# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Chun-li Bai'
'Shi-Zhao Kang'
'Jun Lu'
'Li-Jun Wan'
'Chen Wang'
'Sai-Long Xu'
'Qing-Dao Zeng'

_publ_contact_author_name        'Prof Chun-li Bai'
_publ_contact_author_address     
;
Chemistry
Institute of Chemistry, Chinese Academy of Sciences
Beiyi Str. 2, Beijing, China
Beijing
100080
CHINA
;

_publ_contact_author_email       CLBAI@INFOC3.ICAS.AC.CN

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Synthesis of a novel axially chiral amphiphile and
study on its two and three dimensional assembly behavior
;

data_a
_database_code_CSD               200956

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H54 O6'
_chemical_formula_weight         654.85

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.539(3)
_cell_length_b                   17.754(4)
_cell_length_c                   13.718(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.78(3)
_cell_angle_gamma                90.00
_cell_volume                     3782.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    30226
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  0.985

_exptl_special_details           
; 
ABSCOR by T.Higashi    8 March, 1995
;

_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  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30226
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.1431
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8609
_reflns_number_gt                2047
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
Molecular Structure Corporation (1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The
Woodlands, TX 77381, USA.
;
_computing_cell_refinement       
;
Molecular Structure Corporation (1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The
Woodlands, TX 77381 USA.
;
_computing_data_reduction        
;
Sheldrick, G. M. (1997) SHELXS97, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_computing_structure_solution    
;
Sheldrick, G. M. (1997) SHELXS97, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_computing_structure_refinement  
;
Sheldrick, G. M. (1997) SHELXL97, Program
for the Refinement of Crystal Structure,
University of Gottingen, Germany.
;
_computing_molecular_graphics    
;
Interactive Molecular Graphics XP, Virsion
4.2 for MSDOS (1990), Siemens Analytical
X-ray Instruments Inc., Madison, Wisconsin,
USA.
;
_computing_publication_material  
;
Sheldrick, G. M. (1997) SHELXL97, Program
for the refinement of Crystal Structure,
University of Gottingen, Germany.
;

_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^)+(0.0063P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   
;
hydrogen atoms are generated by HFIX
instructions' or 'difmap'
;
_refine_ls_hydrogen_treatment    
;
hydrogen coordinates ride on the coordinates
of the previous atom, the isotropic U values
are 1.2 OR 1.5 time over the U values of the
previous atom.
;

_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00215(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         8609
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2315
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_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
O1 O 1.17349(11) -0.16448(10) 0.61562(10) 0.0763(5) Uani 1 1 d . . .
O2 O 1.12069(15) -0.16528(12) 0.38216(13) 0.1034(7) Uani 1 1 d . . .
O3 O 1.33190(15) 0.41788(12) 0.81445(15) 0.1546(11) Uani 1 1 d . . .
O4 O 1.44052(13) 0.45492(12) 0.74008(13) 0.1305(9) Uani 1 1 d . . .
O5 O 1.54262(14) 0.43923(13) 1.12305(15) 0.1495(11) Uani 1 1 d . . .
O6 O 1.65029(17) 0.48036(14) 1.04813(16) 0.1788(12) Uani 1 1 d . . .
C1 C 1.18125(18) -0.26763(16) 0.46596(18) 0.0660(8) Uani 1 1 d . . .
C2 C 1.1838(2) -0.21629(18) 0.3908(2) 0.0832(10) Uani 1 1 d . . .
C3 C 1.2529(3) -0.2196(2) 0.3264(2) 0.1107(13) Uani 1 1 d . . .
H3 H 1.2553 -0.1856 0.2750 0.133 Uiso 1 1 calc R . .
C4 C 1.3148(3) -0.2713(3) 0.3388(3) 0.1195(16) Uani 1 1 d . . .
H4 H 1.3597 -0.2719 0.2954 0.143 Uiso 1 1 calc R . .
C5 C 1.3152(2) -0.3244(2) 0.4142(3) 0.1032(12) Uani 1 1 d . . .
C6 C 1.3804(3) -0.3797(3) 0.4307(3) 0.1319(18) Uani 1 1 d . . .
H6 H 1.4263 -0.3814 0.3889 0.158 Uiso 1 1 calc R . .
C7 C 1.3782(3) -0.4294(3) 0.5042(4) 0.1452(18) Uani 1 1 d . . .
H7 H 1.4214 -0.4653 0.5124 0.174 Uiso 1 1 calc R . .
C8 C 1.3101(3) -0.4265(2) 0.5681(2) 0.1206(13) Uani 1 1 d . . .
H8 H 1.3083 -0.4601 0.6201 0.145 Uiso 1 1 calc R . .
C9 C 1.24664(19) -0.37472(19) 0.5545(2) 0.0864(9) Uani 1 1 d . . .
H9 H 1.2014 -0.3744 0.5973 0.104 Uiso 1 1 calc R . .
C10 C 1.24610(19) -0.32229(18) 0.4795(2) 0.0752(8) Uani 1 1 d . . .
C11 C 1.10687(16) -0.26544(14) 0.53330(16) 0.0604(7) Uani 1 1 d . . .
C12 C 1.10553(17) -0.21301(14) 0.60759(17) 0.0638(8) Uani 1 1 d . . .
C13 C 1.03830(18) -0.21205(15) 0.67231(17) 0.0786(9) Uani 1 1 d . . .
H13 H 1.0385 -0.1773 0.7231 0.094 Uiso 1 1 calc R . .
C14 C 0.97316(18) -0.26129(17) 0.66133(19) 0.0860(9) Uani 1 1 d . . .
H14 H 0.9286 -0.2595 0.7049 0.103 Uiso 1 1 calc R . .
C15 C 0.96967(17) -0.31527(17) 0.5868(2) 0.0716(8) Uani 1 1 d . . .
C16 C 0.9012(2) -0.36765(19) 0.5740(2) 0.1024(11) Uani 1 1 d . . .
H16 H 0.8562 -0.3670 0.6172 0.123 Uiso 1 1 calc R . .
C17 C 0.8999(2) -0.41849(19) 0.5004(3) 0.1187(12) Uani 1 1 d . . .
H17 H 0.8548 -0.4526 0.4939 0.142 Uiso 1 1 calc R . .
C18 C 0.9660(2) -0.41958(18) 0.4350(2) 0.1173(12) Uani 1 1 d . . .
H18 H 0.9644 -0.4540 0.3839 0.141 Uiso 1 1 calc R . .
C19 C 1.0333(2) -0.37064(16) 0.44469(18) 0.0897(10) Uani 1 1 d . . .
H19 H 1.0773 -0.3726 0.4003 0.108 Uiso 1 1 calc R . .
C20 C 1.03775(17) -0.31660(15) 0.52122(18) 0.0650(7) Uani 1 1 d . . .
C21 C 1.17255(15) -0.10730(15) 0.68882(16) 0.0757(8) Uani 1 1 d . . .
H21A H 1.1712 -0.1302 0.7530 0.091 Uiso 1 1 calc R . .
H21B H 1.1216 -0.0762 0.6798 0.091 Uiso 1 1 calc R . .
C22 C 1.25122(15) -0.06039(14) 0.68103(15) 0.0728(8) Uani 1 1 d . . .
H22A H 1.2530 -0.0399 0.6155 0.087 Uiso 1 1 calc R . .
H22B H 1.3015 -0.0922 0.6911 0.087 Uiso 1 1 calc R . .
C23 C 1.25593(14) 0.00398(14) 0.75351(15) 0.0723(8) Uani 1 1 d . . .
H23A H 1.2077 0.0376 0.7405 0.087 Uiso 1 1 calc R . .
H23B H 1.2501 -0.0162 0.8187 0.087 Uiso 1 1 calc R . .
C24 C 1.33796(16) 0.04852(13) 0.75067(16) 0.0765(8) Uani 1 1 d . . .
H24A H 1.3860 0.0141 0.7599 0.092 Uiso 1 1 calc R . .
H24B H 1.3421 0.0704 0.6862 0.092 Uiso 1 1 calc R . .
C25 C 1.34751(15) 0.11046(14) 0.82443(16) 0.0767(8) Uani 1 1 d . . .
H25A H 1.2992 0.1446 0.8152 0.092 Uiso 1 1 calc R . .
H25B H 1.3433 0.0884 0.8888 0.092 Uiso 1 1 calc R . .
C26 C 1.42867(15) 0.15573(14) 0.82276(16) 0.0772(8) Uani 1 1 d . . .
H26A H 1.4321 0.1800 0.7596 0.093 Uiso 1 1 calc R . .
H26B H 1.4775 0.1219 0.8302 0.093 Uiso 1 1 calc R . .
C27 C 1.43530(17) 0.21506(13) 0.90105(16) 0.0835(9) Uani 1 1 d . . .
H27A H 1.3843 0.2465 0.8959 0.100 Uiso 1 1 calc R . .
H27B H 1.4347 0.1901 0.9639 0.100 Uiso 1 1 calc R . .
C28 C 1.51291(16) 0.26534(14) 0.89971(17) 0.0842(9) Uani 1 1 d . . .
H28A H 1.5137 0.2919 0.8380 0.101 Uiso 1 1 calc R . .
H28B H 1.5647 0.2349 0.9056 0.101 Uiso 1 1 calc R . .
C29 C 1.51214(18) 0.32281(17) 0.98377(18) 0.1025(10) Uani 1 1 d . . .
H29A H 1.4582 0.3503 0.9809 0.123 Uiso 1 1 calc R . .
H29B H 1.5158 0.2962 1.0455 0.123 Uiso 1 1 calc R . .
C30 C 1.58389(17) 0.37628(17) 0.97892(17) 0.0992(10) Uani 1 1 d . . .
H30A H 1.5802 0.4015 0.9162 0.119 Uiso 1 1 calc R . .
H30B H 1.6373 0.3480 0.9816 0.119 Uiso 1 1 calc R . .
C31 C 1.5883(2) 0.43511(18) 1.0572(2) 0.0972(11) Uani 1 1 d . . .
C32 C 1.1180(3) -0.11260(19) 0.3036(2) 0.1628(19) Uani 1 1 d . . .
H32A H 1.1767 -0.0981 0.2907 0.195 Uiso 1 1 calc R . .
H32B H 1.0954 -0.1385 0.2460 0.195 Uiso 1 1 calc R . .
C33 C 1.0772(4) -0.0565(2) 0.3130(3) 0.306(4) Uani 1 1 d . . .
H33A H 1.0183 -0.0698 0.2949 0.368 Uiso 1 1 calc R . .
H33B H 1.0963 -0.0224 0.2628 0.368 Uiso 1 1 calc R . .
C34 C 1.0717(4) -0.0100(2) 0.4029(4) 0.244(3) Uani 1 1 d . . .
H34A H 1.0126 0.0066 0.4088 0.292 Uiso 1 1 calc R . .
H34B H 1.0856 -0.0417 0.4588 0.292 Uiso 1 1 calc R . .
C35 C 1.1208(3) 0.0480(3) 0.4067(3) 0.1785(19) Uani 1 1 d . . .
H35A H 1.1068 0.0789 0.3501 0.214 Uiso 1 1 calc R . .
H35B H 1.1796 0.0308 0.4004 0.214 Uiso 1 1 calc R . .
C36 C 1.1183(2) 0.1004(2) 0.4997(2) 0.1300(13) Uani 1 1 d . . .
H36A H 1.0649 0.1287 0.4979 0.156 Uiso 1 1 calc R . .
H36B H 1.1191 0.0691 0.5578 0.156 Uiso 1 1 calc R . .
C37 C 1.1891(2) 0.1519(2) 0.5061(2) 0.1211(12) Uani 1 1 d . . .
H37A H 1.1887 0.1815 0.4466 0.145 Uiso 1 1 calc R . .
H37B H 1.2419 0.1228 0.5082 0.145 Uiso 1 1 calc R . .
C38 C 1.19178(18) 0.20633(17) 0.5925(2) 0.0993(10) Uani 1 1 d . . .
H38A H 1.1409 0.2380 0.5893 0.119 Uiso 1 1 calc R . .
H38B H 1.1907 0.1777 0.6527 0.119 Uiso 1 1 calc R . .
C39 C 1.2699(2) 0.25486(17) 0.5940(2) 0.1104(10) Uani 1 1 d . . .
H39A H 1.3200 0.2222 0.5961 0.133 Uiso 1 1 calc R . .
H39B H 1.2705 0.2822 0.5328 0.133 Uiso 1 1 calc R . .
C40 C 1.27986(18) 0.31015(15) 0.67439(19) 0.0969(10) Uani 1 1 d . . .
H40A H 1.2803 0.2836 0.7362 0.116 Uiso 1 1 calc R . .
H40B H 1.2307 0.3439 0.6726 0.116 Uiso 1 1 calc R . .
C41 C 1.36262(18) 0.35664(16) 0.66805(18) 0.0956(10) Uani 1 1 d . . .
H41A H 1.4113 0.3224 0.6692 0.115 Uiso 1 1 calc R . .
H41B H 1.3618 0.3825 0.6057 0.115 Uiso 1 1 calc R . .
C42 C 1.3766(2) 0.41276(17) 0.7457(2) 0.0852(10) Uani 1 1 d . . .
HO4 H 1.4571 0.5020 0.7905 0.080 Uiso 1 1 d . . .
HO6 H 1.6573 0.5245 1.0991 0.080 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
O1 0.0896(14) 0.0837(14) 0.0567(11) -0.0209(10) 0.0176(10) -0.0213(12)
O2 0.166(2) 0.0805(16) 0.0651(14) 0.0124(12) 0.0285(14) -0.0073(15)
O3 0.174(2) 0.171(2) 0.1236(17) -0.0712(16) 0.0680(17) -0.0806(18)
O4 0.1365(19) 0.145(2) 0.1117(16) -0.0564(14) 0.0368(14) -0.0613(17)
O5 0.162(2) 0.177(2) 0.1142(16) -0.0621(16) 0.0683(16) -0.0786(18)
O6 0.230(3) 0.162(2) 0.1492(19) -0.0863(17) 0.0933(18) -0.105(2)
C1 0.081(2) 0.076(2) 0.0419(16) -0.0085(15) 0.0089(16) -0.0202(18)
C2 0.107(3) 0.089(3) 0.055(2) -0.0159(19) 0.020(2) -0.023(2)
C3 0.140(4) 0.123(3) 0.071(2) -0.011(2) 0.039(3) -0.036(3)
C4 0.116(4) 0.155(4) 0.091(3) -0.045(3) 0.052(3) -0.046(3)
C5 0.088(3) 0.127(3) 0.095(3) -0.052(3) 0.020(3) -0.032(3)
C6 0.073(3) 0.161(5) 0.163(5) -0.077(3) 0.014(3) 0.003(3)
C7 0.116(4) 0.125(4) 0.192(5) -0.070(3) -0.035(4) 0.026(3)
C8 0.103(3) 0.121(3) 0.137(3) -0.023(2) -0.010(3) 0.034(3)
C9 0.086(3) 0.100(3) 0.072(2) -0.013(2) -0.0058(18) 0.015(2)
C10 0.070(2) 0.092(3) 0.064(2) -0.0234(19) 0.0058(19) -0.009(2)
C11 0.074(2) 0.0642(19) 0.0437(16) 0.0081(14) 0.0090(15) 0.0006(17)
C12 0.068(2) 0.073(2) 0.0515(17) 0.0001(15) 0.0115(16) -0.0062(17)
C13 0.075(2) 0.095(2) 0.0666(19) -0.0055(16) 0.0162(17) -0.0135(19)
C14 0.079(2) 0.106(3) 0.074(2) 0.0049(19) 0.0274(18) -0.005(2)
C15 0.062(2) 0.088(2) 0.0649(19) 0.0089(18) 0.0032(17) -0.0128(18)
C16 0.090(3) 0.111(3) 0.107(3) 0.013(2) 0.005(2) -0.032(2)
C17 0.114(3) 0.105(3) 0.137(3) -0.002(3) -0.003(3) -0.052(2)
C18 0.144(3) 0.116(3) 0.092(2) -0.009(2) -0.005(2) -0.053(3)
C19 0.115(3) 0.088(2) 0.066(2) -0.0086(18) 0.0032(18) -0.033(2)
C20 0.071(2) 0.072(2) 0.0510(17) 0.0104(15) -0.0036(16) -0.0166(17)
C21 0.079(2) 0.084(2) 0.0639(18) -0.0175(16) 0.0088(16) -0.0021(18)
C22 0.082(2) 0.079(2) 0.0572(16) -0.0098(15) 0.0017(15) -0.0060(17)
C23 0.072(2) 0.072(2) 0.0733(17) -0.0149(16) 0.0043(15) -0.0052(17)
C24 0.085(2) 0.075(2) 0.0707(18) -0.0080(16) 0.0088(16) -0.0006(17)
C25 0.083(2) 0.073(2) 0.0737(18) -0.0190(16) 0.0070(16) -0.0102(17)
C26 0.080(2) 0.077(2) 0.0759(19) -0.0135(16) 0.0104(16) -0.0070(17)
C27 0.101(2) 0.076(2) 0.0744(19) -0.0133(17) 0.0029(17) -0.0154(18)
C28 0.107(3) 0.078(2) 0.0678(18) -0.0125(17) 0.0032(17) -0.0140(19)
C29 0.112(3) 0.117(3) 0.079(2) -0.017(2) 0.0075(18) -0.036(2)
C30 0.098(2) 0.116(3) 0.085(2) -0.015(2) 0.0199(18) -0.027(2)
C31 0.121(3) 0.088(3) 0.083(2) -0.021(2) 0.019(2) -0.042(2)
C32 0.358(6) 0.076(3) 0.054(2) 0.014(2) 0.001(3) -0.037(4)
C33 0.735(13) 0.108(4) 0.073(3) -0.001(3) -0.052(5) 0.120(6)
C34 0.491(10) 0.104(4) 0.134(4) -0.017(4) -0.018(5) 0.011(5)
C35 0.257(5) 0.166(5) 0.112(3) -0.039(4) -0.017(3) -0.043(4)
C36 0.150(4) 0.111(3) 0.127(3) -0.019(2) -0.036(3) -0.009(3)
C37 0.125(3) 0.131(3) 0.106(3) -0.025(2) -0.017(2) 0.003(3)
C38 0.083(2) 0.102(3) 0.113(3) -0.005(2) -0.008(2) -0.013(2)
C39 0.124(3) 0.115(3) 0.093(2) -0.005(2) 0.002(2) -0.006(2)
C40 0.128(3) 0.081(2) 0.083(2) -0.0210(19) 0.0131(19) -0.017(2)
C41 0.119(3) 0.090(2) 0.077(2) -0.0177(18) 0.0003(19) -0.014(2)
C42 0.085(3) 0.088(3) 0.083(2) -0.008(2) 0.011(2) -0.027(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
O1 C12 1.365(2) . ?
O1 C21 1.428(2) . ?
O2 C2 1.338(3) . ?
O2 C32 1.427(3) . ?
O3 C42 1.192(3) . ?
O4 C42 1.248(3) . ?
O5 C31 1.168(3) . ?
O6 C31 1.264(3) . ?
C1 C2 1.378(3) . ?
C1 C10 1.407(3) . ?
C1 C11 1.502(3) . ?
C2 C3 1.413(3) . ?
C3 C4 1.336(4) . ?
C4 C5 1.399(4) . ?
C5 C10 1.420(3) . ?
C5 C6 1.425(4) . ?
C6 C7 1.341(4) . ?
C7 C8 1.395(4) . ?
C8 C9 1.358(3) . ?
C9 C10 1.387(3) . ?
C11 C12 1.381(3) . ?
C11 C20 1.412(3) . ?
C12 C13 1.392(3) . ?
C13 C14 1.343(3) . ?
C14 C15 1.401(3) . ?
C15 C20 1.410(3) . ?
C15 C16 1.420(3) . ?
C16 C17 1.354(3) . ?
C17 C18 1.385(3) . ?
C18 C19 1.363(3) . ?
C19 C20 1.422(3) . ?
C21 C22 1.486(3) . ?
C22 C23 1.515(3) . ?
C23 C24 1.502(3) . ?
C24 C25 1.499(3) . ?
C25 C26 1.496(3) . ?
C26 C27 1.506(3) . ?
C27 C28 1.501(3) . ?
C28 C29 1.540(3) . ?
C29 C30 1.467(3) . ?
C30 C31 1.498(3) . ?
C32 C33 1.190(5) . ?
C33 C34 1.489(5) . ?
C34 C35 1.282(5) . ?
C35 C36 1.581(4) . ?
C36 C37 1.430(3) . ?
C37 C38 1.530(3) . ?
C38 C39 1.489(3) . ?
C39 C40 1.481(3) . ?
C40 C41 1.533(3) . ?
C41 C42 1.470(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
C12 O1 C21 118.74(18) . . ?
C2 O2 C32 121.0(3) . . ?
C2 C1 C10 121.2(3) . . ?
C2 C1 C11 118.9(3) . . ?
C10 C1 C11 119.9(3) . . ?
O2 C2 C1 118.4(3) . . ?
O2 C2 C3 122.9(3) . . ?
C1 C2 C3 118.7(3) . . ?
C4 C3 C2 120.5(4) . . ?
C3 C4 C5 122.8(4) . . ?
C4 C5 C10 117.6(4) . . ?
C4 C5 C6 124.7(4) . . ?
C10 C5 C6 117.7(4) . . ?
C7 C6 C5 122.6(5) . . ?
C6 C7 C8 119.1(5) . . ?
C9 C8 C7 120.0(4) . . ?
C8 C9 C10 123.0(3) . . ?
C9 C10 C1 123.3(3) . . ?
C9 C10 C5 117.6(4) . . ?
C1 C10 C5 119.1(4) . . ?
C12 C11 C20 119.4(2) . . ?
C12 C11 C1 120.0(2) . . ?
C20 C11 C1 120.5(2) . . ?
O1 C12 C11 117.1(2) . . ?
O1 C12 C13 122.3(2) . . ?
C11 C12 C13 120.5(3) . . ?
C14 C13 C12 119.9(3) . . ?
C13 C14 C15 122.6(2) . . ?
C14 C15 C20 117.7(3) . . ?
C14 C15 C16 123.4(3) . . ?
C20 C15 C16 119.0(3) . . ?
C17 C16 C15 121.5(3) . . ?
C16 C17 C18 119.9(3) . . ?
C19 C18 C17 120.7(3) . . ?
C18 C19 C20 121.4(3) . . ?
C15 C20 C11 119.8(3) . . ?
C15 C20 C19 117.5(3) . . ?
C11 C20 C19 122.7(3) . . ?
O1 C21 C22 108.76(19) . . ?
C21 C22 C23 113.49(19) . . ?
C24 C23 C22 113.82(19) . . ?
C25 C24 C23 115.80(19) . . ?
C26 C25 C24 116.7(2) . . ?
C25 C26 C27 113.8(2) . . ?
C28 C27 C26 116.4(2) . . ?
C27 C28 C29 111.1(2) . . ?
C30 C29 C28 111.8(2) . . ?
C29 C30 C31 115.9(2) . . ?
O5 C31 O6 121.3(3) . . ?
O5 C31 C30 125.6(3) . . ?
O6 C31 C30 113.0(3) . . ?
C33 C32 O2 118.0(4) . . ?
C32 C33 C34 126.8(5) . . ?
C35 C34 C33 115.4(6) . . ?
C34 C35 C36 118.5(5) . . ?
C37 C36 C35 112.8(3) . . ?
C36 C37 C38 117.0(3) . . ?
C39 C38 C37 112.3(2) . . ?
C40 C39 C38 117.3(2) . . ?
C39 C40 C41 112.5(2) . . ?
C42 C41 C40 115.4(2) . . ?
O3 C42 O4 119.2(3) . . ?
O3 C42 C41 123.3(3) . . ?
O4 C42 C41 117.5(3) . . ?

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
C32 O2 C2 C1 -177.5(3) . . . . ?
C32 O2 C2 C3 2.6(4) . . . . ?
C10 C1 C2 O2 -179.4(2) . . . . ?
C11 C1 C2 O2 1.5(4) . . . . ?
C10 C1 C2 C3 0.4(4) . . . . ?
C11 C1 C2 C3 -178.6(2) . . . . ?
O2 C2 C3 C4 179.3(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 C10 0.0(5) . . . . ?
C3 C4 C5 C6 -179.2(4) . . . . ?
C4 C5 C6 C7 179.8(4) . . . . ?
C10 C5 C6 C7 0.6(6) . . . . ?
C5 C6 C7 C8 -0.9(7) . . . . ?
C6 C7 C8 C9 1.1(6) . . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C8 C9 C10 C1 -178.9(3) . . . . ?
C8 C9 C10 C5 0.7(4) . . . . ?
C2 C1 C10 C9 179.5(3) . . . . ?
C11 C1 C10 C9 -1.5(4) . . . . ?
C2 C1 C10 C5 -0.1(4) . . . . ?
C11 C1 C10 C5 178.9(2) . . . . ?
C4 C5 C10 C9 -179.7(3) . . . . ?
C6 C5 C10 C9 -0.5(4) . . . . ?
C4 C5 C10 C1 -0.1(4) . . . . ?
C6 C5 C10 C1 179.2(3) . . . . ?
C2 C1 C11 C12 -79.8(3) . . . . ?
C10 C1 C11 C12 101.1(3) . . . . ?
C2 C1 C11 C20 100.0(3) . . . . ?
C10 C1 C11 C20 -79.0(3) . . . . ?
C21 O1 C12 C11 177.2(2) . . . . ?
C21 O1 C12 C13 -4.5(3) . . . . ?
C20 C11 C12 O1 -179.5(2) . . . . ?
C1 C11 C12 O1 0.4(4) . . . . ?
C20 C11 C12 C13 2.2(4) . . . . ?
C1 C11 C12 C13 -177.9(2) . . . . ?
O1 C12 C13 C14 -179.7(2) . . . . ?
C11 C12 C13 C14 -1.5(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 C20 -0.4(4) . . . . ?
C13 C14 C15 C16 -179.9(3) . . . . ?
C14 C15 C16 C17 179.4(3) . . . . ?
C20 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C14 C15 C20 C11 1.1(4) . . . . ?
C16 C15 C20 C11 -179.4(2) . . . . ?
C14 C15 C20 C19 -179.0(2) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
C12 C11 C20 C15 -2.1(4) . . . . ?
C1 C11 C20 C15 178.1(2) . . . . ?
C12 C11 C20 C19 178.1(3) . . . . ?
C1 C11 C20 C19 -1.8(4) . . . . ?
C18 C19 C20 C15 -0.2(4) . . . . ?
C18 C19 C20 C11 179.7(3) . . . . ?
C12 O1 C21 C22 -178.1(2) . . . . ?
O1 C21 C22 C23 178.24(19) . . . . ?
C21 C22 C23 C24 176.1(2) . . . . ?
C22 C23 C24 C25 -177.1(2) . . . . ?
C23 C24 C25 C26 -179.8(2) . . . . ?
C24 C25 C26 C27 -177.9(2) . . . . ?
C25 C26 C27 C28 -176.6(2) . . . . ?
C26 C27 C28 C29 -179.5(2) . . . . ?
C27 C28 C29 C30 -175.4(2) . . . . ?
C28 C29 C30 C31 179.4(2) . . . . ?
C29 C30 C31 O5 4.1(5) . . . . ?
C29 C30 C31 O6 -178.7(3) . . . . ?
C2 O2 C32 C33 -159.1(5) . . . . ?
O2 C32 C33 C34 39.8(10) . . . . ?
C32 C33 C34 C35 98.1(8) . . . . ?
C33 C34 C35 C36 179.8(4) . . . . ?
C34 C35 C36 C37 166.1(6) . . . . ?
C35 C36 C37 C38 178.8(3) . . . . ?
C36 C37 C38 C39 177.5(3) . . . . ?
C37 C38 C39 C40 179.9(3) . . . . ?
C38 C39 C40 C41 180.0(2) . . . . ?
C39 C40 C41 C42 180.0(3) . . . . ?
C40 C41 C42 O3 6.9(4) . . . . ?
C40 C41 C42 O4 -175.8(3) . . . . ?

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
O4 HO4 O5 1.1101(19) 1.580(2) 2.664(3) 163.82(12) 3_867
O6 HO6 O3 1.054(2) 1.5711(19) 2.619(3) 172.55(17) 3_867

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.028