#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:21:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179786 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/82/7008214.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7008214
loop_
_publ_author_name
'Cross, Warren B.'
'Parkin, Ivan P.'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 Synthesis and characterisation of tungsten(VI) oxo-salicylate
 complexes for use in the chemical vapour deposition of self-cleaning
 films.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1287
_journal_page_last               1293
_journal_paper_doi               10.1039/b419235d
_journal_year                    2005
_chemical_formula_sum            'C52 H66 O15 W2'
_chemical_formula_weight         1298.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                98.165(9)
_cell_angle_beta                 98.061(10)
_cell_angle_gamma                91.365(11)
_cell_formula_units_Z            6
_cell_length_a                   17.161(2)
_cell_length_b                   20.482(2)
_cell_length_c                   25.789(3)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      11.05
_cell_volume                     8875.2(17)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27332
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.563
_exptl_absorpt_correction_T_max  0.1731
_exptl_absorpt_correction_T_min  0.0690
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       prisms
_exptl_crystal_F_000             3876
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.046
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.000076(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1981
_refine_ls_number_reflns         25233
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_obs          0.0477
_refine_ls_shift/esd_max         0.086
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0786P)²+5.4584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1363
_refine_ls_wR_factor_obs         0.1237
_reflns_number_observed          21816
_reflns_number_total             26310
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b419235d.txt
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+5.4584P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+5.4584P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008214
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
W1 W 0.67695(2) 0.89065(2) 0.428433(14) 0.05800(8) Uani 1 d . .
W2 W 0.86833(2) 0.80633(2) 0.432642(14) 0.05635(8) Uani 1 d . .
O1 O 0.7004(3) 0.9711(3) 0.4267(3) 0.0733(15) Uani 1 d . .
O2 O 0.8908(3) 0.7995(3) 0.3705(2) 0.0707(14) Uani 1 d . .
O3 O 0.7775(3) 0.8568(3) 0.4232(2) 0.0610(12) Uani 1 d . .
C4 C 0.5689(5) 0.8616(4) 0.5271(4) 0.069(2) Uani 1 d . .
C5 C 0.5297(5) 0.8794(4) 0.4799(4) 0.067(2) Uani 1 d . .
O5 O 0.5698(3) 0.8984(3) 0.4420(2) 0.0641(12) Uani 1 d . .
C6 C 0.4465(5) 0.8781(5) 0.4702(4) 0.075(2) Uani 1 d . .
C7 C 0.4077(6) 0.8616(6) 0.5114(6) 0.106(4) Uani 1 d . .
H7A H 0.3530(6) 0.8621(6) 0.5067(6) 0.127 Uiso 1 calc R .
C8 C 0.4448(7) 0.8447(7) 0.5579(5) 0.092(3) Uani 1 d . .
C9 C 0.5253(6) 0.8446(5) 0.5652(4) 0.082(2) Uani 1 d . .
H9A H 0.5515(6) 0.8328(5) 0.5964(4) 0.098 Uiso 1 calc R .
C10 C 0.6560(5) 0.8648(5) 0.5390(4) 0.074(2) Uani 1 d . .
O10 O 0.6904(4) 0.8500(4) 0.5810(3) 0.088(2) Uani 1 d . .
O11 O 0.6959(3) 0.8872(3) 0.5049(2) 0.0666(13) Uani 1 d . .
C12 C 0.4071(5) 0.8970(6) 0.4188(5) 0.092(3) Uani 1 d . .
H12A H 0.4427(5) 0.8874(6) 0.3923(5) 0.111 Uiso 1 calc R .
C13 C 0.3940(12) 0.9711(8) 0.4257(8) 0.158(7) Uani 1 d U .
H13A H 0.3689(12) 0.9829(8) 0.3929(8) 0.238 Uiso 1 calc R .
H13B H 0.4438(12) 0.9951(8) 0.4360(8) 0.238 Uiso 1 calc R .
H13C H 0.3611(12) 0.9819(8) 0.4526(8) 0.238 Uiso 1 calc R .
C14 C 0.3300(9) 0.8585(10) 0.3981(8) 0.143(6) Uani 1 d . .
H14A H 0.3074(9) 0.8723(10) 0.3655(8) 0.214 Uiso 1 calc R .
H14B H 0.2944(9) 0.8667(10) 0.4237(8) 0.214 Uiso 1 calc R .
H14C H 0.3394(9) 0.8122(10) 0.3922(8) 0.214 Uiso 1 calc R .
C15 C 0.3996(7) 0.8238(7) 0.6003(6) 0.115(4) Uani 1 d D .
H15A H 0.4375(7) 0.8194(7) 0.6316(6) 0.138 Uiso 0.55 calc PR 1
H15D H 0.4359(7) 0.7989(7) 0.6205(6) 0.138 Uiso 0.45 d PR 2
C16 C 0.3550(11) 0.7563(8) 0.5804(8) 0.095(6) Uani 0.55 d PD 1
H16A H 0.3270(11) 0.7440(8) 0.6075(8) 0.142 Uiso 0.55 calc PR 1
H16B H 0.3920(11) 0.7233(8) 0.5721(8) 0.142 Uiso 0.55 calc PR 1
H16C H 0.3183(11) 0.7596(8) 0.5493(8) 0.142 Uiso 0.55 calc PR 1
C17 C 0.3405(16) 0.8754(11) 0.6163(13) 0.137(9) Uani 0.55 d PDU 1
H17A H 0.3131(16) 0.8609(11) 0.6429(13) 0.206 Uiso 0.55 calc PR 1
H17B H 0.3033(16) 0.8806(11) 0.5859(13) 0.206 Uiso 0.55 calc PR 1
H17C H 0.3681(16) 0.9168(11) 0.6302(13) 0.206 Uiso 0.55 calc PR 1
C16A C 0.3163(15) 0.7916(24) 0.5838(24) 0.220(28) Uiso 0.45 d PD 2
H16J H 0.2958(15) 0.7813(24) 0.6146(24) 0.330 Uiso 0.45 calc PR 2
H16K H 0.3184(15) 0.7518(24) 0.5595(24) 0.330 Uiso 0.45 calc PR 2
H16L H 0.2826(15) 0.8216(24) 0.5670(24) 0.330 Uiso 0.45 calc PR 2
C17A C 0.3984(19) 0.8886(11) 0.6394(11) 0.112(8) Uiso 0.45 d PD 2
H17J H 0.3708(19) 0.8803(11) 0.6679(11) 0.167 Uiso 0.45 calc PR 2
H17K H 0.3721(19) 0.9214(11) 0.6211(11) 0.167 Uiso 0.45 calc PR 2
H17L H 0.4514(19) 0.9041(11) 0.6534(11) 0.167 Uiso 0.45 calc PR 2
C18 C 0.5594(4) 0.7646(4) 0.3445(3) 0.061(2) Uani 1 d . .
C19 C 0.5700(4) 0.8271(4) 0.3307(3) 0.060(2) Uani 1 d . .
O19 O 0.6321(3) 0.8688(3) 0.3565(2) 0.0605(12) Uani 1 d . .
C20 C 0.5216(5) 0.8489(5) 0.2893(4) 0.074(2) Uani 1 d . .
C21 C 0.4625(6) 0.8045(5) 0.2617(4) 0.081(2) Uani 1 d . .
H21A H 0.4285(6) 0.8183(5) 0.2344(4) 0.097 Uiso 1 calc R .
C22 C 0.4515(5) 0.7418(6) 0.2725(4) 0.080(2) Uani 1 d . .
C23 C 0.4997(5) 0.7219(5) 0.3143(4) 0.074(2) Uani 1 d . .
H23A H 0.4926(5) 0.6795(5) 0.3225(4) 0.089 Uiso 1 calc R .
C24 C 0.6109(4) 0.7433(4) 0.3893(3) 0.060(2) Uani 1 d . .
O24 O 0.6477(3) 0.7829(3) 0.4258(2) 0.0607(12) Uani 1 d . .
O25 O 0.6151(4) 0.6799(3) 0.3894(3) 0.077(2) Uani 1 d . .
C26 C 0.5359(7) 0.9166(6) 0.2764(5) 0.099(3) Uani 1 d D .
H26A H 0.5538(7) 0.9450(6) 0.3101(5) 0.118 Uiso 0.70 calc PR 1
H26D H 0.5725(7) 0.9357(6) 0.3067(5) 0.118 Uiso 0.30 d PR 2
C27 C 0.6021(14) 0.9197(13) 0.2421(12) 0.166(12) Uani 0.70 d PD 1
H27A H 0.6090(14) 0.9641(13) 0.2349(12) 0.250 Uiso 0.70 calc PR 1
H27B H 0.5883(14) 0.8905(13) 0.2094(12) 0.250 Uiso 0.70 calc PR 1
H27C H 0.6503(14) 0.9066(13) 0.2607(12) 0.250 Uiso 0.70 calc PR 1
C28 C 0.4591(11) 0.9448(14) 0.2519(12) 0.161(10) Uani 0.70 d PDU 1
H28A H 0.4701(11) 0.9882(14) 0.2441(12) 0.242 Uiso 0.70 calc PR 1
H28B H 0.4219(11) 0.9471(14) 0.2766(12) 0.242 Uiso 0.70 calc PR 1
H28C H 0.4375(11) 0.9165(14) 0.2199(12) 0.242 Uiso 0.70 calc PR 1
C27A C 0.5195(38) 0.9201(26) 0.2164(7) 0.140(18) Uiso 0.30 d PD 2
H27J H 0.5296(38) 0.9645(26) 0.2104(7) 0.210 Uiso 0.30 calc PR 2
H27K H 0.4655(38) 0.9069(26) 0.2033(7) 0.210 Uiso 0.30 calc PR 2
H27L H 0.5532(38) 0.8911(26) 0.1982(7) 0.210 Uiso 0.30 calc PR 2
C28A C 0.5021(30) 0.9762(17) 0.3083(16) 0.122(14) Uiso 0.30 d PD 2
H28J H 0.5161(30) 1.0160(17) 0.2955(16) 0.183 Uiso 0.30 calc PR 2
H28K H 0.5235(30) 0.9790(17) 0.3451(16) 0.183 Uiso 0.30 calc PR 2
H28L H 0.4458(30) 0.9705(17) 0.3043(16) 0.183 Uiso 0.30 calc PR 2
C29 C 0.3849(6) 0.6950(7) 0.2399(6) 0.104(4) Uani 1 d . .
H29A H 0.3703(6) 0.7139(7) 0.2073(6) 0.125 Uiso 1 calc R .
C30 C 0.4103(10) 0.6267(9) 0.2220(8) 0.156(7) Uani 1 d . .
H30A H 0.4571(10) 0.6298(9) 0.2059(8) 0.233 Uiso 1 calc R .
H30B H 0.3691(10) 0.6032(9) 0.1967(8) 0.233 Uiso 1 calc R .
H30C H 0.4208(10) 0.6036(9) 0.2519(8) 0.233 Uiso 1 calc R .
C31 C 0.3123(8) 0.6967(11) 0.2657(8) 0.164(8) Uani 1 d U .
H31A H 0.3001(8) 0.7418(11) 0.2760(8) 0.246 Uiso 1 calc R .
H31B H 0.3209(8) 0.6750(11) 0.2965(8) 0.246 Uiso 1 calc R .
H31C H 0.2693(8) 0.6746(11) 0.2413(8) 0.246 Uiso 1 calc R .
C32 C 0.9522(5) 0.8904(4) 0.5574(3) 0.068(2) Uani 1 d . .
C33 C 0.9835(5) 0.8971(4) 0.5112(3) 0.064(2) Uani 1 d . .
O33 O 0.9415(3) 0.8774(3) 0.4629(2) 0.0625(12) Uani 1 d . .
C34 C 1.0595(5) 0.9269(4) 0.5134(4) 0.068(2) Uani 1 d . .
C35 C 1.0991(5) 0.9492(5) 0.5639(4) 0.080(2) Uani 1 d . .
H35A H 1.1497(5) 0.9678(5) 0.5666(4) 0.096 Uiso 1 calc R .
C36 C 1.0693(6) 0.9457(6) 0.6095(5) 0.094(3) Uani 1 d . .
C37 C 0.9951(6) 0.9153(5) 0.6069(4) 0.085(3) Uani 1 d . .
H37A H 0.9742(6) 0.9116(5) 0.6378(4) 0.102 Uiso 1 calc R .
C38 C 0.8730(5) 0.8593(4) 0.5550(3) 0.066(2) Uani 1 d . .
O38 O 0.8404(3) 0.8218(3) 0.5160(2) 0.0632(12) Uani 1 d . .
O39 O 0.8374(4) 0.8729(4) 0.5965(2) 0.082(2) Uani 1 d . .
C40 C 1.0914(5) 0.9313(5) 0.4631(4) 0.076(2) Uani 1 d . .
H40A H 1.0502(5) 0.9474(5) 0.4384(4) 0.091 Uiso 1 calc R .
C41 C 1.1126(7) 0.8622(6) 0.4384(5) 0.097(3) Uani 1 d . .
H41A H 1.1331(7) 0.8654(6) 0.4060(5) 0.146 Uiso 1 calc R .
H41B H 1.0663(7) 0.8333(6) 0.4311(5) 0.146 Uiso 1 calc R .
H41C H 1.1517(7) 0.8449(6) 0.4626(5) 0.146 Uiso 1 calc R .
C42 C 1.1641(5) 0.9778(5) 0.4700(5) 0.085(3) Uani 1 d . .
H42A H 1.1816(5) 0.9785(5) 0.4363(5) 0.127 Uiso 1 calc R .
H42B H 1.2053(5) 0.9628(5) 0.4940(5) 0.127 Uiso 1 calc R .
H42C H 1.1511(5) 1.0216(5) 0.4839(5) 0.127 Uiso 1 calc R .
C43 C 1.1157(8) 0.9735(7) 0.6635(5) 0.123(5) Uani 1 d D .
H43A H 1.0802(8) 0.9704(7) 0.6898(5) 0.147 Uiso 0.60 calc PR 1
H43D H 1.1664(8) 0.9845(7) 0.6545(5) 0.147 Uiso 0.40 d PR 2
C44 C 1.1419(22) 1.0467(9) 0.6685(14) 0.177(14) Uani 0.60 d PDU 1
H44A H 1.1706(22) 1.0609(9) 0.7031(14) 0.265 Uiso 0.60 calc PR 1
H44B H 1.0964(22) 1.0726(9) 0.6632(14) 0.265 Uiso 0.60 calc PR 1
H44C H 1.1751(22) 1.0522(9) 0.6422(14) 0.265 Uiso 0.60 calc PR 1
C45 C 1.1861(17) 0.9313(15) 0.6780(13) 0.185(15) Uani 0.60 d PDU 1
H45A H 1.2141(17) 0.9498(15) 0.7119(13) 0.278 Uiso 0.60 calc PR 1
H45B H 1.2207(17) 0.9305(15) 0.6517(13) 0.278 Uiso 0.60 calc PR 1
H45C H 1.1674(17) 0.8871(15) 0.6793(13) 0.278 Uiso 0.60 calc PR 1
C44A C 1.0932(31) 1.0421(13) 0.6878(17) 0.146(16) Uiso 0.40 d PD 2
H44J H 1.1255(31) 1.0552(13) 0.7214(17) 0.219 Uiso 0.40 calc PR 2
H44K H 1.0388(31) 1.0405(13) 0.6927(17) 0.219 Uiso 0.40 calc PR 2
H44L H 1.1013(31) 1.0735(13) 0.6646(17) 0.219 Uiso 0.40 calc PR 2
C45A C 1.1277(35) 0.9248(18) 0.7037(16) 0.168(20) Uiso 0.40 d PD 2
H45J H 1.1573(35) 0.9466(18) 0.7362(16) 0.252 Uiso 0.40 calc PR 2
H45K H 1.1560(35) 0.8880(18) 0.6897(16) 0.252 Uiso 0.40 calc PR 2
H45L H 1.0774(35) 0.9093(18) 0.7104(16) 0.252 Uiso 0.40 calc PR 2
C46 C 0.8648(5) 0.6647(4) 0.4890(3) 0.064(2) Uani 1 d . .
C47 C 0.9378(4) 0.6989(4) 0.4907(3) 0.064(2) Uani 1 d . .
O47 O 0.9444(3) 0.7489(3) 0.4615(2) 0.0674(13) Uani 1 d . .
C48 C 1.0056(6) 0.6818(5) 0.5211(4) 0.081(2) Uani 1 d . .
C49 C 0.9973(6) 0.6318(7) 0.5512(5) 0.101(4) Uani 1 d . .
H49A H 1.0416(6) 0.6219(7) 0.5735(5) 0.121 Uiso 1 calc R .
C50 C 0.9270(6) 0.5948(6) 0.5507(5) 0.098(3) Uani 1 d . .
C51 C 0.8609(6) 0.6121(5) 0.5172(4) 0.076(2) Uani 1 d . .
H51A H 0.8136(6) 0.5877(5) 0.5140(4) 0.092 Uiso 1 calc R .
C52 C 0.7936(4) 0.6798(4) 0.4547(3) 0.060(2) Uani 1 d . .
O52 O 0.7307(3) 0.6477(3) 0.4517(3) 0.075(2) Uani 1 d . .
O53 O 0.7978(3) 0.7278(3) 0.4262(2) 0.0623(12) Uani 1 d . .
C54 C 1.0838(5) 0.7191(6) 0.5225(4) 0.090(3) Uani 1 d D .
H54A H 1.0756(5) 0.7484(6) 0.4955(4) 0.108 Uiso 0.65 calc PR 1
H54D H 1.0704(5) 0.7629(6) 0.5165(4) 0.108 Uiso 0.35 d PR 2
C55 C 1.1496(10) 0.6729(11) 0.5078(12) 0.142(10) Uani 0.65 d PDU 1
H55A H 1.1976(10) 0.6986(11) 0.5092(12) 0.213 Uiso 0.65 calc PR 1
H55B H 1.1346(10) 0.6496(11) 0.4726(12) 0.213 Uiso 0.65 calc PR 1
H55C H 1.1575(10) 0.6418(11) 0.5324(12) 0.213 Uiso 0.65 calc PR 1
C56 C 1.1121(11) 0.7633(10) 0.5756(6) 0.107(6) Uani 0.65 d PD 1
H56A H 1.1614(11) 0.7853(10) 0.5739(6) 0.160 Uiso 0.65 calc PR 1
H56B H 1.1187(11) 0.7366(10) 0.6035(6) 0.160 Uiso 0.65 calc PR 1
H56C H 1.0737(11) 0.7955(10) 0.5825(6) 0.160 Uiso 0.65 calc PR 1
C55A C 1.1251(27) 0.6964(26) 0.4738(12) 0.136(16) Uiso 0.35 d PD 2
H55J H 1.1739(27) 0.7215(26) 0.4767(12) 0.204 Uiso 0.35 calc PR 2
H55K H 1.0915(27) 0.7033(26) 0.4421(12) 0.204 Uiso 0.35 calc PR 2
H55L H 1.1353(27) 0.6503(26) 0.4722(12) 0.204 Uiso 0.35 calc PR 2
C56A C 1.1432(25) 0.7218(35) 0.5739(11) 0.174(24) Uiso 0.35 d PD 2
H56J H 1.1902(25) 0.7463(35) 0.5707(11) 0.260 Uiso 0.35 calc PR 2
H56K H 1.1560(25) 0.6777(35) 0.5795(11) 0.260 Uiso 0.35 calc PR 2
H56L H 1.1201(25) 0.7430(35) 0.6033(11) 0.260 Uiso 0.35 calc PR 2
C57 C 0.9262(8) 0.5447(8) 0.5855(8) 0.146(6) Uani 1 d DU .
H57A H 0.9294(8) 0.5726(8) 0.6200(8) 0.175 Uiso 0.50 calc PR 1
H57D H 0.9607(8) 0.5593(8) 0.6179(8) 0.175 Uiso 0.50 d PR 2
C58 C 0.9985(14) 0.5032(20) 0.5954(19) 0.171(18) Uani 0.50 d PDU 1
H58A H 0.9888(14) 0.4726(20) 0.6190(19) 0.257 Uiso 0.50 calc PR 1
H58B H 1.0434(14) 0.5317(20) 0.6110(19) 0.257 Uiso 0.50 calc PR 1
H58C H 1.0086(14) 0.4792(20) 0.5624(19) 0.257 Uiso 0.50 calc PR 1
C59 C 0.8488(13) 0.5047(18) 0.5844(24) 0.157(20) Uani 0.50 d PDU 1
H59A H 0.8568(13) 0.4737(18) 0.6091(24) 0.236 Uiso 0.50 calc PR 1
H59B H 0.8326(13) 0.4813(18) 0.5494(24) 0.236 Uiso 0.50 calc PR 1
H59C H 0.8088(13) 0.5341(18) 0.5940(24) 0.236 Uiso 0.50 calc PR 1
C58A C 0.9633(23) 0.4820(13) 0.5604(16) 0.171(19) Uani 0.50 d PD 2
H58J H 0.9629(23) 0.4487(13) 0.5830(16) 0.257 Uiso 0.50 calc PR 2
H58K H 1.0165(23) 0.4926(13) 0.5560(16) 0.257 Uiso 0.50 calc PR 2
H58L H 0.9333(23) 0.4659(13) 0.5264(16) 0.257 Uiso 0.50 calc PR 2
C59A C 0.8452(14) 0.5285(13) 0.6009(16) 0.100(9) Uani 0.50 d PD 2
H59J H 0.8503(14) 0.4952(13) 0.6237(16) 0.151 Uiso 0.50 calc PR 2
H59K H 0.8090(14) 0.5126(13) 0.5695(16) 0.151 Uiso 0.50 calc PR 2
H59L H 0.8259(14) 0.5676(13) 0.6191(16) 0.151 Uiso 0.50 calc PR 2
W1' W 0.59468(2) 0.46250(2) 0.303065(14) 0.05750(8) Uani 1 d . .
W2' W 0.76736(2) 0.43927(2) 0.229138(13) 0.05184(7) Uani 1 d . .
O1' O 0.5594(3) 0.5368(3) 0.2933(3) 0.0711(14) Uani 1 d . .
O2' O 0.7282(3) 0.4142(3) 0.1651(2) 0.0648(13) Uani 1 d . .
O3' O 0.6717(3) 0.4571(3) 0.2567(2) 0.0602(12) Uani 1 d . .
C4' C 0.6400(5) 0.4396(5) 0.4329(3) 0.069(2) Uani 1 d . .
C5' C 0.5619(5) 0.4285(4) 0.4082(4) 0.071(2) Uani 1 d . .
O5' O 0.5380(3) 0.4444(3) 0.3598(2) 0.0719(14) Uani 1 d . .
C6' C 0.5053(6) 0.4011(5) 0.4346(4) 0.079(2) Uani 1 d . .
C7' C 0.5300(8) 0.3871(7) 0.4846(5) 0.101(3) Uani 1 d . .
H7'A H 0.4925(8) 0.3704(7) 0.5025(5) 0.122 Uiso 1 calc R .
C8' C 0.6074(8) 0.3962(6) 0.5105(4) 0.095(3) Uani 1 d . .
C9' C 0.6622(7) 0.4223(5) 0.4844(4) 0.083(2) Uani 1 d . .
H9'A H 0.7144(7) 0.4287(5) 0.5004(4) 0.100 Uiso 1 calc R .
C10' C 0.7001(5) 0.4711(4) 0.4083(3) 0.067(2) Uani 1 d . .
O10' O 0.7690(4) 0.4840(4) 0.4309(3) 0.084(2) Uani 1 d . .
O11' O 0.6789(3) 0.4902(3) 0.3624(2) 0.0662(13) Uani 1 d . .
C12' C 0.4203(6) 0.3855(6) 0.4074(5) 0.092(3) Uani 1 d . .
H12B H 0.4104(6) 0.4131(6) 0.3793(5) 0.110 Uiso 1 calc R .
C13' C 0.3607(9) 0.4022(9) 0.4454(7) 0.130(5) Uani 1 d . .
H13D H 0.3689(9) 0.4475(9) 0.4614(7) 0.194 Uiso 1 calc R .
H13E H 0.3674(9) 0.3743(9) 0.4725(7) 0.194 Uiso 1 calc R .
H13F H 0.3083(9) 0.3951(9) 0.4263(7) 0.194 Uiso 1 calc R .
C14' C 0.4092(8) 0.3159(9) 0.3822(8) 0.142(6) Uani 1 d . .
H14D H 0.4471(8) 0.3064(9) 0.3585(8) 0.212 Uiso 1 calc R .
H14E H 0.3570(8) 0.3085(9) 0.3628(8) 0.212 Uiso 1 calc R .
H14F H 0.4161(8) 0.2876(9) 0.4090(8) 0.212 Uiso 1 calc R .
C15' C 0.6337(12) 0.3827(7) 0.5662(5) 0.137(6) Uani 1 d D .
H15B H 0.6853(12) 0.4060(7) 0.5764(5) 0.164 Uiso 0.60 calc PR 1
H15E H 0.6899(12) 0.3813(7) 0.5683(5) 0.164 Uiso 0.40 d PR 2
C16' C 0.6503(22) 0.3110(9) 0.5708(11) 0.153(11) Uani 0.60 d PDU 1
H16D H 0.6666(22) 0.3067(9) 0.6072(11) 0.229 Uiso 0.60 calc PR 1
H16E H 0.6914(22) 0.2971(9) 0.5505(11) 0.229 Uiso 0.60 calc PR 1
H16F H 0.6034(22) 0.2839(9) 0.5575(11) 0.229 Uiso 0.60 calc PR 1
C17' C 0.5819(17) 0.4178(11) 0.6046(8) 0.140(11) Uani 0.60 d PD 1
H17D H 0.5994(17) 0.4086(11) 0.6398(8) 0.209 Uiso 0.60 calc PR 1
H17E H 0.5280(17) 0.4021(11) 0.5939(8) 0.209 Uiso 0.60 calc PR 1
H17F H 0.5858(17) 0.4645(11) 0.6042(8) 0.209 Uiso 0.60 calc PR 1
C16B C 0.6019(22) 0.3129(10) 0.5699(14) 0.108(10) Uiso 0.40 d PD 2
H16M H 0.6177(22) 0.3029(10) 0.6050(14) 0.162 Uiso 0.40 calc PR 2
H16N H 0.6226(22) 0.2814(10) 0.5447(14) 0.162 Uiso 0.40 calc PR 2
H16O H 0.5454(22) 0.3110(10) 0.5623(14) 0.162 Uiso 0.40 calc PR 2
C17B C 0.6432(37) 0.4294(19) 0.6191(12) 0.177(23) Uiso 0.40 d PD 2
H17M H 0.6611(37) 0.4053(19) 0.6475(12) 0.266 Uiso 0.40 calc PR 2
H17N H 0.5935(37) 0.4477(19) 0.6244(12) 0.266 Uiso 0.40 calc PR 2
H17O H 0.6811(37) 0.4645(19) 0.6184(12) 0.266 Uiso 0.40 calc PR 2
C18' C 0.5225(4) 0.2964(4) 0.2652(3) 0.063(2) Uani 1 d . .
C19' C 0.4806(4) 0.3491(4) 0.2496(3) 0.064(2) Uani 1 d . .
O19' O 0.5145(3) 0.4111(3) 0.2550(2) 0.0677(13) Uani 1 d . .
C20' C 0.4006(5) 0.3406(5) 0.2259(4) 0.076(2) Uani 1 d . .
C21' C 0.3673(5) 0.2784(6) 0.2184(4) 0.085(3) Uani 1 d . .
H21B H 0.3152(5) 0.2717(6) 0.2023(4) 0.102 Uiso 1 calc R .
C22' C 0.4072(6) 0.2244(5) 0.2335(5) 0.089(3) Uani 1 d . .
C23' C 0.4854(5) 0.2336(5) 0.2555(4) 0.076(2) Uani 1 d . .
H23B H 0.5138(5) 0.1975(5) 0.2638(4) 0.092 Uiso 1 calc R .
C24' C 0.6062(5) 0.3062(4) 0.2898(3) 0.064(2) Uani 1 d . .
O24' O 0.6364(3) 0.3602(3) 0.3106(2) 0.0638(12) Uani 1 d . .
O25' O 0.6466(3) 0.2531(3) 0.2886(3) 0.0728(14) Uani 1 d . .
C26' C 0.3579(5) 0.4004(6) 0.2111(5) 0.089(3) Uani 1 d . .
H26B H 0.3947(5) 0.4269(6) 0.1959(5) 0.107 Uiso 1 calc R .
C27' C 0.2880(7) 0.3827(8) 0.1700(6) 0.125(5) Uani 1 d . .
H27D H 0.2629(7) 0.4222(8) 0.1620(6) 0.187 Uiso 1 calc R .
H27E H 0.2515(7) 0.3549(8) 0.1830(6) 0.187 Uiso 1 calc R .
H27F H 0.3043(7) 0.3596(8) 0.1386(6) 0.187 Uiso 1 calc R .
C28' C 0.3369(8) 0.4427(8) 0.2597(6) 0.121(5) Uani 1 d . .
H28D H 0.3834(8) 0.4531(8) 0.2853(6) 0.182 Uiso 1 calc R .
H28E H 0.2987(8) 0.4191(8) 0.2747(6) 0.182 Uiso 1 calc R .
H28F H 0.3153(8) 0.4828(8) 0.2500(6) 0.182 Uiso 1 calc R .
C29' C 0.3653(8) 0.1559(7) 0.2234(8) 0.124(5) Uani 1 d . .
H29B H 0.3113(8) 0.1639(7) 0.2083(8) 0.149 Uiso 1 calc R .
C30' C 0.3921(15) 0.1112(9) 0.1837(8) 0.169(8) Uani 1 d U .
H30D H 0.3949(15) 0.1323(9) 0.1530(8) 0.253 Uiso 1 calc R .
H30E H 0.3563(15) 0.0733(9) 0.1744(8) 0.253 Uiso 1 calc R .
H30F H 0.4435(15) 0.0975(9) 0.1966(8) 0.253 Uiso 1 calc R .
C31' C 0.3563(15) 0.1324(10) 0.2760(10) 0.188(10) Uani 1 d U .
H31D H 0.3377(15) 0.1675(10) 0.2992(10) 0.282 Uiso 1 calc R .
H31E H 0.4064(15) 0.1195(10) 0.2921(10) 0.282 Uiso 1 calc R .
H31F H 0.3192(15) 0.0953(10) 0.2698(10) 0.282 Uiso 1 calc R .
C32' C 0.8795(5) 0.5783(4) 0.2988(4) 0.065(2) Uani 1 d . .
C33' C 0.8557(4) 0.5702(4) 0.2443(3) 0.059(2) Uani 1 d . .
O33' O 0.7961(3) 0.5261(3) 0.2206(2) 0.0581(11) Uani 1 d . .
C34' C 0.8904(5) 0.6092(5) 0.2122(4) 0.071(2) Uani 1 d . .
C35' C 0.9490(6) 0.6540(5) 0.2372(5) 0.084(3) Uani 1 d . .
H35B H 0.9739(6) 0.6790(5) 0.2164(5) 0.101 Uiso 1 calc R .
C36' C 0.9740(6) 0.6648(5) 0.2924(5) 0.091(3) Uani 1 d . .
C37' C 0.9366(6) 0.6277(5) 0.3222(4) 0.083(3) Uani 1 d . .
H37B H 0.9494(6) 0.6354(5) 0.3588(4) 0.100 Uiso 1 calc R .
C38' C 0.8455(4) 0.5347(4) 0.3309(3) 0.060(2) Uani 1 d . .
O38' O 0.8164(3) 0.4786(3) 0.3126(2) 0.0633(12) Uani 1 d . .
O39' O 0.8493(4) 0.5568(4) 0.3815(2) 0.083(2) Uani 1 d . .
C40' C 0.8619(6) 0.6016(5) 0.1528(4) 0.079(2) Uani 1 d . .
H40B H 0.8043(6) 0.5980(5) 0.1488(4) 0.095 Uiso 1 calc R .
C41' C 0.8872(10) 0.5381(7) 0.1233(5) 0.116(4) Uani 1 d . .
H41D H 0.8726(10) 0.5015(7) 0.1400(5) 0.174 Uiso 1 calc R .
H41E H 0.9433(10) 0.5403(7) 0.1240(5) 0.174 Uiso 1 calc R .
H41F H 0.8616(10) 0.5324(7) 0.0873(5) 0.174 Uiso 1 calc R .
C42' C 0.8824(10) 0.6627(8) 0.1294(7) 0.130(5) Uani 1 d . .
H42D H 0.8650(10) 0.7011(8) 0.1498(7) 0.195 Uiso 1 calc R .
H42E H 0.8568(10) 0.6588(8) 0.0935(7) 0.195 Uiso 1 calc R .
H42F H 0.9384(10) 0.6668(8) 0.1302(7) 0.195 Uiso 1 calc R .
C43' C 1.0378(7) 0.7165(6) 0.3189(6) 0.117(5) Uani 1 d D .
H43B H 1.0337(7) 0.7273(6) 0.3567(6) 0.140 Uiso 0.55 calc PR 1
H43E H 1.0197(7) 0.7373(6) 0.3505(6) 0.140 Uiso 0.45 d PR 2
C44' C 1.0300(14) 0.7801(9) 0.2922(10) 0.118(8) Uani 0.55 d PDU 1
H44D H 1.0706(14) 0.8122(9) 0.3093(10) 0.177 Uiso 0.55 calc PR 1
H44E H 0.9793(14) 0.7978(9) 0.2953(10) 0.177 Uiso 0.55 calc PR 1
H44F H 1.0353(14) 0.7694(9) 0.2554(10) 0.177 Uiso 0.55 calc PR 1
C45' C 1.1182(9) 0.6870(12) 0.3121(13) 0.130(9) Uani 0.55 d PDU 1
H45D H 1.1597(9) 0.7186(12) 0.3285(13) 0.194 Uiso 0.55 calc PR 1
H45E H 1.1218(9) 0.6763(12) 0.2751(13) 0.194 Uiso 0.55 calc PR 1
H45F H 1.1231(9) 0.6478(12) 0.3285(13) 0.194 Uiso 0.55 calc PR 1
C44B C 1.0669(27) 0.7690(25) 0.2877(24) 0.203(29) Uiso 0.45 d PD 2
H44M H 1.1069(27) 0.7975(25) 0.3101(24) 0.305 Uiso 0.45 calc PR 2
H44N H 1.0236(27) 0.7946(25) 0.2759(24) 0.305 Uiso 0.45 calc PR 2
H44O H 1.0883(27) 0.7474(25) 0.2576(24) 0.305 Uiso 0.45 calc PR 2
C45B C 1.1100(18) 0.6804(19) 0.3428(16) 0.138(13) Uiso 0.45 d PD 2
H45M H 1.1509(18) 0.7124(19) 0.3597(16) 0.207 Uiso 0.45 calc PR 2
H45N H 1.1293(18) 0.6517(19) 0.3151(16) 0.207 Uiso 0.45 calc PR 2
H45O H 1.0945(18) 0.6548(19) 0.3684(16) 0.207 Uiso 0.45 calc PR 2
C46' C 0.9025(5) 0.3290(5) 0.2735(4) 0.068(2) Uani 1 d . .
C47' C 0.9291(4) 0.3804(4) 0.2476(3) 0.060(2) Uani 1 d . .
O47' O 0.8760(3) 0.4206(3) 0.2249(2) 0.0581(11) Uani 1 d . .
C48' C 1.0079(4) 0.3893(5) 0.2429(3) 0.067(2) Uani 1 d . .
C49' C 1.0600(5) 0.3463(5) 0.2648(4) 0.080(2) Uani 1 d . .
H49B H 1.1131(5) 0.3523(5) 0.2621(4) 0.095 Uiso 1 calc R .
C50' C 1.0383(5) 0.2951(5) 0.2902(4) 0.079(2) Uani 1 d . .
C51' C 0.9590(5) 0.2871(5) 0.2942(4) 0.074(2) Uani 1 d . .
H51B H 0.9426(5) 0.2530(5) 0.3110(4) 0.088 Uiso 1 calc R .
C52' C 0.8194(5) 0.3168(4) 0.2768(4) 0.065(2) Uani 1 d . .
O52' O 0.7967(4) 0.2719(3) 0.2993(3) 0.086(2) Uani 1 d . .
O53' O 0.7673(3) 0.3545(3) 0.2556(2) 0.0607(12) Uani 1 d . .
C54' C 1.0340(5) 0.4445(5) 0.2159(4) 0.070(2) Uani 1 d . .
H54B H 0.9883(5) 0.4717(5) 0.2096(4) 0.084 Uiso 1 calc R .
C55' C 1.0565(11) 0.4196(7) 0.1625(6) 0.131(5) Uani 1 d U .
H55D H 1.0727(11) 0.4562(7) 0.1465(6) 0.196 Uiso 1 calc R .
H55E H 1.0120(11) 0.3963(7) 0.1402(6) 0.196 Uiso 1 calc R .
H55F H 1.0991(11) 0.3903(7) 0.1666(6) 0.196 Uiso 1 calc R .
C56' C 1.0996(11) 0.4898(8) 0.2494(7) 0.143(6) Uani 1 d U .
H56D H 1.1135(11) 0.5239(8) 0.2300(7) 0.215 Uiso 1 calc R .
H56E H 1.1449(11) 0.4646(8) 0.2579(7) 0.215 Uiso 1 calc R .
H56F H 1.0818(11) 0.5094(8) 0.2815(7) 0.215 Uiso 1 calc R .
C57' C 1.0970(6) 0.2489(6) 0.3136(5) 0.097(3) Uani 1 d D .
H57B H 1.0705(6) 0.2227(6) 0.3354(5) 0.116 Uiso 0.70 calc PR 1
H57E H 1.1366(6) 0.2616(6) 0.2936(5) 0.116 Uiso 0.30 d PR 2
C58' C 1.1703(10) 0.2844(8) 0.3477(9) 0.129(7) Uani 0.70 d PDU 1
H58D H 1.2046(10) 0.2524(8) 0.3612(9) 0.194 Uiso 0.70 calc PR 1
H58E H 1.1547(10) 0.3133(8) 0.3768(9) 0.194 Uiso 0.70 calc PR 1
H58F H 1.1975(10) 0.3098(8) 0.3267(9) 0.194 Uiso 0.70 calc PR 1
C59' C 1.1252(16) 0.2013(10) 0.2685(7) 0.155(11) Uani 0.70 d PDU 1
H59D H 1.1622(16) 0.1722(10) 0.2834(7) 0.233 Uiso 0.70 calc PR 1
H59E H 1.1500(16) 0.2264(10) 0.2460(7) 0.233 Uiso 0.70 calc PR 1
H59F H 1.0808(16) 0.1758(10) 0.2480(7) 0.233 Uiso 0.70 calc PR 1
C58B C 1.1363(71) 0.2498(33) 0.3714(16) 0.291(67) Uiso 0.30 d PD 2
H58M H 1.1708(71) 0.2138(33) 0.3733(16) 0.437 Uiso 0.30 calc PR 2
H58N H 1.0964(71) 0.2456(33) 0.3935(16) 0.437 Uiso 0.30 calc PR 2
H58O H 1.1661(71) 0.2908(33) 0.3834(16) 0.437 Uiso 0.30 calc PR 2
C59B C 1.0896(33) 0.1779(12) 0.2835(18) 0.111(15) Uiso 0.30 d PD 2
H59M H 1.1282(33) 0.1516(12) 0.3003(18) 0.167 Uiso 0.30 calc PR 2
H59N H 1.0981(33) 0.1787(12) 0.2475(18) 0.167 Uiso 0.30 calc PR 2
H59O H 1.0378(33) 0.1593(12) 0.2838(18) 0.167 Uiso 0.30 calc PR 2
W1" W 0.69619(2) 0.80313(2) -0.024495(14) 0.05537(8) Uani 1 d . .
W2" W 0.88081(2) 0.76283(2) -0.082338(14) 0.05975(8) Uani 1 d . .
O1" O 0.6706(3) 0.8775(3) -0.0419(3) 0.0706(14) Uani 1 d . .
O2" O 0.8523(3) 0.7393(3) -0.1474(2) 0.0722(14) Uani 1 d . .
O3" O 0.7820(3) 0.7889(3) -0.0636(2) 0.0643(13) Uani 1 d . .
C4" C 0.7148(5) 0.7894(4) 0.1083(3) 0.064(2) Uani 1 d . .
C5" C 0.6395(4) 0.7806(4) 0.0774(3) 0.061(2) Uani 1 d . .
O5" O 0.6267(3) 0.7956(3) 0.0280(2) 0.0635(13) Uani 1 d . .
C6" C 0.5752(5) 0.7573(5) 0.0995(4) 0.072(2) Uani 1 d . .
C7" C 0.5888(5) 0.7425(5) 0.1502(4) 0.075(2) Uani 1 d . .
H7"A H 0.5467(5) 0.7267(5) 0.1647(4) 0.091 Uiso 1 calc R .
C8" C 0.6641(5) 0.7502(5) 0.1815(3) 0.070(2) Uani 1 d . .
C9" C 0.7252(5) 0.7742(5) 0.1599(4) 0.071(2) Uani 1 d . .
H9"A H 0.7749(5) 0.7807(5) 0.1801(4) 0.085 Uiso 1 calc R .
C10" C 0.7823(5) 0.8166(4) 0.0876(3) 0.064(2) Uani 1 d . .
O10" O 0.8476(3) 0.8270(4) 0.1155(2) 0.082(2) Uani 1 d . .
O11" O 0.7732(3) 0.8320(3) 0.0398(2) 0.0654(13) Uani 1 d . .
C12" C 0.4934(5) 0.7501(6) 0.0670(4) 0.087(3) Uani 1 d D .
H12C H 0.4961(5) 0.7643(6) 0.0326(4) 0.105 Uiso 0.65 calc PR 1
H12D H 0.5016(5) 0.7426(6) 0.0306(4) 0.105 Uiso 0.35 d PR 2
C13" C 0.4348(9) 0.7925(11) 0.0960(9) 0.136(9) Uani 0.65 d PD 1
H13G H 0.3837(9) 0.7873(11) 0.0750(9) 0.204 Uiso 0.65 calc PR 1
H13H H 0.4526(9) 0.8380(11) 0.1014(9) 0.204 Uiso 0.65 calc PR 1
H13I H 0.4318(9) 0.7784(11) 0.1297(9) 0.204 Uiso 0.65 calc PR 1
C14" C 0.4631(12) 0.6767(7) 0.0584(11) 0.133(9) Uani 0.65 d PD 1
H14G H 0.4115(12) 0.6724(7) 0.0379(11) 0.199 Uiso 0.65 calc PR 1
H14H H 0.4605(12) 0.6626(7) 0.0921(11) 0.199 Uiso 0.65 calc PR 1
H14I H 0.4984(12) 0.6498(7) 0.0399(11) 0.199 Uiso 0.65 calc PR 1
C13C C 0.4526(28) 0.8167(13) 0.0720(24) 0.144(20) Uiso 0.35 d PD 2
H13J H 0.4012(28) 0.8113(13) 0.0513(24) 0.216 Uiso 0.35 calc PR 2
H13K H 0.4835(28) 0.8491(13) 0.0594(24) 0.216 Uiso 0.35 calc PR 2
H13L H 0.4477(28) 0.8310(13) 0.1085(24) 0.216 Uiso 0.35 calc PR 2
C14C C 0.4351(26) 0.6939(17) 0.0737(28) 0.145(23) Uiso 0.35 d PD 2
H14J H 0.3865(26) 0.6961(17) 0.0505(28) 0.218 Uiso 0.35 calc PR 2
H14K H 0.4250(26) 0.6989(17) 0.1097(28) 0.218 Uiso 0.35 calc PR 2
H14L H 0.4575(26) 0.6520(17) 0.0649(28) 0.218 Uiso 0.35 calc PR 2
C15" C 0.6725(5) 0.7312(6) 0.2376(4) 0.078(2) Uani 1 d . .
H15C H 0.6278(5) 0.7493(6) 0.2538(4) 0.094 Uiso 1 calc R .
C16" C 0.6662(8) 0.6567(7) 0.2360(5) 0.104(3) Uani 1 d . .
H16G H 0.6188(8) 0.6392(7) 0.2135(5) 0.156 Uiso 1 calc R .
H16H H 0.6649(8) 0.6466(7) 0.2711(5) 0.156 Uiso 1 calc R .
H16I H 0.7109(8) 0.6372(7) 0.2224(5) 0.156 Uiso 1 calc R .
C17" C 0.7473(7) 0.7615(9) 0.2730(5) 0.120(5) Uani 1 d U .
H17G H 0.7496(7) 0.8084(9) 0.2732(5) 0.180 Uiso 1 calc R .
H17H H 0.7926(7) 0.7428(9) 0.2597(5) 0.180 Uiso 1 calc R .
H17I H 0.7466(7) 0.7522(9) 0.3084(5) 0.180 Uiso 1 calc R .
C18" C 0.6082(5) 0.6435(4) -0.0498(3) 0.065(2) Uani 1 d . .
C19" C 0.5741(4) 0.6961(4) -0.0727(3) 0.060(2) Uani 1 d . .
O19" O 0.6181(3) 0.7522(3) -0.0738(2) 0.0604(12) Uani 1 d . .
C20" C 0.4943(4) 0.6919(4) -0.0969(3) 0.061(2) Uani 1 d . .
C21" C 0.4534(5) 0.6321(5) -0.0971(4) 0.076(2) Uani 1 d . .
H21C H 0.4010(5) 0.6275(5) -0.1129(4) 0.091 Uiso 1 calc R .
C22" C 0.4868(6) 0.5777(5) -0.0746(5) 0.087(3) Uani 1 d . .
C23" C 0.5641(6) 0.5840(5) -0.0522(5) 0.083(3) Uani 1 d . .
H23C H 0.5879(6) 0.5487(5) -0.0384(5) 0.099 Uiso 1 calc R .
C24" C 0.6904(5) 0.6492(4) -0.0242(4) 0.066(2) Uani 1 d . .
O24" O 0.7271(3) 0.7028(3) -0.0078(2) 0.0623(12) Uani 1 d . .
O25" O 0.7235(4) 0.5937(3) -0.0196(3) 0.083(2) Uani 1 d . .
C26" C 0.4604(5) 0.7495(5) -0.1191(3) 0.068(2) Uani 1 d . .
H26C H 0.4974(5) 0.7651(5) -0.1408(3) 0.081 Uiso 1 calc R .
C27" C 0.3797(5) 0.7310(6) -0.1556(4) 0.085(3) Uani 1 d . .
H27G H 0.3597(5) 0.7696(6) -0.1692(4) 0.127 Uiso 1 calc R .
H27H H 0.3427(5) 0.7143(6) -0.1355(4) 0.127 Uiso 1 calc R .
H27I H 0.3872(5) 0.6979(6) -0.1846(4) 0.127 Uiso 1 calc R .
C28" C 0.4499(6) 0.8057(5) -0.0764(5) 0.092(3) Uani 1 d . .
H28G H 0.4278(6) 0.8420(5) -0.0924(5) 0.138 Uiso 1 calc R .
H28H H 0.5000(6) 0.8196(5) -0.0559(5) 0.138 Uiso 1 calc R .
H28I H 0.4150(6) 0.7913(5) -0.0538(5) 0.138 Uiso 1 calc R .
C29" C 0.4390(7) 0.5129(6) -0.0765(6) 0.113(4) Uani 1 d . .
H29C H 0.4704(7) 0.4867(6) -0.0529(6) 0.136 Uiso 1 calc R .
C30" C 0.4289(13) 0.4747(8) -0.1293(8) 0.163(8) Uani 1 d . .
H30G H 0.4795(13) 0.4686(8) -0.1407(8) 0.245 Uiso 1 calc R .
H30H H 0.3967(13) 0.4980(8) -0.1535(8) 0.245 Uiso 1 calc R .
H30I H 0.4040(13) 0.4325(8) -0.1286(8) 0.245 Uiso 1 calc R .
C31" C 0.3628(8) 0.5260(8) -0.0540(6) 0.124(5) Uani 1 d . .
H31G H 0.3743(8) 0.5513(8) -0.0193(6) 0.186 Uiso 1 calc R .
H31H H 0.3366(8) 0.4847(8) -0.0518(6) 0.186 Uiso 1 calc R .
H31I H 0.3293(8) 0.5502(8) -0.0767(6) 0.186 Uiso 1 calc R .
C32" C 1.0065(5) 0.8866(4) -0.0050(4) 0.069(2) Uani 1 d . .
C33" C 0.9898(5) 0.8830(5) -0.0593(4) 0.072(2) Uani 1 d . .
O33" O 0.9263(3) 0.8468(3) -0.0871(2) 0.0703(14) Uani 1 d . .
C34" C 1.0353(6) 0.9191(5) -0.0870(4) 0.082(3) Uani 1 d . .
C35" C 1.1006(6) 0.9568(6) -0.0570(5) 0.097(3) Uani 1 d . .
H35C H 1.1328(6) 0.9801(6) -0.0748(5) 0.116 Uiso 1 calc R .
C36" C 1.1191(6) 0.9611(6) -0.0036(5) 0.090(3) Uani 1 d . .
C37" C 1.0714(6) 0.9265(5) 0.0233(4) 0.080(2) Uani 1 d . .
H37C H 1.0822(6) 0.9295(5) 0.0599(4) 0.096 Uiso 1 calc R .
C38" C 0.9577(5) 0.8499(5) 0.0241(4) 0.070(2) Uani 1 d . .
O38" O 0.9158(3) 0.8004(3) 0.0035(2) 0.0660(13) Uani 1 d . .
O39" O 0.9601(4) 0.8710(4) 0.0746(3) 0.086(2) Uani 1 d . .
C40" C 1.0168(7) 0.9138(6) -0.1464(5) 0.100(3) Uani 1 d D .
H40C H 0.9597(7) 0.9065(6) -0.1564(5) 0.120 Uiso 0.55 calc PR 1
H40D H 0.9711(7) 0.8830(6) -0.1578(5) 0.120 Uiso 0.45 d PR 2
C41" C 1.0570(19) 0.8539(10) -0.1727(10) 0.133(11) Uani 0.55 d PD 1
H41G H 1.0451(19) 0.8508(10) -0.2105(10) 0.200 Uiso 0.55 calc PR 1
H41H H 1.0381(19) 0.8144(10) -0.1617(10) 0.200 Uiso 0.55 calc PR 1
H41I H 1.1130(19) 0.8594(10) -0.1623(10) 0.200 Uiso 0.55 calc PR 1
C42" C 1.0418(21) 0.9783(8) -0.1650(10) 0.120(9) Uani 0.55 d PD 1
H42G H 1.0296(21) 0.9740(8) -0.2028(10) 0.180 Uiso 0.55 calc PR 1
H42H H 1.0974(21) 0.9869(8) -0.1546(10) 0.180 Uiso 0.55 calc PR 1
H42I H 1.0139(21) 1.0141(8) -0.1491(10) 0.180 Uiso 0.55 calc PR 1
C41C C 1.0877(24) 0.8835(23) -0.1712(22) 0.176(23) Uiso 0.45 d PD 2
H41J H 1.0766(24) 0.8799(23) -0.2091(22) 0.264 Uiso 0.45 calc PR 2
H41K H 1.0961(24) 0.8405(23) -0.1613(22) 0.264 Uiso 0.45 calc PR 2
H41L H 1.1341(24) 0.9115(23) -0.1586(22) 0.264 Uiso 0.45 calc PR 2
C42C C 0.9939(31) 0.9766(19) -0.1709(23) 0.190(28) Uiso 0.45 d PD 2
H42J H 0.9838(31) 0.9658(19) -0.2088(23) 0.285 Uiso 0.45 calc PR 2
H42K H 1.0363(31) 1.0094(19) -0.1611(23) 0.285 Uiso 0.45 calc PR 2
H42L H 0.9473(31) 0.9935(19) -0.1581(23) 0.285 Uiso 0.45 calc PR 2
C43" C 1.1938(6) 1.0001(5) 0.0237(4) 0.100(4) Uani 1 d D .
H43C H 1.1914(6) 1.0435(5) 0.0118(4) 0.121 Uiso 0.50 calc PR 1
H43F H 1.2033(6) 1.0358(5) 0.0046(4) 0.121 Uiso 0.50 d PR 2
C44" C 1.2681(17) 0.9685(20) 0.0055(16) 0.133(15) Uani 0.50 d PDU 1
H44G H 1.3141(17) 0.9942(20) 0.0234(16) 0.200 Uiso 0.50 calc PR 1
H44H H 1.2656(17) 0.9673(20) -0.0320(16) 0.200 Uiso 0.50 calc PR 1
H44I H 1.2708(17) 0.9244(20) 0.0140(16) 0.200 Uiso 0.50 calc PR 1
C45" C 1.2012(18) 1.0130(16) 0.0845(5) 0.085(8) Uani 0.50 d PDU 1
H45G H 1.2496(18) 1.0377(16) 0.0988(5) 0.128 Uiso 0.50 calc PR 1
H45H H 1.2012(18) 0.9716(16) 0.0980(5) 0.128 Uiso 0.50 calc PR 1
H45I H 1.1576(18) 1.0376(16) 0.0948(5) 0.128 Uiso 0.50 calc PR 1
C44C C 1.2636(19) 0.9533(21) 0.0234(18) 0.148(19) Uani 0.50 d PDU 2
H44P H 1.3112(19) 0.9773(21) 0.0405(18) 0.222 Uiso 0.50 calc PR 2
H44Q H 1.2692(19) 0.9363(21) -0.0125(18) 0.222 Uiso 0.50 calc PR 2
H44R H 1.2535(19) 0.9173(21) 0.0420(18) 0.222 Uiso 0.50 calc PR 2
C45C C 1.1915(26) 1.0319(16) 0.0816(7) 0.096(11) Uani 0.50 d PDU 2
H45P H 1.2407(26) 1.0553(16) 0.0956(7) 0.144 Uiso 0.50 calc PR 2
H45Q H 1.1828(26) 0.9979(16) 0.1026(7) 0.144 Uiso 0.50 calc PR 2
H45R H 1.1495(26) 1.0620(16) 0.0826(7) 0.144 Uiso 0.50 calc PR 2
C46" C 0.9918(5) 0.6558(5) -0.0148(4) 0.075(2) Uani 1 d . .
C47" C 1.0286(5) 0.6972(5) -0.0403(4) 0.070(2) Uani 1 d . .
O47" O 0.9876(3) 0.7341(3) -0.0761(2) 0.0718(15) Uani 1 d . .
C48" C 1.1126(5) 0.7054(5) -0.0337(4) 0.080(2) Uani 1 d . .
C49" C 1.1515(6) 0.6685(7) 0.0029(5) 0.096(3) Uani 1 d . .
H49C H 1.2062(6) 0.6729(7) 0.0092(5) 0.116 Uiso 1 calc R .
C50" C 1.1164(6) 0.6267(7) 0.0302(5) 0.101(3) Uani 1 d . .
C51" C 1.0339(6) 0.6186(7) 0.0205(5) 0.093(3) Uani 1 d . .
H51C H 1.0077(6) 0.5891(7) 0.0372(5) 0.112 Uiso 1 calc R .
C52" C 0.9050(5) 0.6440(5) -0.0250(4) 0.076(2) Uani 1 d . .
O52" O 0.8716(4) 0.6020(4) -0.0039(3) 0.092(2) Uani 1 d . .
O53" O 0.8621(3) 0.6790(3) -0.0567(2) 0.0650(13) Uani 1 d . .
C54" C 1.1523(6) 0.7505(6) -0.0644(5) 0.095(3) Uani 1 d . .
H54C H 1.1208(6) 0.7896(6) -0.0660(5) 0.113 Uiso 1 calc R .
C55" C 1.1526(8) 0.7177(8) -0.1206(6) 0.118(5) Uani 1 d . .
H55G H 1.1780(8) 0.7470(8) -0.1396(6) 0.177 Uiso 1 calc R .
H55H H 1.0994(8) 0.7076(8) -0.1376(6) 0.177 Uiso 1 calc R .
H55I H 1.1807(8) 0.6777(8) -0.1204(6) 0.177 Uiso 1 calc R .
C56" C 1.2352(7) 0.7740(8) -0.0380(6) 0.117(4) Uani 1 d . .
H56G H 1.2577(7) 0.8025(8) -0.0591(6) 0.175 Uiso 1 calc R .
H56H H 1.2672(7) 0.7366(8) -0.0348(6) 0.175 Uiso 1 calc R .
H56I H 1.2328(7) 0.7979(8) -0.0034(6) 0.175 Uiso 1 calc R .
C57" C 1.1590(8) 0.5868(11) 0.0712(7) 0.156(7) Uani 1 d D .
H57C H 1.1340(8) 0.5423(11) 0.0633(7) 0.188 Uiso 0.65 calc PR 1
H57F H 1.1258(8) 0.5541(11) 0.0816(7) 0.188 Uiso 0.35 d PR 2
C58" C 1.2468(11) 0.5785(19) 0.0664(13) 0.178(15) Uani 0.65 d PD 1
H58G H 1.2522(11) 0.5618(19) 0.0304(13) 0.267 Uiso 0.65 calc PR 1
H58H H 1.2681(11) 0.5479(19) 0.0891(13) 0.267 Uiso 0.65 calc PR 1
H58I H 1.2750(11) 0.6204(19) 0.0767(13) 0.267 Uiso 0.65 calc PR 1
C59" C 1.1473(16) 0.6135(17) 0.1284(7) 0.158(12) Uani 0.65 d PD 1
H59G H 1.0921(16) 0.6181(17) 0.1300(7) 0.238 Uiso 0.65 calc PR 1
H59H H 1.1747(16) 0.6557(17) 0.1391(7) 0.238 Uiso 0.65 calc PR 1
H59I H 1.1678(16) 0.5832(17) 0.1515(7) 0.238 Uiso 0.65 calc PR 1
C58C C 1.2204(32) 0.5513(36) 0.0400(31) 0.201(39) Uiso 0.35 d PD 2
H58P H 1.2511(32) 0.5243(36) 0.0619(31) 0.301 Uiso 0.35 calc PR 2
H58Q H 1.2544(32) 0.5835(36) 0.0297(31) 0.301 Uiso 0.35 calc PR 2
H58R H 1.1936(32) 0.5239(36) 0.0089(31) 0.301 Uiso 0.35 calc PR 2
C59C C 1.2016(34) 0.6469(24) 0.1090(24) 0.183(25) Uiso 0.35 d PD 2
H59P H 1.2327(34) 0.6318(24) 0.1385(24) 0.275 Uiso 0.35 calc PR 2
H59Q H 1.1632(34) 0.6762(24) 0.1216(24) 0.275 Uiso 0.35 calc PR 2
H59R H 1.2352(34) 0.6700(24) 0.0902(24) 0.275 Uiso 0.35 calc PR 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 W1 O3 98.2(3) . . ?
O1 W1 O19 97.1(3) . . ?
O3 W1 O19 98.3(2) . . ?
O1 W1 O5 99.5(3) . . ?
O3 W1 O5 161.4(2) . . ?
O19 W1 O5 85.3(2) . . ?
O1 W1 O11 101.4(3) . . ?
O3 W1 O11 88.8(2) . . ?
O19 W1 O11 159.0(2) . . ?
O5 W1 O11 82.0(2) . . ?
O1 W1 O24 176.5(3) . . ?
O3 W1 O24 80.3(2) . . ?
O19 W1 O24 80.1(2) . . ?
O5 W1 O24 82.4(2) . . ?
O11 W1 O24 81.8(2) . . ?
O2 W2 O3 98.6(3) . . ?
O2 W2 O33 97.0(3) . . ?
O3 W2 O33 97.5(2) . . ?
O2 W2 O47 99.0(3) . . ?
O3 W2 O47 161.2(2) . . ?
O33 W2 O47 86.8(2) . . ?
O2 W2 O53 100.4(3) . . ?
O3 W2 O53 88.1(2) . . ?
O33 W2 O53 160.7(2) . . ?
O47 W2 O53 82.3(2) . . ?
O2 W2 O38 176.6(3) . . ?
O3 W2 O38 80.2(2) . . ?
O33 W2 O38 80.0(2) . . ?
O47 W2 O38 82.5(2) . . ?
O53 W2 O38 82.8(2) . . ?
W1 O3 W2 162.4(3) . . ?
C9 C4 C5 119.6(8) . . ?
C9 C4 C10 118.8(9) . . ?
C5 C4 C10 121.5(8) . . ?
O5 C5 C4 121.9(7) . . ?
O5 C5 C6 117.6(9) . . ?
C4 C5 C6 120.5(8) . . ?
C5 O5 W1 133.6(5) . . ?
C7 C6 C5 115.8(10) . . ?
C7 C6 C12 125.6(9) . . ?
C5 C6 C12 118.6(9) . . ?
C8 C7 C6 124.6(10) . . ?
C9 C8 C7 117.9(10) . . ?
C9 C8 C15 119.5(11) . . ?
C7 C8 C15 122.5(11) . . ?
C8 C9 C4 121.5(11) . . ?
O10 C10 O11 120.7(8) . . ?
O10 C10 C4 121.4(9) . . ?
O11 C10 C4 117.9(9) . . ?
C10 O11 W1 135.3(6) . . ?
C6 C12 C14 112.7(11) . . ?
C6 C12 C13 109.8(11) . . ?
C14 C12 C13 110.2(13) . . ?
C8 C15 C17 111.4(14) . . ?
C8 C15 C16A 119.3(27) . . ?
C8 C15 C17A 103.3(15) . . ?
C16A C15 C17A 110.9(14) . . ?
C8 C15 C16 110.8(11) . . ?
C17 C15 C16 109.1(12) . . ?
C19 C18 C23 118.4(8) . . ?
C19 C18 C24 120.8(7) . . ?
C23 C18 C24 120.7(8) . . ?
O19 C19 C20 117.5(8) . . ?
O19 C19 C18 120.4(7) . . ?
C20 C19 C18 122.1(8) . . ?
C19 O19 W1 133.4(5) . . ?
C19 C20 C21 116.5(9) . . ?
C19 C20 C26 119.6(8) . . ?
C21 C20 C26 123.9(9) . . ?
C22 C21 C20 123.7(9) . . ?
C21 C22 C23 118.5(9) . . ?
C21 C22 C29 120.9(9) . . ?
C23 C22 C29 120.6(10) . . ?
C22 C23 C18 120.8(9) . . ?
O24 C24 O25 120.7(7) . . ?
O24 C24 C18 122.7(7) . . ?
O25 C24 C18 116.6(7) . . ?
C24 O24 W1 129.2(5) . . ?
C20 C26 C27 112.7(13) . . ?
C20 C26 C28 111.4(13) . . ?
C27 C26 C28 112.3(12) . . ?
C20 C26 C28A 119.2(21) . . ?
C20 C26 C27A 113.1(23) . . ?
C28A C26 C27A 110.8(14) . . ?
C31 C29 C30 114.5(15) . . ?
C31 C29 C22 111.9(11) . . ?
C30 C29 C22 114.2(10) . . ?
C33 C32 C37 119.9(8) . . ?
C33 C32 C38 121.0(8) . . ?
C37 C32 C38 119.1(8) . . ?
O33 C33 C32 121.3(7) . . ?
O33 C33 C34 117.7(8) . . ?
C32 C33 C34 121.0(8) . . ?
C33 O33 W2 135.3(5) . . ?
C35 C34 C33 115.8(9) . . ?
C35 C34 C40 125.1(8) . . ?
C33 C34 C40 119.1(8) . . ?
C36 C35 C34 124.8(9) . . ?
C35 C36 C37 119.0(10) . . ?
C35 C36 C43 121.5(10) . . ?
C37 C36 C43 119.5(12) . . ?
C36 C37 C32 119.5(10) . . ?
O38 C38 O39 120.0(8) . . ?
O38 C38 C32 122.6(8) . . ?
O39 C38 C32 117.4(8) . . ?
C38 O38 W2 129.6(5) . . ?
C34 C40 C42 113.6(8) . . ?
C34 C40 C41 109.9(9) . . ?
C42 C40 C41 108.6(8) . . ?
C36 C43 C44 113.8(15) . . ?
C36 C43 C44A 115.8(22) . . ?
C36 C43 C45 111.3(15) . . ?
C44 C43 C45 111.1(13) . . ?
C36 C43 C45A 115.6(23) . . ?
C44A C43 C45A 113.1(15) . . ?
C51 C46 C47 119.5(8) . . ?
C51 C46 C52 118.6(8) . . ?
C47 C46 C52 121.8(8) . . ?
O47 C47 C48 117.7(8) . . ?
O47 C47 C46 121.0(7) . . ?
C48 C47 C46 121.2(9) . . ?
C47 O47 W2 131.9(5) . . ?
C49 C48 C47 116.9(9) . . ?
C49 C48 C54 122.5(9) . . ?
C47 C48 C54 120.5(9) . . ?
C48 C49 C50 124.9(9) . . ?
C49 C50 C51 115.8(10) . . ?
C49 C50 C57 119.2(10) . . ?
C51 C50 C57 125.0(11) . . ?
C46 C51 C50 121.5(9) . . ?
O52 C52 O53 119.8(7) . . ?
O52 C52 C46 121.3(8) . . ?
O53 C52 C46 118.8(7) . . ?
C52 O53 W2 133.7(5) . . ?
C48 C54 C56 113.6(11) . . ?
C48 C54 C55 112.5(11) . . ?
C56 C54 C55 109.7(11) . . ?
C48 C54 C56A 116.1(25) . . ?
C48 C54 C55A 113.1(21) . . ?
C56A C54 C55A 109.9(14) . . ?
C50 C57 C58 119.5(18) . . ?
C50 C57 C59 118.5(22) . . ?
C58 C57 C59 112.0(14) . . ?
C50 C57 C59A 115.3(16) . . ?
C50 C57 C58A 108.9(17) . . ?
C59A C57 C58A 111.6(14) . . ?
O1' W1' O3' 99.3(3) . . ?
O1' W1' O19' 96.1(3) . . ?
O3' W1' O19' 96.2(2) . . ?
O1' W1' O5' 99.7(3) . . ?
O3' W1' O5' 160.0(2) . . ?
O19' W1' O5' 87.7(3) . . ?
O1' W1' O11' 100.0(3) . . ?
O3' W1' O11' 88.7(2) . . ?
O19' W1' O11' 162.2(2) . . ?
O5' W1' O11' 82.1(2) . . ?
O1' W1' O24' 175.9(3) . . ?
O3' W1' O24' 80.0(2) . . ?
O19' W1' O24' 79.9(2) . . ?
O5' W1' O24' 81.4(2) . . ?
O11' W1' O24' 84.1(2) . . ?
O2' W2' O33' 96.4(3) . . ?
O2' W2' O3' 98.0(2) . . ?
O33' W2' O3' 98.3(2) . . ?
O2' W2' O47' 99.4(2) . . ?
O33' W2' O47' 85.7(2) . . ?
O3' W2' O47' 161.6(2) . . ?
O2' W2' O53' 99.7(3) . . ?
O33' W2' O53' 161.4(2) . . ?
O3' W2' O53' 88.7(2) . . ?
O47' W2' O53' 82.5(2) . . ?
O2' W2' O38' 176.4(2) . . ?
O33' W2' O38' 80.6(2) . . ?
O3' W2' O38' 80.7(2) . . ?
O47' W2' O38' 82.3(2) . . ?
O53' W2' O38' 83.7(2) . . ?
W1' O3' W2' 160.9(3) . . ?
C5' C4' C9' 119.8(9) . . ?
C5' C4' C10' 122.0(8) . . ?
C9' C4' C10' 118.2(8) . . ?
O5' C5' C4' 122.0(8) . . ?
O5' C5' C6' 118.2(9) . . ?
C4' C5' C6' 119.9(9) . . ?
C5' O5' W1' 132.5(5) . . ?
C7' C6' C5' 117.5(10) . . ?
C7' C6' C12' 121.7(9) . . ?
C5' C6' C12' 120.8(9) . . ?
C6' C7' C8' 124.8(10) . . ?
C9' C8' C7' 117.5(10) . . ?
C9' C8' C15' 118.0(13) . . ?
C7' C8' C15' 124.5(12) . . ?
C8' C9' C4' 120.6(10) . . ?
O10' C10' O11' 118.9(8) . . ?
O10' C10' C4' 122.7(8) . . ?
O11' C10' C4' 118.3(7) . . ?
C10' O11' W1' 134.5(5) . . ?
C14' C12' C13' 110.8(11) . . ?
C14' C12' C6' 111.2(10) . . ?
C13' C12' C6' 112.0(12) . . ?
C8' C15' C16' 114.8(15) . . ?
C8' C15' C16B 107.5(18) . . ?
C8' C15' C17B 130.1(23) . . ?
C16B C15' C17B 113.5(14) . . ?
C8' C15' C17' 110.6(14) . . ?
C16' C15' C17' 116.9(13) . . ?
C19' C18' C23' 118.7(8) . . ?
C19' C18' C24' 120.5(7) . . ?
C23' C18' C24' 120.7(8) . . ?
O19' C19' C18' 121.9(7) . . ?
O19' C19' C20' 116.6(8) . . ?
C18' C19' C20' 121.4(8) . . ?
C19' O19' W1' 136.4(5) . . ?
C21' C20' C19' 117.0(9) . . ?
C21' C20' C26' 124.4(8) . . ?
C19' C20' C26' 118.6(8) . . ?
C20' C21' C22' 123.4(9) . . ?
C23' C22' C21' 118.5(9) . . ?
C23' C22' C29' 121.5(11) . . ?
C21' C22' C29' 119.9(10) . . ?
C22' C23' C18' 120.9(10) . . ?
O24' C24' O25' 121.2(7) . . ?
O24' C24' C18' 123.3(8) . . ?
O25' C24' C18' 115.6(7) . . ?
C24' O24' W1' 129.8(5) . . ?
C27' C26' C20' 112.6(10) . . ?
C27' C26' C28' 111.8(10) . . ?
C20' C26' C28' 110.9(11) . . ?
C30' C29' C31' 118.3(17) . . ?
C30' C29' C22' 114.5(14) . . ?
C31' C29' C22' 110.0(14) . . ?
C33' C32' C37' 119.4(8) . . ?
C33' C32' C38' 119.8(7) . . ?
C37' C32' C38' 120.7(8) . . ?
O33' C33' C32' 121.1(7) . . ?
O33' C33' C34' 117.9(7) . . ?
C32' C33' C34' 120.9(7) . . ?
C33' O33' W2' 134.0(5) . . ?
C35' C34' C33' 116.6(9) . . ?
C35' C34' C40' 122.9(8) . . ?
C33' C34' C40' 120.4(8) . . ?
C34' C35' C36' 124.5(9) . . ?
C37' C36' C35' 116.9(9) . . ?
C37' C36' C43' 120.2(11) . . ?
C35' C36' C43' 122.9(10) . . ?
C36' C37' C32' 121.5(10) . . ?
O38' C38' O39' 120.2(7) . . ?
O38' C38' C32' 123.2(7) . . ?
O39' C38' C32' 116.6(7) . . ?
C38' O38' W2' 128.3(5) . . ?
C41' C40' C42' 113.5(10) . . ?
C41' C40' C34' 112.5(9) . . ?
C42' C40' C34' 111.9(10) . . ?
C36' C43' C45' 107.6(12) . . ?
C36' C43' C44B 120.2(27) . . ?
C36' C43' C45B 108.4(19) . . ?
C44B C43' C45B 108.9(14) . . ?
C36' C43' C44' 110.3(13) . . ?
C45' C43' C44' 109.3(12) . . ?
C51' C46' C47' 117.9(7) . . ?
C51' C46' C52' 119.8(8) . . ?
C47' C46' C52' 122.3(7) . . ?
O47' C47' C48' 118.6(7) . . ?
O47' C47' C46' 120.0(7) . . ?
C48' C47' C46' 121.4(7) . . ?
C47' O47' W2' 135.2(5) . . ?
C47' C48' C49' 117.2(8) . . ?
C47' C48' C54' 119.9(8) . . ?
C49' C48' C54' 122.9(8) . . ?
C50' C49' C48' 124.5(8) . . ?
C49' C50' C51' 117.1(8) . . ?
C49' C50' C57' 123.0(9) . . ?
C51' C50' C57' 119.9(9) . . ?
C50' C51' C46' 122.0(9) . . ?
O52' C52' O53' 118.9(7) . . ?
O52' C52' C46' 122.0(8) . . ?
O53' C52' C46' 119.1(7) . . ?
C52' O53' W2' 137.2(5) . . ?
C48' C54' C55' 112.0(9) . . ?
C48' C54' C56' 113.6(9) . . ?
C55' C54' C56' 110.6(11) . . ?
C50' C57' C58' 113.9(10) . . ?
C50' C57' C59B 113.9(22) . . ?
C50' C57' C58B 129.9(33) . . ?
C59B C57' C58B 110.6(15) . . ?
C50' C57' C59' 109.7(11) . . ?
C58' C57' C59' 107.6(11) . . ?
O1" W1" O19" 96.2(3) . . ?
O1" W1" O3" 98.3(3) . . ?
O19" W1" O3" 97.8(2) . . ?
O1" W1" O5" 99.9(3) . . ?
O19" W1" O5" 86.6(2) . . ?
O3" W1" O5" 160.7(2) . . ?
O1" W1" O11" 100.3(3) . . ?
O19" W1" O11" 161.2(2) . . ?
O3" W1" O11" 88.6(2) . . ?
O5" W1" O11" 81.8(2) . . ?
O1" W1" O24" 175.9(3) . . ?
O19" W1" O24" 80.4(2) . . ?
O3" W1" O24" 80.0(2) . . ?
O5" W1" O24" 82.2(2) . . ?
O11" W1" O24" 83.4(2) . . ?
O2" W2" O3" 98.3(3) . . ?
O2" W2" O33" 97.2(3) . . ?
O3" W2" O33" 99.5(2) . . ?
O2" W2" O47" 99.9(3) . . ?
O3" W2" O47" 160.4(2) . . ?
O33" W2" O47" 85.3(3) . . ?
O2" W2" O53" 99.5(3) . . ?
O3" W2" O53" 88.0(2) . . ?
O33" W2" O53" 160.5(2) . . ?
O47" W2" O53" 81.9(2) . . ?
O2" W2" O38" 176.3(3) . . ?
O3" W2" O38" 79.7(2) . . ?
O33" W2" O38" 80.2(2) . . ?
O47" W2" O38" 82.5(2) . . ?
O53" W2" O38" 83.5(2) . . ?
W2" O3" W1" 161.1(3) . . ?
C9" C4" C5" 119.9(7) . . ?
C9" C4" C10" 119.2(7) . . ?
C5" C4" C10" 120.9(7) . . ?
O5" C5" C4" 121.8(7) . . ?
O5" C5" C6" 118.8(7) . . ?
C4" C5" C6" 119.3(8) . . ?
C5" O5" W1" 132.3(5) . . ?
C7" C6" C5" 118.4(8) . . ?
C7" C6" C12" 122.1(8) . . ?
C5" C6" C12" 119.4(8) . . ?
C6" C7" C8" 123.0(8) . . ?
C9" C8" C7" 117.7(8) . . ?
C9" C8" C15" 123.9(8) . . ?
C7" C8" C15" 118.4(8) . . ?
C8" C9" C4" 121.6(8) . . ?
O10" C10" O11" 119.2(7) . . ?
O10" C10" C4" 120.9(8) . . ?
O11" C10" C4" 119.9(7) . . ?
C10" O11" W1" 133.5(5) . . ?
C6" C12" C13C 110.5(23) . . ?
C6" C12" C13" 110.6(9) . . ?
C6" C12" C14C 119.8(26) . . ?
C13C C12" C14C 109.7(14) . . ?
C6" C12" C14" 109.8(10) . . ?
C13" C12" C14" 108.5(11) . . ?
C16" C15" C17" 111.5(10) . . ?
C16" C15" C8" 111.5(9) . . ?
C17" C15" C8" 113.0(9) . . ?
C19" C18" C23" 120.2(8) . . ?
C19" C18" C24" 120.6(7) . . ?
C23" C18" C24" 119.2(8) . . ?
O19" C19" C18" 120.4(7) . . ?
O19" C19" C20" 118.2(7) . . ?
C18" C19" C20" 121.3(7) . . ?
C19" O19" W1" 133.7(5) . . ?
C21" C20" C19" 115.7(8) . . ?
C21" C20" C26" 125.0(7) . . ?
C19" C20" C26" 119.3(7) . . ?
C20" C21" C22" 124.1(8) . . ?
C23" C22" C21" 117.9(8) . . ?
C23" C22" C29" 120.3(10) . . ?
C21" C22" C29" 121.8(9) . . ?
C22" C23" C18" 120.7(10) . . ?
O24" C24" O25" 121.2(7) . . ?
O24" C24" C18" 123.5(8) . . ?
O25" C24" C18" 115.3(7) . . ?
C24" O24" W1" 129.1(5) . . ?
C20" C26" C28" 112.1(8) . . ?
C20" C26" C27" 112.1(8) . . ?
C28" C26" C27" 109.3(8) . . ?
C30" C29" C31" 114.4(13) . . ?
C30" C29" C22" 111.1(13) . . ?
C31" C29" C22" 110.7(12) . . ?
C33" C32" C37" 120.0(8) . . ?
C33" C32" C38" 121.1(7) . . ?
C37" C32" C38" 119.0(8) . . ?
O33" C33" C32" 121.0(8) . . ?
O33" C33" C34" 117.9(9) . . ?
C32" C33" C34" 121.1(8) . . ?
C33" O33" W2" 133.0(6) . . ?
C33" C34" C35" 116.6(10) . . ?
C33" C34" C40" 120.2(9) . . ?
C35" C34" C40" 123.1(9) . . ?
C36" C35" C34" 123.9(9) . . ?
C35" C36" C37" 118.4(9) . . ?
C35" C36" C43" 118.7(9) . . ?
C37" C36" C43" 122.8(11) . . ?
C36" C37" C32" 120.0(10) . . ?
O38" C38" O39" 119.6(8) . . ?
O38" C38" C32" 123.3(8) . . ?
O39" C38" C32" 117.1(7) . . ?
C38" O38" W2" 128.5(6) . . ?
C34" C40" C42" 110.6(13) . . ?
C34" C40" C41" 109.8(14) . . ?
C42" C40" C41" 111.7(12) . . ?
C34" C40" C42C 118.7(25) . . ?
C34" C40" C41C 108.7(24) . . ?
C42C C40" C41C 108.9(14) . . ?
C36" C43" C45" 114.4(13) . . ?
C36" C43" C44" 111.5(18) . . ?
C45" C43" C44" 111.1(14) . . ?
C36" C43" C45C 115.1(19) . . ?
C36" C43" C44C 108.5(19) . . ?
C45C C43" C44C 108.1(13) . . ?
C47" C46" C51" 121.6(9) . . ?
C47" C46" C52" 121.7(9) . . ?
C51" C46" C52" 116.6(9) . . ?
C46" C47" O47" 122.2(7) . . ?
C46" C47" C48" 122.2(10) . . ?
O47" C47" C48" 115.5(8) . . ?
C47" O47" W2" 130.9(5) . . ?
C49" C48" C47" 113.8(10) . . ?
C49" C48" C54" 125.3(9) . . ?
C47" C48" C54" 120.9(10) . . ?
C50" C49" C48" 125.9(9) . . ?
C49" C50" C51" 117.9(11) . . ?
C49" C50" C57" 126.0(11) . . ?
C51" C50" C57" 116.1(12) . . ?
C46" C51" C50" 118.6(11) . . ?
O52" C52" O53" 119.4(8) . . ?
O52" C52" C46" 121.4(9) . . ?
O53" C52" C46" 119.2(8) . . ?
C52" O53" W2" 133.9(5) . . ?
C48" C54" C55" 110.5(10) . . ?
C48" C54" C56" 112.8(11) . . ?
C55" C54" C56" 111.1(10) . . ?
C59" C57" C58" 111.5(13) . . ?
C59" C57" C50" 112.8(15) . . ?
C58" C57" C50" 113.4(17) . . ?
C50" C57" C58C 101.8(40) . . ?
C50" C57" C59C 96.5(32) . . ?
C58C C57" C59C 108.2(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1 1.695(6) . ?
W1 O3 1.890(5) . ?
W1 O19 1.893(5) . ?
W1 O5 1.926(5) . ?
W1 O11 1.965(6) . ?
W1 O24 2.241(5) . ?
W2 O2 1.688(6) . ?
W2 O3 1.897(5) . ?
W2 O33 1.903(5) . ?
W2 O47 1.922(6) . ?
W2 O53 1.964(5) . ?
W2 O38 2.247(6) . ?
C4 C9 1.392(13) . ?
C4 C5 1.405(13) . ?
C4 C10 1.482(12) . ?
C5 O5 1.365(10) . ?
C5 C6 1.413(12) . ?
C6 C7 1.40(2) . ?
C6 C12 1.51(2) . ?
C7 C8 1.37(2) . ?
C8 C9 1.37(2) . ?
C8 C15 1.53(2) . ?
C10 O10 1.238(12) . ?
C10 O11 1.312(11) . ?
C12 C14 1.51(2) . ?
C12 C13 1.53(2) . ?
C15 C17 1.536(10) . ?
C15 C16A 1.539(10) . ?
C15 C17A 1.550(10) . ?
C15 C16 1.550(10) . ?
C18 C19 1.390(12) . ?
C18 C23 1.401(12) . ?
C18 C24 1.477(11) . ?
C19 O19 1.381(10) . ?
C19 C20 1.389(12) . ?
C20 C21 1.390(14) . ?
C20 C26 1.494(15) . ?
C21 C22 1.37(2) . ?
C22 C23 1.380(14) . ?
C22 C29 1.542(14) . ?
C24 O24 1.238(10) . ?
C24 O25 1.303(10) . ?
C26 C27 1.540(10) . ?
C26 C28 1.541(9) . ?
C26 C28A 1.545(10) . ?
C26 C27A 1.545(10) . ?
C29 C31 1.49(2) . ?
C29 C30 1.50(2) . ?
C32 C33 1.396(13) . ?
C32 C37 1.403(13) . ?
C32 C38 1.477(12) . ?
C33 O33 1.350(10) . ?
C33 C34 1.418(11) . ?
C34 C35 1.389(13) . ?
C34 C40 1.490(14) . ?
C35 C36 1.36(2) . ?
C36 C37 1.392(15) . ?
C36 C43 1.530(15) . ?
C38 O38 1.232(10) . ?
C38 O39 1.304(11) . ?
C40 C42 1.526(12) . ?
C40 C41 1.542(15) . ?
C43 C44 1.536(10) . ?
C43 C44A 1.537(10) . ?
C43 C45 1.537(10) . ?
C43 C45A 1.538(10) . ?
C46 C51 1.390(13) . ?
C46 C47 1.412(12) . ?
C46 C52 1.470(11) . ?
C47 O47 1.366(11) . ?
C47 C48 1.390(12) . ?
C48 C49 1.39(2) . ?
C48 C54 1.523(14) . ?
C49 C50 1.40(2) . ?
C50 C51 1.411(14) . ?
C50 C57 1.46(2) . ?
C52 O52 1.238(10) . ?
C52 O53 1.313(10) . ?
C54 C56 1.539(9) . ?
C54 C55 1.543(10) . ?
C54 C56A 1.547(10) . ?
C54 C55A 1.548(10) . ?
C57 C58 1.533(10) . ?
C57 C59 1.538(10) . ?
C57 C59A 1.538(10) . ?
C57 C58A 1.546(10) . ?
W1' O1' 1.690(6) . ?
W1' O3' 1.899(5) . ?
W1' O19' 1.902(6) . ?
W1' O5' 1.938(6) . ?
W1' O11' 1.961(5) . ?
W1' O24' 2.256(6) . ?
W2' O2' 1.695(5) . ?
W2' O33' 1.885(5) . ?
W2' O3' 1.900(5) . ?
W2' O47' 1.927(5) . ?
W2' O53' 1.954(5) . ?
W2' O38' 2.226(5) . ?
C4' C5' 1.400(13) . ?
C4' C9' 1.425(13) . ?
C4' C10' 1.466(12) . ?
C5' O5' 1.346(11) . ?
C5' C6' 1.410(13) . ?
C6' C7' 1.37(2) . ?
C6' C12' 1.53(2) . ?
C7' C8' 1.40(2) . ?
C8' C9' 1.37(2) . ?
C8' C15' 1.51(2) . ?
C10' O10' 1.248(11) . ?
C10' O11' 1.306(10) . ?
C12' C14' 1.48(2) . ?
C12' C13' 1.53(2) . ?
C15' C16' 1.520(10) . ?
C15' C16B 1.537(10) . ?
C15' C17B 1.538(10) . ?
C15' C17' 1.539(10) . ?
C18' C19' 1.387(12) . ?
C18' C23' 1.394(12) . ?
C18' C24' 1.483(11) . ?
C19' O19' 1.366(10) . ?
C19' C20' 1.419(12) . ?
C20' C21' 1.361(14) . ?
C20' C26' 1.508(15) . ?
C21' C22' 1.39(2) . ?
C22' C23' 1.379(14) . ?
C22' C29' 1.53(2) . ?
C24' O24' 1.227(10) . ?
C24' O25' 1.303(10) . ?
C26' C27' 1.49(2) . ?
C26' C28' 1.51(2) . ?
C29' C30' 1.41(2) . ?
C29' C31' 1.53(3) . ?
C32' C33' 1.393(12) . ?
C32' C37' 1.401(12) . ?
C32' C38' 1.464(12) . ?
C33' O33' 1.363(9) . ?
C33' C34' 1.408(12) . ?
C34' C35' 1.368(14) . ?
C34' C40' 1.525(14) . ?
C35' C36' 1.41(2) . ?
C36' C37' 1.36(2) . ?
C36' C43' 1.522(14) . ?
C38' O38' 1.244(10) . ?
C38' O39' 1.311(10) . ?
C40' C41' 1.51(2) . ?
C40' C42' 1.52(2) . ?
C43' C45' 1.541(10) . ?
C43' C44B 1.545(10) . ?
C43' C45B 1.556(10) . ?
C43' C44' 1.557(10) . ?
C46' C51' 1.409(12) . ?
C46' C47' 1.423(12) . ?
C46' C52' 1.458(11) . ?
C47' O47' 1.369(9) . ?
C47' C48' 1.386(11) . ?
C48' C49' 1.391(13) . ?
C48' C54' 1.499(13) . ?
C49' C50' 1.383(15) . ?
C50' C51' 1.387(13) . ?
C50' C57' 1.521(12) . ?
C52' O52' 1.236(10) . ?
C52' O53' 1.310(10) . ?
C54' C55' 1.51(2) . ?
C54' C56' 1.53(2) . ?
C57' C58' 1.534(9) . ?
C57' C59B 1.540(10) . ?
C57' C58B 1.547(10) . ?
C57' C59' 1.547(10) . ?
W1" O1" 1.699(6) . ?
W1" O19" 1.892(5) . ?
W1" O3" 1.903(6) . ?
W1" O5" 1.946(5) . ?
W1" O11" 1.978(5) . ?
W1" O24" 2.220(6) . ?
W2" O2" 1.678(6) . ?
W2" O3" 1.896(6) . ?
W2" O33" 1.898(6) . ?
W2" O47" 1.930(6) . ?
W2" O53" 1.960(6) . ?
W2" O38" 2.230(6) . ?
C4" C9" 1.398(13) . ?
C4" C5" 1.413(11) . ?
C4" C10" 1.471(11) . ?
C5" O5" 1.342(10) . ?
C5" C6" 1.415(11) . ?
C6" C7" 1.373(13) . ?
C6" C12" 1.523(12) . ?
C7" C8" 1.417(12) . ?
C8" C9" 1.367(12) . ?
C8" C15" 1.537(12) . ?
C10" O10" 1.241(10) . ?
C10" O11" 1.304(10) . ?
C12" C13C 1.547(10) . ?
C12" C13" 1.547(9) . ?
C12" C14C 1.550(10) . ?
C12" C14" 1.554(9) . ?
C15" C16" 1.52(2) . ?
C15" C17" 1.53(2) . ?
C18" C19" 1.401(12) . ?
C18" C23" 1.408(12) . ?
C18" C24" 1.467(11) . ?
C19" O19" 1.366(9) . ?
C19" C20" 1.418(11) . ?
C20" C21" 1.396(12) . ?
C20" C26" 1.480(12) . ?
C21" C22" 1.423(15) . ?
C22" C23" 1.367(14) . ?
C22" C29" 1.534(13) . ?
C24" O24" 1.242(10) . ?
C24" O25" 1.295(11) . ?
C26" C28" 1.508(14) . ?
C26" C27" 1.567(11) . ?
C29" C30" 1.46(2) . ?
C29" C31" 1.52(2) . ?
C32" C33" 1.379(13) . ?
C32" C37" 1.415(12) . ?
C32" C38" 1.463(12) . ?
C33" O33" 1.358(10) . ?
C33" C34" 1.395(13) . ?
C34" C35" 1.413(15) . ?
C34" C40" 1.51(2) . ?
C35" C36" 1.36(2) . ?
C36" C37" 1.386(14) . ?
C36" C43" 1.522(13) . ?
C38" O38" 1.238(10) . ?
C38" O39" 1.306(11) . ?
C40" C42" 1.539(9) . ?
C40" C41" 1.541(10) . ?
C40" C42C 1.548(10) . ?
C40" C41C 1.554(10) . ?
C43" C45" 1.541(10) . ?
C43" C44" 1.544(10) . ?
C43" C45C 1.549(10) . ?
C43" C44C 1.552(10) . ?
C46" C47" 1.344(14) . ?
C46" C51" 1.405(15) . ?
C46" C52" 1.484(12) . ?
C47" O47" 1.399(12) . ?
C47" C48" 1.430(12) . ?
C48" C49" 1.40(2) . ?
C48" C54" 1.51(2) . ?
C49" C50" 1.36(2) . ?
C50" C51" 1.405(15) . ?
C50" C57" 1.54(2) . ?
C52" O52" 1.248(12) . ?
C52" O53" 1.323(12) . ?
C54" C55" 1.51(2) . ?
C54" C56" 1.524(15) . ?
C57" C59" 1.539(10) . ?
C57" C58" 1.541(10) . ?
C57" C58C 1.548(10) . ?
C57" C59C 1.555(10) . ?
