# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H86 O11 W2'
_chemical_formula_sum            'C70 H86 O11 W2'
_chemical_formula_weight         1471.09





_vrf_PLAT220_1                   
;
RESPONSE: There is 
considerable thermal motion of the tertiary butyl groups
around the outside of the molecule. The core is well 
determined by the tBu groups show a tendency to rock. 
This generates several alerts. 
;

_vrf_PLAT201_1                   
;
RESPONSE: It was possible to model small scale disorder in 
the positions of two of the tBu groups by splitting the 
atom positions. As is normal practice, these atoms were
the refined with isotropic displacement parameters.  
;


_vrf_PLAT222_1                   
;
RESPONSE: There is 
considerable thermal motion of the tertiary butyl groups
around the outside of the molecule. The core is well 
determined by the tBu groups show a tendency to rock. 
This generates several alerts. 
;
_vrf_PLAT230_1                   
;
RESPONSE: There is 
considerable thermal motion of the tertiary butyl groups
around the outside of the molecule. The core is well 
determined by the tBu groups show a tendency to rock. 
This generates several alerts. 
;

_vrf_PLAT234_1                   
;
RESPONSE: There is 
considerable thermal motion of the tertiary butyl groups
around the outside of the molecule. The core is well 
determined by the tBu groups show a tendency to rock. 
This generates several alerts. 
;

_vrf_PLAT241_1                   
;
RESPONSE: There is 
considerable thermal motion of the tertiary butyl groups
around the outside of the molecule. The core is well 
determined by the tBu groups show a tendency to rock. 
This generates several alerts. 
;

_vrf_PLAT242_1                   
;
RESPONSE: O5 and O6 are bound to W and have small 
displacement parameters. The carbon chain attached to these
atoms displays considerably more vibration as expected
chemically
The central atoms of some of tBu groups have smaller
displacement parameters than the other carbons which rock
about the central atom. This is expected chemically. 
;



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.087 0.053 748 82 ' '
2 0.000 0.587 0.136 748 82 ' '
_platon_squeeze_details          
;
;




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

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   23.4741(8)
_cell_length_b                   12.0721(4)
_cell_length_c                   16.8073(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.734(4)
_cell_angle_gamma                90.00
_cell_volume                     4253.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8952
_cell_measurement_theta_min      2.8209


_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484
_exptl_absorpt_coefficient_mu    2.747
_exptl_absorpt_correction_T_min  0.5031
_exptl_absorpt_correction_T_max  0.6096

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Max/min transmission 1 0.69953
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 16.0874
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6695
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6695
_reflns_number_gt                5824
_reflns_threshold_expression     >2sigma(I)


_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;

_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0422P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(12)
_refine_ls_number_reflns         6695
_refine_ls_number_parameters     362
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.065405(9) 0.00135(6) 0.117476(12) 0.03408(7) Uani 1 1 d . . .
O4 O 0.0000 0.0223(9) 0.0000 0.036(2) Uani 1 2 d S . .
C1 C -0.0045(3) 0.1468(6) 0.1995(4) 0.0351(15) Uani 1 1 d . . .
O1 O 0.0331(3) 0.1169(6) 0.1597(4) 0.0466(17) Uani 1 1 d . . .
C2 C -0.0606(3) 0.2075(6) 0.1466(4) 0.0365(16) Uani 1 1 d . . .
C3 C -0.0993(3) 0.2330(7) 0.1877(4) 0.050(2) Uani 1 1 d . . .
H3 H -0.1383 0.2674 0.1545 0.060 Uiso 1 1 calc R . .
C4 C -0.0810(4) 0.2083(8) 0.2769(5) 0.060(2) Uani 1 1 d . A .
C5 C -0.0231(3) 0.1539(7) 0.3263(4) 0.0473(19) Uani 1 1 d . . .
H5 H -0.0102 0.1384 0.3861 0.057 Uiso 1 1 calc R . .
C6 C 0.0151(3) 0.1229(6) 0.2876(4) 0.0408(17) Uani 1 1 d . . .
C7 C -0.0746(3) 0.2433(6) 0.0535(4) 0.0423(17) Uani 1 1 d . . .
H7A H -0.0494 0.1976 0.0338 0.051 Uiso 1 1 calc R . .
H7B H -0.0599 0.3190 0.0565 0.051 Uiso 1 1 calc R . .
C8 C -0.1243(4) 0.2411(9) 0.3213(5) 0.092(4) Uani 1 1 d D . .
C9 C -0.1478(9) 0.1308(13) 0.3527(14) 0.107(3) Uiso 0.531(11) 1 d PD A 1
H9A H -0.1115 0.0858 0.3885 0.160 Uiso 0.531(11) 1 calc PR A 1
H9B H -0.1762 0.0896 0.3012 0.160 Uiso 0.531(11) 1 calc PR A 1
H9C H -0.1697 0.1515 0.3869 0.160 Uiso 0.531(11) 1 calc PR A 1
C10 C -0.1832(8) 0.3169(16) 0.2647(13) 0.107(3) Uiso 0.531(11) 1 d PD A 1
H10A H -0.2066 0.3316 0.2980 0.160 Uiso 0.531(11) 1 calc PR A 1
H10B H -0.2104 0.2798 0.2102 0.160 Uiso 0.531(11) 1 calc PR A 1
H10C H -0.1686 0.3854 0.2515 0.160 Uiso 0.531(11) 1 calc PR A 1
C11 C -0.0714(8) 0.2933(18) 0.4153(12) 0.107(3) Uiso 0.531(11) 1 d PD A 1
H11A H -0.0374 0.2411 0.4442 0.160 Uiso 0.531(11) 1 calc PR A 1
H11B H -0.0912 0.3089 0.4532 0.160 Uiso 0.531(11) 1 calc PR A 1
H11C H -0.0546 0.3605 0.4037 0.160 Uiso 0.531(11) 1 calc PR A 1
C9B C -0.1138(11) 0.1570(16) 0.3992(13) 0.107(3) Uiso 0.469(11) 1 d PD A 2
H9B1 H -0.1408 0.1772 0.4259 0.160 Uiso 0.469(11) 1 calc PR A 2
H9B2 H -0.0700 0.1595 0.4433 0.160 Uiso 0.469(11) 1 calc PR A 2
H9B3 H -0.1241 0.0834 0.3754 0.160 Uiso 0.469(11) 1 calc PR A 2
C10B C -0.1980(8) 0.251(2) 0.2498(13) 0.107(3) Uiso 0.469(11) 1 d PD A 2
H10D H -0.2231 0.2708 0.2797 0.160 Uiso 0.469(11) 1 calc PR A 2
H10E H -0.2125 0.1815 0.2199 0.160 Uiso 0.469(11) 1 calc PR A 2
H10F H -0.2025 0.3074 0.2069 0.160 Uiso 0.469(11) 1 calc PR A 2
C11B C -0.0974(11) 0.3593(15) 0.3718(15) 0.107(3) Uiso 0.469(11) 1 d PD A 2
H11D H -0.1228 0.3827 0.4002 0.160 Uiso 0.469(11) 1 calc PR A 2
H11E H -0.0996 0.4139 0.3290 0.160 Uiso 0.469(11) 1 calc PR A 2
H11F H -0.0539 0.3505 0.4158 0.160 Uiso 0.469(11) 1 calc PR A 2
C12 C 0.0767(3) 0.0626(7) 0.3430(4) 0.0444(18) Uani 1 1 d . . .
H12A H 0.0820 0.0561 0.4034 0.053 Uiso 1 1 calc R . .
H12B H 0.0736 -0.0118 0.3195 0.053 Uiso 1 1 calc R . .
C13 C 0.1621(3) 0.0787(6) 0.2919(4) 0.0414(18) Uani 1 1 d . . .
O2 O 0.13517(17) -0.0077(8) 0.2371(2) 0.0451(13) Uani 1 1 d . . .
C14 C 0.2168(3) 0.1264(7) 0.2950(4) 0.0453(19) Uani 1 1 d . . .
C15 C 0.2455(3) 0.2118(8) 0.3543(5) 0.059(2) Uani 1 1 d . . .
H15 H 0.2827 0.2428 0.3575 0.070 Uiso 1 1 calc R . .
C16 C 0.2203(4) 0.2537(8) 0.4103(5) 0.055(2) Uani 1 1 d . B .
C17 C 0.1648(4) 0.2054(9) 0.4031(5) 0.068(3) Uani 1 1 d . . .
H17 H 0.1466 0.2331 0.4380 0.082 Uiso 1 1 calc R . .
C18 C 0.1346(3) 0.1167(7) 0.3456(4) 0.0428(18) Uani 1 1 d . . .
C19 C 0.2544(4) 0.3500(9) 0.4768(5) 0.090(4) Uani 1 1 d D . .
C20 C 0.2727(12) 0.306(2) 0.5736(13) 0.109(4) Uiso 0.440(11) 1 d PD B 1
H20A H 0.2937 0.3639 0.6161 0.164 Uiso 0.440(11) 1 calc PR B 1
H20B H 0.3008 0.2437 0.5863 0.164 Uiso 0.440(11) 1 calc PR B 1
H20C H 0.2347 0.2841 0.5775 0.164 Uiso 0.440(11) 1 calc PR B 1
C21 C 0.2002(8) 0.4468(18) 0.4498(16) 0.109(4) Uiso 0.440(11) 1 d PD B 1
H21A H 0.2175 0.5092 0.4887 0.164 Uiso 0.440(11) 1 calc PR B 1
H21B H 0.1639 0.4186 0.4556 0.164 Uiso 0.440(11) 1 calc PR B 1
H21C H 0.1872 0.4694 0.3894 0.164 Uiso 0.440(11) 1 calc PR B 1
C22 C 0.3141(8) 0.397(2) 0.4696(16) 0.109(4) Uiso 0.440(11) 1 d PD B 1
H22A H 0.3328 0.4555 0.5124 0.164 Uiso 0.440(11) 1 calc PR B 1
H22B H 0.3012 0.4258 0.4107 0.164 Uiso 0.440(11) 1 calc PR B 1
H22C H 0.3448 0.3391 0.4813 0.164 Uiso 0.440(11) 1 calc PR B 1
C20B C 0.3125(9) 0.2996(18) 0.5646(13) 0.109(4) Uiso 0.560(11) 1 d PD B 2
H20D H 0.3335 0.3583 0.6060 0.164 Uiso 0.560(11) 1 calc PR B 2
H20E H 0.3423 0.2641 0.5483 0.164 Uiso 0.560(11) 1 calc PR B 2
H20F H 0.2962 0.2465 0.5917 0.164 Uiso 0.560(11) 1 calc PR B 2
C21B C 0.2053(7) 0.4124(17) 0.5045(13) 0.109(4) Uiso 0.560(11) 1 d PD B 2
H21D H 0.2271 0.4712 0.5453 0.164 Uiso 0.560(11) 1 calc PR B 2
H21E H 0.1889 0.3606 0.5323 0.164 Uiso 0.560(11) 1 calc PR B 2
H21F H 0.1707 0.4425 0.4522 0.164 Uiso 0.560(11) 1 calc PR B 2
C22B C 0.2795(9) 0.4441(15) 0.4346(12) 0.109(4) Uiso 0.560(11) 1 d PD B 2
H22D H 0.2999 0.5012 0.4780 0.164 Uiso 0.560(11) 1 calc PR B 2
H22E H 0.2442 0.4751 0.3837 0.164 Uiso 0.560(11) 1 calc PR B 2
H22F H 0.3095 0.4130 0.4166 0.164 Uiso 0.560(11) 1 calc PR B 2
C23 C 0.2435(3) 0.0838(7) 0.2326(4) 0.053(2) Uani 1 1 d . . .
H23A H 0.2896 0.0797 0.2646 0.063 Uiso 1 1 calc R . .
H23B H 0.2273 0.0099 0.2121 0.063 Uiso 1 1 calc R . .
C24 C 0.1630(3) 0.1608(6) 0.0872(4) 0.0386(17) Uani 1 1 d . . .
C25 C 0.1439(3) 0.2380(6) 0.0173(4) 0.0375(16) Uani 1 1 d . . .
O3 O 0.1199(2) 0.0879(4) 0.0884(3) 0.0391(12) Uani 1 1 d . . .
C26 C 0.1892(4) 0.3165(7) 0.0201(5) 0.056(2) Uani 1 1 d . . .
H26 H 0.1767 0.3708 -0.0238 0.068 Uiso 1 1 calc R . .
C27 C 0.2514(3) 0.3156(9) 0.0855(5) 0.067(3) Uani 1 1 d . . .
C28 C 0.2669(3) 0.2382(9) 0.1511(5) 0.061(3) Uani 1 1 d . . .
H28 H 0.3084 0.2378 0.1967 0.074 Uiso 1 1 calc R . .
C29 C 0.2244(3) 0.1596(7) 0.1539(4) 0.0444(19) Uani 1 1 d . . .
C30 C 0.2951(6) 0.4088(13) 0.0796(9) 0.122(4) Uani 1 1 d U . .
C31 C 0.2643(6) 0.5195(16) 0.0566(10) 0.169(6) Uani 1 1 d U . .
H31A H 0.2538 0.5435 0.1028 0.253 Uiso 1 1 calc R . .
H31B H 0.2261 0.5149 0.0013 0.253 Uiso 1 1 calc R . .
H31C H 0.2931 0.5716 0.0508 0.253 Uiso 1 1 calc R . .
C32 C 0.3573(6) 0.4113(12) 0.1653(9) 0.159(5) Uani 1 1 d U . .
H32A H 0.3483 0.4232 0.2150 0.238 Uiso 1 1 calc R . .
H32B H 0.3837 0.4702 0.1624 0.238 Uiso 1 1 calc R . .
H32C H 0.3791 0.3419 0.1725 0.238 Uiso 1 1 calc R . .
C33 C 0.3031(6) 0.3962(14) -0.0025(9) 0.153(4) Uani 1 1 d U . .
H33A H 0.3235 0.3267 -0.0008 0.230 Uiso 1 1 calc R . .
H33B H 0.3290 0.4556 -0.0062 0.230 Uiso 1 1 calc R . .
H33C H 0.2621 0.3982 -0.0535 0.230 Uiso 1 1 calc R . .
C41 C 0.0199(6) -0.2040(9) 0.1459(9) 0.107(3) Uani 1 1 d U . .
H41A H -0.0186 -0.2322 0.0969 0.128 Uiso 1 1 calc R . .
H41B H 0.0240 -0.2380 0.2005 0.128 Uiso 1 1 calc R . .
C42 C 0.0771(6) -0.2332(10) 0.1315(8) 0.110(4) Uani 1 1 d U . .
H42A H 0.1130 -0.2538 0.1873 0.131 Uiso 1 1 calc R . .
H42B H 0.0673 -0.2945 0.0900 0.131 Uiso 1 1 calc R . .
O5 O 0.0160(3) -0.0950(6) 0.1510(4) 0.055(2) Uani 1 1 d . . .
O6 O 0.0913(3) -0.1358(5) 0.0959(3) 0.0562(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O6 1.855(6) . ?
W1 O1 1.873(7) . ?
W1 O3 1.877(5) . ?
W1 O4 1.8953(14) . ?
W1 O5 1.899(7) . ?
W1 O2 1.943(4) . ?
O4 W1 1.8953(14) 2 ?
C1 C6 1.369(9) . ?
C1 O1 1.376(9) . ?
C1 C2 1.416(9) . ?
C2 C3 1.400(9) . ?
C2 C7 1.510(9) . ?
C3 C4 1.393(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(10) . ?
C4 C8 1.559(10) . ?
C5 C6 1.375(9) . ?
C5 H5 0.9300 . ?
C6 C12 1.509(9) . ?
C7 C25 1.525(9) 2 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C10 1.572(14) . ?
C8 C9B 1.585(15) . ?
C8 C10B 1.607(14) . ?
C8 C9 1.617(14) . ?
C8 C11 1.633(14) . ?
C8 C11B 1.634(15) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12 C18 1.489(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O2 1.346(10) . ?
C13 C14 1.387(9) . ?
C13 C18 1.402(10) . ?
C14 C15 1.381(11) . ?
C14 C23 1.532(9) . ?
C15 C16 1.411(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(11) . ?
C16 C19 1.560(12) . ?
C17 C18 1.403(12) . ?
C17 H17 0.9300 . ?
C19 C22 1.567(14) . ?
C19 C20 1.576(15) . ?
C19 C22B 1.586(14) . ?
C19 C21B 1.610(14) . ?
C19 C20B 1.610(14) . ?
C19 C21 1.635(15) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23 C29 1.501(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O3 1.349(8) . ?
C24 C29 1.371(8) . ?
C24 C25 1.405(9) . ?
C25 C26 1.410(9) . ?
C25 C7 1.525(9) 2 ?
C26 C27 1.377(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.364(12) . ?
C27 C30 1.556(13) . ?
C28 C29 1.392(11) . ?
C28 H28 0.9300 . ?
C30 C33 1.482(17) . ?
C30 C31 1.49(2) . ?
C30 C32 1.521(16) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C41 O5 1.325(13) . ?
C41 C42 1.510(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 O6 1.425(12) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?

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
O6 W1 O1 164.3(3) . . ?
O6 W1 O3 97.2(3) . . ?
O1 W1 O3 97.1(3) . . ?
O6 W1 O4 95.6(3) . . ?
O1 W1 O4 91.1(3) . . ?
O3 W1 O4 89.0(2) . . ?
O6 W1 O5 79.0(3) . . ?
O1 W1 O5 86.5(2) . . ?
O3 W1 O5 175.2(3) . . ?
O4 W1 O5 94.3(3) . . ?
O6 W1 O2 87.4(3) . . ?
O1 W1 O2 86.9(3) . . ?
O3 W1 O2 86.8(2) . . ?
O4 W1 O2 175.1(5) . . ?
O5 W1 O2 90.1(3) . . ?
W1 O4 W1 164.7(6) 2 . ?
C6 C1 O1 119.5(6) . . ?
C6 C1 C2 123.7(6) . . ?
O1 C1 C2 116.7(6) . . ?
C1 O1 W1 147.0(5) . . ?
C3 C2 C1 115.4(6) . . ?
C3 C2 C7 124.1(6) . . ?
C1 C2 C7 120.5(6) . . ?
C4 C3 C2 122.0(7) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 119.0(7) . . ?
C3 C4 C8 120.7(7) . . ?
C5 C4 C8 120.3(7) . . ?
C6 C5 C4 121.0(6) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C1 C6 C5 118.6(6) . . ?
C1 C6 C12 122.2(6) . . ?
C5 C6 C12 119.2(6) . . ?
C2 C7 C25 117.1(6) . 2 ?
C2 C7 H7A 108.0 . . ?
C25 C7 H7A 108.0 2 . ?
C2 C7 H7B 108.0 . . ?
C25 C7 H7B 108.0 2 . ?
H7A C7 H7B 107.3 . . ?
C4 C8 C10 116.3(11) . . ?
C4 C8 C9B 109.9(11) . . ?
C10 C8 C9B 129.8(13) . . ?
C4 C8 C10B 112.0(11) . . ?
C10 C8 C10B 31.2(10) . . ?
C9B C8 C10B 112.5(11) . . ?
C4 C8 C9 109.8(10) . . ?
C10 C8 C9 109.9(10) . . ?
C9B C8 C9 32.2(9) . . ?
C10B C8 C9 84.0(11) . . ?
C4 C8 C11 100.7(9) . . ?
C10 C8 C11 116.1(11) . . ?
C9B C8 C11 71.4(10) . . ?
C10B C8 C11 142.0(13) . . ?
C9 C8 C11 103.0(9) . . ?
C4 C8 C11B 106.7(11) . . ?
C10 C8 C11B 80.6(11) . . ?
C9B C8 C11B 104.5(10) . . ?
C10B C8 C11B 110.9(11) . . ?
C9 C8 C11B 131.2(12) . . ?
C11 C8 C11B 38.1(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9B H9B1 109.5 . . ?
C8 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C8 C10B H10D 109.5 . . ?
C8 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8 C11B H11D 109.5 . . ?
C8 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C8 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C18 C12 C6 114.5(6) . . ?
C18 C12 H12A 108.6 . . ?
C6 C12 H12A 108.6 . . ?
C18 C12 H12B 108.6 . . ?
C6 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
O2 C13 C14 119.2(6) . . ?
O2 C13 C18 118.9(6) . . ?
C14 C13 C18 121.8(7) . . ?
C13 O2 W1 125.6(6) . . ?
C15 C14 C13 118.6(7) . . ?
C15 C14 C23 121.9(6) . . ?
C13 C14 C23 119.5(7) . . ?
C14 C15 C16 122.4(7) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C17 C16 C15 116.8(7) . . ?
C17 C16 C19 122.5(7) . . ?
C15 C16 C19 120.8(7) . . ?
C16 C17 C18 123.3(8) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C13 C18 C17 117.1(7) . . ?
C13 C18 C12 121.0(7) . . ?
C17 C18 C12 121.9(7) . . ?
C16 C19 C22 113.8(12) . . ?
C16 C19 C20 107.6(12) . . ?
C22 C19 C20 111.4(11) . . ?
C16 C19 C22B 112.8(9) . . ?
C22 C19 C22B 35.0(9) . . ?
C20 C19 C22B 136.0(14) . . ?
C16 C19 C21B 110.6(9) . . ?
C22 C19 C21B 129.3(14) . . ?
C20 C19 C21B 75.9(10) . . ?
C22B C19 C21B 104.6(10) . . ?
C16 C19 C20B 109.0(11) . . ?
C22 C19 C20B 77.9(11) . . ?
C20 C19 C20B 37.1(10) . . ?
C22B C19 C20B 110.4(10) . . ?
C21B C19 C20B 109.4(10) . . ?
C16 C19 C21 104.4(10) . . ?
C22 C19 C21 109.3(11) . . ?
C20 C19 C21 110.0(11) . . ?
C22B C19 C21 76.3(10) . . ?
C21B C19 C21 34.6(9) . . ?
C20B C19 C21 139.1(13) . . ?
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 . . ?
C19 C20B H20D 109.5 . . ?
C19 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19 C21B H21D 109.5 . . ?
C19 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19 C22B H22D 109.5 . . ?
C19 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C29 C23 C14 110.3(6) . . ?
C29 C23 H23A 109.6 . . ?
C14 C23 H23A 109.6 . . ?
C29 C23 H23B 109.6 . . ?
C14 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O3 C24 C29 120.0(6) . . ?
O3 C24 C25 119.0(5) . . ?
C29 C24 C25 120.9(6) . . ?
C24 C25 C26 117.7(6) . . ?
C24 C25 C7 120.5(6) . 2 ?
C26 C25 C7 121.4(6) . 2 ?
C24 O3 W1 166.1(4) . . ?
C27 C26 C25 122.3(7) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C28 C27 C26 116.9(7) . . ?
C28 C27 C30 127.1(8) . . ?
C26 C27 C30 115.9(9) . . ?
C27 C28 C29 124.0(7) . . ?
C27 C28 H28 118.0 . . ?
C29 C28 H28 118.0 . . ?
C24 C29 C28 118.0(7) . . ?
C24 C29 C23 120.9(6) . . ?
C28 C29 C23 120.7(6) . . ?
C33 C30 C31 95.8(12) . . ?
C33 C30 C32 114.4(12) . . ?
C31 C30 C32 112.1(12) . . ?
C33 C30 C27 110.4(11) . . ?
C31 C30 C27 114.2(10) . . ?
C32 C30 C27 109.5(10) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C41 C42 109.6(10) . . ?
O5 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O5 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
O6 C42 C41 105.5(9) . . ?
O6 C42 H42A 110.6 . . ?
C41 C42 H42A 110.6 . . ?
O6 C42 H42B 110.6 . . ?
C41 C42 H42B 110.6 . . ?
H42A C42 H42B 108.8 . . ?
C41 O5 W1 121.3(8) . . ?
C42 O6 W1 119.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.094
_database_code_depnum_ccdc_archive 'CCDC 989342'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H116 O12 W2'
_chemical_formula_sum            'C92 H112 O12 W2'
_chemical_formula_weight         1777.52



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.150 0.012 0.296 134 23 ' '
2 0.150 0.488 0.796 134 23 ' '
3 -0.151 0.512 0.204 134 23 ' '
4 -0.151 0.988 0.704 134 23 ' '
5 0.126 0.736 0.447 23 2 ' '
6 0.126 0.764 0.947 23 2 ' '
7 0.290 0.526 0.547 31 4 ' '
8 0.290 0.974 0.047 31 4 ' '
9 0.710 0.026 0.953 31 4 ' '
10 0.710 0.474 0.453 31 4 ' '
11 0.874 0.236 0.053 23 2 ' '
12 0.874 0.263 0.553 23 2 ' '
_platon_squeeze_details          
;
;








_vrf_PLAT220_3                   
;
RESPONSE: There is 
considerable thermal motion of the tertiary butyl groups
around the outside of the molecule. The core is well 
determined by the tBu groups show a tendency to rock. 
This generates several alerts. 
;

_vrf_PLAT241_3                   
;
RESPONSE: There is 
considerable thermal motion of the tertiary butyl groups
around the outside of the molecule. The core is well 
determined by the tBu groups show a tendency to rock. 
This generates several alerts. 
;


_vrf_PLAT242_3                   
;
RESPONSE: There is 
considerable thermal motion of the tertiary butyl groups
around the outside of the molecule. The core is well 
determined by the tBu groups show a tendency to rock. 
This generates several alerts. 
;

_vrf_PLAT222_3                   
;
RESPONSE: There is 
considerable thermal motion of the tertiary butyl groups
around the outside of the molecule. The core is well 
determined by the tBu groups show a tendency to rock. 
This generates several alerts. 
;




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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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                   12.2109(2)
_cell_length_b                   34.2259(5)
_cell_length_c                   20.5984(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.2260(10)
_cell_angle_gamma                90.00
_cell_volume                     8602.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    16537
_cell_measurement_theta_min      29.1656
_cell_measurement_theta_max      2.730

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3632
_exptl_absorpt_coefficient_mu    2.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_T_max  0.7719
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

Tmax = 1; tmin = 0.79708
;



_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      135(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  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17552
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         26.37
_reflns_number_total             17552
_reflns_number_gt                14374
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;

_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0240P)²+3.7056P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17552
_refine_ls_number_parameters     979
_refine_ls_number_restraints     1140
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.046
_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
C1 C 0.1270(3) 0.38135(12) 0.29810(18) 0.0131(9) Uani 1 1 d U . .
C2 C 0.1496(3) 0.40579(11) 0.24546(18) 0.0126(8) Uani 1 1 d U . .
C3 C 0.1132(3) 0.39478(12) 0.18384(19) 0.0179(9) Uani 1 1 d U . .
H3 H 0.1273 0.4114 0.1482 0.021 Uiso 1 1 calc R . .
C4 C 0.0561(3) 0.35992(12) 0.17217(18) 0.0161(9) Uani 1 1 d U . .
C5 C 0.0387(3) 0.33584(12) 0.22531(18) 0.0160(9) Uani 1 1 d U . .
H5 H 0.0012 0.3118 0.2182 0.019 Uiso 1 1 calc R . .
C6 C 0.0741(3) 0.34566(12) 0.28876(18) 0.0136(9) Uani 1 1 d U . .
C7 C 0.0148(4) 0.34900(14) 0.1032(2) 0.0275(11) Uani 1 1 d U . .
C8 C -0.0864(5) 0.37370(19) 0.0874(3) 0.0611(18) Uani 1 1 d U . .
H8A H -0.1427 0.3680 0.1187 0.092 Uiso 1 1 calc R . .
H8B H -0.1148 0.3676 0.0434 0.092 Uiso 1 1 calc R . .
H8C H -0.0669 0.4015 0.0899 0.092 Uiso 1 1 calc R . .
C9 C -0.0187(5) 0.30613(16) 0.0972(2) 0.0466(15) Uani 1 1 d U . .
H9A H -0.0781 0.3007 0.1266 0.070 Uiso 1 1 calc R . .
H9B H 0.0444 0.2895 0.1089 0.070 Uiso 1 1 calc R . .
H9C H -0.0437 0.3006 0.0524 0.070 Uiso 1 1 calc R . .
C10 C 0.1022(5) 0.35744(19) 0.0542(2) 0.0615(19) Uani 1 1 d U . .
H10A H 0.0781 0.3472 0.0116 0.092 Uiso 1 1 calc R . .
H10B H 0.1710 0.3448 0.0684 0.092 Uiso 1 1 calc R . .
H10C H 0.1135 0.3857 0.0512 0.092 Uiso 1 1 calc R . .
C11 C 0.0641(3) 0.31521(12) 0.34190(18) 0.0150(9) Uani 1 1 d U . .
H11A H 0.0735 0.2892 0.3220 0.018 Uiso 1 1 calc R . .
H11B H 0.1261 0.3190 0.3737 0.018 Uiso 1 1 calc R . .
C12 C -0.0538(3) 0.34118(12) 0.42882(18) 0.0158(9) Uani 1 1 d U . .
C13 C -0.0408(3) 0.31435(12) 0.37918(17) 0.0129(8) Uani 1 1 d U . .
C14 C -0.1221(3) 0.28672(12) 0.36897(18) 0.0163(9) Uani 1 1 d U . .
H14 H -0.1142 0.2679 0.3355 0.020 Uiso 1 1 calc R . .
C15 C -0.2155(3) 0.28538(12) 0.40608(18) 0.0148(9) Uani 1 1 d U . .
C16 C -0.2252(3) 0.31373(12) 0.45400(18) 0.0174(9) Uani 1 1 d U . .
H16 H -0.2888 0.3137 0.4792 0.021 Uiso 1 1 calc R . .
C17 C -0.1454(3) 0.34206(12) 0.46636(18) 0.0157(9) Uani 1 1 d U . .
C18 C -0.3008(3) 0.25373(13) 0.3929(2) 0.0195(10) Uani 1 1 d U . .
C19 C -0.3987(4) 0.25693(15) 0.4374(2) 0.0355(13) Uani 1 1 d U . .
H19A H -0.3731 0.2535 0.4827 0.053 Uiso 1 1 calc R . .
H19B H -0.4525 0.2366 0.4258 0.053 Uiso 1 1 calc R . .
H19C H -0.4328 0.2827 0.4320 0.053 Uiso 1 1 calc R . .
C20 C -0.2488(4) 0.21396(14) 0.4030(2) 0.0375(13) Uani 1 1 d U . .
H20A H -0.1888 0.2108 0.3731 0.056 Uiso 1 1 calc R . .
H20B H -0.3039 0.1936 0.3944 0.056 Uiso 1 1 calc R . .
H20C H -0.2199 0.2117 0.4479 0.056 Uiso 1 1 calc R . .
C21 C -0.3471(4) 0.25752(16) 0.3232(2) 0.0366(13) Uani 1 1 d U . .
H21A H -0.3769 0.2839 0.3164 0.055 Uiso 1 1 calc R . .
H21B H -0.4056 0.2382 0.3156 0.055 Uiso 1 1 calc R . .
H21C H -0.2887 0.2529 0.2928 0.055 Uiso 1 1 calc R . .
C22 C -0.1565(3) 0.37322(13) 0.51792(19) 0.0190(10) Uani 1 1 d U . .
H22A H -0.2248 0.3682 0.5410 0.023 Uiso 1 1 calc R . .
H22B H -0.1647 0.3989 0.4960 0.023 Uiso 1 1 calc R . .
C23 C 0.0192(3) 0.40428(12) 0.56342(19) 0.0154(9) Uani 1 1 d U . .
C24 C -0.0622(3) 0.37601(13) 0.56808(18) 0.0169(9) Uani 1 1 d U . .
C25 C -0.0550(4) 0.35044(13) 0.62110(19) 0.0222(10) Uani 1 1 d U . .
H25 H -0.1096 0.3309 0.6247 0.027 Uiso 1 1 calc R . .
C26 C 0.0289(4) 0.35248(14) 0.6689(2) 0.0238(10) Uani 1 1 d U . .
C27 C 0.1058(3) 0.38219(13) 0.66287(19) 0.0216(10) Uani 1 1 d U . .
H27 H 0.1625 0.3847 0.6955 0.026 Uiso 1 1 calc R . .
C28 C 0.1030(3) 0.40836(12) 0.61090(18) 0.0155(9) Uani 1 1 d U . .
C29 C 0.0342(4) 0.32504(15) 0.7277(2) 0.0314(12) Uani 1 1 d U . .
C30 C -0.0018(6) 0.3470(2) 0.7868(3) 0.070(2) Uani 1 1 d U . .
H30A H 0.0441 0.3703 0.7934 0.106 Uiso 1 1 calc R . .
H30B H 0.0057 0.3301 0.8251 0.106 Uiso 1 1 calc R . .
H30C H -0.0786 0.3549 0.7802 0.106 Uiso 1 1 calc R . .
C31 C 0.1501(5) 0.3096(2) 0.7392(3) 0.066(2) Uani 1 1 d U . .
H31A H 0.1741 0.2968 0.6997 0.099 Uiso 1 1 calc R . .
H31B H 0.1513 0.2908 0.7751 0.099 Uiso 1 1 calc R . .
H31C H 0.1995 0.3314 0.7503 0.099 Uiso 1 1 calc R . .
C32 C -0.0398(5) 0.28936(18) 0.7172(3) 0.0626(18) Uani 1 1 d U . .
H32A H -0.1167 0.2977 0.7149 0.094 Uiso 1 1 calc R . .
H32B H -0.0283 0.2712 0.7536 0.094 Uiso 1 1 calc R . .
H32C H -0.0221 0.2763 0.6766 0.094 Uiso 1 1 calc R . .
C33 C 0.1839(3) 0.44158(13) 0.60682(19) 0.0197(10) Uani 1 1 d U . .
H33A H 0.1506 0.4617 0.5777 0.024 Uiso 1 1 calc R . .
H33B H 0.1926 0.4534 0.6506 0.024 Uiso 1 1 calc R . .
C34 C 0.3141(3) 0.41708(12) 0.52194(18) 0.0144(9) Uani 1 1 d U . .
C35 C 0.2969(3) 0.43278(12) 0.58349(18) 0.0148(9) Uani 1 1 d U . .
C36 C 0.3889(3) 0.44423(12) 0.62063(19) 0.0171(9) Uani 1 1 d U . .
H36 H 0.3786 0.4552 0.6623 0.020 Uiso 1 1 calc R . .
C37 C 0.4959(3) 0.44032(12) 0.59945(19) 0.0158(9) Uani 1 1 d U . .
C38 C 0.5076(3) 0.42359(11) 0.53834(18) 0.0142(9) Uani 1 1 d U . .
H38 H 0.5794 0.4203 0.5229 0.017 Uiso 1 1 calc R . .
C39 C 0.4189(3) 0.41150(11) 0.49901(18) 0.0132(8) Uani 1 1 d U . .
C40 C 0.5913(3) 0.45864(13) 0.6391(2) 0.0209(10) Uani 1 1 d U . .
C41 C 0.5945(4) 0.50198(14) 0.6224(2) 0.0382(13) Uani 1 1 d U . .
H41A H 0.6576 0.5142 0.6451 0.057 Uiso 1 1 calc R . .
H41B H 0.5269 0.5145 0.6358 0.057 Uiso 1 1 calc R . .
H41C H 0.6010 0.5051 0.5754 0.057 Uiso 1 1 calc R . .
C42 C 0.6994(3) 0.44023(13) 0.6237(2) 0.0249(10) Uani 1 1 d U . .
H42A H 0.6955 0.4119 0.6306 0.037 Uiso 1 1 calc R . .
H42B H 0.7577 0.4513 0.6521 0.037 Uiso 1 1 calc R . .
H42C H 0.7154 0.4455 0.5782 0.037 Uiso 1 1 calc R . .
C43 C 0.5780(4) 0.45339(15) 0.7119(2) 0.0323(12) Uani 1 1 d U . .
H43A H 0.5684 0.4256 0.7217 0.048 Uiso 1 1 calc R . .
H43B H 0.5136 0.4680 0.7253 0.048 Uiso 1 1 calc R . .
H43C H 0.6435 0.4632 0.7356 0.048 Uiso 1 1 calc R . .
C44 C 0.4348(3) 0.39712(11) 0.43074(17) 0.0140(9) Uani 1 1 d U . .
H44A H 0.5141 0.3983 0.4227 0.017 Uiso 1 1 calc R . .
H44B H 0.3978 0.4158 0.4005 0.017 Uiso 1 1 calc R . .
C45 C 0.3908(3) 0.34635(12) 0.34618(18) 0.0146(9) Uani 1 1 d U . .
C46 C 0.3947(3) 0.35636(12) 0.41273(18) 0.0137(9) Uani 1 1 d U . .
C47 C 0.3548(3) 0.32973(12) 0.45629(18) 0.0148(9) Uani 1 1 d U . .
H47 H 0.3569 0.3363 0.5011 0.018 Uiso 1 1 calc R . .
C48 C 0.3113(3) 0.29345(12) 0.43704(18) 0.0148(9) Uani 1 1 d U . .
C49 C 0.3129(3) 0.28458(12) 0.37153(19) 0.0152(9) Uani 1 1 d U . .
H49 H 0.2882 0.2595 0.3578 0.018 Uiso 1 1 calc R . .
C50 C 0.3489(3) 0.31054(11) 0.32435(18) 0.0118(8) Uani 1 1 d U . .
C51 C 0.2572(3) 0.26666(13) 0.48642(19) 0.0194(9) Uani 1 1 d U . .
C52 C 0.3462(4) 0.24621(14) 0.5290(2) 0.0281(11) Uani 1 1 d U . .
H52A H 0.3904 0.2294 0.5017 0.042 Uiso 1 1 calc R . .
H52B H 0.3116 0.2303 0.5620 0.042 Uiso 1 1 calc R . .
H52C H 0.3935 0.2659 0.5503 0.042 Uiso 1 1 calc R . .
C53 C 0.1860(4) 0.23548(14) 0.4521(2) 0.0295(11) Uani 1 1 d U . .
H53A H 0.1321 0.2482 0.4226 0.044 Uiso 1 1 calc R . .
H53B H 0.1478 0.2202 0.4845 0.044 Uiso 1 1 calc R . .
H53C H 0.2325 0.2181 0.4273 0.044 Uiso 1 1 calc R . .
C54 C 0.1816(4) 0.29080(14) 0.5297(2) 0.0314(12) Uani 1 1 d U . .
H54A H 0.2260 0.3092 0.5561 0.047 Uiso 1 1 calc R . .
H54B H 0.1424 0.2732 0.5583 0.047 Uiso 1 1 calc R . .
H54C H 0.1286 0.3054 0.5022 0.047 Uiso 1 1 calc R . .
C55 C 0.3248(3) 0.30072(12) 0.25309(18) 0.0160(9) Uani 1 1 d U . .
H55A H 0.2641 0.2815 0.2510 0.019 Uiso 1 1 calc R . .
H55B H 0.2975 0.3248 0.2312 0.019 Uiso 1 1 calc R . .
C56 C 0.4828(3) 0.31039(12) 0.18044(18) 0.0136(9) Uani 1 1 d U . .
C57 C 0.4173(3) 0.28448(12) 0.21371(17) 0.0137(9) Uani 1 1 d U . .
C58 C 0.4370(3) 0.24501(12) 0.20721(18) 0.0144(9) Uani 1 1 d U . .
H58 H 0.3928 0.2272 0.2299 0.017 Uiso 1 1 calc R . .
C59 C 0.5187(3) 0.23022(12) 0.16891(18) 0.0149(9) Uani 1 1 d U . .
C60 C 0.5823(3) 0.25754(12) 0.13604(18) 0.0170(9) Uani 1 1 d U . .
H60 H 0.6390 0.2483 0.1098 0.020 Uiso 1 1 calc R . .
C61 C 0.5655(3) 0.29746(12) 0.14052(18) 0.0152(9) Uani 1 1 d U . .
C62 C 0.5393(3) 0.18637(12) 0.16256(19) 0.0178(9) Uani 1 1 d U . .
C63 C 0.5914(4) 0.17633(13) 0.0981(2) 0.0276(11) Uani 1 1 d U . .
H63A H 0.5474 0.1877 0.0620 0.041 Uiso 1 1 calc R . .
H63B H 0.5941 0.1479 0.0929 0.041 Uiso 1 1 calc R . .
H63C H 0.6659 0.1870 0.0980 0.041 Uiso 1 1 calc R . .
C64 C 0.4318(4) 0.16294(13) 0.1650(2) 0.0281(11) Uani 1 1 d U . .
H64A H 0.4005 0.1662 0.2078 0.042 Uiso 1 1 calc R . .
H64B H 0.4469 0.1352 0.1575 0.042 Uiso 1 1 calc R . .
H64C H 0.3797 0.1725 0.1313 0.042 Uiso 1 1 calc R . .
C65 C 0.6168(4) 0.17246(15) 0.2183(2) 0.0359(12) Uani 1 1 d U . .
H65A H 0.6845 0.1879 0.2187 0.054 Uiso 1 1 calc R . .
H65B H 0.6343 0.1448 0.2121 0.054 Uiso 1 1 calc R . .
H65C H 0.5812 0.1758 0.2598 0.054 Uiso 1 1 calc R . .
C66 C 0.6369(3) 0.32684(12) 0.10636(19) 0.0193(9) Uani 1 1 d U . .
H66A H 0.6794 0.3126 0.0740 0.023 Uiso 1 1 calc R . .
H66B H 0.6901 0.3378 0.1389 0.023 Uiso 1 1 calc R . .
C67 C 0.5704(3) 0.39722(13) 0.10215(19) 0.0181(9) Uani 1 1 d U . .
C68 C 0.5782(3) 0.36074(13) 0.07188(19) 0.0185(9) Uani 1 1 d U . .
C69 C 0.5298(3) 0.35658(13) 0.00973(19) 0.0202(10) Uani 1 1 d U . .
H69 H 0.5344 0.3319 -0.0113 0.024 Uiso 1 1 calc R . .
C70 C 0.4750(3) 0.38687(13) -0.0229(2) 0.0214(10) Uani 1 1 d U . .
C71 C 0.4726(4) 0.42288(13) 0.00816(19) 0.0209(10) Uani 1 1 d U . .
H71 H 0.4375 0.4442 -0.0135 0.025 Uiso 1 1 calc R . .
C72 C 0.5202(3) 0.42866(13) 0.07019(19) 0.0203(10) Uani 1 1 d U . .
C73 C 0.4153(4) 0.38172(14) -0.08961(19) 0.0234(10) Uani 1 1 d U . .
C74 C 0.4560(5) 0.41148(17) -0.1383(2) 0.0500(16) Uani 1 1 d U . .
H74A H 0.4163 0.4080 -0.1801 0.075 Uiso 1 1 calc R . .
H74B H 0.5346 0.4076 -0.1439 0.075 Uiso 1 1 calc R . .
H74C H 0.4434 0.4380 -0.1220 0.075 Uiso 1 1 calc R . .
C75 C 0.4317(4) 0.34094(16) -0.1181(2) 0.0428(14) Uani 1 1 d U . .
H75A H 0.4071 0.3212 -0.0874 0.064 Uiso 1 1 calc R . .
H75B H 0.5096 0.3369 -0.1259 0.064 Uiso 1 1 calc R . .
H75C H 0.3890 0.3386 -0.1592 0.064 Uiso 1 1 calc R . .
C76 C 0.2918(4) 0.38714(19) -0.0816(2) 0.0515(16) Uani 1 1 d U . .
H76A H 0.2673 0.3698 -0.0472 0.077 Uiso 1 1 calc R . .
H76B H 0.2523 0.3808 -0.1226 0.077 Uiso 1 1 calc R . .
H76C H 0.2769 0.4143 -0.0699 0.077 Uiso 1 1 calc R . .
C77 C 0.5123(3) 0.46852(12) 0.1021(2) 0.0217(10) Uani 1 1 d U . .
H77A H 0.5317 0.4888 0.0703 0.026 Uiso 1 1 calc R . .
H77B H 0.5665 0.4699 0.1390 0.026 Uiso 1 1 calc R . .
C78 C 0.3579(3) 0.45724(12) 0.17935(18) 0.0173(9) Uani 1 1 d U . .
C79 C 0.3991(4) 0.47730(12) 0.12662(19) 0.0196(9) Uani 1 1 d U . .
C80 C 0.3322(4) 0.50588(13) 0.0976(2) 0.0247(10) Uani 1 1 d U . .
H80 H 0.3591 0.5201 0.0620 0.030 Uiso 1 1 calc R . .
C81 C 0.2280(4) 0.51443(13) 0.1184(2) 0.0239(10) Uani 1 1 d U . .
C82 C 0.1914(4) 0.49319(13) 0.1710(2) 0.0238(10) Uani 1 1 d U . .
H82 H 0.1202 0.4983 0.1860 0.029 Uiso 1 1 calc R . .
C83 C 0.2549(3) 0.46483(12) 0.20247(18) 0.0153(9) Uani 1 1 d U . .
C84 C 0.1583(4) 0.54542(15) 0.0831(2) 0.0357(12) Uani 1 1 d U . .
C85 C 0.2154(5) 0.58516(16) 0.0887(3) 0.0548(17) Uani 1 1 d U . .
H85A H 0.2275 0.5919 0.1347 0.082 Uiso 1 1 calc R . .
H85B H 0.1692 0.6051 0.0673 0.082 Uiso 1 1 calc R . .
H85C H 0.2860 0.5839 0.0677 0.082 Uiso 1 1 calc R . .
C86 C 0.1430(5) 0.53358(19) 0.0114(3) 0.0648(19) Uani 1 1 d U . .
H86A H 0.2137 0.5349 -0.0094 0.097 Uiso 1 1 calc R . .
H86B H 0.0910 0.5514 -0.0106 0.097 Uiso 1 1 calc R . .
H86C H 0.1147 0.5068 0.0086 0.097 Uiso 1 1 calc R . .
C87 C 0.0447(5) 0.54937(18) 0.1104(3) 0.0602(18) Uani 1 1 d U . .
H87A H 0.0089 0.5237 0.1104 0.090 Uiso 1 1 calc R . .
H87B H 0.0008 0.5675 0.0833 0.090 Uiso 1 1 calc R . .
H87C H 0.0513 0.5594 0.1549 0.090 Uiso 1 1 calc R . .
C88 C 0.2141(3) 0.44284(12) 0.26000(18) 0.0174(9) Uani 1 1 d U . .
H88A H 0.1674 0.4607 0.2847 0.021 Uiso 1 1 calc R . .
H88B H 0.2782 0.4360 0.2887 0.021 Uiso 1 1 calc R . .
C89 C 0.0447(4) 0.49398(13) 0.3963(2) 0.0275(11) Uani 1 1 d U . .
H89A H 0.0751 0.5143 0.3678 0.033 Uiso 1 1 calc R . .
H89B H 0.0098 0.5070 0.4331 0.033 Uiso 1 1 calc R . .
C90 C -0.0372(5) 0.46916(16) 0.3587(3) 0.0585(17) Uani 1 1 d U . .
H90A H -0.1122 0.4792 0.3648 0.070 Uiso 1 1 calc R . .
H90B H -0.0226 0.4702 0.3118 0.070 Uiso 1 1 calc R . .
C91 C 0.7008(4) 0.40776(16) 0.3268(2) 0.0355(13) Uani 1 1 d U . .
H91A H 0.6833 0.4033 0.3727 0.043 Uiso 1 1 calc R . .
H91B H 0.7635 0.4261 0.3256 0.043 Uiso 1 1 calc R . .
C92 C 0.7290(4) 0.36952(17) 0.2945(3) 0.0431(14) Uani 1 1 d U . .
H92A H 0.7808 0.3739 0.2594 0.052 Uiso 1 1 calc R . .
H92B H 0.7628 0.3511 0.3265 0.052 Uiso 1 1 calc R . .
O1 O 0.1646(2) 0.39396(8) 0.35818(12) 0.0153(6) Uani 1 1 d . . .
O2 O 0.0300(2) 0.36636(8) 0.44237(12) 0.0166(6) Uani 1 1 d . . .
O3 O 0.0192(2) 0.42882(8) 0.51043(12) 0.0172(6) Uani 1 1 d . . .
O4 O 0.2262(2) 0.40783(8) 0.48198(12) 0.0149(6) Uani 1 1 d . . .
O5 O 0.4238(2) 0.37481(8) 0.30396(12) 0.0154(6) Uani 1 1 d . . .
O6 O 0.4640(2) 0.34902(8) 0.18680(12) 0.0147(6) Uani 1 1 d . . .
O7 O 0.6102(2) 0.40247(8) 0.16496(12) 0.0184(6) Uani 1 1 d . . .
O8 O 0.4200(2) 0.42886(8) 0.20996(13) 0.0191(7) Uani 1 1 d . . .
O9 O 0.1296(2) 0.46804(8) 0.41951(13) 0.0185(6) Uani 1 1 d . . .
O10 O -0.0291(2) 0.43056(9) 0.38083(13) 0.0204(7) Uani 1 1 d . . .
O11 O 0.6077(2) 0.42366(9) 0.29159(13) 0.0254(7) Uani 1 1 d . . .
O12 O 0.6285(2) 0.35467(9) 0.26898(13) 0.0235(7) Uani 1 1 d . . .
W1 W 0.096861(13) 0.414851(5) 0.432558(8) 0.01319(5) Uani 1 1 d . . .
W2 W 0.518402(14) 0.390481(5) 0.238758(8) 0.01496(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.373(4) . ?
C1 C6 1.392(5) . ?
C1 C2 1.405(5) . ?
C2 C3 1.381(5) . ?
C2 C88 1.517(5) . ?
C3 C4 1.397(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 C7 1.535(5) . ?
C5 C6 1.402(5) . ?
C5 H5 0.9500 . ?
C6 C11 1.520(5) . ?
C7 C8 1.522(7) . ?
C7 C10 1.524(6) . ?
C7 C9 1.527(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.519(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O2 1.358(5) . ?
C12 C17 1.384(5) . ?
C12 C13 1.388(5) . ?
C13 C14 1.381(5) . ?
C14 C15 1.399(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(5) . ?
C15 C18 1.520(6) . ?
C16 C17 1.392(6) . ?
C16 H16 0.9500 . ?
C17 C22 1.515(5) . ?
C18 C20 1.513(6) . ?
C18 C21 1.528(6) . ?
C18 C19 1.539(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 C24 1.520(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O3 1.377(5) . ?
C23 C24 1.393(6) . ?
C23 C28 1.395(5) . ?
C24 C25 1.400(6) . ?
C25 C26 1.395(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(6) . ?
C26 C29 1.532(6) . ?
C27 C28 1.395(6) . ?
C27 H27 0.9500 . ?
C28 C33 1.510(6) . ?
C29 C30 1.511(7) . ?
C29 C31 1.520(7) . ?
C29 C32 1.530(7) . ?
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 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.510(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O4 1.364(4) . ?
C34 C39 1.394(5) . ?
C34 C35 1.400(5) . ?
C35 C36 1.390(5) . ?
C36 C37 1.400(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(5) . ?
C37 C40 1.531(6) . ?
C38 C39 1.390(5) . ?
C38 H38 0.9500 . ?
C39 C44 1.509(5) . ?
C40 C42 1.508(6) . ?
C40 C41 1.524(6) . ?
C40 C43 1.525(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.520(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O5 1.377(4) . ?
C45 C50 1.396(5) . ?
C45 C46 1.412(5) . ?
C46 C47 1.381(5) . ?
C47 C48 1.402(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.384(5) . ?
C48 C51 1.538(5) . ?
C49 C50 1.400(5) . ?
C49 H49 0.9500 . ?
C50 C55 1.523(5) . ?
C51 C53 1.532(6) . ?
C51 C52 1.538(6) . ?
C51 C54 1.547(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.522(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O6 1.349(4) . ?
C56 C57 1.392(5) . ?
C56 C61 1.398(5) . ?
C57 C58 1.379(5) . ?
C58 C59 1.391(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.406(5) . ?
C59 C62 1.529(5) . ?
C60 C61 1.385(6) . ?
C60 H60 0.9500 . ?
C61 C66 1.521(5) . ?
C62 C63 1.534(5) . ?
C62 C65 1.535(6) . ?
C62 C64 1.541(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
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 C68 1.525(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 O7 1.376(5) . ?
C67 C72 1.391(6) . ?
C67 C68 1.401(6) . ?
C68 C69 1.397(6) . ?
C69 C70 1.392(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.390(6) . ?
C70 C73 1.541(6) . ?
C71 C72 1.397(6) . ?
C71 H71 0.9500 . ?
C72 C77 1.519(6) . ?
C73 C74 1.526(6) . ?
C73 C75 1.530(6) . ?
C73 C76 1.534(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.520(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 O8 1.371(5) . ?
C78 C83 1.386(5) . ?
C78 C79 1.396(5) . ?
C79 C80 1.394(6) . ?
C80 C81 1.390(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.393(6) . ?
C81 C84 1.526(6) . ?
C82 C83 1.387(6) . ?
C82 H82 0.9500 . ?
C83 C88 1.505(5) . ?
C84 C87 1.522(7) . ?
C84 C85 1.531(7) . ?
C84 C86 1.535(7) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 O9 1.433(5) . ?
C89 C90 1.503(7) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 O10 1.400(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 O11 1.432(5) . ?
C91 C92 1.514(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 O12 1.411(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
O1 W1 1.908(3) . ?
O2 W1 1.864(3) . ?
O3 W1 1.954(3) . ?
O4 W1 1.861(3) . ?
O5 W2 1.883(2) . ?
O6 W2 1.883(3) . ?
O7 W2 1.966(3) . ?
O8 W2 1.862(3) . ?
O9 W1 1.885(3) . ?
O10 W1 1.913(3) . ?
O11 W2 1.890(3) . ?
O12 W2 1.906(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 122.5(3) . . ?
O1 C1 C2 116.1(4) . . ?
C6 C1 C2 121.3(4) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C88 123.8(4) . . ?
C1 C2 C88 117.5(3) . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.4(4) . . ?
C5 C4 C7 121.9(4) . . ?
C3 C4 C7 120.7(4) . . ?
C4 C5 C6 122.7(4) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 117.7(4) . . ?
C1 C6 C11 123.5(4) . . ?
C5 C6 C11 118.5(4) . . ?
C8 C7 C10 109.7(5) . . ?
C8 C7 C9 107.7(4) . . ?
C10 C7 C9 108.7(4) . . ?
C8 C7 C4 107.3(4) . . ?
C10 C7 C4 110.7(4) . . ?
C9 C7 C4 112.7(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 118.0(3) . . ?
C13 C11 H11A 107.8 . . ?
C6 C11 H11A 107.8 . . ?
C13 C11 H11B 107.8 . . ?
C6 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
O2 C12 C17 119.3(4) . . ?
O2 C12 C13 117.7(3) . . ?
C17 C12 C13 122.9(4) . . ?
C14 C13 C12 117.6(4) . . ?
C14 C13 C11 123.5(3) . . ?
C12 C13 C11 118.8(4) . . ?
C13 C14 C15 122.4(4) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 117.3(4) . . ?
C16 C15 C18 123.1(3) . . ?
C14 C15 C18 119.6(4) . . ?
C17 C16 C15 122.4(4) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C12 C17 C16 117.3(4) . . ?
C12 C17 C22 120.2(4) . . ?
C16 C17 C22 122.5(3) . . ?
C20 C18 C15 109.6(4) . . ?
C20 C18 C21 110.1(4) . . ?
C15 C18 C21 109.5(4) . . ?
C20 C18 C19 108.3(4) . . ?
C15 C18 C19 112.7(3) . . ?
C21 C18 C19 106.6(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 115.8(3) . . ?
C17 C22 H22A 108.3 . . ?
C24 C22 H22A 108.3 . . ?
C17 C22 H22B 108.3 . . ?
C24 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
O3 C23 C24 120.0(4) . . ?
O3 C23 C28 118.2(4) . . ?
C24 C23 C28 121.8(4) . . ?
C23 C24 C25 117.7(4) . . ?
C23 C24 C22 121.4(4) . . ?
C25 C24 C22 120.9(4) . . ?
C26 C25 C24 122.8(4) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C27 C26 C25 116.9(4) . . ?
C27 C26 C29 120.7(4) . . ?
C25 C26 C29 122.3(4) . . ?
C26 C27 C28 122.7(4) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C23 C28 C27 118.0(4) . . ?
C23 C28 C33 120.0(4) . . ?
C27 C28 C33 122.0(4) . . ?
C30 C29 C31 110.2(5) . . ?
C30 C29 C32 108.7(5) . . ?
C31 C29 C32 106.7(5) . . ?
C30 C29 C26 109.1(4) . . ?
C31 C29 C26 110.3(4) . . ?
C32 C29 C26 111.8(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 118.4(3) . . ?
C35 C33 H33A 107.7 . . ?
C28 C33 H33A 107.7 . . ?
C35 C33 H33B 107.7 . . ?
C28 C33 H33B 107.7 . . ?
H33A C33 H33B 107.1 . . ?
O4 C34 C39 118.3(3) . . ?
O4 C34 C35 119.6(3) . . ?
C39 C34 C35 122.1(4) . . ?
C36 C35 C34 117.4(4) . . ?
C36 C35 C33 119.8(4) . . ?
C34 C35 C33 122.4(4) . . ?
C35 C36 C37 123.0(4) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 H36 118.5 . . ?
C38 C37 C36 116.7(4) . . ?
C38 C37 C40 123.2(4) . . ?
C36 C37 C40 119.6(4) . . ?
C39 C38 C37 122.9(4) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C38 C39 C34 117.8(4) . . ?
C38 C39 C44 121.0(3) . . ?
C34 C39 C44 120.9(3) . . ?
C42 C40 C41 109.2(4) . . ?
C42 C40 C43 106.6(4) . . ?
C41 C40 C43 110.0(4) . . ?
C42 C40 C37 111.7(3) . . ?
C41 C40 C37 107.6(4) . . ?
C43 C40 C37 111.7(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C46 118.4(3) . . ?
C39 C44 H44A 107.7 . . ?
C46 C44 H44A 107.7 . . ?
C39 C44 H44B 107.7 . . ?
C46 C44 H44B 107.7 . . ?
H44A C44 H44B 107.1 . . ?
O5 C45 C50 122.0(3) . . ?
O5 C45 C46 116.2(4) . . ?
C50 C45 C46 121.6(4) . . ?
C47 C46 C45 118.1(4) . . ?
C47 C46 C44 124.4(3) . . ?
C45 C46 C44 117.3(3) . . ?
C46 C47 C48 122.7(4) . . ?
C46 C47 H47 118.7 . . ?
C48 C47 H47 118.7 . . ?
C49 C48 C47 116.8(4) . . ?
C49 C48 C51 122.5(4) . . ?
C47 C48 C51 120.6(4) . . ?
C48 C49 C50 123.7(4) . . ?
C48 C49 H49 118.2 . . ?
C50 C49 H49 118.2 . . ?
C45 C50 C49 117.0(4) . . ?
C45 C50 C55 124.0(4) . . ?
C49 C50 C55 118.3(4) . . ?
C53 C51 C48 111.2(3) . . ?
C53 C51 C52 108.8(4) . . ?
C48 C51 C52 109.6(3) . . ?
C53 C51 C54 107.3(4) . . ?
C48 C51 C54 110.1(4) . . ?
C52 C51 C54 109.8(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C50 118.3(3) . . ?
C57 C55 H55A 107.7 . . ?
C50 C55 H55A 107.7 . . ?
C57 C55 H55B 107.7 . . ?
C50 C55 H55B 107.7 . . ?
H55A C55 H55B 107.1 . . ?
O6 C56 C57 118.2(3) . . ?
O6 C56 C61 119.8(4) . . ?
C57 C56 C61 122.0(4) . . ?
C58 C57 C56 118.1(4) . . ?
C58 C57 C55 123.0(4) . . ?
C56 C57 C55 118.9(4) . . ?
C57 C58 C59 122.9(4) . . ?
C57 C58 H58 118.6 . . ?
C59 C58 H58 118.6 . . ?
C58 C59 C60 116.9(4) . . ?
C58 C59 C62 122.0(4) . . ?
C60 C59 C62 121.0(3) . . ?
C61 C60 C59 122.5(4) . . ?
C61 C60 H60 118.7 . . ?
C59 C60 H60 118.7 . . ?
C60 C61 C56 117.6(4) . . ?
C60 C61 C66 122.1(4) . . ?
C56 C61 C66 120.2(4) . . ?
C59 C62 C63 111.7(3) . . ?
C59 C62 C65 109.8(3) . . ?
C63 C62 C65 108.3(4) . . ?
C59 C62 C64 111.4(3) . . ?
C63 C62 C64 107.1(3) . . ?
C65 C62 C64 108.4(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 C68 116.8(3) . . ?
C61 C66 H66A 108.1 . . ?
C68 C66 H66A 108.1 . . ?
C61 C66 H66B 108.1 . . ?
C68 C66 H66B 108.1 . . ?
H66A C66 H66B 107.3 . . ?
O7 C67 C72 118.5(4) . . ?
O7 C67 C68 120.5(4) . . ?
C72 C67 C68 121.0(4) . . ?
C69 C68 C67 117.7(4) . . ?
C69 C68 C66 121.6(4) . . ?
C67 C68 C66 120.7(4) . . ?
C70 C69 C68 123.0(4) . . ?
C70 C69 H69 118.5 . . ?
C68 C69 H69 118.5 . . ?
C71 C70 C69 117.2(4) . . ?
C71 C70 C73 119.6(4) . . ?
C69 C70 C73 123.2(4) . . ?
C70 C71 C72 122.1(4) . . ?
C70 C71 H71 119.0 . . ?
C72 C71 H71 119.0 . . ?
C67 C72 C71 118.9(4) . . ?
C67 C72 C77 121.6(4) . . ?
C71 C72 C77 119.5(4) . . ?
C74 C73 C75 107.8(4) . . ?
C74 C73 C76 109.7(4) . . ?
C75 C73 C76 107.2(4) . . ?
C74 C73 C70 110.7(4) . . ?
C75 C73 C70 112.4(4) . . ?
C76 C73 C70 108.9(4) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 C79 113.3(3) . . ?
C72 C77 H77A 108.9 . . ?
C79 C77 H77A 108.9 . . ?
C72 C77 H77B 108.9 . . ?
C79 C77 H77B 108.9 . . ?
H77A C77 H77B 107.7 . . ?
O8 C78 C83 117.9(3) . . ?
O8 C78 C79 119.8(4) . . ?
C83 C78 C79 122.3(4) . . ?
C80 C79 C78 117.1(4) . . ?
C80 C79 C77 121.4(4) . . ?
C78 C79 C77 121.5(4) . . ?
C81 C80 C79 123.0(4) . . ?
C81 C80 H80 118.5 . . ?
C79 C80 H80 118.5 . . ?
C80 C81 C82 117.1(4) . . ?
C80 C81 C84 120.0(4) . . ?
C82 C81 C84 123.0(4) . . ?
C83 C82 C81 122.6(4) . . ?
C83 C82 H82 118.7 . . ?
C81 C82 H82 118.7 . . ?
C78 C83 C82 118.0(4) . . ?
C78 C83 C88 120.6(4) . . ?
C82 C83 C88 121.5(4) . . ?
C87 C84 C81 112.6(4) . . ?
C87 C84 C85 108.2(5) . . ?
C81 C84 C85 109.7(4) . . ?
C87 C84 C86 107.5(5) . . ?
C81 C84 C86 108.6(4) . . ?
C85 C84 C86 110.2(5) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C83 C88 C2 116.6(3) . . ?
C83 C88 H88A 108.1 . . ?
C2 C88 H88A 108.1 . . ?
C83 C88 H88B 108.1 . . ?
C2 C88 H88B 108.1 . . ?
H88A C88 H88B 107.3 . . ?
O9 C89 C90 106.3(4) . . ?
O9 C89 H89A 110.5 . . ?
C90 C89 H89A 110.5 . . ?
O9 C89 H89B 110.5 . . ?
C90 C89 H89B 110.5 . . ?
H89A C89 H89B 108.7 . . ?
O10 C90 C89 109.2(4) . . ?
O10 C90 H90A 109.8 . . ?
C89 C90 H90A 109.8 . . ?
O10 C90 H90B 109.8 . . ?
C89 C90 H90B 109.8 . . ?
H90A C90 H90B 108.3 . . ?
O11 C91 C92 107.2(4) . . ?
O11 C91 H91A 110.3 . . ?
C92 C91 H91A 110.3 . . ?
O11 C91 H91B 110.3 . . ?
C92 C91 H91B 110.3 . . ?
H91A C91 H91B 108.5 . . ?
O12 C92 C91 105.4(4) . . ?
O12 C92 H92A 110.7 . . ?
C91 C92 H92A 110.7 . . ?
O12 C92 H92B 110.7 . . ?
C91 C92 H92B 110.7 . . ?
H92A C92 H92B 108.8 . . ?
C1 O1 W1 134.5(2) . . ?
C12 O2 W1 150.7(3) . . ?
C23 O3 W1 121.1(2) . . ?
C34 O4 W1 158.6(3) . . ?
C45 O5 W2 148.8(3) . . ?
C56 O6 W2 137.4(2) . . ?
C67 O7 W2 120.6(2) . . ?
C78 O8 W2 170.1(3) . . ?
C89 O9 W1 119.4(3) . . ?
C90 O10 W1 119.4(3) . . ?
C91 O11 W2 119.5(3) . . ?
C92 O12 W2 118.8(3) . . ?
O4 W1 O2 101.06(12) . . ?
O4 W1 O9 91.29(12) . . ?
O2 W1 O9 166.25(12) . . ?
O4 W1 O1 90.32(11) . . ?
O2 W1 O1 87.64(11) . . ?
O9 W1 O1 98.42(11) . . ?
O4 W1 O10 170.89(12) . . ?
O2 W1 O10 87.97(12) . . ?
O9 W1 O10 79.61(12) . . ?
O1 W1 O10 91.28(11) . . ?
O4 W1 O3 90.65(11) . . ?
O2 W1 O3 84.28(11) . . ?
O9 W1 O3 89.61(11) . . ?
O1 W1 O3 171.89(11) . . ?
O10 W1 O3 89.04(11) . . ?
O8 W2 O6 98.14(12) . . ?
O8 W2 O5 91.26(12) . . ?
O6 W2 O5 88.75(11) . . ?
O8 W2 O11 96.34(13) . . ?
O6 W2 O11 164.40(13) . . ?
O5 W2 O11 96.69(12) . . ?
O8 W2 O12 175.04(12) . . ?
O6 W2 O12 85.96(12) . . ?
O5 W2 O12 91.61(12) . . ?
O11 W2 O12 79.31(13) . . ?
O8 W2 O7 89.24(12) . . ?
O6 W2 O7 85.23(11) . . ?
O5 W2 O7 173.98(11) . . ?
O11 W2 O7 89.22(12) . . ?
O12 W2 O7 88.33(12) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.329
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.118
_database_code_depnum_ccdc_archive 'CCDC 989343'
#######################################################################
#
#                 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_luo-5-yellow

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C72 H92 O14 W2, 0.83(C7 H8), C2 N
;

_chemical_formula_sum            'C79.75 H98.75 N O14 W2'
_chemical_formula_weight         1663.05


_vrf_PLAT220_luo-5-yellow        
;
RESPONSE: The data were collected at 293K. There is 
considerable thermal motion of the tertiary butyl groups
around the outside of the molecule. The core is well 
determined by the tBu groups show a tendency to rock. 
This generates several alerts. 
;

_vrf_PLAT230_luo-5-yellow        
;
RESPONSE: The data were collected at 293K. There is 
considerable thermal motion of the tertiary butyl groups
around the outside of the molecule. The core is well 
determined by the tBu groups show a tendency to rock. 
This generates several alerts. 
;

_vrf_PLAT242_luo-5-yellow        
;
RESPONSE: The data were collected at 293K. There is 
considerable thermal motion of the tertiary butyl groups
around the outside of the molecule. The core is well 
determined by the tBu groups show a tendency to rock. 
This generates several alerts. 
;


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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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                   19.7129(9)
_cell_length_b                   13.6419(7)
_cell_length_c                   31.4289(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.805(5)
_cell_angle_gamma                90.00
_cell_volume                     8171.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4977
_cell_measurement_theta_min      2.9122

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3377
_exptl_absorpt_coefficient_mu    2.871
_exptl_absorpt_correction_T_min  0.4796
_exptl_absorpt_correction_T_max  0.5975

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

Tmax = 1. Tmin = 0.87393
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46158
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         28.56
_reflns_number_total             18607
_reflns_number_gt                12892
_reflns_threshold_expression     >2sigma(I)


_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;

_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0566P)²+8.9798P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18607
_refine_ls_number_parameters     814
_refine_ls_number_restraints     977
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1246
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.501193(14) 0.48571(2) 0.205766(9) 0.04475(9) Uani 1 1 d U . .
O7 O 0.4860(3) 0.3723(3) 0.18349(16) 0.0624(13) Uani 1 1 d U . .
O71 O 0.5913(3) 0.4723(4) 0.24459(18) 0.0701(15) Uani 1 1 d U . .
C71 C 0.6500(5) 0.4918(8) 0.2288(4) 0.100(3) Uani 1 1 d U . .
H71A H 0.6693 0.4311 0.2210 0.120 Uiso 1 1 calc R . .
H71B H 0.6858 0.5242 0.2514 0.120 Uiso 1 1 calc R . .
C72 C 0.6295(4) 0.5528(8) 0.1915(4) 0.099(3) Uani 1 1 d U . .
H72A H 0.6565 0.5361 0.1707 0.119 Uiso 1 1 calc R . .
H72B H 0.6395 0.6206 0.2002 0.119 Uiso 1 1 calc R . .
O72 O 0.5572(2) 0.5425(4) 0.17100(16) 0.0630(13) Uani 1 1 d U . .
W2 W 0.022672(13) 0.36111(2) 0.213666(8) 0.04573(9) Uani 1 1 d . . .
O8 O 0.0443(2) 0.2460(3) 0.20084(16) 0.0616(13) Uani 1 1 d . . .
O81 O -0.0310(2) 0.3343(4) 0.25481(15) 0.0611(13) Uani 1 1 d U . .
C81 C -0.1034(4) 0.3594(7) 0.2432(3) 0.077(2) Uani 1 1 d U . .
H81A H -0.1099 0.4259 0.2523 0.093 Uiso 1 1 calc R . .
H81B H -0.1296 0.3151 0.2572 0.093 Uiso 1 1 calc R . .
C82 C -0.1274(4) 0.3505(7) 0.1943(3) 0.080(2) Uani 1 1 d U . .
H82A H -0.1415 0.2836 0.1859 0.096 Uiso 1 1 calc R . .
H82B H -0.1671 0.3935 0.1827 0.096 Uiso 1 1 calc R . .
O82 O -0.0695(2) 0.3780(4) 0.17788(15) 0.0649(14) Uani 1 1 d U . .
C1 C 0.4100(3) 0.6379(5) 0.1463(2) 0.0421(14) Uani 1 1 d U . .
O1 O 0.4214(2) 0.5480(3) 0.16653(14) 0.0470(10) Uani 1 1 d U . .
C2 C 0.3813(3) 0.6415(5) 0.1011(2) 0.0420(14) Uani 1 1 d U . .
C3 C 0.3684(3) 0.7343(5) 0.0824(2) 0.0498(16) Uani 1 1 d U . .
H3 H 0.3488 0.7385 0.0522 0.060 Uiso 1 1 calc R . .
C4 C 0.3829(3) 0.8206(5) 0.1060(2) 0.0450(15) Uani 1 1 d U . .
C5 C 0.4109(3) 0.8120(5) 0.1507(2) 0.0483(16) Uani 1 1 d U . .
H5 H 0.4212 0.8689 0.1674 0.058 Uiso 1 1 calc R . .
C6 C 0.4242(3) 0.7230(5) 0.1716(2) 0.0432(14) Uani 1 1 d U . .
C7 C 0.3705(4) 0.9207(6) 0.0834(2) 0.063(2) Uani 1 1 d U . .
C8 C 0.3066(5) 0.9229(7) 0.0450(3) 0.109(3) Uani 1 1 d U . .
H8A H 0.3113 0.8742 0.0239 0.164 Uiso 1 1 calc R . .
H8B H 0.3023 0.9865 0.0315 0.164 Uiso 1 1 calc R . .
H8C H 0.2656 0.9094 0.0551 0.164 Uiso 1 1 calc R . .
C9 C 0.4328(6) 0.9516(9) 0.0682(4) 0.143(5) Uani 1 1 d U . .
H9A H 0.4426 0.9034 0.0483 0.214 Uiso 1 1 calc R . .
H9B H 0.4727 0.9578 0.0931 0.214 Uiso 1 1 calc R . .
H9C H 0.4235 1.0136 0.0534 0.214 Uiso 1 1 calc R . .
C10 C 0.3596(7) 1.0012(8) 0.1135(4) 0.136(4) Uani 1 1 d U . .
H10A H 0.3991 1.0041 0.1387 0.204 Uiso 1 1 calc R . .
H10B H 0.3178 0.9884 0.1229 0.204 Uiso 1 1 calc R . .
H10C H 0.3549 1.0626 0.0981 0.204 Uiso 1 1 calc R . .
C11 C 0.4469(3) 0.7159(5) 0.2203(2) 0.0483(16) Uani 1 1 d U . .
H11A H 0.4602 0.7804 0.2326 0.058 Uiso 1 1 calc R . .
H11B H 0.4080 0.6929 0.2313 0.058 Uiso 1 1 calc R . .
O11 O 0.5063(2) 0.6489(3) 0.23452(13) 0.0414(10) Uani 1 1 d U . .
C12 C 0.5303(3) 0.6491(5) 0.2826(2) 0.0483(16) Uani 1 1 d U . .
H12A H 0.5392 0.7161 0.2928 0.058 Uiso 1 1 calc R . .
H12B H 0.5742 0.6133 0.2916 0.058 Uiso 1 1 calc R . .
C13 C 0.4508(3) 0.5115(5) 0.2907(2) 0.0417(14) Uani 1 1 d U . .
O2 O 0.4634(2) 0.4661(3) 0.25481(14) 0.0474(11) Uani 1 1 d U . .
C14 C 0.4781(3) 0.6040(5) 0.3036(2) 0.0461(15) Uani 1 1 d U . .
C15 C 0.4567(4) 0.6523(5) 0.3367(2) 0.0530(17) Uani 1 1 d U . .
H15 H 0.4735 0.7152 0.3445 0.064 Uiso 1 1 calc R . .
C16 C 0.4117(4) 0.6107(6) 0.3582(2) 0.0570(18) Uani 1 1 d U . .
C17 C 0.3897(4) 0.5150(5) 0.3472(2) 0.0561(18) Uani 1 1 d U . .
H17 H 0.3610 0.4846 0.3625 0.067 Uiso 1 1 calc R . .
C18 C 0.4094(3) 0.4629(5) 0.3138(2) 0.0454(15) Uani 1 1 d U . .
C19 C 0.3841(6) 0.6677(8) 0.3921(3) 0.088(3) Uani 1 1 d U . .
C20 C 0.3080(8) 0.6849(13) 0.3767(5) 0.198(7) Uani 1 1 d U . .
H20A H 0.2843 0.6234 0.3691 0.296 Uiso 1 1 calc R . .
H20B H 0.2985 0.7267 0.3513 0.296 Uiso 1 1 calc R . .
H20C H 0.2916 0.7157 0.3997 0.296 Uiso 1 1 calc R . .
C21 C 0.3857(9) 0.6070(13) 0.4320(5) 0.203(7) Uani 1 1 d U . .
H21A H 0.3623 0.5459 0.4231 0.305 Uiso 1 1 calc R . .
H21B H 0.3623 0.6415 0.4507 0.305 Uiso 1 1 calc R . .
H21C H 0.4335 0.5948 0.4476 0.305 Uiso 1 1 calc R . .
C22 C 0.4205(9) 0.7564(14) 0.4068(6) 0.231(8) Uani 1 1 d U . .
H22A H 0.4203 0.7973 0.3819 0.346 Uiso 1 1 calc R . .
H22B H 0.4680 0.7418 0.4223 0.346 Uiso 1 1 calc R . .
H22C H 0.3976 0.7900 0.4261 0.346 Uiso 1 1 calc R . .
C23 C 0.3881(3) 0.3578(4) 0.3025(2) 0.0452(15) Uani 1 1 d U . .
H23A H 0.3579 0.3558 0.2729 0.054 Uiso 1 1 calc R . .
H23B H 0.4299 0.3202 0.3026 0.054 Uiso 1 1 calc R . .
C24 C 0.2779(3) 0.3065(5) 0.3226(2) 0.0444(15) Uani 1 1 d U . .
O3 O 0.2442(2) 0.3465(4) 0.28243(15) 0.0630(14) Uani 1 1 d U . .
H3A H 0.2016 0.3421 0.2789 0.094 Uiso 1 1 calc R . .
C25 C 0.3507(3) 0.3090(5) 0.3330(2) 0.0458(15) Uani 1 1 d U . .
C26 C 0.3875(3) 0.2686(5) 0.3723(2) 0.0513(16) Uani 1 1 d U . .
H26 H 0.4363 0.2694 0.3790 0.062 Uiso 1 1 calc R . .
C27 C 0.3553(3) 0.2266(6) 0.4023(2) 0.0555(18) Uani 1 1 d U . .
C28 C 0.2816(3) 0.2263(5) 0.3903(2) 0.0531(17) Uani 1 1 d U . .
H28 H 0.2580 0.1987 0.4095 0.064 Uiso 1 1 calc R . .
C29 C 0.2428(3) 0.2654(5) 0.3510(2) 0.0470(15) Uani 1 1 d U . .
C30 C 0.3961(4) 0.1827(9) 0.4450(3) 0.087(3) Uani 1 1 d U . .
C31 C 0.3810(9) 0.0674(13) 0.4436(6) 0.218(7) Uani 1 1 d U . .
H31A H 0.3962 0.0385 0.4198 0.327 Uiso 1 1 calc R . .
H31B H 0.3316 0.0564 0.4393 0.327 Uiso 1 1 calc R . .
H31C H 0.4061 0.0382 0.4709 0.327 Uiso 1 1 calc R . .
C32 C 0.4712(5) 0.1812(10) 0.4516(4) 0.136(4) Uani 1 1 d U . .
H32A H 0.4823 0.1599 0.4251 0.204 Uiso 1 1 calc R . .
H32B H 0.4916 0.1368 0.4751 0.204 Uiso 1 1 calc R . .
H32C H 0.4896 0.2458 0.4591 0.204 Uiso 1 1 calc R . .
C33 C 0.3684(8) 0.1956(13) 0.4802(5) 0.190(6) Uani 1 1 d U . .
H33A H 0.3181 0.1925 0.4705 0.284 Uiso 1 1 calc R . .
H33B H 0.3824 0.2583 0.4933 0.284 Uiso 1 1 calc R . .
H33C H 0.3852 0.1448 0.5014 0.284 Uiso 1 1 calc R . .
C34 C 0.1629(3) 0.2654(5) 0.3409(2) 0.0544(17) Uani 1 1 d U . .
H34A H 0.1441 0.2391 0.3116 0.065 Uiso 1 1 calc R . .
H34B H 0.1486 0.2221 0.3615 0.065 Uiso 1 1 calc R . .
C35 C 0.1023(3) 0.4198(5) 0.3055(2) 0.0454(15) Uani 1 1 d U . .
O4 O 0.1003(2) 0.3808(3) 0.26517(14) 0.0500(11) Uani 1 1 d U . .
C36 C 0.1313(3) 0.3663(5) 0.3435(2) 0.0501(16) Uani 1 1 d U . .
C37 C 0.1332(3) 0.4108(6) 0.3832(2) 0.0611(19) Uani 1 1 d U . .
H37 H 0.1529 0.3758 0.4088 0.073 Uiso 1 1 calc R . .
C38 C 0.1081(4) 0.5027(6) 0.3877(2) 0.066(2) Uani 1 1 d U . .
C39 C 0.0808(4) 0.5548(6) 0.3486(2) 0.065(2) Uani 1 1 d U . .
H39 H 0.0637 0.6179 0.3500 0.077 Uiso 1 1 calc R . .
C40 C 0.0787(3) 0.5145(5) 0.3080(2) 0.0526(17) Uani 1 1 d U . .
C41 C 0.1109(5) 0.5510(8) 0.4319(3) 0.083(2) Uani 1 1 d U . .
C42 C 0.1304(7) 0.4813(10) 0.4689(4) 0.144(5) Uani 1 1 d U . .
H42A H 0.1319 0.5149 0.4959 0.217 Uiso 1 1 calc R . .
H42B H 0.1757 0.4541 0.4700 0.217 Uiso 1 1 calc R . .
H42C H 0.0963 0.4296 0.4647 0.217 Uiso 1 1 calc R . .
C43 C 0.0415(5) 0.6018(9) 0.4321(3) 0.118(4) Uani 1 1 d U . .
H43A H 0.0294 0.6475 0.4081 0.178 Uiso 1 1 calc R . .
H43B H 0.0465 0.6361 0.4594 0.178 Uiso 1 1 calc R . .
H43C H 0.0050 0.5535 0.4288 0.178 Uiso 1 1 calc R . .
C44 C 0.1667(6) 0.6294(9) 0.4414(4) 0.136(4) Uani 1 1 d U . .
H44A H 0.1563 0.6776 0.4184 0.204 Uiso 1 1 calc R . .
H44B H 0.2115 0.6003 0.4428 0.204 Uiso 1 1 calc R . .
H44C H 0.1677 0.6601 0.4691 0.204 Uiso 1 1 calc R . .
C45 C 0.0575(4) 0.5751(5) 0.2675(2) 0.0583(18) Uani 1 1 d U . .
H45A H 0.0396 0.6375 0.2746 0.070 Uiso 1 1 calc R . .
H45B H 0.0982 0.5878 0.2564 0.070 Uiso 1 1 calc R . .
O45 O 0.0046(2) 0.5269(3) 0.23415(14) 0.0479(11) Uani 1 1 d U . .
C46 C -0.0204(3) 0.5910(6) 0.1965(2) 0.0561(18) Uani 1 1 d U . .
H46A H -0.0320 0.6544 0.2067 0.067 Uiso 1 1 calc R . .
H46B H -0.0629 0.5636 0.1776 0.067 Uiso 1 1 calc R . .
C47 C 0.0669(3) 0.5250(5) 0.15824(19) 0.0403(14) Uani 1 1 d U . .
O5 O 0.0583(2) 0.4326(3) 0.17307(13) 0.0458(10) Uani 1 1 d U . .
C48 C 0.0325(3) 0.6048(5) 0.1705(2) 0.0451(15) Uani 1 1 d U . .
C49 C 0.0469(4) 0.6972(6) 0.1565(2) 0.0577(18) Uani 1 1 d U . .
H49 H 0.0251 0.7514 0.1651 0.069 Uiso 1 1 calc R . .
C50 C 0.0924(4) 0.7118(6) 0.1302(2) 0.0600(18) Uani 1 1 d U . .
C51 C 0.1226(4) 0.6286(5) 0.1169(2) 0.0542(17) Uani 1 1 d U . .
H51 H 0.1520 0.6364 0.0983 0.065 Uiso 1 1 calc R . .
C52 C 0.1107(3) 0.5346(5) 0.1304(2) 0.0442(15) Uani 1 1 d U . .
C53 C 0.1112(5) 0.8121(7) 0.1154(3) 0.089(3) Uani 1 1 d U . .
C54 C 0.0757(6) 0.8946(8) 0.1345(4) 0.114(4) Uani 1 1 d U . .
H54A H 0.0886 0.8902 0.1660 0.171 Uiso 1 1 calc R . .
H54B H 0.0257 0.8887 0.1238 0.171 Uiso 1 1 calc R . .
H54C H 0.0905 0.9567 0.1257 0.171 Uiso 1 1 calc R . .
C55 C 0.1931(7) 0.8282(10) 0.1354(5) 0.165(5) Uani 1 1 d U . .
H55A H 0.2037 0.8254 0.1670 0.248 Uiso 1 1 calc R . .
H55B H 0.2064 0.8911 0.1265 0.248 Uiso 1 1 calc R . .
H55C H 0.2187 0.7778 0.1249 0.248 Uiso 1 1 calc R . .
C56 C 0.0970(8) 0.8185(10) 0.0685(5) 0.169(5) Uani 1 1 d U . .
H56A H 0.1211 0.7666 0.0578 0.254 Uiso 1 1 calc R . .
H56B H 0.1130 0.8806 0.0605 0.254 Uiso 1 1 calc R . .
H56C H 0.0474 0.8125 0.0559 0.254 Uiso 1 1 calc R . .
C57 C 0.1432(3) 0.4447(5) 0.1146(2) 0.0515(16) Uani 1 1 d U . .
H57A H 0.1755 0.4141 0.1396 0.062 Uiso 1 1 calc R . .
H57B H 0.1064 0.3978 0.1024 0.062 Uiso 1 1 calc R . .
C58 C 0.2523(3) 0.4918(5) 0.0924(2) 0.0445(15) Uani 1 1 d U . .
O6 O 0.2858(2) 0.4828(4) 0.13620(14) 0.0603(13) Uani 1 1 d U . .
H6 H 0.3271 0.4983 0.1402 0.090 Uiso 1 1 calc R . .
C59 C 0.1817(3) 0.4683(5) 0.0804(2) 0.0444(15) Uani 1 1 d U . .
C60 C 0.1459(3) 0.4745(5) 0.0367(2) 0.0526(17) Uani 1 1 d U . .
H60 H 0.0986 0.4579 0.0287 0.063 Uiso 1 1 calc R . .
C61 C 0.1769(3) 0.5044(5) 0.0038(2) 0.0524(17) Uani 1 1 d U . .
C62 C 0.2481(3) 0.5291(5) 0.0174(2) 0.0470(15) Uani 1 1 d U . .
H62 H 0.2705 0.5507 -0.0035 0.056 Uiso 1 1 calc R . .
C63 C 0.2866(3) 0.5223(4) 0.06135(19) 0.0397(14) Uani 1 1 d U . .
C64 C 0.1347(4) 0.5098(7) -0.0432(3) 0.074(2) Uani 1 1 d U . .
C65 C 0.1082(6) 0.4040(9) -0.0593(4) 0.132(4) Uani 1 1 d U . .
H65A H 0.0808 0.3782 -0.0406 0.198 Uiso 1 1 calc R . .
H65B H 0.1478 0.3621 -0.0579 0.198 Uiso 1 1 calc R . .
H65C H 0.0799 0.4073 -0.0890 0.198 Uiso 1 1 calc R . .
C66 C 0.0713(5) 0.5755(9) -0.0479(3) 0.115(4) Uani 1 1 d U . .
H66A H 0.0436 0.5527 -0.0288 0.173 Uiso 1 1 calc R . .
H66B H 0.0435 0.5741 -0.0778 0.173 Uiso 1 1 calc R . .
H66C H 0.0865 0.6414 -0.0401 0.173 Uiso 1 1 calc R . .
C67 C 0.1761(5) 0.5453(9) -0.0737(3) 0.124(4) Uani 1 1 d U . .
H67A H 0.1465 0.5475 -0.1031 0.185 Uiso 1 1 calc R . .
H67B H 0.2146 0.5015 -0.0726 0.185 Uiso 1 1 calc R . .
H67C H 0.1938 0.6098 -0.0649 0.185 Uiso 1 1 calc R . .
C68 C 0.3643(3) 0.5490(5) 0.0740(2) 0.0454(15) Uani 1 1 d U . .
H68A H 0.3906 0.4951 0.0905 0.055 Uiso 1 1 calc R . .
H68B H 0.3799 0.5569 0.0473 0.055 Uiso 1 1 calc R . .
N91 N 0.2585(6) 0.7341(9) 0.2540(4) 0.152(3) Uiso 1 1 d DU A 1
C91 C 0.2552(7) 0.6498(11) 0.2443(5) 0.152(3) Uiso 1 1 d DU A 1
C92 C 0.2591(7) 0.5574(11) 0.2298(5) 0.152(3) Uiso 1 1 d DU A 1
C101 C 0.2407(9) 0.2157(10) 0.0969(4) 0.200(5) Uiso 0.829(12) 1 d PGU B 2
C102 C 0.2898(6) 0.2438(9) 0.1351(6) 0.200(5) Uiso 0.829(12) 1 d PGU B 2
H102 H 0.3325 0.2704 0.1335 0.240 Uiso 0.829(12) 1 calc PR B 2
C103 C 0.2750(7) 0.2322(10) 0.1758(5) 0.200(5) Uiso 0.829(12) 1 d PGU B 2
H103 H 0.3078 0.2510 0.2014 0.240 Uiso 0.829(12) 1 calc PR B 2
C104 C 0.2112(9) 0.1925(10) 0.1782(4) 0.200(5) Uiso 0.829(12) 1 d PGU B 2
H104 H 0.2013 0.1847 0.2054 0.240 Uiso 0.829(12) 1 calc PR B 2
C105 C 0.1621(6) 0.1644(9) 0.1400(6) 0.200(5) Uiso 0.829(12) 1 d PGU B 2
H105 H 0.1194 0.1378 0.1416 0.240 Uiso 0.829(12) 1 calc PR B 2
C106 C 0.1769(8) 0.1760(10) 0.0993(5) 0.200(5) Uiso 0.829(12) 1 d PGU B 2
H106 H 0.1440 0.1572 0.0737 0.240 Uiso 0.829(12) 1 calc PR B 2
C107 C 0.2447(11) 0.2326(17) 0.0570(8) 0.240(6) Uiso 0.829(12) 1 d PU B 2
H10D H 0.2041 0.2062 0.0365 0.360 Uiso 0.829(12) 1 calc PR B 2
H10E H 0.2862 0.2020 0.0524 0.360 Uiso 0.829(12) 1 calc PR B 2
H10F H 0.2470 0.3020 0.0525 0.360 Uiso 0.829(12) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O7 1.693(5) . ?
W1 O71 1.890(5) . ?
W1 O2 1.894(4) . ?
W1 O72 1.906(5) . ?
W1 O1 1.930(4) . ?
W1 O11 2.394(4) . ?
O71 C71 1.395(10) . ?
C71 C72 1.411(12) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 O72 1.412(9) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
W2 O8 1.702(5) . ?
W2 O5 1.879(4) . ?
W2 O82 1.890(4) . ?
W2 O81 1.905(5) . ?
W2 O4 1.941(4) . ?
W2 O45 2.403(4) . ?
O81 C81 1.420(8) . ?
C81 C82 1.494(11) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 O82 1.419(9) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C1 O1 1.373(7) . ?
C1 C2 1.387(8) . ?
C1 C6 1.395(8) . ?
C2 C3 1.391(9) . ?
C2 C68 1.512(8) . ?
C3 C4 1.381(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(8) . ?
C4 C7 1.529(9) . ?
C5 C6 1.373(8) . ?
C5 H5 0.9300 . ?
C6 C11 1.485(8) . ?
C7 C9 1.489(12) . ?
C7 C10 1.499(13) . ?
C7 C8 1.507(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O11 1.464(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O11 C12 1.463(7) . ?
C12 C14 1.490(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O2 1.365(7) . ?
C13 C14 1.390(8) . ?
C13 C18 1.391(9) . ?
C14 C15 1.385(9) . ?
C15 C16 1.369(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(10) . ?
C16 C19 1.527(11) . ?
C17 C18 1.402(9) . ?
C17 H17 0.9300 . ?
C18 C23 1.510(8) . ?
C19 C22 1.421(18) . ?
C19 C20 1.473(16) . ?
C19 C21 1.495(17) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.504(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O3 1.379(7) . ?
C24 C29 1.382(8) . ?
C24 C25 1.389(8) . ?
O3 H3A 0.8200 . ?
C25 C26 1.378(8) . ?
C26 C27 1.389(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.405(8) . ?
C27 C30 1.502(10) . ?
C28 C29 1.382(8) . ?
C28 H28 0.9300 . ?
C29 C34 1.524(8) . ?
C30 C33 1.363(16) . ?
C30 C32 1.440(11) . ?
C30 C31 1.599(18) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.523(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O4 1.366(7) . ?
C35 C40 1.382(9) . ?
C35 C36 1.390(8) . ?
C36 C37 1.380(9) . ?
C37 C38 1.369(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.402(10) . ?
C38 C41 1.528(11) . ?
C39 C40 1.381(9) . ?
C39 H39 0.9300 . ?
C40 C45 1.484(9) . ?
C41 C42 1.473(14) . ?
C41 C44 1.508(13) . ?
C41 C43 1.535(12) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 O45 1.435(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
O45 C46 1.451(7) . ?
C46 C48 1.492(9) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 O5 1.370(7) . ?
C47 C52 1.383(8) . ?
C47 C48 1.388(9) . ?
C48 C49 1.389(9) . ?
C49 C50 1.380(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.393(9) . ?
C50 C53 1.522(11) . ?
C51 C52 1.390(9) . ?
C51 H51 0.9300 . ?
C52 C57 1.525(9) . ?
C53 C56 1.430(15) . ?
C53 C54 1.526(13) . ?
C53 C55 1.591(15) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C59 1.498(8) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 O6 1.373(7) . ?
C58 C59 1.384(8) . ?
C58 C63 1.384(8) . ?
O6 H6 0.8200 . ?
C59 C60 1.380(8) . ?
C60 C61 1.389(9) . ?
C60 H60 0.9300 . ?
C61 C62 1.398(8) . ?
C61 C64 1.502(9) . ?
C62 C63 1.400(8) . ?
C62 H62 0.9300 . ?
C63 C68 1.526(8) . ?
C64 C67 1.488(12) . ?
C64 C66 1.516(11) . ?
C64 C65 1.573(13) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
N91 C91 1.187(13) . ?
C91 C92 1.349(13) . ?
C101 C107 1.30(2) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C102 H102 0.9300 . ?
C103 C104 1.3900 . ?
C103 H103 0.9300 . ?
C104 C105 1.3900 . ?
C104 H104 0.9300 . ?
C105 C106 1.3900 . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C107 H10D 0.9600 . ?
C107 H10E 0.9600 . ?
C107 H10F 0.9600 . ?

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
O7 W1 O71 102.5(2) . . ?
O7 W1 O2 98.2(2) . . ?
O71 W1 O2 87.8(2) . . ?
O7 W1 O72 101.7(2) . . ?
O71 W1 O72 79.8(2) . . ?
O2 W1 O72 158.4(2) . . ?
O7 W1 O1 96.2(2) . . ?
O71 W1 O1 159.0(2) . . ?
O2 W1 O1 99.01(18) . . ?
O72 W1 O1 87.2(2) . . ?
O7 W1 O11 172.46(19) . . ?
O71 W1 O11 84.51(19) . . ?
O2 W1 O11 79.15(16) . . ?
O72 W1 O11 82.17(18) . . ?
O1 W1 O11 77.35(15) . . ?
C71 O71 W1 118.7(6) . . ?
O71 C71 C72 108.7(7) . . ?
O71 C71 H71A 109.9 . . ?
C72 C71 H71A 109.9 . . ?
O71 C71 H71B 109.9 . . ?
C72 C71 H71B 109.9 . . ?
H71A C71 H71B 108.3 . . ?
C71 C72 O72 111.2(8) . . ?
C71 C72 H72A 109.4 . . ?
O72 C72 H72A 109.4 . . ?
C71 C72 H72B 109.4 . . ?
O72 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
C72 O72 W1 116.4(5) . . ?
O8 W2 O5 99.1(2) . . ?
O8 W2 O82 103.4(2) . . ?
O5 W2 O82 90.10(19) . . ?
O8 W2 O81 101.5(2) . . ?
O5 W2 O81 158.4(2) . . ?
O82 W2 O81 79.1(2) . . ?
O8 W2 O4 97.7(2) . . ?
O5 W2 O4 98.20(18) . . ?
O82 W2 O4 155.8(2) . . ?
O81 W2 O4 85.22(19) . . ?
O8 W2 O45 174.21(19) . . ?
O5 W2 O45 78.48(17) . . ?
O82 W2 O45 81.89(19) . . ?
O81 W2 O45 81.53(19) . . ?
O4 W2 O45 77.59(16) . . ?
C81 O81 W2 118.3(4) . . ?
O81 C81 C82 106.2(6) . . ?
O81 C81 H81A 110.5 . . ?
C82 C81 H81A 110.5 . . ?
O81 C81 H81B 110.5 . . ?
C82 C81 H81B 110.5 . . ?
H81A C81 H81B 108.7 . . ?
O82 C82 C81 106.2(6) . . ?
O82 C82 H82A 110.5 . . ?
C81 C82 H82A 110.5 . . ?
O82 C82 H82B 110.5 . . ?
C81 C82 H82B 110.5 . . ?
H82A C82 H82B 108.7 . . ?
C82 O82 W2 119.5(4) . . ?
O1 C1 C2 118.8(5) . . ?
O1 C1 C6 119.6(5) . . ?
C2 C1 C6 121.5(6) . . ?
C1 O1 W1 134.4(4) . . ?
C1 C2 C3 116.6(6) . . ?
C1 C2 C68 121.3(6) . . ?
C3 C2 C68 122.1(6) . . ?
C4 C3 C2 123.9(6) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C5 C4 C3 116.7(6) . . ?
C5 C4 C7 121.6(6) . . ?
C3 C4 C7 121.7(6) . . ?
C6 C5 C4 122.7(6) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C1 118.6(6) . . ?
C5 C6 C11 121.4(6) . . ?
C1 C6 C11 119.8(6) . . ?
C9 C7 C10 104.9(9) . . ?
C9 C7 C8 109.0(8) . . ?
C10 C7 C8 105.4(8) . . ?
C9 C7 C4 110.8(7) . . ?
C10 C7 C4 113.2(7) . . ?
C8 C7 C4 113.1(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 C6 111.3(5) . . ?
O11 C11 H11A 109.4 . . ?
C6 C11 H11A 109.4 . . ?
O11 C11 H11B 109.4 . . ?
C6 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 O11 C11 109.7(5) . . ?
C12 O11 W1 111.3(3) . . ?
C11 O11 W1 120.8(3) . . ?
O11 C12 C14 112.2(5) . . ?
O11 C12 H12A 109.2 . . ?
C14 C12 H12A 109.2 . . ?
O11 C12 H12B 109.2 . . ?
C14 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O2 C13 C14 120.9(6) . . ?
O2 C13 C18 118.0(5) . . ?
C14 C13 C18 121.1(6) . . ?
C13 O2 W1 143.2(4) . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 C12 120.9(6) . . ?
C13 C14 C12 120.4(6) . . ?
C16 C15 C14 122.3(6) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 117.8(7) . . ?
C15 C16 C19 121.7(7) . . ?
C17 C16 C19 120.5(7) . . ?
C16 C17 C18 122.2(7) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C17 117.4(6) . . ?
C13 C18 C23 119.7(6) . . ?
C17 C18 C23 122.9(6) . . ?
C22 C19 C20 111.0(12) . . ?
C22 C19 C21 107.4(12) . . ?
C20 C19 C21 99.5(11) . . ?
C22 C19 C16 114.8(11) . . ?
C20 C19 C16 111.5(9) . . ?
C21 C19 C16 111.6(10) . . ?
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 C18 115.0(5) . . ?
C25 C23 H23A 108.5 . . ?
C18 C23 H23A 108.5 . . ?
C25 C23 H23B 108.5 . . ?
C18 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
O3 C24 C29 123.2(5) . . ?
O3 C24 C25 115.6(5) . . ?
C29 C24 C25 121.1(5) . . ?
C24 O3 H3A 109.5 . . ?
C26 C25 C24 118.5(6) . . ?
C26 C25 C23 121.1(5) . . ?
C24 C25 C23 120.4(5) . . ?
C25 C26 C27 123.2(6) . . ?
C25 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
C26 C27 C28 116.1(6) . . ?
C26 C27 C30 122.6(6) . . ?
C28 C27 C30 121.4(6) . . ?
C29 C28 C27 122.5(6) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C24 C29 C28 118.6(6) . . ?
C24 C29 C34 121.8(5) . . ?
C28 C29 C34 119.5(6) . . ?
C33 C30 C32 119.6(10) . . ?
C33 C30 C27 116.0(9) . . ?
C32 C30 C27 115.5(8) . . ?
C33 C30 C31 92.2(11) . . ?
C32 C30 C31 99.6(10) . . ?
C27 C30 C31 108.3(9) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C29 113.8(5) . . ?
C36 C34 H34A 108.8 . . ?
C29 C34 H34A 108.8 . . ?
C36 C34 H34B 108.8 . . ?
C29 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
O4 C35 C40 118.9(6) . . ?
O4 C35 C36 120.1(6) . . ?
C40 C35 C36 120.9(6) . . ?
C35 O4 W2 131.2(4) . . ?
C37 C36 C35 117.2(7) . . ?
C37 C36 C34 121.9(6) . . ?
C35 C36 C34 120.8(6) . . ?
C38 C37 C36 124.6(7) . . ?
C38 C37 H37 117.7 . . ?
C36 C37 H37 117.7 . . ?
C37 C38 C39 116.3(7) . . ?
C37 C38 C41 123.9(7) . . ?
C39 C38 C41 119.8(8) . . ?
C40 C39 C38 121.5(8) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C35 119.5(6) . . ?
C39 C40 C45 120.4(7) . . ?
C35 C40 C45 119.9(6) . . ?
C42 C41 C44 105.7(9) . . ?
C42 C41 C38 112.4(9) . . ?
C44 C41 C38 109.9(8) . . ?
C42 C41 C43 110.0(9) . . ?
C44 C41 C43 106.6(9) . . ?
C38 C41 C43 111.9(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O45 C45 C40 111.3(6) . . ?
O45 C45 H45A 109.4 . . ?
C40 C45 H45A 109.4 . . ?
O45 C45 H45B 109.4 . . ?
C40 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 O45 C46 110.6(5) . . ?
C45 O45 W2 119.8(4) . . ?
C46 O45 W2 113.0(4) . . ?
O45 C46 C48 112.5(5) . . ?
O45 C46 H46A 109.1 . . ?
C48 C46 H46A 109.1 . . ?
O45 C46 H46B 109.1 . . ?
C48 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
O5 C47 C52 116.9(6) . . ?
O5 C47 C48 121.0(6) . . ?
C52 C47 C48 122.0(6) . . ?
C47 O5 W2 144.0(4) . . ?
C47 C48 C49 118.0(6) . . ?
C47 C48 C46 120.9(6) . . ?
C49 C48 C46 121.1(6) . . ?
C50 C49 C48 122.6(7) . . ?
C50 C49 H49 118.7 . . ?
C48 C49 H49 118.7 . . ?
C49 C50 C51 117.0(7) . . ?
C49 C50 C53 124.0(7) . . ?
C51 C50 C53 119.0(7) . . ?
C52 C51 C50 122.8(7) . . ?
C52 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?
C47 C52 C51 117.5(6) . . ?
C47 C52 C57 120.9(6) . . ?
C51 C52 C57 121.6(6) . . ?
C56 C53 C50 111.7(10) . . ?
C56 C53 C54 111.8(10) . . ?
C50 C53 C54 111.8(8) . . ?
C56 C53 C55 108.1(10) . . ?
C50 C53 C55 107.8(8) . . ?
C54 C53 C55 105.3(9) . . ?
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 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C57 C52 113.1(6) . . ?
C59 C57 H57A 109.0 . . ?
C52 C57 H57A 109.0 . . ?
C59 C57 H57B 109.0 . . ?
C52 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
O6 C58 C59 116.3(6) . . ?
O6 C58 C63 122.5(5) . . ?
C59 C58 C63 121.2(6) . . ?
C58 O6 H6 109.5 . . ?
C60 C59 C58 118.6(6) . . ?
C60 C59 C57 120.2(5) . . ?
C58 C59 C57 121.0(6) . . ?
C59 C60 C61 123.3(6) . . ?
C59 C60 H60 118.4 . . ?
C61 C60 H60 118.4 . . ?
C60 C61 C62 116.3(6) . . ?
C60 C61 C64 120.5(6) . . ?
C62 C61 C64 123.2(6) . . ?
C61 C62 C63 122.3(6) . . ?
C61 C62 H62 118.9 . . ?
C63 C62 H62 118.9 . . ?
C58 C63 C62 118.4(5) . . ?
C58 C63 C68 121.8(5) . . ?
C62 C63 C68 119.8(6) . . ?
C67 C64 C61 113.1(7) . . ?
C67 C64 C66 108.6(8) . . ?
C61 C64 C66 111.2(7) . . ?
C67 C64 C65 106.5(9) . . ?
C61 C64 C65 109.0(7) . . ?
C66 C64 C65 108.2(8) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C2 C68 C63 114.2(5) . . ?
C2 C68 H68A 108.7 . . ?
C63 C68 H68A 108.7 . . ?
C2 C68 H68B 108.7 . . ?
C63 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
N91 C91 C92 170.9(19) . . ?
C107 C101 C102 125.8(18) . . ?
C107 C101 C106 113.7(18) . . ?
C102 C101 C106 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C101 C107 H10D 109.5 . . ?
C101 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C101 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.893
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.112
_database_code_depnum_ccdc_archive 'CCDC 989344'
#######################################################################
#
#                 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_4

_vrf_PLAT213_4                   
;
RESPONSE: Significant thermal vibration is present among the 
solvent molecules as would be expected chemically. 
;
_vrf_PLAT041_4                   
;
RESPONSE: Here we have used Z=2 for the refinement and reporting.
This has no impact on the refinement, but the repeat unit is
simply half that of the total cell contents. 
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H128 O16 W2, 3.5(C2 H3 N)'
_chemical_formula_sum            'C103 H134.50 N3.50 O16 W2'
_chemical_formula_weight         2045.34

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   14.8901(11)
_cell_length_b                   17.5516(13)
_cell_length_c                   22.0164(16)
_cell_angle_alpha                112.0219(9)
_cell_angle_beta                 105.3910(10)
_cell_angle_gamma                93.0486(10)
_cell_volume                     5067.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10252
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.20

_exptl_crystal_description       tablet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2106
_exptl_absorpt_coefficient_mu    2.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'

_exptl_special_details           
; 
 ? 
;



_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6884
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker SMART APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        4
_diffrn_reflns_number            60220
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         30.00
_reflns_number_total             31223
_reflns_number_gt                20519
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0320P)²+20.4683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         31223
_refine_ls_number_parameters     1435
_refine_ls_number_restraints     1062
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1588
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.102
_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 0.39610(2) 0.759578(18) 0.841122(14) 0.03733(9) Uani 0.8339(8) 1 d PU A 1
W1X W 0.40087(10) 0.67975(8) 0.77070(7) 0.0362(4) Uani 0.1661(8) 1 d PU A 2
W2 W 0.21152(16) 1.07321(4) 0.82823(4) 0.0478(4) Uani 0.626(5) 1 d PU B 1
W2X W 0.2574(3) 1.06384(15) 0.84334(17) 0.0700(8) Uani 0.374(5) 1 d PU B 2
O1 O 0.3768(3) 0.6462(3) 0.8361(2) 0.0479(10) Uani 1 1 d . . .
O2 O 0.3281(3) 0.7934(3) 0.9061(2) 0.0550(12) Uani 1 1 d . . .
O3 O 0.1822(3) 0.9786(2) 0.8471(2) 0.0533(11) Uani 1 1 d . . .
O4 O 0.1435(4) 1.0167(3) 0.7415(3) 0.0613(14) Uani 1 1 d . . .
O5 O 0.3446(4) 0.8489(3) 0.5949(2) 0.0538(11) Uani 1 1 d . . .
H5 H 0.3632 0.8042 0.5762 0.081 Uiso 1 1 calc R . .
O6 O 0.3195(3) 0.6840(2) 0.5081(2) 0.0466(10) Uani 1 1 d . . .
H6 H 0.3255 0.6457 0.5223 0.070 Uiso 1 1 calc R . .
O7 O 0.3454(3) 0.5631(3) 0.5532(2) 0.0476(10) Uani 1 1 d . . .
H7 H 0.3626 0.5658 0.5936 0.071 Uiso 1 1 calc R . .
O8 O 0.3691(3) 0.5679(3) 0.6780(2) 0.0493(10) Uani 1 1 d D . .
H8 H 0.344(6) 0.599(5) 0.706(4) 0.074 Uiso 0.8339(8) 1 d PD . .
C1 C 0.3175(4) 0.6068(4) 0.8575(3) 0.0420(13) Uani 1 1 d . A .
C2 C 0.2451(4) 0.5422(4) 0.8093(3) 0.0422(13) Uani 1 1 d . . .
C3 C 0.1850(5) 0.5045(4) 0.8328(3) 0.0474(14) Uani 1 1 d . A .
H3 H 0.1352 0.4606 0.8001 0.057 Uiso 1 1 calc R . .
C4 C 0.1957(5) 0.5292(4) 0.9027(4) 0.0545(17) Uani 1 1 d . . .
C5 C 0.2708(5) 0.5916(5) 0.9485(3) 0.0546(17) Uani 1 1 d . A .
H5A H 0.2804 0.6081 0.9964 0.066 Uiso 1 1 calc R . .
C6 C 0.3329(4) 0.6315(4) 0.9283(3) 0.0453(14) Uani 1 1 d . . .
C7 C 0.1270(6) 0.4921(6) 0.9291(5) 0.077(2) Uani 1 1 d U A .
C8 C 0.0502(7) 0.4248(7) 0.8731(5) 0.104(3) Uani 1 1 d U . .
H8A H 0.0094 0.4033 0.8935 0.156 Uiso 1 1 calc R A .
H8B H 0.0783 0.3795 0.8469 0.156 Uiso 1 1 calc R . .
H8C H 0.0125 0.4476 0.8423 0.156 Uiso 1 1 calc R . .
C9 C 0.1772(7) 0.4556(6) 0.9779(5) 0.099(3) Uani 1 1 d U . .
H9A H 0.2281 0.4982 1.0155 0.148 Uiso 1 1 calc R A .
H9B H 0.2039 0.4082 0.9531 0.148 Uiso 1 1 calc R . .
H9C H 0.1322 0.4368 0.9969 0.148 Uiso 1 1 calc R . .
C10 C 0.0773(9) 0.5631(7) 0.9647(8) 0.149(5) Uani 1 1 d U . .
H10A H 0.1246 0.6086 1.0027 0.224 Uiso 1 1 calc R A .
H10B H 0.0328 0.5418 0.9828 0.224 Uiso 1 1 calc R . .
H10C H 0.0428 0.5840 0.9313 0.224 Uiso 1 1 calc R . .
C11 C 0.4094(5) 0.7022(4) 0.9825(3) 0.0519(16) Uani 1 1 d . A .
H11A H 0.4427 0.6848 1.0192 0.062 Uiso 1 1 calc R . .
H11B H 0.4561 0.7152 0.9615 0.062 Uiso 1 1 calc R . .
C12 C 0.3320(4) 0.8241(4) 0.9750(3) 0.0434(13) Uani 1 1 d . A .
C13 C 0.3690(4) 0.7792(4) 1.0137(3) 0.0421(13) Uani 1 1 d . . .
C14 C 0.3628(5) 0.8051(4) 1.0795(3) 0.0539(16) Uani 1 1 d . A .
H14 H 0.3860 0.7743 1.1060 0.065 Uiso 1 1 calc R . .
C15 C 0.3235(6) 0.8754(5) 1.1086(4) 0.067(2) Uani 1 1 d . . .
C16 C 0.2941(5) 0.9198(5) 1.0681(4) 0.064(2) Uani 1 1 d . A .
H16 H 0.2702 0.9695 1.0873 0.077 Uiso 1 1 calc R . .
C17 C 0.2979(4) 0.8955(4) 1.0022(4) 0.0508(15) Uani 1 1 d . . .
C18 C 0.3011(11) 0.8869(11) 1.1770(9) 0.086(4) Uani 0.642(14) 1 d PDU A 1
C19 C 0.3880(16) 0.8830(17) 1.2308(12) 0.137(8) Uani 0.642(14) 1 d PDU A 1
H19A H 0.4102 0.8301 1.2117 0.205 Uiso 0.642(14) 1 calc PR A 1
H19B H 0.3713 0.8868 1.2719 0.205 Uiso 0.642(14) 1 calc PR A 1
H19C H 0.4383 0.9295 1.2433 0.205 Uiso 0.642(14) 1 calc PR A 1
C20 C 0.2214(13) 0.8193(11) 1.1649(8) 0.131(8) Uani 0.642(14) 1 d PDU A 1
H20A H 0.2374 0.7642 1.1428 0.197 Uiso 0.642(14) 1 calc PR A 1
H20B H 0.1626 0.8248 1.1350 0.197 Uiso 0.642(14) 1 calc PR A 1
H20C H 0.2131 0.8255 1.2091 0.197 Uiso 0.642(14) 1 calc PR A 1
C21 C 0.270(2) 0.9705(12) 1.2079(12) 0.154(9) Uani 0.642(14) 1 d PDU A 1
H21A H 0.3201 1.0157 1.2168 0.231 Uiso 0.642(14) 1 calc PR A 1
H21B H 0.2590 0.9767 1.2513 0.231 Uiso 0.642(14) 1 calc PR A 1
H21C H 0.2120 0.9730 1.1757 0.231 Uiso 0.642(14) 1 calc PR A 1
C18X C 0.3242(19) 0.9170(14) 1.1803(12) 0.085(7) Uani 0.358(14) 1 d PDU A 2
C19X C 0.349(2) 0.857(2) 1.215(2) 0.091(9) Uani 0.358(14) 1 d PDU A 2
H19D H 0.3055 0.8039 1.1881 0.136 Uiso 0.358(14) 1 calc PR A 2
H19E H 0.3433 0.8812 1.2615 0.136 Uiso 0.358(14) 1 calc PR A 2
H19F H 0.4139 0.8479 1.2176 0.136 Uiso 0.358(14) 1 calc PR A 2
C20X C 0.224(2) 0.934(2) 1.1797(14) 0.111(10) Uani 0.358(14) 1 d PDU A 2
H20D H 0.1784 0.8821 1.1507 0.166 Uiso 0.358(14) 1 calc PR A 2
H20E H 0.2091 0.9760 1.1612 0.166 Uiso 0.358(14) 1 calc PR A 2
H20F H 0.2201 0.9540 1.2267 0.166 Uiso 0.358(14) 1 calc PR A 2
C21X C 0.392(2) 0.9992(15) 1.2255(12) 0.127(11) Uani 0.358(14) 1 d PDU A 2
H21D H 0.4572 0.9902 1.2280 0.190 Uiso 0.358(14) 1 calc PR A 2
H21E H 0.3859 1.0200 1.2719 0.190 Uiso 0.358(14) 1 calc PR A 2
H21F H 0.3770 1.0402 1.2057 0.190 Uiso 0.358(14) 1 calc PR A 2
C22 C 0.2598(5) 0.9423(4) 0.9575(4) 0.0596(18) Uani 1 1 d . A .
H22A H 0.2736 1.0027 0.9870 0.071 Uiso 1 1 calc R . .
H22B H 0.2940 0.9328 0.9231 0.071 Uiso 1 1 calc R . .
C23 C 0.1199(5) 0.9373(3) 0.8643(3) 0.0434(14) Uani 1 1 d . A .
C24 C 0.1555(4) 0.9175(4) 0.9202(3) 0.0471(14) Uani 1 1 d . . .
C25 C 0.0919(5) 0.8775(4) 0.9399(4) 0.0507(15) Uani 1 1 d . A .
H25 H 0.1154 0.8642 0.9786 0.061 Uiso 1 1 calc R . .
C26 C -0.0035(5) 0.8567(4) 0.9053(4) 0.0495(15) Uani 1 1 d . . .
C27 C -0.0353(5) 0.8756(4) 0.8480(3) 0.0461(14) Uani 1 1 d . A .
H27 H -0.1007 0.8605 0.8226 0.055 Uiso 1 1 calc R . .
C28 C 0.0249(5) 0.9155(4) 0.8267(3) 0.0450(14) Uani 1 1 d . . .
C29 C -0.0738(5) 0.8138(5) 0.9286(4) 0.0621(18) Uani 1 1 d DU A .
C30 C -0.1309(9) 0.7323(7) 0.8683(6) 0.088(4) Uani 0.744(13) 1 d PDU A 1
H30A H -0.1642 0.7446 0.8292 0.132 Uiso 0.744(13) 1 calc PR A 1
H30B H -0.1769 0.7069 0.8828 0.132 Uiso 0.744(13) 1 calc PR A 1
H30C H -0.0878 0.6935 0.8547 0.132 Uiso 0.744(13) 1 calc PR A 1
C31 C -0.0253(10) 0.7911(12) 0.9880(9) 0.119(6) Uani 0.744(13) 1 d PDU A 1
H31A H 0.0192 0.7538 0.9746 0.178 Uiso 0.744(13) 1 calc PR A 1
H31B H -0.0729 0.7629 0.9995 0.178 Uiso 0.744(13) 1 calc PR A 1
H31C H 0.0090 0.8419 1.0283 0.178 Uiso 0.744(13) 1 calc PR A 1
C32 C -0.1461(8) 0.8713(8) 0.9460(8) 0.086(4) Uani 0.744(13) 1 d PDU A 1
H32A H -0.1756 0.8846 0.9066 0.128 Uiso 0.744(13) 1 calc PR A 1
H32B H -0.1140 0.9229 0.9862 0.128 Uiso 0.744(13) 1 calc PR A 1
H32C H -0.1949 0.8430 0.9563 0.128 Uiso 0.744(13) 1 calc PR A 1
C30X C -0.035(2) 0.7397(16) 0.9402(19) 0.069(8) Uani 0.256(13) 1 d PDU A 2
H30D H -0.0409 0.6945 0.8956 0.104 Uiso 0.256(13) 1 calc PR A 2
H30E H -0.0699 0.7200 0.9647 0.104 Uiso 0.256(13) 1 calc PR A 2
H30F H 0.0324 0.7572 0.9677 0.104 Uiso 0.256(13) 1 calc PR A 2
C31X C -0.061(3) 0.8816(17) 1.0012(13) 0.102(11) Uani 0.256(13) 1 d PDU A 2
H31D H 0.0062 0.8988 1.0272 0.152 Uiso 0.256(13) 1 calc PR A 2
H31E H -0.0941 0.8589 1.0255 0.152 Uiso 0.256(13) 1 calc PR A 2
H31F H -0.0878 0.9299 0.9969 0.152 Uiso 0.256(13) 1 calc PR A 2
C32X C -0.1744(13) 0.786(2) 0.8839(15) 0.090(10) Uani 0.256(13) 1 d PDU A 2
H32D H -0.1788 0.7388 0.8412 0.135 Uiso 0.256(13) 1 calc PR A 2
H32E H -0.1974 0.8325 0.8729 0.135 Uiso 0.256(13) 1 calc PR A 2
H32F H -0.2131 0.7702 0.9082 0.135 Uiso 0.256(13) 1 calc PR A 2
C33 C -0.0106(5) 0.9347(4) 0.7639(4) 0.0542(17) Uani 1 1 d . A .
H33A H 0.0030 0.9959 0.7784 0.065 Uiso 1 1 calc R . .
H33B H -0.0801 0.9173 0.7453 0.065 Uiso 1 1 calc R . .
C34 C 0.1041(5) 0.9352(4) 0.6964(3) 0.0483(15) Uani 1 1 d . A .
C35 C 0.0320(5) 0.8929(4) 0.7061(3) 0.0472(15) Uani 1 1 d . . .
C36 C -0.0061(4) 0.8116(4) 0.6582(3) 0.0475(15) Uani 1 1 d . A .
H36 H -0.0553 0.7812 0.6642 0.057 Uiso 1 1 calc R . .
C37 C 0.0256(5) 0.7734(4) 0.6018(3) 0.0488(15) Uani 1 1 d . . .
C38 C 0.0975(4) 0.8199(4) 0.5942(3) 0.0450(14) Uani 1 1 d . A .
H38 H 0.1197 0.7949 0.5557 0.054 Uiso 1 1 calc R . .
C39 C 0.1380(4) 0.9007(3) 0.6402(3) 0.0413(13) Uani 1 1 d . . .
C40 C -0.0205(6) 0.6849(5) 0.5477(4) 0.0637(18) Uani 1 1 d DU A .
C41 C -0.0169(12) 0.6247(7) 0.5849(7) 0.089(4) Uani 0.698(12) 1 d PDU A 1
H41A H -0.0422 0.6479 0.6236 0.134 Uiso 0.698(12) 1 calc PR A 1
H41B H 0.0487 0.6180 0.6021 0.134 Uiso 0.698(12) 1 calc PR A 1
H41C H -0.0550 0.5702 0.5525 0.134 Uiso 0.698(12) 1 calc PR A 1
C42 C 0.0166(11) 0.6511(7) 0.4902(6) 0.084(4) Uani 0.698(12) 1 d PDU A 1
H42A H -0.0185 0.5949 0.4593 0.125 Uiso 0.698(12) 1 calc PR A 1
H42B H 0.0836 0.6483 0.5075 0.125 Uiso 0.698(12) 1 calc PR A 1
H42C H 0.0098 0.6871 0.4649 0.125 Uiso 0.698(12) 1 calc PR A 1
C43 C -0.1300(8) 0.6842(8) 0.5179(7) 0.093(4) Uani 0.698(12) 1 d PDU A 1
H43A H -0.1563 0.7074 0.5561 0.140 Uiso 0.698(12) 1 calc PR A 1
H43B H -0.1623 0.6268 0.4885 0.140 Uiso 0.698(12) 1 calc PR A 1
H43C H -0.1391 0.7180 0.4908 0.140 Uiso 0.698(12) 1 calc PR A 1
C41X C -0.0923(17) 0.6405(17) 0.5656(15) 0.073(8) Uani 0.302(12) 1 d PDU A 2
H41D H -0.1434 0.6729 0.5715 0.109 Uiso 0.302(12) 1 calc PR A 2
H41E H -0.0618 0.6347 0.6086 0.109 Uiso 0.302(12) 1 calc PR A 2
H41F H -0.1185 0.5851 0.5285 0.109 Uiso 0.302(12) 1 calc PR A 2
C42X C 0.0610(12) 0.6403(11) 0.5367(13) 0.060(6) Uani 0.302(12) 1 d PDU A 2
H42D H 0.0368 0.5831 0.5021 0.090 Uiso 0.302(12) 1 calc PR A 2
H42E H 0.0983 0.6390 0.5802 0.090 Uiso 0.302(12) 1 calc PR A 2
H42F H 0.1010 0.6696 0.5207 0.090 Uiso 0.302(12) 1 calc PR A 2
C43X C -0.0650(19) 0.6943(16) 0.4785(10) 0.072(7) Uani 0.302(12) 1 d PDU A 2
H43D H -0.1196 0.7228 0.4814 0.107 Uiso 0.302(12) 1 calc PR A 2
H43E H -0.0855 0.6390 0.4404 0.107 Uiso 0.302(12) 1 calc PR A 2
H43F H -0.0178 0.7271 0.4702 0.107 Uiso 0.302(12) 1 calc PR A 2
C44 C 0.2150(5) 0.9536(4) 0.6326(3) 0.0468(15) Uani 1 1 d . A .
H44A H 0.2012 1.0111 0.6451 0.056 Uiso 1 1 calc R . .
H44B H 0.2759 0.9562 0.6658 0.056 Uiso 1 1 calc R . .
C45 C 0.2922(4) 0.8721(4) 0.5448(3) 0.0425(13) Uani 1 1 d . A .
C46 C 0.2262(4) 0.9230(3) 0.5615(3) 0.0424(13) Uani 1 1 d . . .
C47 C 0.1720(4) 0.9469(3) 0.5122(3) 0.0422(13) Uani 1 1 d . A .
H47 H 0.1269 0.9816 0.5234 0.051 Uiso 1 1 calc R . .
C48 C 0.1818(4) 0.9215(4) 0.4465(3) 0.0435(14) Uani 1 1 d . . .
C49 C 0.2502(4) 0.8729(4) 0.4325(3) 0.0419(13) Uani 1 1 d . A .
H49 H 0.2583 0.8553 0.3882 0.050 Uiso 1 1 calc R . .
C50 C 0.3070(4) 0.8490(3) 0.4807(3) 0.0408(13) Uani 1 1 d . . .
C51 C 0.1192(5) 0.9513(4) 0.3943(3) 0.0554(16) Uani 1 1 d DU A .
C52 C 0.1394(11) 1.0451(6) 0.4222(7) 0.108(5) Uani 0.876(18) 1 d PDU A 1
H52A H 0.1298 1.0688 0.4676 0.163 Uiso 0.876(18) 1 calc PR A 1
H52B H 0.0966 1.0641 0.3907 0.163 Uiso 0.876(18) 1 calc PR A 1
H52C H 0.2050 1.0635 0.4266 0.163 Uiso 0.876(18) 1 calc PR A 1
C53 C 0.0152(6) 0.9262(6) 0.3859(5) 0.061(2) Uani 0.876(18) 1 d PDU A 1
H53A H -0.0009 0.8652 0.3671 0.092 Uiso 0.876(18) 1 calc PR A 1
H53B H -0.0247 0.9469 0.3544 0.092 Uiso 0.876(18) 1 calc PR A 1
H53C H 0.0044 0.9503 0.4308 0.092 Uiso 0.876(18) 1 calc PR A 1
C54 C 0.1332(11) 0.9119(11) 0.3243(6) 0.111(5) Uani 0.876(18) 1 d PDU A 1
H54A H 0.1207 0.8511 0.3078 0.166 Uiso 0.876(18) 1 calc PR A 1
H54B H 0.1985 0.9301 0.3278 0.166 Uiso 0.876(18) 1 calc PR A 1
H54C H 0.0896 0.9292 0.2918 0.166 Uiso 0.876(18) 1 calc PR A 1
C52X C 0.191(3) 1.020(3) 0.401(4) 0.083(16) Uani 0.124(18) 1 d PDU A 2
H52D H 0.2090 1.0644 0.4473 0.125 Uiso 0.124(18) 1 calc PR A 2
H52E H 0.1641 1.0434 0.3671 0.125 Uiso 0.124(18) 1 calc PR A 2
H52F H 0.2477 0.9978 0.3920 0.125 Uiso 0.124(18) 1 calc PR A 2
C53X C 0.032(3) 0.985(4) 0.408(3) 0.084(17) Uani 0.124(18) 1 d PDU A 2
H53D H -0.0186 0.9381 0.3946 0.126 Uiso 0.124(18) 1 calc PR A 2
H53E H 0.0112 1.0170 0.3801 0.126 Uiso 0.124(18) 1 calc PR A 2
H53F H 0.0462 1.0206 0.4565 0.126 Uiso 0.124(18) 1 calc PR A 2
C54X C 0.094(4) 0.884(3) 0.3218(15) 0.049(11) Uani 0.124(18) 1 d PDU A 2
H54D H 0.0457 0.8399 0.3156 0.074 Uiso 0.124(18) 1 calc PR A 2
H54E H 0.1510 0.8613 0.3145 0.074 Uiso 0.124(18) 1 calc PR A 2
H54F H 0.0705 0.9089 0.2886 0.074 Uiso 0.124(18) 1 calc PR A 2
C55 C 0.3838(4) 0.7986(4) 0.4623(3) 0.0444(14) Uani 1 1 d . A .
H55A H 0.4177 0.8241 0.4397 0.053 Uiso 1 1 calc R . .
H55B H 0.4301 0.8021 0.5053 0.053 Uiso 1 1 calc R . .
C56 C 0.3128(4) 0.6525(3) 0.4389(3) 0.0388(12) Uani 1 1 d . A .
C57 C 0.3469(4) 0.7081(4) 0.4155(3) 0.0422(13) Uani 1 1 d . . .
C58 C 0.3429(4) 0.6772(4) 0.3459(3) 0.0464(14) Uani 1 1 d . A .
H58 H 0.3667 0.7142 0.3293 0.056 Uiso 1 1 calc R . .
C59 C 0.3057(4) 0.5947(4) 0.3001(3) 0.0449(14) Uani 1 1 d . . .
C60 C 0.2692(4) 0.5429(4) 0.3256(3) 0.0452(14) Uani 1 1 d . A .
H60 H 0.2418 0.4867 0.2953 0.054 Uiso 1 1 calc R . .
C61 C 0.2716(4) 0.5705(4) 0.3944(3) 0.0404(13) Uani 1 1 d . . .
C62 C 0.3015(5) 0.5594(5) 0.2242(4) 0.0606(17) Uani 1 1 d U A .
C63 C 0.3565(7) 0.6198(6) 0.2067(4) 0.088(3) Uani 1 1 d U . .
H63A H 0.3517 0.5944 0.1577 0.132 Uiso 1 1 calc R A .
H63B H 0.4231 0.6322 0.2346 0.132 Uiso 1 1 calc R . .
H63C H 0.3303 0.6715 0.2166 0.132 Uiso 1 1 calc R . .
C64 C 0.1990(7) 0.5352(9) 0.1797(5) 0.120(4) Uani 1 1 d U . .
H64A H 0.1958 0.5130 0.1310 0.180 Uiso 1 1 calc R A .
H64B H 0.1682 0.5844 0.1903 0.180 Uiso 1 1 calc R . .
H64C H 0.1668 0.4926 0.1889 0.180 Uiso 1 1 calc R . .
C65 C 0.3497(8) 0.4813(6) 0.2081(5) 0.091(3) Uani 1 1 d U . .
H65A H 0.3475 0.4589 0.1596 0.137 Uiso 1 1 calc R A .
H65B H 0.3164 0.4389 0.2170 0.137 Uiso 1 1 calc R . .
H65C H 0.4157 0.4967 0.2375 0.137 Uiso 1 1 calc R . .
C66 C 0.2277(4) 0.5107(4) 0.4177(3) 0.0434(13) Uani 1 1 d . A .
H66A H 0.2045 0.5430 0.4564 0.052 Uiso 1 1 calc R . .
H66B H 0.1725 0.4731 0.3793 0.052 Uiso 1 1 calc R . .
C67 C 0.3528(4) 0.4854(3) 0.5081(3) 0.0390(12) Uani 1 1 d . A .
C68 C 0.2955(4) 0.4583(4) 0.4406(3) 0.0401(13) Uani 1 1 d . . .
C69 C 0.3000(4) 0.3807(4) 0.3932(3) 0.0418(13) Uani 1 1 d . A .
H69 H 0.2606 0.3617 0.3469 0.050 Uiso 1 1 calc R . .
C70 C 0.3603(4) 0.3301(4) 0.4117(3) 0.0423(13) Uani 1 1 d . . .
C71 C 0.4167(4) 0.3601(4) 0.4796(3) 0.0427(13) Uani 1 1 d . A .
H71 H 0.4595 0.3268 0.4928 0.051 Uiso 1 1 calc R . .
C72 C 0.4141(4) 0.4363(3) 0.5295(3) 0.0374(12) Uani 1 1 d . . .
C73 C 0.3647(5) 0.2437(4) 0.3596(4) 0.0533(16) Uani 1 1 d . A .
C74 C 0.2888(6) 0.2190(5) 0.2913(4) 0.070(2) Uani 1 1 d . . .
H74A H 0.2268 0.2216 0.2988 0.104 Uiso 1 1 calc R A .
H74B H 0.2904 0.1620 0.2608 0.104 Uiso 1 1 calc R . .
H74C H 0.2999 0.2574 0.2702 0.104 Uiso 1 1 calc R . .
C75 C 0.4623(6) 0.2442(5) 0.3494(4) 0.072(2) Uani 1 1 d . . .
H75A H 0.4739 0.2871 0.3327 0.108 Uiso 1 1 calc R A .
H75B H 0.4649 0.1895 0.3157 0.108 Uiso 1 1 calc R . .
H75C H 0.5107 0.2564 0.3934 0.108 Uiso 1 1 calc R . .
C76 C 0.3484(8) 0.1783(5) 0.3888(5) 0.088(3) Uani 1 1 d . . .
H76A H 0.3935 0.1954 0.4349 0.132 Uiso 1 1 calc R A .
H76B H 0.3576 0.1239 0.3584 0.132 Uiso 1 1 calc R . .
H76C H 0.2838 0.1741 0.3914 0.132 Uiso 1 1 calc R . .
C77 C 0.4722(4) 0.4611(4) 0.6045(3) 0.0408(13) Uani 1 1 d . A .
H77A H 0.5289 0.4339 0.6065 0.049 Uiso 1 1 calc R . .
H77B H 0.4936 0.5223 0.6271 0.049 Uiso 1 1 calc R . .
C78 C 0.3597(4) 0.4880(3) 0.6761(3) 0.0380(12) Uani 1 1 d . A .
C79 C 0.4128(4) 0.4348(3) 0.6421(3) 0.0388(12) Uani 1 1 d . . .
C80 C 0.4052(4) 0.3533(4) 0.6381(3) 0.0439(13) Uani 1 1 d . A .
H80 H 0.4420 0.3168 0.6155 0.053 Uiso 1 1 calc R . .
C81 C 0.3450(5) 0.3243(4) 0.6664(3) 0.0468(14) Uani 1 1 d . . .
C82 C 0.2911(4) 0.3788(4) 0.6979(3) 0.0447(14) Uani 1 1 d . A .
H82 H 0.2488 0.3595 0.7167 0.054 Uiso 1 1 calc R . .
C83 C 0.2961(4) 0.4600(4) 0.7033(3) 0.0387(12) Uani 1 1 d . . .
C84 C 0.3342(5) 0.2327(4) 0.6602(4) 0.0565(17) Uani 1 1 d . A .
C85 C 0.3944(8) 0.1824(5) 0.6213(6) 0.106(4) Uani 1 1 d . . .
H85A H 0.4611 0.2073 0.6455 0.159 Uiso 1 1 calc R A .
H85B H 0.3773 0.1817 0.5749 0.159 Uiso 1 1 calc R . .
H85C H 0.3842 0.1252 0.6180 0.159 Uiso 1 1 calc R . .
C86 C 0.2308(7) 0.1931(5) 0.6252(6) 0.104(4) Uani 1 1 d . . .
H86A H 0.2102 0.1937 0.5793 0.156 Uiso 1 1 calc R A .
H86B H 0.1927 0.2246 0.6528 0.156 Uiso 1 1 calc R . .
H86C H 0.2226 0.1353 0.6210 0.156 Uiso 1 1 calc R . .
C87 C 0.3622(8) 0.2334(6) 0.7325(5) 0.092(3) Uani 1 1 d . . .
H87A H 0.3486 0.1764 0.7292 0.139 Uiso 1 1 calc R A .
H87B H 0.3261 0.2690 0.7594 0.139 Uiso 1 1 calc R . .
H87C H 0.4299 0.2551 0.7552 0.139 Uiso 1 1 calc R . .
C88 C 0.2283(4) 0.5138(4) 0.7325(3) 0.0421(13) Uani 1 1 d . A .
H88A H 0.2319 0.5639 0.7221 0.050 Uiso 1 1 calc R . .
H88B H 0.1632 0.4821 0.7080 0.050 Uiso 1 1 calc R . .
O9 O 0.3752(4) 0.8528(3) 0.8188(2) 0.0466(11) Uani 0.8339(8) 1 d PDU A 1
O10 O 0.3078(4) 0.7076(3) 0.7485(3) 0.0430(11) Uani 0.8339(8) 1 d PDU A 1
C89 C 0.3060(7) 0.8437(5) 0.7569(4) 0.060(2) Uani 0.8339(8) 1 d PDU A 1
H89A H 0.3268 0.8826 0.7384 0.072 Uiso 0.8339(8) 1 calc PR A 1
H89B H 0.2452 0.8559 0.7655 0.072 Uiso 0.8339(8) 1 calc PR A 1
C90 C 0.2945(7) 0.7555(6) 0.7069(5) 0.051(2) Uani 0.8339(8) 1 d PDU A 1
H90A H 0.2307 0.7373 0.6727 0.061 Uiso 0.8339(8) 1 calc PR A 1
H90B H 0.3423 0.7493 0.6823 0.061 Uiso 0.8339(8) 1 calc PR A 1
O9X O 0.2872(16) 0.7196(13) 0.7773(12) 0.034(4) Uani 0.1661(8) 1 d PDU A 2
O10X O 0.3838(16) 0.7307(14) 0.7080(12) 0.045(4) Uani 0.1661(8) 1 d PDU A 2
C89X C 0.260(2) 0.7799(19) 0.7515(17) 0.046(5) Uani 0.1661(8) 1 d PDU A 2
H89C H 0.2842 0.8368 0.7881 0.055 Uiso 0.1661(8) 1 calc PR A 2
H89D H 0.1899 0.7727 0.7344 0.055 Uiso 0.1661(8) 1 calc PR A 2
C90X C 0.301(3) 0.767(3) 0.693(2) 0.049(6) Uani 0.1661(8) 1 d PDU A 2
H90C H 0.2546 0.7297 0.6487 0.058 Uiso 0.1661(8) 1 calc PR A 2
H90D H 0.3178 0.8213 0.6911 0.058 Uiso 0.1661(8) 1 calc PR A 2
O11 O 0.5022(3) 0.8233(3) 0.9195(2) 0.0456(11) Uani 0.8339(8) 1 d PDU A 1
O12 O 0.4965(3) 0.7319(3) 0.8045(3) 0.0462(11) Uani 0.8339(8) 1 d PDU A 1
C91 C 0.5917(5) 0.8342(6) 0.9101(5) 0.060(2) Uani 0.8339(8) 1 d PDU A 1
H91A H 0.6432 0.8426 0.9523 0.073 Uiso 0.8339(8) 1 calc PR A 1
H91B H 0.5998 0.8828 0.8983 0.073 Uiso 0.8339(8) 1 calc PR A 1
C92 C 0.5912(6) 0.7541(8) 0.8511(5) 0.070(3) Uani 0.8339(8) 1 d PDU A 1
H92A H 0.6374 0.7628 0.8283 0.084 Uiso 0.8339(8) 1 calc PR A 1
H92B H 0.6070 0.7098 0.8677 0.084 Uiso 0.8339(8) 1 calc PR A 1
O11X O 0.4638(15) 0.7811(12) 0.8548(11) 0.036(4) Uani 0.1661(8) 1 d PDU A 2
O12X O 0.5266(16) 0.6742(14) 0.7795(12) 0.049(5) Uani 0.1661(8) 1 d PDU A 2
C91X C 0.5624(17) 0.801(2) 0.878(2) 0.063(9) Uani 0.1661(8) 1 d PDU A 2
H91C H 0.5866 0.8008 0.9247 0.075 Uiso 0.1661(8) 1 calc PR A 2
H91D H 0.5823 0.8580 0.8820 0.075 Uiso 0.1661(8) 1 calc PR A 2
C92X C 0.6026(19) 0.739(3) 0.829(3) 0.074(11) Uani 0.1661(8) 1 d PDU A 2
H92C H 0.6332 0.7663 0.8061 0.089 Uiso 0.1661(8) 1 calc PR A 2
H92D H 0.6506 0.7156 0.8545 0.089 Uiso 0.1661(8) 1 calc PR A 2
O13 O 0.2146(9) 1.1725(5) 0.8118(5) 0.088(3) Uani 0.626(5) 1 d PDU B 1
O14 O 0.1230(9) 1.1272(5) 0.8720(5) 0.073(3) Uani 0.626(5) 1 d PDU B 1
C93 C 0.1433(14) 1.2201(8) 0.8225(8) 0.112(5) Uani 0.626(5) 1 d PDU B 1
H93A H 0.0881 1.1995 0.7804 0.135 Uiso 0.626(5) 1 calc PR B 1
H93B H 0.1667 1.2793 0.8343 0.135 Uiso 0.626(5) 1 calc PR B 1
C94 C 0.1156(16) 1.2114(8) 0.8818(8) 0.112(5) Uani 0.626(5) 1 d PDU B 1
H94A H 0.1591 1.2509 0.9268 0.135 Uiso 0.626(5) 1 calc PR B 1
H94B H 0.0502 1.2215 0.8793 0.135 Uiso 0.626(5) 1 calc PR B 1
O13X O 0.2875(17) 1.1643(11) 0.8350(10) 0.118(6) Uani 0.374(5) 1 d PDU B 2
O14X O 0.1964(18) 1.1373(8) 0.9041(10) 0.099(5) Uani 0.374(5) 1 d PDU B 2
C93X C 0.250(3) 1.2350(13) 0.8672(14) 0.132(7) Uani 0.374(5) 1 d PDU B 2
H93C H 0.1929 1.2391 0.8340 0.159 Uiso 0.374(5) 1 calc PR B 2
H93D H 0.2972 1.2861 0.8841 0.159 Uiso 0.374(5) 1 calc PR B 2
C94X C 0.225(3) 1.2264(10) 0.9267(13) 0.121(7) Uani 0.374(5) 1 d PDU B 2
H94C H 0.2808 1.2483 0.9688 0.145 Uiso 0.374(5) 1 calc PR B 2
H94D H 0.1732 1.2568 0.9364 0.145 Uiso 0.374(5) 1 calc PR B 2
O15 O 0.3198(7) 1.0478(6) 0.7974(5) 0.058(2) Uani 0.626(5) 1 d PDU B 1
O16 O 0.3078(9) 1.1153(7) 0.9131(5) 0.081(3) Uani 0.626(5) 1 d PDU B 1
C95 C 0.4101(9) 1.0835(11) 0.8452(6) 0.086(4) Uani 0.626(5) 1 d PDU B 1
H95A H 0.4317 1.1381 0.8457 0.103 Uiso 0.626(5) 1 calc PR B 1
H95B H 0.4564 1.0464 0.8336 0.103 Uiso 0.626(5) 1 calc PR B 1
C96 C 0.3997(10) 1.0940(10) 0.9145(7) 0.090(4) Uani 0.626(5) 1 d PDU B 1
H96A H 0.4049 1.0415 0.9212 0.108 Uiso 0.626(5) 1 calc PR B 1
H96B H 0.4494 1.1388 0.9523 0.108 Uiso 0.626(5) 1 calc PR B 1
O15X O 0.3422(11) 1.0112(15) 0.7976(8) 0.093(6) Uani 0.374(5) 1 d PDU B 2
O16X O 0.3606(15) 1.0839(14) 0.9188(9) 0.099(5) Uani 0.374(5) 1 d PDU B 2
C95X C 0.4382(13) 1.026(2) 0.8363(11) 0.120(9) Uani 0.374(5) 1 d PDU B 2
H95C H 0.4725 1.0769 0.8376 0.145 Uiso 0.374(5) 1 calc PR B 2
H95D H 0.4691 0.9782 0.8168 0.145 Uiso 0.374(5) 1 calc PR B 2
C96X C 0.4354(17) 1.038(2) 0.9075(11) 0.127(8) Uani 0.374(5) 1 d PDU B 2
H96C H 0.4224 0.9829 0.9096 0.152 Uiso 0.374(5) 1 calc PR B 2
H96D H 0.4964 1.0688 0.9426 0.152 Uiso 0.374(5) 1 calc PR B 2
N1 N -0.0671(6) 0.6968(5) 0.2955(5) 0.104(3) Uani 1 1 d D . .
C97 C 0.0045(6) 0.6825(5) 0.3205(5) 0.071(2) Uani 1 1 d D . .
C98 C 0.0931(6) 0.6672(6) 0.3506(5) 0.090(3) Uani 1 1 d D . .
H98A H 0.0851 0.6160 0.3581 0.135 Uiso 1 1 calc R . .
H98B H 0.1243 0.7141 0.3948 0.135 Uiso 1 1 calc R . .
H98C H 0.1319 0.6608 0.3199 0.135 Uiso 1 1 calc R . .
N2 N 0.0282(7) 0.4374(8) 0.2622(6) 0.141(4) Uani 1 1 d . . .
C99 C -0.0253(7) 0.3775(7) 0.2369(6) 0.094(3) Uani 1 1 d . . .
C100 C -0.0972(6) 0.3059(5) 0.2056(6) 0.109(4) Uani 1 1 d . . .
H10D H -0.1422 0.3134 0.2319 0.164 Uiso 1 1 calc R . .
H10E H -0.0686 0.2567 0.2050 0.164 Uiso 1 1 calc R . .
H10F H -0.1303 0.2981 0.1583 0.164 Uiso 1 1 calc R . .
N3 N 0.4250(12) 0.4278(13) 0.0330(9) 0.190(8) Uani 1 1 d . . .
C101 C 0.4829(14) 0.4917(17) 0.0745(10) 0.165(9) Uani 1 1 d . . .
C102 C 0.5545(10) 0.5494(10) 0.1199(7) 0.186(9) Uani 1 1 d . . .
H10G H 0.5606 0.5515 0.1659 0.278 Uiso 1 1 calc R . .
H10H H 0.5438 0.6036 0.1190 0.278 Uiso 1 1 calc R . .
H10I H 0.6127 0.5361 0.1085 0.278 Uiso 1 1 calc R . .
N4 N 0.437(3) 0.997(2) 0.4188(16) 0.211(14) Uani 0.50 1 d PDU . .
C103 C 0.480(6) 1.005(5) 0.473(2) 0.187(14) Uani 0.50 1 d PDU . .
C104 C 0.532(4) 1.000(3) 0.5417(16) 0.114(8) Uani 0.50 1 d PDU . .


_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 O12 1.882(5) . ?
W1 O9 1.896(5) . ?
W1 O2 1.904(4) . ?
W1 O11 1.908(5) . ?
W1 O10 1.942(5) . ?
W1 O1 1.954(4) . ?
W1X O12X 1.84(2) . ?
W1X O1 1.855(4) . ?
W1X O10X 1.88(2) . ?
W1X O9X 1.88(2) . ?
W1X O11X 1.98(2) . ?
W1X O8 2.150(5) . ?
W2 O4 1.761(6) . ?
W2 O16 1.878(10) . ?
W2 O13 1.909(7) . ?
W2 O3 1.912(4) . ?
W2 O14 1.921(9) . ?
W2 O15 1.920(10) . ?
W2X O16X 1.84(2) . ?
W2X O3 1.861(4) . ?
W2X O13X 1.883(17) . ?
W2X O15X 1.887(16) . ?
W2X O14X 1.936(15) . ?
W2X O4 2.242(7) . ?
O1 C1 1.370(6) . ?
O2 C12 1.389(7) . ?
O3 C23 1.360(7) . ?
O4 C34 1.383(8) . ?
O5 C45 1.379(7) . ?
O6 C56 1.385(7) . ?
O7 C67 1.384(7) . ?
O8 C78 1.386(6) . ?
C1 C2 1.391(8) . ?
C1 C6 1.401(8) . ?
C2 C3 1.393(8) . ?
C2 C88 1.517(8) . ?
C3 C4 1.395(9) . ?
C4 C5 1.382(10) . ?
C4 C7 1.530(9) . ?
C5 C6 1.388(8) . ?
C6 C11 1.511(9) . ?
C7 C8 1.496(13) . ?
C7 C9 1.504(12) . ?
C7 C10 1.546(13) . ?
C11 C13 1.507(8) . ?
C12 C17 1.361(9) . ?
C12 C13 1.396(8) . ?
C13 C14 1.377(8) . ?
C14 C15 1.400(10) . ?
C15 C16 1.394(11) . ?
C15 C18X 1.46(3) . ?
C15 C18 1.569(17) . ?
C16 C17 1.370(10) . ?
C17 C22 1.524(10) . ?
C18 C21 1.522(17) . ?
C18 C20 1.53(2) . ?
C18 C19 1.530(16) . ?
C18X C19X 1.521(18) . ?
C18X C21X 1.527(19) . ?
C18X C20X 1.54(2) . ?
C22 C24 1.503(9) . ?
C23 C28 1.383(9) . ?
C23 C24 1.384(9) . ?
C24 C25 1.396(8) . ?
C25 C26 1.377(9) . ?
C26 C27 1.391(8) . ?
C26 C29 1.555(8) . ?
C27 C28 1.386(8) . ?
C28 C33 1.511(8) . ?
C29 C32X 1.493(16) . ?
C29 C31 1.521(13) . ?
C29 C30X 1.533(16) . ?
C29 C32 1.539(11) . ?
C29 C30 1.542(12) . ?
C29 C31X 1.548(19) . ?
C33 C35 1.528(8) . ?
C34 C35 1.381(8) . ?
C34 C39 1.398(8) . ?
C35 C36 1.393(9) . ?
C36 C37 1.391(8) . ?
C37 C38 1.394(8) . ?
C37 C40 1.539(10) . ?
C38 C39 1.382(8) . ?
C39 C44 1.520(8) . ?
C40 C42 1.450(12) . ?
C40 C42X 1.503(17) . ?
C40 C41X 1.508(14) . ?
C40 C41 1.557(11) . ?
C40 C43X 1.566(14) . ?
C40 C43 1.585(12) . ?
C44 C46 1.511(8) . ?
C45 C46 1.392(8) . ?
C45 C50 1.396(8) . ?
C46 C47 1.386(8) . ?
C47 C48 1.395(8) . ?
C48 C49 1.387(8) . ?
C48 C51 1.547(8) . ?
C49 C50 1.384(8) . ?
C50 C55 1.530(7) . ?
C51 C52 1.507(10) . ?
C51 C53X 1.51(2) . ?
C51 C54 1.513(10) . ?
C51 C54X 1.515(17) . ?
C51 C52X 1.516(17) . ?
C51 C53 1.530(10) . ?
C55 C57 1.505(8) . ?
C56 C61 1.391(8) . ?
C56 C57 1.392(7) . ?
C57 C58 1.404(8) . ?
C58 C59 1.394(9) . ?
C59 C60 1.391(8) . ?
C59 C62 1.531(9) . ?
C60 C61 1.396(8) . ?
C61 C66 1.518(7) . ?
C62 C64 1.514(11) . ?
C62 C63 1.524(10) . ?
C62 C65 1.547(11) . ?
C66 C68 1.515(8) . ?
C67 C68 1.385(8) . ?
C67 C72 1.400(7) . ?
C68 C69 1.388(8) . ?
C69 C70 1.387(8) . ?
C70 C71 1.383(8) . ?
C70 C73 1.537(9) . ?
C71 C72 1.387(8) . ?
C72 C77 1.525(8) . ?
C73 C74 1.510(10) . ?
C73 C75 1.527(10) . ?
C73 C76 1.549(10) . ?
C77 C79 1.521(7) . ?
C78 C79 1.388(8) . ?
C78 C83 1.403(7) . ?
C79 C80 1.396(8) . ?
C80 C81 1.393(8) . ?
C81 C82 1.385(9) . ?
C81 C84 1.557(8) . ?
C82 C83 1.382(8) . ?
C83 C88 1.520(8) . ?
C84 C85 1.497(11) . ?
C84 C86 1.519(11) . ?
C84 C87 1.530(10) . ?
O9 C89 1.421(8) . ?
O10 C90 1.443(8) . ?
C89 C90 1.493(10) . ?
O9X C89X 1.410(15) . ?
O10X C90X 1.439(16) . ?
C89X C90X 1.509(16) . ?
O11 C91 1.415(8) . ?
O12 C92 1.438(9) . ?
C91 C92 1.513(10) . ?
O11X C91X 1.398(16) . ?
O12X C92X 1.431(16) . ?
C91X C92X 1.499(16) . ?
O13 C93 1.399(13) . ?
O14 C94 1.425(11) . ?
C93 C94 1.525(12) . ?
O13X C93X 1.406(15) . ?
O14X C94X 1.452(14) . ?
C93X C94X 1.507(15) . ?
O15 C95 1.405(11) . ?
O16 C96 1.433(14) . ?
C95 C96 1.517(13) . ?
O15X C95X 1.408(14) . ?
O16X C96X 1.432(16) . ?
C95X C96X 1.516(15) . ?
N1 C97 1.150(10) . ?
C97 C98 1.399(11) . ?
N2 C99 1.135(12) . ?
C99 C100 1.420(13) . ?
N3 C101 1.24(2) . ?
C101 C102 1.31(2) . ?
N4 C103 1.155(8) . ?
C103 C104 1.534(8) . ?


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
O12 W1 O9 97.5(2) . . ?
O12 W1 O2 160.4(2) . . ?
O9 W1 O2 91.6(2) . . ?
O12 W1 O11 79.0(2) . . ?
O9 W1 O11 92.1(2) . . ?
O2 W1 O11 83.32(19) . . ?
O12 W1 O10 89.3(2) . . ?
O9 W1 O10 78.1(2) . . ?
O2 W1 O10 109.6(2) . . ?
O11 W1 O10 163.7(2) . . ?
O12 W1 O1 87.90(19) . . ?
O9 W1 O1 159.5(2) . . ?
O2 W1 O1 89.58(19) . . ?
O11 W1 O1 108.4(2) . . ?
O10 W1 O1 82.26(19) . . ?
O12X W1X O1 104.9(8) . . ?
O12X W1X O10X 95.6(10) . . ?
O1 W1X O10X 158.2(6) . . ?
O12X W1X O9X 162.8(10) . . ?
O1 W1X O9X 78.8(6) . . ?
O10X W1X O9X 79.5(8) . . ?
O12X W1X O11X 78.3(8) . . ?
O1 W1X O11X 80.4(6) . . ?
O10X W1X O11X 97.1(10) . . ?
O9X W1X O11X 85.9(9) . . ?
O12X W1X O8 87.0(7) . . ?
O1 W1X O8 105.55(19) . . ?
O10X W1X O8 82.4(7) . . ?
O9X W1X O8 108.5(8) . . ?
O11X W1X O8 165.2(6) . . ?
O4 W2 O16 164.4(4) . . ?
O4 W2 O13 89.1(3) . . ?
O16 W2 O13 97.5(5) . . ?
O4 W2 O3 89.3(2) . . ?
O16 W2 O3 87.2(3) . . ?
O13 W2 O3 167.5(4) . . ?
O4 W2 O14 104.3(4) . . ?
O16 W2 O14 90.9(5) . . ?
O13 W2 O14 78.6(4) . . ?
O3 W2 O14 89.8(3) . . ?
O4 W2 O15 86.1(3) . . ?
O16 W2 O15 79.7(4) . . ?
O13 W2 O15 90.9(4) . . ?
O3 W2 O15 101.4(3) . . ?
O14 W2 O15 165.0(4) . . ?
O16X W2X O3 99.9(6) . . ?
O16X W2X O13X 95.7(10) . . ?
O3 W2X O13X 157.5(8) . . ?
O16X W2X O15X 80.8(7) . . ?
O3 W2X O15X 105.4(8) . . ?
O13X W2X O15X 93.1(9) . . ?
O16X W2X O14X 88.9(10) . . ?
O3 W2X O14X 84.8(4) . . ?
O13X W2X O14X 79.3(6) . . ?
O15X W2X O14X 166.6(9) . . ?
O16X W2X O4 168.5(7) . . ?
O3 W2X O4 77.4(2) . . ?
O13X W2X O4 90.3(7) . . ?
O15X W2X O4 89.1(5) . . ?
O14X W2X O4 101.8(8) . . ?
C1 O1 W1X 150.9(4) . . ?
C1 O1 W1 132.5(4) . . ?
W1X O1 W1 52.17(12) . . ?
C12 O2 W1 147.0(4) . . ?
C23 O3 W2X 161.8(4) . . ?
C23 O3 W2 146.2(4) . . ?
C34 O4 W2 139.2(4) . . ?
C34 O4 W2X 128.9(4) . . ?
C78 O8 W1X 124.1(4) . . ?
O1 C1 C2 120.1(5) . . ?
O1 C1 C6 118.7(6) . . ?
C2 C1 C6 121.2(5) . . ?
C1 C2 C3 118.5(5) . . ?
C1 C2 C88 121.8(5) . . ?
C3 C2 C88 119.6(6) . . ?
C2 C3 C4 122.2(6) . . ?
C5 C4 C3 117.0(6) . . ?
C5 C4 C7 120.2(6) . . ?
C3 C4 C7 122.8(7) . . ?
C4 C5 C6 123.5(6) . . ?
C5 C6 C1 117.6(6) . . ?
C5 C6 C11 119.2(6) . . ?
C1 C6 C11 123.1(5) . . ?
C8 C7 C9 107.2(8) . . ?
C8 C7 C4 113.6(7) . . ?
C9 C7 C4 111.6(7) . . ?
C8 C7 C10 106.2(9) . . ?
C9 C7 C10 111.2(9) . . ?
C4 C7 C10 107.0(7) . . ?
C13 C11 C6 111.3(5) . . ?
C17 C12 O2 119.2(6) . . ?
C17 C12 C13 122.2(6) . . ?
O2 C12 C13 118.6(6) . . ?
C14 C13 C12 117.9(6) . . ?
C14 C13 C11 121.5(6) . . ?
C12 C13 C11 120.5(5) . . ?
C13 C14 C15 122.1(7) . . ?
C16 C15 C14 116.2(6) . . ?
C16 C15 C18X 114.8(11) . . ?
C14 C15 C18X 128.1(12) . . ?
C16 C15 C18 126.4(9) . . ?
C14 C15 C18 116.6(9) . . ?
C17 C16 C15 123.4(7) . . ?
C12 C17 C16 117.9(7) . . ?
C12 C17 C22 119.6(6) . . ?
C16 C17 C22 122.3(7) . . ?
C21 C18 C20 107.1(14) . . ?
C21 C18 C19 107.9(18) . . ?
C20 C18 C19 107.6(14) . . ?
C21 C18 C15 111.3(13) . . ?
C20 C18 C15 111.7(13) . . ?
C19 C18 C15 111.0(14) . . ?
C15 C18X C19X 108(2) . . ?
C15 C18X C21X 117.8(19) . . ?
C19X C18X C21X 107(2) . . ?
C15 C18X C20X 107.9(18) . . ?
C19X C18X C20X 108.6(19) . . ?
C21X C18X C20X 107.5(19) . . ?
C24 C22 C17 114.5(6) . . ?
O3 C23 C28 121.1(6) . . ?
O3 C23 C24 117.3(6) . . ?
C28 C23 C24 121.6(5) . . ?
C23 C24 C25 118.0(6) . . ?
C23 C24 C22 118.2(6) . . ?
C25 C24 C22 123.8(6) . . ?
C26 C25 C24 122.5(6) . . ?
C25 C26 C27 117.3(6) . . ?
C25 C26 C29 121.9(6) . . ?
C27 C26 C29 120.8(6) . . ?
C28 C27 C26 122.4(6) . . ?
C23 C28 C27 118.2(6) . . ?
C23 C28 C33 120.1(5) . . ?
C27 C28 C33 121.7(6) . . ?
C32X C29 C30X 109.7(17) . . ?
C31 C29 C32 112.1(9) . . ?
C31 C29 C30 107.1(9) . . ?
C32 C29 C30 106.1(8) . . ?
C32X C29 C31X 113.4(15) . . ?
C30X C29 C31X 105.8(15) . . ?
C32X C29 C26 117.7(13) . . ?
C31 C29 C26 113.2(8) . . ?
C30X C29 C26 108.6(12) . . ?
C32 C29 C26 108.2(6) . . ?
C30 C29 C26 109.9(6) . . ?
C31X C29 C26 100.7(12) . . ?
C28 C33 C35 115.1(5) . . ?
C35 C34 O4 120.3(5) . . ?
C35 C34 C39 122.9(6) . . ?
O4 C34 C39 116.7(5) . . ?
C34 C35 C36 117.6(5) . . ?
C34 C35 C33 122.0(6) . . ?
C36 C35 C33 120.3(6) . . ?
C37 C36 C35 122.2(6) . . ?
C36 C37 C38 117.5(6) . . ?
C36 C37 C40 121.3(6) . . ?
C38 C37 C40 121.2(6) . . ?
C39 C38 C37 122.8(5) . . ?
C38 C39 C34 117.0(5) . . ?
C38 C39 C44 124.1(5) . . ?
C34 C39 C44 118.9(5) . . ?
C42X C40 C41X 114.1(13) . . ?
C42 C40 C37 117.1(7) . . ?
C42X C40 C37 104.8(9) . . ?
C41X C40 C37 114.8(12) . . ?
C42 C40 C41 109.9(9) . . ?
C37 C40 C41 108.6(7) . . ?
C42X C40 C43X 104.5(13) . . ?
C41X C40 C43X 111.7(15) . . ?
C37 C40 C43X 106.0(11) . . ?
C41 C40 C43X 144.6(12) . . ?
C42 C40 C43 108.3(9) . . ?
C37 C40 C43 108.2(7) . . ?
C41 C40 C43 103.9(9) . . ?
C43X C40 C43 57.1(11) . . ?
C46 C44 C39 115.1(5) . . ?
O5 C45 C46 117.4(5) . . ?
O5 C45 C50 121.9(5) . . ?
C46 C45 C50 120.6(5) . . ?
C47 C46 C45 118.9(5) . . ?
C47 C46 C44 120.2(5) . . ?
C45 C46 C44 121.0(5) . . ?
C46 C47 C48 121.9(5) . . ?
C49 C48 C47 117.5(5) . . ?
C49 C48 C51 123.5(5) . . ?
C47 C48 C51 119.0(5) . . ?
C50 C49 C48 122.3(5) . . ?
C49 C50 C45 118.6(5) . . ?
C49 C50 C55 119.1(5) . . ?
C45 C50 C55 122.3(5) . . ?
C52 C51 C54 111.3(9) . . ?
C53X C51 C54X 110(2) . . ?
C53X C51 C52X 110(2) . . ?
C54X C51 C52X 108(2) . . ?
C52 C51 C53 107.1(7) . . ?
C54 C51 C53 107.9(8) . . ?
C52 C51 C48 109.5(6) . . ?
C53X C51 C48 119(3) . . ?
C54 C51 C48 111.7(7) . . ?
C54X C51 C48 110(2) . . ?
C52X C51 C48 99(2) . . ?
C53 C51 C48 109.2(6) . . ?
C57 C55 C50 114.0(5) . . ?
O6 C56 C61 122.1(5) . . ?
O6 C56 C57 116.3(5) . . ?
C61 C56 C57 121.6(5) . . ?
C56 C57 C58 117.5(6) . . ?
C56 C57 C55 121.5(5) . . ?
C58 C57 C55 121.0(5) . . ?
C59 C58 C57 123.0(5) . . ?
C60 C59 C58 117.0(6) . . ?
C60 C59 C62 119.1(6) . . ?
C58 C59 C62 123.9(6) . . ?
C59 C60 C61 122.2(6) . . ?
C56 C61 C60 118.7(5) . . ?
C56 C61 C66 122.4(5) . . ?
C60 C61 C66 118.9(6) . . ?
C64 C62 C63 111.2(7) . . ?
C64 C62 C59 109.1(6) . . ?
C63 C62 C59 112.6(6) . . ?
C64 C62 C65 109.4(8) . . ?
C63 C62 C65 105.1(7) . . ?
C59 C62 C65 109.4(6) . . ?
C68 C66 C61 113.4(5) . . ?
O7 C67 C68 116.5(5) . . ?
O7 C67 C72 122.0(5) . . ?
C68 C67 C72 121.5(5) . . ?
C67 C68 C69 118.9(5) . . ?
C67 C68 C66 121.5(5) . . ?
C69 C68 C66 119.6(6) . . ?
C70 C69 C68 121.8(6) . . ?
C71 C70 C69 117.2(6) . . ?
C71 C70 C73 120.8(5) . . ?
C69 C70 C73 122.0(6) . . ?
C70 C71 C72 123.6(5) . . ?
C71 C72 C67 117.0(5) . . ?
C71 C72 C77 120.1(5) . . ?
C67 C72 C77 122.9(5) . . ?
C74 C73 C75 110.2(6) . . ?
C74 C73 C70 111.7(5) . . ?
C75 C73 C70 109.4(6) . . ?
C74 C73 C76 107.7(6) . . ?
C75 C73 C76 109.2(6) . . ?
C70 C73 C76 108.6(6) . . ?
C79 C77 C72 109.9(5) . . ?
O8 C78 C79 116.4(5) . . ?
O8 C78 C83 122.3(5) . . ?
C79 C78 C83 121.2(5) . . ?
C78 C79 C80 118.6(5) . . ?
C78 C79 C77 121.5(5) . . ?
C80 C79 C77 119.7(5) . . ?
C81 C80 C79 121.7(6) . . ?
C82 C81 C80 117.6(5) . . ?
C82 C81 C84 120.6(5) . . ?
C80 C81 C84 121.7(6) . . ?
C83 C82 C81 123.0(5) . . ?
C82 C83 C78 117.9(5) . . ?
C82 C83 C88 120.1(5) . . ?
C78 C83 C88 121.9(5) . . ?
C85 C84 C86 110.4(8) . . ?
C85 C84 C87 108.7(7) . . ?
C86 C84 C87 107.7(7) . . ?
C85 C84 C81 112.7(6) . . ?
C86 C84 C81 108.3(6) . . ?
C87 C84 C81 109.0(6) . . ?
C2 C88 C83 116.0(5) . . ?
C89 O9 W1 120.7(5) . . ?
C90 O10 W1 117.9(5) . . ?
O9 C89 C90 106.9(6) . . ?
O10 C90 C89 104.9(6) . . ?
C89X O9X W1X 119.6(15) . . ?
C90X O10X W1X 120.3(13) . . ?
O9X C89X C90X 106.8(16) . . ?
O10X C90X C89X 106.3(16) . . ?
C91 O11 W1 118.9(5) . . ?
C92 O12 W1 118.6(4) . . ?
O11 C91 C92 104.4(6) . . ?
O12 C92 C91 105.1(7) . . ?
C91X O11X W1X 119.7(14) . . ?
C92X O12X W1X 123.8(15) . . ?
O11X C91X C92X 109.5(17) . . ?
O12X C92X C91X 108.0(16) . . ?
C93 O13 W2 118.4(8) . . ?
C94 O14 W2 119.7(9) . . ?
O13 C93 C94 107.1(10) . . ?
O14 C94 C93 103.7(9) . . ?
C93X O13X W2X 120.3(10) . . ?
C94X O14X W2X 117.1(12) . . ?
O13X C93X C94X 108.1(15) . . ?
O14X C94X C93X 104.5(13) . . ?
C95 O15 W2 118.3(8) . . ?
C96 O16 W2 118.4(8) . . ?
O15 C95 C96 105.5(9) . . ?
O16 C96 C95 105.8(10) . . ?
C95X O15X W2X 118.0(13) . . ?
C96X O16X W2X 117.2(12) . . ?
O15X C95X C96X 103.8(14) . . ?
O16X C96X C95X 105.6(16) . . ?
N1 C97 C98 178.1(10) . . ?
N2 C99 C100 176.2(13) . . ?
N3 C101 C102 169(2) . . ?
N4 C103 C104 171(5) . . ?
N4 C104 C103 174(4) 2_676 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O12X W1X O1 C1 -145.9(11) . . . . ?
O10X W1X O1 C1 54(2) . . . . ?
O9X W1X O1 C1 51.3(11) . . . . ?
O11X W1X O1 C1 139.0(10) . . . . ?
O8 W1X O1 C1 -54.9(9) . . . . ?
O12X W1X O1 W1 102.8(7) . . . . ?
O10X W1X O1 W1 -57(2) . . . . ?
O9X W1X O1 W1 -59.9(7) . . . . ?
O11X W1X O1 W1 27.8(6) . . . . ?
O8 W1X O1 W1 -166.20(16) . . . . ?
O12 W1 O1 C1 175.0(5) . . . . ?
O9 W1 O1 C1 -79.0(7) . . . . ?
O2 W1 O1 C1 14.5(5) . . . . ?
O11 W1 O1 C1 97.3(5) . . . . ?
O10 W1 O1 C1 -95.4(5) . . . . ?
O12 W1 O1 W1X -42.92(18) . . . . ?
O9 W1 O1 W1X 63.0(5) . . . . ?
O2 W1 O1 W1X 156.57(15) . . . . ?
O11 W1 O1 W1X -120.61(17) . . . . ?
O10 W1 O1 W1X 46.70(17) . . . . ?
O12 W1 O2 C12 6.8(12) . . . . ?
O9 W1 O2 C12 -111.1(8) . . . . ?
O11 W1 O2 C12 -19.2(8) . . . . ?
O10 W1 O2 C12 171.0(8) . . . . ?
O1 W1 O2 C12 89.4(8) . . . . ?
O16X W2X O3 C23 83.5(17) . . . . ?
O13X W2X O3 C23 -49(2) . . . . ?
O15X W2X O3 C23 166.6(16) . . . . ?
O14X W2X O3 C23 -4.5(18) . . . . ?
O4 W2X O3 C23 -107.9(16) . . . . ?
O16X W2X O3 W2 149.6(7) . . . . ?
O13X W2X O3 W2 16.7(14) . . . . ?
O15X W2X O3 W2 -127.3(6) . . . . ?
O14X W2X O3 W2 61.6(8) . . . . ?
O4 W2X O3 W2 -41.8(2) . . . . ?
O4 W2 O3 C23 -86.7(8) . . . . ?
O16 W2 O3 C23 108.5(9) . . . . ?
O13 W2 O3 C23 -3.8(19) . . . . ?
O14 W2 O3 C23 17.6(8) . . . . ?
O15 W2 O3 C23 -172.6(8) . . . . ?
O4 W2 O3 W2X 124.1(3) . . . . ?
O16 W2 O3 W2X -40.7(4) . . . . ?
O13 W2 O3 W2X -153.0(15) . . . . ?
O14 W2 O3 W2X -131.5(4) . . . . ?
O15 W2 O3 W2X 38.3(3) . . . . ?
O16 W2 O4 C34 61.4(14) . . . . ?
O13 W2 O4 C34 176.9(7) . . . . ?
O3 W2 O4 C34 -15.6(6) . . . . ?
O14 W2 O4 C34 -105.1(7) . . . . ?
O15 W2 O4 C34 85.9(7) . . . . ?
O16 W2 O4 W2X 5.5(11) . . . . ?
O13 W2 O4 W2X 120.9(5) . . . . ?
O3 W2 O4 W2X -71.5(3) . . . . ?
O14 W2 O4 W2X -161.1(4) . . . . ?
O15 W2 O4 W2X 29.9(4) . . . . ?
O16X W2X O4 C34 35(3) . . . . ?
O3 W2X O4 C34 -42.7(5) . . . . ?
O13X W2X O4 C34 156.3(7) . . . . ?
O15X W2X O4 C34 63.3(9) . . . . ?
O14X W2X O4 C34 -124.5(6) . . . . ?
O16X W2X O4 W2 171(3) . . . . ?
O3 W2X O4 W2 93.3(3) . . . . ?
O13X W2X O4 W2 -67.6(6) . . . . ?
O15X W2X O4 W2 -160.7(8) . . . . ?
O14X W2X O4 W2 11.5(4) . . . . ?
O12X W1X O8 C78 88.4(9) . . . . ?
O1 W1X O8 C78 -16.2(5) . . . . ?
O10X W1X O8 C78 -175.5(8) . . . . ?
O9X W1X O8 C78 -99.3(7) . . . . ?
O11X W1X O8 C78 96(2) . . . . ?
W1X O1 C1 C2 27.0(12) . . . . ?
W1 O1 C1 C2 113.2(6) . . . . ?
W1X O1 C1 C6 -154.6(6) . . . . ?
W1 O1 C1 C6 -68.4(7) . . . . ?
O1 C1 C2 C3 -178.9(5) . . . . ?
C6 C1 C2 C3 2.8(9) . . . . ?
O1 C1 C2 C88 -0.7(9) . . . . ?
C6 C1 C2 C88 -179.1(5) . . . . ?
C1 C2 C3 C4 -0.4(10) . . . . ?
C88 C2 C3 C4 -178.6(6) . . . . ?
C2 C3 C4 C5 -1.9(10) . . . . ?
C2 C3 C4 C7 176.2(7) . . . . ?
C3 C4 C5 C6 1.9(11) . . . . ?
C7 C4 C5 C6 -176.2(7) . . . . ?
C4 C5 C6 C1 0.3(10) . . . . ?
C4 C5 C6 C11 176.7(6) . . . . ?
O1 C1 C6 C5 178.9(6) . . . . ?
C2 C1 C6 C5 -2.7(9) . . . . ?
O1 C1 C6 C11 2.7(9) . . . . ?
C2 C1 C6 C11 -178.9(6) . . . . ?
C5 C4 C7 C8 -179.6(8) . . . . ?
C3 C4 C7 C8 2.4(12) . . . . ?
C5 C4 C7 C9 -58.3(10) . . . . ?
C3 C4 C7 C9 123.7(9) . . . . ?
C5 C4 C7 C10 63.6(11) . . . . ?
C3 C4 C7 C10 -114.4(10) . . . . ?
C5 C6 C11 C13 -72.0(8) . . . . ?
C1 C6 C11 C13 104.2(7) . . . . ?
W1 O2 C12 C17 123.8(7) . . . . ?
W1 O2 C12 C13 -57.7(10) . . . . ?
C17 C12 C13 C14 5.6(9) . . . . ?
O2 C12 C13 C14 -172.9(6) . . . . ?
C17 C12 C13 C11 -177.7(6) . . . . ?
O2 C12 C13 C11 3.8(9) . . . . ?
C6 C11 C13 C14 107.1(7) . . . . ?
C6 C11 C13 C12 -69.5(7) . . . . ?
C12 C13 C14 C15 -1.9(10) . . . . ?
C11 C13 C14 C15 -178.5(7) . . . . ?
C13 C14 C15 C16 -2.4(11) . . . . ?
C13 C14 C15 C18X -170.5(15) . . . . ?
C13 C14 C15 C18 167.4(9) . . . . ?
C14 C15 C16 C17 3.3(12) . . . . ?
C18X C15 C16 C17 173.0(13) . . . . ?
C18 C15 C16 C17 -165.3(10) . . . . ?
O2 C12 C17 C16 173.7(6) . . . . ?
C13 C12 C17 C16 -4.8(10) . . . . ?
O2 C12 C17 C22 -2.4(9) . . . . ?
C13 C12 C17 C22 179.1(6) . . . . ?
C15 C16 C17 C12 0.2(11) . . . . ?
C15 C16 C17 C22 176.2(7) . . . . ?
C16 C15 C18 C21 -18(2) . . . . ?
C14 C15 C18 C21 172.9(15) . . . . ?
C18X C15 C18 C21 46(4) . . . . ?
C16 C15 C18 C20 101.2(14) . . . . ?
C14 C15 C18 C20 -67.3(15) . . . . ?
C18X C15 C18 C20 165(4) . . . . ?
C16 C15 C18 C19 -138.7(14) . . . . ?
C14 C15 C18 C19 52.8(18) . . . . ?
C18X C15 C18 C19 -74(4) . . . . ?
C16 C15 C18X C19X 174.9(17) . . . . ?
C14 C15 C18X C19X -17(3) . . . . ?
C18 C15 C18X C19X 48(3) . . . . ?
C16 C15 C18X C21X -64(2) . . . . ?
C14 C15 C18X C21X 104(2) . . . . ?
C18 C15 C18X C21X 169(5) . . . . ?
C16 C15 C18X C20X 57.7(19) . . . . ?
C14 C15 C18X C20X -134.0(17) . . . . ?
C18 C15 C18X C20X -69(4) . . . . ?
C12 C17 C22 C24 91.6(8) . . . . ?
C16 C17 C22 C24 -84.4(8) . . . . ?
W2X O3 C23 C28 91.9(17) . . . . ?
W2 O3 C23 C28 53.3(10) . . . . ?
W2X O3 C23 C24 -88.7(16) . . . . ?
W2 O3 C23 C24 -127.3(7) . . . . ?
O3 C23 C24 C25 178.0(5) . . . . ?
C28 C23 C24 C25 -2.6(9) . . . . ?
O3 C23 C24 C22 -0.4(8) . . . . ?
C28 C23 C24 C22 179.0(6) . . . . ?
C17 C22 C24 C23 -161.4(6) . . . . ?
C17 C22 C24 C25 20.4(9) . . . . ?
C23 C24 C25 C26 0.8(10) . . . . ?
C22 C24 C25 C26 179.0(6) . . . . ?
C24 C25 C26 C27 1.2(10) . . . . ?
C24 C25 C26 C29 -178.7(6) . . . . ?
C25 C26 C27 C28 -1.5(9) . . . . ?
C29 C26 C27 C28 178.4(6) . . . . ?
O3 C23 C28 C27 -178.3(5) . . . . ?
C24 C23 C28 C27 2.4(9) . . . . ?
O3 C23 C28 C33 2.2(8) . . . . ?
C24 C23 C28 C33 -177.1(5) . . . . ?
C26 C27 C28 C23 -0.2(9) . . . . ?
C26 C27 C28 C33 179.3(6) . . . . ?
C25 C26 C29 C32X -174.3(19) . . . . ?
C27 C26 C29 C32X 6(2) . . . . ?
C25 C26 C29 C31 -5.3(12) . . . . ?
C27 C26 C29 C31 174.8(10) . . . . ?
C25 C26 C29 C30X -48.9(17) . . . . ?
C27 C26 C29 C30X 131.2(16) . . . . ?
C25 C26 C29 C32 119.6(9) . . . . ?
C27 C26 C29 C32 -60.3(10) . . . . ?
C25 C26 C29 C30 -125.0(8) . . . . ?
C27 C26 C29 C30 55.1(9) . . . . ?
C25 C26 C29 C31X 62.0(17) . . . . ?
C27 C26 C29 C31X -117.9(17) . . . . ?
C23 C28 C33 C35 61.1(8) . . . . ?
C27 C28 C33 C35 -118.4(7) . . . . ?
W2 O4 C34 C35 66.3(9) . . . . ?
W2X O4 C34 C35 83.3(7) . . . . ?
W2 O4 C34 C39 -116.4(6) . . . . ?
W2X O4 C34 C39 -99.3(6) . . . . ?
O4 C34 C35 C36 178.8(6) . . . . ?
C39 C34 C35 C36 1.6(9) . . . . ?
O4 C34 C35 C33 3.3(9) . . . . ?
C39 C34 C35 C33 -173.8(6) . . . . ?
C28 C33 C35 C34 -100.4(7) . . . . ?
C28 C33 C35 C36 84.3(8) . . . . ?
C34 C35 C36 C37 -0.6(9) . . . . ?
C33 C35 C36 C37 174.9(6) . . . . ?
C35 C36 C37 C38 -0.4(9) . . . . ?
C35 C36 C37 C40 -177.2(6) . . . . ?
C36 C37 C38 C39 0.5(9) . . . . ?
C40 C37 C38 C39 177.3(6) . . . . ?
C37 C38 C39 C34 0.4(9) . . . . ?
C37 C38 C39 C44 -178.7(6) . . . . ?
C35 C34 C39 C38 -1.5(9) . . . . ?
O4 C34 C39 C38 -178.8(5) . . . . ?
C35 C34 C39 C44 177.6(6) . . . . ?
O4 C34 C39 C44 0.4(9) . . . . ?
C36 C37 C40 C42 179.1(9) . . . . ?
C38 C37 C40 C42 2.4(11) . . . . ?
C36 C37 C40 C42X -133.4(11) . . . . ?
C38 C37 C40 C42X 49.9(12) . . . . ?
C36 C37 C40 C41X -7.4(16) . . . . ?
C38 C37 C40 C41X 175.9(14) . . . . ?
C36 C37 C40 C41 -55.8(10) . . . . ?
C38 C37 C40 C41 127.5(9) . . . . ?
C36 C37 C40 C43X 116.4(12) . . . . ?
C38 C37 C40 C43X -60.3(13) . . . . ?
C36 C37 C40 C43 56.5(9) . . . . ?
C38 C37 C40 C43 -120.2(8) . . . . ?
C38 C39 C44 C46 17.1(9) . . . . ?
C34 C39 C44 C46 -162.0(5) . . . . ?
O5 C45 C46 C47 -179.6(5) . . . . ?
C50 C45 C46 C47 3.2(9) . . . . ?
O5 C45 C46 C44 1.8(9) . . . . ?
C50 C45 C46 C44 -175.3(5) . . . . ?
C39 C44 C46 C47 86.9(7) . . . . ?
C39 C44 C46 C45 -94.6(7) . . . . ?
C45 C46 C47 C48 0.0(9) . . . . ?
C44 C46 C47 C48 178.5(6) . . . . ?
C46 C47 C48 C49 -1.8(9) . . . . ?
C46 C47 C48 C51 -179.6(6) . . . . ?
C47 C48 C49 C50 0.5(9) . . . . ?
C51 C48 C49 C50 178.2(6) . . . . ?
C48 C49 C50 C45 2.6(9) . . . . ?
C48 C49 C50 C55 -177.2(6) . . . . ?
O5 C45 C50 C49 178.5(6) . . . . ?
C46 C45 C50 C49 -4.5(9) . . . . ?
O5 C45 C50 C55 -1.7(9) . . . . ?
C46 C45 C50 C55 175.4(6) . . . . ?
C49 C48 C51 C52 -116.5(10) . . . . ?
C47 C48 C51 C52 61.1(10) . . . . ?
C49 C48 C51 C53X 165(3) . . . . ?
C47 C48 C51 C53X -18(3) . . . . ?
C49 C48 C51 C54 7.2(12) . . . . ?
C47 C48 C51 C54 -175.1(9) . . . . ?
C49 C48 C51 C54X 36(3) . . . . ?
C47 C48 C51 C54X -146(3) . . . . ?
C49 C48 C51 C52X -76(3) . . . . ?
C47 C48 C51 C52X 101(3) . . . . ?
C49 C48 C51 C53 126.4(7) . . . . ?
C47 C48 C51 C53 -55.9(8) . . . . ?
C49 C50 C55 C57 -76.5(7) . . . . ?
C45 C50 C55 C57 103.7(7) . . . . ?
O6 C56 C57 C58 178.6(5) . . . . ?
C61 C56 C57 C58 -3.5(8) . . . . ?
O6 C56 C57 C55 -3.2(8) . . . . ?
C61 C56 C57 C55 174.6(5) . . . . ?
C50 C55 C57 C56 -71.4(7) . . . . ?
C50 C55 C57 C58 106.7(6) . . . . ?
C56 C57 C58 C59 0.9(9) . . . . ?
C55 C57 C58 C59 -177.3(5) . . . . ?
C57 C58 C59 C60 1.6(9) . . . . ?
C57 C58 C59 C62 -179.4(6) . . . . ?
C58 C59 C60 C61 -1.7(9) . . . . ?
C62 C59 C60 C61 179.3(6) . . . . ?
O6 C56 C61 C60 -178.7(5) . . . . ?
C57 C56 C61 C60 3.5(8) . . . . ?
O6 C56 C61 C66 2.3(8) . . . . ?
C57 C56 C61 C66 -175.5(5) . . . . ?
C59 C60 C61 C56 -0.8(9) . . . . ?
C59 C60 C61 C66 178.2(5) . . . . ?
C60 C59 C62 C64 64.3(9) . . . . ?
C58 C59 C62 C64 -114.6(8) . . . . ?
C60 C59 C62 C63 -171.7(7) . . . . ?
C58 C59 C62 C63 9.3(10) . . . . ?
C60 C59 C62 C65 -55.2(9) . . . . ?
C58 C59 C62 C65 125.8(7) . . . . ?
C56 C61 C66 C68 -93.0(7) . . . . ?
C60 C61 C66 C68 88.0(7) . . . . ?
O7 C67 C68 C69 -179.9(5) . . . . ?
C72 C67 C68 C69 -0.5(8) . . . . ?
O7 C67 C68 C66 -0.7(7) . . . . ?
C72 C67 C68 C66 178.7(5) . . . . ?
C61 C66 C68 C67 88.9(7) . . . . ?
C61 C66 C68 C69 -92.0(7) . . . . ?
C67 C68 C69 C70 -0.3(8) . . . . ?
C66 C68 C69 C70 -179.5(5) . . . . ?
C68 C69 C70 C71 -0.2(8) . . . . ?
C68 C69 C70 C73 179.4(5) . . . . ?
C69 C70 C71 C72 1.5(8) . . . . ?
C73 C70 C71 C72 -178.1(5) . . . . ?
C70 C71 C72 C67 -2.2(8) . . . . ?
C70 C71 C72 C77 174.5(5) . . . . ?
O7 C67 C72 C71 -179.0(5) . . . . ?
C68 C67 C72 C71 1.6(8) . . . . ?
O7 C67 C72 C77 4.5(8) . . . . ?
C68 C67 C72 C77 -174.9(5) . . . . ?
C71 C70 C73 C74 172.6(6) . . . . ?
C69 C70 C73 C74 -7.0(9) . . . . ?
C71 C70 C73 C75 -65.2(8) . . . . ?
C69 C70 C73 C75 115.3(7) . . . . ?
C71 C70 C73 C76 53.9(8) . . . . ?
C69 C70 C73 C76 -125.7(7) . . . . ?
C71 C72 C77 C79 -92.3(6) . . . . ?
C67 C72 C77 C79 84.1(6) . . . . ?
W1X O8 C78 C79 -128.3(5) . . . . ?
W1X O8 C78 C83 55.4(7) . . . . ?
O8 C78 C79 C80 -179.4(5) . . . . ?
C83 C78 C79 C80 -3.0(9) . . . . ?
O8 C78 C79 C77 -4.5(8) . . . . ?
C83 C78 C79 C77 172.0(5) . . . . ?
C72 C77 C79 C78 -91.1(7) . . . . ?
C72 C77 C79 C80 83.8(6) . . . . ?
C78 C79 C80 C81 0.9(9) . . . . ?
C77 C79 C80 C81 -174.1(6) . . . . ?
C79 C80 C81 C82 1.1(9) . . . . ?
C79 C80 C81 C84 178.2(6) . . . . ?
C80 C81 C82 C83 -1.2(10) . . . . ?
C84 C81 C82 C83 -178.3(6) . . . . ?
C81 C82 C83 C78 -0.7(9) . . . . ?
C81 C82 C83 C88 174.2(6) . . . . ?
O8 C78 C83 C82 179.1(5) . . . . ?
C79 C78 C83 C82 2.9(9) . . . . ?
O8 C78 C83 C88 4.2(9) . . . . ?
C79 C78 C83 C88 -172.0(5) . . . . ?
C82 C81 C84 C85 176.8(8) . . . . ?
C80 C81 C84 C85 -0.1(10) . . . . ?
C82 C81 C84 C86 54.5(9) . . . . ?
C80 C81 C84 C86 -122.5(8) . . . . ?
C82 C81 C84 C87 -62.4(9) . . . . ?
C80 C81 C84 C87 120.6(8) . . . . ?
C1 C2 C88 C83 76.9(7) . . . . ?
C3 C2 C88 C83 -105.0(7) . . . . ?
C82 C83 C88 C2 71.4(7) . . . . ?
C78 C83 C88 C2 -113.8(6) . . . . ?
O12 W1 O9 C89 94.4(6) . . . . ?
O2 W1 O9 C89 -103.0(6) . . . . ?
O11 W1 O9 C89 173.6(6) . . . . ?
O10 W1 O9 C89 6.7(5) . . . . ?
O1 W1 O9 C89 -9.9(9) . . . . ?
O12 W1 O10 C90 -81.5(5) . . . . ?
O9 W1 O10 C90 16.3(5) . . . . ?
O2 W1 O10 C90 103.8(5) . . . . ?
O11 W1 O10 C90 -37.5(10) . . . . ?
O1 W1 O10 C90 -169.5(5) . . . . ?
W1 O9 C89 C90 -26.0(9) . . . . ?
W1 O10 C90 C89 -33.1(8) . . . . ?
O9 C89 C90 O10 34.2(9) . . . . ?
O12X W1X O9X C89X 59(4) . . . . ?
O1 W1X O9X C89X 163(2) . . . . ?
O10X W1X O9X C89X -16(2) . . . . ?
O11X W1X O9X C89X 82(2) . . . . ?
O8 W1X O9X C89X -94(2) . . . . ?
O12X W1X O10X C90X -166(3) . . . . ?
O1 W1X O10X C90X -6(4) . . . . ?
O9X W1X O10X C90X -3(3) . . . . ?
O11X W1X O10X C90X -87(3) . . . . ?
O8 W1X O10X C90X 108(3) . . . . ?
W1X O9X C89X C90X 29(4) . . . . ?
W1X O10X C90X C89X 18(5) . . . . ?
O9X C89X C90X O10X -27(5) . . . . ?
O12 W1 O11 C91 13.5(6) . . . . ?
O9 W1 O11 C91 -83.7(6) . . . . ?
O2 W1 O11 C91 -175.1(6) . . . . ?
O10 W1 O11 C91 -31.5(11) . . . . ?
O1 W1 O11 C91 97.5(6) . . . . ?
O9 W1 O12 C92 103.2(7) . . . . ?
O2 W1 O12 C92 -13.8(11) . . . . ?
O11 W1 O12 C92 12.5(7) . . . . ?
O10 W1 O12 C92 -178.9(7) . . . . ?
O1 W1 O12 C92 -96.7(7) . . . . ?
W1 O11 C91 C92 -33.1(10) . . . . ?
W1 O12 C92 C91 -32.4(11) . . . . ?
O11 C91 C92 O12 37.9(11) . . . . ?
O12X W1X O11X C91X 2(3) . . . . ?
O1 W1X O11X C91X 109(3) . . . . ?
O10X W1X O11X C91X -92(3) . . . . ?
O9X W1X O11X C91X -171(3) . . . . ?
O8 W1X O11X C91X -5(4) . . . . ?
O1 W1X O12X C92X -84(5) . . . . ?
O10X W1X O12X C92X 89(5) . . . . ?
O9X W1X O12X C92X 17(6) . . . . ?
O11X W1X O12X C92X -7(4) . . . . ?
O8 W1X O12X C92X 171(5) . . . . ?
W1X O11X C91X C92X 3(6) . . . . ?
W1X O12X C92X C91X 10(8) . . . . ?
O11X C91X C92X O12X -7(7) . . . . ?
O4 W2 O13 C93 90.6(10) . . . . ?
O16 W2 O13 C93 -103.6(11) . . . . ?
O3 W2 O13 C93 8(2) . . . . ?
O14 W2 O13 C93 -14.2(10) . . . . ?
O15 W2 O13 C93 176.7(11) . . . . ?
O4 W2 O14 C94 -96.6(12) . . . . ?
O16 W2 O14 C94 87.0(12) . . . . ?
O13 W2 O14 C94 -10.5(12) . . . . ?
O3 W2 O14 C94 174.2(12) . . . . ?
O15 W2 O14 C94 36(2) . . . . ?
W2 O13 C93 C94 32.9(17) . . . . ?
W2 O14 C94 C93 28.8(19) . . . . ?
O13 C93 C94 O14 -36(2) . . . . ?
O16X W2X O13X C93X -93(2) . . . . ?
O3 W2X O13X C93X 41(3) . . . . ?
O15X W2X O13X C93X -174(2) . . . . ?
O14X W2X O13X C93X -5(2) . . . . ?
O4 W2X O13X C93X 97(2) . . . . ?
O16X W2X O14X C94X 79(2) . . . . ?
O3 W2X O14X C94X 179(2) . . . . ?
O13X W2X O14X C94X -17(2) . . . . ?
O15X W2X O14X C94X 39(5) . . . . ?
O4 W2X O14X C94X -105(2) . . . . ?
W2X O13X C93X C94X 24(4) . . . . ?
W2X O14X C94X C93X 32(4) . . . . ?
O13X C93X C94X O14X -33(4) . . . . ?
O4 W2 O15 C95 174.7(9) . . . . ?
O16 W2 O15 C95 -11.8(9) . . . . ?
O13 W2 O15 C95 85.6(10) . . . . ?
O3 W2 O15 C95 -96.8(9) . . . . ?
O14 W2 O15 C95 40.2(19) . . . . ?
O4 W2 O16 C96 12.4(18) . . . . ?
O13 W2 O16 C96 -102.0(9) . . . . ?
O3 W2 O16 C96 89.7(9) . . . . ?
O14 W2 O16 C96 179.4(9) . . . . ?
O15 W2 O16 C96 -12.4(9) . . . . ?
W2 O15 C95 C96 30.2(15) . . . . ?
W2 O16 C96 C95 30.8(14) . . . . ?
O15 C95 C96 O16 -35.8(16) . . . . ?
O16X W2X O15X C95X -13(2) . . . . ?
O3 W2X O15X C95X -110(2) . . . . ?
O13X W2X O15X C95X 83(2) . . . . ?
O14X W2X O15X C95X 28(5) . . . . ?
O4 W2X O15X C95X 173(2) . . . . ?
O3 W2X O16X C96X 90.4(19) . . . . ?
O13X W2X O16X C96X -106.0(19) . . . . ?
O15X W2X O16X C96X -14(2) . . . . ?
O14X W2X O16X C96X 174.9(19) . . . . ?
O4 W2X O16X C96X 15(4) . . . . ?
W2X O15X C95X C96X 32(3) . . . . ?
W2X O16X C96X C95X 34(3) . . . . ?
O15X C95X C96X O16X -39(3) . . . . ?
C104 C103 C104 C103 0.1(8) 2_676 . . 2_676 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O6 0.84 2.02 2.744(6) 143.8 .
O6 H6 O7 0.84 1.83 2.665(5) 176.9 .
O7 H7 O8 0.84 1.82 2.645(6) 166.1 .
O8 H8 O10 0.83(2) 1.97(5) 2.718(6) 149(9) .
O8 H8 O1 0.83(2) 2.57(7) 3.194(6) 133(8) .

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.318
_refine_diff_density_min         -2.295
_refine_diff_density_rms         0.109

_iucr_refine_instruction_details 
;
TITL cr300 in P-1
CELL 0.6884   14.8901  17.5516  22.0164 112.0219 105.3910  93.0486
ZERR    2.00   0.0011   0.0013   0.0016   0.0009   0.0010   0.0010
LATT  1
SFAC C H N O W
UNIT 206 269 7 32 4
TEMP -123
SIZE 0.18 0.08 0.03
 
ACTA 56
CONF
WPDB -1
 
OMIT -3 60
OMIT 1 -9 5
OMIT 0 -9 6
OMIT -7 9 5
L.S. 12
BOND
FMAP 2
PLAN 10
 
SIMU $W C40 > C43X O9 > C96X C29 > C32X C18 > C21X C51 > C54X C62 > C65
DELU $W C40 > C43X O9 > C96X C29 > C32X C18 > C21X C51 > C54X C62 > C65
SIMU N4 > C104
DELU N4 > C104
SIMU 0.02 C7 > C10
DELU 0.005 C7 > C10
ISOR 0.01 O11X
DFIX 1.15 0.01 N4 C103
DFIX 1.54 0.01 C103 C104
DFIX 2.69 0.01 N4 C104
DFIX 0.84 0.02 O8 H8
 
HTAB O5 O6
HTAB O6 O7
HTAB O7 O8
HTAB O8 O10
HTAB O8 O1
 
REM   EXTI    0.00027(15)  insig.
WGHT    0.032000   20.468298
FVAR       0.09219   0.83392   0.62618   0.69756   0.74402   0.64223   0.87578
PART   1
W1    5    0.396097    0.759578    0.841122    21.00000    0.03376    0.04543 =
         0.03713    0.01614    0.01894    0.00485
PART   2
W1X   5    0.400870    0.679749    0.770698   -21.00000    0.03823    0.03489 =
         0.05059    0.02322    0.02741    0.01223
PART   1
W2    5    0.211519    1.073207    0.828235    31.00000    0.08116    0.02677 =
         0.03907    0.01379    0.02600   -0.00400
PART   2
W2X   5    0.257388    1.063835    0.843340   -31.00000    0.07690    0.05673 =
         0.06649    0.00029    0.04850   -0.01824
PART   0
O1    4    0.376759    0.646163    0.836147    11.00000    0.03896    0.06716 =
         0.04588    0.02839    0.01904    0.00328
O2    4    0.328083    0.793422    0.906143    11.00000    0.03330    0.09191 =
         0.04547    0.03174    0.01638    0.00468
O3    4    0.182188    0.978578    0.847066    11.00000    0.06514    0.02963 =
         0.07163    0.01551    0.03952    0.00463
O4    4    0.143540    1.016667    0.741509    11.00000    0.10065    0.03279 =
         0.08614    0.03344    0.06843    0.02706
O5    4    0.344592    0.848946    0.594875    11.00000    0.07447    0.05037 =
         0.05855    0.03633    0.02930    0.03630
AFIX 147
H5    2    0.363245    0.804174    0.576156    11.00000   -1.50000
AFIX   0
O6    4    0.319467    0.684010    0.508060    11.00000    0.06491    0.04077 =
         0.05691    0.03265    0.03279    0.02516
AFIX 147
H6    2    0.325533    0.645747    0.522251    11.00000   -1.50000
AFIX   0
O7    4    0.345406    0.563133    0.553201    11.00000    0.06635    0.04519 =
         0.05358    0.03331    0.03067    0.02684
AFIX 147
H7    2    0.362563    0.565805    0.593606    11.00000   -1.50000
AFIX   0
O8    4    0.369126    0.567937    0.678039    11.00000    0.06336    0.03429 =
         0.06283    0.02503    0.03043    0.01222
H8    2    0.344404    0.598669    0.705844    21.00000   -1.50000
C1    1    0.317467    0.606800    0.857487    11.00000    0.04553    0.04703 =
         0.04838    0.02616    0.02674    0.01443
C2    1    0.245057    0.542152    0.809279    11.00000    0.04485    0.04743 =
         0.04488    0.02218    0.02509    0.00906
C3    1    0.185033    0.504510    0.832773    11.00000    0.04887    0.04806 =
         0.05738    0.03008    0.02264    0.00707
AFIX  43
H3    2    0.135199    0.460582    0.800091    11.00000   -1.20000
AFIX   0
C4    1    0.195716    0.529213    0.902701    11.00000    0.05356    0.06545 =
         0.06745    0.03755    0.03849    0.01276
C5    1    0.270789    0.591640    0.948493    11.00000    0.05971    0.07100 =
         0.04551    0.02683    0.03084    0.01139
AFIX  43
H5A   2    0.280426    0.608141    0.996385    11.00000   -1.20000
AFIX   0
C6    1    0.332856    0.631516    0.928264    11.00000    0.04161    0.05406 =
         0.04757    0.02033    0.02477    0.01309
C7    1    0.126960    0.492116    0.929117    11.00000    0.07647    0.09705 =
         0.09443    0.05836    0.05719    0.01450
C8    1    0.050175    0.424832    0.873143    11.00000    0.07937    0.14029 =
         0.11964    0.06906    0.05535   -0.01177
AFIX  33
H8A   2    0.009405    0.403255    0.893510    11.00000   -1.50000
H8B   2    0.078284    0.379518    0.846919    11.00000   -1.50000
H8C   2    0.012530    0.447642    0.842330    11.00000   -1.50000
AFIX   0
C9    1    0.177164    0.455644    0.977896    11.00000    0.12448    0.10505 =
         0.10215    0.06977    0.05319   -0.00134
AFIX  33
H9A   2    0.228093    0.498175    1.015472    11.00000   -1.50000
H9B   2    0.203903    0.408159    0.953115    11.00000   -1.50000
H9C   2    0.132206    0.436833    0.996882    11.00000   -1.50000
AFIX   0
C10   1    0.077262    0.563126    0.964724    11.00000    0.16897    0.10597 =
         0.25974    0.08920    0.17731    0.04643
AFIX  33
H10A  2    0.124642    0.608598    1.002705    11.00000   -1.50000
H10B  2    0.032796    0.541841    0.982769    11.00000   -1.50000
H10C  2    0.042838    0.583965    0.931275    11.00000   -1.50000
AFIX   0
C11   1    0.409423    0.702244    0.982525    11.00000    0.04918    0.06281 =
         0.04817    0.02126    0.02269    0.01452
AFIX  23
H11A  2    0.442745    0.684823    1.019194    11.00000   -1.20000
H11B  2    0.456065    0.715242    0.961547    11.00000   -1.20000
AFIX   0
C12   1    0.332014    0.824062    0.975018    11.00000    0.03846    0.04969 =
         0.04433    0.01974    0.01641    0.00117
C13   1    0.369013    0.779234    1.013720    11.00000    0.04077    0.04689 =
         0.04063    0.01769    0.01562    0.00705
C14   1    0.362805    0.805123    1.079523    11.00000    0.06461    0.06155 =
         0.03703    0.02071    0.01613    0.01409
AFIX  43
H14   2    0.385966    0.774276    1.106025    11.00000   -1.20000
AFIX   0
C15   1    0.323478    0.875414    1.108631    11.00000    0.08177    0.06794 =
         0.04137    0.00584    0.02747    0.00566
C16   1    0.294104    0.919809    1.068128    11.00000    0.06453    0.04858 =
         0.06268    0.00528    0.01784    0.00925
AFIX  43
H16   2    0.270201    0.969520    1.087277    11.00000   -1.20000
AFIX   0
C17   1    0.297921    0.895468    1.002151    11.00000    0.04270    0.04657 =
         0.05849    0.01872    0.01420   -0.00290
SAME 0.02 C18X > C21X
SAME 0.02 C18 C21 < C19
PART 1
C18   1    0.301100    0.886899    1.176983    61.00000    0.13320    0.09043 =
         0.06029    0.03418    0.06636    0.01118
C19   1    0.388028    0.882972    1.230790    61.00000    0.15757    0.20399 =
         0.05149    0.05198    0.04211    0.00250
AFIX  33
H19A  2    0.410200    0.830113    1.211671    61.00000   -1.50000
H19B  2    0.371275    0.886759    1.271853    61.00000   -1.50000
H19C  2    0.438295    0.929529    1.243314    61.00000   -1.50000
AFIX   0
C20   1    0.221397    0.819284    1.164900    61.00000    0.16547    0.14272 =
         0.08084    0.01603    0.08568   -0.03776
AFIX  33
H20A  2    0.237364    0.764220    1.142815    61.00000   -1.50000
H20B  2    0.162555    0.824771    1.135012    61.00000   -1.50000
H20C  2    0.213139    0.825483    1.209122    61.00000   -1.50000
AFIX   0
C21   1    0.270325    0.970530    1.207943    61.00000    0.24748    0.11646 =
         0.10621    0.00286    0.12637    0.04750
AFIX  33
H21A  2    0.320134    1.015668    1.216815    61.00000   -1.50000
H21B  2    0.258991    0.976742    1.251287    61.00000   -1.50000
H21C  2    0.212033    0.973034    1.175665    61.00000   -1.50000
AFIX   0
PART 2
C18X  1    0.324218    0.916969    1.180253   -61.00000    0.14124    0.09232 =
         0.03686    0.02613    0.04905    0.04299
C19X  1    0.348931    0.857193    1.214949   -61.00000    0.12554    0.11471 =
         0.05904    0.04170    0.05575    0.05578
AFIX  33
H19D  2    0.305462    0.803936    1.188077   -61.00000   -1.50000
H19E  2    0.343325    0.881195    1.261505   -61.00000   -1.50000
H19F  2    0.413934    0.847928    1.217626   -61.00000   -1.50000
AFIX   0
C20X  1    0.223895    0.933797    1.179665   -61.00000    0.17713    0.15610 =
         0.07103    0.07404    0.09395    0.10934
AFIX  33
H20D  2    0.178409    0.882083    1.150726   -61.00000   -1.50000
H20E  2    0.209117    0.976032    1.161150   -61.00000   -1.50000
H20F  2    0.220140    0.954017    1.226743   -61.00000   -1.50000
AFIX   0
C21X  1    0.392158    0.999196    1.225532   -61.00000    0.22391    0.08286 =
         0.04022   -0.00915    0.03785    0.02837
AFIX  33
H21D  2    0.457190    0.990189    1.228003   -61.00000   -1.50000
H21E  2    0.385883    1.019954    1.271936   -61.00000   -1.50000
H21F  2    0.377014    1.040231    1.205724   -61.00000   -1.50000
AFIX   0
PART 0
C22   1    0.259827    0.942264    0.957511    11.00000    0.06859    0.04936 =
         0.06331    0.02226    0.02608    0.00484
AFIX  23
H22A  2    0.273586    1.002745    0.987039    11.00000   -1.20000
H22B  2    0.294049    0.932789    0.923118    11.00000   -1.20000
AFIX   0
C23   1    0.119872    0.937326    0.864257    11.00000    0.05949    0.02833 =
         0.05978    0.02193    0.03793    0.01764
C24   1    0.155489    0.917480    0.920235    11.00000    0.04793    0.03592 =
         0.06252    0.02019    0.02413    0.00894
C25   1    0.091929    0.877493    0.939868    11.00000    0.05716    0.04929 =
         0.05922    0.03175    0.02402    0.01362
AFIX  43
H25   2    0.115423    0.864165    0.978554    11.00000   -1.20000
AFIX   0
C26   1   -0.003514    0.856655    0.905261    11.00000    0.05417    0.05134 =
         0.06678    0.03559    0.03678    0.02033
C27   1   -0.035291    0.875574    0.848022    11.00000    0.04871    0.05671 =
         0.05469    0.03363    0.03098    0.02471
AFIX  43
H27   2   -0.100653    0.860544    0.822642    11.00000   -1.20000
AFIX   0
C28   1    0.024931    0.915540    0.826692    11.00000    0.06103    0.04085 =
         0.06089    0.03229    0.04192    0.02673
SAME 0.02 C29 C30X > C32X
SAME 0.02 C29 C32 < C30
C29   1   -0.073838    0.813830    0.928619    11.00000    0.05993    0.08655 =
         0.07651    0.05860    0.03989    0.01882
PART 1
C30   1   -0.130888    0.732307    0.868344    51.00000    0.07957    0.08425 =
         0.12600    0.05488    0.05441    0.00543
AFIX  33
H30A  2   -0.164209    0.744641    0.829193    51.00000   -1.50000
H30B  2   -0.176914    0.706929    0.882848    51.00000   -1.50000
H30C  2   -0.087794    0.693546    0.854690    51.00000   -1.50000
AFIX   0
C31   1   -0.025307    0.791066    0.988015    51.00000    0.07846    0.20161 =
         0.14553    0.14709    0.03418    0.01055
AFIX  33
H31A  2    0.019200    0.753755    0.974590    51.00000   -1.50000
H31B  2   -0.072872    0.762898    0.999459    51.00000   -1.50000
H31C  2    0.009024    0.841875    1.028271    51.00000   -1.50000
AFIX   0
C32   1   -0.146149    0.871271    0.946010    51.00000    0.06749    0.10214 =
         0.11596    0.04911    0.06504    0.02049
AFIX  33
H32A  2   -0.175580    0.884555    0.906589    51.00000   -1.50000
H32B  2   -0.114002    0.922896    0.986175    51.00000   -1.50000
H32C  2   -0.194924    0.842951    0.956343    51.00000   -1.50000
AFIX   0
PART 2
C30X  1   -0.034530    0.739715    0.940213   -51.00000    0.05689    0.07479 =
         0.10053    0.05767    0.03285    0.00250
AFIX  33
H30D  2   -0.040887    0.694498    0.895643   -51.00000   -1.50000
H30E  2   -0.069939    0.720048    0.964743   -51.00000   -1.50000
H30F  2    0.032362    0.757224    0.967664   -51.00000   -1.50000
AFIX   0
C31X  1   -0.061220    0.881584    1.001232   -51.00000    0.12356    0.08321 =
         0.12626    0.03233    0.10208   -0.00256
AFIX  33
H31D  2    0.006227    0.898840    1.027221   -51.00000   -1.50000
H31E  2   -0.094059    0.858935    1.025515   -51.00000   -1.50000
H31F  2   -0.087842    0.929872    0.996930   -51.00000   -1.50000
AFIX   0
C32X  1   -0.174431    0.786489    0.883851   -51.00000    0.05734    0.14314 =
         0.12463    0.09686    0.04951    0.02806
AFIX  33
H32D  2   -0.178791    0.738779    0.841162   -51.00000   -1.50000
H32E  2   -0.197388    0.832527    0.872861   -51.00000   -1.50000
H32F  2   -0.213123    0.770222    0.908153   -51.00000   -1.50000
AFIX   0
PART 0
C33   1   -0.010552    0.934737    0.763913    11.00000    0.07136    0.05621 =
         0.07379    0.04533    0.04967    0.04051
AFIX  23
H33A  2    0.003036    0.995876    0.778409    11.00000   -1.20000
H33B  2   -0.080070    0.917316    0.745349    11.00000   -1.20000
AFIX   0
C34   1    0.104070    0.935217    0.696384    11.00000    0.07355    0.03693 =
         0.06182    0.03250    0.04231    0.02599
C35   1    0.031967    0.892871    0.706131    11.00000    0.06058    0.05337 =
         0.06090    0.04295    0.03729    0.03295
C36   1   -0.006088    0.811557    0.658168    11.00000    0.04636    0.06077 =
         0.06081    0.04294    0.02784    0.01773
AFIX  43
H36   2   -0.055330    0.781153    0.664169    11.00000   -1.20000
AFIX   0
C37   1    0.025615    0.773381    0.601765    11.00000    0.05890    0.05383 =
         0.05769    0.03900    0.03023    0.01724
C38   1    0.097517    0.819852    0.594182    11.00000    0.06003    0.04934 =
         0.05233    0.03510    0.03538    0.02253
AFIX  43
H38   2    0.119661    0.794873    0.555740    11.00000   -1.20000
AFIX   0
C39   1    0.137959    0.900706    0.640197    11.00000    0.05911    0.03600 =
         0.05599    0.03388    0.03528    0.02251
SAME 0.02 C40 C43 < C41
SAME 0.02 C40 C41X > C43X
C40   1   -0.020521    0.684883    0.547656    11.00000    0.07456    0.06425 =
         0.05753    0.02671    0.02786   -0.00076
PART 1
C41   1   -0.016919    0.624679    0.584910    41.00000    0.13345    0.05179 =
         0.09084    0.02631    0.05533   -0.00436
AFIX  33
H41A  2   -0.042177    0.647888    0.623637    41.00000   -1.50000
H41B  2    0.048699    0.618019    0.602073    41.00000   -1.50000
H41C  2   -0.055014    0.570240    0.552465    41.00000   -1.50000
AFIX   0
C42   1    0.016628    0.651053    0.490200    41.00000    0.11959    0.05835 =
         0.07324    0.01240    0.05166    0.01276
AFIX  33
H42A  2   -0.018466    0.594909    0.459343    41.00000   -1.50000
H42B  2    0.083646    0.648282    0.507472    41.00000   -1.50000
H42C  2    0.009814    0.687100    0.464947    41.00000   -1.50000
AFIX   0
C43   1   -0.130011    0.684197    0.517926    41.00000    0.07764    0.08423 =
         0.09823    0.01414    0.03434   -0.00994
AFIX  33
H43A  2   -0.156311    0.707378    0.556097    41.00000   -1.50000
H43B  2   -0.162290    0.626754    0.488527    41.00000   -1.50000
H43C  2   -0.139129    0.718035    0.490770    41.00000   -1.50000
AFIX   0
PART 2
C41X  1   -0.092326    0.640489    0.565624   -41.00000    0.06237    0.07777 =
         0.08166    0.03607    0.02637   -0.00815
AFIX  33
H41D  2   -0.143375    0.672857    0.571524   -41.00000   -1.50000
H41E  2   -0.061792    0.634661    0.608568   -41.00000   -1.50000
H41F  2   -0.118479    0.585098    0.528457   -41.00000   -1.50000
AFIX   0
C42X  1    0.060968    0.640260    0.536690   -41.00000    0.05775    0.03008 =
         0.07479    0.01071    0.01351   -0.01963
AFIX  33
H42D  2    0.036793    0.583055    0.502089   -41.00000   -1.50000
H42E  2    0.098273    0.639014    0.580177   -41.00000   -1.50000
H42F  2    0.100975    0.669613    0.520652   -41.00000   -1.50000
AFIX   0
C43X  1   -0.065038    0.694344    0.478459   -41.00000    0.09915    0.05696 =
         0.06424    0.02659    0.02860    0.02350
AFIX  33
H43D  2   -0.119588    0.722809    0.481406   -41.00000   -1.50000
H43E  2   -0.085543    0.639010    0.440431   -41.00000   -1.50000
H43F  2   -0.017836    0.727134    0.470244   -41.00000   -1.50000
AFIX   0
PART 0
C44   1    0.214988    0.953590    0.632562    11.00000    0.06753    0.03397 =
         0.05962    0.02740    0.03825    0.01648
AFIX  23
H44A  2    0.201208    1.011095    0.645131    11.00000   -1.20000
H44B  2    0.275933    0.956160    0.665832    11.00000   -1.20000
AFIX   0
C45   1    0.292204    0.872065    0.544812    11.00000    0.05177    0.03953 =
         0.05687    0.03201    0.02901    0.01676
C46   1    0.226224    0.922960    0.561510    11.00000    0.05601    0.03338 =
         0.06099    0.02957    0.03697    0.01853
C47   1    0.172024    0.946923    0.512178    11.00000    0.05299    0.03691 =
         0.06424    0.03510    0.03719    0.02212
AFIX  43
H47   2    0.126913    0.981642    0.523423    11.00000   -1.20000
AFIX   0
C48   1    0.181786    0.921547    0.446515    11.00000    0.05331    0.04156 =
         0.05997    0.03558    0.03136    0.02130
C49   1    0.250178    0.872869    0.432488    11.00000    0.05345    0.04292 =
         0.05374    0.03278    0.03389    0.01685
AFIX  43
H49   2    0.258299    0.855304    0.388175    11.00000   -1.20000
AFIX   0
C50   1    0.306988    0.848982    0.480731    11.00000    0.05052    0.03604 =
         0.05775    0.02908    0.03412    0.01944
SAME 0.02 C51 C52X > C54X
SAME 0.02 C51 C54 < C52
C51   1    0.119215    0.951256    0.394348    11.00000    0.06214    0.06325 =
         0.06720    0.04463    0.03065    0.03205
PART 1
C52   1    0.139401    1.045117    0.422232    71.00000    0.11608    0.06586 =
         0.12967    0.07179   -0.02713   -0.00430
AFIX  33
H52A  2    0.129757    1.068821    0.467553    71.00000   -1.50000
H52B  2    0.096583    1.064075    0.390686    71.00000   -1.50000
H52C  2    0.204986    1.063478    0.426586    71.00000   -1.50000
AFIX   0
C53   1    0.015156    0.926163    0.385902    71.00000    0.05812    0.06175 =
         0.06967    0.03001    0.01986    0.02870
AFIX  33
H53A  2   -0.000923    0.865234    0.367068    71.00000   -1.50000
H53B  2   -0.024682    0.946934    0.354388    71.00000   -1.50000
H53C  2    0.004443    0.950253    0.430842    71.00000   -1.50000
AFIX   0
C54   1    0.133241    0.911930    0.324257    71.00000    0.12513    0.19445 =
         0.08795    0.10482    0.06603    0.10302
AFIX  33
H54A  2    0.120699    0.851052    0.307799    71.00000   -1.50000
H54B  2    0.198489    0.930090    0.327753    71.00000   -1.50000
H54C  2    0.089619    0.929176    0.291817    71.00000   -1.50000
AFIX   0
PART 2
C52X  1    0.191395    1.020308    0.400747   -71.00000    0.05214    0.05836 =
         0.14453    0.06666   -0.00214    0.02288
AFIX  33
H52D  2    0.209029    1.064445    0.447326   -71.00000   -1.50000
H52E  2    0.164148    1.043371    0.367090   -71.00000   -1.50000
H52F  2    0.247682    0.997758    0.391964   -71.00000   -1.50000
AFIX   0
C53X  1    0.031847    0.984663    0.407551   -71.00000    0.09789    0.08426 =
         0.10532    0.04996    0.06323    0.05633
AFIX  33
H53D  2   -0.018587    0.938062    0.394606   -71.00000   -1.50000
H53E  2    0.011163    1.017014    0.380077   -71.00000   -1.50000
H53F  2    0.046196    1.020620    0.456548   -71.00000   -1.50000
AFIX   0
C54X  1    0.094404    0.884467    0.321849   -71.00000    0.04617    0.05989 =
         0.06843    0.04714    0.02354    0.03463
AFIX  33
H54D  2    0.045730    0.839948    0.315562   -71.00000   -1.50000
H54E  2    0.150975    0.861321    0.314481   -71.00000   -1.50000
H54F  2    0.070463    0.908938    0.288616   -71.00000   -1.50000
AFIX   0
PART 0
C55   1    0.383831    0.798565    0.462292    11.00000    0.05018    0.04158 =
         0.06330    0.03089    0.03476    0.02271
AFIX  23
H55A  2    0.417706    0.824123    0.439682    11.00000   -1.20000
H55B  2    0.430103    0.802142    0.505310    11.00000   -1.20000
AFIX   0
C56   1    0.312849    0.652460    0.438870    11.00000    0.04573    0.03866 =
         0.05364    0.03060    0.02838    0.02438
C57   1    0.346893    0.708067    0.415500    11.00000    0.04116    0.04157 =
         0.06571    0.03193    0.03281    0.02344
C58   1    0.342932    0.677178    0.345914    11.00000    0.04577    0.05571 =
         0.06336    0.04155    0.02887    0.02146
AFIX  43
H58   2    0.366719    0.714157    0.329312    11.00000   -1.20000
AFIX   0
C59   1    0.305691    0.594721    0.300059    11.00000    0.04508    0.05120 =
         0.05247    0.02963    0.02313    0.01525
C60   1    0.269245    0.542858    0.325650    11.00000    0.04380    0.04468 =
         0.05244    0.02455    0.01536    0.01064
AFIX  43
H60   2    0.241840    0.486724    0.295301    11.00000   -1.20000
AFIX   0
C61   1    0.271583    0.570528    0.394448    11.00000    0.03726    0.04581 =
         0.05725    0.03544    0.02123    0.01868
C62   1    0.301490    0.559398    0.224153    11.00000    0.06415    0.07615 =
         0.05126    0.03281    0.02284    0.01179
C63   1    0.356545    0.619753    0.206705    11.00000    0.13141    0.08962 =
         0.05786    0.03425    0.04801    0.00692
AFIX  33
H63A  2    0.351662    0.594402    0.157747    11.00000   -1.50000
H63B  2    0.423116    0.632169    0.234569    11.00000   -1.50000
H63C  2    0.330265    0.671508    0.216578    11.00000   -1.50000
AFIX   0
C64   1    0.199033    0.535202    0.179675    11.00000    0.07742    0.22125 =
         0.06181    0.06615    0.01192    0.01017
AFIX  33
H64A  2    0.195845    0.512952    0.130999    11.00000   -1.50000
H64B  2    0.168164    0.584433    0.190308    11.00000   -1.50000
H64C  2    0.166783    0.492561    0.188933    11.00000   -1.50000
AFIX   0
C65   1    0.349686    0.481327    0.208097    11.00000    0.13275    0.08310 =
         0.07307    0.02525    0.06042    0.03572
AFIX  33
H65A  2    0.347489    0.458905    0.159614    11.00000   -1.50000
H65B  2    0.316412    0.438928    0.217036    11.00000   -1.50000
H65C  2    0.415686    0.496697    0.237470    11.00000   -1.50000
AFIX   0
C66   1    0.227675    0.510651    0.417724    11.00000    0.04628    0.04346 =
         0.05938    0.03174    0.02832    0.01674
AFIX  23
H66A  2    0.204520    0.542997    0.456391    11.00000   -1.20000
H66B  2    0.172453    0.473133    0.379342    11.00000   -1.20000
AFIX   0
C67   1    0.352769    0.485448    0.508085    11.00000    0.04325    0.04017 =
         0.05393    0.03047    0.02846    0.01598
C68   1    0.295524    0.458250    0.440551    11.00000    0.04089    0.04206 =
         0.05945    0.03584    0.02634    0.01583
C69   1    0.300008    0.380652    0.393209    11.00000    0.04129    0.04808 =
         0.05051    0.02945    0.02200    0.01275
AFIX  43
H69   2    0.260642    0.361690    0.346867    11.00000   -1.20000
AFIX   0
C70   1    0.360341    0.330063    0.411684    11.00000    0.04612    0.03879 =
         0.05688    0.03206    0.02019    0.01061
C71   1    0.416670    0.360139    0.479573    11.00000    0.04520    0.04398 =
         0.05725    0.03267    0.02505    0.01610
AFIX  43
H71   2    0.459477    0.326769    0.492754    11.00000   -1.20000
AFIX   0
C72   1    0.414104    0.436338    0.529474    11.00000    0.03757    0.04185 =
         0.05180    0.03212    0.02301    0.01375
C73   1    0.364737    0.243741    0.359579    11.00000    0.06211    0.03931 =
         0.06214    0.02250    0.02019    0.01872
C74   1    0.288797    0.219015    0.291350    11.00000    0.07130    0.05283 =
         0.07509    0.01864    0.01607    0.02067
AFIX 137
H74A  2    0.226786    0.221603    0.298775    11.00000   -1.50000
H74B  2    0.290410    0.162030    0.260767    11.00000   -1.50000
H74C  2    0.299917    0.257366    0.270232    11.00000   -1.50000
AFIX   0
C75   1    0.462281    0.244239    0.349420    11.00000    0.06838    0.06775 =
         0.07229    0.01707    0.02311    0.02850
AFIX 137
H75A  2    0.473907    0.287126    0.332682    11.00000   -1.50000
H75B  2    0.464876    0.189512    0.315658    11.00000   -1.50000
H75C  2    0.510655    0.256397    0.393399    11.00000   -1.50000
AFIX   0
C76   1    0.348403    0.178283    0.388750    11.00000    0.13104    0.04601 =
         0.09008    0.03475    0.02865    0.01744
AFIX 137
H76A  2    0.393468    0.195379    0.434890    11.00000   -1.50000
H76B  2    0.357631    0.123906    0.358418    11.00000   -1.50000
H76C  2    0.283772    0.174138    0.391403    11.00000   -1.50000
AFIX   0
C77   1    0.472220    0.461137    0.604450    11.00000    0.03982    0.04195 =
         0.05730    0.03103    0.02372    0.01362
AFIX  23
H77A  2    0.528867    0.433942    0.606543    11.00000   -1.20000
H77B  2    0.493600    0.522292    0.627069    11.00000   -1.20000
AFIX   0
C78   1    0.359709    0.487979    0.676098    11.00000    0.04279    0.03634 =
         0.04275    0.02274    0.01517    0.00992
C79   1    0.412835    0.434798    0.642061    11.00000    0.04354    0.03983 =
         0.04329    0.02535    0.01671    0.00914
C80   1    0.405178    0.353339    0.638112    11.00000    0.04899    0.04567 =
         0.04990    0.02846    0.02086    0.01469
AFIX  43
H80   2    0.441994    0.316786    0.615512    11.00000   -1.20000
AFIX   0
C81   1    0.344983    0.324264    0.666434    11.00000    0.05611    0.03906 =
         0.05221    0.02439    0.02005    0.00310
C82   1    0.291121    0.378792    0.697922    11.00000    0.04674    0.05001 =
         0.04735    0.02815    0.01866    0.00295
AFIX  43
H82   2    0.248820    0.359460    0.716669    11.00000   -1.20000
AFIX   0
C83   1    0.296113    0.460006    0.703306    11.00000    0.04135    0.04075 =
         0.03761    0.01890    0.01401    0.00401
C84   1    0.334247    0.232688    0.660193    11.00000    0.06611    0.04603 =
         0.08107    0.04560    0.02974    0.01494
C85   1    0.394393    0.182366    0.621279    11.00000    0.16432    0.05351 =
         0.16410    0.06656    0.11149    0.05261
AFIX 137
H85A  2    0.461114    0.207319    0.645464    11.00000   -1.50000
H85B  2    0.377289    0.181677    0.574891    11.00000   -1.50000
H85C  2    0.384157    0.125152    0.618002    11.00000   -1.50000
AFIX   0
C86   1    0.230753    0.193060    0.625203    11.00000    0.09308    0.04378 =
         0.16079    0.04365    0.01491    0.00504
AFIX 137
H86A  2    0.210185    0.193694    0.579285    11.00000   -1.50000
H86B  2    0.192677    0.224591    0.652778    11.00000   -1.50000
H86C  2    0.222608    0.135323    0.620966    11.00000   -1.50000
AFIX   0
C87   1    0.362225    0.233362    0.732479    11.00000    0.13333    0.08361 =
         0.10184    0.07580    0.04429    0.02349
AFIX 137
H87A  2    0.348605    0.176438    0.729152    11.00000   -1.50000
H87B  2    0.326055    0.268999    0.759425    11.00000   -1.50000
H87C  2    0.429938    0.255081    0.755169    11.00000   -1.50000
AFIX   0
C88   1    0.228328    0.513758    0.732462    11.00000    0.04522    0.04461 =
         0.04352    0.02054    0.02088    0.00785
AFIX  23
H88A  2    0.231934    0.563859    0.722101    11.00000   -1.20000
H88B  2    0.163223    0.482055    0.708033    11.00000   -1.20000
AFIX   0
PART 1
O9    4    0.375215    0.852825    0.818769    21.00000    0.05959    0.04786 =
         0.04325    0.02428    0.02287    0.01636
O10   4    0.307798    0.707607    0.748505    21.00000    0.04745    0.04952 =
         0.03820    0.01961    0.01933    0.01198
C89   1    0.305950    0.843705    0.756859    21.00000    0.08294    0.05706 =
         0.04918    0.02653    0.02383    0.02515
AFIX  23
H89A  2    0.326847    0.882614    0.738427    21.00000   -1.20000
H89B  2    0.245232    0.855869    0.765472    21.00000   -1.20000
AFIX   0
C90   1    0.294466    0.755531    0.706931    21.00000    0.05763    0.05671 =
         0.04910    0.02695    0.02329    0.02128
AFIX  23
H90A  2    0.230657    0.737324    0.672685    21.00000   -1.20000
H90B  2    0.342275    0.749299    0.682347    21.00000   -1.20000
AFIX   0
PART 2
O9X   4    0.287240    0.719563    0.777286   -21.00000    0.04003    0.02591 =
         0.04510    0.01350    0.02763    0.01352
O10X  4    0.383780    0.730661    0.707960   -21.00000    0.06422    0.03524 =
         0.05760    0.02951    0.03738    0.01787
C89X  1    0.259720    0.779942    0.751465   -21.00000    0.05829    0.02907 =
         0.05852    0.01726    0.02814    0.02118
AFIX  23
H89C  2    0.284183    0.836775    0.788085   -21.00000   -1.20000
H89D  2    0.189932    0.772740    0.734418   -21.00000   -1.20000
AFIX   0
C90X  1    0.300830    0.767297    0.693354   -21.00000    0.06400    0.03781 =
         0.06630    0.03478    0.03314    0.01950
AFIX  23
H90C  2    0.254620    0.729726    0.648749   -21.00000   -1.20000
H90D  2    0.317790    0.821301    0.691149   -21.00000   -1.20000
AFIX   0
PART 1
O11   4    0.502232    0.823282    0.919480    21.00000    0.03981    0.05366 =
         0.04595    0.02008    0.01839    0.00250
O12   4    0.496458    0.731922    0.804468    21.00000    0.04729    0.04970 =
         0.05362    0.02229    0.03137    0.01325
C91   1    0.591668    0.834212    0.910099    21.00000    0.04066    0.06895 =
         0.06617    0.02171    0.01840   -0.00393
AFIX  23
H91A  2    0.643223    0.842615    0.952273    21.00000   -1.20000
H91B  2    0.599764    0.882779    0.898311    21.00000   -1.20000
AFIX   0
C92   1    0.591185    0.754103    0.851107    21.00000    0.03720    0.09937 =
         0.06724    0.01799    0.03115    0.00530
AFIX  23
H92A  2    0.637425    0.762822    0.828283    21.00000   -1.20000
H92B  2    0.607044    0.709822    0.867708    21.00000   -1.20000
AFIX   0
PART 2
O11X  4    0.463796    0.781090    0.854832   -21.00000    0.03879    0.01922 =
         0.05464    0.02442    0.00760    0.00596
O12X  4    0.526552    0.674168    0.779546   -21.00000    0.03704    0.05538 =
         0.06228    0.02550    0.02478    0.00957
C91X  1    0.562448    0.801277    0.878438   -21.00000    0.04064    0.06311 =
         0.06936    0.01215    0.01447    0.01393
AFIX  23
H91C  2    0.586608    0.800847    0.924741   -21.00000   -1.20000
H91D  2    0.582291    0.857951    0.882046   -21.00000   -1.20000
AFIX   0
C92X  1    0.602582    0.739056    0.829323   -21.00000    0.04501    0.08346 =
         0.06900    0.00279    0.01883    0.00729
AFIX  23
H92C  2    0.633205    0.766292    0.806145   -21.00000   -1.20000
H92D  2    0.650608    0.715582    0.854478   -21.00000   -1.20000
AFIX   0
SAME 0.02 O9 > C90
SAME 0.02 O9X > C90X
SAME 0.02 O11 > C92
SAME 0.02 O11X > C92X
SAME 0.02 O13X > C94X
SAME 0.02 O15 > C96
SAME 0.02 O15X > C96X
PART 1
O13   4    0.214580    1.172500    0.811810    31.00000    0.19784    0.02495 =
         0.06097    0.02333    0.06477    0.01270
O14   4    0.122988    1.127247    0.872031    31.00000    0.14449    0.04513 =
         0.05530    0.02762    0.05493    0.03583
C93   1    0.143334    1.220074    0.822535    31.00000    0.24780    0.04374 =
         0.08325    0.03756    0.08854    0.05203
AFIX  23
H93A  2    0.088101    1.199486    0.780378    31.00000   -1.20000
H93B  2    0.166744    1.279291    0.834339    31.00000   -1.20000
AFIX   0
C94   1    0.115559    1.211384    0.881794    31.00000    0.23493    0.04854 =
         0.09102    0.03441    0.09476    0.05478
AFIX  23
H94A  2    0.159141    1.250903    0.926827    31.00000   -1.20000
H94B  2    0.050169    1.221516    0.879314    31.00000   -1.20000
AFIX   0
PART 2
O13X  4    0.287544    1.164299    0.835041   -31.00000    0.20017    0.06952 =
         0.09185    0.01273    0.10191   -0.04734
O14X  4    0.196411    1.137264    0.904053   -31.00000    0.19389    0.04028 =
         0.10183    0.02253    0.11848    0.00370
C93X  1    0.250089    1.234999    0.867229   -31.00000    0.25650    0.06190 =
         0.10295    0.02863    0.10966   -0.02087
AFIX  23
H93C  2    0.192911    1.239120    0.834035   -31.00000   -1.20000
H93D  2    0.297182    1.286133    0.884080   -31.00000   -1.20000
AFIX   0
C94X  1    0.225341    1.226373    0.926710   -31.00000    0.25073    0.04051 =
         0.11278    0.03058    0.12445    0.01376
AFIX  23
H94C  2    0.280790    1.248298    0.968757   -31.00000   -1.20000
H94D  2    0.173184    1.256759    0.936434   -31.00000   -1.20000
AFIX   0
PART 1
O15   4    0.319756    1.047806    0.797380    31.00000    0.05530    0.06050 =
         0.05420    0.02698    0.01088   -0.01355
O16   4    0.307835    1.115251    0.913131    31.00000    0.11169    0.06419 =
         0.05019    0.02094    0.01396   -0.04189
C95   1    0.410138    1.083485    0.845190    31.00000    0.06601    0.11137 =
         0.07040    0.04464    0.00150   -0.03314
AFIX  23
H95A  2    0.431677    1.138144    0.845727    31.00000   -1.20000
H95B  2    0.456436    1.046439    0.833560    31.00000   -1.20000
AFIX   0
C96   1    0.399716    1.093963    0.914465    31.00000    0.08969    0.09721 =
         0.06158    0.03784   -0.00488   -0.05485
AFIX  23
H96A  2    0.404859    1.041477    0.921185    31.00000   -1.20000
H96B  2    0.449353    1.138842    0.952318    31.00000   -1.20000
AFIX   0
PART 2
O15X  4    0.342164    1.011241    0.797607   -31.00000    0.04073    0.14692 =
         0.05058   -0.00117    0.01678   -0.00758
O16X  4    0.360646    1.083924    0.918806   -31.00000    0.08986    0.11098 =
         0.05430   -0.00238    0.02510   -0.07393
C95X  1    0.438158    1.026150    0.836280   -31.00000    0.04701    0.20259 =
         0.06696    0.01776    0.00771   -0.01553
AFIX  23
H95C  2    0.472477    1.076907    0.837590   -31.00000   -1.20000
H95D  2    0.469076    0.978181    0.816787   -31.00000   -1.20000
AFIX   0
C96X  1    0.435360    1.037658    0.907465   -31.00000    0.08199    0.18253 =
         0.05979    0.01607   -0.00620   -0.03615
AFIX  23
H96C  2    0.422358    0.982940    0.909559   -31.00000   -1.20000
H96D  2    0.496379    1.068794    0.942631   -31.00000   -1.20000
AFIX   0
PART 0
SAME 0.03 N4 > C104
N1    3   -0.067064    0.696776    0.295503    11.00000    0.07085    0.08794 =
         0.14406    0.04650    0.01806    0.01398
C97   1    0.004493    0.682475    0.320521    11.00000    0.06001    0.05947 =
         0.10101    0.03318    0.03354    0.01028
C98   1    0.093087    0.667188    0.350578    11.00000    0.05939    0.09824 =
         0.12948    0.05484    0.03871    0.03194
AFIX 137
H98A  2    0.085056    0.615963    0.358083    11.00000   -1.50000
H98B  2    0.124342    0.714118    0.394805    11.00000   -1.50000
H98C  2    0.131919    0.660775    0.319900    11.00000   -1.50000
AFIX   0
N2    3    0.028219    0.437403    0.262186    11.00000    0.09237    0.16037 =
         0.14664    0.07478   -0.00755   -0.03318
C99   1   -0.025342    0.377484    0.236881    11.00000    0.07008    0.10866 =
         0.09824    0.04712    0.01529   -0.00202
C100  1   -0.097177    0.305862    0.205620    11.00000    0.05786    0.05623 =
         0.18826    0.01567    0.04618    0.01193
AFIX 137
H10D  2   -0.142187    0.313402    0.231935    11.00000   -1.50000
H10E  2   -0.068607    0.256664    0.205034    11.00000   -1.50000
H10F  2   -0.130327    0.298077    0.158311    11.00000   -1.50000
AFIX   0
N3    3    0.424977    0.427775    0.032990    11.00000    0.15196    0.27527 =
         0.19840    0.11333    0.09508    0.14029
C101  1    0.482884    0.491663    0.074535    11.00000    0.12956    0.29046 =
         0.12693    0.12539    0.05272    0.07611
C102  1    0.554539    0.549389    0.119857    11.00000    0.11660    0.20881 =
         0.10945   -0.03691   -0.02165    0.09300
AFIX 137
H10G  2    0.560628    0.551490    0.165909    11.00000   -1.50000
H10H  2    0.543784    0.603648    0.119042    11.00000   -1.50000
H10I  2    0.612713    0.536135    0.108462    11.00000   -1.50000
AFIX   0
N4    3    0.437046    0.996872    0.418751    10.50000    0.20263    0.18260 =
         0.19120    0.09349   -0.04361   -0.03713
C103  1    0.480397    1.004505    0.473274    10.50000    0.18744    0.11884 =
         0.17660    0.05422   -0.04535   -0.03341
C104  1    0.532298    0.999814    0.541654    10.50000    0.12214    0.06068 =
         0.14568    0.03926    0.02764   -0.01295
 
HKLF 4
 
REM  cr300 in P-1
REM R1 =  0.0763 for  20519 Fo > 4sig(Fo)  and  0.1172 for all  31223 data
REM   1435 parameters refined using   1062 restraints
 
END  
     
WGHT      0.0322     20.3919 
REM Highest difference peak  1.318,  deepest hole -2.295,  1-sigma level  0.109
Q1    1   0.0259  0.5579  0.5140  11.00000  0.05    1.32
Q2    1   0.3684  0.7223  0.8334  11.00000  0.05    1.30
Q3    1  -0.0173  0.6160  0.5065  11.00000  0.05    1.26
Q4    1   0.3147  1.2929  1.0230  11.00000  0.05    1.19
Q5    1   0.1765  1.0521  0.8356  11.00000  0.05    1.15
Q6    1   0.3603  1.3388  0.9341  11.00000  0.05    0.98
Q7    1   0.2013  1.0308  0.7836  11.00000  0.05    0.94
Q8    1   0.2571  0.9652  1.0016  11.00000  0.05    0.93
Q9    1   0.3781  0.7926  0.8710  11.00000  0.05    0.92
Q10   1   0.2025  1.0742  0.5086  11.00000  0.05    0.88
;



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_database_code_depnum_ccdc_archive 'CCDC 989597'
#######################################################################
#
#                 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_2


_vrf_PLAT015_2                   
;
RESPONSE: The large unit cell leads to an enormous number of observed
reflections. These are from the CIF to enusre file sizes are 
manageable.
;



_vrf_PLAT043_2                   
;
RESPONSE: The structure contains regions of space in which there is 
disordered solvent. These was modelled using the SQUEEZE routine. 
One acetonitrile molecules was identified within the calixarene
cavity. A second molecule was identified by the SQUEEZE routine
but not crystallographically resolved. (CH3CN, mass 41) 
;

_vrf_CHEMW03_2                   
;
RESPONSE: The structure contains regions of space in which there is 
disordered solvent. These was modelled using the SQUEEZE routine. 
One acetonitrile molecules was identified within the calixarene
cavity. A second molecule was identified by the SQUEEZE routine
but not crystallographically resolved. (CH3CN, mass 41) 
;




_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H96 O14 W2, 2(C2 H3 N)'
_chemical_formula_sum            'C78 H102 N2 O14 W2'
_chemical_formula_weight         1659.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0057 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0099 0.0055 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.6034 6.3255 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   42.531(6)
_cell_length_b                   14.431(2)
_cell_length_c                   25.556(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.4406(17)
_cell_angle_gamma                90
_cell_volume                     15374(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    39843
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      30.96

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             6752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.671
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   'SADABS v2012/1, Sheldrick, G.M., (2012)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6710
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Daresbury Laboratory Station 9.8'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker SMART APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95194
_diffrn_reflns_av_unetI/netI     0.1158
_diffrn_reflns_av_R_equivalents  0.1768
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.535
_diffrn_reflns_theta_max         30.971
_diffrn_reflns_theta_full        23.741
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             27094
_reflns_number_gt                22156
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.107 0.250 283 48 ' '
2 0.500 0.107 0.750 283 48 ' '
3 0.000 0.393 0.250 283 48 ' '
4 0.449 0.244 0.340 9 1 ' '
5 0.551 0.244 0.160 9 1 ' '
6 0.051 0.255 0.660 9 1 ' '
7 0.949 0.255 0.840 9 1 ' '
8 0.000 0.607 0.750 283 48 ' '
9 0.051 0.744 0.160 9 1 ' '
10 0.949 0.744 0.340 9 1 ' '
11 0.449 0.755 0.840 9 1 ' '
12 0.551 0.755 0.660 9 1 ' '
_platon_squeeze_details          ?



_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+336.0451P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         27094
_refine_ls_number_parameters     899
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.2037
_refine_ls_wR_factor_gt          0.1962
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_restrained_S_all      1.223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.20824(2) 0.29662(2) 0.23583(2) 0.02635(9) Uani 1 1 d . . . . .
W2 W 0.20353(2) 0.02856(2) -0.06717(2) 0.02294(8) Uani 1 1 d . . . . .
O1 O 0.17397(14) 0.3341(6) 0.1839(2) 0.0366(15) Uani 1 1 d . . . . .
O2 O 0.17902(13) 0.2204(5) 0.2646(2) 0.0349(14) Uani 1 1 d . . . . .
O3 O 0.17976(17) 0.0616(5) 0.1429(2) 0.0400(15) Uani 1 1 d D . . . .
H3 H 0.187(2) 0.106(6) 0.163(4) 0.060 Uiso 1 1 d D U . . .
O4 O 0.16708(12) 0.0001(5) -0.04077(18) 0.0283(12) Uani 1 1 d . . . . .
O5 O 0.17615(12) 0.1052(4) -0.11849(19) 0.0265(11) Uani 1 1 d . . . . .
O6 O 0.17608(14) 0.2620(4) 0.0033(2) 0.0306(12) Uani 1 1 d D . . . .
H6 H 0.184(2) 0.228(7) -0.017(3) 0.046 Uiso 1 1 d D U . . .
C1 C 0.14571(16) 0.3723(7) 0.1577(3) 0.0289(16) Uani 1 1 d . . . . .
C2 C 0.14387(16) 0.4004(6) 0.1045(3) 0.0239(14) Uani 1 1 d . . . . .
C3 C 0.11478(17) 0.4312(7) 0.0769(3) 0.0304(16) Uani 1 1 d . . . . .
H3A H 0.1128 0.4490 0.0406 0.036 Uiso 1 1 calc R U . . .
C4 C 0.08798(19) 0.4370(8) 0.1004(3) 0.0364(19) Uani 1 1 d . . . . .
C5 C 0.09116(19) 0.4109(8) 0.1534(4) 0.040(2) Uani 1 1 d . . . . .
H5 H 0.0732 0.4159 0.1700 0.048 Uiso 1 1 calc R U . . .
C6 C 0.11977(19) 0.3780(8) 0.1826(3) 0.0363(19) Uani 1 1 d . . . . .
C7 C 0.0549(2) 0.4691(9) 0.0692(4) 0.056(3) Uani 1 1 d D U . . .
C8 C 0.0574(3) 0.5043(13) 0.0136(4) 0.078(4) Uani 1 1 d D U . . .
H8A H 0.0724 0.5563 0.0171 0.117 Uiso 1 1 calc R U . . .
H8B H 0.0362 0.5248 -0.0053 0.117 Uiso 1 1 calc R U . . .
H8C H 0.0650 0.4542 -0.0065 0.117 Uiso 1 1 calc R U . . .
C9 C 0.0415(3) 0.5448(11) 0.0988(5) 0.068(3) Uani 1 1 d D U . . .
H9A H 0.0560 0.5982 0.1030 0.102 Uiso 1 1 calc R U . . .
H9B H 0.0393 0.5221 0.1340 0.102 Uiso 1 1 calc R U . . .
H9C H 0.0204 0.5634 0.0785 0.102 Uiso 1 1 calc R U . . .
C10 C 0.0326(3) 0.3850(10) 0.0624(6) 0.082(4) Uani 1 1 d D U . . .
H10A H 0.0124 0.4007 0.0381 0.123 Uiso 1 1 calc R U . . .
H10B H 0.0281 0.3671 0.0972 0.123 Uiso 1 1 calc R U . . .
H10C H 0.0429 0.3332 0.0476 0.123 Uiso 1 1 calc R U . . .
C11 C 0.1235(2) 0.3423(9) 0.2396(3) 0.043(3) Uani 1 1 d . . . . .
H11A H 0.1061 0.3676 0.2561 0.052 Uiso 1 1 calc R U . . .
H11B H 0.1443 0.3630 0.2610 0.052 Uiso 1 1 calc R U . . .
C12 C 0.14909(19) 0.1784(8) 0.2482(3) 0.036(2) Uani 1 1 d . . . . .
C13 C 0.12193(19) 0.2360(8) 0.2388(3) 0.038(2) Uani 1 1 d . . . . .
C14 C 0.0919(2) 0.1934(9) 0.2243(3) 0.046(3) Uani 1 1 d . . . . .
H14 H 0.0732 0.2309 0.2185 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0886(2) 0.0983(11) 0.2180(4) 0.056(4) Uani 1 1 d . . . . .
C16 C 0.1162(2) 0.0450(9) 0.2283(3) 0.044(3) Uani 1 1 d . . . . .
H16 H 0.1145 -0.0205 0.2249 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1469(2) 0.0850(8) 0.2437(3) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.0553(2) 0.0556(9) 0.1985(4) 0.057(3) Uani 1 1 d D U . . .
C19 C 0.0469(4) -0.0128(15) 0.2375(7) 0.060(5) Uani 0.576(17) 1 d D U P A 1
H19A H 0.0483 0.0173 0.2723 0.090 Uiso 0.576(17) 1 calc R U P A 1
H19B H 0.0250 -0.0352 0.2247 0.090 Uiso 0.576(17) 1 calc R U P A 1
H19C H 0.0619 -0.0651 0.2411 0.090 Uiso 0.576(17) 1 calc R U P A 1
C20 C 0.0537(4) 0.0146(17) 0.1438(6) 0.062(5) Uani 0.576(17) 1 d D U P A 1
H20A H 0.0594 0.0620 0.1199 0.093 Uiso 0.576(17) 1 calc R U P A 1
H20B H 0.0688 -0.0374 0.1461 0.093 Uiso 0.576(17) 1 calc R U P A 1
H20C H 0.0319 -0.0075 0.1297 0.093 Uiso 0.576(17) 1 calc R U P A 1
C21 C 0.0269(4) 0.1278(14) 0.1883(9) 0.063(5) Uani 0.576(17) 1 d D U P A 1
H21A H 0.0310 0.1748 0.1628 0.095 Uiso 0.576(17) 1 calc R U P A 1
H21B H 0.0067 0.0957 0.1736 0.095 Uiso 0.576(17) 1 calc R U P A 1
H21C H 0.0252 0.1578 0.2220 0.095 Uiso 0.576(17) 1 calc R U P A 1
C19X C 0.0589(8) -0.0528(13) 0.2005(12) 0.064(8) Uiso 0.424(17) 1 d D . P A 2
H19D H 0.0698 -0.0718 0.2363 0.095 Uiso 0.424(17) 1 calc R U P A 2
H19E H 0.0375 -0.0814 0.1922 0.095 Uiso 0.424(17) 1 calc R U P A 2
H19F H 0.0714 -0.0729 0.1742 0.095 Uiso 0.424(17) 1 calc R U P A 2
C20X C 0.0392(8) 0.088(2) 0.1462(9) 0.084(12) Uiso 0.424(17) 1 d D . P A 2
H20D H 0.0182 0.0579 0.1364 0.126 Uiso 0.424(17) 1 calc R U P A 2
H20E H 0.0363 0.1553 0.1473 0.126 Uiso 0.424(17) 1 calc R U P A 2
H20F H 0.0522 0.0727 0.1198 0.126 Uiso 0.424(17) 1 calc R U P A 2
C21X C 0.0370(7) 0.073(2) 0.2441(9) 0.060(8) Uiso 0.424(17) 1 d D . P A 2
H21D H 0.0496 0.0491 0.2777 0.090 Uiso 0.424(17) 1 calc R U P A 2
H21E H 0.0336 0.1397 0.2476 0.090 Uiso 0.424(17) 1 calc R U P A 2
H21F H 0.0162 0.0413 0.2361 0.090 Uiso 0.424(17) 1 calc R U P A 2
C22 C 0.1758(2) 0.0205(7) 0.2521(3) 0.036(2) Uani 1 1 d . . . . .
H22A H 0.1954 0.0573 0.2523 0.043 Uiso 1 1 calc R U . . .
H22B H 0.1780 -0.0104 0.2872 0.043 Uiso 1 1 calc R U . . .
C23 C 0.17326(18) -0.0260(7) 0.1560(3) 0.0295(16) Uani 1 1 d . . . . .
C24 C 0.17257(19) -0.0521(7) 0.2088(3) 0.0296(16) Uani 1 1 d . . . . .
C25 C 0.16630(19) -0.1438(7) 0.2192(3) 0.0341(19) Uani 1 1 d . . . . .
H25 H 0.1662 -0.1615 0.2550 0.041 Uiso 1 1 calc R U . . .
C26 C 0.16013(19) -0.2108(7) 0.1795(3) 0.0314(18) Uani 1 1 d . . . . .
C27 C 0.15994(17) -0.1814(7) 0.1274(3) 0.0298(16) Uani 1 1 d . . . . .
H27 H 0.1553 -0.2253 0.0992 0.036 Uiso 1 1 calc R U . . .
C28 C 0.16627(16) -0.0901(6) 0.1151(3) 0.0246(14) Uani 1 1 d . . . . .
C29 C 0.1536(2) -0.3128(8) 0.1902(3) 0.040(2) Uani 1 1 d . . . . .
C30 C 0.1543(4) -0.3323(10) 0.2471(4) 0.064(4) Uani 1 1 d . . . . .
H30A H 0.1533 -0.3994 0.2524 0.096 Uiso 1 1 calc R U . . .
H30B H 0.1359 -0.3025 0.2579 0.096 Uiso 1 1 calc R U . . .
H30C H 0.1743 -0.3081 0.2687 0.096 Uiso 1 1 calc R U . . .
C31 C 0.1797(3) -0.3746(11) 0.1725(5) 0.065(4) Uani 1 1 d . . . . .
H31A H 0.2010 -0.3539 0.1906 0.097 Uiso 1 1 calc R U . . .
H31B H 0.1779 -0.3696 0.1338 0.097 Uiso 1 1 calc R U . . .
H31C H 0.1765 -0.4393 0.1820 0.097 Uiso 1 1 calc R U . . .
C32 C 0.1218(4) -0.3436(11) 0.1553(6) 0.081(5) Uani 1 1 d . . . . .
H32A H 0.1196 -0.4109 0.1578 0.121 Uiso 1 1 calc R U . . .
H32B H 0.1214 -0.3262 0.1181 0.121 Uiso 1 1 calc R U . . .
H32C H 0.1039 -0.3132 0.1677 0.121 Uiso 1 1 calc R U . . .
C33 C 0.16790(17) -0.0627(7) 0.0587(3) 0.0305(17) Uani 1 1 d . . . . .
H33A H 0.1848 -0.1006 0.0474 0.037 Uiso 1 1 calc R U . . .
H33B H 0.1750 0.0027 0.0594 0.037 Uiso 1 1 calc R U . . .
C34 C 0.13967(16) -0.0425(6) -0.0348(3) 0.0219(13) Uani 1 1 d . . . . .
C35 C 0.13749(15) -0.0717(5) 0.0161(2) 0.0211(12) Uani 1 1 d . . . . .
C36 C 0.10827(16) -0.1087(6) 0.0231(3) 0.0260(15) Uani 1 1 d . . . . .
H36 H 0.1061 -0.1302 0.0574 0.031 Uiso 1 1 calc R U . . .
C37 C 0.08218(17) -0.1144(6) -0.0194(3) 0.0283(15) Uani 1 1 d . . . . .
C38 C 0.08625(18) -0.0880(7) -0.0696(3) 0.0324(17) Uani 1 1 d . . . . .
H38 H 0.0689 -0.0963 -0.0990 0.039 Uiso 1 1 calc R U . . .
C39 C 0.11466(17) -0.0498(6) -0.0790(3) 0.0245(14) Uani 1 1 d . . . . .
C40 C 0.04979(19) -0.1547(7) -0.0111(4) 0.049(2) Uani 1 1 d D U . . .
C41 C 0.0389(4) -0.2303(13) -0.0541(6) 0.066(4) Uani 0.718(15) 1 d D U P B 1
H41A H 0.0381 -0.2039 -0.0896 0.099 Uiso 0.718(15) 1 calc R U P B 1
H41B H 0.0542 -0.2819 -0.0484 0.099 Uiso 0.718(15) 1 calc R U P B 1
H41C H 0.0175 -0.2528 -0.0514 0.099 Uiso 0.718(15) 1 calc R U P B 1
C42 C 0.0507(3) -0.1964(13) 0.0411(6) 0.059(4) Uani 0.718(15) 1 d D U P B 1
H42A H 0.0670 -0.2452 0.0473 0.089 Uiso 0.718(15) 1 calc R U P B 1
H42B H 0.0559 -0.1489 0.0688 0.089 Uiso 0.718(15) 1 calc R U P B 1
H42C H 0.0296 -0.2232 0.0423 0.089 Uiso 0.718(15) 1 calc R U P B 1
C43 C 0.0251(3) -0.0788(12) -0.0234(9) 0.070(5) Uani 0.718(15) 1 d D U P B 1
H43A H 0.0254 -0.0530 -0.0588 0.105 Uiso 0.718(15) 1 calc R U P B 1
H43B H 0.0038 -0.1042 -0.0230 0.105 Uiso 0.718(15) 1 calc R U P B 1
H43C H 0.0301 -0.0299 0.0035 0.105 Uiso 0.718(15) 1 calc R U P B 1
C41X C 0.0533(8) -0.2603(12) 0.0000(13) 0.065(8) Uani 0.282(15) 1 d D U P B 2
H41D H 0.0565 -0.2923 -0.0324 0.098 Uiso 0.282(15) 1 calc R U P B 2
H41E H 0.0718 -0.2715 0.0289 0.098 Uiso 0.282(15) 1 calc R U P B 2
H41F H 0.0338 -0.2838 0.0103 0.098 Uiso 0.282(15) 1 calc R U P B 2
C42X C 0.0450(7) -0.110(2) 0.0378(8) 0.062(8) Uani 0.282(15) 1 d D U P B 2
H42D H 0.0643 -0.1179 0.0658 0.092 Uiso 0.282(15) 1 calc R U P B 2
H42E H 0.0411 -0.0435 0.0312 0.092 Uiso 0.282(15) 1 calc R U P B 2
H42F H 0.0266 -0.1377 0.0495 0.092 Uiso 0.282(15) 1 calc R U P B 2
C43X C 0.0210(4) -0.145(2) -0.0558(8) 0.052(7) Uani 0.282(15) 1 d D U P B 2
H43D H 0.0253 -0.1759 -0.0878 0.079 Uiso 0.282(15) 1 calc R U P B 2
H43E H 0.0023 -0.1731 -0.0453 0.079 Uiso 0.282(15) 1 calc R U P B 2
H43F H 0.0168 -0.0789 -0.0635 0.079 Uiso 0.282(15) 1 calc R U P B 2
C44 C 0.11921(19) -0.0146(6) -0.1322(3) 0.0276(15) Uani 1 1 d . . . . .
H44A H 0.1019 -0.0390 -0.1606 0.033 Uiso 1 1 calc R U . . .
H44B H 0.1399 -0.0372 -0.1392 0.033 Uiso 1 1 calc R U . . .
C45 C 0.14643(18) 0.1457(6) -0.1243(3) 0.0240(13) Uani 1 1 d . . . . .
C46 C 0.11875(18) 0.0912(6) -0.1337(3) 0.0278(16) Uani 1 1 d . . . . .
C47 C 0.08868(18) 0.1371(7) -0.1427(3) 0.0321(17) Uani 1 1 d . . . . .
H47 H 0.0697 0.1006 -0.1491 0.038 Uiso 1 1 calc R U . . .
C48 C 0.0857(2) 0.2327(8) -0.1427(3) 0.037(2) Uani 1 1 d . . . . .
C49 C 0.11384(19) 0.2820(7) -0.1315(3) 0.0328(17) Uani 1 1 d . . . . .
H49 H 0.1124 0.3476 -0.1304 0.039 Uiso 1 1 calc R U . . .
C50 C 0.14428(18) 0.2430(7) -0.1217(3) 0.0286(16) Uani 1 1 d . . . . .
C51 C 0.0528(2) 0.2791(10) -0.1549(5) 0.055(3) Uani 1 1 d . . . . .
C52 C 0.0251(2) 0.2097(11) -0.1628(7) 0.081(5) Uani 1 1 d . . . . .
H52A H 0.0276 0.1683 -0.1318 0.121 Uiso 1 1 calc R U . . .
H52B H 0.0252 0.1731 -0.1951 0.121 Uiso 1 1 calc R U . . .
H52C H 0.0047 0.2432 -0.1666 0.121 Uiso 1 1 calc R U . . .
C53 C 0.0503(4) 0.3288(14) -0.2087(6) 0.092(6) Uani 1 1 d . . . . .
H53A H 0.0487 0.2828 -0.2373 0.138 Uiso 1 1 calc R U . . .
H53B H 0.0694 0.3672 -0.2078 0.138 Uiso 1 1 calc R U . . .
H53C H 0.0311 0.3682 -0.2153 0.138 Uiso 1 1 calc R U . . .
C54 C 0.0501(3) 0.3473(12) -0.1104(7) 0.079(5) Uani 1 1 d . . . . .
H54A H 0.0291 0.3778 -0.1185 0.119 Uiso 1 1 calc R U . . .
H54B H 0.0671 0.3941 -0.1078 0.119 Uiso 1 1 calc R U . . .
H54C H 0.0524 0.3140 -0.0765 0.119 Uiso 1 1 calc R U . . .
C55 C 0.17364(18) 0.3035(6) -0.1087(3) 0.0263(15) Uani 1 1 d . . . . .
H55A H 0.1770 0.3343 -0.1418 0.032 Uiso 1 1 calc R U . . .
H55B H 0.1926 0.2640 -0.0955 0.032 Uiso 1 1 calc R U . . .
C56 C 0.17279(16) 0.3528(6) -0.0137(3) 0.0249(14) Uani 1 1 d . . . . .
C57 C 0.17131(15) 0.3768(6) -0.0672(3) 0.0234(13) Uani 1 1 d . . . . .
C58 C 0.16737(18) 0.4692(7) -0.0815(3) 0.0306(16) Uani 1 1 d . . . . .
H58 H 0.1659 0.4859 -0.1178 0.037 Uiso 1 1 calc R U . . .
C59 C 0.1654(2) 0.5390(7) -0.0441(3) 0.0342(18) Uani 1 1 d . . . . .
C60 C 0.1673(2) 0.5118(6) 0.0085(3) 0.0301(16) Uani 1 1 d . . . . .
H60 H 0.1663 0.5578 0.0347 0.036 Uiso 1 1 calc R U . . .
C61 C 0.17077(17) 0.4200(7) 0.0241(3) 0.0275(16) Uani 1 1 d . . . . .
C62 C 0.1617(3) 0.6408(7) -0.0575(4) 0.045(2) Uani 1 1 d . . . . .
C63 C 0.1619(4) 0.6641(9) -0.1152(5) 0.070(4) Uani 1 1 d . . . . .
H63A H 0.1421 0.6413 -0.1379 0.106 Uiso 1 1 calc R U . . .
H63B H 0.1804 0.6346 -0.1258 0.106 Uiso 1 1 calc R U . . .
H63C H 0.1633 0.7314 -0.1192 0.106 Uiso 1 1 calc R U . . .
C64 C 0.1908(4) 0.6984(8) -0.0244(6) 0.069(4) Uani 1 1 d . . . . .
H64A H 0.1889 0.7634 -0.0357 0.104 Uiso 1 1 calc R U . . .
H64B H 0.2110 0.6730 -0.0307 0.104 Uiso 1 1 calc R U . . .
H64C H 0.1903 0.6944 0.0138 0.104 Uiso 1 1 calc R U . . .
C65 C 0.1327(4) 0.6821(10) -0.0402(5) 0.067(4) Uani 1 1 d . . . . .
H65A H 0.1132 0.6526 -0.0600 0.101 Uiso 1 1 calc R U . . .
H65B H 0.1319 0.7488 -0.0474 0.101 Uiso 1 1 calc R U . . .
H65C H 0.1343 0.6716 -0.0019 0.101 Uiso 1 1 calc R U . . .
C66 C 0.17423(18) 0.3927(7) 0.0823(3) 0.0304(17) Uani 1 1 d . . . . .
H66A H 0.1819 0.3279 0.0865 0.037 Uiso 1 1 calc R U . . .
H66B H 0.1909 0.4323 0.1040 0.037 Uiso 1 1 calc R U . . .
O7 O 0.20771(16) 0.4150(5) 0.2701(3) 0.0377(14) Uani 1 1 d . . . . .
C67 C 0.2353(3) 0.4384(10) 0.3084(5) 0.059(3) Uani 1 1 d . . . . .
H67A H 0.2298 0.4834 0.3344 0.071 Uiso 1 1 calc R U . . .
H67B H 0.2517 0.4666 0.2908 0.071 Uiso 1 1 calc R U . . .
C68 C 0.2480(3) 0.3499(9) 0.3364(4) 0.051(3) Uani 1 1 d . . . . .
H68A H 0.2715 0.3537 0.3488 0.061 Uiso 1 1 calc R U . . .
H68B H 0.2380 0.3390 0.3677 0.061 Uiso 1 1 calc R U . . .
O8 O 0.24002(14) 0.2774(5) 0.2987(2) 0.0355(13) Uani 1 1 d . . . . .
O9 O 0.23782(13) 0.3426(5) 0.1959(2) 0.0313(13) Uani 1 1 d . . . . .
C69 C 0.2525(3) 0.2852(9) 0.1644(5) 0.056(3) Uani 1 1 d . . . . .
H69A H 0.2755 0.3014 0.1688 0.067 Uiso 1 1 calc R U . . .
H69B H 0.2423 0.2931 0.1263 0.067 Uiso 1 1 calc R U . . .
C70 C 0.2491(3) 0.1860(9) 0.1813(5) 0.052(3) Uani 1 1 d . . . . .
H70A H 0.2457 0.1441 0.1501 0.062 Uiso 1 1 calc R U . . .
H70B H 0.2684 0.1658 0.2070 0.062 Uiso 1 1 calc R U . . .
O10 O 0.22173(14) 0.1856(5) 0.2057(2) 0.0332(12) Uani 1 1 d D . . . .
O11 O 0.20104(15) -0.0916(5) -0.0975(2) 0.0362(13) Uani 1 1 d . . . . .
C71 C 0.2281(3) -0.1229(9) -0.1178(5) 0.054(3) Uani 1 1 d . . . . .
H71A H 0.2209 -0.1654 -0.1482 0.065 Uiso 1 1 calc R U . . .
H71B H 0.2429 -0.1573 -0.0897 0.065 Uiso 1 1 calc R U . . .
C72 C 0.2447(2) -0.0437(10) -0.1353(4) 0.053(3) Uani 1 1 d . . . . .
H72A H 0.2682 -0.0543 -0.1274 0.063 Uiso 1 1 calc R U . . .
H72B H 0.2376 -0.0341 -0.1742 0.063 Uiso 1 1 calc R U . . .
O12 O 0.23678(14) 0.0363(5) -0.1062(2) 0.0339(13) Uani 1 1 d . . . . .
O13 O 0.23049(13) -0.0179(4) -0.0035(2) 0.0302(12) Uani 1 1 d . . . . .
C73 C 0.2437(2) 0.0445(8) 0.0379(4) 0.041(2) Uani 1 1 d . . . . .
H73A H 0.2654 0.0237 0.0558 0.049 Uiso 1 1 calc R U . . .
H73B H 0.2299 0.0478 0.0649 0.049 Uiso 1 1 calc R U . . .
C74 C 0.2456(2) 0.1361(7) 0.0129(4) 0.040(2) Uani 1 1 d . . . . .
H74A H 0.2452 0.1861 0.0392 0.048 Uiso 1 1 calc R U . . .
H74B H 0.2656 0.1414 -0.0010 0.048 Uiso 1 1 calc R U . . .
O14 O 0.21835(12) 0.1428(4) -0.0296(2) 0.0282(11) Uani 1 1 d D . . . .
N1 N 0.0580(5) 0.162(2) -0.0005(12) 0.178(10) Uani 1 1 d . U . . .
C75 C 0.0823(5) 0.1667(15) 0.0228(12) 0.118(7) Uani 1 1 d . U . . .
C76 C 0.1137(4) 0.1645(14) 0.0601(11) 0.124(7) Uani 1 1 d . U . . .
H76A H 0.1134 0.1167 0.0872 0.186 Uiso 1 1 calc R U . . .
H76B H 0.1179 0.2250 0.0775 0.186 Uiso 1 1 calc R U . . .
H76C H 0.1306 0.1504 0.0402 0.186 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1 1.847(6) . ?
W1 O9 1.890(5) . ?
W1 O8 1.904(5) . ?
W1 O2 1.913(6) . ?
W1 O10 1.914(7) . ?
W1 O7 1.922(7) . ?
W2 O4 1.855(5) . ?
W2 O12 1.889(5) . ?
W2 O11 1.894(7) . ?
W2 O13 1.916(6) . ?
W2 O5 1.922(5) . ?
W2 O14 1.948(6) . ?
O1 C1 1.370(9) . ?
O2 C12 1.397(9) . ?
O3 C23 1.350(11) . ?
O3 H3 0.84(2) . ?
O4 C34 1.353(8) . ?
O5 C45 1.374(9) . ?
O6 C56 1.379(10) . ?
O6 H6 0.83(2) . ?
C1 C6 1.381(10) . ?
C1 C2 1.404(10) . ?
C2 C3 1.371(9) . ?
C2 C66 1.514(10) . ?
C3 C4 1.393(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(13) . ?
C4 C7 1.544(12) . ?
C5 C6 1.380(12) . ?
C5 H5 0.9500 . ?
C6 C11 1.523(12) . ?
C7 C9 1.503(15) . ?
C7 C10 1.530(13) . ?
C7 C8 1.531(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.535(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.355(15) . ?
C12 C13 1.405(15) . ?
C13 C14 1.400(12) . ?
C14 C15 1.386(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(18) . ?
C15 C18 1.532(13) . ?
C16 C17 1.409(12) . ?
C16 H16 0.9500 . ?
C17 C22 1.522(15) . ?
C18 C20X 1.454(19) . ?
C18 C19 1.496(14) . ?
C18 C20 1.508(16) . ?
C18 C21X 1.546(15) . ?
C18 C19X 1.571(16) . ?
C18 C21 1.581(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.510(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.385(11) . ?
C23 C24 1.406(10) . ?
C24 C25 1.386(13) . ?
C25 C26 1.389(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(10) . ?
C26 C29 1.532(14) . ?
C27 C28 1.392(13) . ?
C27 H27 0.9500 . ?
C28 C33 1.508(10) . ?
C29 C30 1.475(14) . ?
C29 C32 1.532(15) . ?
C29 C31 1.558(17) . ?
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 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.523(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.388(9) . ?
C34 C39 1.393(9) . ?
C35 C36 1.397(9) . ?
C36 C37 1.394(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(11) . ?
C37 C40 1.549(11) . ?
C38 C39 1.391(11) . ?
C38 H38 0.9500 . ?
C39 C44 1.500(10) . ?
C40 C42 1.458(17) . ?
C40 C42X 1.459(17) . ?
C40 C43 1.506(14) . ?
C40 C43X 1.506(14) . ?
C40 C41 1.551(15) . ?
C40 C41X 1.552(15) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X H42D 0.9800 . ?
C42X H42E 0.9800 . ?
C42X H42F 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44 C46 1.527(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.397(11) . ?
C45 C50 1.409(12) . ?
C46 C47 1.418(11) . ?
C47 C48 1.385(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.372(13) . ?
C48 C51 1.527(13) . ?
C49 C50 1.388(11) . ?
C49 H49 0.9500 . ?
C50 C55 1.506(11) . ?
C51 C54 1.525(18) . ?
C51 C52 1.530(17) . ?
C51 C53 1.54(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.516(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.383(11) . ?
C56 C57 1.400(9) . ?
C57 C58 1.383(12) . ?
C58 C59 1.401(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.388(11) . ?
C59 C62 1.510(14) . ?
C60 C61 1.382(12) . ?
C60 H60 0.9500 . ?
C61 C66 1.518(10) . ?
C62 C65 1.511(16) . ?
C62 C63 1.513(14) . ?
C62 C64 1.589(17) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
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 0.9900 . ?
C66 H66B 0.9900 . ?
O7 C67 1.413(13) . ?
C67 C68 1.509(18) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O8 1.417(13) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
O9 C69 1.389(14) . ?
C69 C70 1.512(17) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 O10 1.424(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O11 C71 1.425(12) . ?
C71 C72 1.460(18) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 O12 1.448(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
O13 C73 1.419(11) . ?
C73 C74 1.477(14) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 O14 1.425(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
N1 C75 1.09(3) . ?
C75 C76 1.48(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 W1 O9 91.4(2) . . ?
O1 W1 O8 167.5(3) . . ?
O9 W1 O8 94.0(2) . . ?
O1 W1 O2 88.0(3) . . ?
O9 W1 O2 164.2(3) . . ?
O8 W1 O2 89.9(2) . . ?
O1 W1 O10 102.3(3) . . ?
O9 W1 O10 78.0(3) . . ?
O8 W1 O10 89.9(3) . . ?
O2 W1 O10 86.7(3) . . ?
O1 W1 O7 89.3(3) . . ?
O9 W1 O7 90.2(3) . . ?
O8 W1 O7 79.4(3) . . ?
O2 W1 O7 105.6(3) . . ?
O10 W1 O7 163.5(3) . . ?
O4 W2 O12 166.5(3) . . ?
O4 W2 O11 87.9(3) . . ?
O12 W2 O11 79.9(3) . . ?
O4 W2 O13 90.9(2) . . ?
O12 W2 O13 94.8(3) . . ?
O11 W2 O13 90.1(3) . . ?
O4 W2 O5 86.5(2) . . ?
O12 W2 O5 91.2(2) . . ?
O11 W2 O5 105.7(3) . . ?
O13 W2 O5 163.8(3) . . ?
O4 W2 O14 102.7(3) . . ?
O12 W2 O14 90.4(3) . . ?
O11 W2 O14 164.3(2) . . ?
O13 W2 O14 78.3(2) . . ?
O5 W2 O14 86.7(2) . . ?
C1 O1 W1 163.7(5) . . ?
C12 O2 W1 139.2(5) . . ?
C23 O3 H3 129(9) . . ?
C34 O4 W2 160.4(5) . . ?
C45 O5 W2 137.6(4) . . ?
C56 O6 H6 113(8) . . ?
O1 C1 C6 120.1(7) . . ?
O1 C1 C2 117.7(6) . . ?
C6 C1 C2 122.1(7) . . ?
C3 C2 C1 117.6(7) . . ?
C3 C2 C66 125.4(6) . . ?
C1 C2 C66 116.9(6) . . ?
C2 C3 C4 121.9(7) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C5 C4 C3 118.4(8) . . ?
C5 C4 C7 119.3(8) . . ?
C3 C4 C7 122.3(8) . . ?
C6 C5 C4 121.8(8) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 118.1(8) . . ?
C5 C6 C11 123.2(7) . . ?
C1 C6 C11 118.6(8) . . ?
C9 C7 C10 110.2(10) . . ?
C9 C7 C8 109.1(10) . . ?
C10 C7 C8 108.2(10) . . ?
C9 C7 C4 110.9(8) . . ?
C10 C7 C4 107.6(9) . . ?
C8 C7 C4 110.9(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 109.2(8) . . ?
C6 C11 H11A 109.8 . . ?
C13 C11 H11A 109.8 . . ?
C6 C11 H11B 109.8 . . ?
C13 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C17 C12 O2 120.0(9) . . ?
C17 C12 C13 122.3(8) . . ?
O2 C12 C13 117.7(9) . . ?
C14 C13 C12 117.5(11) . . ?
C14 C13 C11 118.5(10) . . ?
C12 C13 C11 123.9(8) . . ?
C15 C14 C13 122.2(11) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 117.7(9) . . ?
C14 C15 C18 120.1(12) . . ?
C16 C15 C18 122.1(12) . . ?
C15 C16 C17 121.9(11) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C16 118.5(10) . . ?
C12 C17 C22 123.8(8) . . ?
C16 C17 C22 117.7(10) . . ?
C19 C18 C20 112.8(13) . . ?
C20X C18 C15 114.1(18) . . ?
C19 C18 C15 112.1(10) . . ?
C20 C18 C15 109.3(10) . . ?
C20X C18 C21X 115.1(16) . . ?
C15 C18 C21X 105.0(14) . . ?
C20X C18 C19X 112.0(16) . . ?
C15 C18 C19X 108.3(15) . . ?
C21X C18 C19X 101.4(15) . . ?
C19 C18 C21 105.5(12) . . ?
C20 C18 C21 102.2(11) . . ?
C15 C18 C21 114.6(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19X H19D 109.5 . . ?
C18 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18 C20X H20D 109.5 . . ?
C18 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18 C21X H21D 109.5 . . ?
C18 C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18 C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C24 C22 C17 111.6(6) . . ?
C24 C22 H22A 109.3 . . ?
C17 C22 H22A 109.3 . . ?
C24 C22 H22B 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
O3 C23 C28 117.5(7) . . ?
O3 C23 C24 122.2(8) . . ?
C28 C23 C24 120.2(8) . . ?
C25 C24 C23 118.8(7) . . ?
C25 C24 C22 120.9(7) . . ?
C23 C24 C22 120.0(8) . . ?
C24 C25 C26 122.6(7) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C27 116.7(9) . . ?
C25 C26 C29 123.6(7) . . ?
C27 C26 C29 119.7(8) . . ?
C28 C27 C26 122.6(8) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C23 C28 C27 118.9(6) . . ?
C23 C28 C33 120.1(8) . . ?
C27 C28 C33 120.8(7) . . ?
C30 C29 C26 113.0(9) . . ?
C30 C29 C32 111.2(10) . . ?
C26 C29 C32 110.2(9) . . ?
C30 C29 C31 107.4(10) . . ?
C26 C29 C31 109.5(9) . . ?
C32 C29 C31 105.2(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 117.9(6) . . ?
C28 C33 H33A 107.8 . . ?
C35 C33 H33A 107.8 . . ?
C28 C33 H33B 107.8 . . ?
C35 C33 H33B 107.8 . . ?
H33A C33 H33B 107.2 . . ?
O4 C34 C35 117.5(6) . . ?
O4 C34 C39 118.7(6) . . ?
C35 C34 C39 123.7(6) . . ?
C34 C35 C36 117.6(6) . . ?
C34 C35 C33 116.1(6) . . ?
C36 C35 C33 126.2(6) . . ?
C37 C36 C35 120.8(7) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 118.8(7) . . ?
C38 C37 C40 120.6(7) . . ?
C36 C37 C40 120.5(7) . . ?
C37 C38 C39 122.8(7) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C34 116.1(6) . . ?
C38 C39 C44 124.2(6) . . ?
C34 C39 C44 119.6(7) . . ?
C42 C40 C43 112.4(11) . . ?
C42X C40 C43X 112.2(11) . . ?
C42 C40 C37 114.8(8) . . ?
C42X C40 C37 103.2(15) . . ?
C43 C40 C37 107.4(9) . . ?
C43X C40 C37 118.1(12) . . ?
C42 C40 C41 107.9(11) . . ?
C43 C40 C41 105.4(12) . . ?
C37 C40 C41 108.4(9) . . ?
C42X C40 C41X 107.7(11) . . ?
C43X C40 C41X 105.4(12) . . ?
C37 C40 C41X 109.8(15) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41X H41D 109.5 . . ?
C40 C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40 C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40 C42X H42D 109.5 . . ?
C40 C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40 C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40 C43X H43D 109.5 . . ?
C40 C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40 C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C39 C44 C46 111.0(6) . . ?
C39 C44 H44A 109.4 . . ?
C46 C44 H44A 109.4 . . ?
C39 C44 H44B 109.4 . . ?
C46 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
O5 C45 C46 120.3(7) . . ?
O5 C45 C50 119.1(7) . . ?
C46 C45 C50 120.6(7) . . ?
C45 C46 C47 117.8(8) . . ?
C45 C46 C44 123.6(7) . . ?
C47 C46 C44 118.5(7) . . ?
C48 C47 C46 123.0(8) . . ?
C48 C47 H47 118.5 . . ?
C46 C47 H47 118.5 . . ?
C49 C48 C47 116.2(8) . . ?
C49 C48 C51 122.7(10) . . ?
C47 C48 C51 121.1(9) . . ?
C48 C49 C50 124.8(9) . . ?
C48 C49 H49 117.6 . . ?
C50 C49 H49 117.6 . . ?
C49 C50 C45 117.5(8) . . ?
C49 C50 C55 120.5(8) . . ?
C45 C50 C55 121.9(7) . . ?
C54 C51 C48 109.4(9) . . ?
C54 C51 C52 110.6(12) . . ?
C48 C51 C52 113.0(11) . . ?
C54 C51 C53 111.3(14) . . ?
C48 C51 C53 106.6(10) . . ?
C52 C51 C53 105.8(12) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 C57 113.1(6) . . ?
C50 C55 H55A 109.0 . . ?
C57 C55 H55A 109.0 . . ?
C50 C55 H55B 109.0 . . ?
C57 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
O6 C56 C61 117.7(7) . . ?
O6 C56 C57 121.6(7) . . ?
C61 C56 C57 120.8(8) . . ?
C58 C57 C56 118.4(7) . . ?
C58 C57 C55 120.6(6) . . ?
C56 C57 C55 121.0(7) . . ?
C57 C58 C59 122.3(7) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C60 C59 C58 117.2(9) . . ?
C60 C59 C62 118.6(8) . . ?
C58 C59 C62 124.3(8) . . ?
C61 C60 C59 122.2(8) . . ?
C61 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
C60 C61 C56 119.3(7) . . ?
C60 C61 C66 121.0(7) . . ?
C56 C61 C66 119.6(8) . . ?
C59 C62 C65 111.9(10) . . ?
C59 C62 C63 114.6(9) . . ?
C65 C62 C63 111.2(10) . . ?
C59 C62 C64 110.6(9) . . ?
C65 C62 C64 103.4(11) . . ?
C63 C62 C64 104.4(11) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C2 C66 C61 115.1(6) . . ?
C2 C66 H66A 108.5 . . ?
C61 C66 H66A 108.5 . . ?
C2 C66 H66B 108.5 . . ?
C61 C66 H66B 108.5 . . ?
H66A C66 H66B 107.5 . . ?
C67 O7 W1 116.4(7) . . ?
O7 C67 C68 107.1(10) . . ?
O7 C67 H67A 110.3 . . ?
C68 C67 H67A 110.3 . . ?
O7 C67 H67B 110.3 . . ?
C68 C67 H67B 110.3 . . ?
H67A C67 H67B 108.5 . . ?
O8 C68 C67 106.8(8) . . ?
O8 C68 H68A 110.4 . . ?
C67 C68 H68A 110.4 . . ?
O8 C68 H68B 110.4 . . ?
C67 C68 H68B 110.4 . . ?
H68A C68 H68B 108.6 . . ?
C68 O8 W1 119.9(6) . . ?
C69 O9 W1 121.9(6) . . ?
O9 C69 C70 108.5(8) . . ?
O9 C69 H69A 110.0 . . ?
C70 C69 H69A 110.0 . . ?
O9 C69 H69B 110.0 . . ?
C70 C69 H69B 110.0 . . ?
H69A C69 H69B 108.4 . . ?
O10 C70 C69 105.3(9) . . ?
O10 C70 H70A 110.7 . . ?
C69 C70 H70A 110.7 . . ?
O10 C70 H70B 110.7 . . ?
C69 C70 H70B 110.7 . . ?
H70A C70 H70B 108.8 . . ?
C70 O10 W1 120.6(7) . . ?
C71 O11 W2 117.1(7) . . ?
O11 C71 C72 109.8(9) . . ?
O11 C71 H71A 109.7 . . ?
C72 C71 H71A 109.7 . . ?
O11 C71 H71B 109.7 . . ?
C72 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
O12 C72 C71 106.9(8) . . ?
O12 C72 H72A 110.3 . . ?
C71 C72 H72A 110.3 . . ?
O12 C72 H72B 110.3 . . ?
C71 C72 H72B 110.3 . . ?
H72A C72 H72B 108.6 . . ?
C72 O12 W2 119.9(6) . . ?
C73 O13 W2 119.6(6) . . ?
O13 C73 C74 106.9(7) . . ?
O13 C73 H73A 110.3 . . ?
C74 C73 H73A 110.3 . . ?
O13 C73 H73B 110.3 . . ?
C74 C73 H73B 110.3 . . ?
H73A C73 H73B 108.6 . . ?
O14 C74 C73 106.7(7) . . ?
O14 C74 H74A 110.4 . . ?
C73 C74 H74A 110.4 . . ?
O14 C74 H74B 110.4 . . ?
C73 C74 H74B 110.4 . . ?
H74A C74 H74B 108.6 . . ?
C74 O14 W2 116.9(6) . . ?
N1 C75 C76 172(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 W1 O1 C1 -131(2) . . . . ?
O8 W1 O1 C1 -16(3) . . . . ?
O2 W1 O1 C1 65(2) . . . . ?
O10 W1 O1 C1 151(2) . . . . ?
O7 W1 O1 C1 -41(2) . . . . ?
O12 W2 O4 C34 5(2) . . . . ?
O11 W2 O4 C34 -19.9(16) . . . . ?
O13 W2 O4 C34 -110.0(16) . . . . ?
O5 W2 O4 C34 86.0(16) . . . . ?
O14 W2 O4 C34 171.8(15) . . . . ?
W1 O1 C1 C6 -32(3) . . . . ?
W1 O1 C1 C2 151.5(19) . . . . ?
O1 C1 C2 C3 174.5(8) . . . . ?
C6 C1 C2 C3 -2.3(14) . . . . ?
O1 C1 C2 C66 -4.6(12) . . . . ?
C6 C1 C2 C66 178.6(9) . . . . ?
C1 C2 C3 C4 1.6(14) . . . . ?
C66 C2 C3 C4 -179.4(9) . . . . ?
C2 C3 C4 C5 0.1(15) . . . . ?
C2 C3 C4 C7 -178.4(9) . . . . ?
C3 C4 C5 C6 -1.3(16) . . . . ?
C7 C4 C5 C6 177.2(10) . . . . ?
C4 C5 C6 C1 0.7(16) . . . . ?
C4 C5 C6 C11 -175.6(10) . . . . ?
O1 C1 C6 C5 -175.5(9) . . . . ?
C2 C1 C6 C5 1.2(15) . . . . ?
O1 C1 C6 C11 0.9(14) . . . . ?
C2 C1 C6 C11 177.6(9) . . . . ?
C5 C4 C7 C9 52.7(14) . . . . ?
C3 C4 C7 C9 -128.8(11) . . . . ?
C5 C4 C7 C10 -67.8(13) . . . . ?
C3 C4 C7 C10 110.7(12) . . . . ?
C5 C4 C7 C8 174.0(11) . . . . ?
C3 C4 C7 C8 -7.5(15) . . . . ?
C5 C6 C11 C13 99.2(12) . . . . ?
C1 C6 C11 C13 -77.0(11) . . . . ?
W1 O2 C12 C17 110.8(10) . . . . ?
W1 O2 C12 C13 -71.6(11) . . . . ?
C17 C12 C13 C14 -0.1(11) . . . . ?
O2 C12 C13 C14 -177.7(6) . . . . ?
C17 C12 C13 C11 -175.5(7) . . . . ?
O2 C12 C13 C11 6.9(11) . . . . ?
C6 C11 C13 C14 -77.6(9) . . . . ?
C6 C11 C13 C12 97.8(9) . . . . ?
C12 C13 C14 C15 -1.4(12) . . . . ?
C11 C13 C14 C15 174.3(8) . . . . ?
C13 C14 C15 C16 1.9(13) . . . . ?
C13 C14 C15 C18 -175.9(8) . . . . ?
C14 C15 C16 C17 -1.0(13) . . . . ?
C18 C15 C16 C17 176.8(8) . . . . ?
O2 C12 C17 C16 178.5(6) . . . . ?
C13 C12 C17 C16 0.9(11) . . . . ?
O2 C12 C17 C22 -4.2(11) . . . . ?
C13 C12 C17 C22 178.2(7) . . . . ?
C15 C16 C17 C12 -0.4(12) . . . . ?
C15 C16 C17 C22 -177.8(7) . . . . ?
C14 C15 C18 C20X 59.6(18) . . . . ?
C16 C15 C18 C20X -118.1(17) . . . . ?
C14 C15 C18 C19 -121.6(13) . . . . ?
C16 C15 C18 C19 60.6(15) . . . . ?
C14 C15 C18 C20 112.6(13) . . . . ?
C16 C15 C18 C20 -65.1(15) . . . . ?
C14 C15 C18 C21X -67.3(15) . . . . ?
C16 C15 C18 C21X 115.0(14) . . . . ?
C14 C15 C18 C19X -174.9(14) . . . . ?
C16 C15 C18 C19X 7.3(16) . . . . ?
C14 C15 C18 C21 -1.4(15) . . . . ?
C16 C15 C18 C21 -179.1(11) . . . . ?
C12 C17 C22 C24 -134.6(8) . . . . ?
C16 C17 C22 C24 42.7(9) . . . . ?
O3 C23 C24 C25 -178.8(8) . . . . ?
C28 C23 C24 C25 3.0(12) . . . . ?
O3 C23 C24 C22 6.4(12) . . . . ?
C28 C23 C24 C22 -171.7(7) . . . . ?
C17 C22 C24 C25 -107.6(9) . . . . ?
C17 C22 C24 C23 67.1(10) . . . . ?
C23 C24 C25 C26 -1.1(13) . . . . ?
C22 C24 C25 C26 173.6(8) . . . . ?
C24 C25 C26 C27 -1.0(13) . . . . ?
C24 C25 C26 C29 179.1(8) . . . . ?
C25 C26 C27 C28 1.4(12) . . . . ?
C29 C26 C27 C28 -178.8(8) . . . . ?
O3 C23 C28 C27 179.0(7) . . . . ?
C24 C23 C28 C27 -2.7(11) . . . . ?
O3 C23 C28 C33 3.4(11) . . . . ?
C24 C23 C28 C33 -178.3(7) . . . . ?
C26 C27 C28 C23 0.5(12) . . . . ?
C26 C27 C28 C33 176.1(7) . . . . ?
C25 C26 C29 C30 0.4(14) . . . . ?
C27 C26 C29 C30 -179.4(10) . . . . ?
C25 C26 C29 C32 125.5(11) . . . . ?
C27 C26 C29 C32 -54.4(13) . . . . ?
C25 C26 C29 C31 -119.3(10) . . . . ?
C27 C26 C29 C31 60.9(11) . . . . ?
C23 C28 C33 C35 -120.5(9) . . . . ?
C27 C28 C33 C35 64.0(11) . . . . ?
W2 O4 C34 C35 129.4(13) . . . . ?
W2 O4 C34 C39 -54.3(19) . . . . ?
O4 C34 C35 C36 174.8(7) . . . . ?
C39 C34 C35 C36 -1.3(12) . . . . ?
O4 C34 C35 C33 -7.0(11) . . . . ?
C39 C34 C35 C33 176.9(8) . . . . ?
C28 C33 C35 C34 177.7(8) . . . . ?
C28 C33 C35 C36 -4.3(13) . . . . ?
C34 C35 C36 C37 -1.1(12) . . . . ?
C33 C35 C36 C37 -179.1(8) . . . . ?
C35 C36 C37 C38 3.9(13) . . . . ?
C35 C36 C37 C40 -179.5(8) . . . . ?
C36 C37 C38 C39 -4.6(14) . . . . ?
C40 C37 C38 C39 178.8(9) . . . . ?
C37 C38 C39 C34 2.3(13) . . . . ?
C37 C38 C39 C44 -175.7(9) . . . . ?
O4 C34 C39 C38 -175.4(8) . . . . ?
C35 C34 C39 C38 0.7(12) . . . . ?
O4 C34 C39 C44 2.8(11) . . . . ?
C35 C34 C39 C44 178.9(7) . . . . ?
C38 C37 C40 C42 168.4(11) . . . . ?
C36 C37 C40 C42 -8.2(14) . . . . ?
C38 C37 C40 C42X -137.9(15) . . . . ?
C36 C37 C40 C42X 45.6(16) . . . . ?
C38 C37 C40 C43 -65.8(14) . . . . ?
C36 C37 C40 C43 117.7(12) . . . . ?
C38 C37 C40 C43X -13.4(19) . . . . ?
C36 C37 C40 C43X 170.1(16) . . . . ?
C38 C37 C40 C41 47.7(13) . . . . ?
C36 C37 C40 C41 -128.9(11) . . . . ?
C38 C37 C40 C41X 107.4(16) . . . . ?
C36 C37 C40 C41X -69.1(16) . . . . ?
C38 C39 C44 C46 104.4(9) . . . . ?
C34 C39 C44 C46 -73.6(9) . . . . ?
W2 O5 C45 C46 -69.4(10) . . . . ?
W2 O5 C45 C50 111.8(8) . . . . ?
O5 C45 C46 C47 -176.1(6) . . . . ?
C50 C45 C46 C47 2.6(10) . . . . ?
O5 C45 C46 C44 6.8(10) . . . . ?
C50 C45 C46 C44 -174.4(6) . . . . ?
C39 C44 C46 C45 96.9(8) . . . . ?
C39 C44 C46 C47 -80.2(8) . . . . ?
C45 C46 C47 C48 0.1(11) . . . . ?
C44 C46 C47 C48 177.3(7) . . . . ?
C46 C47 C48 C49 -2.2(13) . . . . ?
C46 C47 C48 C51 177.4(8) . . . . ?
C47 C48 C49 C50 1.6(13) . . . . ?
C51 C48 C49 C50 -178.0(9) . . . . ?
C48 C49 C50 C45 1.0(12) . . . . ?
C48 C49 C50 C55 -178.8(7) . . . . ?
O5 C45 C50 C49 175.6(6) . . . . ?
C46 C45 C50 C49 -3.2(10) . . . . ?
O5 C45 C50 C55 -4.6(10) . . . . ?
C46 C45 C50 C55 176.6(6) . . . . ?
C49 C48 C51 C54 -52.9(15) . . . . ?
C47 C48 C51 C54 127.5(12) . . . . ?
C49 C48 C51 C52 -176.6(11) . . . . ?
C47 C48 C51 C52 3.8(16) . . . . ?
C49 C48 C51 C53 67.6(14) . . . . ?
C47 C48 C51 C53 -112.0(13) . . . . ?
C49 C50 C55 C57 46.6(9) . . . . ?
C45 C50 C55 C57 -133.2(7) . . . . ?
O6 C56 C57 C58 178.8(7) . . . . ?
C61 C56 C57 C58 -0.8(10) . . . . ?
O6 C56 C57 C55 -0.7(10) . . . . ?
C61 C56 C57 C55 179.7(6) . . . . ?
C50 C55 C57 C58 -108.3(8) . . . . ?
C50 C55 C57 C56 71.1(8) . . . . ?
C56 C57 C58 C59 1.2(11) . . . . ?
C55 C57 C58 C59 -179.3(7) . . . . ?
C57 C58 C59 C60 -0.6(12) . . . . ?
C57 C58 C59 C62 179.0(9) . . . . ?
C58 C59 C60 C61 -0.4(13) . . . . ?
C62 C59 C60 C61 179.9(8) . . . . ?
C59 C60 C61 C56 0.8(12) . . . . ?
C59 C60 C61 C66 177.3(7) . . . . ?
O6 C56 C61 C60 -179.8(7) . . . . ?
C57 C56 C61 C60 -0.2(11) . . . . ?
O6 C56 C61 C66 3.6(10) . . . . ?
C57 C56 C61 C66 -176.7(6) . . . . ?
C60 C59 C62 C65 -55.9(13) . . . . ?
C58 C59 C62 C65 124.5(11) . . . . ?
C60 C59 C62 C63 176.4(11) . . . . ?
C58 C59 C62 C63 -3.2(16) . . . . ?
C60 C59 C62 C64 58.7(12) . . . . ?
C58 C59 C62 C64 -120.9(11) . . . . ?
C3 C2 C66 C61 -1.5(13) . . . . ?
C1 C2 C66 C61 177.6(8) . . . . ?
C60 C61 C66 C2 72.8(10) . . . . ?
C56 C61 C66 C2 -110.7(9) . . . . ?
W1 O7 C67 C68 -34.8(12) . . . . ?
O7 C67 C68 O8 30.8(12) . . . . ?
C67 C68 O8 W1 -16.8(11) . . . . ?
O1 W1 O9 C69 -98.6(8) . . . . ?
O8 W1 O9 C69 92.7(8) . . . . ?
O2 W1 O9 C69 -11.1(13) . . . . ?
O10 W1 O9 C69 3.7(8) . . . . ?
O7 W1 O9 C69 172.1(8) . . . . ?
W1 O9 C69 C70 -17.3(13) . . . . ?
O9 C69 C70 O10 23.8(13) . . . . ?
C69 C70 O10 W1 -24.2(12) . . . . ?
O4 W2 O11 C71 -168.4(7) . . . . ?
O12 W2 O11 C71 17.4(7) . . . . ?
O13 W2 O11 C71 -77.5(7) . . . . ?
O5 W2 O11 C71 105.8(7) . . . . ?
O14 W2 O11 C71 -35.3(13) . . . . ?
W2 O11 C71 C72 -28.4(11) . . . . ?
O11 C71 C72 O12 23.7(12) . . . . ?
C71 C72 O12 W2 -11.7(11) . . . . ?
O4 W2 O12 C72 -28.1(15) . . . . ?
O11 W2 O12 C72 -2.4(7) . . . . ?
O13 W2 O12 C72 86.9(7) . . . . ?
O5 W2 O12 C72 -108.1(7) . . . . ?
O14 W2 O12 C72 165.2(7) . . . . ?
W2 O13 C73 C74 -25.5(10) . . . . ?
O13 C73 C74 O14 34.9(10) . . . . ?
C73 C74 O14 W2 -33.4(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O10 0.84(2) 2.02(4) 2.798(9) 155(9) .
O6 H6 O14 0.83(2) 1.99(4) 2.738(8) 149(7) .

_refine_diff_density_max         2.734
_refine_diff_density_min         -2.488
_refine_diff_density_rms         0.188

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1010285'
