# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.
_journal_coden_Cambridge         0182
_publ_contact_author_name        'K. Travis Holman'
_publ_contact_author_address     
;K. Travis Holman
Department of Chemistry
Georgetown University
37th and O St. NW
Washington, DC
20057
;
_publ_contact_author_email       kth7@georgetown.edu
_publ_contact_author_phone       '+1 202 687 4027'
_publ_contact_author_fax         '+1 202 687 6209'
loop_
_publ_author_name
_publ_author_address
K.T.Holman
;K. Travis Holman
Department of Chemistry
Georgetown University
37th and O St. NW
Washington, DC 20057
USA
;
'Onome Ugono'
;
;

_publ_section_title              
;
An achiral form of the hexameric resorcin[4]arene
capsule sustained by hydrogen bonding with alcohols
;

data_c:\travis\xray\resorc~1\04042\squeeze1
_database_code_depnum_ccdc_archive 'CCDC 601015'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;

_chemical_name_common            
'C-methyl-calix(4)resorcinare, water, 2-ethylhexanol complex'
_chemical_melting_point          ?
_chemical_formula_moiety         'C32H32O8, H2O, C8H18O'
_chemical_formula_sum            'C264 H358 O59'
_chemical_formula_weight         4475.50

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   34.976(3)
_cell_length_b                   34.976(3)
_cell_length_c                   18.246(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     19330(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    188(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      22.57

_exptl_crystal_description       prisms
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7242
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9670
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'

_exptl_special_details           
;
The (+/-)-2-ethyl-hexanol molecules located within the interior
region of the self-assembled hexamer were found to be
highly disordered. These atoms were modeled using the SQUEEZE
subroutine of PLATON (see below for references)
and the hkl intensities were modififed accordingly. Thus,
this model does contain information regarding atomic positions
of encapsulated (+/-)-2-ethyl-hexanols.

The summary results from the SQUEEZE analysis are given below.
There are three hexameric capsules per unit cell.
These data correlate well with an average of three
(+/-)-2-ethyl-hexanol molecules per capsule.

- PLATON Reference : Spek, A.L. (1990), Acta Cryst. A46, C-34

- Output Values (Esd) may have been set to 99, 999 or 9999 to
Avoid Format Overflow

- Derived Parameter SU's (= Esd's) may be Incorrect in Cases
where Covariances in the Atom Parameters should have been taken
into Account (e.g. Those Involving Atoms That were Refined with Constraints)

- ROUNDING, in particular of the Input Coordinate Data, may
give deviating values for derived geometry parameters.
However, differences should be within the associated esd-range.

- PLATON is NOT a Finished Program. The Implementation of
Additional Options is Planned. Some of the More Advanced
Features are Experimental and may Contain Loose Ends.

- The Communication of Glitches Encountered will be Appreciated:
E-mail: a.l.spek@chem.uu.nl

- Recent versions of PLATON may be obtained by Anonymous FTP
from xraysoft.chem.uu.nl

- More INFO can be found on http://www.cryst.chem.uu.nl/platon/

PLATON-SUMMARY Page 37
#==============================================================================

Summary and Remarks : N = NOTE, W = WARNING, E = ERROR
#==============================================================================

N: No S.U.'s (esd) on observed/calculated parameters.
N: DISORDERED structure - ATOMS with Pop. .LT. 1.0 are not moved or as a group.
#------------------------------------------------------------------------------
N: Number of moved primary input atoms: .................................. 126
N: Number of Ignored Lines on INPUT ...................................... 2
of which blank in column 1 ..................................... 2
N: Number of modified (= # ) ATOM labels ................................. 44
W: Number of unusual anisotropic displacement parameters ................. 4
N: Total Potential Solvent Accessible Area Vol .................. 3862.7 Ang3
N: Electron Count / Cell = 661 - To be included in D(calc), F000 & Mol.Wght.

#==============================================================================

;

_diffrn_ambient_temperature      188(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40573
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         23.00
_reflns_number_total             5988
_reflns_number_gt                4271
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, L.Barbour (1999); http://x-seed.net/'
_computing_publication_material  ?

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00058(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5988
_refine_ls_number_parameters     567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1557
_refine_ls_wR_factor_gt          0.1438
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.97243(5) 0.13122(5) 0.14910(10) 0.0410(5) Uani 1 1 d . . .
O2A O 0.91666(5) -0.01461(5) 0.05690(10) 0.0411(5) Uani 1 1 d . . .
O1B O 0.85711(7) -0.09208(7) 0.11506(13) 0.0672(7) Uani 1 1 d . . .
O2B O 0.75769(7) -0.14742(7) 0.31397(11) 0.0599(6) Uani 1 1 d . . .
O1C O 0.71893(6) -0.12210(6) 0.42017(10) 0.0470(5) Uani 1 1 d . . .
O2C O 0.77442(7) 0.02538(6) 0.51194(10) 0.0534(5) Uani 1 1 d . . .
O1D O 0.85049(7) 0.09870(8) 0.47005(10) 0.0624(6) Uani 1 1 d . . .
O2D O 0.95372(7) 0.15455(9) 0.27837(14) 0.0913(9) Uani 1 1 d . . .
O1E O 0.9873(2) 0.2345(3) 0.3534(4) 0.058(2) Uani 0.50 1 d P A 2
O1F O 1.0098(3) 0.2409(3) 0.3402(5) 0.072(2) Uani 0.50 1 d P B 1
O1W O 1.0000 0.0000 0.0860(2) 0.0568(9) Uani 1 3 d S . .
C1A C 0.89418(7) 0.08495(7) 0.13377(12) 0.0297(6) Uani 1 1 d . . .
C2A C 0.93646(7) 0.09107(7) 0.12835(12) 0.0307(6) Uani 1 1 d . . .
C3A C 0.94379(8) 0.05795(8) 0.10261(12) 0.0334(6) Uani 1 1 d . . .
H3A H 0.9730 0.0627 0.0993 0.040 Uiso 1 1 calc R . .
C4A C 0.90838(7) 0.01809(7) 0.08184(12) 0.0304(6) Uani 1 1 d . . .
C5A C 0.86521(7) 0.00983(7) 0.08588(12) 0.0288(6) Uani 1 1 d . . .
C6A C 0.85960(7) 0.04399(8) 0.11284(12) 0.0312(6) Uani 1 1 d . . .
H6A H 0.8304 0.0390 0.1172 0.037 Uiso 1 1 calc R . .
C7A C 0.82558(7) -0.03494(7) 0.06438(13) 0.0316(6) Uani 1 1 d . . .
H7A H 0.8373 -0.0494 0.0312 0.038 Uiso 1 1 calc R . .
C8A C 0.79099(8) -0.03033(8) 0.02000(13) 0.0391(6) Uani 1 1 d . . .
H8AB H 0.7673 -0.0597 0.0054 0.059 Uiso 1 1 calc R . .
H8AA H 0.8048 -0.0126 -0.0239 0.059 Uiso 1 1 calc R . .
H8AC H 0.7787 -0.0158 0.0500 0.059 Uiso 1 1 calc R . .
C1B C 0.80662(7) -0.06490(7) 0.13075(13) 0.0306(6) Uani 1 1 d . . .
C2B C 0.82333(9) -0.09136(9) 0.15410(16) 0.0466(7) Uani 1 1 d . . .
C3B C 0.80687(9) -0.11804(9) 0.21448(16) 0.0519(8) Uani 1 1 d . . .
H3B H 0.8191 -0.1357 0.2291 0.062 Uiso 1 1 calc R . .
C4B C 0.77251(9) -0.11938(8) 0.25430(14) 0.0422(7) Uani 1 1 d . . .
C5B C 0.75357(7) -0.09443(7) 0.23313(13) 0.0297(6) Uani 1 1 d . . .
C6B C 0.77177(7) -0.06750(7) 0.17177(12) 0.0287(6) Uani 1 1 d . . .
H6B H 0.7596 -0.0498 0.1570 0.034 Uiso 1 1 calc R . .
C7B C 0.71462(7) -0.09707(8) 0.27479(12) 0.0293(6) Uani 1 1 d . . .
H7B H 0.6984 -0.1273 0.2969 0.035 Uiso 1 1 calc R . .
C8B C 0.68184(8) -0.09290(9) 0.22480(14) 0.0392(6) Uani 1 1 d . . .
H8BC H 0.6957 -0.0630 0.2045 0.059 Uiso 1 1 calc R . .
H8BB H 0.6557 -0.0987 0.2531 0.059 Uiso 1 1 calc R . .
H8BA H 0.6731 -0.1143 0.1847 0.059 Uiso 1 1 calc R . .
C1C C 0.73002(7) -0.06450(7) 0.33852(12) 0.0274(6) Uani 1 1 d . . .
C2C C 0.73191(8) -0.07785(8) 0.40945(13) 0.0357(6) Uani 1 1 d . . .
C3C C 0.74564(9) -0.04876(9) 0.46735(13) 0.0427(7) Uani 1 1 d . . .
H3C H 0.7458 -0.0589 0.5156 0.051 Uiso 1 1 calc R . .
C4C C 0.75922(8) -0.00482(8) 0.45496(13) 0.0378(6) Uani 1 1 d . . .
C5C C 0.75882(7) 0.01110(8) 0.38500(12) 0.0309(6) Uani 1 1 d . . .
C6C C 0.74389(7) -0.02009(8) 0.32844(13) 0.0292(6) Uani 1 1 d . . .
H6C H 0.7432 -0.0103 0.2802 0.035 Uiso 1 1 calc R . .
C7C C 0.77404(8) 0.05958(8) 0.37130(13) 0.0340(6) Uani 1 1 d . . .
H7C H 0.7734 0.0724 0.4200 0.041 Uiso 1 1 calc R . .
C8C C 0.74271(8) 0.06626(9) 0.32161(14) 0.0424(7) Uani 1 1 d . . .
H8CC H 0.7406 0.0524 0.2739 0.064 Uiso 1 1 calc R . .
H8CB H 0.7540 0.0979 0.3148 0.064 Uiso 1 1 calc R . .
H8CA H 0.7134 0.0527 0.3442 0.064 Uiso 1 1 calc R . .
C1D C 0.82203(8) 0.08500(8) 0.34527(14) 0.0363(6) Uani 1 1 d . . .
C2D C 0.85687(9) 0.10227(9) 0.39488(14) 0.0474(7) Uani 1 1 d . . .
C3D C 0.89985(9) 0.12485(11) 0.37137(16) 0.0650(10) Uani 1 1 d . . .
H3D H 0.9232 0.1360 0.4061 0.078 Uiso 1 1 calc R . .
C4D C 0.90945(9) 0.13144(10) 0.29733(17) 0.0590(9) Uani 1 1 d . . .
C5D C 0.87615(8) 0.11527(8) 0.24484(14) 0.0389(6) Uani 1 1 d . . .
C6D C 0.83299(8) 0.09188(7) 0.27114(13) 0.0335(6) Uani 1 1 d . . .
H6D H 0.8096 0.0799 0.2364 0.040 Uiso 1 1 calc R . .
C7D C 0.88695(8) 0.12167(8) 0.16361(14) 0.0365(6) Uani 1 1 d . . .
H7D H 0.9158 0.1497 0.1589 0.044 Uiso 1 1 calc R . .
C8D C 0.85382(9) 0.12752(9) 0.11728(16) 0.0491(7) Uani 1 1 d . . .
H8DC H 0.8247 0.1008 0.1206 0.074 Uiso 1 1 calc R . .
H8DB H 0.8636 0.1326 0.0661 0.074 Uiso 1 1 calc R . .
H8DA H 0.8519 0.1529 0.1354 0.074 Uiso 1 1 calc R . .
C1E C 1.0129(3) 0.2715(4) 0.3026(7) 0.061(4) Uani 0.50 1 d P A 2
H1E1 H 1.0445 0.2804 0.3059 0.073 Uiso 0.50 1 calc PR A 2
H1E2 H 1.0099 0.2971 0.3173 0.073 Uiso 0.50 1 calc PR A 2
C2E C 0.9976(5) 0.2593(3) 0.2242(8) 0.064(3) Uani 0.50 1 d P A 2
H2E H 0.9908 0.2279 0.2215 0.077 Uiso 0.50 1 calc PR A 2
C3E C 1.0454(4) 0.2848(5) 0.1950(8) 0.106(5) Uani 0.50 1 d P A 2
H3E1 H 1.0632 0.2725 0.2155 0.127 Uiso 0.50 1 calc PR A 2
H3E2 H 1.0596 0.3165 0.2084 0.127 Uiso 0.50 1 calc PR A 2
C4E C 1.0413(3) 0.2788(3) 0.1070(4) 0.082(3) Uani 0.50 1 d P A 2
H4E1 H 1.0130 0.2519 0.0948 0.098 Uiso 0.50 1 calc PR A 2
H4E2 H 1.0408 0.3044 0.0848 0.098 Uiso 0.50 1 calc PR A 2
C5E C 1.0783(3) 0.2750(4) 0.0748(5) 0.091(3) Uani 0.50 1 d P A 2
H5E1 H 1.0712 0.2676 0.0224 0.109 Uiso 0.50 1 calc PR A 2
H5E2 H 1.0776 0.2491 0.0981 0.109 Uiso 0.50 1 calc PR A 2
C6E C 1.1278(5) 0.3140(5) 0.0783(5) 0.077(5) Uani 0.50 1 d P A 2
H6E1 H 1.1308 0.3392 0.0503 0.116 Uiso 0.50 1 calc PR A 2
H6E2 H 1.1472 0.3041 0.0573 0.116 Uiso 0.50 1 calc PR A 2
H6E3 H 1.1361 0.3228 0.1295 0.116 Uiso 0.50 1 calc PR A 2
C7E C 0.9516(2) 0.2545(2) 0.2148(4) 0.074(2) Uani 0.50 1 d P A 2
H7E1 H 0.9314 0.2316 0.2497 0.089 Uiso 0.50 1 calc PR A 2
H7E2 H 0.9411 0.2429 0.1649 0.089 Uiso 0.50 1 calc PR A 2
C8E C 0.9457(5) 0.3011(8) 0.2268(13) 0.070(5) Uani 0.50 1 d P A 2
H8E1 H 0.9527 0.3113 0.2777 0.105 Uiso 0.50 1 calc PR A 2
H8E2 H 0.9153 0.2934 0.2158 0.105 Uiso 0.50 1 calc PR A 2
H8E3 H 0.9660 0.3246 0.1938 0.105 Uiso 0.50 1 calc PR A 2
C1F C 1.0074(7) 0.2777(7) 0.3122(12) 0.140(10) Uani 0.50 1 d P B 1
H1F1 H 1.0347 0.3050 0.3263 0.168 Uiso 0.50 1 calc PR B 1
H1F2 H 0.9825 0.2784 0.3367 0.168 Uiso 0.50 1 calc PR B 1
C2F C 1.0014(5) 0.2787(4) 0.2293(9) 0.066(3) Uani 0.50 1 d P B 1
H2F H 0.9749 0.2494 0.2183 0.080 Uiso 0.50 1 calc PR B 1
C3F C 1.0273(4) 0.2879(4) 0.1678(8) 0.117(4) Uani 0.50 1 d P B 1
H3F1 H 1.0059 0.2679 0.1308 0.141 Uiso 0.50 1 calc PR B 1
H3F2 H 1.0330 0.3177 0.1541 0.141 Uiso 0.50 1 calc PR B 1
C4F C 1.0645(4) 0.2892(3) 0.1480(7) 0.090(3) Uani 0.50 1 d P B 1
H4F1 H 1.0581 0.2582 0.1484 0.108 Uiso 0.50 1 calc PR B 1
H4F2 H 1.0859 0.3045 0.1880 0.108 Uiso 0.50 1 calc PR B 1
C5F C 1.0903(4) 0.3102(4) 0.0737(5) 0.089(2) Uani 0.50 1 d P B 1
H5F1 H 1.0742 0.2917 0.0309 0.107 Uiso 0.50 1 calc PR B 1
H5F2 H 1.0952 0.3404 0.0664 0.107 Uiso 0.50 1 calc PR B 1
C6F C 1.1267(9) 0.3108(11) 0.0836(15) 0.217(15) Uani 0.50 1 d P B 1
H6F1 H 1.1415 0.3286 0.1271 0.325 Uiso 0.50 1 calc PR B 1
H6F2 H 1.1457 0.3238 0.0407 0.325 Uiso 0.50 1 calc PR B 1
H6F3 H 1.1209 0.2806 0.0908 0.325 Uiso 0.50 1 calc PR B 1
C7F C 0.9883(3) 0.3115(3) 0.2036(4) 0.075(2) Uani 0.50 1 d P B 1
H7F1 H 1.0061 0.3402 0.2288 0.090 Uiso 0.50 1 calc PR B 1
H7F2 H 0.9928 0.3162 0.1501 0.090 Uiso 0.50 1 calc PR B 1
C8F C 0.9451(8) 0.2938(9) 0.2205(14) 0.116(9) Uani 0.50 1 d P B 1
H8F1 H 0.9279 0.2656 0.1948 0.173 Uiso 0.50 1 calc PR B 1
H8F2 H 0.9349 0.3141 0.2055 0.173 Uiso 0.50 1 calc PR B 1
H8F3 H 0.9411 0.2888 0.2735 0.173 Uiso 0.50 1 calc PR B 1
H1A H 1.0123(14) 0.1351(13) 0.135(2) 0.128(14) Uiso 1 1 d . . .
H1B H 0.8802(15) -0.0637(16) 0.086(3) 0.143(16) Uiso 1 1 d . . .
H2B H 0.7416(13) -0.1395(12) 0.352(2) 0.115(14) Uiso 1 1 d . . .
H1C H 0.7297(10) -0.1259(11) 0.4676(19) 0.082(11) Uiso 1 1 d . . .
H2C H 0.7684(13) 0.0120(13) 0.560(2) 0.113(14) Uiso 1 1 d . . .
H1D H 0.8180(14) 0.0718(14) 0.485(2) 0.117(14) Uiso 1 1 d . . .
H2D H 0.955(2) 0.143(2) 0.229(4) 0.22(3) Uiso 1 1 d . . .
H2A H 0.952(3) -0.013(3) 0.055(5) 0.29(4) Uiso 1 1 d . . .

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
O1A 0.0275(10) 0.0346(10) 0.0522(11) -0.0120(8) -0.0005(8) 0.0091(8)
O2A 0.0363(10) 0.0362(10) 0.0542(11) -0.0109(8) 0.0014(8) 0.0207(9)
O1B 0.0705(15) 0.0614(14) 0.0950(17) 0.0369(12) 0.0494(13) 0.0519(12)
O2B 0.0737(14) 0.0706(14) 0.0585(13) 0.0315(11) 0.0277(11) 0.0534(12)
O1C 0.0705(13) 0.0375(11) 0.0324(11) 0.0010(8) -0.0052(10) 0.0265(10)
O2C 0.0839(15) 0.0509(12) 0.0290(11) -0.0121(10) -0.0075(10) 0.0364(11)
O1D 0.0553(13) 0.0845(16) 0.0337(12) -0.0249(10) -0.0054(10) 0.0247(12)
O2D 0.0328(12) 0.116(2) 0.0838(17) -0.0577(16) 0.0080(11) 0.0059(12)
O1E 0.058(4) 0.064(4) 0.037(3) 0.002(3) 0.010(3) 0.018(4)
O1F 0.076(5) 0.058(4) 0.066(5) -0.002(4) -0.020(4) 0.021(5)
O1W 0.0416(12) 0.0416(12) 0.087(3) 0.000 0.000 0.0208(6)
C1A 0.0314(14) 0.0301(14) 0.0256(13) -0.0006(10) 0.0039(10) 0.0139(12)
C2A 0.0285(14) 0.0291(13) 0.0299(14) -0.0058(11) -0.0012(10) 0.0108(11)
C3A 0.0275(14) 0.0374(15) 0.0381(15) -0.0059(12) -0.0012(11) 0.0182(12)
C4A 0.0339(15) 0.0302(14) 0.0299(14) -0.0035(11) 0.0011(11) 0.0181(12)
C5A 0.0323(14) 0.0315(14) 0.0235(13) -0.0008(10) 0.0021(10) 0.0167(12)
C6A 0.0255(13) 0.0359(15) 0.0322(14) 0.0005(11) 0.0051(11) 0.0153(12)
C7A 0.0284(13) 0.0310(14) 0.0345(14) -0.0059(11) 0.0002(11) 0.0142(11)
C8A 0.0364(15) 0.0438(15) 0.0330(15) -0.0056(12) -0.0016(12) 0.0169(13)
C1B 0.0266(13) 0.0287(13) 0.0353(14) -0.0059(11) 0.0008(11) 0.0128(11)
C2B 0.0431(16) 0.0459(17) 0.0620(19) 0.0106(14) 0.0206(14) 0.0305(14)
C3B 0.0566(18) 0.0555(18) 0.064(2) 0.0187(16) 0.0200(16) 0.0430(16)
C4B 0.0468(16) 0.0435(16) 0.0422(16) 0.0079(13) 0.0082(13) 0.0270(14)
C5B 0.0256(13) 0.0304(13) 0.0327(14) -0.0039(11) -0.0032(11) 0.0137(11)
C6B 0.0266(13) 0.0271(13) 0.0317(14) -0.0057(11) -0.0051(11) 0.0129(11)
C7B 0.0265(13) 0.0309(13) 0.0278(13) -0.0025(11) -0.0006(10) 0.0125(11)
C8B 0.0285(14) 0.0540(17) 0.0361(14) -0.0082(13) -0.0043(11) 0.0214(13)
C1C 0.0246(13) 0.0357(14) 0.0248(13) -0.0017(11) 0.0002(10) 0.0173(11)
C2C 0.0424(15) 0.0352(15) 0.0321(15) 0.0008(12) -0.0004(12) 0.0214(12)
C3C 0.0626(18) 0.0476(17) 0.0230(14) 0.0009(12) -0.0044(12) 0.0314(15)
C4C 0.0459(16) 0.0447(17) 0.0268(15) -0.0094(12) -0.0052(12) 0.0256(13)
C5C 0.0315(14) 0.0380(14) 0.0276(14) -0.0032(11) 0.0018(11) 0.0205(12)
C6C 0.0273(13) 0.0383(15) 0.0249(13) 0.0004(11) 0.0023(10) 0.0185(11)
C7C 0.0359(14) 0.0369(14) 0.0329(14) -0.0064(11) 0.0031(11) 0.0209(12)
C8C 0.0390(15) 0.0458(16) 0.0494(17) 0.0074(13) 0.0110(13) 0.0265(13)
C1D 0.0363(15) 0.0341(14) 0.0414(16) -0.0122(12) -0.0008(12) 0.0197(12)
C2D 0.0409(17) 0.0568(18) 0.0377(16) -0.0215(14) -0.0006(13) 0.0194(14)
C3D 0.0395(18) 0.094(2) 0.0475(19) -0.0405(17) -0.0090(14) 0.0231(17)
C4D 0.0301(16) 0.068(2) 0.057(2) -0.0328(16) 0.0040(14) 0.0085(15)
C5D 0.0335(15) 0.0343(14) 0.0441(16) -0.0137(12) 0.0045(13) 0.0134(12)
C6D 0.0339(14) 0.0310(14) 0.0365(15) -0.0086(11) 0.0000(11) 0.0170(12)
C7D 0.0315(14) 0.0270(14) 0.0481(16) -0.0021(12) 0.0098(12) 0.0125(11)
C8D 0.0549(18) 0.0488(17) 0.0564(18) 0.0065(14) 0.0155(14) 0.0355(15)
C1E 0.037(4) 0.045(5) 0.048(6) 0.003(5) -0.001(4) -0.020(5)
C2E 0.088(7) 0.051(7) 0.058(5) 0.015(6) 0.006(4) 0.036(7)
C3E 0.095(10) 0.170(11) 0.099(10) -0.017(8) -0.022(8) 0.101(9)
C4E 0.065(5) 0.130(7) 0.042(4) -0.032(4) -0.024(4) 0.042(5)
C5E 0.109(8) 0.095(7) 0.083(6) -0.005(5) 0.019(5) 0.062(6)
C6E 0.082(12) 0.094(10) 0.037(5) -0.021(5) -0.002(6) 0.030(8)
C7E 0.089(5) 0.069(5) 0.052(4) -0.004(3) -0.030(4) 0.030(4)
C8E 0.039(6) 0.084(10) 0.085(10) -0.035(7) -0.011(6) 0.029(6)
C1F 0.202(17) 0.183(19) 0.100(14) -0.018(11) -0.057(11) 0.144(16)
C2F 0.078(7) 0.070(9) 0.076(7) 0.008(8) 0.001(5) 0.056(9)
C3F 0.103(9) 0.129(9) 0.090(9) 0.024(7) 0.057(8) 0.036(8)
C4F 0.114(9) 0.078(6) 0.077(7) 0.003(5) -0.001(7) 0.048(6)
C5F 0.097(8) 0.092(7) 0.080(6) 0.003(5) 0.006(5) 0.047(6)
C6F 0.16(3) 0.19(3) 0.32(3) -0.036(19) -0.093(19) 0.10(2)
C7F 0.075(5) 0.071(5) 0.074(5) -0.011(4) 0.010(4) 0.032(5)
C8F 0.165(18) 0.088(12) 0.073(12) 0.016(10) 0.009(11) 0.048(11)

_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
O1A C2A 1.390(3) . ?
O2A C4A 1.389(3) . ?
O1B C2B 1.391(3) . ?
O2B C4B 1.381(3) . ?
O1C C2C 1.392(3) . ?
O2C C4C 1.385(3) . ?
O1D C2D 1.385(3) . ?
O2D C4D 1.385(3) . ?
O1E C1E 1.475(14) . ?
O1F C1F 1.43(2) . ?
C1A C2A 1.388(3) . ?
C1A C6A 1.389(3) . ?
C1A C7D 1.528(3) . ?
C2A C3A 1.388(3) . ?
C3A C4A 1.377(3) . ?
C4A C5A 1.390(3) . ?
C5A C6A 1.394(3) . ?
C5A C7A 1.535(3) . ?
C7A C1B 1.520(3) . ?
C7A C8A 1.530(3) . ?
C1B C2B 1.386(3) . ?
C1B C6B 1.394(3) . ?
C2B C3B 1.371(4) . ?
C3B C4B 1.385(4) . ?
C4B C5B 1.388(3) . ?
C5B C6B 1.395(3) . ?
C5B C7B 1.522(3) . ?
C7B C1C 1.525(3) . ?
C7B C8B 1.528(3) . ?
C1C C6C 1.389(3) . ?
C1C C2C 1.389(3) . ?
C2C C3C 1.376(3) . ?
C3C C4C 1.382(4) . ?
C4C C5C 1.395(3) . ?
C5C C6C 1.399(3) . ?
C5C C7C 1.523(3) . ?
C7C C8C 1.528(3) . ?
C7C C1D 1.530(3) . ?
C1D C2D 1.390(4) . ?
C1D C6D 1.394(3) . ?
C2D C3D 1.371(4) . ?
C3D C4D 1.383(4) . ?
C4D C5D 1.391(4) . ?
C5D C6D 1.394(3) . ?
C5D C7D 1.518(4) . ?
C7D C8D 1.528(4) . ?
C1E C2E 1.51(2) . ?
C2E C7E 1.541(18) . ?
C2E C3E 1.55(2) . ?
C3E C4E 1.617(15) . ?
C4E C5E 1.488(11) . ?
C5E C6E 1.580(18) . ?
C7E C8E 1.76(2) . ?
C1F C2F 1.53(3) . ?
C2F C3F 1.374(18) . ?
C2F C7F 1.505(14) . ?
C3F C4F 1.331(16) . ?
C3F C7F 2.021(15) . ?
C4F C5F 1.590(15) . ?
C5F C6F 1.27(3) . ?
C7F C8F 1.35(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
C2A C1A C6A 116.8(2) . . ?
C2A C1A C7D 120.5(2) . . ?
C6A C1A C7D 122.7(2) . . ?
C1A C2A C3A 121.5(2) . . ?
C1A C2A O1A 119.5(2) . . ?
C3A C2A O1A 118.9(2) . . ?
C4A C3A C2A 119.4(2) . . ?
C3A C4A O2A 118.1(2) . . ?
C3A C4A C5A 122.0(2) . . ?
O2A C4A C5A 119.9(2) . . ?
C4A C5A C6A 116.4(2) . . ?
C4A C5A C7A 122.1(2) . . ?
C6A C5A C7A 121.5(2) . . ?
C1A C6A C5A 123.9(2) . . ?
C1B C7A C8A 113.52(19) . . ?
C1B C7A C5A 111.10(19) . . ?
C8A C7A C5A 112.70(19) . . ?
C2B C1B C6B 116.0(2) . . ?
C2B C1B C7A 121.4(2) . . ?
C6B C1B C7A 122.6(2) . . ?
C3B C2B C1B 121.9(2) . . ?
C3B C2B O1B 118.1(2) . . ?
C1B C2B O1B 120.0(2) . . ?
C2B C3B C4B 120.4(2) . . ?
O2B C4B C3B 116.7(2) . . ?
O2B C4B C5B 122.6(2) . . ?
C3B C4B C5B 120.8(2) . . ?
C4B C5B C6B 116.6(2) . . ?
C4B C5B C7B 121.1(2) . . ?
C6B C5B C7B 122.3(2) . . ?
C1B C6B C5B 124.3(2) . . ?
C5B C7B C1C 111.36(17) . . ?
C5B C7B C8B 112.81(19) . . ?
C1C C7B C8B 112.68(19) . . ?
C6C C1C C2C 116.8(2) . . ?
C6C C1C C7B 122.0(2) . . ?
C2C C1C C7B 121.2(2) . . ?
C3C C2C C1C 121.7(2) . . ?
C3C C2C O1C 120.9(2) . . ?
C1C C2C O1C 117.4(2) . . ?
C2C C3C C4C 119.7(2) . . ?
C3C C4C O2C 120.9(2) . . ?
C3C C4C C5C 121.8(2) . . ?
O2C C4C C5C 117.3(2) . . ?
C4C C5C C6C 116.0(2) . . ?
C4C C5C C7C 121.8(2) . . ?
C6C C5C C7C 122.2(2) . . ?
C1C C6C C5C 124.0(2) . . ?
C5C C7C C8C 112.9(2) . . ?
C5C C7C C1D 111.68(19) . . ?
C8C C7C C1D 112.9(2) . . ?
C2D C1D C6D 116.8(2) . . ?
C2D C1D C7C 121.3(2) . . ?
C6D C1D C7C 121.9(2) . . ?
C3D C2D O1D 116.3(2) . . ?
C3D C2D C1D 121.1(3) . . ?
O1D C2D C1D 122.6(2) . . ?
C2D C3D C4D 120.4(3) . . ?
C3D C4D O2D 116.6(3) . . ?
C3D C4D C5D 121.4(2) . . ?
O2D C4D C5D 122.0(3) . . ?
C4D C5D C6D 116.3(2) . . ?
C4D C5D C7D 121.1(2) . . ?
C6D C5D C7D 122.6(2) . . ?
C1D C6D C5D 124.0(2) . . ?
C5D C7D C1A 110.95(19) . . ?
C5D C7D C8D 114.2(2) . . ?
C1A C7D C8D 111.8(2) . . ?
O1E C1E C2E 111.9(8) . . ?
C1E C2E C7E 109.8(11) . . ?
C1E C2E C3E 92.0(11) . . ?
C7E C2E C3E 142.5(11) . . ?
C2E C3E C4E 105.4(10) . . ?
C5E C4E C3E 112.2(8) . . ?
C4E C5E C6E 122.4(10) . . ?
C2E C7E C8E 119.1(7) . . ?
O1F C1F C2F 116.4(15) . . ?
C3F C2F C7F 89.0(11) . . ?
C3F C2F C1F 136.9(16) . . ?
C7F C2F C1F 115.0(11) . . ?
C4F C3F C2F 138.5(17) . . ?
C4F C3F C7F 157.2(11) . . ?
C2F C3F C7F 48.1(7) . . ?
C3F C4F C5F 124.6(11) . . ?
C6F C5F C4F 102.6(15) . . ?
C8F C7F C2F 106.0(13) . . ?
C8F C7F C3F 135.6(14) . . ?
C2F C7F C3F 42.8(7) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        23.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.051