# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       S.E.Lewis@bath.ac.uk
_publ_contact_author_name        'Simon E. Lewis'
loop_
_publ_author_name
'Sarah Pilgrim'
'Gabriele Kociok-Kohn'
'Matthew D. Lloyd'
'Simon E. Lewis'

data_p09sel2
_database_code_depnum_ccdc_archive 'CCDC 809598'
#TrackingRef '3949_web_deposit_cif_file_0_Dr.GabrieleKociok-Kohn_1295874936.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H30 N2 O10, 0.7(C H Cl3)'
_chemical_formula_sum            'C32.70 H30.70 Cl2.10 N2 O10'
_chemical_formula_weight         686.14
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'

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

_cell_length_a                   11.3398(4)
_cell_length_b                   9.8085(4)
_cell_length_c                   15.1771(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.930(4)
_cell_angle_gamma                90.00
_cell_volume                     1671.95(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2497
_cell_measurement_theta_min      3.9347
_cell_measurement_theta_max      66.4694

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             713
_exptl_absorpt_coefficient_mu    2.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5939
_exptl_absorpt_correction_T_max  0.8357
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_measurement_method       '\w scans'
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6576
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.94
_diffrn_reflns_theta_max         66.59
_reflns_number_total             4319
_reflns_number_gt                3209
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_structure_solution    
;
SIR97- 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
;
_computing_structure_refinement  
;
SHELXL97 -Program for Crystal Structure Analysis (Release 97-2).
Sheldrick, G.M., Instit\"ut f\"ur Anorganische Chemie der Universit\"at,
Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
WinGX publication routines, Farrugia,
L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;

_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.

To determine the absolute structure data have been collected
with Cu K-alpha radiation.
The asymmetrical unit contains 0.7 CHCl3 apart from the main compound.
The solvent molecule is disordered over two sites in the ratio 40:30
with isotropic refinement for the carbon atoms C40 and C40A.
The main compound shows disorder in one phenyl ring in the ratio 45:55.
All atoms of involved in the phenyl ring disorder
have been refiend isotropically.
;

_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^)+(0.0824P)^2^+0.4803P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(6)
_refine_ls_number_reflns         4319
_refine_ls_number_parameters     460
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1612
_refine_ls_wR_factor_gt          0.1442
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_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
N1 N 0.9377(3) 0.7681(5) 0.4720(3) 0.0305(9) Uani 1 1 d . . .
H1 H 0.935(4) 0.868(6) 0.483(3) 0.035(14) Uiso 1 1 d . . .
N2 N 1.1810(4) 1.3682(5) 0.2323(3) 0.0399(11) Uani 1 1 d . . .
O1 O 0.6929(3) 0.5370(3) 0.3916(2) 0.0306(8) Uani 1 1 d . . .
O2 O 0.5945(3) 0.6897(3) 0.2964(2) 0.0287(7) Uani 1 1 d . . .
O3 O 0.8627(3) 0.7245(4) 0.2221(2) 0.0467(10) Uani 1 1 d . . .
O4 O 0.7031(3) 0.8577(4) 0.1806(2) 0.0363(8) Uani 1 1 d . . .
O5 O 0.7980(3) 0.9618(3) 0.3533(2) 0.0275(7) Uani 1 1 d . . .
O6 O 0.6969(3) 1.1571(4) 0.3594(3) 0.0373(9) Uani 1 1 d . . .
O7 O 1.2601(4) 1.3015(5) 0.2080(4) 0.0733(15) Uani 1 1 d . . .
O8 O 1.1804(5) 1.4911(5) 0.2303(4) 0.0774(16) Uani 1 1 d . . .
O9 O 1.0580(3) 0.5855(4) 0.4611(2) 0.0381(9) Uani 1 1 d . . .
O10 O 1.1222(3) 0.8029(4) 0.4488(3) 0.0555(12) Uani 1 1 d . . .
C1 C 0.7102(4) 0.7470(5) 0.3198(3) 0.0240(10) Uani 1 1 d . . .
C2 C 0.7793(4) 0.6385(5) 0.3818(3) 0.0263(10) Uani 1 1 d . . .
H2 H 0.8453 0.5988 0.3527 0.032 Uiso 1 1 calc R . .
C3 C 0.5990(4) 0.5474(5) 0.3180(3) 0.0333(12) Uani 1 1 d . . .
C4 C 0.6267(5) 0.4650(6) 0.2402(4) 0.0474(15) Uani 1 1 d . . .
H4A H 0.7044 0.4923 0.2248 0.071 Uiso 1 1 calc R . .
H4B H 0.5652 0.4808 0.1892 0.071 Uiso 1 1 calc R . .
H4C H 0.6286 0.3680 0.2558 0.071 Uiso 1 1 calc R . .
C5 C 0.4839(5) 0.5083(7) 0.3509(4) 0.0486(15) Uani 1 1 d . . .
H5A H 0.4181 0.5154 0.3020 0.073 Uiso 1 1 calc R . .
H5B H 0.4693 0.5698 0.3992 0.073 Uiso 1 1 calc R . .
H5C H 0.4895 0.4143 0.3731 0.073 Uiso 1 1 calc R . .
C6 C 0.7691(4) 0.7719(5) 0.2352(3) 0.0291(11) Uani 1 1 d . . .
C7 C 0.7556(6) 0.9035(7) 0.1042(4) 0.0497(15) Uani 1 1 d . . .
H7A H 0.7624 0.8261 0.0633 0.060 Uiso 1 1 calc R . .
H7B H 0.8364 0.9399 0.1236 0.060 Uiso 1 1 calc R . .
C8 C 0.6786(4) 1.0119(6) 0.0576(3) 0.0365(12) Uani 1 1 d . . .
C9 C 0.6144(5) 1.1024(7) 0.1022(4) 0.0479(15) Uani 1 1 d . . .
H9 H 0.6166 1.0945 0.1648 0.057 Uiso 1 1 calc R . .
C10 C 0.5468(5) 1.2047(7) 0.0567(4) 0.0536(16) Uani 1 1 d . . .
H10 H 0.5014 1.2648 0.0878 0.064 Uiso 1 1 calc R . .
C11 C 0.5458(6) 1.2185(7) -0.0338(4) 0.0542(16) Uani 1 1 d . . .
H11 H 0.5015 1.2899 -0.0651 0.065 Uiso 1 1 calc R . .
C12 C 0.6090(5) 1.1291(7) -0.0786(4) 0.0512(16) Uani 1 1 d . . .
H12 H 0.6081 1.1389 -0.1409 0.061 Uiso 1 1 calc R . .
C13 C 0.6736(5) 1.0251(7) -0.0342(3) 0.0470(14) Uani 1 1 d . . .
H13 H 0.7150 0.9621 -0.0663 0.056 Uiso 1 1 calc R . .
C14 C 0.8276(4) 0.6914(5) 0.4746(3) 0.0259(10) Uani 1 1 d . . .
H14 H 0.8455 0.6115 0.5152 0.031 Uiso 1 1 calc R . .
C15 C 0.7390(4) 0.7804(5) 0.5112(3) 0.0297(11) Uani 1 1 d . . .
H15 H 0.7287 0.7731 0.5721 0.036 Uiso 1 1 calc R . .
C16 C 0.6751(4) 0.8691(5) 0.4594(3) 0.0311(11) Uani 1 1 d . . .
H16 H 0.6185 0.9246 0.4832 0.037 Uiso 1 1 calc R . .
C17 C 0.6909(4) 0.8835(5) 0.3628(3) 0.0263(10) Uani 1 1 d . . .
H17 H 0.6197 0.9296 0.3295 0.032 Uiso 1 1 calc R . .
C18 C 0.7866(4) 1.0979(5) 0.3481(3) 0.0283(11) Uani 1 1 d . . .
C19 C 0.8941(4) 1.1644(5) 0.3227(3) 0.0295(11) Uani 1 1 d . . .
C20 C 0.9869(4) 1.0902(6) 0.2956(4) 0.0367(12) Uani 1 1 d . . .
H20 H 0.9850 0.9934 0.2975 0.044 Uiso 1 1 calc R . .
C21 C 1.0820(4) 1.1550(6) 0.2659(4) 0.0372(12) Uani 1 1 d . . .
H21 H 1.1451 1.1046 0.2464 0.045 Uiso 1 1 calc R . .
C22 C 1.0818(4) 1.2967(5) 0.2655(3) 0.0306(11) Uani 1 1 d . . .
C23 C 0.9942(4) 1.3731(5) 0.2951(4) 0.0373(12) Uani 1 1 d . . .
H23 H 0.9981 1.4699 0.2956 0.045 Uiso 1 1 calc R . .
C24 C 0.8998(4) 1.3054(5) 0.3245(4) 0.0343(12) Uani 1 1 d . . .
H24 H 0.8384 1.3561 0.3460 0.041 Uiso 1 1 calc R . .
C25 C 1.0406(4) 0.7073(6) 0.4609(3) 0.0334(12) Uani 1 1 d . A .
C26 C 1.2285(10) 0.7295(14) 0.4114(9) 0.035(3) Uiso 0.459(15) 1 d P A 1
H26A H 1.2879 0.6961 0.4606 0.043 Uiso 0.459(15) 1 calc PR A 1
H26B H 1.1993 0.6513 0.3733 0.043 Uiso 0.459(15) 1 calc PR A 1
C27 C 1.2816(13) 0.8359(17) 0.3584(11) 0.022(5) Uiso 0.459(15) 1 d P A 1
C28 C 1.3491(11) 0.9446(14) 0.4059(11) 0.030(4) Uiso 0.459(15) 1 d P A 1
H28 H 1.3570 0.9481 0.4690 0.036 Uiso 0.459(15) 1 calc PR A 1
C29 C 1.4024(12) 1.0437(16) 0.3596(12) 0.049(4) Uiso 0.459(15) 1 d P A 1
H29 H 1.4428 1.1188 0.3897 0.059 Uiso 0.459(15) 1 calc PR A 1
C30 C 1.3951(11) 1.0301(15) 0.2669(12) 0.038(3) Uiso 0.459(15) 1 d P A 1
H30 H 1.4355 1.0946 0.2352 0.045 Uiso 0.459(15) 1 calc PR A 1
C31 C 1.3309(12) 0.9258(16) 0.2191(8) 0.033(3) Uiso 0.459(15) 1 d P A 1
H31 H 1.3219 0.9215 0.1560 0.040 Uiso 0.459(15) 1 calc PR A 1
C32 C 1.2810(12) 0.8285(13) 0.2697(8) 0.031(3) Uiso 0.459(15) 1 d P A 1
H32 H 1.2439 0.7516 0.2395 0.037 Uiso 0.459(15) 1 calc PR A 1
C26A C 1.2451(8) 0.7700(11) 0.4458(7) 0.029(2) Uiso 0.541(15) 1 d P A 2
H26C H 1.2539 0.6714 0.4344 0.035 Uiso 0.541(15) 1 calc PR A 2
H26D H 1.2938 0.7930 0.5031 0.035 Uiso 0.541(15) 1 calc PR A 2
C27A C 1.2836(14) 0.8504(18) 0.3734(11) 0.036(5) Uiso 0.541(15) 1 d P A 2
C28A C 1.3553(10) 0.9605(14) 0.3813(9) 0.034(3) Uiso 0.541(15) 1 d P A 2
H28A H 1.3798 0.9923 0.4401 0.041 Uiso 0.541(15) 1 calc PR A 2
C29A C 1.3964(8) 1.0311(11) 0.3155(10) 0.032(3) Uiso 0.541(15) 1 d P A 2
H29A H 1.4503 1.1051 0.3280 0.039 Uiso 0.541(15) 1 calc PR A 2
C30A C 1.3577(11) 0.9922(16) 0.2311(9) 0.046(3) Uiso 0.541(15) 1 d P A 2
H30A H 1.3862 1.0394 0.1836 0.055 Uiso 0.541(15) 1 calc PR A 2
C31A C 1.2751(13) 0.8821(14) 0.2105(9) 0.054(3) Uiso 0.541(15) 1 d P A 2
H31A H 1.2478 0.8587 0.1504 0.065 Uiso 0.541(15) 1 calc PR A 2
C32A C 1.2347(12) 0.8084(13) 0.2814(8) 0.046(3) Uiso 0.541(15) 1 d P A 2
H32A H 1.1791 0.7359 0.2705 0.055 Uiso 0.541(15) 1 calc PR A 2
C40 C 0.133(3) 0.992(3) -0.049(2) 0.091(11) Uiso 0.40 1 d P B 1
H40 H 0.1129 1.0164 -0.1131 0.110 Uiso 0.40 1 calc PR B 1
Cl1 Cl 0.2658(5) 1.0465(7) -0.0222(3) 0.0806(16) Uani 0.40 1 d P B 1
Cl2 Cl 0.0683(13) 0.8452(12) -0.0386(6) 0.174(5) Uani 0.40 1 d P B 1
Cl3 Cl 0.0351(8) 1.1075(19) 0.0114(8) 0.203(7) Uani 0.40 1 d P B 1
C40A C 0.104(2) 1.016(3) -0.0557(18) 0.048(7) Uiso 0.30 1 d P C 2
H40A H 0.1054 1.0684 -0.1123 0.058 Uiso 0.30 1 calc PR C 2
Cl1A Cl 0.1874(17) 1.1056(18) 0.0312(11) 0.214(9) Uani 0.30 1 d P C 2
Cl2A Cl 0.1552(9) 0.8374(12) -0.0721(6) 0.104(3) Uani 0.30 1 d P C 2
Cl3A Cl -0.0206(17) 1.0177(15) -0.0317(14) 0.186(7) Uani 0.30 1 d P C 2

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
N1 0.0230(18) 0.030(2) 0.039(2) -0.0012(19) 0.0027(16) 0.0010(17)
N2 0.039(2) 0.032(3) 0.050(3) 0.005(2) 0.012(2) -0.006(2)
O1 0.0350(16) 0.0244(17) 0.0307(17) 0.0034(15) -0.0014(14) -0.0037(15)
O2 0.0267(15) 0.0223(17) 0.0366(17) 0.0007(15) 0.0027(13) -0.0032(13)
O3 0.048(2) 0.050(2) 0.046(2) 0.013(2) 0.0221(17) 0.0204(19)
O4 0.0377(17) 0.042(2) 0.0317(17) 0.0098(17) 0.0136(14) 0.0077(16)
O5 0.0218(14) 0.0215(17) 0.0404(18) -0.0002(14) 0.0087(13) 0.0010(13)
O6 0.0317(17) 0.0247(19) 0.058(2) -0.0018(17) 0.0138(16) 0.0055(15)
O7 0.049(2) 0.053(3) 0.128(5) 0.027(3) 0.048(3) 0.006(2)
O8 0.087(3) 0.044(3) 0.115(4) -0.009(3) 0.063(3) -0.022(2)
O9 0.0353(17) 0.038(2) 0.042(2) 0.0070(17) 0.0105(15) 0.0078(16)
O10 0.0259(17) 0.049(3) 0.096(3) 0.027(2) 0.0239(19) 0.0071(17)
C1 0.0209(18) 0.022(2) 0.030(2) 0.002(2) 0.0049(18) -0.0007(18)
C2 0.0233(19) 0.025(2) 0.031(2) 0.002(2) 0.0039(18) 0.0006(19)
C3 0.039(3) 0.022(3) 0.036(3) 0.004(2) -0.006(2) -0.009(2)
C4 0.063(3) 0.034(3) 0.042(3) -0.004(3) -0.008(3) 0.004(3)
C5 0.041(3) 0.046(4) 0.056(3) 0.020(3) -0.002(3) -0.017(3)
C6 0.032(2) 0.025(3) 0.031(2) 0.001(2) 0.007(2) 0.000(2)
C7 0.069(4) 0.049(4) 0.037(3) 0.015(3) 0.029(3) 0.013(3)
C8 0.041(3) 0.043(3) 0.027(2) 0.006(2) 0.010(2) -0.002(2)
C9 0.057(3) 0.052(4) 0.035(3) 0.003(3) 0.005(3) 0.005(3)
C10 0.059(3) 0.046(4) 0.055(4) 0.002(3) 0.004(3) 0.008(3)
C11 0.061(4) 0.045(4) 0.054(4) 0.015(3) -0.002(3) -0.006(3)
C12 0.065(4) 0.049(4) 0.036(3) 0.012(3) -0.005(3) -0.020(3)
C13 0.064(3) 0.049(3) 0.030(3) 0.007(3) 0.014(2) -0.008(3)
C14 0.025(2) 0.024(2) 0.029(2) 0.001(2) 0.0046(18) -0.0012(19)
C15 0.026(2) 0.038(3) 0.025(2) -0.005(2) 0.0042(19) -0.007(2)
C16 0.027(2) 0.032(3) 0.036(3) -0.008(2) 0.012(2) -0.001(2)
C17 0.0172(18) 0.021(2) 0.041(3) -0.001(2) 0.0071(18) -0.0014(18)
C18 0.030(2) 0.019(3) 0.036(3) -0.004(2) 0.002(2) 0.000(2)
C19 0.030(2) 0.022(3) 0.036(3) -0.002(2) 0.004(2) 0.0015(19)
C20 0.034(2) 0.026(3) 0.052(3) 0.002(2) 0.012(2) -0.001(2)
C21 0.031(2) 0.034(3) 0.047(3) 0.004(3) 0.007(2) 0.001(2)
C22 0.030(2) 0.029(3) 0.034(3) 0.005(2) 0.006(2) -0.006(2)
C23 0.043(3) 0.025(3) 0.045(3) -0.004(2) 0.008(2) -0.002(2)
C24 0.033(2) 0.025(3) 0.047(3) -0.004(2) 0.012(2) -0.002(2)
C25 0.024(2) 0.038(3) 0.037(3) 0.008(2) 0.0022(19) 0.004(2)
Cl1 0.078(3) 0.104(4) 0.062(3) 0.018(3) 0.016(2) 0.009(3)
Cl2 0.263(13) 0.137(8) 0.107(6) 0.022(6) -0.027(8) -0.077(9)
Cl3 0.118(6) 0.34(2) 0.166(8) -0.124(11) 0.071(6) -0.082(9)
Cl1A 0.257(17) 0.179(15) 0.170(13) 0.077(12) -0.097(13) -0.091(14)
Cl2A 0.112(6) 0.124(8) 0.078(5) 0.019(5) 0.017(4) 0.057(6)
Cl3A 0.201(14) 0.119(10) 0.27(2) -0.023(11) 0.155(15) 0.011(10)

_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
N1 C25 1.342(6) . ?
N1 C14 1.463(6) . ?
N1 H1 1.00(6) . ?
N2 O8 1.206(6) . ?
N2 O7 1.207(6) . ?
N2 C22 1.473(6) . ?
O1 C2 1.419(6) . ?
O1 C3 1.436(5) . ?
O2 C1 1.426(5) . ?
O2 C3 1.433(6) . ?
O3 C6 1.200(6) . ?
O4 C6 1.336(6) . ?
O4 C7 1.446(6) . ?
O5 C18 1.342(6) . ?
O5 C17 1.460(5) . ?
O6 C18 1.204(6) . ?
O9 C25 1.211(7) . ?
O10 C25 1.347(7) . ?
O10 C26A 1.437(9) . ?
O10 C26 1.576(13) . ?
C1 C17 1.517(6) . ?
C1 C6 1.547(6) . ?
C1 C2 1.558(6) . ?
C2 C14 1.529(6) . ?
C2 H2 1.0000 . ?
C3 C4 1.500(8) . ?
C3 C5 1.511(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C8 1.491(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.384(8) . ?
C8 C13 1.392(7) . ?
C9 C10 1.387(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.495(7) . ?
C14 H14 1.0000 . ?
C15 C16 1.321(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.508(7) . ?
C16 H16 0.9500 . ?
C17 H17 1.0000 . ?
C18 C19 1.480(7) . ?
C19 C24 1.384(7) . ?
C19 C20 1.388(7) . ?
C20 C21 1.379(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(7) . ?
C23 C24 1.384(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C26 C27 1.49(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.35(2) . ?
C27 C28 1.45(2) . ?
C28 C29 1.39(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.40(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.40(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.39(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C26A C27A 1.468(19) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.35(2) . ?
C27A C32A 1.487(19) . ?
C28A C29A 1.35(2) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.351(18) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.435(19) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.424(19) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C40 Cl1 1.59(3) . ?
C40 Cl2 1.64(3) . ?
C40 Cl3 1.91(3) . ?
C40 H40 1.0000 . ?
C40A Cl3A 1.51(3) . ?
C40A Cl1A 1.75(3) . ?
C40A Cl2A 1.87(3) . ?
C40A H40A 1.0000 . ?

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
C25 N1 C14 122.3(4) . . ?
C25 N1 H1 121(3) . . ?
C14 N1 H1 117(3) . . ?
O8 N2 O7 122.5(5) . . ?
O8 N2 C22 118.8(5) . . ?
O7 N2 C22 118.7(5) . . ?
C2 O1 C3 108.5(3) . . ?
C1 O2 C3 108.9(3) . . ?
C6 O4 C7 115.8(4) . . ?
C18 O5 C17 117.0(4) . . ?
C25 O10 C26A 122.3(5) . . ?
C25 O10 C26 107.7(6) . . ?
O2 C1 C17 105.9(3) . . ?
O2 C1 C6 110.1(4) . . ?
C17 C1 C6 108.8(4) . . ?
O2 C1 C2 104.5(3) . . ?
C17 C1 C2 115.7(4) . . ?
C6 C1 C2 111.7(4) . . ?
O1 C2 C14 107.8(4) . . ?
O1 C2 C1 104.2(3) . . ?
C14 C2 C1 114.3(4) . . ?
O1 C2 H2 110.1 . . ?
C14 C2 H2 110.1 . . ?
C1 C2 H2 110.1 . . ?
O2 C3 O1 104.3(3) . . ?
O2 C3 C4 110.5(4) . . ?
O1 C3 C4 111.2(4) . . ?
O2 C3 C5 108.5(4) . . ?
O1 C3 C5 107.8(4) . . ?
C4 C3 C5 114.1(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 125.0(5) . . ?
O3 C6 C1 124.7(4) . . ?
O4 C6 C1 110.2(4) . . ?
O4 C7 C8 108.9(4) . . ?
O4 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 C13 118.6(5) . . ?
C9 C8 C7 122.6(5) . . ?
C13 C8 C7 118.8(5) . . ?
C8 C9 C10 120.8(5) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 119.7(6) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 120.3(6) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
N1 C14 C15 109.2(4) . . ?
N1 C14 C2 110.4(4) . . ?
C15 C14 C2 111.5(3) . . ?
N1 C14 H14 108.5 . . ?
C15 C14 H14 108.5 . . ?
C2 C14 H14 108.5 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.7(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
O5 C17 C16 110.9(4) . . ?
O5 C17 C1 104.6(3) . . ?
C16 C17 C1 112.3(4) . . ?
O5 C17 H17 109.7 . . ?
C16 C17 H17 109.7 . . ?
C1 C17 H17 109.7 . . ?
O6 C18 O5 123.2(5) . . ?
O6 C18 C19 124.5(4) . . ?
O5 C18 C19 112.2(4) . . ?
C24 C19 C20 119.6(5) . . ?
C24 C19 C18 118.2(4) . . ?
C20 C19 C18 122.1(4) . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 117.5(5) . . ?
C20 C21 H21 121.3 . . ?
C22 C21 H21 121.3 . . ?
C23 C22 C21 123.1(5) . . ?
C23 C22 N2 118.4(5) . . ?
C21 C22 N2 118.5(5) . . ?
C22 C23 C24 118.1(5) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C23 C24 C19 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
O9 C25 N1 125.6(5) . . ?
O9 C25 O10 124.9(5) . . ?
N1 C25 O10 109.4(5) . . ?
C27 C26 O10 105.1(10) . . ?
C27 C26 H26A 110.7 . . ?
O10 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
O10 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
C32 C27 C28 117.9(14) . . ?
C32 C27 C26 123.6(14) . . ?
C28 C27 C26 118.1(14) . . ?
C29 C28 C27 120.2(14) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 118.1(15) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
C31 C30 C29 122.9(13) . . ?
C31 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C32 C31 C30 116.0(11) . . ?
C32 C31 H31 122.0 . . ?
C30 C31 H31 122.0 . . ?
C27 C32 C31 124.5(13) . . ?
C27 C32 H32 117.7 . . ?
C31 C32 H32 117.7 . . ?
O10 C26A C27A 107.1(9) . . ?
O10 C26A H26C 110.3 . . ?
C27A C26A H26C 110.3 . . ?
O10 C26A H26D 110.3 . . ?
C27A C26A H26D 110.3 . . ?
H26C C26A H26D 108.6 . . ?
C28A C27A C26A 127.1(14) . . ?
C28A C27A C32A 116.6(14) . . ?
C26A C27A C32A 116.3(13) . . ?
C27A C28A C29A 127.7(13) . . ?
C27A C28A H28A 116.2 . . ?
C29A C28A H28A 116.2 . . ?
C28A C29A C30A 117.1(11) . . ?
C28A C29A H29A 121.4 . . ?
C30A C29A H29A 121.4 . . ?
C29A C30A C31A 122.4(12) . . ?
C29A C30A H30A 118.8 . . ?
C31A C30A H30A 118.8 . . ?
C32A C31A C30A 119.1(12) . . ?
C32A C31A H31A 120.5 . . ?
C30A C31A H31A 120.5 . . ?
C31A C32A C27A 116.8(13) . . ?
C31A C32A H32A 121.6 . . ?
C27A C32A H32A 121.6 . . ?
Cl1 C40 Cl2 134(2) . . ?
Cl1 C40 Cl3 105.8(17) . . ?
Cl2 C40 Cl3 100.1(18) . . ?
Cl1 C40 H40 104.7 . . ?
Cl2 C40 H40 104.7 . . ?
Cl3 C40 H40 104.7 . . ?
Cl3A C40A Cl1A 104(2) . . ?
Cl3A C40A Cl2A 110.9(18) . . ?
Cl1A C40A Cl2A 115.2(17) . . ?
Cl3A C40A H40A 108.9 . . ?
Cl1A C40A H40A 108.9 . . ?
Cl2A C40A H40A 108.9 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.057

# Attachment '3950_web_deposit_cif_file_1_Dr.GabrieleKociok-Kohn_1295874936.cif'

data_H10sel2
_database_code_depnum_ccdc_archive 'CCDC 809599'
#TrackingRef '3950_web_deposit_cif_file_1_Dr.GabrieleKociok-Kohn_1295874936.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H13 N O5'
_chemical_formula_sum            'C7 H13 N O5'
_chemical_formula_weight         191.18
_chemical_absolute_configuration unk

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'
N N 0.0061 0.0033 '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           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   7.8655(2)
_cell_length_b                   8.6674(2)
_cell_length_c                   11.9470(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     814.47(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13563
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'
_diffrn_measurement_method       '296 2.0 degree images with \f and \w scans'
_diffrn_standards_number         0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15698
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.89
_diffrn_reflns_theta_max         27.45
_reflns_number_total             1854
_reflns_number_gt                1750
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_reduction        
;
DENZO-SCALEPACK Z. Otwinowski and W. Minor, "
Processing of X-ray Diffraction Data Collected in Oscillation Mode ",
Methods in Enzymology, Volume 276: Macromolecular Crystallography,
part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
;
SIR97- 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
;
_computing_structure_refinement  
;
SHELXL97 -Program for Crystal Structure Analysis (Release 97-2).
Sheldrick, G.M., Institut f\"ur Anorganische Chemie der Universit\"at,
Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
'WinGX publication routines, Farrugia,
L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;

_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^)+(0.0414P)^2^+0.1882P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(8)
_refine_ls_number_reflns         1854
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0727
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_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
N N 0.59303(15) 0.28219(13) 0.11162(11) 0.0172(2) Uani 1 1 d . . .
H1A H 0.588(2) 0.214(2) 0.1693(16) 0.029(5) Uiso 1 1 d . . .
H1B H 0.702(2) 0.3095(19) 0.1098(14) 0.020(4) Uiso 1 1 d . . .
H1C H 0.562(3) 0.240(2) 0.0500(19) 0.035(5) Uiso 1 1 d . . .
O1 O 0.30505(12) 0.26810(11) 0.25270(8) 0.0196(2) Uani 1 1 d . . .
H10 H 0.235(3) 0.192(3) 0.251(2) 0.053(7) Uiso 1 1 d . . .
O2 O 0.21156(12) 0.57353(11) 0.26034(8) 0.0184(2) Uani 1 1 d . . .
H20 H 0.123(3) 0.618(2) 0.2852(17) 0.035(5) Uiso 1 1 d . . .
O3 O -0.05018(12) 0.31516(11) 0.10586(9) 0.0198(2) Uani 1 1 d . . .
O4 O -0.11308(12) 0.50513(12) 0.22515(9) 0.0263(2) Uani 1 1 d . . .
O5 O 0.13263(13) 0.52954(11) -0.03624(8) 0.0204(2) Uani 1 1 d . . .
H50 H 0.178(4) 0.585(3) -0.089(2) 0.070(8) Uiso 1 1 d . . .
C1 C 0.48222(16) 0.41828(14) 0.13481(11) 0.0147(3) Uani 1 1 d . . .
H1 H 0.5218 0.4697 0.2050 0.018 Uiso 1 1 calc R . .
C2 C 0.30179(16) 0.35796(14) 0.15245(10) 0.0146(3) Uani 1 1 d . . .
H2 H 0.2700 0.2900 0.0881 0.018 Uiso 1 1 calc R . .
C3 C 0.17313(15) 0.49039(15) 0.16117(10) 0.0145(3) Uani 1 1 d . . .
C4 C -0.01234(16) 0.43136(14) 0.16531(11) 0.0156(3) Uani 1 1 d . . .
C5 C 0.18941(17) 0.60508(15) 0.06283(11) 0.0167(3) Uani 1 1 d . . .
H5 H 0.1132 0.6951 0.0777 0.020 Uiso 1 1 calc R . .
C6 C 0.37083(17) 0.66364(16) 0.05185(12) 0.0197(3) Uani 1 1 d . . .
H6A H 0.4008 0.7239 0.1194 0.024 Uiso 1 1 calc R . .
H6B H 0.3786 0.7333 -0.0136 0.024 Uiso 1 1 calc R . .
C7 C 0.49761(17) 0.53148(15) 0.03778(12) 0.0195(3) Uani 1 1 d . . .
H7A H 0.4753 0.4772 -0.0336 0.023 Uiso 1 1 calc R . .
H7B H 0.6146 0.5734 0.0350 0.023 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N 0.0137(5) 0.0177(5) 0.0202(6) -0.0007(5) 0.0002(5) 0.0007(4)
O1 0.0184(5) 0.0207(5) 0.0198(5) 0.0081(4) -0.0007(4) -0.0014(4)
O2 0.0163(4) 0.0215(5) 0.0173(5) -0.0064(4) -0.0017(4) 0.0015(4)
O3 0.0155(4) 0.0205(5) 0.0233(5) -0.0036(4) 0.0006(4) -0.0039(4)
O4 0.0175(5) 0.0270(5) 0.0343(6) -0.0066(4) 0.0070(4) 0.0008(4)
O5 0.0229(5) 0.0233(5) 0.0151(5) 0.0011(4) -0.0009(4) -0.0035(4)
C1 0.0126(6) 0.0146(5) 0.0170(6) -0.0002(5) 0.0006(4) 0.0008(5)
C2 0.0135(6) 0.0155(6) 0.0148(5) 0.0007(5) -0.0007(5) 0.0004(5)
C3 0.0134(6) 0.0164(6) 0.0137(6) -0.0016(5) -0.0006(5) 0.0000(5)
C4 0.0132(6) 0.0176(6) 0.0160(6) 0.0021(5) -0.0005(5) 0.0006(5)
C5 0.0165(6) 0.0154(6) 0.0182(6) 0.0009(5) -0.0016(5) 0.0006(5)
C6 0.0171(6) 0.0168(6) 0.0254(7) 0.0050(5) 0.0008(5) -0.0014(5)
C7 0.0153(6) 0.0223(6) 0.0209(7) 0.0050(5) 0.0024(5) -0.0012(5)

_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
N C1 1.4925(16) . ?
N H1A 0.91(2) . ?
N H1B 0.887(19) . ?
N H1C 0.86(2) . ?
O1 C2 1.4289(15) . ?
O1 H10 0.86(3) . ?
O2 C3 1.4192(15) . ?
O2 H20 0.85(2) . ?
O3 C4 1.2679(16) . ?
O4 C4 1.2441(16) . ?
O5 C5 1.4244(16) . ?
O5 H50 0.86(3) . ?
C1 C7 1.5234(17) . ?
C1 C2 1.5271(17) . ?
C1 H1 1.0000 . ?
C2 C3 1.5337(17) . ?
C2 H2 1.0000 . ?
C3 C5 1.5444(17) . ?
C3 C4 1.5467(17) . ?
C5 C6 1.5202(18) . ?
C5 H5 1.0000 . ?
C6 C7 1.5280(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

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
C1 N H1A 110.2(12) . . ?
C1 N H1B 110.9(11) . . ?
H1A N H1B 103.5(16) . . ?
C1 N H1C 109.3(13) . . ?
H1A N H1C 111.5(17) . . ?
H1B N H1C 111.4(17) . . ?
C2 O1 H10 113.1(16) . . ?
C3 O2 H20 110.4(14) . . ?
C5 O5 H50 102.5(18) . . ?
N C1 C7 108.75(10) . . ?
N C1 C2 107.32(10) . . ?
C7 C1 C2 113.54(10) . . ?
N C1 H1 109.0 . . ?
C7 C1 H1 109.0 . . ?
C2 C1 H1 109.0 . . ?
O1 C2 C1 106.60(10) . . ?
O1 C2 C3 111.27(10) . . ?
C1 C2 C3 111.49(10) . . ?
O1 C2 H2 109.1 . . ?
C1 C2 H2 109.1 . . ?
C3 C2 H2 109.1 . . ?
O2 C3 C2 107.23(10) . . ?
O2 C3 C5 106.89(10) . . ?
C2 C3 C5 112.04(10) . . ?
O2 C3 C4 110.01(10) . . ?
C2 C3 C4 112.15(10) . . ?
C5 C3 C4 108.38(10) . . ?
O4 C4 O3 125.50(12) . . ?
O4 C4 C3 116.69(11) . . ?
O3 C4 C3 117.79(11) . . ?
O5 C5 C6 112.09(11) . . ?
O5 C5 C3 108.08(10) . . ?
C6 C5 C3 111.00(10) . . ?
O5 C5 H5 108.5 . . ?
C6 C5 H5 108.5 . . ?
C3 C5 H5 108.5 . . ?
C5 C6 C7 111.83(11) . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C1 C7 C6 110.32(11) . . ?
C1 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C1 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.041