 109.9 . . ?
H7S1 C7S H7S2 108.3 . . ?
C8S O4S C7S 115.1(6) . . ?
C8S O4S Na1 127.9(5) . . ?
C7S O4S Na1 114.1(5) . . ?
O4S C8S H8S1 109.5 . . ?
O4S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
O4S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
O3T C5T H5T1 109.5 . . ?
O3T C5T H5T2 109.5 . . ?
H5T1 C5T H5T2 109.5 . . ?
O3T C5T H5T3 109.5 . . ?
H5T1 C5T H5T3 109.5 . . ?
H5T2 C5T H5T3 109.5 . . ?
C5T O3T C6T 112.7(11) . . ?
C5T O3T Na1 132.6(9) . . ?
C6T O3T Na1 110.1(8) . . ?
C7T C6T O3T 111.7(13) . . ?
C7T C6T H6T1 109.3 . . ?
O3T C6T H6T1 109.3 . . ?
C7T C6T H6T2 109.3 . . ?
O3T C6T H6T2 109.3 . . ?
H6T1 C6T H6T2 107.9 . . ?
C6T C7T O4T 112.3(12) . . ?
C6T C7T H7T1 109.1 . . ?
O4T C7T H7T1 109.2 . . ?
C6T C7T H7T2 109.1 . . ?
O4T C7T H7T2 109.1 . . ?
H7T1 C7T H7T2 107.9 . . ?
C8T O4T C7T 106.7(11) . . ?
C8T O4T Na1 112.3(9) . . ?
C7T O4T Na1 109.3(9) . . ?
O4T C8T H8T1 109.5 . . ?
O4T C8T H8T2 109.5 . . ?
H8T1 C8T H8T2 109.5 . . ?
O4T C8T H8T3 109.5 . . ?
H8T1 C8T H8T3 109.5 . . ?
H8T2 C8T H8T3 109.5 . . ?
O5S C9S H9S1 109.5 . . ?
O5S C9S H9S2 109.5 . . ?
H9S1 C9S H9S2 109.5 . . ?
O5S C9S H9S3 109.5 . . ?
H9S1 C9S H9S3 109.5 . . ?
H9S2 C9S H9S3 109.5 . . ?
C10S O5S C9S 119.2(10) . . ?
C10S O5S Na1 116.4(6) . . ?
C9S O5S Na1 120.8(10) . . ?
O5S C10S C11S 115.7(9) . . ?
O5S C10S H10C 108.4 . . ?
C11S C10S H10C 108.4 . . ?
O5S C10S H10D 108.4 . . ?
C11S C10S H10D 108.4 . . ?
H10C C10S H10D 107.4 . . ?
O6S C11S C10S 116.4(9) . . ?
O6S C11S H11C 108.2 . . ?
C10S C11S H11C 108.2 . . ?
O6S C11S H11D 108.2 . . ?
C10S C11S H11D 108.2 . . ?
H11C C11S H11D 107.3 . . ?
C11S O6S C12S 112.3(10) . . ?
C11S O6S Na1 113.0(6) . . ?
C12S O6S Na1 132.5(9) . . ?
O6S C12S H12D 109.5 . . ?
O6S C12S H12E 109.5 . . ?
H12D C12S H12E 109.5 . . ?
O6S C12S H12F 109.5 . . ?
H12D C12S H12F 109.5 . . ?
H12E C12S H12F 109.5 . . ?
O5T C9T H9T1 109.5 . . ?
O5T C9T H9T2 109.5 . . ?
H9T1 C9T H9T2 109.5 . . ?
O5T C9T H9T3 109.5 . . ?
H9T1 C9T H9T3 109.5 . . ?
H9T2 C9T H9T3 109.5 . . ?
C10T O5T C9T 118.6(12) . . ?
C10T O5T Na1 114.3(7) . . ?
C9T O5T Na1 125.1(13) . . ?
O5T C10T C11T 118.7(10) . . ?
O5T C10T H10A 107.6 . . ?
C11T C10T H10A 107.6 . . ?
O5T C10T H10B 107.6 . . ?
C11T C10T H10B 107.6 . . ?
H10A C10T H10B 107.1 . . ?
O6T C11T C10T 119.7(10) . . ?
O6T C11T H11A 107.4 . . ?
C10T C11T H11A 107.4 . . ?
O6T C11T H11B 107.4 . . ?
C10T C11T H11B 107.4 . . ?
H11A C11T H11B 106.9 . . ?
C11T O6T C12T 123.0(12) . . ?
C11T O6T Na1 110.8(7) . . ?
C12T O6T Na1 123.0(10) . . ?
O6T C12T H12A 109.5 . . ?
O6T C12T H12B 109.5 . . ?
H12A C12T H12B 109.5 . . ?
O6T C12T H12C 109.5 . . ?
H12A C12T H12C 109.5 . . ?
H12B C12T H12C 109.5 . . ?

_refine_diff_density_max         0.638
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.061


# start Validation Reply Form
_vrf_PLAT412_X8_17069            
;
PROBLEM: Short Intra XH3 .. XHn     H18    ..  H18D    ..       1.77 Ang.  
RESPONSE: H18 is positioned according to the major part so as to avoid 
a disordered hydrogen atom; its position clashes with the minor part, 
but this is just an artifact of this positional choice. 
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dimethoxyethane/toluene/pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
