##############################################################################
###    CIF submission form for molecular structure report                  ###
###                                         Version: 2.0.2  (6 July 1998)  ###
##############################################################################

#============================================================================== 
data_global
#==============================================================================

_audit_creation_method               'form.cif (version 2.0)'

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

# SUBMISSION DETAILS

_publ_contact_author_name            'Dr. Javier González-Platas'
_publ_contact_author_address         # Address of author for correspondence
; 
Dpto. Física Fundamental II
Universidad de La Laguna
Avda. Astrofísico Fco. Sánchez s/n
E-38204, La Laguna, Tenerife, Spain
;
_publ_contact_author_email           'jplatas@ull.es'
_publ_contact_author_fax             '34-922318320'
_publ_contact_author_phone           '34-922318317'

_publ_contact_letter
; ? 
;
   
_publ_requested_journal              ?
_publ_requested_category             ?
_publ_requested_coeditor_name        ?

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

# TITLE AND AUTHOR LIST

_publ_section_title
; ?  
;
_publ_section_title_footnote
; ?
;         
 
loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
'González-Platas, Javier'
; ?
;
; Dpto. Física Fundamental II
  Universidad de La Laguna
  Avda. Astrofísico Fco. Sánchez s/n
  E-38204, La Laguna, Tenerife, Spain
;
#==============================================================================

# TEXT


_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_acknowledgements
; ? 
;
_publ_section_references
; 
 Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.
   Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Spagna, R.
   (1999) J. Appl. Cryst. 32, 115-119.

 Enraf-Nonius (1989). CAD-4 Software. Version 5. Enraf-Nonius, Delft,
   The Netherlands.

 North, A.C.T., Phillips, D.C. & Mathews, F.S. (1968).
  Acta Cryst. A24, 351-359.

 Sheldrick, G.M. SHELXL97. Program for crystal structure
   refinement. University of Göttingen, Germany, 1997.

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

 Spek, A.L. (1997). HELENA, Program for Data reduction, Utrecht
   University, The Netherlands.

;
_publ_section_figure_captions
; 
Fig.1.-  A perspective view of the title compound. Displacement ellipsoids
are drawn at the 50% probability level. Only H atom in Hydrogen bond was
included.
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; 
The titled compound present a disorder of a methyl group over two positions
(C21A and C21B). The occupancy factor was refined and gave values 0.46 and
0.64 respectively.
The positions of H atoms were idealized geometrically and refined with
fixed individual isotropic displacement parameters [Uiso=1.2Ueq(C) and
1.5Ueq(hydroxy O)] using a riding model with C-H distances of 0.98Å and
O-H distances of 0.82Å. 
;

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

# If more than one structure is reported, the remaining sections should be 
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.

data_c17h30o4

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

# CHEMICAL DATA

_chemical_name_systematic           
;
 ?
;
_chemical_name_common                ?
_chemical_melting_point              ?
_chemical_formula_moiety            
'C17 H30 O4'
_chemical_formula_structural         ?
_chemical_formula_sum               
'C17 H30 O4'
_chemical_formula_weight                298.39
_chemical_compound_source            ?

loop_
_atom_type_symbol                   
_atom_type_description              
_atom_type_scat_dispersion_real     
_atom_type_scat_dispersion_imag     
_atom_type_scat_source              
 O   O    0.0106    0.0060
 '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'
 C   C    0.0033    0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# CRYSTAL DATA
_symmetry_cell_setting                  Triclinic
_symmetry_space_group_name_Hall      '-P 1'
_symmetry_space_group_name_H-M       'P -1'

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

_cell_length_a                          8.6530(10)
_cell_length_b                           10.035(2)
_cell_length_c                           12.381(2)
_cell_angle_alpha                      102.262(12)
_cell_angle_beta                       110.021(11)
_cell_angle_gamma                      103.180(10)
_cell_volume                              932.6(3)
_cell_formula_units_Z                    2
_cell_measurement_temperature          293
_cell_measurement_reflns_used        21
_cell_measurement_theta_min          11.76
_cell_measurement_theta_max          18.07
_cell_special_details                ?             
_exptl_crystal_description          'plate'
_exptl_crystal_colour               'colourless'
_exptl_crystal_size_max              0.310
_exptl_crystal_size_mid              0.150
_exptl_crystal_size_min              0.010
_exptl_crystal_size_rad              ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn        1.063
_exptl_crystal_density_method       'Not Measured'
_exptl_crystal_F_000                 328
_exptl_absorpt_coefficient_mu        0.074
_exptl_crystal_density_meas_temp     ?
_exptl_absorpt_correction_type      'none '
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min      ?
_exptl_absorpt_correction_T_max      ?

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

# EXPERIMENTAL DATA

_exptl_special_details
; ?
;

_diffrn_ambient_temperature          293
_diffrn_radiation_type               'Mo K\a'
_diffrn_radiation_wavelength         0.71073
_diffrn_radiation_source             'fine-focus sealed tube'
   
_diffrn_radiation_monochromator      graphite
_diffrn_measurement_device_type      'Enraf-Nonius CAD4'
_diffrn_measurement_method           'ω-scans'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1

_diffrn_reflns_number                3873
_diffrn_reflns_av_R_equivalents      0.0107
_diffrn_reflns_av_sigmaI/netI        0.0274
_diffrn_reflns_theta_min             2.38
_diffrn_reflns_theta_max             25.87
_diffrn_reflns_theta_full            25.87   # Not in version 2.0.1
_diffrn_measured_fraction_theta_max  1.000   # Not in version 2.0.1
_diffrn_measured_fraction_theta_full 1.000   # Not in version 2.0.1
_diffrn_reflns_limit_h_min           -10  
_diffrn_reflns_limit_h_max           0
_diffrn_reflns_limit_k_min           -11
_diffrn_reflns_limit_k_max           12
_diffrn_reflns_limit_l_min           -14
_diffrn_reflns_limit_l_max           15
_diffrn_reflns_reduction_process     ?

_diffrn_standards_number             3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time      120
_diffrn_standards_decay_%            0
loop_
        _diffrn_standard_refln_index_h
        _diffrn_standard_refln_index_k
        _diffrn_standard_refln_index_l
	 4   4   1
	-2   1  -6
	 1  -7  -7 

_computing_data_collection           'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_cell_refinement           'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction            'HELENA (Spek, 1997)'
_computing_structure_solution        'SIR97 (Altomare et al., 1998)'
_computing_structure_refinement      'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics        'PLATON (Spek, 1990)'
_computing_publication_material      'PLATON (Spek, 1990)'

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

# REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                 3621
_reflns_number_gt                    1941         # Not in version 2.0.1
_reflns_threshold_expression         'I>2σ(I)'   # Not in version 2.0.1

_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type               full
_refine_ls_R_factor_all              0.1349
_refine_ls_R_factor_gt               0.0744   # Not in version 2.0.1
_refine_ls_wR_factor_all             0.2602
_refine_ls_wR_factor_ref             0.2188   # Not in version 2.0.1
_refine_ls_goodness_of_fit_all       1.053
_refine_ls_goodness_of_fit_ref       1.053   # Not in version 2.0.1
_refine_ls_restrained_S_all          1.053
_refine_ls_restrained_S_obs          ?
_refine_ls_number_reflns             3621
_refine_ls_number_parameters         200
_refine_ls_number_restraints         0
_refine_ls_number_constraints        ?
_refine_ls_weighting_scheme          'calc'
_refine_ls_weighting_details         
'calc w=1/[σ²(Fo²)+(0.1207P)²+0.2423P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max              0.000   # Not in version 2.0.1
_refine_ls_shift/su_mean             0.000   # Not in version 2.0.1
_refine_diff_density_max             0.398
_refine_diff_density_min            -0.244
_refine_ls_extinction_method         none
_refine_ls_extinction_coef           ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack       none
_refine_ls_abs_structure_Rogers      ?

_atom_sites_solution_primary        'direct     '
_atom_sites_solution_secondary      'difmap     '
_atom_sites_solution_hydrogens      'geom       '
_refine_ls_hydrogen_treatment       'constr     '

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label                    
_atom_site_type_symbol              
_atom_site_thermal_displace_type    
_atom_site_fract_x                  
_atom_site_fract_y                  
_atom_site_fract_z                  
_atom_site_occupancy                
_atom_site_U_iso_or_equiv           
_atom_site_calc_flag                
_atom_site_refinement_flags         
O1 O Uani 0.6512(3) 0.4757(2) 0.1429(2) 1.000 0.0940(9) . .                     
O3 O Uani 0.8100(3) 0.3692(2) 0.0648(2) 1.000 0.0891(9) . .                     
O8 O Uani 0.9549(3) 0.1523(2) 0.0226(2) 1.000 0.0957(9) . .                     
O9 O Uani 0.8310(3) -0.0500(2) 0.0487(2) 1.000 0.1058(10) . .                   
C2 C Uani 0.7460(4) 0.4918(3) 0.0716(4) 1.000 0.0950(14) . .                    
C4 C Uani 0.7067(3) 0.2667(3) 0.0863(3) 1.000 0.0751(10) . .                    
C5 C Uani 0.5749(4) 0.3238(3) 0.1155(3) 1.000 0.0820(11) . .                    
C6 C Uani 0.7217(4) 0.1366(3) 0.0814(3) 1.000 0.0790(10) . .                    
C7 C Uani 0.8442(4) 0.0813(3) 0.0487(3) 1.000 0.0757(10) . .                    
C10 C Uani 0.8913(5) 0.6280(4) 0.1228(4) 1.000 0.1134(18) . .                   
C11 C Uani 1.0145(6) 0.6508(5) 0.2470(5) 1.000 0.153(2) . .                     
C12 C Uani 1.1767(9) 0.7912(7) 0.3052(8) 1.000 0.211(4) . .                     
C13 C Uani 1.3166(12) 0.7798(9) 0.2790(9) 1.000 0.244(5) . .                    
C14 C Uani 1.4770(11) 0.8763(12) 0.3228(9) 1.000 0.249(6) . .                   
C15 C Uani 1.5969(9) 0.8614(8) 0.2725(6) 1.000 0.198(4) . .                     
C16 C Uani 0.5363(4) 0.2897(4) 0.2175(3) 1.000 0.0949(14) . .                   
C17 C Uani 0.4069(5) 0.3539(4) 0.2455(4) 1.000 0.1012(14) . .                   
C18 C Uani 0.3471(6) 0.2962(5) 0.3334(4) 1.000 0.1266(19) . .                   
C19 C Uani 0.2202(6) 0.3591(6) 0.3646(5) 1.000 0.140(3) . .                     
C20 C Uani 0.1570(10) 0.3069(13) 0.4487(8) 1.000 0.198(5) . .                   
C21B C Uani 0.0579(17) 0.1763(15) 0.4165(11) 0.537(14) 0.170(6) . .             
C21A C Uani 0.021(2) 0.331(3) 0.4580(12) 0.463(14) 0.223(11) . .                
H5 H Uiso 0.46610 0.28860 0.04240 1.000 0.0980 calc R                           
H6 H Uiso 0.64510 0.07530 0.10100 1.000 0.0950 calc R                           
H9 H Uiso 0.90420 -0.07430 0.02880 1.000 0.1580 calc R                          
H10A H Uiso 0.95360 0.62930 0.07100 1.000 0.1360 calc R                         
H10B H Uiso 0.84490 0.70740 0.12320 1.000 0.1360 calc R                         
H11A H Uiso 0.95180 0.65250 0.29860 1.000 0.1830 calc R                         
H11B H Uiso 1.05550 0.56850 0.24650 1.000 0.1830 calc R                         
H12A H Uiso 1.21460 0.81990 0.39250 1.000 0.2530 calc R                         
H12B H Uiso 1.14110 0.86760 0.27820 1.000 0.2530 calc R                         
H13A H Uiso 1.27380 0.75710 0.19170 1.000 0.2930 calc R                         
H13B H Uiso 1.33530 0.69340 0.29600 1.000 0.2930 calc R                         
H14A H Uiso 1.46180 0.96890 0.32140 1.000 0.2990 calc R                         
H14B H Uiso 1.53310 0.88400 0.40750 1.000 0.2990 calc R                         
H15A H Uiso 1.70220 0.94230 0.31650 1.000 0.2970 calc R                         
H2 H Uiso 0.66750 0.48440 -0.00980 1.000 0.1140 calc R                          
H15C H Uiso 1.54850 0.85760 0.18910 1.000 0.2970 calc R                         
H16A H Uiso 0.49130 0.18570 0.19750 1.000 0.1140 calc R                         
H16B H Uiso 0.64420 0.32490 0.28980 1.000 0.1140 calc R                         
H17A H Uiso 0.45980 0.45790 0.27980 1.000 0.1220 calc R                         
H17B H Uiso 0.30640 0.33270 0.17060 1.000 0.1220 calc R                         
H18A H Uiso 0.44830 0.31600 0.40750 1.000 0.1510 calc R                         
H18B H Uiso 0.29340 0.19220 0.29840 1.000 0.1510 calc R                         
H19A H Uiso 0.12030 0.34000 0.28990 1.000 0.1690 calc R                         
H19B H Uiso 0.27480 0.46300 0.39920 1.000 0.1690 calc R                         
H20A H Uiso 0.25180 0.34830 0.52870 1.000 0.2370 calc R                         
H20B H Uiso 0.13320 0.20330 0.42580 1.000 0.2370 calc R                         
H21D H Uiso 0.03070 0.16000 0.48260 0.537(14) 0.2540 calc R                     
H21E H Uiso -0.04760 0.15960 0.34800 0.537(14) 0.2540 calc R                    
H21F H Uiso 0.11650 0.11140 0.39500 0.537(14) 0.2540 calc R                     
H15B H Uiso 1.62210 0.77390 0.27720 1.000 0.2970 calc R                         
H21A H Uiso -0.00230 0.29250 0.51740 0.463(14) 0.3370 calc R                    
H21B H Uiso 0.04190 0.43330 0.48240 0.463(14) 0.3370 calc R                     
H21C H Uiso -0.07690 0.28570 0.38100 0.463(14) 0.3370 calc R                    


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

# MOLECULAR GEOMETRY

_geom_special_details                ?  

loop_
_geom_bond_atom_site_label_1        
_geom_bond_atom_site_label_2        
_geom_bond_distance                 
_geom_bond_site_symmetry_1          
_geom_bond_site_symmetry_2          
_geom_bond_publ_flag                
 O1      C2         1.405(5)                     .       .                   yes
 O1      C5         1.429(4)                     .       .                   yes
 O3      C2         1.458(4)                     .       .                   yes
 O3      C4         1.337(4)                     .       .                   yes
 O8      C7         1.236(4)                     .       .                   yes
 O9      C7         1.296(4)                     .       .                   yes
 O9      H9           0.8204                     .       .                   no 
 C2      C10        1.467(6)                     .       .                   no 
 C4      C6         1.332(4)                     .       .                   no 
 C4      C5         1.501(5)                     .       .                   no 
 C5      C16        1.498(5)                     .       .                   no 
 C6      C7         1.436(5)                     .       .                   no 
 C10     C11        1.473(7)                     .       .                   no 
 C11     C12       1.565(10)                     .       .                   no 
 C12     C13       1.378(14)                     .       .                   no 
 C13     C14       1.344(15)                     .       .                   no 
 C14     C15       1.400(13)                     .       .                   no 
 C16     C17        1.513(6)                     .       .                   no 
 C17     C18        1.518(7)                     .       .                   no 
 C18     C19        1.502(8)                     .       .                   no 
 C19     C20       1.466(12)                     .       .                   no 
 C20     C21B        1.28(2)                     .       .                   no 
 C20     C21A        1.29(2)                     .       .                   no 
 C2      H2           0.9793                     .       .                   no 
 C5      H5           0.9795                     .       .                   no 
 C6      H6           0.9296                     .       .                   no 
 C10     H10A         0.9691                     .       .                   no 
 C10     H10B         0.9704                     .       .                   no 
 C11     H11A         0.9694                     .       .                   no 
 C11     H11B         0.9700                     .       .                   no 
 C12     H12A         0.9699                     .       .                   no 
 C12     H12B         0.9698                     .       .                   no 
 C13     H13A         0.9696                     .       .                   no 
 C13     H13B         0.9697                     .       .                   no 
 C14     H14A         0.9706                     .       .                   no 
 C14     H14B         0.9702                     .       .                   no 
 C15     H15A         0.9597                     .       .                   no 
 C15     H15B         0.9603                     .       .                   no 
 C15     H15C         0.9607                     .       .                   no 
 C16     H16A         0.9701                     .       .                   no 
 C16     H16B         0.9700                     .       .                   no 
 C17     H17A         0.9695                     .       .                   no 
 C17     H17B         0.9701                     .       .                   no 
 C18     H18A         0.9701                     .       .                   no 
 C18     H18B         0.9704                     .       .                   no 
 C19     H19A         0.9701                     .       .                   no 
 C19     H19B         0.9700                     .       .                   no 
 C20     H20A         0.9695                     .       .                   no 
 C20     H20B         0.9699                     .       .                   no 
 C21A    H21C         0.9594                     .       .                   no 
 C21A    H21A         0.9578                     .       .                   no 
 C21A    H21B         0.9613                     .       .                   no 
 C21B    H20B         0.6050                     .       .                   no 
 C21B    H21D         0.9608                     .       .                   no 
 C21B    H21E         0.9594                     .       .                   no 
 C21B    H21F         0.9600                     .       .                   no 

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_2         
_geom_angle_site_symmetry_3         
_geom_angle_publ_flag               
 C2      O1      C5         106.1(3)             .       .       .           yes
 C2      O3      C4         108.0(3)             .       .       .           yes
 C7      O9      H9           109.46             .       .       .           no 
 O1      C2      O3         104.2(3)             .       .       .           yes
 O1      C2      C10        113.6(3)             .       .       .           yes
 O3      C2      C10        110.6(3)             .       .       .           yes
 O3      C4      C6         124.4(3)             .       .       .           yes
 C5      C4      C6         127.1(3)             .       .       .           no 
 O3      C4      C5         108.5(3)             .       .       .           yes
 O1      C5      C16        111.3(3)             .       .       .           yes
 C4      C5      C16        116.5(3)             .       .       .           no 
 O1      C5      C4         102.0(3)             .       .       .           yes
 C4      C6      C7         126.6(3)             .       .       .           no 
 O8      C7      C6         123.2(3)             .       .       .           yes
 O9      C7      C6         114.9(3)             .       .       .           yes
 O8      C7      O9         121.8(3)             .       .       .           yes
 C2      C10     C11        113.4(4)             .       .       .           no 
 C10     C11     C12        116.1(5)             .       .       .           no 
 C11     C12     C13        115.4(7)             .       .       .           no 
 C12     C13     C14        129.2(9)             .       .       .           no 
 C13     C14     C15       123.0(10)             .       .       .           no 
 C5      C16     C17        114.2(3)             .       .       .           no 
 C16     C17     C18        112.6(4)             .       .       .           no 
 C17     C18     C19        114.1(4)             .       .       .           no 
 C18     C19     C20        116.6(6)             .       .       .           no 
 C19     C20     C21B       120.4(9)             .       .       .           no 
 C19     C20     C21A      119.3(13)             .       .       .           no 
 O1      C2      H2           109.43             .       .       .           no 
 O3      C2      H2           109.40             .       .       .           no 
 C10     C2      H2           109.41             .       .       .           no 
 O1      C5      H5           108.94             .       .       .           no 
 C4      C5      H5           108.88             .       .       .           no 
 C16     C5      H5           108.91             .       .       .           no 
 C4      C6      H6           116.79             .       .       .           no 
 C7      C6      H6           116.65             .       .       .           no 
 C2      C10     H10A         108.91             .       .       .           no 
 C2      C10     H10B         108.86             .       .       .           no 
 C11     C10     H10A         108.91             .       .       .           no 
 C11     C10     H10B         108.84             .       .       .           no 
 H10A    C10     H10B         107.74             .       .       .           no 
 C10     C11     H11A         108.28             .       .       .           no 
 C10     C11     H11B         108.25             .       .       .           no 
 C12     C11     H11A         108.26             .       .       .           no 
 C12     C11     H11B         108.28             .       .       .           no 
 H11A    C11     H11B         107.37             .       .       .           no 
 C11     C12     H12A         108.42             .       .       .           no 
 C11     C12     H12B         108.43             .       .       .           no 
 C13     C12     H12A         108.44             .       .       .           no 
 C13     C12     H12B         108.44             .       .       .           no 
 H12A    C12     H12B         107.49             .       .       .           no 
 C12     C13     H13A         105.02             .       .       .           no 
 C12     C13     H13B         105.02             .       .       .           no 
 C14     C13     H13A         104.94             .       .       .           no 
 C14     C13     H13B         104.92             .       .       .           no 
 H13A    C13     H13B         105.86             .       .       .           no 
 C13     C14     H14A         106.57             .       .       .           no 
 C13     C14     H14B         106.60             .       .       .           no 
 C15     C14     H14A         106.61             .       .       .           no 
 C15     C14     H14B         106.61             .       .       .           no 
 H14A    C14     H14B         106.49             .       .       .           no 
 C14     C15     H15A         109.53             .       .       .           no 
 C14     C15     H15B         109.46             .       .       .           no 
 C14     C15     H15C         109.48             .       .       .           no 
 H15A    C15     H15B         109.50             .       .       .           no 
 H15A    C15     H15C         109.45             .       .       .           no 
 H15B    C15     H15C         109.41             .       .       .           no 
 C5      C16     H16A         108.73             .       .       .           no 
 C5      C16     H16B         108.73             .       .       .           no 
 C17     C16     H16A         108.66             .       .       .           no 
 C17     C16     H16B         108.71             .       .       .           no 
 H16A    C16     H16B         107.62             .       .       .           no 
 C16     C17     H17A         109.09             .       .       .           no 
 C16     C17     H17B         109.04             .       .       .           no 
 C18     C17     H17A         109.03             .       .       .           no 
 C18     C17     H17B         109.07             .       .       .           no 
 H17A    C17     H17B         107.85             .       .       .           no 
 C17     C18     H18A         108.71             .       .       .           no 
 C17     C18     H18B         108.73             .       .       .           no 
 C19     C18     H18A         108.74             .       .       .           no 
 C19     C18     H18B         108.73             .       .       .           no 
 H18A    C18     H18B         107.61             .       .       .           no 
 C18     C19     H19A         108.14             .       .       .           no 
 C18     C19     H19B         108.13             .       .       .           no 
 C20     C19     H19A         108.13             .       .       .           no 
 C20     C19     H19B         108.16             .       .       .           no 
 H19A    C19     H19B         107.29             .       .       .           no 
 C19     C20     H20A         107.45             .       .       .           no 
 C19     C20     H20B         107.45             .       .       .           no 
 C21B    C20     H20A         119.01             .       .       .           no 
 C21B    C20     H20B          26.88             .       .       .           no 
 H20A    C20     H20B         106.97             .       .       .           no 
 C21A    C20     H20A         107.62             .       .       .           no 
 C21A    C20     H20B         107.44             .       .       .           no 
 H21B    C21A    H21C         109.46             .       .       .           no 
 C20     C21A    H21B         109.27             .       .       .           no 
 C20     C21A    H21C         109.39             .       .       .           no 
 C20     C21A    H21A         109.45             .       .       .           no 
 H21A    C21A    H21C         109.71             .       .       .           no 
 H21A    C21A    H21B         109.54             .       .       .           no 
 C20     C21B    H21E         109.53             .       .       .           no 
 C20     C21B    H21D         109.43             .       .       .           no 
 H21D    C21B    H21F         109.39             .       .       .           no 
 H21E    C21B    H21F         109.47             .       .       .           no 
 C20     C21B    H21F         109.50             .       .       .           no 
 H20B    C21B    H21D         118.90             .       .       .           no 
 H20B    C21B    H21E         130.70             .       .       .           no 
 H20B    C21B    H21F          63.48             .       .       .           no 
 H21D    C21B    H21E         109.50             .       .       .           no 
 C20     C21B    H20B          46.46             .       .       .           no 

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             
 C5      O1      C2      O3         -33.6(3)     .       .       .       .   no 
 C5      O1      C2      C10       -154.0(3)     .       .       .       .   no 
 C2      O1      C5      C4          30.9(3)     .       .       .       .   no 
 C2      O1      C5      C16        155.8(3)     .       .       .       .   no 
 C4      O3      C2      O1          22.7(4)     .       .       .       .   no 
 C4      O3      C2      C10        145.2(3)     .       .       .       .   no 
 C2      O3      C4      C5          -3.3(4)     .       .       .       .   no 
 C2      O3      C4      C6         176.5(3)     .       .       .       .   no 
 O1      C2      C10     C11         55.8(5)     .       .       .       .   no 
 O3      C2      C10     C11        -61.0(5)     .       .       .       .   no 
 O3      C4      C5      C16       -138.2(3)     .       .       .       .   no 
 C6      C4      C5      O1         163.4(3)     .       .       .       .   no 
 O3      C4      C5      O1         -16.8(3)     .       .       .       .   no 
 C6      C4      C5      C16         42.0(5)     .       .       .       .   no 
 O3      C4      C6      C7          -2.4(6)     .       .       .       .   no 
 C5      C4      C6      C7         177.4(3)     .       .       .       .   no 
 C4      C5      C16     C17        178.2(3)     .       .       .       .   no 
 O1      C5      C16     C17         61.8(4)     .       .       .       .   no 
 C4      C6      C7      O9        -178.9(3)     .       .       .       .   no 
 C4      C6      C7      O8           1.3(6)     .       .       .       .   no 
 C2      C10     C11     C12        177.6(5)     .       .       .       .   no 
 C10     C11     C12     C13        -85.9(8)     .       .       .       .   no 
 C11     C12     C13     C14      -174.0(10)     .       .       .       .   no 
 C12     C13     C14     C15      -168.1(10)     .       .       .       .   no 
 C5      C16     C17     C18        169.9(3)     .       .       .       .   no 
 C16     C17     C18     C19        179.2(4)     .       .       .       .   no 
 C17     C18     C19     C20        179.7(6)     .       .       .       .   no 
 C18     C19     C20     C21B      -68.0(12)     .       .       .       .   no 

loop_
_geom_contact_atom_site_label_1     
_geom_contact_atom_site_label_2     
_geom_contact_distance              
_geom_contact_site_symmetry_1       
_geom_contact_site_symmetry_2       
_geom_contact_publ_flag             
 O3      O8         2.792(3)                     .       .                   no 
 O8      O9         2.621(4)                     .     2_755                 no 
 O8      C7         3.365(4)                     .     2_755                 no 
 O8      O3         2.792(3)                     .       .                   no 
 O9      O8         2.621(4)                     .     2_755                 no 
 O1      H17A         2.7502                     .       .                   no 
 O1      H11A         2.5766                     .       .                   no 
 O1      H2           2.8553                     .     2_665                 no 
 O3      H11B         2.5402                     .       .                   no 
 O3      H13A         2.9175                     .     2_765                 no 
 O8      H17B         2.8548                     .     1_655                 no 
 O8      H10A         2.7729                     .     2_765                 no 
 O8      H9           1.8053                     .     2_755                 no 
 O9      H10B         2.7935                     .     1_545                 no 
 O9      H5           2.7703                     .     2_655                 no 
 O9      H9           2.9047                     .     2_755                 no 
 C7      O8         3.365(4)                     .     2_755                 no 
 C21A    C21A        3.47(4)                     .     2_566                 no 
 C6      H16A         2.8971                     .       .                   no 
 C7      H9           2.6715                     .     2_755                 no 
 C10     H13A         3.0004                     .       .                   no 
 C11     H21A         2.8943                     .     2_666                 no 
 C13     H10A         3.0700                     .       .                   no 
 C16     H6           2.8515                     .       .                   no 
 C18     H21F         2.8209                     .       .                   no 
 C21A    H21B         2.5604                     .     2_566                 no 
 C21A    H11A         2.9067                     .     2_666                 no 
 C21B    H15A         3.0627                     .     1_345                 no 
 C21B    H18B         2.8822                     .       .                   no 
 H2      O1           2.8553                     .     2_665                 no 
 H5      H17B         2.4713                     .       .                   no 
 H5      O9           2.7703                     .     2_655                 no 
 H6      C16          2.8515                     .       .                   no 
 H6      H16A         2.3717                     .       .                   no 
 H9      C7           2.6715                     .     2_755                 no 
 H9      O8           1.8053                     .     2_755                 no 
 H9      O9           2.9047                     .     2_755                 no 
 H9      H9           2.3696                     .     2_755                 no 
 H10A    C13          3.0700                     .       .                   no 
 H10A    H13A         2.5070                     .       .                   no 
 H10A    O8           2.7729                     .     2_765                 no 
 H10B    H12B         2.5058                     .       .                   no 
 H10B    O9           2.7935                     .     1_565                 no 
 H11A    C21A         2.9067                     .     2_666                 no 
 H11A    O1           2.5766                     .       .                   no 
 H11A    H21A         2.0880                     .     2_666                 no 
 H11B    O3           2.5402                     .       .                   no 
 H11B    H13B         2.2544                     .       .                   no 
 H12B    H10B         2.5058                     .       .                   no 
 H12B    H14A         2.5469                     .       .                   no 
 H13A    H10A         2.5070                     .       .                   no 
 H13A    C10          3.0004                     .       .                   no 
 H13A    H15C         2.3751                     .       .                   no 
 H13A    O3           2.9175                     .     2_765                 no 
 H13B    H11B         2.2544                     .       .                   no 
 H13B    H15B         2.5351                     .       .                   no 
 H14A    H12B         2.5469                     .       .                   no 
 H15A    C21B         3.0627                     .     1_765                 no 
 H15A    H21E         2.5499                     .     1_765                 no 
 H15B    H13B         2.5351                     .       .                   no 
 H15C    H13A         2.3751                     .       .                   no 
 H16A    C6           2.8971                     .       .                   no 
 H16A    H6           2.3717                     .       .                   no 
 H16A    H18B         2.4451                     .       .                   no 
 H16B    H18A         2.5851                     .       .                   no 
 H16B    H21C         2.4514                     .     1_655                 no 
 H17A    H19B         2.5251                     .       .                   no 
 H17A    O1           2.7502                     .       .                   no 
 H17B    O8           2.8548                     .     1_455                 no 
 H17B    H5           2.4713                     .       .                   no 
 H17B    H19A         2.5331                     .       .                   no 
 H18A    H16B         2.5851                     .       .                   no 
 H18B    H20B         2.4321                     .       .                   no 
 H18B    H21F         2.3517                     .       .                   no 
 H18B    C21B         2.8822                     .       .                   no 
 H18B    H16A         2.4451                     .       .                   no 
 H19A    H17B         2.5331                     .       .                   no 
 H19A    H21E         2.4443                     .       .                   no 
 H19A    H21C         2.3740                     .       .                   no 
 H19B    H17A         2.5251                     .       .                   no 
 H19B    H21B         2.5474                     .       .                   no 
 H20B    H18B         2.4321                     .       .                   no 
 H21A    C11          2.8943                     .     2_666                 no 
 H21A    H11A         2.0880                     .     2_666                 no 
 H21B    H19B         2.5474                     .       .                   no 
 H21B    C21A         2.5604                     .     2_566                 no 
 H21B    H21B         1.7085                     .     2_566                 no 
 H21C    H19A         2.3740                     .       .                   no 
 H21C    H16B         2.4514                     .     1_455                 no 
 H21E    H15A         2.5499                     .     1_345                 no 
 H21E    H19A         2.4443                     .       .                   no 
 H21F    C18          2.8209                     .       .                   no 
 H21F    H18B         2.3517                     .       .                   no 

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O9      H9      O8          0.8204     1.8053   2.621(4)     172.27   2_755 yes 
C11     H11B    O3          0.9700     2.5402   2.913(6)     102.79     .   no 

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set.
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./                 
#====END


