# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2013


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

data_mcg8
_database_code_depnum_ccdc_archive 'CCDC 905664'
#TrackingRef 'mcg8.cif'


_audit_update_record             
;
2012-03-16 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H62 O4 W'
_chemical_formula_weight         886.83

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5307(3)
_cell_length_b                   18.2485(4)
_cell_length_c                   19.5913(4)
_cell_angle_alpha                91.056(1)
_cell_angle_beta                 93.582(1)
_cell_angle_gamma                109.527(1)
_cell_volume                     4210.28(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9213
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.14

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    2.786
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6503
_exptl_absorpt_correction_T_max  0.8710
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL v6.14 (Bruker 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        <1
_diffrn_reflns_number            65439
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         27.50
_reflns_number_total             19344
_reflns_number_gt                14608
_reflns_threshold_expression     I>2\s(I)

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

_refine_special_details          
;
All H atoms were positioned geometrically ( C---H = 0.93/1.00 \%A) and allowed
to ride with <i>U</i>~iso~(H)= 1.2/1.5<i>U</i>~eq~(C).
Methyl ones were allowed to rotate around the corresponding C---C.

The asymmetric unit consists of two chemically equivalent W complexes but
crystallographically independent and two ether solvent molecules. Complex W1
has the methyl groups on C28 disordered and refined in two parts. The second
complex has the C72 methyl groups disordered and treated similarly. The thf
ligand is fully disordered and also refined in two parts.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+1.3133P] where P=(Fo^2^+2Fc^2^)/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         19344
_refine_ls_number_parameters     948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.615258(13) 0.614675(9) 0.281708(8) 0.01432(5) Uani 1 1 d . B .
W2 W 0.390799(14) 1.064712(9) 0.223602(8) 0.01570(5) Uani 1 1 d . . .
O1 O 0.4793(2) 0.59791(16) 0.21924(14) 0.0173(6) Uani 1 1 d . . .
O2 O 0.6984(2) 0.58342(15) 0.35903(13) 0.0165(6) Uani 1 1 d . . .
O3 O 0.5266(2) 0.48274(16) 0.27996(14) 0.0196(6) Uani 1 1 d . . .
O4 O 0.3129(2) 0.99223(15) 0.14484(14) 0.0182(6) Uani 1 1 d . A .
O5 O 0.5281(2) 1.11192(15) 0.28424(14) 0.0182(6) Uani 1 1 d . A .
O6 O 0.4699(6) 0.9699(4) 0.2420(4) 0.0149(18) Uiso 0.470(12) 1 d P A 1
O6' O 0.4818(6) 0.9714(4) 0.2214(4) 0.0174(17) Uiso 0.530(12) 1 d P A 2
O7 O 0.9437(3) 0.1096(2) 0.3450(2) 0.0527(11) Uani 1 1 d . . .
O8 O 0.9785(3) 0.6256(2) 0.8597(2) 0.0529(11) Uani 1 1 d . . .
C1 C 0.3991(3) 0.6321(2) 0.2157(2) 0.0193(9) Uani 1 1 d . . .
C2 C 0.3554(4) 0.6479(2) 0.1508(2) 0.0217(9) Uani 1 1 d . . .
C3 C 0.2689(4) 0.6797(3) 0.1504(2) 0.0257(10) Uani 1 1 d . . .
H3A H 0.2384 0.6905 0.1077 0.031 Uiso 1 1 calc R . .
C4 C 0.2248(4) 0.6965(3) 0.2106(2) 0.0267(10) Uani 1 1 d . . .
H4A H 0.1657 0.7183 0.2084 0.032 Uiso 1 1 calc R . .
C5 C 0.2684(4) 0.6808(3) 0.2727(2) 0.0252(10) Uani 1 1 d . . .
H5A H 0.2395 0.6925 0.3137 0.030 Uiso 1 1 calc R . .
C6 C 0.3547(3) 0.6479(2) 0.2763(2) 0.0189(9) Uani 1 1 d . . .
C7 C 0.3891(3) 0.6231(2) 0.3438(2) 0.0187(9) Uani 1 1 d . . .
C8 C 0.3023(4) 0.5774(2) 0.3821(2) 0.0210(9) Uani 1 1 d . . .
H8A H 0.2255 0.5641 0.3646 0.025 Uiso 1 1 calc R . .
C9 C 0.3267(4) 0.5513(2) 0.4453(2) 0.0219(10) Uani 1 1 d . . .
H9A H 0.2669 0.5210 0.4711 0.026 Uiso 1 1 calc R . .
C10 C 0.4376(3) 0.5694(2) 0.4703(2) 0.0193(9) Uani 1 1 d . . .
H10A H 0.4537 0.5514 0.5136 0.023 Uiso 1 1 calc R . .
C11 C 0.5271(3) 0.6135(2) 0.4338(2) 0.0190(9) Uani 1 1 d . . .
C12 C 0.5032(3) 0.6437(2) 0.3700(2) 0.0162(8) Uani 1 1 d . B .
C13 C 0.6451(3) 0.6296(2) 0.4621(2) 0.0183(9) Uani 1 1 d . . .
C14 C 0.6736(4) 0.6565(3) 0.5307(2) 0.0248(10) Uani 1 1 d . . .
H14A H 0.6187 0.6673 0.5567 0.030 Uiso 1 1 calc R . .
C15 C 0.7799(4) 0.6672(3) 0.5602(2) 0.0274(11) Uani 1 1 d . . .
H15A H 0.7988 0.6858 0.6065 0.033 Uiso 1 1 calc R . .
C16 C 0.8602(4) 0.6508(3) 0.5225(2) 0.026(1) Uani 1 1 d . . .
H16A H 0.9335 0.6586 0.5440 0.031 Uiso 1 1 calc R . .
C17 C 0.8377(3) 0.6235(2) 0.4547(2) 0.0192(9) Uani 1 1 d . . .
C18 C 0.7264(3) 0.6131(2) 0.4241(2) 0.0172(9) Uani 1 1 d . . .
C19 C 0.4054(4) 0.6336(3) 0.0844(2) 0.0227(10) Uani 1 1 d . . .
C20 C 0.3409(4) 0.6511(3) 0.0204(2) 0.0343(12) Uani 1 1 d . . .
H20A H 0.2615 0.6168 0.0181 0.051 Uiso 1 1 calc R . .
H20B H 0.3762 0.6421 -0.0207 0.051 Uiso 1 1 calc R . .
H20C H 0.3442 0.7055 0.0233 0.051 Uiso 1 1 calc R . .
C21 C 0.3995(4) 0.5485(3) 0.0753(2) 0.0308(11) Uani 1 1 d . . .
H21A H 0.3202 0.5143 0.0745 0.046 Uiso 1 1 calc R . .
H21B H 0.4435 0.5356 0.1135 0.046 Uiso 1 1 calc R . .
H21C H 0.4310 0.5414 0.0321 0.046 Uiso 1 1 calc R . .
C22 C 0.5297(4) 0.6886(3) 0.0851(2) 0.0320(11) Uani 1 1 d . . .
H22A H 0.5323 0.7426 0.0908 0.048 Uiso 1 1 calc R . .
H22B H 0.5610 0.6816 0.0418 0.048 Uiso 1 1 calc R . .
H22C H 0.5746 0.6764 0.1232 0.048 Uiso 1 1 calc R . .
C23 C 0.9311(4) 0.6107(3) 0.4142(2) 0.0234(10) Uani 1 1 d . . .
C24 C 0.9618(4) 0.6709(3) 0.3591(2) 0.0326(12) Uani 1 1 d . . .
H24A H 0.8943 0.6653 0.3286 0.049 Uiso 1 1 calc R . .
H24B H 1.0209 0.6627 0.3325 0.049 Uiso 1 1 calc R . .
H24C H 0.9899 0.7233 0.3808 0.049 Uiso 1 1 calc R . .
C25 C 0.8933(4) 0.5282(3) 0.3816(3) 0.0320(11) Uani 1 1 d . . .
H25A H 0.8242 0.5192 0.3516 0.048 Uiso 1 1 calc R . .
H25B H 0.8779 0.4903 0.4177 0.048 Uiso 1 1 calc R . .
H25C H 0.9536 0.5223 0.3548 0.048 Uiso 1 1 calc R . .
C26 C 1.0393(4) 0.6213(3) 0.4605(2) 0.0335(12) Uani 1 1 d . . .
H26A H 1.0974 0.6128 0.4332 0.050 Uiso 1 1 calc R . .
H26B H 1.0219 0.5836 0.4967 0.050 Uiso 1 1 calc R . .
H26C H 1.0675 0.6742 0.4812 0.050 Uiso 1 1 calc R . .
C27 C 0.7274(3) 0.6197(2) 0.2103(2) 0.0178(9) Uani 1 1 d . B .
C28 C 0.7774(4) 0.5787(3) 0.1597(2) 0.0258(10) Uani 1 1 d . . .
C29 C 0.7500(6) 0.5987(4) 0.0868(3) 0.0385(18) Uiso 0.772(9) 1 d P B 1
H29A H 0.8018 0.6504 0.0772 0.058 Uiso 0.772(9) 1 calc PR B 1
H29B H 0.6715 0.5985 0.0821 0.058 Uiso 0.772(9) 1 calc PR B 1
H29C H 0.7590 0.5600 0.0544 0.058 Uiso 0.772(9) 1 calc PR B 1
C30 C 0.7311(6) 0.4913(4) 0.1655(4) 0.0377(19) Uiso 0.772(9) 1 d P B 1
H30A H 0.7810 0.4751 0.1978 0.056 Uiso 0.772(9) 1 calc PR B 1
H30B H 0.7276 0.4660 0.1205 0.056 Uiso 0.772(9) 1 calc PR B 1
H30C H 0.6547 0.4763 0.1819 0.056 Uiso 0.772(9) 1 calc PR B 1
C31 C 0.9074(5) 0.6064(4) 0.1734(3) 0.0371(18) Uiso 0.772(9) 1 d P B 1
H31A H 0.9342 0.6596 0.1933 0.056 Uiso 0.772(9) 1 calc PR B 1
H31B H 0.9425 0.6053 0.1302 0.056 Uiso 0.772(9) 1 calc PR B 1
H31C H 0.9283 0.5719 0.2053 0.056 Uiso 0.772(9) 1 calc PR B 1
C29' C 0.826(3) 0.632(2) 0.1037(18) 0.080(11) Uiso 0.228(9) 1 d P B 2
H29D H 0.8887 0.6768 0.1230 0.121 Uiso 0.228(9) 1 calc PR B 2
H29E H 0.7668 0.6491 0.0816 0.121 Uiso 0.228(9) 1 calc PR B 2
H29F H 0.8538 0.6036 0.0699 0.121 Uiso 0.228(9) 1 calc PR B 2
C30' C 0.670(2) 0.5087(16) 0.1247(15) 0.059(9) Uiso 0.228(9) 1 d P B 2
H30D H 0.6411 0.4686 0.1581 0.089 Uiso 0.228(9) 1 calc PR B 2
H30E H 0.6929 0.4858 0.0851 0.089 Uiso 0.228(9) 1 calc PR B 2
H30F H 0.6093 0.5292 0.1098 0.089 Uiso 0.228(9) 1 calc PR B 2
C31' C 0.851(3) 0.546(2) 0.1927(18) 0.088(12) Uiso 0.228(9) 1 d P B 2
H31D H 0.9188 0.5880 0.2125 0.131 Uiso 0.228(9) 1 calc PR B 2
H31E H 0.8743 0.5145 0.1596 0.131 Uiso 0.228(9) 1 calc PR B 2
H31F H 0.8134 0.5137 0.2291 0.131 Uiso 0.228(9) 1 calc PR B 2
C32 C 0.7358(3) 0.6913(2) 0.2295(2) 0.0189(9) Uani 1 1 d . . .
C33 C 0.6011(3) 0.6993(2) 0.3348(2) 0.0159(8) Uani 1 1 d . . .
C34 C 0.6457(4) 0.7805(2) 0.3604(2) 0.0190(9) Uani 1 1 d . B .
C35 C 0.7627(4) 0.8217(3) 0.3654(2) 0.0305(11) Uani 1 1 d . . .
H35A H 0.8140 0.7961 0.3534 0.037 Uiso 1 1 calc R B .
C36 C 0.8043(4) 0.8993(3) 0.3875(3) 0.0398(13) Uani 1 1 d . B .
H36A H 0.8837 0.9268 0.3897 0.048 Uiso 1 1 calc R . .
C37 C 0.7312(5) 0.9367(3) 0.4063(3) 0.0423(14) Uani 1 1 d . . .
H37A H 0.7602 0.9902 0.4205 0.051 Uiso 1 1 calc R B .
C38 C 0.6161(5) 0.8971(3) 0.4045(2) 0.0338(12) Uani 1 1 d . B .
H38A H 0.5661 0.9229 0.4185 0.041 Uiso 1 1 calc R . .
C39 C 0.5733(4) 0.8190(2) 0.3821(2) 0.024(1) Uani 1 1 d . . .
H39A H 0.4941 0.7916 0.3816 0.029 Uiso 1 1 calc R B .
C40 C 0.7964(4) 0.7720(3) 0.2098(2) 0.0286(11) Uani 1 1 d . B .
H40A H 0.8545 0.7717 0.1787 0.043 Uiso 1 1 calc R . .
H40B H 0.8326 0.8044 0.2509 0.043 Uiso 1 1 calc R . .
H40C H 0.7421 0.7933 0.1869 0.043 Uiso 1 1 calc R . .
C41 C 0.4091(4) 0.4431(3) 0.2551(3) 0.0391(13) Uani 1 1 d . . .
H41A H 0.4003 0.4453 0.2047 0.047 Uiso 1 1 calc R . .
H41B H 0.3589 0.4680 0.2756 0.047 Uiso 1 1 calc R . .
C42 C 0.3792(4) 0.3599(2) 0.2758(2) 0.0236(10) Uani 1 1 d . . .
H42A H 0.3320 0.3235 0.2389 0.028 Uiso 1 1 calc R . .
H42B H 0.3380 0.3515 0.3180 0.028 Uiso 1 1 calc R . .
C43 C 0.4946(4) 0.3497(3) 0.2879(3) 0.0304(11) Uani 1 1 d . . .
H43A H 0.4917 0.3089 0.3211 0.036 Uiso 1 1 calc R . .
H43B H 0.5215 0.3359 0.2446 0.036 Uiso 1 1 calc R . .
C44 C 0.5686(4) 0.4278(3) 0.3160(3) 0.0349(12) Uani 1 1 d . . .
H44A H 0.5626 0.4327 0.3659 0.042 Uiso 1 1 calc R . .
H44B H 0.6489 0.4369 0.3075 0.042 Uiso 1 1 calc R . .
C45 C 0.2836(4) 1.0071(2) 0.0800(2) 0.0189(9) Uani 1 1 d . . .
C46 C 0.1753(4) 0.9634(2) 0.0483(2) 0.0184(9) Uani 1 1 d . A .
C47 C 0.1510(4) 0.9805(3) -0.0187(2) 0.0237(10) Uani 1 1 d . . .
H47A H 0.0779 0.9534 -0.0403 0.028 Uiso 1 1 calc R A .
C48 C 0.2281(4) 1.0351(3) -0.0554(2) 0.0286(11) Uani 1 1 d . A .
H48A H 0.2084 1.0445 -0.1012 0.034 Uiso 1 1 calc R . .
C49 C 0.3334(4) 1.0754(3) -0.0248(2) 0.0239(10) Uani 1 1 d . . .
H49A H 0.3866 1.1128 -0.0499 0.029 Uiso 1 1 calc R A .
C50 C 0.3641(4) 1.0624(2) 0.0430(2) 0.0195(9) Uani 1 1 d . A .
C51 C 0.4818(4) 1.1033(2) 0.0709(2) 0.0187(9) Uani 1 1 d . . .
C52 C 0.5729(4) 1.1029(3) 0.0332(2) 0.0263(10) Uani 1 1 d . A .
H52A H 0.5582 1.0755 -0.0099 0.032 Uiso 1 1 calc R . .
C53 C 0.6828(4) 1.1413(3) 0.0574(2) 0.0258(10) Uani 1 1 d . . .
H53A H 0.7435 1.1418 0.0304 0.031 Uiso 1 1 calc R A .
C54 C 0.7056(4) 1.1795(3) 0.1212(2) 0.0245(10) Uani 1 1 d . A .
H54A H 0.7823 1.2050 0.1379 0.029 Uiso 1 1 calc R . .
C55 C 0.6185(4) 1.1815(2) 0.1617(2) 0.0203(9) Uani 1 1 d . . .
C56 C 0.5049(3) 1.1452(2) 0.1354(2) 0.0178(9) Uani 1 1 d . A .
C57 C 0.6504(3) 1.2217(2) 0.2306(2) 0.0193(9) Uani 1 1 d . A .
C58 C 0.7359(3) 1.2951(2) 0.2363(2) 0.0239(10) Uani 1 1 d . . .
H58A H 0.7664 1.3201 0.1963 0.029 Uiso 1 1 calc R A .
C59 C 0.7753(4) 1.3305(3) 0.2998(3) 0.0286(11) Uani 1 1 d . A .
H59A H 0.8317 1.3807 0.3036 0.034 Uiso 1 1 calc R . .
C60 C 0.7329(4) 1.2931(3) 0.3582(2) 0.0246(10) Uani 1 1 d . . .
H60A H 0.7623 1.3182 0.4016 0.029 Uiso 1 1 calc R A .
C61 C 0.6486(3) 1.2199(2) 0.3557(2) 0.0200(9) Uani 1 1 d . A .
C62 C 0.6064(3) 1.1844(2) 0.2898(2) 0.0192(9) Uani 1 1 d . . .
C63 C 0.0841(4) 0.9035(2) 0.0866(2) 0.0216(9) Uani 1 1 d . . .
C64 C -0.0213(4) 0.8591(3) 0.0388(2) 0.0262(10) Uani 1 1 d . A .
H64A H 0.0010 0.8308 0.0024 0.039 Uiso 1 1 calc R . .
H64B H -0.0540 0.8962 0.0185 0.039 Uiso 1 1 calc R . .
H64C H -0.0777 0.8222 0.0651 0.039 Uiso 1 1 calc R . .
C65 C 0.1285(4) 0.8418(3) 0.1177(2) 0.0288(11) Uani 1 1 d . A .
H65A H 0.1512 0.8140 0.0812 0.043 Uiso 1 1 calc R . .
H65B H 0.0685 0.8049 0.1419 0.043 Uiso 1 1 calc R . .
H65C H 0.1941 0.8671 0.1500 0.043 Uiso 1 1 calc R . .
C66 C 0.0474(4) 0.9474(3) 0.1432(2) 0.0264(10) Uani 1 1 d . A .
H66A H 0.0196 0.9869 0.1228 0.040 Uiso 1 1 calc R . .
H66B H 0.1124 0.9728 0.1760 0.040 Uiso 1 1 calc R . .
H66C H -0.0133 0.9106 0.1670 0.040 Uiso 1 1 calc R . .
C67 C 0.5992(4) 1.1811(3) 0.4216(2) 0.0219(9) Uani 1 1 d . . .
C68 C 0.4755(4) 1.1764(3) 0.4220(2) 0.0271(10) Uani 1 1 d . A .
H68A H 0.4707 1.2288 0.4190 0.041 Uiso 1 1 calc R . .
H68B H 0.4447 1.1538 0.4646 0.041 Uiso 1 1 calc R . .
H68C H 0.4315 1.1437 0.3829 0.041 Uiso 1 1 calc R . .
C69 C 0.6083(4) 1.0992(3) 0.4262(2) 0.0321(11) Uani 1 1 d . A .
H69A H 0.5766 1.0759 0.4684 0.048 Uiso 1 1 calc R . .
H69B H 0.6883 1.1030 0.4268 0.048 Uiso 1 1 calc R . .
H69C H 0.5659 1.0666 0.3866 0.048 Uiso 1 1 calc R . .
C70 C 0.6632(4) 1.2279(3) 0.4864(2) 0.0333(12) Uani 1 1 d . A .
H70A H 0.6595 1.2806 0.4856 0.050 Uiso 1 1 calc R . .
H70B H 0.7427 1.2305 0.4882 0.050 Uiso 1 1 calc R . .
H70C H 0.6281 1.2023 0.5269 0.050 Uiso 1 1 calc R . .
C71 C 0.2744(4) 1.0212(3) 0.2938(2) 0.0247(10) Uani 1 1 d . A .
C72 C 0.2207(4) 0.9612(3) 0.3451(3) 0.0379(13) Uani 1 1 d . . .
C73 C 0.1371(7) 0.8930(5) 0.3127(4) 0.037(2) Uiso 0.609(8) 1 d P A 1
H73A H 0.0667 0.9039 0.3013 0.055 Uiso 0.609(8) 1 calc PR A 1
H73B H 0.1221 0.8500 0.3439 0.055 Uiso 0.609(8) 1 calc PR A 1
H73C H 0.1654 0.8788 0.2707 0.055 Uiso 0.609(8) 1 calc PR A 1
C74 C 0.1521(8) 1.0028(5) 0.3957(5) 0.046(3) Uiso 0.609(8) 1 d P A 1
H74A H 0.1352 1.0446 0.3716 0.069 Uiso 0.609(8) 1 calc PR A 1
H74B H 0.2000 1.0243 0.4377 0.069 Uiso 0.609(8) 1 calc PR A 1
H74C H 0.0811 0.9637 0.4073 0.069 Uiso 0.609(8) 1 calc PR A 1
C75 C 0.3101(8) 0.9503(5) 0.3918(5) 0.043(2) Uiso 0.609(8) 1 d P A 1
H75A H 0.3319 0.9909 0.4285 0.064 Uiso 0.609(8) 1 calc PR A 1
H75B H 0.3764 0.9537 0.3664 0.064 Uiso 0.609(8) 1 calc PR A 1
H75C H 0.2817 0.8991 0.4117 0.064 Uiso 0.609(8) 1 calc PR A 1
C73' C 0.2605(13) 0.9827(9) 0.4131(8) 0.051(4) Uiso 0.391(8) 1 d P A 2
H73D H 0.2356 1.0254 0.4284 0.077 Uiso 0.391(8) 1 calc PR A 2
H73E H 0.3437 0.9997 0.4169 0.077 Uiso 0.391(8) 1 calc PR A 2
H73F H 0.2303 0.9380 0.4418 0.077 Uiso 0.391(8) 1 calc PR A 2
C74' C 0.2696(15) 0.8854(10) 0.3330(9) 0.069(6) Uiso 0.391(8) 1 d P A 2
H74D H 0.2996 0.8879 0.2878 0.103 Uiso 0.391(8) 1 calc PR A 2
H74E H 0.2073 0.8361 0.3359 0.103 Uiso 0.391(8) 1 calc PR A 2
H74F H 0.3301 0.8886 0.3684 0.103 Uiso 0.391(8) 1 calc PR A 2
C75' C 0.0990(12) 0.9269(9) 0.3308(8) 0.049(4) Uiso 0.391(8) 1 d P A 2
H75D H 0.0642 0.9675 0.3335 0.074 Uiso 0.391(8) 1 calc PR A 2
H75E H 0.0677 0.8877 0.3644 0.074 Uiso 0.391(8) 1 calc PR A 2
H75F H 0.0827 0.9022 0.2847 0.074 Uiso 0.391(8) 1 calc PR A 2
C76 C 0.2737(3) 1.0909(3) 0.2768(2) 0.0209(9) Uani 1 1 d . A .
C77 C 0.4036(3) 1.1534(2) 0.1699(2) 0.0165(9) Uani 1 1 d . A .
C78 C 0.3522(4) 1.2091(2) 0.1426(2) 0.0180(9) Uani 1 1 d . . .
C79 C 0.2348(4) 1.1930(3) 0.1412(2) 0.0237(10) Uani 1 1 d . A .
H79A H 0.1879 1.1447 0.1568 0.028 Uiso 1 1 calc R . .
C80 C 0.1857(4) 1.2466(3) 0.1175(2) 0.0295(11) Uani 1 1 d . . .
H80A H 0.1060 1.2352 0.1182 0.035 Uiso 1 1 calc R A .
C81 C 0.2527(4) 1.3167(3) 0.0927(2) 0.0318(12) Uani 1 1 d . A .
H81A H 0.2195 1.3537 0.0769 0.038 Uiso 1 1 calc R . .
C82 C 0.3683(4) 1.3320(3) 0.0913(2) 0.0291(11) Uani 1 1 d . . .
H82A H 0.4146 1.3795 0.0738 0.035 Uiso 1 1 calc R A .
C83 C 0.4176(4) 1.2785(2) 0.1152(2) 0.0233(10) Uani 1 1 d . A .
H83A H 0.4969 1.2893 0.1128 0.028 Uiso 1 1 calc R . .
C84 C 0.2250(4) 1.1510(3) 0.2998(2) 0.0316(11) Uani 1 1 d . . .
H84A H 0.1612 1.1269 0.3278 0.047 Uiso 1 1 calc R A .
H84B H 0.1983 1.1731 0.2597 0.047 Uiso 1 1 calc R . .
H84C H 0.2836 1.1925 0.3270 0.047 Uiso 1 1 calc R . .
C86 C 0.6148(5) 0.9113(3) 0.2180(3) 0.0365(13) Uani 1 1 d . . .
H86A H 0.6420 0.9171 0.1714 0.044 Uiso 0.470(12) 1 calc PR A 1
H86B H 0.6723 0.8998 0.2489 0.044 Uiso 0.470(12) 1 calc PR A 1
H86C H 0.6403 0.9005 0.2644 0.044 Uiso 0.530(12) 1 calc PR A 2
H86D H 0.6705 0.9092 0.1850 0.044 Uiso 0.530(12) 1 calc PR A 2
C85 C 0.5986(10) 0.9859(7) 0.2426(7) 0.029(3) Uiso 0.470(12) 1 d P A 1
H85A H 0.6335 1.0285 0.2119 0.035 Uiso 0.470(12) 1 calc PR A 1
H85B H 0.6347 1.0014 0.2894 0.035 Uiso 0.470(12) 1 calc PR A 1
C87 C 0.5102(10) 0.8499(6) 0.2175(7) 0.029(3) Uiso 0.470(12) 1 d P A 1
H87A H 0.4905 0.8325 0.2640 0.035 Uiso 0.470(12) 1 calc PR A 1
H87B H 0.5081 0.8049 0.1877 0.035 Uiso 0.470(12) 1 calc PR A 1
C88 C 0.4352(8) 0.8942(6) 0.1870(5) 0.024(3) Uiso 0.470(12) 1 d P A 1
H88A H 0.3535 0.8631 0.1865 0.029 Uiso 0.470(12) 1 calc PR A 1
H88B H 0.4544 0.9104 0.1401 0.029 Uiso 0.470(12) 1 calc PR A 1
C85' C 0.5886(8) 0.9878(6) 0.2163(6) 0.026(2) Uiso 0.530(12) 1 d P A 2
H85C H 0.6318 1.0236 0.2547 0.031 Uiso 0.530(12) 1 calc PR A 2
H85D H 0.6106 1.0137 0.1728 0.031 Uiso 0.530(12) 1 calc PR A 2
C87' C 0.4855(9) 0.8545(7) 0.1939(6) 0.037(3) Uiso 0.530(12) 1 d P A 2
H87C H 0.4691 0.8566 0.1440 0.044 Uiso 0.530(12) 1 calc PR A 2
H87D H 0.4742 0.7999 0.2054 0.044 Uiso 0.530(12) 1 calc PR A 2
C88' C 0.4129(8) 0.8863(5) 0.2329(5) 0.030(3) Uiso 0.530(12) 1 d P A 2
H88C H 0.4133 0.8735 0.2818 0.036 Uiso 0.530(12) 1 calc PR A 2
H88D H 0.3340 0.8709 0.2123 0.036 Uiso 0.530(12) 1 calc PR A 2
C89 C 0.9120(5) 0.6181(4) 0.7430(3) 0.069(2) Uani 1 1 d . . .
H89A H 0.8769 0.5818 0.7041 0.103 Uiso 1 1 calc R . .
H89B H 0.9857 0.6539 0.7314 0.103 Uiso 1 1 calc R . .
H89C H 0.8626 0.6479 0.7539 0.103 Uiso 1 1 calc R . .
C90 C 0.9287(6) 0.5734(4) 0.8040(4) 0.072(2) Uani 1 1 d . . .
H90A H 0.8546 0.5367 0.8156 0.087 Uiso 1 1 calc R . .
H90B H 0.9783 0.5431 0.7933 0.087 Uiso 1 1 calc R . .
C91 C 0.9932(5) 0.5895(4) 0.9206(3) 0.0598(18) Uani 1 1 d . . .
H91A H 1.0466 0.5607 0.9148 0.072 Uiso 1 1 calc R . .
H91B H 0.9196 0.5521 0.9322 0.072 Uiso 1 1 calc R . .
C92 C 1.0398(5) 0.6514(4) 0.9775(3) 0.0614(18) Uani 1 1 d . . .
H92A H 1.0499 0.6268 1.0204 0.092 Uiso 1 1 calc R . .
H92B H 0.9866 0.6797 0.9830 0.092 Uiso 1 1 calc R . .
H92C H 1.1132 0.6878 0.9660 0.092 Uiso 1 1 calc R . .
C93 C 0.8962(5) 0.0723(4) 0.2276(3) 0.065(2) Uani 1 1 d . . .
H93A H 0.8655 0.0861 0.1844 0.098 Uiso 1 1 calc R . .
H93B H 0.8481 0.0204 0.2398 0.098 Uiso 1 1 calc R . .
H93C H 0.9734 0.0721 0.2224 0.098 Uiso 1 1 calc R . .
C94 C 0.8989(5) 0.1306(4) 0.2830(4) 0.066(2) Uani 1 1 d . . .
H94A H 0.9470 0.1833 0.2710 0.079 Uiso 1 1 calc R . .
H94B H 0.8212 0.1314 0.2884 0.079 Uiso 1 1 calc R . .
C95 C 0.9568(5) 0.1644(4) 0.3990(4) 0.073(2) Uani 1 1 d . . .
H95A H 0.8820 0.1681 0.4084 0.088 Uiso 1 1 calc R . .
H95B H 1.0065 0.2163 0.3864 0.088 Uiso 1 1 calc R . .
C96 C 1.0079(7) 0.1394(4) 0.4611(4) 0.099(3) Uani 1 1 d . . .
H96A H 1.0171 0.1772 0.4991 0.149 Uiso 1 1 calc R . .
H96B H 1.0823 0.1365 0.4516 0.149 Uiso 1 1 calc R . .
H96C H 0.9581 0.0882 0.4735 0.149 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.01547(9) 0.01289(9) 0.01463(9) 0.00024(7) 0.00195(7) 0.00467(7)
W2 0.01706(9) 0.01232(9) 0.01662(9) 0.00202(7) 0.00015(7) 0.00358(7)
O1 0.0190(15) 0.0154(15) 0.0189(15) -0.0003(12) -0.0012(12) 0.0080(12)
O2 0.0196(15) 0.0150(15) 0.0137(14) -0.0021(11) -0.0016(12) 0.0046(12)
O3 0.0178(15) 0.0153(15) 0.0245(16) 0.0025(12) -0.0044(12) 0.0051(12)
O4 0.0216(16) 0.0133(14) 0.0180(15) 0.0013(12) -0.0015(12) 0.0041(12)
O5 0.0180(15) 0.0096(14) 0.0245(16) 0.0015(12) -0.0021(12) 0.0019(12)
O7 0.042(2) 0.051(3) 0.057(3) -0.020(2) 0.009(2) 0.005(2)
O8 0.047(2) 0.060(3) 0.055(3) -0.006(2) -0.005(2) 0.024(2)
C1 0.021(2) 0.013(2) 0.023(2) -0.0006(17) 0.0019(18) 0.0046(18)
C2 0.026(2) 0.018(2) 0.022(2) 0.0043(18) -0.0006(19) 0.0093(19)
C3 0.026(2) 0.024(2) 0.027(3) 0.005(2) -0.004(2) 0.009(2)
C4 0.020(2) 0.025(2) 0.038(3) 0.007(2) 0.000(2) 0.012(2)
C5 0.027(2) 0.024(2) 0.026(2) -0.001(2) 0.002(2) 0.011(2)
C6 0.017(2) 0.016(2) 0.024(2) 0.0022(18) 0.0010(18) 0.0054(18)
C7 0.022(2) 0.013(2) 0.024(2) 0.0001(17) 0.0060(18) 0.0094(18)
C8 0.018(2) 0.020(2) 0.025(2) -0.0003(19) 0.0017(18) 0.0073(18)
C9 0.020(2) 0.022(2) 0.025(2) 0.0092(19) 0.0091(19) 0.0061(19)
C10 0.021(2) 0.021(2) 0.018(2) 0.0054(18) 0.0029(18) 0.0107(19)
C11 0.021(2) 0.019(2) 0.017(2) -0.0022(17) 0.0032(17) 0.0062(18)
C12 0.022(2) 0.013(2) 0.014(2) -0.0020(16) 0.0003(17) 0.0074(17)
C13 0.020(2) 0.018(2) 0.017(2) 0.0024(17) -0.0005(17) 0.0064(18)
C14 0.030(3) 0.029(3) 0.018(2) -0.0015(19) 0.0071(19) 0.012(2)
C15 0.030(3) 0.034(3) 0.013(2) -0.006(2) 0.0009(19) 0.004(2)
C16 0.021(2) 0.028(3) 0.026(2) -0.003(2) -0.0027(19) 0.006(2)
C17 0.018(2) 0.019(2) 0.019(2) 0.0031(18) 0.0016(17) 0.0041(18)
C18 0.021(2) 0.016(2) 0.014(2) 0.0007(17) 0.0021(17) 0.0052(18)
C19 0.027(2) 0.023(2) 0.018(2) -0.0005(18) -0.0050(19) 0.009(2)
C20 0.038(3) 0.040(3) 0.026(3) 0.002(2) -0.007(2) 0.016(2)
C21 0.045(3) 0.023(3) 0.024(3) -0.003(2) -0.002(2) 0.013(2)
C22 0.033(3) 0.041(3) 0.021(2) 0.005(2) 0.005(2) 0.010(2)
C23 0.017(2) 0.029(3) 0.023(2) -0.005(2) -0.0031(18) 0.0078(19)
C24 0.022(2) 0.043(3) 0.031(3) 0.001(2) 0.009(2) 0.006(2)
C25 0.025(3) 0.029(3) 0.044(3) -0.013(2) -0.003(2) 0.014(2)
C26 0.019(2) 0.048(3) 0.034(3) -0.010(2) -0.005(2) 0.014(2)
C27 0.018(2) 0.021(2) 0.016(2) 0.0013(17) 0.0006(17) 0.0077(18)
C28 0.027(2) 0.031(3) 0.021(2) -0.003(2) 0.0065(19) 0.010(2)
C32 0.016(2) 0.023(2) 0.015(2) 0.0008(18) -0.0003(17) 0.0032(18)
C33 0.018(2) 0.016(2) 0.014(2) 0.0032(17) 0.0005(16) 0.0064(17)
C34 0.027(2) 0.015(2) 0.015(2) 0.0022(17) 0.0068(18) 0.0061(18)
C35 0.029(3) 0.025(3) 0.037(3) 0.001(2) 0.005(2) 0.009(2)
C36 0.034(3) 0.023(3) 0.048(3) -0.008(2) 0.004(3) -0.009(2)
C37 0.061(4) 0.015(2) 0.043(3) -0.009(2) 0.009(3) 0.001(3)
C38 0.056(3) 0.019(2) 0.029(3) 0.000(2) 0.012(2) 0.014(2)
C39 0.034(3) 0.016(2) 0.023(2) 0.0021(18) 0.011(2) 0.008(2)
C40 0.032(3) 0.022(2) 0.030(3) 0.001(2) 0.008(2) 0.005(2)
C41 0.027(3) 0.017(3) 0.069(4) -0.003(2) -0.013(3) 0.005(2)
C42 0.022(2) 0.019(2) 0.025(2) -0.0018(19) 0.0045(19) 0.0003(19)
C43 0.028(3) 0.019(2) 0.045(3) 0.001(2) 0.001(2) 0.009(2)
C44 0.031(3) 0.024(3) 0.047(3) 0.002(2) -0.012(2) 0.007(2)
C45 0.029(2) 0.017(2) 0.014(2) -0.0010(17) 0.0013(18) 0.0127(19)
C46 0.024(2) 0.016(2) 0.017(2) 0.0012(17) 0.0031(18) 0.0097(18)
C47 0.024(2) 0.023(2) 0.024(2) 0.0024(19) 0.0011(19) 0.008(2)
C48 0.035(3) 0.037(3) 0.017(2) 0.002(2) -0.001(2) 0.015(2)
C49 0.032(3) 0.023(2) 0.018(2) 0.0031(19) 0.0069(19) 0.011(2)
C50 0.024(2) 0.014(2) 0.021(2) -0.0006(17) 0.0037(18) 0.0076(18)
C51 0.024(2) 0.012(2) 0.019(2) 0.0006(17) 0.0046(18) 0.0047(18)
C52 0.033(3) 0.020(2) 0.025(2) 0.0002(19) 0.010(2) 0.008(2)
C53 0.025(2) 0.021(2) 0.034(3) -0.001(2) 0.010(2) 0.009(2)
C54 0.020(2) 0.019(2) 0.035(3) -0.001(2) 0.004(2) 0.0071(19)
C55 0.023(2) 0.010(2) 0.029(2) 0.0010(18) 0.0035(19) 0.0069(18)
C56 0.020(2) 0.013(2) 0.021(2) 0.0019(17) 0.0033(17) 0.0065(17)
C57 0.018(2) 0.015(2) 0.027(2) -0.0015(18) 0.0000(18) 0.0081(18)
C58 0.017(2) 0.019(2) 0.036(3) 0.002(2) 0.009(2) 0.0049(18)
C59 0.021(2) 0.018(2) 0.042(3) -0.003(2) 0.004(2) 0.0002(19)
C60 0.024(2) 0.020(2) 0.029(3) -0.0054(19) 0.000(2) 0.0069(19)
C61 0.019(2) 0.019(2) 0.022(2) -0.0008(18) -0.0040(18) 0.0068(18)
C62 0.014(2) 0.020(2) 0.024(2) -0.0016(18) 0.0002(17) 0.0075(18)
C63 0.022(2) 0.017(2) 0.022(2) 0.0013(18) -0.0035(18) 0.0024(18)
C64 0.025(2) 0.027(3) 0.023(2) -0.001(2) -0.0085(19) 0.005(2)
C65 0.030(3) 0.022(2) 0.032(3) 0.003(2) -0.007(2) 0.007(2)
C66 0.022(2) 0.031(3) 0.024(2) 0.000(2) -0.0007(19) 0.006(2)
C67 0.020(2) 0.022(2) 0.023(2) -0.0019(19) -0.0038(18) 0.0078(19)
C68 0.027(3) 0.028(3) 0.025(2) -0.003(2) 0.000(2) 0.008(2)
C69 0.043(3) 0.024(3) 0.031(3) 0.001(2) -0.008(2) 0.015(2)
C70 0.030(3) 0.036(3) 0.025(3) -0.002(2) -0.004(2) 0.000(2)
C71 0.019(2) 0.033(3) 0.013(2) 0.0026(19) -0.0067(17) -0.002(2)
C72 0.028(3) 0.043(3) 0.029(3) 0.021(2) -0.002(2) -0.007(2)
C76 0.014(2) 0.029(3) 0.014(2) -0.0018(18) -0.0003(17) 0.0003(19)
C77 0.016(2) 0.015(2) 0.016(2) -0.0038(17) 0.0009(16) 0.0023(17)
C78 0.027(2) 0.017(2) 0.011(2) -0.0002(16) 0.0025(17) 0.0087(18)
C79 0.026(2) 0.021(2) 0.023(2) -0.0045(19) -0.0040(19) 0.007(2)
C80 0.032(3) 0.034(3) 0.028(3) -0.007(2) -0.007(2) 0.020(2)
C81 0.055(3) 0.030(3) 0.021(2) 0.002(2) -0.006(2) 0.029(3)
C82 0.051(3) 0.022(2) 0.021(2) 0.0038(19) 0.008(2) 0.020(2)
C83 0.032(3) 0.020(2) 0.020(2) 0.0007(18) 0.0086(19) 0.010(2)
C84 0.025(3) 0.042(3) 0.027(3) -0.006(2) 0.002(2) 0.011(2)
C86 0.058(4) 0.030(3) 0.032(3) 0.006(2) 0.019(3) 0.026(3)
C89 0.046(4) 0.103(6) 0.059(4) -0.008(4) 0.000(3) 0.027(4)
C90 0.077(5) 0.074(5) 0.074(5) -0.001(4) 0.006(4) 0.036(4)
C91 0.053(4) 0.063(4) 0.075(5) 0.008(4) 0.004(4) 0.036(4)
C92 0.042(4) 0.087(5) 0.060(4) 0.004(4) -0.006(3) 0.029(4)
C93 0.046(4) 0.086(5) 0.062(5) -0.028(4) -0.012(3) 0.023(4)
C94 0.041(4) 0.060(4) 0.095(6) -0.029(4) -0.014(4) 0.019(3)
C95 0.032(3) 0.085(5) 0.085(6) -0.053(5) 0.009(3) -0.001(3)
C96 0.120(7) 0.073(5) 0.056(5) -0.020(4) 0.032(5) -0.035(5)

_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 C33 1.910(4) . ?
W1 O1 1.967(3) . ?
W1 O2 1.984(3) . ?
W1 C27 2.026(4) . ?
W1 C32 2.030(4) . ?
W1 O3 2.288(3) . ?
W1 C12 2.452(4) . ?
W2 C77 1.914(4) . ?
W2 O5 1.957(3) . ?
W2 O4 1.989(3) . ?
W2 C76 2.028(4) . ?
W2 C71 2.041(4) . ?
W2 O6 2.288(7) . ?
W2 O6' 2.346(6) . ?
W2 C56 2.487(4) . ?
O1 C1 1.348(5) . ?
O2 C18 1.354(5) . ?
O3 C44 1.453(5) . ?
O3 C41 1.454(5) . ?
O4 C45 1.358(5) . ?
O5 C62 1.355(5) . ?
O6 C85 1.539(13) . ?
O6 C88 1.656(13) . ?
O6' C85' 1.281(11) . ?
O6' C88' 1.531(11) . ?
O7 C95 1.406(7) . ?
O7 C94 1.418(8) . ?
O8 C90 1.402(8) . ?
O8 C91 1.406(7) . ?
C1 C6 1.408(6) . ?
C1 C2 1.425(6) . ?
C2 C3 1.389(6) . ?
C2 C19 1.534(6) . ?
C3 C4 1.404(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.401(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.489(6) . ?
C7 C8 1.401(6) . ?
C7 C12 1.412(6) . ?
C8 C9 1.387(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.373(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.390(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.430(6) . ?
C11 C13 1.478(6) . ?
C12 C33 1.520(5) . ?
C13 C14 1.403(6) . ?
C13 C18 1.405(5) . ?
C14 C15 1.369(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.391(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.434(6) . ?
C17 C23 1.533(6) . ?
C19 C21 1.536(6) . ?
C19 C22 1.544(6) . ?
C19 C20 1.544(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.527(6) . ?
C23 C25 1.531(6) . ?
C23 C26 1.537(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.321(6) . ?
C27 C28 1.516(6) . ?
C28 C31' 1.39(3) . ?
C28 C29' 1.50(3) . ?
C28 C30 1.511(8) . ?
C28 C29 1.528(8) . ?
C28 C31 1.540(8) . ?
C28 C30' 1.62(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32 C40 1.484(6) . ?
C33 C34 1.463(6) . ?
C34 C39 1.400(6) . ?
C34 C35 1.401(6) . ?
C35 C36 1.387(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.375(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.378(7) . ?
C37 H37A 0.9500 . ?
C38 C39 1.396(6) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.507(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.524(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.491(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C50 1.414(6) . ?
C45 C46 1.420(6) . ?
C46 C47 1.395(6) . ?
C46 C63 1.538(6) . ?
C47 C48 1.382(6) . ?
C47 H47A 0.9500 . ?
C48 C49 1.369(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.405(6) . ?
C49 H49A 0.9500 . ?
C50 C51 1.476(6) . ?
C51 C52 1.400(6) . ?
C51 C56 1.428(6) . ?
C52 C53 1.368(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.386(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.399(6) . ?
C54 H54A 0.9500 . ?
C55 C56 1.412(6) . ?
C55 C57 1.490(6) . ?
C56 C77 1.523(5) . ?
C57 C58 1.404(6) . ?
C57 C62 1.405(6) . ?
C58 C59 1.375(6) . ?
C58 H58A 0.9500 . ?
C59 C60 1.386(6) . ?
C59 H59A 0.9500 . ?
C60 C61 1.397(6) . ?
C60 H60A 0.9500 . ?
C61 C62 1.420(6) . ?
C61 C67 1.547(6) . ?
C63 C65 1.533(6) . ?
C63 C66 1.537(6) . ?
C63 C64 1.543(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.525(6) . ?
C67 C70 1.536(6) . ?
C67 C69 1.540(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C76 1.323(6) . ?
C71 C72 1.516(6) . ?
C72 C73' 1.394(15) . ?
C72 C73 1.437(9) . ?
C72 C75' 1.449(15) . ?
C72 C75 1.47(1) . ?
C72 C74 1.675(10) . ?
C72 C74' 1.710(18) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C73' H73D 0.9800 . ?
C73' H73E 0.9800 . ?
C73' H73F 0.9800 . ?
C74' H74D 0.9800 . ?
C74' H74E 0.9800 . ?
C74' H74F 0.9800 . ?
C75' H75D 0.9800 . ?
C75' H75E 0.9800 . ?
C75' H75F 0.9800 . ?
C76 C84 1.498(6) . ?
C77 C78 1.466(6) . ?
C78 C83 1.396(6) . ?
C78 C79 1.398(6) . ?
C79 C80 1.391(6) . ?
C79 H79A 0.9500 . ?
C80 C81 1.391(7) . ?
C80 H80A 0.9500 . ?
C81 C82 1.384(7) . ?
C81 H81A 0.9500 . ?
C82 C83 1.392(6) . ?
C82 H82A 0.9500 . ?
C83 H83A 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C86 C87 1.411(12) . ?
C86 C85 1.517(12) . ?
C86 C85' 1.539(10) . ?
C86 C87' 1.639(13) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 H86C 0.9900 . ?
C86 H86D 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C87 C88 1.533(15) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C85' H85C 0.9900 . ?
C85' H85D 0.9900 . ?
C87' C88' 1.474(14) . ?
C87' H87C 0.9900 . ?
C87' H87D 0.9900 . ?
C88' H88C 0.9900 . ?
C88' H88D 0.9900 . ?
C89 C90 1.501(9) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.513(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.498(8) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.488(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 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
C33 W1 O1 96.78(14) . . ?
C33 W1 O2 92.21(14) . . ?
O1 W1 O2 151.66(11) . . ?
C33 W1 C27 127.42(17) . . ?
O1 W1 C27 98.10(14) . . ?
O2 W1 C27 97.57(14) . . ?
C33 W1 C32 89.64(17) . . ?
O1 W1 C32 101.06(14) . . ?
O2 W1 C32 105.84(14) . . ?
C27 W1 C32 38.01(16) . . ?
C33 W1 O3 133.51(14) . . ?
O1 W1 O3 76.6(1) . . ?
O2 W1 O3 77.73(10) . . ?
C27 W1 O3 99.01(14) . . ?
C32 W1 O3 136.84(14) . . ?
C33 W1 C12 38.32(14) . . ?
O1 W1 C12 85.62(12) . . ?
O2 W1 C12 84.96(12) . . ?
C27 W1 C12 165.73(15) . . ?
C32 W1 C12 127.79(15) . . ?
O3 W1 C12 95.25(12) . . ?
C77 W2 O5 97.26(14) . . ?
C77 W2 O4 91.57(14) . . ?
O5 W2 O4 148.49(11) . . ?
C77 W2 C76 88.81(17) . . ?
O5 W2 C76 101.00(14) . . ?
O4 W2 C76 109.40(14) . . ?
C77 W2 C71 126.07(18) . . ?
O5 W2 C71 100.51(14) . . ?
O4 W2 C71 98.44(14) . . ?
C76 W2 C71 37.95(17) . . ?
C77 W2 O6 142.0(2) . . ?
O5 W2 O6 73.5(2) . . ?
O4 W2 O6 80.9(2) . . ?
C76 W2 O6 128.9(2) . . ?
C71 W2 O6 92.0(2) . . ?
C77 W2 O6' 132.1(2) . . ?
O5 W2 O6' 76.75(18) . . ?
O4 W2 O6' 74.95(19) . . ?
C76 W2 O6' 139.1(2) . . ?
C71 W2 O6' 101.5(2) . . ?
O6 W2 O6' 10.7(2) . . ?
C77 W2 C56 37.74(14) . . ?
O5 W2 C56 84.20(13) . . ?
O4 W2 C56 84.55(12) . . ?
C76 W2 C56 126.08(15) . . ?
C71 W2 C56 163.80(16) . . ?
O6 W2 C56 104.2(2) . . ?
O6' W2 C56 94.6(2) . . ?
C1 O1 W1 132.4(3) . . ?
C18 O2 W1 130.6(2) . . ?
C44 O3 C41 108.7(3) . . ?
C44 O3 W1 125.6(2) . . ?
C41 O3 W1 124.4(2) . . ?
C45 O4 W2 130.4(2) . . ?
C62 O5 W2 132.7(3) . . ?
C85 O6 C88 94.9(7) . . ?
C85 O6 W2 122.5(6) . . ?
C88 O6 W2 118.8(5) . . ?
C85' O6' C88' 117.0(7) . . ?
C85' O6' W2 123.8(6) . . ?
C88' O6' W2 118.9(5) . . ?
C95 O7 C94 112.5(5) . . ?
C90 O8 C91 114.1(5) . . ?
O1 C1 C6 119.3(4) . . ?
O1 C1 C2 120.1(4) . . ?
C6 C1 C2 120.5(4) . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 C19 121.4(4) . . ?
C1 C2 C19 121.2(4) . . ?
C2 C3 C4 122.6(4) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 C7 118.8(4) . . ?
C1 C6 C7 121.4(4) . . ?
C8 C7 C12 119.6(4) . . ?
C8 C7 C6 117.2(4) . . ?
C12 C7 C6 123.2(4) . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 C11 121.7(4) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 C13 119.6(4) . . ?
C12 C11 C13 121.0(4) . . ?
C7 C12 C11 118.5(4) . . ?
C7 C12 C33 122.7(3) . . ?
C11 C12 C33 118.7(4) . . ?
C7 C12 W1 108.9(3) . . ?
C11 C12 W1 110.4(3) . . ?
C33 C12 W1 51.16(19) . . ?
C14 C13 C18 119.5(4) . . ?
C14 C13 C11 118.5(4) . . ?
C18 C13 C11 121.8(4) . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 122.7(4) . . ?
C17 C16 H16A 118.7 . . ?
C15 C16 H16A 118.7 . . ?
C16 C17 C18 116.9(4) . . ?
C16 C17 C23 120.6(4) . . ?
C18 C17 C23 122.4(4) . . ?
O2 C18 C13 120.1(4) . . ?
O2 C18 C17 119.2(3) . . ?
C13 C18 C17 120.6(4) . . ?
C2 C19 C21 111.7(4) . . ?
C2 C19 C22 109.0(4) . . ?
C21 C19 C22 110.3(4) . . ?
C2 C19 C20 112.0(4) . . ?
C21 C19 C20 106.5(4) . . ?
C22 C19 C20 107.2(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 110.4(4) . . ?
C24 C23 C17 108.9(4) . . ?
C25 C23 C17 111.4(4) . . ?
C24 C23 C26 107.7(4) . . ?
C25 C23 C26 107.1(4) . . ?
C17 C23 C26 111.3(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 139.0(4) . . ?
C32 C27 W1 71.2(2) . . ?
C28 C27 W1 149.8(3) . . ?
C31' C28 C29' 115(2) . . ?
C31' C28 C30 64.9(16) . . ?
C29' C28 C30 134.4(14) . . ?
C31' C28 C27 111.4(16) . . ?
C29' C28 C27 110.0(14) . . ?
C30 C28 C27 111.5(4) . . ?
C31' C28 C29 137.3(16) . . ?
C29' C28 C29 37.5(14) . . ?
C30 C28 C29 108.9(5) . . ?
C27 C28 C29 109.8(4) . . ?
C31' C28 C31 46.8(15) . . ?
C29' C28 C31 73.3(15) . . ?
C30 C28 C31 108.8(5) . . ?
C27 C28 C31 109.5(4) . . ?
C29 C28 C31 108.2(5) . . ?
C31' C28 C30' 108.4(19) . . ?
C29' C28 C30' 106.5(18) . . ?
C30 C28 C30' 44.7(10) . . ?
C27 C28 C30' 104.9(11) . . ?
C29 C28 C30' 70.4(11) . . ?
C31 C28 C30' 143.4(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C29' H29D 109.5 . . ?
C28 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28 C30' H30D 109.5 . . ?
C28 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C28 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C28 C31' H31D 109.5 . . ?
C28 C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C28 C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C27 C32 C40 138.2(4) . . ?
C27 C32 W1 70.8(2) . . ?
C40 C32 W1 150.6(3) . . ?
C34 C33 C12 117.9(3) . . ?
C34 C33 W1 150.6(3) . . ?
C12 C33 W1 90.5(2) . . ?
C39 C34 C35 117.8(4) . . ?
C39 C34 C33 121.1(4) . . ?
C35 C34 C33 121.0(4) . . ?
C36 C35 C34 120.8(4) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C37 C36 C35 120.3(5) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C38 120.4(5) . . ?
C36 C37 H37A 119.8 . . ?
C38 C37 H37A 119.8 . . ?
C37 C38 C39 119.7(5) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C38 C39 C34 120.8(4) . . ?
C38 C39 H39A 119.6 . . ?
C34 C39 H39A 119.6 . . ?
C32 C40 H40A 109.5 . . ?
C32 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C32 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C42 106.8(4) . . ?
O3 C41 H41A 110.4 . . ?
C42 C41 H41A 110.4 . . ?
O3 C41 H41B 110.4 . . ?
C42 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
C41 C42 C43 103.2(4) . . ?
C41 C42 H42A 111.1 . . ?
C43 C42 H42A 111.1 . . ?
C41 C42 H42B 111.1 . . ?
C43 C42 H42B 111.1 . . ?
H42A C42 H42B 109.1 . . ?
C44 C43 C42 102.9(4) . . ?
C44 C43 H43A 111.2 . . ?
C42 C43 H43A 111.2 . . ?
C44 C43 H43B 111.2 . . ?
C42 C43 H43B 111.2 . . ?
H43A C43 H43B 109.1 . . ?
O3 C44 C43 105.0(4) . . ?
O3 C44 H44A 110.8 . . ?
C43 C44 H44A 110.8 . . ?
O3 C44 H44B 110.8 . . ?
C43 C44 H44B 110.8 . . ?
H44A C44 H44B 108.8 . . ?
O4 C45 C50 119.6(4) . . ?
O4 C45 C46 119.8(4) . . ?
C50 C45 C46 120.5(4) . . ?
C47 C46 C45 117.1(4) . . ?
C47 C46 C63 120.3(4) . . ?
C45 C46 C63 122.5(4) . . ?
C48 C47 C46 123.1(4) . . ?
C48 C47 H47A 118.4 . . ?
C46 C47 H47A 118.4 . . ?
C49 C48 C47 119.2(4) . . ?
C49 C48 H48A 120.4 . . ?
C47 C48 H48A 120.4 . . ?
C48 C49 C50 121.3(4) . . ?
C48 C49 H49A 119.4 . . ?
C50 C49 H49A 119.4 . . ?
C49 C50 C45 118.8(4) . . ?
C49 C50 C51 118.4(4) . . ?
C45 C50 C51 122.7(4) . . ?
C52 C51 C56 118.8(4) . . ?
C52 C51 C50 120.0(4) . . ?
C56 C51 C50 121.1(4) . . ?
C53 C52 C51 121.3(4) . . ?
C53 C52 H52A 119.4 . . ?
C51 C52 H52A 119.4 . . ?
C52 C53 C54 119.9(4) . . ?
C52 C53 H53A 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C53 C54 C55 121.7(4) . . ?
C53 C54 H54A 119.2 . . ?
C55 C54 H54A 119.2 . . ?
C54 C55 C56 118.4(4) . . ?
C54 C55 C57 118.2(4) . . ?
C56 C55 C57 123.4(4) . . ?
C55 C56 C51 119.7(4) . . ?
C55 C56 C77 123.2(4) . . ?
C51 C56 C77 116.9(4) . . ?
C55 C56 W2 110.3(3) . . ?
C51 C56 W2 110.5(3) . . ?
C77 C56 W2 50.28(19) . . ?
C58 C57 C62 120.0(4) . . ?
C58 C57 C55 118.2(4) . . ?
C62 C57 C55 121.4(4) . . ?
C59 C58 C57 119.8(4) . . ?
C59 C58 H58A 120.1 . . ?
C57 C58 H58A 120.1 . . ?
C58 C59 C60 120.1(4) . . ?
C58 C59 H59A 119.9 . . ?
C60 C59 H59A 119.9 . . ?
C59 C60 C61 122.5(4) . . ?
C59 C60 H60A 118.8 . . ?
C61 C60 H60A 118.8 . . ?
C60 C61 C62 117.1(4) . . ?
C60 C61 C67 121.3(4) . . ?
C62 C61 C67 121.5(4) . . ?
O5 C62 C57 119.7(4) . . ?
O5 C62 C61 119.7(4) . . ?
C57 C62 C61 120.5(4) . . ?
C65 C63 C66 110.2(4) . . ?
C65 C63 C46 111.7(4) . . ?
C66 C63 C46 108.1(3) . . ?
C65 C63 C64 106.4(4) . . ?
C66 C63 C64 108.6(4) . . ?
C46 C63 C64 111.9(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C70 107.7(4) . . ?
C68 C67 C69 110.2(4) . . ?
C70 C67 C69 106.7(4) . . ?
C68 C67 C61 109.1(3) . . ?
C70 C67 C61 112.0(4) . . ?
C69 C67 C61 111.0(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 137.6(5) . . ?
C76 C71 W2 70.5(3) . . ?
C72 C71 W2 151.4(4) . . ?
C73' C72 C73 133.1(8) . . ?
C73' C72 C75' 117.3(10) . . ?
C73 C72 C75' 39.4(6) . . ?
C73' C72 C75 44.4(7) . . ?
C73 C72 C75 117.9(6) . . ?
C75' C72 C75 138.4(8) . . ?
C73' C72 C71 114.9(7) . . ?
C73 C72 C71 111.9(5) . . ?
C75' C72 C71 111.9(7) . . ?
C75 C72 C71 109.4(5) . . ?
C73' C72 C74 59.5(7) . . ?
C73 C72 C74 107.0(6) . . ?
C75' C72 C74 69.3(7) . . ?
C75 C72 C74 103.6(6) . . ?
C71 C72 C74 106.1(5) . . ?
C73' C72 C74' 99.9(9) . . ?
C73 C72 C74' 66.3(7) . . ?
C75' C72 C74' 104.0(9) . . ?
C75 C72 C74' 58.6(7) . . ?
C71 C72 C74' 106.8(7) . . ?
C74 C72 C74' 146.4(7) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C73' H73D 109.5 . . ?
C72 C73' H73E 109.5 . . ?
H73D C73' H73E 109.5 . . ?
C72 C73' H73F 109.5 . . ?
H73D C73' H73F 109.5 . . ?
H73E C73' H73F 109.5 . . ?
C72 C74' H74D 109.5 . . ?
C72 C74' H74E 109.5 . . ?
H74D C74' H74E 109.5 . . ?
C72 C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
C72 C75' H75D 109.5 . . ?
C72 C75' H75E 109.5 . . ?
H75D C75' H75E 109.5 . . ?
C72 C75' H75F 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
C71 C76 C84 139.1(4) . . ?
C71 C76 W2 71.6(3) . . ?
C84 C76 W2 148.2(3) . . ?
C78 C77 C56 117.9(3) . . ?
C78 C77 W2 148.7(3) . . ?
C56 C77 W2 92.0(2) . . ?
C83 C78 C79 117.8(4) . . ?
C83 C78 C77 121.4(4) . . ?
C79 C78 C77 120.7(4) . . ?
C80 C79 C78 121.1(4) . . ?
C80 C79 H79A 119.4 . . ?
C78 C79 H79A 119.4 . . ?
C81 C80 C79 120.2(4) . . ?
C81 C80 H80A 119.9 . . ?
C79 C80 H80A 119.9 . . ?
C82 C81 C80 119.2(4) . . ?
C82 C81 H81A 120.4 . . ?
C80 C81 H81A 120.4 . . ?
C81 C82 C83 120.6(4) . . ?
C81 C82 H82A 119.7 . . ?
C83 C82 H82A 119.7 . . ?
C82 C83 C78 120.9(4) . . ?
C82 C83 H83A 119.5 . . ?
C78 C83 H83A 119.5 . . ?
C76 C84 H84A 109.5 . . ?
C76 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C76 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C87 C86 C85 109.0(7) . . ?
C87 C86 C85' 107.4(7) . . ?
C85 C86 C85' 19.9(5) . . ?
C87 C86 C87' 19.5(6) . . ?
C85 C86 C87' 103.5(7) . . ?
C85' C86 C87' 95.9(6) . . ?
C87 C86 H86A 109.9 . . ?
C85 C86 H86A 109.9 . . ?
C85' C86 H86A 92.8 . . ?
C87' C86 H86A 95.4 . . ?
C87 C86 H86B 109.9 . . ?
C85 C86 H86B 109.9 . . ?
C85' C86 H86B 126.8 . . ?
C87' C86 H86B 128.4 . . ?
H86A C86 H86B 108.3 . . ?
C87 C86 H86C 93.4 . . ?
C85 C86 H86C 92.8 . . ?
C85' C86 H86C 112.6 . . ?
C87' C86 H86C 112.6 . . ?
H86A C86 H86C 138.9 . . ?
H86B C86 H86C 30.6 . . ?
C87 C86 H86D 119.5 . . ?
C85 C86 H86D 123.9 . . ?
C85' C86 H86D 112.6 . . ?
C87' C86 H86D 112.6 . . ?
H86A C86 H86D 28.9 . . ?
H86B C86 H86D 79.5 . . ?
H86C C86 H86D 110.1 . . ?
C86 C85 O6 107.1(8) . . ?
C86 C85 H85A 110.3 . . ?
O6 C85 H85A 110.3 . . ?
C86 C85 H85B 110.3 . . ?
O6 C85 H85B 110.3 . . ?
H85A C85 H85B 108.5 . . ?
C86 C87 C88 97.2(8) . . ?
C86 C87 H87A 112.3 . . ?
C88 C87 H87A 112.3 . . ?
C86 C87 H87B 112.3 . . ?
C88 C87 H87B 112.3 . . ?
H87A C87 H87B 109.9 . . ?
C87 C88 O6 100.4(8) . . ?
C87 C88 H88A 111.7 . . ?
O6 C88 H88A 111.7 . . ?
C87 C88 H88B 111.7 . . ?
O6 C88 H88B 111.7 . . ?
H88A C88 H88B 109.5 . . ?
O6' C85' C86 107.9(7) . . ?
O6' C85' H85C 110.1 . . ?
C86 C85' H85C 110.1 . . ?
O6' C85' H85D 110.1 . . ?
C86 C85' H85D 110.1 . . ?
H85C C85' H85D 108.4 . . ?
C88' C87' C86 103.9(8) . . ?
C88' C87' H87C 111.0 . . ?
C86 C87' H87C 111.0 . . ?
C88' C87' H87D 111.0 . . ?
C86 C87' H87D 111.0 . . ?
H87C C87' H87D 109.0 . . ?
C87' C88' O6' 94.5(8) . . ?
C87' C88' H88C 112.8 . . ?
O6' C88' H88C 112.8 . . ?
C87' C88' H88D 112.8 . . ?
O6' C88' H88D 112.8 . . ?
H88C C88' H88D 110.3 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O8 C90 C89 109.3(6) . . ?
O8 C90 H90A 109.8 . . ?
C89 C90 H90A 109.8 . . ?
O8 C90 H90B 109.8 . . ?
C89 C90 H90B 109.8 . . ?
H90A C90 H90B 108.3 . . ?
O8 C91 C92 108.8(5) . . ?
O8 C91 H91A 109.9 . . ?
C92 C91 H91A 109.9 . . ?
O8 C91 H91B 109.9 . . ?
C92 C91 H91B 109.9 . . ?
H91A C91 H91B 108.3 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O7 C94 C93 108.5(5) . . ?
O7 C94 H94A 110.0 . . ?
C93 C94 H94A 110.0 . . ?
O7 C94 H94B 110.0 . . ?
C93 C94 H94B 110.0 . . ?
H94A C94 H94B 108.4 . . ?
O7 C95 C96 108.9(6) . . ?
O7 C95 H95A 109.9 . . ?
C96 C95 H95A 109.9 . . ?
O7 C95 H95B 109.9 . . ?
C96 C95 H95B 109.9 . . ?
H95A C95 H95B 108.3 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.132


data_mcg7
_database_code_depnum_ccdc_archive 'CCDC 905665'
#TrackingRef 'mcg7.cif'


_audit_update_record             
;
2012-03-20 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H51 O3 W1, 0.5(C4 H10 O1)'
_chemical_formula_sum            'C45 H56 O3.50 W1'
_chemical_formula_weight         836.75

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4199(4)
_cell_length_b                   12.1830(5)
_cell_length_c                   17.6797(7)
_cell_angle_alpha                93.621(2)
_cell_angle_beta                 100.409(2)
_cell_angle_gamma                102.237(2)
_cell_volume                     1939.34(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    99(2)
_cell_measurement_reflns_used    9757
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      29.43

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    3.018
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5978
_exptl_absorpt_correction_T_max  0.8863
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        <1
_diffrn_reflns_number            53616
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8897
_reflns_number_gt                8071
_reflns_threshold_expression     I>2\s(I)

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

_refine_special_details          
;
All H atoms were positioned geometrically ( C---H = 0.93/1.00 \%A) and allowed
to ride with <i>U</i>~iso~(H)= 1.2/1.5<i>U</i>~eq~(C).
Methyl ones were allowed to rotate around the corresponding C---C.


The asymmetric unit consists of the W complex and a half ether solvent molecule.
The solvent is located on an inversion center and was also further disordered
and refined in two parts.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.9143P] where P=(Fo^2^+2Fc^2^)/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         8897
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0655
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.605938(12) 0.805133(9) 0.740919(6) 0.01503(4) Uani 1 1 d . . .
O1 O 0.6525(2) 0.95721(17) 0.70656(12) 0.0208(4) Uani 1 1 d . . .
O2 O 0.4609(2) 0.66411(16) 0.74662(11) 0.0169(4) Uani 1 1 d . . .
O3 O 0.3923(2) 0.87217(18) 0.73933(13) 0.0223(5) Uani 1 1 d . . .
C1 C 0.7315(3) 0.9960(3) 0.65288(18) 0.0214(6) Uani 1 1 d . . .
C2 C 0.8360(4) 1.1008(3) 0.6695(2) 0.0255(7) Uani 1 1 d . . .
C3 C 0.9143(4) 1.1359(3) 0.6120(2) 0.0302(8) Uani 1 1 d . . .
H3A H 0.9882 1.2044 0.6226 0.036 Uiso 1 1 calc R . .
C4 C 0.8884(4) 1.0746(3) 0.5400(2) 0.0331(8) Uani 1 1 d . . .
H4A H 0.9441 1.1009 0.5024 0.040 Uiso 1 1 calc R . .
C5 C 0.7810(4) 0.9752(3) 0.5235(2) 0.0290(8) Uani 1 1 d . . .
H5A H 0.7608 0.9342 0.4738 0.035 Uiso 1 1 calc R . .
C6 C 0.7013(4) 0.9340(3) 0.57946(19) 0.0233(7) Uani 1 1 d . . .
C7 C 0.5787(4) 0.8318(3) 0.55805(17) 0.0219(6) Uani 1 1 d . . .
C8 C 0.4718(4) 0.8274(3) 0.49174(18) 0.0288(8) Uani 1 1 d . . .
H8A H 0.4779 0.8891 0.4613 0.035 Uiso 1 1 calc R . .
C9 C 0.3547(4) 0.7317(3) 0.46990(18) 0.0281(7) Uani 1 1 d . . .
H9A H 0.2838 0.7277 0.4236 0.034 Uiso 1 1 calc R . .
C10 C 0.3416(4) 0.6431(3) 0.51524(18) 0.0263(7) Uani 1 1 d . . .
H10A H 0.2601 0.5798 0.5006 0.032 Uiso 1 1 calc R . .
C11 C 0.4469(3) 0.6456(3) 0.58220(17) 0.0186(6) Uani 1 1 d . . .
C12 C 0.5699(3) 0.7386(3) 0.60257(17) 0.0185(6) Uani 1 1 d . . .
C13 C 0.4302(3) 0.5475(3) 0.62806(18) 0.0191(6) Uani 1 1 d . . .
C14 C 0.3935(3) 0.4390(3) 0.58797(19) 0.0242(7) Uani 1 1 d . . .
H14A H 0.3857 0.4306 0.5335 0.029 Uiso 1 1 calc R . .
C15 C 0.3688(4) 0.3446(3) 0.6268(2) 0.0301(8) Uani 1 1 d . . .
H15A H 0.3425 0.2714 0.5992 0.036 Uiso 1 1 calc R . .
C16 C 0.3825(4) 0.3570(3) 0.7061(2) 0.0274(7) Uani 1 1 d . . .
H16A H 0.3667 0.2911 0.7322 0.033 Uiso 1 1 calc R . .
C17 C 0.4186(3) 0.4628(3) 0.74971(18) 0.0215(6) Uani 1 1 d . . .
C18 C 0.4387(3) 0.5589(2) 0.70863(17) 0.0174(6) Uani 1 1 d . . .
C19 C 0.8640(4) 1.1736(3) 0.7472(2) 0.0275(7) Uani 1 1 d . . .
C20 C 0.9669(4) 1.2891(3) 0.7469(2) 0.0385(9) Uani 1 1 d . . .
H20A H 1.0614 1.2787 0.7354 0.058 Uiso 1 1 calc R . .
H20B H 0.9847 1.3322 0.7978 0.058 Uiso 1 1 calc R . .
H20C H 0.9206 1.3304 0.7073 0.058 Uiso 1 1 calc R . .
C21 C 0.7173(4) 1.1964(3) 0.7651(2) 0.0357(9) Uani 1 1 d . . .
H21A H 0.6713 1.2349 0.7236 0.054 Uiso 1 1 calc R . .
H21B H 0.7379 1.2442 0.8143 0.054 Uiso 1 1 calc R . .
H21C H 0.6497 1.1246 0.7687 0.054 Uiso 1 1 calc R . .
C22 C 0.9383(4) 1.1135(3) 0.8115(2) 0.0326(8) Uani 1 1 d . . .
H22A H 1.0310 1.0997 0.7994 0.049 Uiso 1 1 calc R . .
H22B H 0.8717 1.0414 0.8153 0.049 Uiso 1 1 calc R . .
H22C H 0.9598 1.1611 0.8609 0.049 Uiso 1 1 calc R . .
C23 C 0.4388(4) 0.4709(3) 0.83822(19) 0.0244(7) Uani 1 1 d . . .
C24 C 0.5990(4) 0.5329(3) 0.8739(2) 0.0304(7) Uani 1 1 d . . .
H24A H 0.6197 0.6079 0.8557 0.046 Uiso 1 1 calc R . .
H24B H 0.6675 0.4895 0.8584 0.046 Uiso 1 1 calc R . .
H24C H 0.6122 0.5408 0.9304 0.046 Uiso 1 1 calc R . .
C25 C 0.3286(4) 0.5325(3) 0.8662(2) 0.0308(8) Uani 1 1 d . . .
H25A H 0.2272 0.4919 0.8429 0.046 Uiso 1 1 calc R . .
H25B H 0.3459 0.6095 0.8511 0.046 Uiso 1 1 calc R . .
H25C H 0.3425 0.5356 0.9227 0.046 Uiso 1 1 calc R . .
C26 C 0.4143(4) 0.3547(3) 0.8691(2) 0.0341(8) Uani 1 1 d . . .
H26A H 0.3129 0.3120 0.8478 0.051 Uiso 1 1 calc R . .
H26B H 0.4299 0.3647 0.9256 0.051 Uiso 1 1 calc R . .
H26C H 0.4847 0.3132 0.8535 0.051 Uiso 1 1 calc R . .
C27 C 0.6950(3) 0.8436(2) 0.85628(18) 0.0200(6) Uani 1 1 d . . .
C28 C 0.6896(4) 0.8891(3) 0.9373(2) 0.0359(9) Uani 1 1 d . . .
C29 C 0.6736(10) 1.0060(4) 0.9380(4) 0.132(4) Uani 1 1 d . . .
H29A H 0.6702 1.0348 0.9905 0.198 Uiso 1 1 calc R . .
H29B H 0.5817 1.0089 0.9027 0.198 Uiso 1 1 calc R . .
H29C H 0.7582 1.0526 0.9212 0.198 Uiso 1 1 calc R . .
C30 C 0.8258(11) 0.8815(14) 0.9889(4) 0.336(12) Uani 1 1 d . . .
H30A H 0.8244 0.9107 1.0417 0.505 Uiso 1 1 calc R . .
H30B H 0.9112 0.9262 0.9718 0.505 Uiso 1 1 calc R . .
H30C H 0.8332 0.8024 0.9881 0.505 Uiso 1 1 calc R . .
C31 C 0.5641(11) 0.8214(5) 0.9644(4) 0.140(4) Uani 1 1 d . . .
H31A H 0.5627 0.8522 1.0168 0.210 Uiso 1 1 calc R . .
H31B H 0.5743 0.7431 0.9650 0.210 Uiso 1 1 calc R . .
H31C H 0.4715 0.8239 0.9297 0.210 Uiso 1 1 calc R . .
C32 C 0.7868(3) 0.8035(2) 0.82060(18) 0.0196(6) Uani 1 1 d . . .
H32A H 0.8023 0.7282 0.8328 0.024 Uiso 1 1 calc R . .
H32B H 0.8792 0.8576 0.8168 0.024 Uiso 1 1 calc R . .
C33 C 0.6955(3) 0.7345(2) 0.66894(17) 0.0164(6) Uani 1 1 d . . .
C34 C 0.8146(3) 0.6810(2) 0.65375(17) 0.0165(6) Uani 1 1 d . . .
C35 C 0.8658(3) 0.6899(2) 0.58400(18) 0.0205(6) Uani 1 1 d . . .
H35A H 0.8226 0.7311 0.5459 0.025 Uiso 1 1 calc R . .
C36 C 0.9786(4) 0.6390(3) 0.5702(2) 0.0261(7) Uani 1 1 d . . .
H36A H 1.0124 0.6463 0.5228 0.031 Uiso 1 1 calc R . .
C37 C 1.0421(4) 0.5782(3) 0.6245(2) 0.0288(7) Uani 1 1 d . . .
H37A H 1.1189 0.5432 0.6146 0.035 Uiso 1 1 calc R . .
C38 C 0.9927(4) 0.5683(3) 0.6939(2) 0.0275(7) Uani 1 1 d . . .
H38A H 1.0366 0.5268 0.7315 0.033 Uiso 1 1 calc R . .
C39 C 0.8800(3) 0.6185(3) 0.70848(19) 0.0224(6) Uani 1 1 d . . .
H39A H 0.8467 0.6105 0.7559 0.027 Uiso 1 1 calc R . .
C40 C 0.2722(5) 0.8210(3) 0.7742(3) 0.0574(14) Uani 1 1 d . . .
H40A H 0.3079 0.8108 0.8290 0.069 Uiso 1 1 calc R . .
H40B H 0.2185 0.7469 0.7459 0.069 Uiso 1 1 calc R . .
C41 C 0.1744(5) 0.9063(4) 0.7677(4) 0.0687(17) Uani 1 1 d . . .
H41A H 0.2045 0.9637 0.8132 0.082 Uiso 1 1 calc R . .
H41B H 0.0689 0.8682 0.7634 0.082 Uiso 1 1 calc R . .
C42 C 0.1990(6) 0.9606(6) 0.6935(3) 0.0791(19) Uani 1 1 d . . .
H42A H 0.1133 0.9305 0.6506 0.095 Uiso 1 1 calc R . .
H42B H 0.2131 1.0436 0.7019 0.095 Uiso 1 1 calc R . .
C43 C 0.3321(5) 0.9306(5) 0.6763(3) 0.0626(15) Uani 1 1 d . . .
H43A H 0.3078 0.8810 0.6270 0.075 Uiso 1 1 calc R . .
H43B H 0.4058 0.9995 0.6713 0.075 Uiso 1 1 calc R . .
O4 O 0.956(5) 0.474(4) 0.0060(15) 0.034(4) Uiso 0.15 1 d P A -1
C44 C 1.059(4) 0.667(3) -0.0630(18) 0.034(4) Uiso 0.15 1 d P A -1
H44A H 1.1567 0.7180 -0.0565 0.052 Uiso 0.15 1 calc PR A -1
H44B H 0.9859 0.7114 -0.0547 0.052 Uiso 0.15 1 calc PR A -1
H44C H 1.0301 0.6283 -0.1155 0.052 Uiso 0.15 1 calc PR A -1
C45 C 1.064(6) 0.561(3) 0.009(4) 0.034(4) Uiso 0.15 1 d P A -1
H45A H 1.1537 0.5319 0.0066 0.041 Uiso 0.15 1 calc PR A -1
H45B H 1.0806 0.6034 0.0603 0.041 Uiso 0.15 1 calc PR A -1
C46 C 0.982(4) 0.391(3) 0.061(2) 0.034(4) Uiso 0.15 1 d P A -1
H46A H 0.9561 0.4073 0.1116 0.041 Uiso 0.15 1 calc PR A -1
H46B H 1.0821 0.3753 0.0672 0.041 Uiso 0.15 1 calc PR A -1
C47 C 0.861(3) 0.303(2) 0.0045(16) 0.034(4) Uiso 0.15 1 d P A -1
H47A H 0.8448 0.2304 0.0268 0.052 Uiso 0.15 1 calc PR A -1
H47B H 0.8927 0.2925 -0.0448 0.052 Uiso 0.15 1 calc PR A -1
H47C H 0.7683 0.3287 -0.0044 0.052 Uiso 0.15 1 calc PR A -1
O4' O 1.032(2) 0.5248(19) 0.0145(7) 0.0377(17) Uiso 0.35 1 d P B -2
C44' C 1.1348(16) 0.7127(11) -0.0275(8) 0.0377(17) Uiso 0.35 1 d P B -2
H44D H 1.1165 0.7565 -0.0714 0.057 Uiso 0.35 1 calc PR B -2
H44E H 1.2360 0.7013 -0.0206 0.057 Uiso 0.35 1 calc PR B -2
H44F H 1.1225 0.7537 0.0195 0.057 Uiso 0.35 1 calc PR B -2
C45' C 1.0213(18) 0.5946(15) -0.0436(9) 0.0377(17) Uiso 0.35 1 d P B -2
H45C H 0.9197 0.6079 -0.0537 0.045 Uiso 0.35 1 calc PR B -2
H45D H 1.0350 0.5546 -0.0913 0.045 Uiso 0.35 1 calc PR B -2
C46' C 0.936(2) 0.4135(12) -0.0110(12) 0.0377(17) Uiso 0.35 1 d P B -2
H46C H 0.8304 0.4177 -0.0205 0.045 Uiso 0.35 1 calc PR B -2
H46D H 0.9579 0.3815 -0.0593 0.045 Uiso 0.35 1 calc PR B -2
C47' C 0.9638(17) 0.3518(13) 0.0448(9) 0.0377(17) Uiso 0.35 1 d P B -2
H47D H 0.9010 0.2755 0.0311 0.057 Uiso 0.35 1 calc PR B -2
H47E H 0.9432 0.3854 0.0923 0.057 Uiso 0.35 1 calc PR B -2
H47F H 1.0683 0.3480 0.0531 0.057 Uiso 0.35 1 calc PR B -2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.01501(6) 0.01687(6) 0.01411(6) 0.00206(4) 0.00352(4) 0.00497(4)
O1 0.0243(11) 0.0207(10) 0.0215(11) 0.0066(9) 0.0098(9) 0.0086(9)
O2 0.0172(10) 0.0185(10) 0.0159(10) 0.0009(8) 0.0051(8) 0.0048(8)
O3 0.0183(11) 0.0229(11) 0.0267(12) 0.0017(9) 0.0051(9) 0.0067(9)
C1 0.0226(15) 0.0218(15) 0.0267(17) 0.0113(13) 0.0113(13) 0.0124(13)
C2 0.0273(17) 0.0223(15) 0.0339(19) 0.0117(14) 0.0123(14) 0.0131(14)
C3 0.0277(18) 0.0226(16) 0.048(2) 0.0151(15) 0.0173(16) 0.0112(14)
C4 0.039(2) 0.0300(18) 0.044(2) 0.0181(16) 0.0265(18) 0.0179(16)
C5 0.041(2) 0.0281(17) 0.0303(18) 0.0139(14) 0.0202(16) 0.0205(16)
C6 0.0291(17) 0.0235(15) 0.0264(17) 0.0122(13) 0.0133(14) 0.0170(14)
C7 0.0282(16) 0.0276(16) 0.0170(15) 0.0041(12) 0.0099(13) 0.0171(14)
C8 0.038(2) 0.0400(19) 0.0173(16) 0.0074(14) 0.0084(14) 0.0261(17)
C9 0.0273(17) 0.048(2) 0.0146(15) 0.0022(14) 0.0031(13) 0.0215(16)
C10 0.0183(15) 0.044(2) 0.0178(16) -0.0023(14) 0.0038(12) 0.0125(15)
C11 0.0152(14) 0.0281(16) 0.0144(14) -0.0017(12) 0.0045(11) 0.0089(12)
C12 0.0185(14) 0.0252(15) 0.0148(14) 0.0012(12) 0.0052(12) 0.0099(12)
C13 0.0121(13) 0.0248(15) 0.0203(15) -0.0021(12) 0.0045(12) 0.0038(12)
C14 0.0183(15) 0.0300(17) 0.0230(16) -0.0065(13) 0.0070(13) 0.0030(13)
C15 0.0282(18) 0.0240(16) 0.036(2) -0.0104(14) 0.0125(15) 0.0003(14)
C16 0.0286(18) 0.0193(15) 0.0358(19) 0.0007(14) 0.0137(15) 0.0032(13)
C17 0.0206(15) 0.0217(15) 0.0233(16) 0.0005(12) 0.0084(13) 0.0044(13)
C18 0.0129(13) 0.0192(14) 0.0201(15) -0.0013(12) 0.0045(11) 0.0031(11)
C19 0.0272(17) 0.0191(15) 0.038(2) 0.0069(14) 0.0100(15) 0.0056(13)
C20 0.042(2) 0.0261(18) 0.043(2) 0.0086(16) 0.0057(18) -0.0008(16)
C21 0.036(2) 0.0242(17) 0.051(2) -0.0023(16) 0.0153(18) 0.0111(16)
C22 0.039(2) 0.0278(17) 0.034(2) 0.0088(15) 0.0085(16) 0.0101(16)
C23 0.0321(18) 0.0215(15) 0.0223(16) 0.0071(13) 0.0103(14) 0.0066(14)
C24 0.0350(19) 0.0294(18) 0.0238(18) 0.0073(14) 0.0007(15) 0.0039(15)
C25 0.043(2) 0.0307(18) 0.0243(18) 0.0062(14) 0.0170(16) 0.0107(16)
C26 0.043(2) 0.0258(17) 0.036(2) 0.0116(15) 0.0142(17) 0.0044(16)
C27 0.0216(15) 0.0172(14) 0.0190(15) 0.0001(12) 0.0012(12) 0.0026(12)
C28 0.0332(19) 0.053(2) 0.0204(17) -0.0131(16) -0.0039(15) 0.0209(18)
C29 0.290(11) 0.025(2) 0.110(5) -0.007(3) 0.157(7) 0.008(4)
C30 0.22(1) 0.77(3) 0.063(5) -0.193(10) -0.104(6) 0.377(17)
C31 0.282(11) 0.054(3) 0.074(4) -0.027(3) 0.126(6) -0.050(5)
C32 0.0181(14) 0.0171(14) 0.0216(16) 0.0042(12) 0.0028(12) -0.0004(12)
C33 0.0163(14) 0.0172(13) 0.0159(14) 0.0044(11) 0.0025(11) 0.0037(11)
C34 0.0135(13) 0.0137(13) 0.0213(15) 0.0014(11) 0.0030(11) 0.0012(11)
C35 0.0183(15) 0.0200(14) 0.0229(16) 0.0024(12) 0.0035(12) 0.0041(12)
C36 0.0214(16) 0.0280(17) 0.0302(18) 0.0000(14) 0.0095(14) 0.0055(14)
C37 0.0188(16) 0.0249(16) 0.045(2) 0.0001(15) 0.0060(15) 0.0107(14)
C38 0.0229(16) 0.0220(16) 0.039(2) 0.0074(14) 0.0019(14) 0.0098(14)
C39 0.0207(15) 0.0207(15) 0.0256(17) 0.0059(13) 0.0033(13) 0.0040(13)
C40 0.035(2) 0.032(2) 0.119(5) 0.015(2) 0.046(3) 0.0108(18)
C41 0.048(3) 0.049(3) 0.129(5) 0.019(3) 0.048(3) 0.024(2)
C42 0.066(4) 0.124(5) 0.070(4) 0.023(4) 0.020(3) 0.064(4)
C43 0.059(3) 0.114(4) 0.041(2) 0.031(3) 0.017(2) 0.062(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C33 1.905(3) . ?
W1 O1 1.972(2) . ?
W1 O2 1.976(2) . ?
W1 C32 2.009(3) . ?
W1 C27 2.044(3) . ?
W1 O3 2.323(2) . ?
W1 C12 2.467(3) . ?
O1 C1 1.357(4) . ?
O2 C18 1.365(3) . ?
O3 C40 1.432(4) . ?
O3 C43 1.453(5) . ?
C1 C6 1.410(5) . ?
C1 C2 1.415(5) . ?
C2 C3 1.397(5) . ?
C2 C19 1.536(5) . ?
C3 C4 1.389(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.401(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.483(5) . ?
C7 C8 1.391(5) . ?
C7 C12 1.419(4) . ?
C8 C9 1.403(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.383(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.394(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.413(4) . ?
C11 C13 1.483(4) . ?
C12 C33 1.520(4) . ?
C13 C14 1.403(4) . ?
C13 C18 1.409(4) . ?
C14 C15 1.375(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.401(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.414(4) . ?
C17 C23 1.536(4) . ?
C19 C20 1.531(5) . ?
C19 C22 1.534(5) . ?
C19 C21 1.548(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.535(4) . ?
C23 C24 1.536(5) . ?
C23 C26 1.536(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.312(4) . ?
C27 C28 1.516(4) . ?
C28 C30 1.457(7) . ?
C28 C29 1.464(6) . ?
C28 C31 1.466(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.467(4) . ?
C34 C39 1.405(4) . ?
C34 C35 1.405(4) . ?
C35 C36 1.388(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.378(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.392(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.386(4) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C41 1.525(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.539(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.455(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
O4 C45 1.30(5) . ?
O4 C46 1.47(5) . ?
C44 C45 1.87(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.55(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O4' C45' 1.378(19) . ?
O4' C46' 1.45(3) . ?
C44' C45' 1.57(2) . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C46' C47' 1.30(3) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 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
C33 W1 O1 96.0(1) . . ?
C33 W1 O2 93.15(10) . . ?
O1 W1 O2 150.25(9) . . ?
C33 W1 C32 86.60(12) . . ?
O1 W1 C32 103.17(11) . . ?
O2 W1 C32 105.59(10) . . ?
C33 W1 C27 124.26(12) . . ?
O1 W1 C27 99.50(11) . . ?
O2 W1 C27 98.53(10) . . ?
C32 W1 C27 37.76(12) . . ?
C33 W1 O3 137.67(10) . . ?
O1 W1 O3 75.10(8) . . ?
O2 W1 O3 79.09(8) . . ?
C32 W1 O3 135.67(10) . . ?
C27 W1 O3 98.07(10) . . ?
C33 W1 C12 38.0(1) . . ?
O1 W1 C12 84.64(9) . . ?
O2 W1 C12 85.36(9) . . ?
C32 W1 C12 124.51(11) . . ?
C27 W1 C12 162.25(11) . . ?
O3 W1 C12 99.68(8) . . ?
C1 O1 W1 130.22(17) . . ?
C18 O2 W1 130.33(17) . . ?
C40 O3 C43 107.6(3) . . ?
C40 O3 W1 124.1(2) . . ?
C43 O3 W1 122.3(2) . . ?
O1 C1 C6 119.1(3) . . ?
O1 C1 C2 119.8(3) . . ?
C6 C1 C2 121.0(3) . . ?
C3 C2 C1 117.1(3) . . ?
C3 C2 C19 120.9(3) . . ?
C1 C2 C19 122.1(3) . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3A 118.7 . . ?
C2 C3 H3A 118.7 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C7 119.3(3) . . ?
C1 C6 C7 121.4(3) . . ?
C8 C7 C12 119.6(3) . . ?
C8 C7 C6 118.6(3) . . ?
C12 C7 C6 121.7(3) . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 C13 118.8(3) . . ?
C12 C11 C13 121.8(3) . . ?
C11 C12 C7 119.6(3) . . ?
C11 C12 C33 119.6(3) . . ?
C7 C12 C33 120.7(3) . . ?
C11 C12 W1 109.87(19) . . ?
C7 C12 W1 110.0(2) . . ?
C33 C12 W1 50.50(13) . . ?
C14 C13 C18 119.2(3) . . ?
C14 C13 C11 117.9(3) . . ?
C18 C13 C11 122.8(3) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C15 C16 C17 122.8(3) . . ?
C15 C16 H16A 118.6 . . ?
C17 C16 H16A 118.6 . . ?
C16 C17 C18 116.9(3) . . ?
C16 C17 C23 120.3(3) . . ?
C18 C17 C23 122.8(3) . . ?
O2 C18 C13 119.2(3) . . ?
O2 C18 C17 119.9(3) . . ?
C13 C18 C17 120.8(3) . . ?
C20 C19 C22 107.8(3) . . ?
C20 C19 C2 111.8(3) . . ?
C22 C19 C2 109.3(3) . . ?
C20 C19 C21 106.7(3) . . ?
C22 C19 C21 110.4(3) . . ?
C2 C19 C21 110.8(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C17 110.9(3) . . ?
C25 C23 C24 110.6(3) . . ?
C17 C23 C24 108.8(3) . . ?
C25 C23 C26 107.0(3) . . ?
C17 C23 C26 112.8(3) . . ?
C24 C23 C26 106.6(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 138.4(3) . . ?
C32 C27 W1 69.69(19) . . ?
C28 C27 W1 151.9(2) . . ?
C30 C28 C29 111.0(8) . . ?
C30 C28 C31 108.2(8) . . ?
C29 C28 C31 108.6(5) . . ?
C30 C28 C27 108.3(3) . . ?
C29 C28 C27 109.9(4) . . ?
C31 C28 C27 110.8(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 W1 72.55(19) . . ?
C27 C32 H32A 116.3 . . ?
W1 C32 H32A 116.3 . . ?
C27 C32 H32B 116.3 . . ?
W1 C32 H32B 116.3 . . ?
H32A C32 H32B 113.3 . . ?
C34 C33 C12 119.2(2) . . ?
C34 C33 W1 149.2(2) . . ?
C12 C33 W1 91.50(17) . . ?
C39 C34 C35 118.0(3) . . ?
C39 C34 C33 120.8(3) . . ?
C35 C34 C33 121.2(3) . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C36 C37 C38 119.5(3) . . ?
C36 C37 H37A 120.3 . . ?
C38 C37 H37A 120.3 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C38 C39 C34 120.5(3) . . ?
C38 C39 H39A 119.7 . . ?
C34 C39 H39A 119.7 . . ?
O3 C40 C41 102.9(3) . . ?
O3 C40 H40A 111.2 . . ?
C41 C40 H40A 111.2 . . ?
O3 C40 H40B 111.2 . . ?
C41 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
C40 C41 C42 104.3(4) . . ?
C40 C41 H41A 110.9 . . ?
C42 C41 H41A 110.9 . . ?
C40 C41 H41B 110.9 . . ?
C42 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
C43 C42 C41 105.1(4) . . ?
C43 C42 H42A 110.7 . . ?
C41 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
O3 C43 C42 108.1(4) . . ?
O3 C43 H43A 110.1 . . ?
C42 C43 H43A 110.1 . . ?
O3 C43 H43B 110.1 . . ?
C42 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
C45 O4 C46 117(4) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O4 C45 C44 123(3) . . ?
O4 C45 H45A 106.6 . . ?
C44 C45 H45A 106.6 . . ?
O4 C45 H45B 106.7 . . ?
C44 C45 H45B 106.7 . . ?
H45A C45 H45B 106.6 . . ?
O4 C46 C47 87(3) . . ?
O4 C46 H46A 114.1 . . ?
C47 C46 H46A 114.1 . . ?
O4 C46 H46B 114.1 . . ?
C47 C46 H46B 114.1 . . ?
H46A C46 H46B 111.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45' O4' C46' 110.7(16) . . ?
C45' C44' H44D 109.5 . . ?
C45' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C45' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
O4' C45' C44' 115.9(16) . . ?
O4' C45' H45C 108.3 . . ?
C44' C45' H45C 108.3 . . ?
O4' C45' H45D 108.3 . . ?
C44' C45' H45D 108.3 . . ?
H45C C45' H45D 107.4 . . ?
C47' C46' O4' 105.8(16) . . ?
C47' C46' H46C 110.6 . . ?
O4' C46' H46C 110.6 . . ?
C47' C46' H46D 110.6 . . ?
O4' C46' H46D 110.6 . . ?
H46C C46' H46D 108.7 . . ?
C46' C47' H47D 109.5 . . ?
C46' C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C46' C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.205
_refine_diff_density_min         -2.364
_refine_diff_density_rms         0.103


data_mcg9
_database_code_depnum_ccdc_archive 'CCDC 905666'
#TrackingRef 'mcg9.cif'


_audit_update_record             
;
2012-08-29 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H50 O2 W1, 0.5(C4 H10 O1)'
_chemical_formula_sum            'C50 H55 O2.50 W'
_chemical_formula_weight         879.79

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c '

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

_cell_length_a                   9.6683(5)
_cell_length_b                   40.736(2)
_cell_length_c                   21.0306(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.047(1)
_cell_angle_gamma                90.00
_cell_volume                     8220.3(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.83

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3592
_exptl_absorpt_coefficient_mu    2.851
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7188
_exptl_absorpt_correction_T_max  0.8801
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        <1
_diffrn_reflns_number            73336
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.00
_diffrn_reflns_theta_max         27.50
_reflns_number_total             18795
_reflns_number_gt                12987
_reflns_threshold_expression     I>2\s(I)

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


_refine_special_details          
;
All H atoms were positioned geometrically ( C---H = 0.93/1.00 \%A) and allowed
to ride with <i>U</i>~iso~(H)= 1.2/1.5<i>U</i>~eq~(C).
Methyl ones were allowed to rotate around the corresponding C---C.

The asymmetric unit consists of two W complexes and an ether solvent molecule.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         18795
_refine_ls_number_parameters     986
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.334648(17) 0.994840(4) 0.217049(8) 0.01099(5) Uani 1 1 d . . .
O1 O 0.4512(3) 1.02278(7) 0.27952(13) 0.0133(7) Uani 1 1 d . . .
O2 O 0.2582(3) 0.96647(6) 0.14525(13) 0.0124(6) Uani 1 1 d . . .
C1 C 0.2427(4) 0.93328(10) 0.1432(2) 0.0129(9) Uani 1 1 d . . .
C2 C 0.1203(4) 0.92002(10) 0.1086(2) 0.015(1) Uani 1 1 d . . .
C3 C 0.1071(5) 0.88616(10) 0.1083(2) 0.0201(10) Uani 1 1 d . . .
H3A H 0.0246 0.8766 0.0869 0.024 Uiso 1 1 calc R . .
C4 C 0.2108(5) 0.86564(11) 0.1382(2) 0.0230(11) Uani 1 1 d . . .
H4A H 0.1975 0.8425 0.1378 0.028 Uiso 1 1 calc R . .
C5 C 0.3314(5) 0.87879(10) 0.1682(2) 0.0171(10) Uani 1 1 d . . .
H5A H 0.4036 0.8647 0.1868 0.021 Uiso 1 1 calc R . .
C6 C 0.3497(4) 0.91269(10) 0.1719(2) 0.0139(9) Uani 1 1 d . . .
C7 C 0.4837(4) 0.9253(1) 0.2056(2) 0.0128(9) Uani 1 1 d . . .
C8 C 0.6121(4) 0.91372(10) 0.1907(2) 0.0161(10) Uani 1 1 d . . .
H8A H 0.6147 0.8977 0.1580 0.019 Uiso 1 1 calc R . .
C9 C 0.7350(5) 0.92542(10) 0.2231(2) 0.0184(10) Uani 1 1 d . . .
H9A H 0.8213 0.9169 0.2131 0.022 Uiso 1 1 calc R . .
C10 C 0.7347(4) 0.94925(10) 0.2699(2) 0.0168(10) Uani 1 1 d . . .
H10A H 0.8206 0.9574 0.2906 0.020 Uiso 1 1 calc R . .
C11 C 0.6097(4) 0.96142(10) 0.2870(2) 0.0135(9) Uani 1 1 d . . .
C12 C 0.4840(4) 0.94839(10) 0.25554(19) 0.0110(9) Uani 1 1 d . . .
C13 C 0.6088(4) 0.98533(10) 0.3405(2) 0.0144(10) Uani 1 1 d . . .
C14 C 0.6915(5) 0.97864(11) 0.3977(2) 0.0224(11) Uani 1 1 d . . .
H14A H 0.7445 0.9590 0.4019 0.027 Uiso 1 1 calc R . .
C15 C 0.6976(5) 1.00012(13) 0.4482(2) 0.0346(13) Uani 1 1 d . . .
H15A H 0.7533 0.9951 0.4874 0.042 Uiso 1 1 calc R . .
C16 C 0.6226(5) 1.02909(12) 0.4419(2) 0.0311(13) Uani 1 1 d . . .
H16A H 0.6282 1.0437 0.4774 0.037 Uiso 1 1 calc R . .
C17 C 0.5398(5) 1.03768(11) 0.3861(2) 0.0211(11) Uani 1 1 d . . .
C18 C 0.5313(4) 1.01481(9) 0.3342(2) 0.0108(9) Uani 1 1 d . . .
C19 C 0.0111(4) 0.94197(10) 0.0700(2) 0.0163(10) Uani 1 1 d . . .
C20 C -0.1170(4) 0.92239(11) 0.0411(2) 0.0249(12) Uani 1 1 d . . .
H20A H -0.1621 0.9124 0.0756 0.037 Uiso 1 1 calc R . .
H20B H -0.0878 0.9051 0.0131 0.037 Uiso 1 1 calc R . .
H20C H -0.1827 0.9371 0.0160 0.037 Uiso 1 1 calc R . .
C21 C 0.0798(5) 0.95763(10) 0.0146(2) 0.0192(10) Uani 1 1 d . . .
H21A H 0.1527 0.9730 0.0323 0.029 Uiso 1 1 calc R . .
H21B H 0.0092 0.9695 -0.0140 0.029 Uiso 1 1 calc R . .
H21C H 0.1212 0.9404 -0.0094 0.029 Uiso 1 1 calc R . .
C22 C -0.0428(4) 0.96940(11) 0.1110(2) 0.0219(11) Uani 1 1 d . . .
H22A H -0.0789 0.9597 0.1483 0.033 Uiso 1 1 calc R . .
H22B H -0.1174 0.9815 0.0853 0.033 Uiso 1 1 calc R . .
H22C H 0.0337 0.9844 0.1255 0.033 Uiso 1 1 calc R . .
C23 C 0.4570(5) 1.07023(11) 0.3807(2) 0.0211(11) Uani 1 1 d . . .
C24 C 0.3016(5) 1.06322(11) 0.3700(2) 0.0276(12) Uani 1 1 d . . .
H24A H 0.2770 1.0482 0.4031 0.041 Uiso 1 1 calc R . .
H24B H 0.2776 1.0532 0.3277 0.041 Uiso 1 1 calc R . .
H24C H 0.2499 1.0838 0.3721 0.041 Uiso 1 1 calc R . .
C25 C 0.4985(5) 1.09168(11) 0.3266(2) 0.0314(13) Uani 1 1 d . . .
H25A H 0.4744 1.0804 0.2856 0.047 Uiso 1 1 calc R . .
H25B H 0.5991 1.0957 0.3335 0.047 Uiso 1 1 calc R . .
H25C H 0.4486 1.1126 0.3261 0.047 Uiso 1 1 calc R . .
C26 C 0.4858(5) 1.09018(13) 0.4425(2) 0.0385(14) Uani 1 1 d . . .
H26A H 0.4571 1.0775 0.4783 0.058 Uiso 1 1 calc R . .
H26B H 0.4330 1.1108 0.4380 0.058 Uiso 1 1 calc R . .
H26C H 0.5856 1.0951 0.4509 0.058 Uiso 1 1 calc R . .
C27 C 0.1896(4) 1.03139(10) 0.1940(2) 0.0125(9) Uani 1 1 d . . .
C28 C 0.0497(4) 1.04112(10) 0.2090(2) 0.0129(9) Uani 1 1 d . . .
C29 C 0.0014(4) 1.03075(11) 0.2654(2) 0.0217(11) Uani 1 1 d . . .
H29A H 0.0591 1.0174 0.2947 0.026 Uiso 1 1 calc R . .
C30 C -0.1301(5) 1.03976(12) 0.2794(2) 0.0260(12) Uani 1 1 d . . .
H30A H -0.1615 1.0327 0.3182 0.031 Uiso 1 1 calc R . .
C31 C -0.2141(5) 1.05873(12) 0.2374(3) 0.0293(13) Uani 1 1 d . . .
H31A H -0.3041 1.0648 0.2470 0.035 Uiso 1 1 calc R . .
C32 C -0.1691(5) 1.06913(12) 0.1811(3) 0.0285(12) Uani 1 1 d . . .
H32A H -0.2278 1.0824 0.1520 0.034 Uiso 1 1 calc R . .
C33 C -0.0376(4) 1.06023(10) 0.1670(2) 0.0201(11) Uani 1 1 d . . .
H33A H -0.0072 1.0673 0.1280 0.024 Uiso 1 1 calc R . .
C34 C 0.2613(4) 1.04707(10) 0.1517(2) 0.015(1) Uani 1 1 d . . .
H34A H 0.2198 1.0664 0.1327 0.018 Uiso 1 1 calc R . .
C35 C 0.3984(4) 1.03736(10) 0.1314(2) 0.0117(9) Uani 1 1 d . . .
C36 C 0.4525(4) 1.06063(10) 0.0841(2) 0.0120(9) Uani 1 1 d . . .
C37 C 0.4697(4) 1.09363(11) 0.0988(2) 0.0202(11) Uani 1 1 d . . .
H37A H 0.4464 1.1017 0.1385 0.024 Uiso 1 1 calc R . .
C38 C 0.5209(5) 1.11484(11) 0.0557(2) 0.0242(11) Uani 1 1 d . . .
H38A H 0.5336 1.1374 0.0662 0.029 Uiso 1 1 calc R . .
C39 C 0.5534(5) 1.10346(12) -0.0023(2) 0.0250(11) Uani 1 1 d . . .
H39A H 0.5873 1.1182 -0.0319 0.030 Uiso 1 1 calc R . .
C40 C 0.5366(4) 1.07064(12) -0.0173(2) 0.0221(11) Uani 1 1 d . . .
H40A H 0.5600 1.0626 -0.0570 0.027 Uiso 1 1 calc R . .
C41 C 0.4858(4) 1.04944(11) 0.0255(2) 0.0193(10) Uani 1 1 d . . .
H41A H 0.4735 1.0269 0.0147 0.023 Uiso 1 1 calc R . .
C42 C 0.4697(4) 1.01075(9) 0.15434(19) 0.0107(9) Uani 1 1 d . . .
C43 C 0.6079(4) 0.99853(10) 0.1384(2) 0.0153(10) Uani 1 1 d . . .
H43A H 0.6422 1.0132 0.1069 0.023 Uiso 1 1 calc R . .
H43B H 0.5968 0.9763 0.1205 0.023 Uiso 1 1 calc R . .
H43C H 0.6748 0.9981 0.1774 0.023 Uiso 1 1 calc R . .
C44 C 0.3469(4) 0.9593(1) 0.27480(19) 0.0112(9) Uani 1 1 d . . .
C45 C 0.2701(4) 0.94233(10) 0.3249(2) 0.0158(10) Uani 1 1 d . . .
C46 C 0.1236(5) 0.93316(12) 0.2944(2) 0.0281(12) Uani 1 1 d . . .
H46A H 0.0760 0.9528 0.2758 0.042 Uiso 1 1 calc R . .
H46B H 0.0710 0.9240 0.3272 0.042 Uiso 1 1 calc R . .
H46C H 0.1298 0.9168 0.2607 0.042 Uiso 1 1 calc R . .
C47 C 0.3462(5) 0.91167(12) 0.3513(3) 0.0356(14) Uani 1 1 d . . .
H47A H 0.4405 0.9176 0.3705 0.053 Uiso 1 1 calc R . .
H47B H 0.3518 0.8959 0.3165 0.053 Uiso 1 1 calc R . .
H47C H 0.2954 0.9018 0.3840 0.053 Uiso 1 1 calc R . .
C48 C 0.2577(5) 0.96594(12) 0.3808(2) 0.0294(12) Uani 1 1 d . . .
H48A H 0.3511 0.9717 0.4014 0.044 Uiso 1 1 calc R . .
H48B H 0.2052 0.9553 0.4121 0.044 Uiso 1 1 calc R . .
H48C H 0.2090 0.9859 0.3647 0.044 Uiso 1 1 calc R . .
W1' W 0.060992(18) 0.243940(4) 0.236287(9) 0.01400(5) Uani 1 1 d . . .
O1' O 0.1834(3) 0.26248(7) 0.30943(14) 0.0161(7) Uani 1 1 d . . .
O2' O -0.0182(3) 0.22750(7) 0.15170(14) 0.0171(7) Uani 1 1 d . . .
C1' C 0.2579(4) 0.24781(11) 0.36009(19) 0.0158(10) Uani 1 1 d . . .
C2' C 0.2717(4) 0.2643(1) 0.4193(2) 0.018(1) Uani 1 1 d . . .
C3' C 0.3507(4) 0.24880(11) 0.4703(2) 0.0227(11) Uani 1 1 d . . .
H3'A H 0.3598 0.2591 0.5112 0.027 Uiso 1 1 calc R . .
C4' C 0.4166(5) 0.21909(11) 0.4642(2) 0.0234(11) Uani 1 1 d . . .
H4'A H 0.4688 0.2092 0.5004 0.028 Uiso 1 1 calc R . .
C5' C 0.4063(5) 0.20405(11) 0.4058(2) 0.0198(10) Uani 1 1 d . . .
H5'A H 0.4540 0.1839 0.4016 0.024 Uiso 1 1 calc R . .
C6' C 0.3272(4) 0.21756(11) 0.3524(2) 0.0169(10) Uani 1 1 d . . .
C7' C 0.3261(4) 0.20037(10) 0.2896(2) 0.0166(10) Uani 1 1 d . . .
C8' C 0.4512(5) 0.18952(11) 0.2702(2) 0.0224(11) Uani 1 1 d . . .
H8'A H 0.5368 0.1936 0.2963 0.027 Uiso 1 1 calc R . .
C9' C 0.4505(5) 0.17269(11) 0.2126(2) 0.0213(11) Uani 1 1 d . . .
H9'A H 0.5357 0.1646 0.2006 0.026 Uiso 1 1 calc R . .
C10' C 0.3284(5) 0.16765(10) 0.1727(2) 0.0201(11) Uani 1 1 d . . .
H10B H 0.3309 0.1568 0.1329 0.024 Uiso 1 1 calc R . .
C11' C 0.2002(4) 0.17829(10) 0.1902(2) 0.016(1) Uani 1 1 d . . .
C12' C 0.2001(4) 0.19318(10) 0.2501(2) 0.0163(10) Uani 1 1 d . . .
C13' C 0.0705(4) 0.17246(10) 0.1459(2) 0.0174(10) Uani 1 1 d . . .
C14' C 0.0519(5) 0.14143(11) 0.1175(2) 0.0223(11) Uani 1 1 d . . .
H14B H 0.1159 0.1243 0.1305 0.027 Uiso 1 1 calc R . .
C15' C -0.0582(5) 0.13543(11) 0.0710(2) 0.0266(12) Uani 1 1 d . . .
H15B H -0.0728 0.1140 0.0538 0.032 Uiso 1 1 calc R . .
C16' C -0.1478(5) 0.16067(11) 0.0491(2) 0.0217(11) Uani 1 1 d . . .
H16B H -0.2201 0.1563 0.0153 0.026 Uiso 1 1 calc R . .
C17' C -0.1354(4) 0.19198(10) 0.0747(2) 0.0175(10) Uani 1 1 d . . .
C18' C -0.0279(4) 0.19718(10) 0.1260(2) 0.0162(10) Uani 1 1 d . . .
C19' C 0.2044(5) 0.29819(11) 0.4276(2) 0.0191(10) Uani 1 1 d . . .
C20' C 0.2272(5) 0.30967(12) 0.4969(2) 0.0304(12) Uani 1 1 d . . .
H20D H 0.3274 0.3106 0.5115 0.046 Uiso 1 1 calc R . .
H20E H 0.1825 0.2943 0.5238 0.046 Uiso 1 1 calc R . .
H20F H 0.1865 0.3315 0.5001 0.046 Uiso 1 1 calc R . .
C21' C 0.2665(5) 0.32399(11) 0.3865(2) 0.0283(12) Uani 1 1 d . . .
H21D H 0.3678 0.3247 0.3979 0.043 Uiso 1 1 calc R . .
H21E H 0.2266 0.3455 0.3942 0.043 Uiso 1 1 calc R . .
H21F H 0.2448 0.3182 0.3412 0.043 Uiso 1 1 calc R . .
C22' C 0.0463(4) 0.29640(11) 0.4078(2) 0.0240(11) Uani 1 1 d . . .
H22D H 0.0101 0.2759 0.4237 0.036 Uiso 1 1 calc R . .
H22E H 0.0269 0.2970 0.3610 0.036 Uiso 1 1 calc R . .
H22F H 0.0012 0.3151 0.4260 0.036 Uiso 1 1 calc R . .
C23' C -0.2357(5) 0.21944(11) 0.0495(2) 0.0208(11) Uani 1 1 d . . .
C24' C -0.1572(5) 0.25084(11) 0.0331(2) 0.0287(12) Uani 1 1 d . . .
H24D H -0.0855 0.2451 0.0059 0.043 Uiso 1 1 calc R . .
H24E H -0.1131 0.2610 0.0727 0.043 Uiso 1 1 calc R . .
H24F H -0.2232 0.2663 0.0103 0.043 Uiso 1 1 calc R . .
C25' C -0.3328(5) 0.22779(12) 0.1003(2) 0.0290(12) Uani 1 1 d . . .
H25D H -0.2766 0.2339 0.1405 0.044 Uiso 1 1 calc R . .
H25E H -0.3901 0.2086 0.1075 0.044 Uiso 1 1 calc R . .
H25F H -0.3934 0.2462 0.0851 0.044 Uiso 1 1 calc R . .
C26' C -0.3254(5) 0.20899(12) -0.0121(2) 0.0312(13) Uani 1 1 d . . .
H26D H -0.2649 0.2021 -0.0439 0.047 Uiso 1 1 calc R . .
H26E H -0.3833 0.2275 -0.0291 0.047 Uiso 1 1 calc R . .
H26F H -0.3854 0.1906 -0.0030 0.047 Uiso 1 1 calc R . .
C27' C -0.0762(4) 0.28297(10) 0.2296(2) 0.0153(10) Uani 1 1 d . . .
C28' C -0.2185(4) 0.2900(1) 0.2440(2) 0.0167(10) Uani 1 1 d . . .
C29' C -0.2732(5) 0.27446(11) 0.2943(2) 0.0234(11) Uani 1 1 d . . .
H29B H -0.2161 0.2599 0.3214 0.028 Uiso 1 1 calc R . .
C30' C -0.4094(5) 0.27982(12) 0.3054(2) 0.0296(13) Uani 1 1 d . . .
H30B H -0.4449 0.2691 0.3402 0.036 Uiso 1 1 calc R . .
C31' C -0.4946(5) 0.30077(13) 0.2659(3) 0.0316(13) Uani 1 1 d . . .
H31B H -0.5884 0.3044 0.2733 0.038 Uiso 1 1 calc R . .
C32' C -0.4415(5) 0.31635(12) 0.2156(3) 0.0312(13) Uani 1 1 d . . .
H32B H -0.4993 0.3308 0.1886 0.037 Uiso 1 1 calc R . .
C33' C -0.3053(5) 0.31111(11) 0.2043(2) 0.0237(11) Uani 1 1 d . . .
H33B H -0.2704 0.3219 0.1694 0.028 Uiso 1 1 calc R . .
C34' C 0.0011(4) 0.30358(10) 0.1975(2) 0.0164(10) Uani 1 1 d . . .
H34B H -0.0340 0.3252 0.1900 0.020 Uiso 1 1 calc R . .
C35' C 0.1362(4) 0.29572(10) 0.1728(2) 0.0151(10) Uani 1 1 d . . .
C36' C 0.1945(4) 0.32324(10) 0.1373(2) 0.0171(10) Uani 1 1 d . . .
C37' C 0.2221(5) 0.31931(11) 0.0744(2) 0.0250(11) Uani 1 1 d . . .
H37B H 0.2011 0.2991 0.0529 0.030 Uiso 1 1 calc R . .
C38' C 0.2803(5) 0.34482(12) 0.0430(2) 0.0297(12) Uani 1 1 d . . .
H38B H 0.2995 0.3420 0.0001 0.036 Uiso 1 1 calc R . .
C39' C 0.3101(5) 0.37427(12) 0.0741(3) 0.0329(13) Uani 1 1 d . . .
H39B H 0.3505 0.3917 0.0528 0.039 Uiso 1 1 calc R . .
C40' C 0.2814(5) 0.37822(11) 0.1357(3) 0.0304(13) Uani 1 1 d . . .
H40B H 0.3022 0.3985 0.1572 0.036 Uiso 1 1 calc R . .
C41' C 0.2226(5) 0.35301(11) 0.1671(2) 0.0231(11) Uani 1 1 d . . .
H41B H 0.2013 0.3562 0.2096 0.028 Uiso 1 1 calc R . .
C42' C 0.1995(4) 0.26588(10) 0.1832(2) 0.0166(10) Uani 1 1 d . . .
C43' C 0.3267(4) 0.25420(11) 0.1562(2) 0.0194(10) Uani 1 1 d . . .
H43D H 0.3751 0.2730 0.1400 0.029 Uiso 1 1 calc R . .
H43E H 0.2995 0.2388 0.1210 0.029 Uiso 1 1 calc R . .
H43F H 0.3889 0.2431 0.1898 0.029 Uiso 1 1 calc R . .
C44' C 0.0647(4) 0.20157(10) 0.2728(2) 0.0167(10) Uani 1 1 d . . .
C45' C -0.0210(5) 0.17835(11) 0.3103(2) 0.0223(11) Uani 1 1 d . . .
C46' C -0.0306(6) 0.19272(14) 0.3769(3) 0.0438(15) Uani 1 1 d . . .
H46D H -0.0727 0.2146 0.3725 0.066 Uiso 1 1 calc R . .
H46E H 0.0631 0.1944 0.4005 0.066 Uiso 1 1 calc R . .
H46F H -0.0882 0.1784 0.4003 0.066 Uiso 1 1 calc R . .
C47' C 0.0472(6) 0.14435(12) 0.3170(3) 0.0449(16) Uani 1 1 d . . .
H47D H 0.0596 0.1359 0.2744 0.067 Uiso 1 1 calc R . .
H47E H -0.0126 0.1294 0.3377 0.067 Uiso 1 1 calc R . .
H47F H 0.1382 0.1461 0.3430 0.067 Uiso 1 1 calc R . .
C48' C -0.1663(5) 0.17503(14) 0.2735(3) 0.0417(15) Uani 1 1 d . . .
H48D H -0.1587 0.1671 0.2300 0.063 Uiso 1 1 calc R . .
H48E H -0.2127 0.1965 0.2712 0.063 Uiso 1 1 calc R . .
H48F H -0.2208 0.1594 0.2955 0.063 Uiso 1 1 calc R . .
O3 O 0.8439(4) 0.1159(1) 0.4972(2) 0.0529(11) Uani 1 1 d . . .
C51 C 0.7031(7) 0.15987(14) 0.5245(3) 0.0563(18) Uani 1 1 d . . .
H51A H 0.7023 0.1802 0.5495 0.084 Uiso 1 1 calc R . .
H51B H 0.6366 0.1442 0.5389 0.084 Uiso 1 1 calc R . .
H51C H 0.6767 0.1648 0.4790 0.084 Uiso 1 1 calc R . .
C52 C 0.8433(6) 0.14559(15) 0.5335(3) 0.0514(17) Uani 1 1 d . . .
H52A H 0.9110 0.1613 0.5192 0.062 Uiso 1 1 calc R . .
H52B H 0.8710 0.1409 0.5795 0.062 Uiso 1 1 calc R . .
C53 C 0.9758(7) 0.1013(2) 0.5006(4) 0.076(2) Uani 1 1 d . . .
H53A H 1.0101 0.0962 0.5458 0.091 Uiso 1 1 calc R . .
H53B H 1.0419 0.1169 0.4844 0.091 Uiso 1 1 calc R . .
C54 C 0.9706(7) 0.07146(19) 0.4630(4) 0.087(3) Uani 1 1 d . . .
H54A H 1.0643 0.0620 0.4652 0.131 Uiso 1 1 calc R . .
H54B H 0.9357 0.0765 0.4183 0.131 Uiso 1 1 calc R . .
H54C H 0.9082 0.0557 0.4801 0.131 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.00963(8) 0.01245(9) 0.01113(10) 0.00096(8) 0.00229(6) 0.00179(7)
O1 0.0152(16) 0.0144(16) 0.0101(17) -0.0035(12) 0.0006(13) -0.0005(13)
O2 0.0106(15) 0.0095(15) 0.0163(17) 0.0012(12) -0.0011(13) 0.0001(12)
C1 0.013(2) 0.016(2) 0.010(2) 0.0015(18) 0.0052(18) 0.0004(18)
C2 0.016(2) 0.017(2) 0.013(3) 0.0019(19) 0.0044(19) -0.0004(19)
C3 0.019(2) 0.020(3) 0.020(3) -0.001(2) -0.001(2) -0.004(2)
C4 0.033(3) 0.011(2) 0.025(3) 0.002(2) 0.001(2) -0.007(2)
C5 0.023(3) 0.015(2) 0.013(3) 0.0013(19) 0.000(2) 0.002(2)
C6 0.016(2) 0.017(2) 0.010(2) 0.0026(18) 0.0029(18) -0.0020(19)
C7 0.015(2) 0.011(2) 0.013(3) 0.0071(18) 0.0033(18) 0.0036(18)
C8 0.021(2) 0.014(2) 0.015(3) 0.0038(19) 0.007(2) 0.005(2)
C9 0.017(2) 0.018(2) 0.021(3) 0.006(2) 0.005(2) 0.006(2)
C10 0.012(2) 0.019(3) 0.019(3) 0.003(2) -0.0013(19) 0.0009(19)
C11 0.016(2) 0.013(2) 0.010(2) 0.0034(18) 0.0002(18) 0.0040(19)
C12 0.012(2) 0.014(2) 0.008(2) 0.0051(17) 0.0039(18) 0.0026(18)
C13 0.009(2) 0.018(2) 0.015(3) 0.0020(19) -0.0038(18) -0.0022(18)
C14 0.019(2) 0.024(3) 0.024(3) 0.002(2) -0.001(2) 0.002(2)
C15 0.038(3) 0.047(4) 0.016(3) -0.004(2) -0.011(2) 0.009(3)
C16 0.035(3) 0.037(3) 0.019(3) -0.010(2) -0.004(2) 0.005(3)
C17 0.017(2) 0.028(3) 0.018(3) -0.003(2) 0.002(2) -0.002(2)
C18 0.008(2) 0.010(2) 0.015(3) -0.0007(17) 0.0021(18) -0.0034(17)
C19 0.015(2) 0.017(2) 0.017(3) -0.0012(19) -0.0008(19) -0.0007(19)
C20 0.017(2) 0.026(3) 0.030(3) 0.001(2) -0.006(2) 0.001(2)
C21 0.024(3) 0.019(2) 0.014(3) 0.000(2) 0.001(2) 0.003(2)
C22 0.015(2) 0.027(3) 0.024(3) 0.005(2) 0.002(2) 0.002(2)
C23 0.021(3) 0.023(3) 0.020(3) -0.009(2) 0.004(2) 0.003(2)
C24 0.025(3) 0.028(3) 0.033(3) -0.004(2) 0.011(2) 0.003(2)
C25 0.032(3) 0.020(3) 0.045(4) -0.005(2) 0.017(3) 0.003(2)
C26 0.038(3) 0.038(3) 0.038(4) -0.023(3) -0.002(3) 0.010(3)
C27 0.012(2) 0.009(2) 0.016(3) 0.0003(18) 0.0019(18) -0.0021(18)
C28 0.012(2) 0.013(2) 0.013(3) -0.0036(18) 0.0013(18) -0.0006(18)
C29 0.017(3) 0.029(3) 0.020(3) 0.004(2) 0.005(2) 0.002(2)
C30 0.019(3) 0.036(3) 0.026(3) -0.002(2) 0.012(2) -0.002(2)
C31 0.012(2) 0.034(3) 0.044(4) -0.008(3) 0.013(2) 0.000(2)
C32 0.013(2) 0.026(3) 0.045(4) 0.002(2) -0.001(2) 0.006(2)
C33 0.017(2) 0.020(3) 0.024(3) 0.001(2) 0.001(2) 0.000(2)
C34 0.013(2) 0.015(2) 0.017(3) -0.0002(19) -0.0012(19) 0.0045(19)
C35 0.013(2) 0.014(2) 0.008(2) -0.0030(18) 0.0035(18) 0.0000(18)
C36 0.008(2) 0.015(2) 0.013(3) 0.0047(18) 0.0003(17) 0.0039(18)
C37 0.019(2) 0.021(3) 0.021(3) -0.002(2) 0.005(2) 0.001(2)
C38 0.030(3) 0.016(3) 0.028(3) 0.002(2) 0.009(2) -0.004(2)
C39 0.025(3) 0.030(3) 0.020(3) 0.007(2) 0.006(2) -0.005(2)
C40 0.019(2) 0.034(3) 0.014(3) 0.001(2) 0.004(2) -0.002(2)
C41 0.023(3) 0.016(2) 0.019(3) -0.001(2) 0.005(2) 0.000(2)
C42 0.010(2) 0.010(2) 0.013(2) -0.0061(17) 0.0048(17) -0.0046(17)
C43 0.017(2) 0.013(2) 0.017(2) -0.0005(18) 0.0032(18) 0.0015(19)
C44 0.011(2) 0.015(2) 0.008(2) -0.0004(18) 0.0024(17) -0.0021(18)
C45 0.012(2) 0.021(2) 0.014(3) 0.006(2) 0.0018(19) 0.0002(19)
C46 0.019(3) 0.038(3) 0.028(3) 0.008(2) 0.007(2) -0.008(2)
C47 0.032(3) 0.037(3) 0.041(4) 0.024(3) 0.018(3) 0.010(3)
C48 0.034(3) 0.042(3) 0.015(3) 0.001(2) 0.012(2) -0.009(3)
W1' 0.01384(9) 0.01332(9) 0.01508(10) -0.00050(8) 0.00267(7) 0.00093(8)
O1' 0.0188(16) 0.0141(17) 0.0157(18) -0.0006(13) 0.0037(13) 0.0007(13)
O2' 0.0187(16) 0.0148(16) 0.0174(18) -0.0017(13) 0.0004(13) 0.0021(13)
C1' 0.015(2) 0.030(3) 0.003(2) -0.003(2) 0.0046(17) -0.001(2)
C2' 0.014(2) 0.021(3) 0.020(3) 0.002(2) 0.0047(19) -0.0014(19)
C3' 0.021(2) 0.034(3) 0.013(3) -0.002(2) 0.004(2) -0.001(2)
C4' 0.023(3) 0.030(3) 0.017(3) 0.008(2) -0.001(2) 0.003(2)
C5' 0.019(2) 0.022(3) 0.018(3) 0.003(2) 0.001(2) 0.000(2)
C6' 0.013(2) 0.021(3) 0.017(3) -0.005(2) 0.0034(19) -0.001(2)
C7' 0.018(2) 0.013(2) 0.019(3) 0.0052(19) 0.005(2) 0.0038(19)
C8' 0.017(2) 0.021(3) 0.029(3) 0.001(2) 0.004(2) 0.002(2)
C9' 0.020(3) 0.019(3) 0.025(3) 0.001(2) 0.007(2) 0.006(2)
C10' 0.022(3) 0.013(2) 0.025(3) -0.003(2) 0.005(2) 0.005(2)
C11' 0.019(2) 0.007(2) 0.022(3) 0.0013(19) 0.000(2) 0.0013(19)
C12' 0.016(2) 0.009(2) 0.024(3) 0.002(2) 0.002(2) 0.0009(19)
C13' 0.019(2) 0.015(2) 0.019(3) -0.002(2) 0.006(2) 0.000(2)
C14' 0.027(3) 0.014(2) 0.027(3) 0.001(2) 0.009(2) 0.002(2)
C15' 0.034(3) 0.018(3) 0.027(3) -0.004(2) 0.001(2) -0.005(2)
C16' 0.018(2) 0.027(3) 0.021(3) -0.007(2) 0.003(2) -0.003(2)
C17' 0.017(2) 0.020(3) 0.016(3) -0.001(2) 0.005(2) -0.001(2)
C18' 0.020(2) 0.015(2) 0.014(3) -0.0018(19) 0.005(2) -0.003(2)
C19' 0.023(3) 0.019(3) 0.015(3) -0.007(2) 0.002(2) 0.002(2)
C20' 0.031(3) 0.036(3) 0.024(3) -0.007(2) 0.001(2) 0.010(2)
C21' 0.034(3) 0.022(3) 0.031(3) -0.003(2) 0.010(2) -0.002(2)
C22' 0.020(3) 0.027(3) 0.026(3) -0.004(2) 0.006(2) 0.006(2)
C23' 0.019(2) 0.028(3) 0.015(3) -0.004(2) 0.000(2) 0.004(2)
C24' 0.035(3) 0.026(3) 0.025(3) 0.001(2) 0.003(2) 0.007(2)
C25' 0.021(3) 0.038(3) 0.028(3) -0.007(2) 0.003(2) 0.002(2)
C26' 0.029(3) 0.038(3) 0.025(3) -0.005(2) -0.001(2) 0.008(2)
C27' 0.022(2) 0.013(2) 0.011(3) -0.0018(18) 0.0011(19) 0.0005(19)
C28' 0.015(2) 0.015(2) 0.020(3) -0.008(2) 0.001(2) -0.002(2)
C29' 0.017(2) 0.030(3) 0.024(3) -0.003(2) 0.007(2) -0.007(2)
C30' 0.025(3) 0.037(3) 0.029(3) -0.015(2) 0.012(2) -0.013(2)
C31' 0.018(3) 0.037(3) 0.042(4) -0.023(3) 0.008(2) -0.002(2)
C32' 0.019(3) 0.032(3) 0.042(4) -0.012(3) 0.001(3) 0.002(2)
C33' 0.019(3) 0.023(3) 0.028(3) -0.005(2) 0.001(2) 0.000(2)
C34' 0.020(2) 0.011(2) 0.018(3) 0.0004(19) 0.003(2) 0.0017(19)
C35' 0.014(2) 0.019(2) 0.012(3) -0.0005(19) -0.0003(18) -0.0033(19)
C36' 0.015(2) 0.016(2) 0.021(3) 0.003(2) 0.004(2) 0.0015(19)
C37' 0.031(3) 0.020(3) 0.026(3) 0.000(2) 0.009(2) -0.002(2)
C38' 0.039(3) 0.027(3) 0.027(3) 0.002(2) 0.017(2) 0.000(2)
C39' 0.045(3) 0.022(3) 0.035(4) 0.001(2) 0.018(3) -0.003(2)
C40' 0.040(3) 0.014(3) 0.039(4) -0.005(2) 0.013(3) -0.007(2)
C41' 0.026(3) 0.021(3) 0.024(3) -0.001(2) 0.010(2) 0.000(2)
C42' 0.014(2) 0.013(2) 0.021(3) -0.0053(19) -0.0050(19) -0.0034(19)
C43' 0.022(2) 0.020(2) 0.018(3) -0.001(2) 0.0057(19) 0.000(2)
C44' 0.013(2) 0.019(2) 0.017(3) -0.001(2) -0.0005(19) 0.0004(19)
C45' 0.020(3) 0.020(3) 0.028(3) 0.008(2) 0.008(2) -0.001(2)
C46' 0.048(4) 0.054(4) 0.034(4) 0.007(3) 0.021(3) -0.011(3)
C47' 0.040(3) 0.028(3) 0.071(5) 0.022(3) 0.023(3) 0.008(3)
C48' 0.023(3) 0.052(4) 0.052(4) 0.014(3) 0.010(3) -0.012(3)
O3 0.031(2) 0.062(3) 0.066(3) -0.007(2) 0.005(2) -0.013(2)
C51 0.079(5) 0.035(4) 0.049(4) 0.001(3) -0.013(4) -0.011(3)
C52 0.052(4) 0.060(4) 0.039(4) 0.010(3) -0.006(3) -0.033(4)
C53 0.042(4) 0.107(7) 0.082(6) 0.023(5) 0.017(4) -0.001(4)
C54 0.056(5) 0.098(6) 0.119(7) -0.026(6) 0.056(5) -0.017(4)

_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 C44 1.884(4) . ?
W1 O2 1.972(3) . ?
W1 O1 1.982(3) . ?
W1 C27 2.062(4) . ?
W1 C42 2.070(4) . ?
W1 C12 2.456(4) . ?
W1 C34 2.585(4) . ?
W1 C35 2.627(4) . ?
O1 C18 1.345(5) . ?
O2 C1 1.360(5) . ?
C1 C6 1.408(6) . ?
C1 C2 1.418(6) . ?
C2 C3 1.385(6) . ?
C2 C19 1.538(6) . ?
C3 C4 1.395(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.365(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.393(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.490(6) . ?
C7 C8 1.399(6) . ?
C7 C12 1.409(6) . ?
C8 C9 1.381(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.382(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.395(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.414(6) . ?
C11 C13 1.488(6) . ?
C12 C44 1.500(5) . ?
C13 C14 1.388(6) . ?
C13 C18 1.413(5) . ?
C14 C15 1.372(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.383(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.431(6) . ?
C17 C23 1.546(6) . ?
C19 C20 1.534(6) . ?
C19 C22 1.541(6) . ?
C19 C21 1.546(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.519(6) . ?
C23 C25 1.526(6) . ?
C23 C26 1.530(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C34 1.354(6) . ?
C27 C28 1.480(5) . ?
C28 C33 1.385(6) . ?
C28 C29 1.392(6) . ?
C29 C30 1.389(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.364(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.378(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.388(6) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.495(5) . ?
C34 H34A 0.9500 . ?
C35 C42 1.342(5) . ?
C35 C36 1.513(6) . ?
C36 C37 1.385(6) . ?
C36 C41 1.387(6) . ?
C37 C38 1.388(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.376(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.378(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.380(6) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.502(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.526(5) . ?
C45 C47 1.520(6) . ?
C45 C46 1.527(6) . ?
C45 C48 1.537(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
W1' C44' 1.888(4) . ?
W1' O2' 1.966(3) . ?
W1' O1' 1.973(3) . ?
W1' C42' 2.051(4) . ?
W1' C27' 2.064(4) . ?
W1' C12' 2.465(4) . ?
W1' C34' 2.605(4) . ?
O1' C1' 1.350(5) . ?
O2' C18' 1.347(5) . ?
C1' C2' 1.407(6) . ?
C1' C6' 1.421(6) . ?
C2' C3' 1.390(6) . ?
C2' C19' 1.545(6) . ?
C3' C4' 1.381(6) . ?
C3' H3'A 0.9500 . ?
C4' C5' 1.364(6) . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.393(6) . ?
C5' H5'A 0.9500 . ?
C6' C7' 1.493(6) . ?
C7' C8' 1.395(6) . ?
C7' C12' 1.419(6) . ?
C8' C9' 1.391(6) . ?
C8' H8'A 0.9500 . ?
C9' C10' 1.377(6) . ?
C9' H9'A 0.9500 . ?
C10' C11' 1.404(6) . ?
C10' H10B 0.9500 . ?
C11' C12' 1.397(6) . ?
C11' C13' 1.487(6) . ?
C12' C44' 1.488(6) . ?
C13' C14' 1.400(6) . ?
C13' C18' 1.414(6) . ?
C14' C15' 1.377(6) . ?
C14' H14B 0.9500 . ?
C15' C16' 1.386(6) . ?
C15' H15B 0.9500 . ?
C16' C17' 1.384(6) . ?
C16' H16B 0.9500 . ?
C17' C18' 1.418(6) . ?
C17' C23' 1.532(6) . ?
C19' C20' 1.521(6) . ?
C19' C21' 1.529(6) . ?
C19' C22' 1.536(6) . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' C26' 1.529(6) . ?
C23' C25' 1.544(6) . ?
C23' C24' 1.548(6) . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' C34' 1.358(6) . ?
C27' C28' 1.472(6) . ?
C28' C29' 1.392(6) . ?
C28' C33' 1.404(6) . ?
C29' C30' 1.383(6) . ?
C29' H29B 0.9500 . ?
C30' C31' 1.389(7) . ?
C30' H30B 0.9500 . ?
C31' C32' 1.385(7) . ?
C31' H31B 0.9500 . ?
C32' C33' 1.383(6) . ?
C32' H32B 0.9500 . ?
C33' H33B 0.9500 . ?
C34' C35' 1.498(6) . ?
C34' H34B 0.9500 . ?
C35' C42' 1.366(6) . ?
C35' C36' 1.495(6) . ?
C36' C41' 1.376(6) . ?
C36' C37' 1.390(6) . ?
C37' C38' 1.387(6) . ?
C37' H37B 0.9500 . ?
C38' C39' 1.380(6) . ?
C38' H38B 0.9500 . ?
C39' C40' 1.369(6) . ?
C39' H39B 0.9500 . ?
C40' C41' 1.380(6) . ?
C40' H40B 0.9500 . ?
C41' H41B 0.9500 . ?
C42' C43' 1.495(5) . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
C44' C45' 1.537(6) . ?
C45' C48' 1.524(6) . ?
C45' C46' 1.531(7) . ?
C45' C47' 1.533(6) . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
O3 C53 1.401(7) . ?
O3 C52 1.431(7) . ?
C51 C52 1.466(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.448(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
C44 W1 O2 91.80(15) . . ?
C44 W1 O1 91.62(15) . . ?
O2 W1 O1 166.74(11) . . ?
C44 W1 C27 133.91(17) . . ?
O2 W1 C27 93.63(14) . . ?
O1 W1 C27 93.22(14) . . ?
C44 W1 C42 131.03(16) . . ?
O2 W1 C42 84.37(13) . . ?
O1 W1 C42 83.72(13) . . ?
C27 W1 C42 95.06(16) . . ?
C44 W1 C12 37.59(15) . . ?
O2 W1 C12 87.17(12) . . ?
O1 W1 C12 87.73(13) . . ?
C27 W1 C12 171.50(15) . . ?
C42 W1 C12 93.44(15) . . ?
C44 W1 C34 165.21(15) . . ?
O2 W1 C34 91.30(12) . . ?
O1 W1 C34 88.65(12) . . ?
C27 W1 C34 31.39(14) . . ?
C42 W1 C34 63.69(14) . . ?
C12 W1 C34 157.11(13) . . ?
C44 W1 C35 161.34(15) . . ?
O2 W1 C35 87.63(12) . . ?
O1 W1 C35 85.05(12) . . ?
C27 W1 C35 64.71(14) . . ?
C42 W1 C35 30.37(14) . . ?
C12 W1 C35 123.79(13) . . ?
C34 W1 C35 33.32(12) . . ?
C18 O1 W1 130.5(2) . . ?
C1 O2 W1 129.5(3) . . ?
O2 C1 C6 120.4(4) . . ?
O2 C1 C2 118.5(4) . . ?
C6 C1 C2 121.0(4) . . ?
C3 C2 C1 116.9(4) . . ?
C3 C2 C19 121.3(4) . . ?
C1 C2 C19 121.7(4) . . ?
C2 C3 C4 122.3(4) . . ?
C2 C3 H3A 118.9 . . ?
C4 C3 H3A 118.9 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 119.0(4) . . ?
C5 C6 C7 117.7(4) . . ?
C1 C6 C7 123.2(4) . . ?
C8 C7 C12 118.2(4) . . ?
C8 C7 C6 121.4(4) . . ?
C12 C7 C6 120.4(4) . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 121.1(4) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C10 C11 C12 117.9(4) . . ?
C10 C11 C13 120.9(4) . . ?
C12 C11 C13 121.0(4) . . ?
C7 C12 C11 121.5(4) . . ?
C7 C12 C44 118.6(4) . . ?
C11 C12 C44 119.9(4) . . ?
C7 C12 W1 108.7(3) . . ?
C11 C12 W1 107.5(3) . . ?
C44 C12 W1 50.0(2) . . ?
C14 C13 C18 119.4(4) . . ?
C14 C13 C11 118.1(4) . . ?
C18 C13 C11 122.5(4) . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 122.7(5) . . ?
C17 C16 H16A 118.7 . . ?
C15 C16 H16A 118.7 . . ?
C16 C17 C18 117.2(4) . . ?
C16 C17 C23 121.4(4) . . ?
C18 C17 C23 121.4(4) . . ?
O1 C18 C13 121.9(4) . . ?
O1 C18 C17 117.9(4) . . ?
C13 C18 C17 120.2(4) . . ?
C20 C19 C2 112.1(3) . . ?
C20 C19 C22 106.6(3) . . ?
C2 C19 C22 112.5(4) . . ?
C20 C19 C21 108.5(4) . . ?
C2 C19 C21 107.9(3) . . ?
C22 C19 C21 109.2(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 110.0(4) . . ?
C24 C23 C26 107.4(4) . . ?
C25 C23 C26 107.0(4) . . ?
C24 C23 C17 110.1(4) . . ?
C25 C23 C17 111.4(4) . . ?
C26 C23 C17 110.7(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C27 C28 124.7(4) . . ?
C34 C27 W1 96.1(3) . . ?
C28 C27 W1 139.1(3) . . ?
C33 C28 C29 118.2(4) . . ?
C33 C28 C27 121.1(4) . . ?
C29 C28 C27 120.8(4) . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 120.3(4) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C31 C32 C33 119.8(5) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C28 C33 C32 120.9(5) . . ?
C28 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C27 C34 C35 127.3(4) . . ?
C27 C34 W1 52.5(2) . . ?
C35 C34 W1 74.9(2) . . ?
C27 C34 H34A 116.3 . . ?
C35 C34 H34A 116.3 . . ?
W1 C34 H34A 168.7 . . ?
C42 C35 C34 123.0(4) . . ?
C42 C35 C36 122.6(4) . . ?
C34 C35 C36 114.3(4) . . ?
C42 C35 W1 51.2(2) . . ?
C34 C35 W1 71.8(2) . . ?
C36 C35 W1 173.4(3) . . ?
C37 C36 C41 118.9(4) . . ?
C37 C36 C35 120.1(4) . . ?
C41 C36 C35 121.0(4) . . ?
C36 C37 C38 120.0(4) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C38 C39 C40 119.7(4) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?
C39 C40 C41 119.9(4) . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C40 C41 C36 120.9(4) . . ?
C40 C41 H41A 119.6 . . ?
C36 C41 H41A 119.6 . . ?
C35 C42 C43 128.2(4) . . ?
C35 C42 W1 98.4(3) . . ?
C43 C42 W1 133.4(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C12 C44 C45 124.9(4) . . ?
C12 C44 W1 92.4(3) . . ?
C45 C44 W1 142.7(3) . . ?
C47 C45 C44 111.7(3) . . ?
C47 C45 C46 109.6(4) . . ?
C44 C45 C46 109.1(3) . . ?
C47 C45 C48 108.3(4) . . ?
C44 C45 C48 109.6(4) . . ?
C46 C45 C48 108.6(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44' W1' O2' 92.44(16) . . ?
C44' W1' O1' 93.06(15) . . ?
O2' W1' O1' 164.98(11) . . ?
C44' W1' C42' 129.72(17) . . ?
O2' W1' C42' 82.15(14) . . ?
O1' W1' C42' 83.59(14) . . ?
C44' W1' C27' 135.38(18) . . ?
O2' W1' C27' 91.47(14) . . ?
O1' W1' C27' 94.41(14) . . ?
C42' W1' C27' 94.84(17) . . ?
C44' W1' C12' 37.07(16) . . ?
O2' W1' C12' 88.11(13) . . ?
O1' W1' C12' 87.87(13) . . ?
C42' W1' C12' 92.66(15) . . ?
C27' W1' C12' 172.36(16) . . ?
C44' W1' C34' 166.51(16) . . ?
O2' W1' C34' 89.30(12) . . ?
O1' W1' C34' 88.61(12) . . ?
C42' W1' C34' 63.77(15) . . ?
C27' W1' C34' 31.15(14) . . ?
C12' W1' C34' 156.42(14) . . ?
C1' O1' W1' 131.1(3) . . ?
C18' O2' W1' 132.6(3) . . ?
O1' C1' C2' 118.1(4) . . ?
O1' C1' C6' 120.5(4) . . ?
C2' C1' C6' 121.4(4) . . ?
C3' C2' C1' 116.7(4) . . ?
C3' C2' C19' 121.2(4) . . ?
C1' C2' C19' 122.1(4) . . ?
C4' C3' C2' 122.9(4) . . ?
C4' C3' H3'A 118.6 . . ?
C2' C3' H3'A 118.6 . . ?
C5' C4' C3' 119.6(4) . . ?
C5' C4' H4'A 120.2 . . ?
C3' C4' H4'A 120.2 . . ?
C4' C5' C6' 121.4(4) . . ?
C4' C5' H5'A 119.3 . . ?
C6' C5' H5'A 119.3 . . ?
C5' C6' C1' 118.0(4) . . ?
C5' C6' C7' 118.1(4) . . ?
C1' C6' C7' 123.7(4) . . ?
C8' C7' C12' 118.4(4) . . ?
C8' C7' C6' 119.7(4) . . ?
C12' C7' C6' 121.8(4) . . ?
C9' C8' C7' 120.0(4) . . ?
C9' C8' H8'A 120.0 . . ?
C7' C8' H8'A 120.0 . . ?
C10' C9' C8' 121.0(4) . . ?
C10' C9' H9'A 119.5 . . ?
C8' C9' H9'A 119.5 . . ?
C9' C10' C11' 120.9(4) . . ?
C9' C10' H10B 119.6 . . ?
C11' C10' H10B 119.6 . . ?
C12' C11' C10' 117.9(4) . . ?
C12' C11' C13' 122.7(4) . . ?
C10' C11' C13' 119.3(4) . . ?
C11' C12' C7' 121.5(4) . . ?
C11' C12' C44' 119.2(4) . . ?
C7' C12' C44' 119.4(4) . . ?
C11' C12' W1' 108.6(3) . . ?
C7' C12' W1' 108.2(3) . . ?
C44' C12' W1' 49.9(2) . . ?
C14' C13' C18' 118.0(4) . . ?
C14' C13' C11' 117.8(4) . . ?
C18' C13' C11' 123.9(4) . . ?
C15' C14' C13' 120.8(4) . . ?
C15' C14' H14B 119.6 . . ?
C13' C14' H14B 119.6 . . ?
C14' C15' C16' 120.1(4) . . ?
C14' C15' H15B 119.9 . . ?
C16' C15' H15B 119.9 . . ?
C17' C16' C15' 122.3(4) . . ?
C17' C16' H16B 118.9 . . ?
C15' C16' H16B 118.9 . . ?
C16' C17' C18' 117.0(4) . . ?
C16' C17' C23' 121.2(4) . . ?
C18' C17' C23' 121.8(4) . . ?
O2' C18' C13' 121.5(4) . . ?
O2' C18' C17' 116.8(4) . . ?
C13' C18' C17' 121.5(4) . . ?
C20' C19' C21' 108.0(4) . . ?
C20' C19' C22' 107.3(4) . . ?
C21' C19' C22' 109.0(4) . . ?
C20' C19' C2' 111.7(4) . . ?
C21' C19' C2' 110.5(4) . . ?
C22' C19' C2' 110.2(4) . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19' C21' H21D 109.5 . . ?
C19' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C19' C22' H22D 109.5 . . ?
C19' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C19' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C26' C23' C17' 111.0(4) . . ?
C26' C23' C25' 108.6(4) . . ?
C17' C23' C25' 109.6(4) . . ?
C26' C23' C24' 106.5(4) . . ?
C17' C23' C24' 111.9(4) . . ?
C25' C23' C24' 109.2(4) . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23' C25' H25D 109.5 . . ?
C23' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C23' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C23' C26' H26D 109.5 . . ?
C23' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C23' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C34' C27' C28' 124.5(4) . . ?
C34' C27' W1' 97.0(3) . . ?
C28' C27' W1' 138.1(3) . . ?
C29' C28' C33' 118.4(4) . . ?
C29' C28' C27' 121.3(4) . . ?
C33' C28' C27' 120.2(4) . . ?
C30' C29' C28' 121.0(5) . . ?
C30' C29' H29B 119.5 . . ?
C28' C29' H29B 119.5 . . ?
C29' C30' C31' 120.2(5) . . ?
C29' C30' H30B 119.9 . . ?
C31' C30' H30B 119.9 . . ?
C32' C31' C30' 119.4(4) . . ?
C32' C31' H31B 120.3 . . ?
C30' C31' H31B 120.3 . . ?
C33' C32' C31' 120.7(5) . . ?
C33' C32' H32B 119.6 . . ?
C31' C32' H32B 119.6 . . ?
C32' C33' C28' 120.3(5) . . ?
C32' C33' H33B 119.8 . . ?
C28' C33' H33B 119.8 . . ?
C27' C34' C35' 126.7(4) . . ?
C27' C34' W1' 51.9(2) . . ?
C35' C34' W1' 74.9(2) . . ?
C27' C34' H34B 116.7 . . ?
C35' C34' H34B 116.7 . . ?
W1' C34' H34B 167.9 . . ?
C42' C35' C36' 123.9(4) . . ?
C42' C35' C34' 121.8(4) . . ?
C36' C35' C34' 114.3(4) . . ?
C41' C36' C37' 118.9(4) . . ?
C41' C36' C35' 119.9(4) . . ?
C37' C36' C35' 121.1(4) . . ?
C38' C37' C36' 120.3(4) . . ?
C38' C37' H37B 119.9 . . ?
C36' C37' H37B 119.9 . . ?
C39' C38' C37' 119.9(5) . . ?
C39' C38' H38B 120.0 . . ?
C37' C38' H38B 120.0 . . ?
C40' C39' C38' 119.8(5) . . ?
C40' C39' H39B 120.1 . . ?
C38' C39' H39B 120.1 . . ?
C39' C40' C41' 120.5(5) . . ?
C39' C40' H40B 119.7 . . ?
C41' C40' H40B 119.7 . . ?
C36' C41' C40' 120.6(5) . . ?
C36' C41' H41B 119.7 . . ?
C40' C41' H41B 119.7 . . ?
C35' C42' C43' 126.6(4) . . ?
C35' C42' W1' 99.5(3) . . ?
C43' C42' W1' 133.7(3) . . ?
C42' C43' H43D 109.5 . . ?
C42' C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C42' C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C12' C44' C45' 125.0(4) . . ?
C12' C44' W1' 93.0(3) . . ?
C45' C44' W1' 141.9(3) . . ?
C48' C45' C46' 110.1(4) . . ?
C48' C45' C47' 109.0(4) . . ?
C46' C45' C47' 109.6(4) . . ?
C48' C45' C44' 108.4(4) . . ?
C46' C45' C44' 109.3(4) . . ?
C47' C45' C44' 110.5(4) . . ?
C45' C46' H46D 109.5 . . ?
C45' C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C45' C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C45' C47' H47D 109.5 . . ?
C45' C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C45' C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C45' C48' H48D 109.5 . . ?
C45' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C45' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C53 O3 C52 113.2(5) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O3 C52 C51 109.3(5) . . ?
O3 C52 H52A 109.8 . . ?
C51 C52 H52A 109.8 . . ?
O3 C52 H52B 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
O3 C53 C54 111.0(6) . . ?
O3 C53 H53A 109.4 . . ?
C54 C53 H53A 109.4 . . ?
O3 C53 H53B 109.4 . . ?
C54 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.119