# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 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. 
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####################################################################### 

data_pgs_03_32
_database_code_depnum_ccdc_archive 'CCDC 898372'
#TrackingRef '13546_web_deposit_cif_file_0_E.PeterKundig_1346076632.PGs_03_32.cif'

_audit_creation_date             2012-06-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled May 9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C22 H32 O4'
_chemical_formula_sum            'C22 H32 O4'
_chemical_formula_weight         360.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.9928(4)
_cell_length_b                   12.8258(5)
_cell_length_c                   15.6915(6)
_cell_angle_alpha                111.977(4)
_cell_angle_beta                 93.290(3)
_cell_angle_gamma                95.850(3)
_cell_volume                     2029.94(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12956
_cell_measurement_temperature    180.00(14)
_cell_measurement_theta_max      73.2389
_cell_measurement_theta_min      3.0508
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52779
_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.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30600
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         73.40
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      180.00(14)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega -70.00 37.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -37.6865 57.0000 60.0000 107

#__ type_ start__ end____ width___ exp.time_
2 omega -116.00 -7.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -37.6865 -38.0000 -90.0000 109

#__ type_ start__ end____ width___ exp.time_
3 omega -34.00 37.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -37.6865 38.0000 -30.0000 71

#__ type_ start__ end____ width___ exp.time_
4 omega -49.00 41.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -37.6865 38.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
5 omega -36.00 -7.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -37.6865 -57.0000 60.0000 29

#__ type_ start__ end____ width___ exp.time_
6 omega -115.00 -44.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -37.6865 -57.0000 60.0000 71

#__ type_ start__ end____ width___ exp.time_
7 omega 17.00 43.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 37.6865 38.0000 -60.0000 26

#__ type_ start__ end____ width___ exp.time_
8 omega 59.00 127.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 37.6865 178.0000 -150.0000 68

#__ type_ start__ end____ width___ exp.time_
9 omega 3.00 79.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 37.6865 -99.0000 -90.0000 76

#__ type_ start__ end____ width___ exp.time_
10 omega 92.00 117.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 37.6865 38.0000 -60.0000 25

#__ type_ start__ end____ width___ exp.time_
11 omega 2.00 75.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 37.6865 77.0000 120.0000 73

#__ type_ start__ end____ width___ exp.time_
12 omega 5.00 31.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 44.0000 88.0000 -46.0000 26

#__ type_ start__ end____ width___ exp.time_
13 omega 9.00 35.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 48.0000 86.0000 153.0000 26

#__ type_ start__ end____ width___ exp.time_
14 omega 10.00 35.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 48.0000 84.0000 10.0000 25

#__ type_ start__ end____ width___ exp.time_
15 omega 9.00 34.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 48.0000 86.0000 -116.0000 25

#__ type_ start__ end____ width___ exp.time_
16 omega 20.00 46.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 52.0000 79.0000 -114.0000 26

#__ type_ start__ end____ width___ exp.time_
17 omega 19.00 45.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 56.0000 82.0000 27.0000 26

#__ type_ start__ end____ width___ exp.time_
18 omega 19.00 44.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 56.0000 82.0000 61.0000 25

#__ type_ start__ end____ width___ exp.time_
19 omega 33.00 108.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 68.0000 75.0000 165.0000 75

#__ type_ start__ end____ width___ exp.time_
20 omega -59.00 -33.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -68.5000 -77.0000 30.0000 26

#__ type_ start__ end____ width___ exp.time_
21 omega -68.00 -32.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -68.5000 -77.0000 -60.0000 36

#__ type_ start__ end____ width___ exp.time_
22 omega -59.00 -33.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -68.5000 -77.0000 132.0000 26

#__ type_ start__ end____ width___ exp.time_
23 omega -57.00 -32.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -68.5000 -77.0000 0.0000 25

#__ type_ start__ end____ width___ exp.time_
24 omega -57.00 -32.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -68.5000 -77.0000 -30.0000 25

#__ type_ start__ end____ width___ exp.time_
25 omega -57.00 -32.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -68.5000 -77.0000 -163.0000 25

#__ type_ start__ end____ width___ exp.time_
26 omega -59.00 -34.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -68.5000 -75.0000 166.0000 25

#__ type_ start__ end____ width___ exp.time_
27 omega -59.00 -33.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -68.5000 -77.0000 60.0000 26

#__ type_ start__ end____ width___ exp.time_
28 omega -61.00 -33.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -68.5000 -77.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
29 omega -59.00 -33.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -68.5000 -76.0000 85.0000 26

#__ type_ start__ end____ width___ exp.time_
30 omega -58.00 -32.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -68.5000 -77.0000 -90.0000 26

#__ type_ start__ end____ width___ exp.time_
31 omega 79.00 134.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 61.0000 0.0000 55

#__ type_ start__ end____ width___ exp.time_
32 omega 25.00 104.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 -94.0000 -60.0000 79

#__ type_ start__ end____ width___ exp.time_
33 omega 74.00 144.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 77.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
34 omega 74.00 145.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 77.0000 -90.0000 71

#__ type_ start__ end____ width___ exp.time_
35 omega 36.00 89.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 -45.0000 -60.0000 53

#__ type_ start__ end____ width___ exp.time_
36 omega 77.00 103.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 61.0000 30.0000 26

#__ type_ start__ end____ width___ exp.time_
37 omega 24.00 104.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 -94.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
38 omega 27.00 92.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 -94.0000 90.0000 65

#__ type_ start__ end____ width___ exp.time_
39 omega 28.00 116.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 -111.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
40 omega 75.00 142.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 77.0000 60.0000 67

#__ type_ start__ end____ width___ exp.time_
41 omega 74.00 138.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 77.0000 120.0000 64

#__ type_ start__ end____ width___ exp.time_
42 omega 74.00 177.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 77.0000 -180.0000 103

#__ type_ start__ end____ width___ exp.time_
43 omega 74.00 167.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 77.0000 90.0000 93

#__ type_ start__ end____ width___ exp.time_
44 omega 111.00 177.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 77.0000 30.0000 66

#__ type_ start__ end____ width___ exp.time_
45 omega 78.00 103.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 61.0000 -30.0000 25

#__ type_ start__ end____ width___ exp.time_
46 omega 81.00 107.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 61.0000 -90.0000 26

#__ type_ start__ end____ width___ exp.time_
47 omega 60.00 109.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 -111.0000 60.0000 49

#__ type_ start__ end____ width___ exp.time_
48 omega 75.00 101.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 77.0000 30.0000 26

#__ type_ start__ end____ width___ exp.time_
49 omega 74.00 178.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 77.0000 0.0000 104

#__ type_ start__ end____ width___ exp.time_
50 omega 78.00 105.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 61.0000 60.0000 27

#__ type_ start__ end____ width___ exp.time_
51 omega 125.00 151.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 77.0000 -30.0000 26

#__ type_ start__ end____ width___ exp.time_
52 omega 75.00 107.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 77.0000 -30.0000 32

#__ type_ start__ end____ width___ exp.time_
53 omega 113.00 177.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 77.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
54 omega 74.00 99.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 77.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
55 omega 74.00 149.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 77.0000 150.0000 75

#__ type_ start__ end____ width___ exp.time_
56 omega 74.00 153.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 109.7499 77.0000 -60.0000 79
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1348305000
_diffrn_orient_matrix_UB_12      0.0482615000
_diffrn_orient_matrix_UB_13      0.0020794000
_diffrn_orient_matrix_UB_21      -0.0428755000
_diffrn_orient_matrix_UB_22      0.0801333000
_diffrn_orient_matrix_UB_23      -0.0447755000
_diffrn_orient_matrix_UB_31      -0.0066162000
_diffrn_orient_matrix_UB_32      0.0912697000
_diffrn_orient_matrix_UB_33      0.0965462000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_number_gt                6559
_reflns_number_total             8032
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.4927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1206
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
O23A O 0.50452(9) 0.49834(8) 0.35668(7) 0.0336(2) Uani 1 1 d . . .
H23A H 0.5595 0.5073 0.3992 0.050 Uiso 1 1 calc R . .
O3A O 0.31234(9) 0.48451(8) 0.50766(7) 0.0356(2) Uani 1 1 d . . .
O9A O 0.15179(9) 0.10309(9) 0.22603(7) 0.0384(2) Uani 1 1 d . . .
C22A C 0.45721(11) 0.38094(11) 0.31272(9) 0.0274(3) Uani 1 1 d . . .
H22A H 0.3963 0.3721 0.2598 0.033 Uiso 1 1 calc R . .
C2A C 0.29907(12) 0.42271(11) 0.42595(9) 0.0292(3) Uani 1 1 d . . .
C4A C 0.38803(11) 0.34200(11) 0.38117(9) 0.0268(3) Uani 1 1 d . . .
H4A H 0.4503 0.3441 0.4310 0.032 Uiso 1 1 calc R . .
C21A C 0.55425(12) 0.30263(11) 0.27440(10) 0.0308(3) Uani 1 1 d . . .
H21A H 0.6056 0.3016 0.3287 0.037 Uiso 1 1 calc R . .
C5A C 0.32001(12) 0.21862(11) 0.33527(9) 0.0292(3) Uani 1 1 d . . .
C11A C 0.12222(13) 0.10288(12) 0.06954(10) 0.0355(3) Uani 1 1 d . . .
C7A C 0.21230(12) 0.21728(11) 0.26650(9) 0.0320(3) Uani 1 1 d . . .
H7A H 0.2471 0.2381 0.2166 0.038 Uiso 1 1 calc R . .
C8A C 0.12298(13) 0.30048(14) 0.31215(11) 0.0404(3) Uani 1 1 d . . .
H8AA H 0.0798 0.2749 0.3560 0.049 Uiso 1 1 calc R . .
H8AB H 0.0605 0.3007 0.2642 0.049 Uiso 1 1 calc R . .
C19A C 0.41316(13) 0.14053(12) 0.28639(11) 0.0364(3) Uani 1 1 d . . .
H19C H 0.4710 0.1330 0.3338 0.044 Uiso 1 1 calc R . .
H19D H 0.3685 0.0642 0.2494 0.044 Uiso 1 1 calc R . .
C20A C 0.48711(13) 0.18206(12) 0.22285(11) 0.0372(3) Uani 1 1 d . . .
H20C H 0.4310 0.1809 0.1708 0.045 Uiso 1 1 calc R . .
H20D H 0.5480 0.1299 0.1970 0.045 Uiso 1 1 calc R . .
O17A O 0.27986(13) 0.16659(11) -0.14393(9) 0.0598(3) Uani 1 1 d . . .
C10A C 0.06483(14) 0.08121(14) 0.14720(10) 0.0430(4) Uani 1 1 d . . .
H10C H -0.0009 0.1299 0.1667 0.052 Uiso 1 1 calc R . .
H10D H 0.0262 0.0012 0.1243 0.052 Uiso 1 1 calc R . .
C12A C 0.20781(14) 0.03684(13) 0.02331(10) 0.0388(3) Uani 1 1 d . . .
H12A H 0.2292 -0.0228 0.0409 0.047 Uiso 1 1 calc R . .
C14A C 0.23218(15) 0.14179(13) -0.07389(11) 0.0409(3) Uani 1 1 d . . .
C24A C 0.64206(14) 0.34472(13) 0.21753(11) 0.0402(3) Uani 1 1 d . . .
H24A H 0.6707 0.4268 0.2547 0.048 Uiso 1 1 calc R . .
C6A C 0.27225(14) 0.18125(13) 0.41066(10) 0.0380(3) Uani 1 1 d . . .
H6AA H 0.3413 0.1858 0.4548 0.057 Uiso 1 1 calc R . .
H6AB H 0.2313 0.1029 0.3824 0.057 Uiso 1 1 calc R . .
H6AC H 0.2136 0.2311 0.4430 0.057 Uiso 1 1 calc R . .
C13A C 0.26338(14) 0.05509(13) -0.04801(11) 0.0412(3) Uani 1 1 d . . .
H13A H 0.3221 0.0087 -0.0787 0.049 Uiso 1 1 calc R . .
C1A C 0.18930(14) 0.42144(13) 0.36407(11) 0.0393(3) Uani 1 1 d . . .
H1AA H 0.2160 0.4538 0.3189 0.047 Uiso 1 1 calc R . .
H1AB H 0.1316 0.4696 0.4016 0.047 Uiso 1 1 calc R . .
C16A C 0.09283(15) 0.18986(13) 0.04299(11) 0.0425(4) Uani 1 1 d . . .
H16A H 0.0347 0.2367 0.0741 0.051 Uiso 1 1 calc R . .
C15A C 0.14683(16) 0.20926(13) -0.02799(11) 0.0454(4) Uani 1 1 d . . .
H15A H 0.1255 0.2690 -0.0454 0.055 Uiso 1 1 calc R . .
C25A C 0.75624(16) 0.28424(17) 0.20304(15) 0.0571(5) Uani 1 1 d . . .
H25D H 0.7952 0.2909 0.2629 0.086 Uiso 1 1 calc R . .
H25E H 0.8143 0.3191 0.1731 0.086 Uiso 1 1 calc R . .
H25F H 0.7326 0.2039 0.1637 0.086 Uiso 1 1 calc R . .
C26A C 0.58209(19) 0.3370(2) 0.12558(14) 0.0653(6) Uani 1 1 d . . .
H26D H 0.5627 0.2571 0.0839 0.098 Uiso 1 1 calc R . .
H26E H 0.6386 0.3768 0.0982 0.098 Uiso 1 1 calc R . .
H26F H 0.5062 0.3720 0.1352 0.098 Uiso 1 1 calc R . .
C18A C 0.3668(2) 0.0971(2) -0.19311(16) 0.0745(6) Uani 1 1 d . . .
H18D H 0.4358 0.0997 -0.1496 0.112 Uiso 1 1 calc R . .
H18E H 0.3973 0.1254 -0.2390 0.112 Uiso 1 1 calc R . .
H18F H 0.3269 0.0187 -0.2244 0.112 Uiso 1 1 calc R . .
O23B O -0.01206(9) 0.46146(8) 0.12377(7) 0.0362(2) Uani 1 1 d . . .
H23B H -0.0674 0.4717 0.0896 0.054 Uiso 1 1 calc R . .
O9B O 0.41261(8) 0.79170(8) 0.28427(6) 0.0348(2) Uani 1 1 d . . .
O3B O 0.19188(9) 0.48583(9) -0.02135(7) 0.0396(2) Uani 1 1 d . . .
O17B O 0.11495(11) 0.87244(9) 0.62766(8) 0.0472(3) Uani 1 1 d . . .
C22B C 0.05587(11) 0.56781(11) 0.18096(9) 0.0281(3) Uani 1 1 d . . .
H22B H 0.1123 0.5544 0.2270 0.034 Uiso 1 1 calc R . .
C11B C 0.38074(12) 0.81824(12) 0.44264(9) 0.0307(3) Uani 1 1 d . . .
C21B C -0.02240(12) 0.65800(11) 0.23486(9) 0.0301(3) Uani 1 1 d . . .
H21B H -0.0654 0.6824 0.1889 0.036 Uiso 1 1 calc R . .
C4B C 0.13649(12) 0.61414(11) 0.12211(9) 0.0281(3) Uani 1 1 d . . .
H4B H 0.0800 0.6338 0.0798 0.034 Uiso 1 1 calc R . .
C5B C 0.22528(12) 0.72387(11) 0.18086(9) 0.0295(3) Uani 1 1 d . . .
C2B C 0.20847(12) 0.52495(11) 0.06266(9) 0.0313(3) Uani 1 1 d . . .
C20B C 0.06608(12) 0.76086(12) 0.29964(10) 0.0326(3) Uani 1 1 d . . .
H20A H 0.0183 0.8201 0.3370 0.039 Uiso 1 1 calc R . .
H20B H 0.1164 0.7382 0.3425 0.039 Uiso 1 1 calc R . .
C7B C 0.32707(12) 0.69205(11) 0.23551(9) 0.0298(3) Uani 1 1 d . . .
H7B H 0.2884 0.6662 0.2816 0.036 Uiso 1 1 calc R . .
C13B C 0.24664(13) 0.75611(12) 0.53598(10) 0.0353(3) Uani 1 1 d . . .
H13B H 0.2161 0.6988 0.5568 0.042 Uiso 1 1 calc R . .
C16B C 0.33699(13) 0.92259(12) 0.47599(10) 0.0344(3) Uani 1 1 d . . .
H16B H 0.3683 0.9803 0.4558 0.041 Uiso 1 1 calc R . .
C12B C 0.33460(13) 0.73567(12) 0.47416(10) 0.0335(3) Uani 1 1 d . . .
H12B H 0.3640 0.6641 0.4529 0.040 Uiso 1 1 calc R . .
C19B C 0.15061(13) 0.80958(11) 0.24589(10) 0.0337(3) Uani 1 1 d . . .
H19A H 0.2084 0.8735 0.2905 0.040 Uiso 1 1 calc R . .
H19B H 0.1001 0.8404 0.2089 0.040 Uiso 1 1 calc R . .
C6B C 0.28178(14) 0.77614(13) 0.11627(11) 0.0392(3) Uani 1 1 d . . .
H6BA H 0.3320 0.7236 0.0756 0.059 Uiso 1 1 calc R . .
H6BB H 0.3335 0.8478 0.1531 0.059 Uiso 1 1 calc R . .
H6BC H 0.2160 0.7904 0.0788 0.059 Uiso 1 1 calc R . .
C15B C 0.24892(13) 0.94453(12) 0.53777(10) 0.0364(3) Uani 1 1 d . . .
H15B H 0.2202 1.0164 0.5596 0.044 Uiso 1 1 calc R . .
C8B C 0.39574(13) 0.59816(13) 0.17473(10) 0.0374(3) Uani 1 1 d . . .
H8BA H 0.4537 0.5775 0.2146 0.045 Uiso 1 1 calc R . .
H8BB H 0.4444 0.6270 0.1350 0.045 Uiso 1 1 calc R . .
C14B C 0.20287(13) 0.86044(12) 0.56764(10) 0.0340(3) Uani 1 1 d . . .
C24B C -0.12314(13) 0.61372(13) 0.28201(11) 0.0363(3) Uani 1 1 d . . .
H24B H -0.1701 0.5440 0.2332 0.044 Uiso 1 1 calc R . .
C1B C 0.30785(13) 0.49175(13) 0.11335(10) 0.0380(3) Uani 1 1 d . . .
H1BA H 0.3540 0.4378 0.0685 0.046 Uiso 1 1 calc R . .
H1BB H 0.2707 0.4538 0.1520 0.046 Uiso 1 1 calc R . .
C10B C 0.46922(12) 0.79365(13) 0.36979(10) 0.0361(3) Uani 1 1 d . . .
H10A H 0.5421 0.8525 0.3917 0.043 Uiso 1 1 calc R . .
H10B H 0.4974 0.7194 0.3594 0.043 Uiso 1 1 calc R . .
C18B C 0.05981(16) 0.97438(14) 0.65437(13) 0.0488(4) Uani 1 1 d . . .
H18A H 0.0223 0.9821 0.5992 0.073 Uiso 1 1 calc R . .
H18B H 0.1228 1.0395 0.6870 0.073 Uiso 1 1 calc R . .
H18C H -0.0035 0.9716 0.6952 0.073 Uiso 1 1 calc R . .
C26B C -0.21458(16) 0.69724(17) 0.31716(15) 0.0570(5) Uani 1 1 d . . .
H26A H -0.1733 0.7658 0.3675 0.086 Uiso 1 1 calc R . .
H26B H -0.2821 0.6626 0.3400 0.086 Uiso 1 1 calc R . .
H26C H -0.2473 0.7172 0.2667 0.086 Uiso 1 1 calc R . .
C25B C -0.07375(16) 0.5783(2) 0.35763(14) 0.0597(5) Uani 1 1 d . . .
H25A H -0.1424 0.5473 0.3821 0.089 Uiso 1 1 calc R . .
H25B H -0.0272 0.6444 0.4074 0.089 Uiso 1 1 calc R . .
H25C H -0.0197 0.5203 0.3324 0.089 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O23A 0.0344(5) 0.0243(5) 0.0375(5) 0.0088(4) -0.0024(4) -0.0016(4)
O3A 0.0366(5) 0.0327(5) 0.0295(5) 0.0038(4) 0.0008(4) 0.0019(4)
O9A 0.0370(5) 0.0364(5) 0.0314(5) 0.0071(4) -0.0028(4) -0.0138(4)
C22A 0.0265(6) 0.0236(6) 0.0281(7) 0.0071(5) -0.0027(5) -0.0002(5)
C2A 0.0288(6) 0.0246(6) 0.0311(7) 0.0088(6) -0.0005(5) -0.0007(5)
C4A 0.0250(6) 0.0249(6) 0.0262(6) 0.0065(5) -0.0032(5) 0.0007(5)
C21A 0.0274(6) 0.0286(7) 0.0330(7) 0.0090(6) 0.0008(5) 0.0019(5)
C5A 0.0277(6) 0.0252(6) 0.0300(7) 0.0067(5) 0.0000(5) -0.0007(5)
C11A 0.0315(7) 0.0324(7) 0.0305(7) 0.0032(6) -0.0066(5) -0.0089(5)
C7A 0.0283(6) 0.0305(7) 0.0293(7) 0.0057(6) -0.0030(5) -0.0052(5)
C8A 0.0274(7) 0.0472(9) 0.0386(8) 0.0087(7) -0.0049(6) 0.0035(6)
C19A 0.0345(7) 0.0239(7) 0.0455(8) 0.0079(6) 0.0036(6) 0.0016(5)
C20A 0.0342(7) 0.0290(7) 0.0403(8) 0.0036(6) 0.0063(6) 0.0039(6)
O17A 0.0753(9) 0.0577(8) 0.0531(7) 0.0321(6) 0.0097(6) -0.0060(7)
C10A 0.0342(7) 0.0471(9) 0.0324(8) 0.0039(7) -0.0041(6) -0.0149(6)
C12A 0.0440(8) 0.0318(7) 0.0395(8) 0.0138(6) 0.0011(6) 0.0010(6)
C14A 0.0445(8) 0.0360(8) 0.0387(8) 0.0150(7) -0.0025(6) -0.0091(6)
C24A 0.0382(8) 0.0363(8) 0.0457(9) 0.0140(7) 0.0133(7) 0.0048(6)
C6A 0.0406(8) 0.0338(7) 0.0389(8) 0.0152(6) 0.0007(6) -0.0017(6)
C13A 0.0407(8) 0.0391(8) 0.0422(8) 0.0143(7) 0.0045(7) 0.0029(6)
C1A 0.0353(7) 0.0391(8) 0.0381(8) 0.0077(7) -0.0033(6) 0.0122(6)
C16A 0.0424(8) 0.0350(8) 0.0375(8) 0.0014(7) -0.0057(6) 0.0043(6)
C15A 0.0570(10) 0.0289(7) 0.0460(9) 0.0126(7) -0.0088(7) 0.0007(7)
C25A 0.0373(9) 0.0588(11) 0.0809(13) 0.0297(10) 0.0222(9) 0.0106(8)
C26A 0.0663(12) 0.0914(16) 0.0571(12) 0.0425(12) 0.0263(10) 0.0280(11)
C18A 0.0591(12) 0.1104(19) 0.0692(14) 0.0515(14) 0.0218(10) 0.0025(12)
O23B 0.0326(5) 0.0274(5) 0.0422(6) 0.0087(4) -0.0046(4) -0.0022(4)
O9B 0.0295(5) 0.0365(5) 0.0303(5) 0.0069(4) 0.0000(4) -0.0082(4)
O3B 0.0406(6) 0.0408(6) 0.0282(5) 0.0032(4) -0.0023(4) 0.0065(4)
O17B 0.0503(6) 0.0429(6) 0.0533(7) 0.0206(5) 0.0241(5) 0.0088(5)
C22B 0.0257(6) 0.0253(6) 0.0294(7) 0.0078(5) -0.0031(5) 0.0002(5)
C11B 0.0245(6) 0.0311(7) 0.0283(7) 0.0041(6) -0.0037(5) -0.0013(5)
C21B 0.0257(6) 0.0313(7) 0.0331(7) 0.0123(6) 0.0004(5) 0.0042(5)
C4B 0.0279(6) 0.0267(6) 0.0267(6) 0.0077(5) -0.0029(5) 0.0032(5)
C5B 0.0293(6) 0.0275(7) 0.0287(7) 0.0085(6) 0.0020(5) 0.0002(5)
C2B 0.0290(6) 0.0275(7) 0.0308(7) 0.0058(6) -0.0026(5) -0.0011(5)
C20B 0.0299(7) 0.0305(7) 0.0326(7) 0.0065(6) 0.0033(5) 0.0047(5)
C7B 0.0262(6) 0.0300(7) 0.0269(7) 0.0063(6) -0.0006(5) -0.0032(5)
C13B 0.0380(7) 0.0314(7) 0.0369(8) 0.0151(6) -0.0001(6) 0.0000(6)
C16B 0.0352(7) 0.0280(7) 0.0348(7) 0.0085(6) 0.0029(6) -0.0043(5)
C12B 0.0326(7) 0.0296(7) 0.0337(7) 0.0081(6) -0.0041(6) 0.0040(5)
C19B 0.0338(7) 0.0260(7) 0.0362(7) 0.0070(6) 0.0025(6) 0.0016(5)
C6B 0.0431(8) 0.0367(8) 0.0380(8) 0.0160(7) 0.0046(6) -0.0006(6)
C15B 0.0393(8) 0.0260(7) 0.0397(8) 0.0077(6) 0.0079(6) 0.0027(6)
C8B 0.0300(7) 0.0400(8) 0.0338(7) 0.0052(6) -0.0023(6) 0.0057(6)
C14B 0.0324(7) 0.0347(7) 0.0323(7) 0.0104(6) 0.0048(6) 0.0005(6)
C24B 0.0268(6) 0.0401(8) 0.0439(8) 0.0180(7) 0.0046(6) 0.0049(6)
C1B 0.0368(7) 0.0350(8) 0.0348(8) 0.0045(6) -0.0033(6) 0.0103(6)
C10B 0.0243(6) 0.0415(8) 0.0312(7) 0.0037(6) -0.0019(5) -0.0028(6)
C18B 0.0436(9) 0.0452(9) 0.0540(10) 0.0120(8) 0.0203(8) 0.0085(7)
C26B 0.0409(9) 0.0649(12) 0.0798(13) 0.0383(11) 0.0238(9) 0.0208(8)
C25B 0.0399(9) 0.0925(15) 0.0707(12) 0.0566(12) 0.0131(8) 0.0122(9)

_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
O23A C22A 1.4266(15) . ?
O3A C2A 1.2197(16) . ?
O9A C7A 1.4309(16) . ?
O9A C10A 1.4395(17) . ?
C22A C4A 1.5490(18) . ?
C22A C21A 1.5324(18) . ?
C2A C4A 1.5042(18) . ?
C2A C1A 1.4996(18) . ?
C4A C5A 1.5575(17) . ?
C21A C20A 1.5339(18) . ?
C21A C24A 1.540(2) . ?
C5A C7A 1.5499(18) . ?
C5A C19A 1.5376(19) . ?
C5A C6A 1.5327(19) . ?
C11A C10A 1.505(2) . ?
C11A C12A 1.382(2) . ?
C11A C16A 1.389(2) . ?
C7A C8A 1.529(2) . ?
C8A C1A 1.535(2) . ?
C19A C20A 1.530(2) . ?
O17A C14A 1.3702(19) . ?
O17A C18A 1.431(3) . ?
C12A C13A 1.388(2) . ?
C14A C13A 1.385(2) . ?
C14A C15A 1.387(2) . ?
C24A C25A 1.526(2) . ?
C24A C26A 1.515(2) . ?
C16A C15A 1.381(2) . ?
O23B C22B 1.4222(15) . ?
O9B C7B 1.4296(15) . ?
O9B C10B 1.4369(17) . ?
O3B C2B 1.2172(17) . ?
O17B C14B 1.3680(18) . ?
O17B C18B 1.426(2) . ?
C22B C21B 1.5323(18) . ?
C22B C4B 1.5455(18) . ?
C11B C16B 1.390(2) . ?
C11B C12B 1.391(2) . ?
C11B C10B 1.508(2) . ?
C21B C20B 1.5300(18) . ?
C21B C24B 1.5416(19) . ?
C4B C5B 1.5585(17) . ?
C4B C2B 1.5084(19) . ?
C5B C7B 1.5488(18) . ?
C5B C19B 1.5375(19) . ?
C5B C6B 1.5358(19) . ?
C2B C1B 1.5021(19) . ?
C20B C19B 1.5268(19) . ?
C7B C8B 1.5290(19) . ?
C13B C12B 1.383(2) . ?
C13B C14B 1.389(2) . ?
C16B C15B 1.384(2) . ?
C15B C14B 1.390(2) . ?
C8B C1B 1.538(2) . ?
C24B C26B 1.518(2) . ?
C24B C25B 1.513(2) . ?

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
C7A O9A C10A 114.18(11) . . ?
O23A C22A C4A 109.61(10) . . ?
O23A C22A C21A 114.56(10) . . ?
C21A C22A C4A 109.17(10) . . ?
O3A C2A C4A 123.15(12) . . ?
O3A C2A C1A 121.05(13) . . ?
C1A C2A C4A 115.79(11) . . ?
C22A C4A C5A 112.95(10) . . ?
C2A C4A C22A 110.55(10) . . ?
C2A C4A C5A 110.14(10) . . ?
C22A C21A C20A 107.76(10) . . ?
C22A C21A C24A 113.42(11) . . ?
C20A C21A C24A 114.47(12) . . ?
C7A C5A C4A 108.32(10) . . ?
C19A C5A C4A 108.14(10) . . ?
C19A C5A C7A 111.79(11) . . ?
C6A C5A C4A 109.03(11) . . ?
C6A C5A C7A 110.80(11) . . ?
C6A C5A C19A 108.69(12) . . ?
C12A C11A C10A 120.36(14) . . ?
C12A C11A C16A 118.02(14) . . ?
C16A C11A C10A 121.62(15) . . ?
O9A C7A C5A 106.78(11) . . ?
O9A C7A C8A 111.48(11) . . ?
C8A C7A C5A 112.88(11) . . ?
C7A C8A C1A 111.86(12) . . ?
C20A C19A C5A 114.21(12) . . ?
C19A C20A C21A 111.74(12) . . ?
C14A O17A C18A 117.04(15) . . ?
O9A C10A C11A 113.09(11) . . ?
C11A C12A C13A 121.90(14) . . ?
O17A C14A C13A 124.25(16) . . ?
O17A C14A C15A 116.04(15) . . ?
C13A C14A C15A 119.71(15) . . ?
C25A C24A C21A 111.65(13) . . ?
C26A C24A C21A 113.96(14) . . ?
C26A C24A C25A 110.07(15) . . ?
C14A C13A C12A 119.19(15) . . ?
C2A C1A C8A 111.34(12) . . ?
C15A C16A C11A 121.00(15) . . ?
C16A C15A C14A 120.17(15) . . ?
C7B O9B C10B 113.27(10) . . ?
C14B O17B C18B 117.19(12) . . ?
O23B C22B C21B 114.79(10) . . ?
O23B C22B C4B 109.71(11) . . ?
C21B C22B C4B 109.37(10) . . ?
C16B C11B C12B 118.04(13) . . ?
C16B C11B C10B 120.47(13) . . ?
C12B C11B C10B 121.37(13) . . ?
C22B C21B C24B 113.77(11) . . ?
C20B C21B C22B 107.25(10) . . ?
C20B C21B C24B 114.95(12) . . ?
C22B C4B C5B 113.23(10) . . ?
C2B C4B C22B 111.11(11) . . ?
C2B C4B C5B 109.92(10) . . ?
C7B C5B C4B 108.61(10) . . ?
C19B C5B C4B 108.61(11) . . ?
C19B C5B C7B 111.52(11) . . ?
C6B C5B C4B 109.17(11) . . ?
C6B C5B C7B 110.52(11) . . ?
C6B C5B C19B 108.37(11) . . ?
O3B C2B C4B 122.60(12) . . ?
O3B C2B C1B 121.52(13) . . ?
C1B C2B C4B 115.78(11) . . ?
C19B C20B C21B 111.48(11) . . ?
O9B C7B C5B 108.19(11) . . ?
O9B C7B C8B 109.31(11) . . ?
C8B C7B C5B 113.71(11) . . ?
C12B C13B C14B 120.05(13) . . ?
C15B C16B C11B 121.68(13) . . ?
C13B C12B C11B 121.08(13) . . ?
C20B C19B C5B 114.52(11) . . ?
C16B C15B C14B 119.42(14) . . ?
C7B C8B C1B 112.16(11) . . ?
O17B C14B C13B 115.94(13) . . ?
O17B C14B C15B 124.33(13) . . ?
C13B C14B C15B 119.72(13) . . ?
C26B C24B C21B 111.94(13) . . ?
C25B C24B C21B 113.90(12) . . ?
C25B C24B C26B 110.76(15) . . ?
C2B C1B C8B 109.56(12) . . ?
O9B C10B C11B 111.22(11) . . ?