# CIF-file generated for Grauer TAA-44-1_P
 
#==============================================================================
data_global
#==============================================================================
 
# 0. AUDIT DETAILS
 
_audit_creation_date                 'Jan 26 08:38:46 2009'
_audit_creation_method               'PLATON <TABLE ACC> option'
_audit_update_record
;
;
 
#===============================================================================
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name           # Name of author for correspondence
;
;
_publ_contact_author_address        # address of author for correspondence
;
;
 
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?
 
_publ_requested_journal              'Acta Crystallographica C'
# Publication choise FI, CI or EI for Inorganic
#                    FM, CM or EM for Metal-organic
#                    FO, CO or EO for Organic
_publ_requested_category             ?
_publ_requested_coeditor_name        ?
 
_publ_contact_letter                # Include date of submission
;
Date of submission ?
 
Please consider this CIF submission for publication as a
Regular Structural Paper in Acta Crystallographica C.
;
 
#===============================================================================
 
# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)
 
_journal_date_recd_electronic        ?
 
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
 
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
 
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
;
;
 
_journal_techeditor_code             ?
_journal_techeditor_notes
;
;
 
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
 
 
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?
 
 
#===============================================================================
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
;
;
_publ_section_title_footnote
;
;
 
# The loop structure below should contain the names and adresses of all
# authors, in the required order of publication. Repeat as necessary.
 
 
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'?' # author name
;   # author related footnote
;
;   # Address of this author
;
 
#===============================================================================
 
# 4. TEXT
 
_publ_section_synopsis
;
 ?
;
_publ_section_abstract
;
 ?
;
 
# Insert blank lines between paragraphs
 
_publ_section_comment
;
;
_publ_section_exptl_prep
;
 ?
;
_publ_section_exptl_refinement
;
 The data were collected at 123K using an Oxford Diffraction Cryojet 
Cooler. The structure was solved by direct methods (SIR-97) 
and refined by full-matrix anisotropic least squares (SHELXL97).  

Most of the H-atoms were calculated geometrically and a riding model was
used during refinement process; the remaining ones were located by 
difference Fourier syntheses and refined isotropically.
;
 
# Insert blank lines between references
 
_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.

 Cosier, J. & Glazer, A.M. (1986). J. Appl. Cryst. 19, 105-107.

 Flack, H.D. (1983). Acta Cryst. A39, 876-881.

 L. J. Farrugia, J. Appl. Cryst (1997), 30, 565. 

 Sheldrick, G.M. SHELXL97 (1997). Program for crystal structure
   refinement. University of G\\"ottingen, Germany.
 
 Sheldrick, G.M. SHELXS97 (1997). Program for Crystal Structure
   solution. University of G\\"ottingen, Germany.
 
 Sluis, P. van der & Spek, A.L. (1990). Acta Cryst. A46, 194-201.

 Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
 
 Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
   Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.



;
_publ_section_acknowledgements
;
;
_publ_section_figure_captions
; View of the title compound with the atom numbering scheme.
Displacement ellipsoids for non-H atoms are drawn at the 50% probability level.
;
 
#===============================================================================
 
data_h210
 
#===============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
;
;
_chemical_name_common                ?
_chemical_melting_point              ?
_chemical_formula_moiety
'C15 H27 N O5'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural         ?
_chemical_formula_sum
'C15 H27 N O5'
_chemical_formula_iupac              ?
_chemical_formula_weight                301.38
_chemical_compound_source           'see text'
 
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 O   O    0.0492    0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 N   N    0.0311    0.0180
 '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    0.0181    0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
#===============================================================================
 
# 6. CRYSTAL DATA
 
_symmetry_cell_setting               Orthorhombic
_symmetry_space_group_name_Hall      'P 2c -2n'
_symmetry_space_group_name_H-M       'P n a 21'
_symmetry_Int_Tables_number                 33
 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1 x,y,z
   2 -x,-y,1/2+z
   3 1/2-x,1/2+y,1/2+z
   4 1/2+x,1/2-y,z
 
_cell_length_a                          10.1882(3)
_cell_length_b                          10.6160(4)
_cell_length_c                          16.3593(5)
_cell_angle_alpha                               90
_cell_angle_beta                                90
_cell_angle_gamma                               90
_cell_volume                           1769.39(10)
_cell_formula_units_Z                    4
_cell_measurement_temperature          123
_cell_measurement_reflns_used   2710
_cell_measurement_theta_min     2.6982
_cell_measurement_theta_max     66.6099
_cell_special_details
;
;
 
_exptl_crystal_description          'rod'
_exptl_crystal_colour               'translucent colourless'
 
_exptl_crystal_size_max                  0.500
_exptl_crystal_size_mid                  0.080
_exptl_crystal_size_min                  0.020
_exptl_crystal_size_rad              ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn            1.131
_exptl_crystal_density_method       'Not Measured'
_exptl_crystal_F_000                       656
_exptl_absorpt_coefficient_mu            0.692
_exptl_crystal_density_meas_temp     ?
 
# Permitted for 
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA, DIFABS, DELABS
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type            'multi-scan'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min                   0.61542
_exptl_absorpt_correction_T_max                   1.00000
 
 
#===============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
;
;
_diffrn_ambient_temperature            123
_diffrn_radiation_wavelength           1.54184
_diffrn_radiation_probe              'x-ray'
_diffrn_radiation_type               'CuK\a'
_diffrn_radiation_source 'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator 'mirror'
 
_diffrn_measurement_device_type      'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method           'omega-scan'
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00  -23.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  130.0000   14.0000    0.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   17.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137 -100.0000   58.0000    0.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00    1.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  100.0000  343.0000    0.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega  -39.00   14.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137   45.0000   30.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  5 omega  -68.00  -15.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000   45.0000  150.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega -172.00 -134.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000 -100.0000   58.0000    0.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
  7 omega -165.00 -119.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -45.0000   90.0000    0.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
  8 omega  115.00  168.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000    0.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   47.00   83.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000 -100.0000  238.0000    0.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega   69.00  125.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000    0.0000    0.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
 11 omega   60.00  113.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   77.0000  330.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   15.00   66.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000  120.0000    0.0000    0.0000 51

;
_diffrn_detector_area_resol_mean 10.5431
 
_diffrn_standards_number             0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time      .
_diffrn_standards_decay_%            0
 
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 ? ? ?
 
# number of measured reflections (redundant set)
_diffrn_reflns_number                 4695
_diffrn_reflns_av_R_equivalents       0.0251
_diffrn_reflns_av_sigmaI/netI         0.0229
_diffrn_reflns_limit_h_min              -6
_diffrn_reflns_limit_h_max              11
_diffrn_reflns_limit_k_min             -12
_diffrn_reflns_limit_k_max              11
_diffrn_reflns_limit_l_min             -18
_diffrn_reflns_limit_l_max              16
_diffrn_reflns_theta_min              4.97
_diffrn_reflns_theta_max             66.69
_diffrn_reflns_theta_full            66.69
_diffrn_measured_fraction_theta_max  0.968
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_reduction_process
;
;
 
# number of unique reflections
_reflns_number_total                    2087
# number of observed reflections (> n sig(I))
_reflns_number_gt                       1759
_reflns_threshold_expression         I>2σ(I)
 
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
;
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
;
_computing_structure_solution        'SIR-97 (Altomare, 1999)'
_computing_structure_refinement      'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics        'PLATON (Spek, 1990)'
_computing_publication_material      'PLATON (Spek, 2003)'


#===============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type               full
_refine_ls_weighting_scheme          'calc'
 
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1221P)²+0.5004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary        'direct'
_atom_sites_solution_secondary      'difmap'
_atom_sites_solution_hydrogens      'geom'
 
 
# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment       'mixed'
 
_refine_ls_extinction_method         'none'
_refine_ls_abs_structure_details
 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack                1.0(5)
 
# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration     ad
 
_refine_ls_number_reflns                  2087
_refine_ls_number_parameters               194
_refine_ls_number_restraints                 1
_refine_ls_number_constraints        ?
_refine_ls_R_factor_all                 0.0719
_refine_ls_R_factor_gt                  0.0623
_refine_ls_wR_factor_ref                0.1896
_refine_ls_wR_factor_gt                 0.1808
_refine_ls_goodness_of_fit_ref           1.079
_refine_ls_restrained_S_all              1.079
_refine_ls_shift/su_max                  0.000
_refine_ls_shift/su_mean                 0.000
_refine_diff_density_max                 0.563
_refine_diff_density_min                -0.246
_refine_diff_density_rms                 0.051
 
#===============================================================================
 
# 9. 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 -0.5492(6) -0.1318(6) -0.9846(3) 1.000 0.114(2) . .
O2 O Uani -0.2629(2) -0.2674(3) -0.75199(18) 1.000 0.0527(10) . .
O3 O Uani -0.4315(2) -0.3120(3) -0.66438(19) 1.000 0.0514(9) . .
O4 O Uani -0.2647(4) -0.0233(4) -0.8980(2) 1.000 0.0743(14) . .
O5 O Uani -0.3556(3) 0.0000(3) -0.7743(2) 1.000 0.0576(10) . .
N1 N Uani -0.4747(3) -0.2220(4) -0.7825(2) 1.000 0.0490(10) . .
C1 C Uani -0.4951(10) -0.2446(14) -0.9907(6) 1.000 0.177(6) . .
C2 C Uani -0.3983(5) -0.2569(7) -0.9282(3) 1.000 0.078(2) . .
C3 C Uani -0.4412(4) -0.1617(5) -0.8599(3) 1.000 0.0580(14) . .
C4 C Uani -0.5694(5) -0.1078(7) -0.8978(4) 1.000 0.079(2) . .
C5 C Uani -0.6029(10) 0.0121(9) -0.8810(7) 1.000 0.123(4) . .
C6 C Uani -0.3785(4) -0.2675(4) -0.7339(3) 1.000 0.0446(11) . .
C7 C Uani -0.3485(4) -0.3667(4) -0.5988(3) 1.000 0.0553(16) . .
C8 C Uani -0.4483(5) -0.3944(8) -0.5334(4) 1.000 0.085(2) . .
C9 C Uani -0.2818(6) -0.4824(6) -0.6283(4) 1.000 0.085(2) . .
C10 C Uani -0.2529(5) -0.2690(6) -0.5685(3) 1.000 0.0670(19) . .
C11 C Uani -0.3414(4) -0.0556(5) -0.8461(3) 1.000 0.0547(16) . .
C12 C Uani -0.2707(5) 0.1036(5) -0.7483(4) 1.000 0.0693(17) . .
C13 C Uani -0.2936(9) 0.2167(6) -0.8037(5) 1.000 0.102(3) . .
C14 C Uani -0.3209(8) 0.1297(6) -0.6628(4) 1.000 0.094(3) . .
C15 C Uani -0.1277(6) 0.0618(6) -0.7468(5) 1.000 0.087(2) . .
H1A H Uiso -0.56290 -0.31050 -0.98420 1.000 0.2120 calc R
H1B H Uiso -0.45390 -0.25460 -1.04510 1.000 0.2120 calc R
H1N H Uiso -0.556(5) -0.234(5) -0.772(4) 1.000 0.0590 . .
H2A H Uiso -0.31020 -0.23530 -0.94940 1.000 0.0930 calc R
H2B H Uiso -0.39630 -0.34400 -0.90670 1.000 0.0930 calc R
H4 H Uiso -0.64340 -0.16270 -0.87930 1.000 0.0950 calc R
H5A H Uiso -0.58210 0.03100 -0.82380 1.000 0.1470 calc R
H5B H Uiso -0.55370 0.06920 -0.91680 1.000 0.1470 calc R
H5C H Uiso -0.69720 0.02350 -0.89020 1.000 0.1470 calc R
H8A H Uiso -0.51550 -0.45120 -0.55530 1.000 0.1020 calc R
H8B H Uiso -0.48960 -0.31560 -0.51570 1.000 0.1020 calc R
H8C H Uiso -0.40480 -0.43440 -0.48670 1.000 0.1020 calc R
H9A H Uiso -0.23700 -0.52360 -0.58250 1.000 0.1020 calc R
H9B H Uiso -0.21740 -0.46000 -0.67040 1.000 0.1020 calc R
H9C H Uiso -0.34700 -0.54010 -0.65160 1.000 0.1020 calc R
H10A H Uiso -0.30040 -0.19170 -0.55450 1.000 0.0810 calc R
H10B H Uiso -0.18840 -0.25080 -0.61140 1.000 0.0810 calc R
H10C H Uiso -0.20750 -0.30100 -0.52000 1.000 0.0810 calc R
H13A H Uiso -0.38780 0.23530 -0.80620 1.000 0.1220 calc R
H13B H Uiso -0.26120 0.19780 -0.85880 1.000 0.1220 calc R
H13C H Uiso -0.24670 0.28990 -0.78190 1.000 0.1220 calc R
H14A H Uiso -0.27370 0.20180 -0.63960 1.000 0.1120 calc R
H14B H Uiso -0.30650 0.05540 -0.62830 1.000 0.1120 calc R
H14C H Uiso -0.41490 0.14870 -0.66500 1.000 0.1120 calc R
H15A H Uiso -0.10000 0.03880 -0.80220 1.000 0.1050 calc R
H15B H Uiso -0.11820 -0.01110 -0.71060 1.000 0.1050 calc R
H15C H Uiso -0.07280 0.13100 -0.72670 1.000 0.1050 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
O1 0.147(4) 0.154(5) 0.040(2) 0.008(3) -0.021(2) 0.028(4)
O2 0.0301(13) 0.083(2) 0.0450(17) -0.0062(15) -0.0024(11) 0.0081(12)
O3 0.0395(13) 0.0687(17) 0.0461(16) 0.0191(15) -0.0067(11) 0.0034(12)
O4 0.070(2) 0.098(3) 0.055(2) 0.017(2) 0.0233(17) -0.0111(18)
O5 0.0528(15) 0.072(2) 0.0480(18) 0.0146(16) 0.0142(13) 0.0040(13)
N1 0.0323(15) 0.076(2) 0.0387(18) 0.0172(18) -0.0033(14) -0.0013(15)
C1 0.140(8) 0.293(16) 0.097(7) -0.084(9) -0.057(6) 0.132(10)
C2 0.053(2) 0.141(5) 0.039(3) -0.006(3) -0.002(2) 0.001(3)
C3 0.034(2) 0.095(3) 0.045(2) 0.018(2) -0.0040(16) -0.002(2)
C4 0.053(3) 0.124(5) 0.060(3) 0.039(4) -0.005(2) 0.013(3)
C5 0.123(6) 0.109(6) 0.136(8) -0.014(6) -0.010(6) 0.005(5)
C6 0.0377(19) 0.056(2) 0.040(2) -0.0001(19) -0.0059(15) 0.0017(16)
C7 0.051(2) 0.064(3) 0.051(3) 0.018(2) -0.0133(18) 0.0087(19)
C8 0.057(3) 0.132(5) 0.065(3) 0.055(4) -0.009(2) 0.002(3)
C9 0.092(4) 0.076(4) 0.087(4) 0.001(3) -0.030(3) 0.020(3)
C10 0.065(3) 0.088(4) 0.048(3) 0.004(2) -0.011(2) -0.007(2)
C11 0.044(2) 0.075(3) 0.045(3) 0.018(2) 0.0086(18) 0.0036(19)
C12 0.085(3) 0.058(3) 0.065(3) 0.007(3) 0.011(3) 0.004(2)
C13 0.142(6) 0.072(4) 0.091(5) 0.019(3) 0.020(4) -0.001(4)
C14 0.133(5) 0.076(4) 0.073(4) -0.003(3) 0.014(4) -0.004(4)
C15 0.074(3) 0.084(4) 0.104(5) -0.018(4) -0.006(3) -0.007(3)
 

 
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
 
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      C1        1.322(15)                     .       .                   yes
 O1      C4         1.457(8)                     .       .                   yes
 O2      C6         1.214(5)                     .       .                   yes
 O3      C6         1.345(6)                     .       .                   yes
 O3      C7         1.484(5)                     .       .                   yes
 O4      C11        1.204(6)                     .       .                   yes
 O5      C11        1.323(6)                     .       .                   yes
 O5      C12        1.462(6)                     .       .                   yes
 N1      C3         1.459(6)                     .       .                   yes
 N1      C6         1.351(6)                     .       .                   yes
 N1      H1N         0.86(5)                     .       .                   no
 C1      C2        1.427(11)                     .       .                   no
 C2      C3         1.569(8)                     .       .                   no
 C3      C4         1.555(7)                     .       .                   no
 C3      C11        1.534(7)                     .       .                   no
 C4      C5        1.346(12)                     .       .                   no
 C7      C9         1.484(8)                     .       .                   no
 C7      C10        1.507(7)                     .       .                   no
 C7      C8         1.505(8)                     .       .                   no
 C12     C14        1.515(9)                     .       .                   no
 C12     C15        1.523(8)                     .       .                   no
 C12     C13        1.522(9)                     .       .                   no
 C1      H1A          0.9900                     .       .                   no
 C1      H1B          0.9900                     .       .                   no
 C2      H2A          0.9900                     .       .                   no
 C2      H2B          0.9900                     .       .                   no
 C4      H4           1.0000                     .       .                   no
 C5      H5A          0.9800                     .       .                   no
 C5      H5B          0.9800                     .       .                   no
 C5      H5C          0.9800                     .       .                   no
 C8      H8A          0.9800                     .       .                   no
 C8      H8B          0.9800                     .       .                   no
 C8      H8C          0.9800                     .       .                   no
 C9      H9A          0.9800                     .       .                   no
 C9      H9B          0.9800                     .       .                   no
 C9      H9C          0.9800                     .       .                   no
 C10     H10A         0.9800                     .       .                   no
 C10     H10B         0.9800                     .       .                   no
 C10     H10C         0.9800                     .       .                   no
 C13     H13A         0.9800                     .       .                   no
 C13     H13B         0.9800                     .       .                   no
 C13     H13C         0.9800                     .       .                   no
 C14     H14A         0.9800                     .       .                   no
 C14     H14B         0.9800                     .       .                   no
 C14     H14C         0.9800                     .       .                   no
 C15     H15A         0.9800                     .       .                   no
 C15     H15B         0.9800                     .       .                   no
 C15     H15C         0.9800                     .       .                   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
 C1      O1      C4         106.9(6)             .       .       .           yes
 C6      O3      C7         121.3(3)             .       .       .           yes
 C11     O5      C12        122.0(4)             .       .       .           yes
 C3      N1      C6         119.9(3)             .       .       .           yes
 C6      N1      H1N          122(4)             .       .       .           no
 C3      N1      H1N          118(4)             .       .       .           no
 O1      C1      C2         108.5(9)             .       .       .           yes
 C1      C2      C3         105.0(6)             .       .       .           no
 N1      C3      C4         108.1(4)             .       .       .           yes
 N1      C3      C2         113.6(4)             .       .       .           yes
 C2      C3      C11        113.2(4)             .       .       .           no
 N1      C3      C11        110.5(4)             .       .       .           yes
 C2      C3      C4         100.8(4)             .       .       .           no
 C4      C3      C11        110.2(5)             .       .       .           no
 O1      C4      C5         113.6(7)             .       .       .           yes
 C3      C4      C5         118.7(7)             .       .       .           no
 O1      C4      C3         101.9(5)             .       .       .           yes
 O3      C6      N1         109.4(3)             .       .       .           yes
 O2      C6      O3         126.6(4)             .       .       .           yes
 O2      C6      N1         124.0(4)             .       .       .           yes
 O3      C7      C10        109.7(4)             .       .       .           yes
 C8      C7      C9         112.3(5)             .       .       .           no
 C8      C7      C10        109.7(4)             .       .       .           no
 C9      C7      C10        112.4(4)             .       .       .           no
 O3      C7      C9         110.5(4)             .       .       .           yes
 O3      C7      C8         101.9(4)             .       .       .           yes
 O4      C11     C3         122.4(5)             .       .       .           yes
 O4      C11     O5         124.8(5)             .       .       .           yes
 O5      C11     C3         112.7(4)             .       .       .           yes
 O5      C12     C14        101.9(4)             .       .       .           yes
 O5      C12     C15        110.6(4)             .       .       .           yes
 C13     C12     C15        112.7(6)             .       .       .           no
 C14     C12     C15        111.2(6)             .       .       .           no
 C13     C12     C14        110.7(5)             .       .       .           no
 O5      C12     C13        109.2(5)             .       .       .           yes
 O1      C1      H1A          110.00             .       .       .           no
 O1      C1      H1B          110.00             .       .       .           no
 C2      C1      H1A          110.00             .       .       .           no
 C2      C1      H1B          110.00             .       .       .           no
 H1A     C1      H1B          108.00             .       .       .           no
 C1      C2      H2A          111.00             .       .       .           no
 C1      C2      H2B          111.00             .       .       .           no
 C3      C2      H2A          111.00             .       .       .           no
 C3      C2      H2B          111.00             .       .       .           no
 H2A     C2      H2B          109.00             .       .       .           no
 O1      C4      H4           107.00             .       .       .           no
 C3      C4      H4           107.00             .       .       .           no
 C5      C4      H4           107.00             .       .       .           no
 C4      C5      H5A          109.00             .       .       .           no
 C4      C5      H5B          109.00             .       .       .           no
 C4      C5      H5C          110.00             .       .       .           no
 H5A     C5      H5B          109.00             .       .       .           no
 H5A     C5      H5C          109.00             .       .       .           no
 H5B     C5      H5C          109.00             .       .       .           no
 C7      C8      H8A          109.00             .       .       .           no
 C7      C8      H8B          109.00             .       .       .           no
 C7      C8      H8C          109.00             .       .       .           no
 H8A     C8      H8B          109.00             .       .       .           no
 H8A     C8      H8C          110.00             .       .       .           no
 H8B     C8      H8C          109.00             .       .       .           no
 C7      C9      H9A          110.00             .       .       .           no
 C7      C9      H9B          110.00             .       .       .           no
 C7      C9      H9C          109.00             .       .       .           no
 H9A     C9      H9B          109.00             .       .       .           no
 H9A     C9      H9C          109.00             .       .       .           no
 H9B     C9      H9C          109.00             .       .       .           no
 C7      C10     H10A         110.00             .       .       .           no
 C7      C10     H10B         109.00             .       .       .           no
 C7      C10     H10C         109.00             .       .       .           no
 H10A    C10     H10B         109.00             .       .       .           no
 H10A    C10     H10C         110.00             .       .       .           no
 H10B    C10     H10C         109.00             .       .       .           no
 C12     C13     H13A         109.00             .       .       .           no
 C12     C13     H13B         110.00             .       .       .           no
 C12     C13     H13C         110.00             .       .       .           no
 H13A    C13     H13B         109.00             .       .       .           no
 H13A    C13     H13C         109.00             .       .       .           no
 H13B    C13     H13C         109.00             .       .       .           no
 C12     C14     H14A         110.00             .       .       .           no
 C12     C14     H14B         109.00             .       .       .           no
 C12     C14     H14C         110.00             .       .       .           no
 H14A    C14     H14B         109.00             .       .       .           no
 H14A    C14     H14C         109.00             .       .       .           no
 H14B    C14     H14C         109.00             .       .       .           no
 C12     C15     H15A         109.00             .       .       .           no
 C12     C15     H15B         110.00             .       .       .           no
 C12     C15     H15C         109.00             .       .       .           no
 H15A    C15     H15B         110.00             .       .       .           no
 H15A    C15     H15C         109.00             .       .       .           no
 H15B    C15     H15C         109.00             .       .       .           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
 C4      O1      C1      C2         -41.8(9)     .       .       .       .   no
 C1      O1      C4      C3          40.4(8)     .       .       .       .   no
 C1      O1      C4      C5         169.2(8)     .       .       .       .   no
 C7      O3      C6      N1        -179.3(4)     .       .       .       .   no
 C6      O3      C7      C8         176.5(4)     .       .       .       .   no
 C6      O3      C7      C9         -64.1(5)     .       .       .       .   no
 C7      O3      C6      O2           1.0(7)     .       .       .       .   no
 C6      O3      C7      C10         60.3(5)     .       .       .       .   no
 C11     O5      C12     C15        -59.2(7)     .       .       .       .   no
 C11     O5      C12     C14       -177.5(4)     .       .       .       .   no
 C11     O5      C12     C13         65.3(6)     .       .       .       .   no
 C12     O5      C11     O4          -4.4(7)     .       .       .       .   no
 C12     O5      C11     C3         179.9(4)     .       .       .       .   no
 C3      N1      C6      O2          -3.7(7)     .       .       .       .   no
 C6      N1      C3      C2          74.5(5)     .       .       .       .   no
 C3      N1      C6      O3         176.5(4)     .       .       .       .   no
 C6      N1      C3      C11        -53.9(6)     .       .       .       .   no
 C6      N1      C3      C4        -174.6(5)     .       .       .       .   no
 O1      C1      C2      C3          24.2(9)     .       .       .       .   no
 C1      C2      C3      C11       -116.4(7)     .       .       .       .   no
 C1      C2      C3      C4           1.2(7)     .       .       .       .   no
 C1      C2      C3      N1         116.6(7)     .       .       .       .   no
 C4      C3      C11     O5          87.7(5)     .       .       .       .   no
 N1      C3      C4      O1        -142.5(5)     .       .       .       .   no
 N1      C3      C4      C5          92.0(8)     .       .       .       .   no
 C2      C3      C4      O1         -23.1(6)     .       .       .       .   no
 C2      C3      C4      C5        -148.6(7)     .       .       .       .   no
 C11     C3      C4      O1          96.7(5)     .       .       .       .   no
 C11     C3      C4      C5         -28.8(8)     .       .       .       .   no
 N1      C3      C11     O4         152.5(5)     .       .       .       .   no
 N1      C3      C11     O5         -31.7(5)     .       .       .       .   no
 C2      C3      C11     O4          23.8(7)     .       .       .       .   no
 C2      C3      C11     O5        -160.4(4)     .       .       .       .   no
 C4      C3      C11     O4         -88.1(6)     .       .       .       .   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
 O1      C14        3.202(9)                     .     2_454                 no
 O2      C9         3.056(7)                     .       .                   no
 O2      O5         3.014(4)                     .       .                   no
 O2      C2         3.198(6)                     .       .                   no
 O2      C4         3.366(7)                     .     4_545                 no
 O2      C10        3.004(6)                     .       .                   no
 O2      C11        2.840(6)                     .       .                   no
 O2      N1         2.981(4)                     .     4_545                 no
 O4      C15        2.980(8)                     .       .                   no
 O4      C13        2.993(8)                     .       .                   no
 O4      C8         3.389(7)                     .     3_454                 no
 O5      C6         2.925(5)                     .       .                   no
 O5      N1         2.654(5)                     .       .                   no
 O5      O2         3.014(4)                     .       .                   no
 O5      C5        3.068(11)                     .       .                   no
 O1      H14B         2.8900                     .     2_454                 no
 O2      H4           2.5200                     .     4_545                 no
 O2      H10B         2.4300                     .       .                   no
 O2      H1N         2.13(5)                     .     4_545                 no
 O2      H9B          2.4900                     .       .                   no
 O3      H15B         2.7800                     .     4_445                 no
 O3      H10B         2.8400                     .     4_445                 no
 O4      H8C          2.4500                     .     3_454                 no
 O4      H15A         2.3900                     .       .                   no
 O4      H2A          2.4500                     .       .                   no
 O4      H13B         2.4300                     .       .                   no
 O5      H5A          2.4700                     .       .                   no
 N1      O5         2.654(5)                     .       .                   no
 N1      O2         2.981(4)                     .     4_445                 no
 C1      C14       3.596(13)                     .     2_454                 no
 C2      O2         3.198(6)                     .       .                   no
 C4      O2         3.366(7)                     .     4_445                 no
 C5      O5        3.068(11)                     .       .                   no
 C6      O5         2.925(5)                     .       .                   no
 C8      O4         3.389(7)                     .     3_445                 no
 C9      O2         3.056(7)                     .       .                   no
 C10     O2         3.004(6)                     .       .                   no
 C11     O2         2.840(6)                     .       .                   no
 C13     O4         2.993(8)                     .       .                   no
 C14     O1         3.202(9)                     .     2_455                 no
 C14     C1        3.596(13)                     .     2_455                 no
 C15     O4         2.980(8)                     .       .                   no
 C2      H4           2.8500                     .     4_545                 no
 C4      H2A          3.0800                     .     4_445                 no
 C5      H13C         3.0300                     .     4_455                 no
 C6      H9B          2.8200                     .       .                   no
 C6      H10B         2.7900                     .       .                   no
 C6      H2B          2.9500                     .       .                   no
 C10     H8B          2.9600                     .     4_545                 no
 C11     H5B          2.7900                     .       .                   no
 C11     H13B         2.8200                     .       .                   no
 C11     H15A         2.7500                     .       .                   no
 C11     H5A          2.6400                     .       .                   no
 H1A     H4           2.4700                     .       .                   no
 H1N     H4           2.1100                     .       .                   no
 H1N     O2          2.13(5)                     .     4_445                 no
 H2A     O4           2.4500                     .       .                   no
 H2A     C4           3.0800                     .     4_545                 no
 H2A     H4           2.3200                     .     4_545                 no
 H2B     C6           2.9500                     .       .                   no
 H4      H1A          2.4700                     .       .                   no
 H4      H1N          2.1100                     .       .                   no
 H4      O2           2.5200                     .     4_445                 no
 H4      C2           2.8500                     .     4_445                 no
 H4      H2A          2.3200                     .     4_445                 no
 H5A     O5           2.4700                     .       .                   no
 H5A     C11          2.6400                     .       .                   no
 H5B     C11          2.7900                     .       .                   no
 H8A     H9C          2.5100                     .       .                   no
 H8B     H10A         2.4200                     .       .                   no
 H8B     C10          2.9600                     .     4_445                 no
 H8B     H10C         2.5400                     .     4_445                 no
 H8C     H9A          2.5100                     .       .                   no
 H8C     H10C         2.5200                     .       .                   no
 H8C     O4           2.4500                     .     3_445                 no
 H9A     H8C          2.5100                     .       .                   no
 H9A     H10C         2.5900                     .       .                   no
 H9B     O2           2.4900                     .       .                   no
 H9B     C6           2.8200                     .       .                   no
 H9B     H10B         2.4400                     .       .                   no
 H9C     H8A          2.5100                     .       .                   no
 H10A    H8B          2.4200                     .       .                   no
 H10B    O2           2.4300                     .       .                   no
 H10B    C6           2.7900                     .       .                   no
 H10B    H9B          2.4400                     .       .                   no
 H10B    O3           2.8400                     .     4_545                 no
 H10C    H8C          2.5200                     .       .                   no
 H10C    H9A          2.5900                     .       .                   no
 H10C    H8B          2.5400                     .     4_545                 no
 H13A    H14C         2.5000                     .       .                   no
 H13B    O4           2.4300                     .       .                   no
 H13B    C11          2.8200                     .       .                   no
 H13B    H15A         2.5300                     .       .                   no
 H13C    H14A         2.5200                     .       .                   no
 H13C    C5           3.0300                     .     4_555                 no
 H14A    H13C         2.5200                     .       .                   no
 H14B    H15B         2.4500                     .       .                   no
 H14B    O1           2.8900                     .     2_455                 no
 H14C    H13A         2.5000                     .       .                   no
 H15A    O4           2.3900                     .       .                   no
 H15A    C11          2.7500                     .       .                   no
 H15A    H13B         2.5300                     .       .                   no
 H15B    H14B         2.4500                     .       .                   no
 H15B    O3           2.7800                     .     4_545                 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

N1      H1N     O2         0.86(5)    2.13(5)   2.981(4)     171(6)   4_445 yes
C2      H2A     O4          0.9900     2.4500   2.872(8)     105.00     .   yes
C4      H4      O2          1.0000     2.5200   3.366(7)     142.00   4_445 yes
C5      H5A     O5          0.9800     2.4700  3.068(11)     119.00     .   yes
C8      H8C     O4          0.9800     2.4500   3.389(7)     162.00   3_445 yes
C9      H9B     O2          0.9800     2.4900   3.056(7)     117.00     .   yes
C10     H10B    O2          0.9800     2.4300   3.004(6)     117.00     .   yes
C13     H13B    O4          0.9800     2.4300   2.993(8)     116.00     .   yes
C15     H15A    O4          0.9800     2.3900   2.980(8)     118.00     .   yes
 
# start Validation Reply Form

_vrf_PLAT241_h210
;
PROBLEM: Check High      Ueq as Compared to Neighbors for         C1     
RESPONSE: The positional disorder of C1 could only be described as enlarged
Ueq factors.
;
# end Validation Reply Form
#===END
