# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2012


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#                                CCDC 
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#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_922GuillotICMMO
_database_code_depnum_ccdc_archive 'CCDC 752280'

_database_code_CSD               'CCDC 752280'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C17 H14 Cl N O5'
_chemical_formula_sum            'C17 H14 Cl N O5'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      100(1)
_chemical_formula_weight         347.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 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 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 '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'
_symmetry_int_tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_chemical_absolute_configuration ad

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

_cell_length_a                   9.2365(4)
_cell_length_b                   9.7935(4)
_cell_length_c                   17.7681(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.569(3)
_cell_angle_gamma                90.00
_cell_volume                     1574.61(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    3312
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      21.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kapa X8 APEX II Bruker ICMMO FRANCE'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 120
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            37446
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         30.56
_reflns_number_total             9323
_reflns_number_gt                5216
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXLS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+1.5996P] 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    constr
_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   0.01(9)
_refine_ls_number_reflns         9323
_refine_ls_number_parameters     434
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1606
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
C1 C 0.4838(4) 0.2192(5) 0.9230(2) 0.0292(9) Uani 1 1 d . . .
C2 C 0.3610(5) 0.2946(5) 0.9244(2) 0.0304(9) Uani 1 1 d . . .
H2A H 0.3183 0.3469 0.8820 0.036 Uiso 1 1 calc R . .
C3 C 0.2992(5) 0.2928(5) 0.9903(3) 0.0307(9) Uani 1 1 d . . .
H3 H 0.2175 0.3471 0.9926 0.037 Uiso 1 1 calc R . .
C4 C 0.3594(4) 0.2104(4) 1.0520(2) 0.0232(8) Uani 1 1 d . . .
C5 C 0.4855(4) 0.1366(5) 1.0495(2) 0.0277(9) Uani 1 1 d . . .
H5 H 0.5286 0.0846 1.0919 0.033 Uiso 1 1 calc R . .
C6 C 0.5498(4) 0.1383(5) 0.9850(2) 0.0300(9) Uani 1 1 d . . .
H6A H 0.6340 0.0871 0.9833 0.036 Uiso 1 1 calc R . .
C7 C 0.2916(4) 0.1966(4) 1.1227(2) 0.0238(8) Uani 1 1 d . . .
H7 H 0.3257 0.1104 1.1483 0.029 Uiso 1 1 calc R . .
C8 C 0.3268(5) 0.3126(5) 1.1820(2) 0.0318(10) Uani 1 1 d . . .
H8A H 0.4230 0.2999 1.2150 0.038 Uiso 1 1 calc R . .
H8B H 0.3242 0.4008 1.1570 0.038 Uiso 1 1 calc R . .
C9 C 0.2057(5) 0.3004(5) 1.2265(2) 0.0306(10) Uani 1 1 d . . .
C10 C 0.1209(4) 0.1996(4) 1.1088(2) 0.0237(8) Uani 1 1 d . . .
H10 H 0.0830 0.2719 1.0719 0.028 Uiso 1 1 calc R . .
C11 C 0.0413(4) 0.0660(4) 1.0836(2) 0.0237(8) Uani 1 1 d . . .
H11 H 0.0770 -0.0057 1.1212 0.028 Uiso 1 1 calc R . .
C12 C 0.0705(4) 0.0257(4) 1.0062(2) 0.0240(8) Uani 1 1 d . . .
C13 C 0.1864(4) -0.0633(4) 1.0021(2) 0.0271(9) Uani 1 1 d . . .
H13 H 0.2356 -0.1068 1.0464 0.033 Uiso 1 1 calc R . .
C14 C 0.2296(5) -0.0879(5) 0.9326(3) 0.0309(9) Uani 1 1 d . . .
H14 H 0.3088 -0.1452 0.9301 0.037 Uiso 1 1 calc R . .
C15 C 0.1522(5) -0.0254(5) 0.8682(3) 0.0322(10) Uani 1 1 d . . .
C16 C 0.0306(5) 0.0595(5) 0.8689(2) 0.0301(9) Uani 1 1 d . . .
H16 H -0.0220 0.0980 0.8238 0.036 Uiso 1 1 calc R . .
C17 C -0.0087(5) 0.0843(5) 0.9388(2) 0.0290(9) Uani 1 1 d . . .
H17 H -0.0889 0.1406 0.9409 0.035 Uiso 1 1 calc R . .
N1 N 0.2011(5) -0.0459(5) 0.7944(2) 0.0404(10) Uani 1 1 d . . .
O1 O 0.1372(5) 0.0146(5) 0.7381(2) 0.0550(10) Uani 1 1 d . . .
O2 O 0.3066(4) -0.1219(5) 0.7954(2) 0.0606(12) Uani 1 1 d . . .
O3 O -0.1122(3) 0.0829(3) 1.07666(16) 0.0317(7) Uani 1 1 d . . .
H3A H -0.1322 0.0858 1.1196 0.048 Uiso 1 1 calc R . .
O4 O 0.0896(3) 0.2340(3) 1.18433(15) 0.0296(6) Uani 1 1 d . . .
O5 O 0.2034(4) 0.3425(4) 1.29003(18) 0.0417(8) Uani 1 1 d . . .
Cl1 Cl 0.56339(13) 0.22222(16) 0.84167(6) 0.0455(3) Uani 1 1 d . . .
C18 C 0.4818(5) 0.1564(6) 0.5692(3) 0.0398(11) Uani 1 1 d . . .
C19 C 0.4324(5) 0.2230(6) 0.5008(3) 0.0443(12) Uani 1 1 d . . .
H19 H 0.3469 0.2755 0.4934 0.053 Uiso 1 1 calc R . .
C20 C 0.5120(6) 0.2103(6) 0.4434(3) 0.0512(14) Uani 1 1 d . . .
H20 H 0.4806 0.2556 0.3970 0.061 Uiso 1 1 calc R . .
C21 C 0.6836(5) 0.0682(6) 0.5238(3) 0.0447(12) Uani 1 1 d . . .
H21 H 0.7701 0.0169 0.5322 0.054 Uiso 1 1 calc R . .
C22 C 0.6067(6) 0.0786(6) 0.5811(3) 0.0439(12) Uani 1 1 d . . .
H22 H 0.6386 0.0336 0.6276 0.053 Uiso 1 1 calc R . .
C23 C 0.6390(5) 0.1302(6) 0.4542(3) 0.0434(13) Uani 1 1 d . . .
C24 C 0.7775(5) 0.0811(6) 0.2721(3) 0.0409(12) Uani 1 1 d . . .
C25 C 0.6633(6) 0.0518(7) 0.3196(3) 0.0512(15) Uani 1 1 d . . .
H25A H 0.5735 0.1035 0.3012 0.061 Uiso 1 1 calc R . .
H25B H 0.6393 -0.0447 0.3187 0.061 Uiso 1 1 calc R . .
C26 C 0.7362(9) 0.0962(7) 0.3981(4) 0.0613(18) Uani 1 1 d . . .
H26 H 0.8040 0.0235 0.4207 0.074 Uiso 1 1 calc R . .
C27 C 0.8295(5) 0.2150(5) 0.3780(2) 0.0612(17) Uani 1 1 d . . .
H27 H 0.7650 0.2943 0.3640 0.073 Uiso 1 1 calc R . .
C28 C 0.9674(5) 0.2609(6) 0.4348(3) 0.069(2) Uani 1 1 d . . .
H28 H 1.0310 0.1809 0.4483 0.083 Uiso 1 1 calc R . .
C29 C 0.9271(5) 0.3132(6) 0.5069(3) 0.0440(13) Uani 1 1 d . . .
C30 C 0.9978(6) 0.2457(7) 0.5728(3) 0.0576(17) Uani 1 1 d . . .
H30 H 1.0701 0.1809 0.5700 0.069 Uiso 1 1 calc R . .
C31 C 0.9601(6) 0.2753(6) 0.6426(3) 0.0494(14) Uani 1 1 d . . .
H31 H 1.0055 0.2297 0.6870 0.059 Uiso 1 1 calc R . .
C32 C 0.8562(5) 0.3717(5) 0.6453(2) 0.0326(10) Uani 1 1 d . . .
C33 C 0.7878(6) 0.4429(5) 0.5812(3) 0.0361(10) Uani 1 1 d . . .
H33 H 0.7179 0.5098 0.5846 0.043 Uiso 1 1 calc R . .
C34 C 0.8257(6) 0.4126(6) 0.5124(3) 0.0431(12) Uani 1 1 d . . .
H34 H 0.7817 0.4605 0.4686 0.052 Uiso 1 1 calc R . .
N2 N 0.8112(5) 0.3996(4) 0.7185(2) 0.0389(9) Uani 1 1 d . . .
O6 O 0.8676(5) 0.3302(4) 0.7743(2) 0.0587(11) Uani 1 1 d . . .
O7 O 0.7217(4) 0.4894(4) 0.7217(2) 0.0506(10) Uani 1 1 d . . .
O8 O 1.0510(6) 0.3620(6) 0.4090(2) 0.106(2) Uani 1 1 d . . .
H8 H 1.0243 0.3708 0.3624 0.159 Uiso 1 1 calc R . .
O9 O 0.7836(4) 0.0367(4) 0.2093(2) 0.0518(10) Uani 1 1 d . . .
O10 O 0.8776(4) 0.1664(4) 0.30927(17) 0.0539(11) Uani 1 1 d . . .
Cl2 Cl 0.38126(19) 0.1682(3) 0.64206(10) 0.1016(9) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0259(18) 0.040(3) 0.0229(17) -0.0021(19) 0.0078(14) -0.012(2)
C2 0.028(2) 0.030(2) 0.033(2) 0.0069(18) 0.0066(17) -0.0012(19)
C3 0.031(2) 0.023(2) 0.037(2) 0.0047(18) 0.0072(18) 0.0033(18)
C4 0.0247(17) 0.021(2) 0.0252(17) -0.0024(16) 0.0078(14) -0.0046(17)
C5 0.0223(18) 0.034(2) 0.0257(19) 0.0020(17) 0.0027(15) -0.0016(19)
C6 0.027(2) 0.033(2) 0.030(2) -0.0052(18) 0.0067(16) -0.0038(19)
C7 0.0248(18) 0.024(2) 0.0246(17) 0.0013(15) 0.0092(14) -0.0069(16)
C8 0.031(2) 0.035(3) 0.033(2) -0.0115(19) 0.0123(17) -0.011(2)
C9 0.029(2) 0.036(3) 0.028(2) -0.0054(19) 0.0079(17) -0.0054(19)
C10 0.0226(17) 0.025(2) 0.0239(17) 0.0015(16) 0.0063(14) 0.0013(17)
C11 0.0198(18) 0.026(2) 0.0263(18) -0.0009(16) 0.0061(14) -0.0011(17)
C12 0.027(2) 0.018(2) 0.0268(19) -0.0016(15) 0.0055(16) -0.0053(17)
C13 0.027(2) 0.021(2) 0.032(2) 0.0027(16) 0.0044(17) 0.0015(17)
C14 0.027(2) 0.023(2) 0.043(2) -0.0051(19) 0.0085(18) -0.0036(18)
C15 0.031(2) 0.030(2) 0.038(2) -0.0116(19) 0.0138(18) -0.0040(19)
C16 0.032(2) 0.028(2) 0.030(2) 0.0003(18) 0.0069(17) 0.0000(19)
C17 0.027(2) 0.027(2) 0.033(2) 0.0010(18) 0.0044(16) 0.0009(18)
N1 0.046(2) 0.046(3) 0.034(2) -0.0100(19) 0.0201(19) -0.006(2)
O1 0.069(3) 0.062(3) 0.0363(19) -0.0008(18) 0.0172(18) 0.007(2)
O2 0.050(2) 0.083(3) 0.054(2) -0.018(2) 0.0245(18) 0.016(2)
O3 0.0248(14) 0.0415(18) 0.0297(14) -0.0012(14) 0.0080(11) -0.0036(14)
O4 0.0260(13) 0.0375(17) 0.0266(13) -0.0031(13) 0.0087(11) -0.0037(14)
O5 0.0398(18) 0.055(2) 0.0342(17) -0.0131(15) 0.0159(14) -0.0165(17)
Cl1 0.0457(6) 0.0636(9) 0.0321(5) -0.0029(6) 0.0196(5) -0.0072(6)
C18 0.035(2) 0.054(3) 0.032(2) -0.011(2) 0.0115(18) -0.005(2)
C19 0.035(2) 0.031(3) 0.065(3) -0.004(3) 0.005(2) 0.003(2)
C20 0.054(3) 0.053(4) 0.041(3) 0.011(3) -0.004(2) -0.015(3)
C21 0.033(2) 0.036(3) 0.068(3) -0.014(3) 0.016(2) 0.000(2)
C22 0.042(3) 0.042(3) 0.046(3) 0.013(2) 0.003(2) -0.006(2)
C23 0.040(3) 0.051(3) 0.044(3) -0.018(2) 0.021(2) -0.025(3)
C24 0.042(3) 0.049(3) 0.034(2) -0.010(2) 0.014(2) -0.011(2)
C25 0.045(3) 0.074(4) 0.040(3) -0.019(3) 0.022(2) -0.030(3)
C26 0.057(4) 0.096(5) 0.039(2) -0.027(3) 0.032(2) -0.033(5)
C27 0.058(3) 0.097(5) 0.038(2) -0.028(3) 0.030(2) -0.034(4)
C28 0.057(3) 0.104(6) 0.054(3) -0.045(4) 0.032(3) -0.044(4)
C29 0.033(2) 0.058(3) 0.046(3) -0.029(3) 0.019(2) -0.018(2)
C30 0.034(2) 0.081(4) 0.053(3) -0.037(3) -0.001(2) 0.019(3)
C31 0.045(3) 0.055(4) 0.043(3) -0.019(2) -0.004(2) 0.010(3)
C32 0.037(2) 0.033(3) 0.029(2) -0.0077(18) 0.0095(18) -0.004(2)
C33 0.046(3) 0.026(2) 0.039(2) -0.0058(19) 0.013(2) 0.000(2)
C34 0.056(3) 0.042(3) 0.034(2) -0.001(2) 0.014(2) -0.012(3)
N2 0.044(2) 0.032(2) 0.042(2) -0.0064(18) 0.0112(19) -0.001(2)
O6 0.091(3) 0.049(2) 0.0356(19) 0.0001(17) 0.0107(19) 0.009(2)
O7 0.053(2) 0.060(3) 0.043(2) -0.0145(18) 0.0194(17) 0.007(2)
O8 0.102(4) 0.182(6) 0.046(2) -0.050(3) 0.045(2) -0.100(4)
O9 0.051(2) 0.071(3) 0.0384(19) -0.0236(18) 0.0198(17) -0.024(2)
O10 0.0447(18) 0.091(3) 0.0313(16) -0.0292(18) 0.0206(14) -0.032(2)
Cl2 0.0640(9) 0.190(2) 0.0641(9) -0.0615(13) 0.0455(8) -0.0499(13)

_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
C1 C2 1.358(6) . ?
C1 C6 1.394(6) . ?
C1 Cl1 1.748(4) . ?
C2 C3 1.402(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(6) . ?
C4 C7 1.519(5) . ?
C5 C6 1.394(6) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.539(6) . ?
C7 C10 1.546(5) . ?
C7 H7 0.9800 . ?
C8 C9 1.499(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O5 1.205(5) . ?
C9 O4 1.346(5) . ?
C10 O4 1.468(4) . ?
C10 C11 1.524(6) . ?
C10 H10 0.9800 . ?
C11 O3 1.409(5) . ?
C11 C12 1.506(5) . ?
C11 H11 0.9800 . ?
C12 C13 1.394(6) . ?
C12 C17 1.395(6) . ?
C13 C14 1.392(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(6) . ?
C15 N1 1.483(5) . ?
C16 C17 1.384(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
N1 O1 1.210(5) . ?
N1 O2 1.224(6) . ?
O3 H3A 0.8200 . ?
C18 C22 1.363(7) . ?
C18 C19 1.374(7) . ?
C18 Cl2 1.742(5) . ?
C19 C20 1.377(7) . ?
C19 H19 0.9300 . ?
C20 C23 1.393(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.358(7) . ?
C21 C23 1.364(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C26 1.507(7) . ?
C24 O9 1.209(5) . ?
C24 O10 1.321(6) . ?
C24 C25 1.505(6) . ?
C25 C26 1.487(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.532(9) . ?
C26 H26 0.9800 . ?
C27 O10 1.460(5) . ?
C27 C28 1.526(7) . ?
C27 H27 0.9800 . ?
C28 O8 1.389(8) . ?
C28 C29 1.495(6) . ?
C28 H28 0.9800 . ?
C29 C34 1.367(8) . ?
C29 C30 1.388(8) . ?
C30 C31 1.385(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.354(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.375(7) . ?
C32 N2 1.469(6) . ?
C33 C34 1.371(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
N2 O7 1.216(5) . ?
N2 O6 1.229(6) . ?
O8 H8 0.8200 . ?

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
C2 C1 C6 122.0(4) . . ?
C2 C1 Cl1 119.8(3) . . ?
C6 C1 Cl1 118.2(3) . . ?
C1 C2 C3 119.3(4) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 C7 118.1(4) . . ?
C3 C4 C7 122.7(4) . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 117.7(4) . . ?
C5 C6 H6A 121.1 . . ?
C1 C6 H6A 121.1 . . ?
C4 C7 C8 115.8(3) . . ?
C4 C7 C10 116.2(3) . . ?
C8 C7 C10 99.4(3) . . ?
C4 C7 H7 108.3 . . ?
C8 C7 H7 108.3 . . ?
C10 C7 H7 108.3 . . ?
C9 C8 C7 103.0(3) . . ?
C9 C8 H8A 111.2 . . ?
C7 C8 H8A 111.2 . . ?
C9 C8 H8B 111.2 . . ?
C7 C8 H8B 111.2 . . ?
H8A C8 H8B 109.1 . . ?
O5 C9 O4 121.7(4) . . ?
O5 C9 C8 128.4(4) . . ?
O4 C9 C8 109.9(3) . . ?
O4 C10 C11 107.0(3) . . ?
O4 C10 C7 103.8(3) . . ?
C11 C10 C7 116.5(3) . . ?
O4 C10 H10 109.7 . . ?
C11 C10 H10 109.7 . . ?
C7 C10 H10 109.7 . . ?
O3 C11 C12 108.2(3) . . ?
O3 C11 C10 110.0(3) . . ?
C12 C11 C10 109.2(3) . . ?
O3 C11 H11 109.8 . . ?
C12 C11 H11 109.8 . . ?
C10 C11 H11 109.8 . . ?
C13 C12 C17 119.2(4) . . ?
C13 C12 C11 119.4(4) . . ?
C17 C12 C11 121.2(4) . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 118.0(4) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C14 C15 C16 123.1(4) . . ?
C14 C15 N1 118.6(4) . . ?
C16 C15 N1 118.3(4) . . ?
C17 C16 C15 117.8(4) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C16 C17 C12 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
O1 N1 O2 124.3(4) . . ?
O1 N1 C15 118.8(4) . . ?
O2 N1 C15 116.9(4) . . ?
C11 O3 H3A 109.5 . . ?
C9 O4 C10 109.8(3) . . ?
C22 C18 C19 121.6(4) . . ?
C22 C18 Cl2 118.8(4) . . ?
C19 C18 Cl2 119.6(4) . . ?
C18 C19 C20 118.7(5) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C19 C20 C23 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C23 C20 H20 119.7 . . ?
C22 C21 C23 122.6(5) . . ?
C22 C21 H21 118.7 . . ?
C23 C21 H21 118.7 . . ?
C21 C22 C18 118.6(5) . . ?
C21 C22 H22 120.7 . . ?
C18 C22 H22 120.7 . . ?
C21 C23 C20 117.9(4) . . ?
C21 C23 C26 112.9(6) . . ?
C20 C23 C26 129.1(6) . . ?
O9 C24 O10 122.2(4) . . ?
O9 C24 C25 128.0(5) . . ?
O10 C24 C25 109.8(4) . . ?
C26 C25 C24 103.5(4) . . ?
C26 C25 H25A 111.1 . . ?
C24 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.0 . . ?
C25 C26 C23 117.8(6) . . ?
C25 C26 C27 100.0(4) . . ?
C23 C26 C27 115.1(5) . . ?
C25 C26 H26 107.7 . . ?
C23 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
O10 C27 C28 107.2(3) . . ?
O10 C27 C26 103.1(3) . . ?
C28 C27 C26 120.2(5) . . ?
O10 C27 H27 108.6 . . ?
C28 C27 H27 108.6 . . ?
C26 C27 H27 108.6 . . ?
O8 C28 C29 106.8(4) . . ?
O8 C28 C27 115.9(4) . . ?
C29 C28 C27 110.5(4) . . ?
O8 C28 H28 107.8 . . ?
C29 C28 H28 107.8 . . ?
C27 C28 H28 107.8 . . ?
C34 C29 C30 119.5(4) . . ?
C34 C29 C28 126.6(5) . . ?
C30 C29 C28 113.8(5) . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 122.4(4) . . ?
C31 C32 N2 119.3(4) . . ?
C33 C32 N2 118.3(4) . . ?
C34 C33 C32 118.1(5) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
C29 C34 C33 121.2(5) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
O7 N2 O6 123.0(4) . . ?
O7 N2 C32 119.5(4) . . ?
O6 N2 C32 117.5(4) . . ?
C28 O8 H8 109.5 . . ?
C24 O10 C27 109.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.8(7) . . . . ?
Cl1 C1 C2 C3 -179.2(3) . . . . ?
C1 C2 C3 C4 -2.7(7) . . . . ?
C2 C3 C4 C5 3.8(6) . . . . ?
C2 C3 C4 C7 -175.8(4) . . . . ?
C3 C4 C5 C6 -3.0(6) . . . . ?
C7 C4 C5 C6 176.6(4) . . . . ?
C4 C5 C6 C1 1.1(6) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
Cl1 C1 C6 C5 -180.0(3) . . . . ?
C5 C4 C7 C8 100.1(5) . . . . ?
C3 C4 C7 C8 -80.3(5) . . . . ?
C5 C4 C7 C10 -143.7(4) . . . . ?
C3 C4 C7 C10 35.9(6) . . . . ?
C4 C7 C8 C9 159.4(4) . . . . ?
C10 C7 C8 C9 34.2(4) . . . . ?
C7 C8 C9 O5 159.0(5) . . . . ?
C7 C8 C9 O4 -22.0(5) . . . . ?
C4 C7 C10 O4 -160.4(3) . . . . ?
C8 C7 C10 O4 -35.4(4) . . . . ?
C4 C7 C10 C11 82.2(4) . . . . ?
C8 C7 C10 C11 -152.8(3) . . . . ?
O4 C10 C11 O3 61.6(4) . . . . ?
C7 C10 C11 O3 177.3(3) . . . . ?
O4 C10 C11 C12 -179.8(3) . . . . ?
C7 C10 C11 C12 -64.1(4) . . . . ?
O3 C11 C12 C13 -146.0(4) . . . . ?
C10 C11 C12 C13 94.2(4) . . . . ?
O3 C11 C12 C17 39.1(5) . . . . ?
C10 C11 C12 C17 -80.6(4) . . . . ?
C17 C12 C13 C14 3.9(6) . . . . ?
C11 C12 C13 C14 -171.0(4) . . . . ?
C12 C13 C14 C15 -1.9(6) . . . . ?
C13 C14 C15 C16 -1.2(6) . . . . ?
C13 C14 C15 N1 177.3(4) . . . . ?
C14 C15 C16 C17 2.3(7) . . . . ?
N1 C15 C16 C17 -176.3(4) . . . . ?
C15 C16 C17 C12 -0.2(6) . . . . ?
C13 C12 C17 C16 -2.8(6) . . . . ?
C11 C12 C17 C16 172.0(4) . . . . ?
C14 C15 N1 O1 -176.4(4) . . . . ?
C16 C15 N1 O1 2.2(7) . . . . ?
C14 C15 N1 O2 2.2(6) . . . . ?
C16 C15 N1 O2 -179.2(4) . . . . ?
O5 C9 O4 C10 177.8(4) . . . . ?
C8 C9 O4 C10 -1.3(5) . . . . ?
C11 C10 O4 C9 148.0(3) . . . . ?
C7 C10 O4 C9 24.1(4) . . . . ?
C22 C18 C19 C20 -0.1(8) . . . . ?
Cl2 C18 C19 C20 -178.8(4) . . . . ?
C18 C19 C20 C23 0.8(8) . . . . ?
C23 C21 C22 C18 -1.4(8) . . . . ?
C19 C18 C22 C21 0.4(8) . . . . ?
Cl2 C18 C22 C21 179.1(4) . . . . ?
C22 C21 C23 C20 2.0(8) . . . . ?
C22 C21 C23 C26 -176.1(5) . . . . ?
C19 C20 C23 C21 -1.7(7) . . . . ?
C19 C20 C23 C26 176.1(5) . . . . ?
O9 C24 C25 C26 162.6(7) . . . . ?
O10 C24 C25 C26 -17.3(7) . . . . ?
C24 C25 C26 C23 158.2(6) . . . . ?
C24 C25 C26 C27 32.7(7) . . . . ?
C21 C23 C26 C25 131.1(6) . . . . ?
C20 C23 C26 C25 -46.8(9) . . . . ?
C21 C23 C26 C27 -111.2(7) . . . . ?
C20 C23 C26 C27 70.9(8) . . . . ?
C25 C26 C27 O10 -37.4(6) . . . . ?
C23 C26 C27 O10 -164.7(6) . . . . ?
C25 C26 C27 C28 -156.5(5) . . . . ?
C23 C26 C27 C28 76.1(8) . . . . ?
O10 C27 C28 O8 58.0(7) . . . . ?
C26 C27 C28 O8 175.1(5) . . . . ?
O10 C27 C28 C29 179.6(5) . . . . ?
C26 C27 C28 C29 -63.3(7) . . . . ?
O8 C28 C29 C34 73.1(7) . . . . ?
C27 C28 C29 C34 -53.8(7) . . . . ?
O8 C28 C29 C30 -110.2(6) . . . . ?
C27 C28 C29 C30 122.9(6) . . . . ?
C34 C29 C30 C31 2.9(8) . . . . ?
C28 C29 C30 C31 -174.0(5) . . . . ?
C29 C30 C31 C32 -1.1(9) . . . . ?
C30 C31 C32 C33 -0.9(8) . . . . ?
C30 C31 C32 N2 177.4(5) . . . . ?
C31 C32 C33 C34 1.0(7) . . . . ?
N2 C32 C33 C34 -177.3(4) . . . . ?
C30 C29 C34 C33 -2.8(8) . . . . ?
C28 C29 C34 C33 173.7(5) . . . . ?
C32 C33 C34 C29 0.9(7) . . . . ?
C31 C32 N2 O7 177.5(5) . . . . ?
C33 C32 N2 O7 -4.1(7) . . . . ?
C31 C32 N2 O6 -2.2(7) . . . . ?
C33 C32 N2 O6 176.2(5) . . . . ?
O9 C24 O10 C27 172.6(6) . . . . ?
C25 C24 O10 C27 -7.6(6) . . . . ?
C28 C27 O10 C24 156.6(5) . . . . ?
C26 C27 O10 C24 28.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.072





data_1097GuillotICMMO
_database_code_depnum_ccdc_archive 'CCDC 796934'

_database_code_CSD               'CCDC 796934'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C17 H14 Cl N O4'
_chemical_formula_sum            'C17 H14 Cl N O4'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      100(1)
_chemical_formula_weight         331.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 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 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

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

_cell_length_a                   8.7119(13)
_cell_length_b                   12.7240(18)
_cell_length_c                   15.850(2)
_cell_angle_alpha                66.646(3)
_cell_angle_beta                 80.311(3)
_cell_angle_gamma                70.794(3)
_cell_volume                     1521.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    7808
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      33.53
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.9328
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25995
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         34.20
_reflns_number_total             11075
_reflns_number_gt                7614
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.5379P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11075
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_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
C1 C 0.79116(18) 0.41747(13) 0.28712(10) 0.0210(3) Uani 1 1 d . . .
C2 C 0.62682(19) 0.42830(14) 0.29860(10) 0.0236(3) Uani 1 1 d . . .
H2 H 0.5525 0.4972 0.2628 0.028 Uiso 1 1 calc R . .
C3 C 0.57414(18) 0.33475(14) 0.36443(10) 0.0225(3) Uani 1 1 d . . .
H3 H 0.4638 0.3408 0.3712 0.027 Uiso 1 1 calc R . .
C4 C 0.68306(17) 0.23175(12) 0.42063(9) 0.0178(2) Uani 1 1 d . . .
C5 C 0.84751(18) 0.22289(13) 0.40557(10) 0.0214(3) Uani 1 1 d . . .
H5 H 0.9224 0.1542 0.4411 0.026 Uiso 1 1 calc R . .
C6 C 0.90315(18) 0.31442(14) 0.33843(11) 0.0222(3) Uani 1 1 d . . .
H6 H 1.0140 0.3064 0.3282 0.027 Uiso 1 1 calc R . .
C7 C 0.61818(17) 0.13556(12) 0.49353(10) 0.0185(3) Uani 1 1 d . . .
H7 H 0.5534 0.1096 0.4649 0.022 Uiso 1 1 calc R . .
C8 C 0.7366(2) 0.02368(13) 0.56084(11) 0.0250(3) Uani 1 1 d . . .
H8A H 0.7589 -0.0487 0.5483 0.030 Uiso 1 1 calc R . .
H8B H 0.8363 0.0366 0.5685 0.030 Uiso 1 1 calc R . .
C9 C 0.6073(2) 0.03433(13) 0.63592(11) 0.0247(3) Uani 1 1 d . . .
C10 C 0.51938(17) 0.16256(12) 0.57866(9) 0.0181(3) Uani 1 1 d . . .
H10 H 0.5603 0.2173 0.5918 0.022 Uiso 1 1 calc R . .
C11 C 0.33423(18) 0.20266(13) 0.58441(9) 0.0192(3) Uani 1 1 d . . .
H11 H 0.2969 0.1887 0.6488 0.023 Uiso 1 1 calc R . .
C12 C 0.26944(16) 0.33477(12) 0.52782(9) 0.0167(2) Uani 1 1 d . . .
C13 C 0.16854(17) 0.37328(13) 0.45527(10) 0.0197(3) Uani 1 1 d . . .
H13 H 0.1325 0.3181 0.4454 0.024 Uiso 1 1 calc R . .
C14 C 0.12119(17) 0.49215(13) 0.39783(10) 0.0197(3) Uani 1 1 d . . .
H14 H 0.0546 0.5176 0.3492 0.024 Uiso 1 1 calc R . .
C15 C 0.17570(17) 0.57225(12) 0.41484(10) 0.0189(3) Uani 1 1 d . . .
C16 C 0.27050(17) 0.53864(13) 0.48842(10) 0.0195(3) Uani 1 1 d . . .
H16 H 0.3024 0.5948 0.4994 0.023 Uiso 1 1 calc R . .
C17 C 0.31622(17) 0.41944(13) 0.54496(10) 0.0186(3) Uani 1 1 d . . .
H17 H 0.3789 0.3951 0.5951 0.022 Uiso 1 1 calc R . .
N1 N 0.13193(15) 0.69752(11) 0.35243(9) 0.0224(2) Uani 1 1 d . . .
O1 O 0.57602(17) -0.03477(11) 0.70952(8) 0.0361(3) Uani 1 1 d . . .
O2 O 0.27574(15) 0.13410(10) 0.55234(7) 0.0255(2) Uani 1 1 d . . .
H2A H 0.2274 0.0931 0.5947 0.038 Uiso 1 1 calc R . .
O3 O 0.19024(15) 0.76668(10) 0.36273(9) 0.0318(3) Uani 1 1 d . . .
O4 O 0.03908(15) 0.72811(10) 0.29062(8) 0.0309(3) Uani 1 1 d . . .
Cl1 Cl 0.85869(5) 0.53506(4) 0.20700(3) 0.02738(9) Uani 1 1 d . . .
C18 C 0.25217(19) 0.47241(13) 0.10126(11) 0.0250(3) Uani 1 1 d . . .
C19 C 0.23976(19) 0.56976(14) 0.12317(11) 0.0247(3) Uani 1 1 d . . .
H19 H 0.2535 0.5595 0.1832 0.030 Uiso 1 1 calc R . .
C20 C 0.20675(19) 0.68278(14) 0.05511(11) 0.0240(3) Uani 1 1 d . . .
H20 H 0.1974 0.7484 0.0700 0.029 Uiso 1 1 calc R . .
C21 C 0.1875(2) 0.69968(13) -0.03475(11) 0.0247(3) Uani 1 1 d . . .
C22 C 0.1986(3) 0.60016(16) -0.05442(12) 0.0400(5) Uani 1 1 d . . .
H22 H 0.1837 0.6102 -0.1142 0.048 Uiso 1 1 calc R . .
C23 C 0.2313(3) 0.48625(15) 0.01282(13) 0.0394(5) Uani 1 1 d . . .
H23 H 0.2390 0.4205 -0.0015 0.047 Uiso 1 1 calc R . .
C24 C 0.15827(19) 0.82227(13) -0.10784(11) 0.0242(3) Uani 1 1 d . . .
H24 H 0.1613 0.8788 -0.0810 0.029 Uiso 1 1 calc R . .
C25 C 0.00579(19) 0.87616(13) -0.16734(10) 0.0214(3) Uani 1 1 d . . .
H25 H -0.0324 0.8131 -0.1698 0.026 Uiso 1 1 calc R . .
C26 C 0.1165(2) 0.91856(13) -0.25012(11) 0.0239(3) Uani 1 1 d . . .
C27 C 0.2683(2) 0.83959(16) -0.19816(13) 0.0329(4) Uani 1 1 d . . .
H27A H 0.3471 0.8810 -0.2031 0.040 Uiso 1 1 calc R . .
H27B H 0.3192 0.7669 -0.2109 0.040 Uiso 1 1 calc R . .
C28 C -0.13634(18) 0.97562(13) -0.14882(10) 0.0213(3) Uani 1 1 d . . .
H28 H -0.2089 1.0152 -0.2004 0.026 Uiso 1 1 calc R . .
C29 C -0.23047(18) 0.92325(12) -0.06125(10) 0.0198(3) Uani 1 1 d . . .
C30 C -0.18871(18) 0.91262(13) 0.02371(10) 0.0221(3) Uani 1 1 d . . .
H30 H -0.1037 0.9401 0.0264 0.027 Uiso 1 1 calc R . .
C31 C -0.27258(19) 0.86162(14) 0.10384(10) 0.0221(3) Uani 1 1 d . . .
H31 H -0.2456 0.8550 0.1604 0.027 Uiso 1 1 calc R . .
C32 C -0.39753(17) 0.82072(12) 0.09768(9) 0.0179(2) Uani 1 1 d . . .
C33 C -0.44031(18) 0.82897(13) 0.01471(10) 0.0212(3) Uani 1 1 d . . .
H33 H -0.5244 0.8004 0.0124 0.025 Uiso 1 1 calc R . .
C34 C -0.35566(19) 0.88060(14) -0.06484(10) 0.0233(3) Uani 1 1 d . . .
H34 H -0.3830 0.8867 -0.1212 0.028 Uiso 1 1 calc R . .
N2 N -0.49036(15) 0.76714(11) 0.18279(8) 0.0204(2) Uani 1 1 d . . .
O5 O 0.09045(14) 0.99632(10) -0.32470(8) 0.0260(2) Uani 1 1 d . . .
O6 O -0.07581(15) 1.06122(9) -0.13903(8) 0.0264(2) Uani 1 1 d . . .
H6A H -0.0739 1.1152 -0.1891 0.040 Uiso 1 1 calc R . .
O7 O -0.45685(17) 0.76971(13) 0.25320(8) 0.0374(3) Uani 1 1 d . . .
O8 O -0.58686(15) 0.72075(11) 0.17764(8) 0.0309(3) Uani 1 1 d . . .
Cl2 Cl 0.29294(5) 0.33007(4) 0.18640(3) 0.03356(10) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0226(7) 0.0255(7) 0.0175(6) -0.0099(5) 0.0021(5) -0.0093(5)
C2 0.0194(7) 0.0258(7) 0.0198(6) -0.0051(6) -0.0001(5) -0.0038(5)
C3 0.0148(6) 0.0277(7) 0.0202(6) -0.0067(6) 0.0007(5) -0.0035(5)
C4 0.0183(6) 0.0200(6) 0.0171(6) -0.0103(5) -0.0019(5) -0.0034(5)
C5 0.0184(7) 0.0229(6) 0.0243(7) -0.0122(6) -0.0037(5) -0.0021(5)
C6 0.0166(6) 0.0293(7) 0.0252(7) -0.0137(6) -0.0008(5) -0.0076(5)
C7 0.0206(7) 0.0178(6) 0.0186(6) -0.0081(5) -0.0036(5) -0.0042(5)
C8 0.0277(8) 0.0178(6) 0.0284(8) -0.0079(6) -0.0086(6) -0.0023(5)
C9 0.0344(8) 0.0201(6) 0.0213(7) -0.0035(5) -0.0113(6) -0.0100(6)
C10 0.0231(7) 0.0175(6) 0.0159(6) -0.0056(5) -0.0035(5) -0.0082(5)
C11 0.0242(7) 0.0223(6) 0.0154(6) -0.0065(5) 0.0002(5) -0.0130(5)
C12 0.0144(6) 0.0225(6) 0.0153(6) -0.0083(5) 0.0018(4) -0.0075(5)
C13 0.0173(6) 0.0254(6) 0.0201(6) -0.0092(5) -0.0010(5) -0.0098(5)
C14 0.0151(6) 0.0256(6) 0.0197(6) -0.0089(5) -0.0018(5) -0.0066(5)
C15 0.0147(6) 0.0203(6) 0.0204(6) -0.0080(5) 0.0003(5) -0.0036(5)
C16 0.0160(6) 0.0221(6) 0.0240(7) -0.0128(6) -0.0008(5) -0.0047(5)
C17 0.0167(6) 0.0229(6) 0.0187(6) -0.0099(5) -0.0012(5) -0.0059(5)
N1 0.0175(6) 0.0218(5) 0.0259(6) -0.0083(5) -0.0016(5) -0.0036(4)
O1 0.0486(8) 0.0302(6) 0.0240(6) 0.0027(5) -0.0104(5) -0.0157(6)
O2 0.0361(6) 0.0296(5) 0.0195(5) -0.0065(4) -0.0013(4) -0.0234(5)
O3 0.0324(6) 0.0216(5) 0.0433(7) -0.0109(5) -0.0108(5) -0.0067(5)
O4 0.0311(6) 0.0282(6) 0.0295(6) -0.0021(5) -0.0122(5) -0.0089(5)
Cl1 0.02783(19) 0.03189(19) 0.02427(18) -0.00796(15) 0.00136(14) -0.01510(15)
C18 0.0229(7) 0.0217(6) 0.0250(7) -0.0065(6) -0.0011(6) -0.0020(5)
C19 0.0229(7) 0.0279(7) 0.0237(7) -0.0094(6) -0.0037(6) -0.0064(6)
C20 0.0224(7) 0.0236(7) 0.0281(7) -0.0106(6) -0.0038(6) -0.0065(5)
C21 0.0263(8) 0.0219(6) 0.0243(7) -0.0081(6) -0.0031(6) -0.0043(6)
C22 0.0690(14) 0.0252(8) 0.0237(8) -0.0093(7) -0.0107(8) -0.0061(8)
C23 0.0665(14) 0.0212(7) 0.0291(9) -0.0116(7) -0.0072(8) -0.0053(8)
C24 0.0246(7) 0.0220(6) 0.0254(7) -0.0089(6) -0.0020(6) -0.0053(6)
C25 0.0262(7) 0.0212(6) 0.0188(6) -0.0066(5) 0.0013(5) -0.0115(5)
C26 0.0270(8) 0.0229(6) 0.0251(7) -0.0108(6) 0.0029(6) -0.0110(6)
C27 0.0241(8) 0.0324(8) 0.0346(9) -0.0074(7) 0.0028(6) -0.0063(6)
C28 0.0231(7) 0.0202(6) 0.0203(6) -0.0060(5) -0.0013(5) -0.0075(5)
C29 0.0204(7) 0.0184(6) 0.0198(6) -0.0075(5) 0.0001(5) -0.0043(5)
C30 0.0209(7) 0.0257(7) 0.0244(7) -0.0114(6) 0.0004(5) -0.0103(5)
C31 0.0232(7) 0.0280(7) 0.0210(6) -0.0129(6) -0.0002(5) -0.0103(6)
C32 0.0175(6) 0.0198(6) 0.0167(6) -0.0077(5) 0.0012(5) -0.0054(5)
C33 0.0222(7) 0.0257(7) 0.0190(6) -0.0082(6) -0.0018(5) -0.0104(5)
C34 0.0257(7) 0.0284(7) 0.0182(6) -0.0081(6) -0.0018(5) -0.0111(6)
N2 0.0236(6) 0.0199(5) 0.0193(6) -0.0088(5) -0.0058(5) -0.0041(5)
O5 0.0315(6) 0.0264(5) 0.0210(5) -0.0067(4) 0.0039(4) -0.0143(4)
O6 0.0359(6) 0.0195(5) 0.0243(5) -0.0053(4) -0.0010(5) -0.0120(4)
O7 0.0439(8) 0.0606(9) 0.0219(6) -0.0199(6) 0.0056(5) -0.0303(7)
O8 0.0309(6) 0.0411(7) 0.0261(6) -0.0101(5) 0.0001(5) -0.0208(5)
Cl2 0.0355(2) 0.02421(17) 0.0303(2) -0.00285(15) -0.00288(16) -0.00333(15)

_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
C1 C2 1.380(2) . ?
C1 C6 1.383(2) . ?
C1 Cl1 1.7375(15) . ?
C2 C3 1.389(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(2) . ?
C4 C7 1.506(2) . ?
C5 C6 1.392(2) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.559(2) . ?
C7 C10 1.569(2) . ?
C7 H7 0.9800 . ?
C8 C9 1.510(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O1 1.2024(19) . ?
C9 C10 1.520(2) . ?
C10 C11 1.522(2) . ?
C10 H10 0.9800 . ?
C11 O2 1.4178(17) . ?
C11 C12 1.516(2) . ?
C11 H11 0.9800 . ?
C12 C13 1.3947(19) . ?
C12 C17 1.3996(19) . ?
C13 C14 1.382(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(2) . ?
C15 N1 1.4635(19) . ?
C16 C17 1.381(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
N1 O3 1.2227(17) . ?
N1 O4 1.2340(17) . ?
O2 H2A 0.8200 . ?
C18 C23 1.378(2) . ?
C18 C19 1.381(2) . ?
C18 Cl2 1.7400(16) . ?
C19 C20 1.385(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(2) . ?
C21 C24 1.498(2) . ?
C22 C23 1.387(2) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.560(2) . ?
C24 C27 1.563(2) . ?
C24 H24 0.9800 . ?
C25 C26 1.516(2) . ?
C25 C28 1.537(2) . ?
C25 H25 0.9800 . ?
C26 O5 1.2013(19) . ?
C26 C27 1.507(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O6 1.4240(18) . ?
C28 C29 1.512(2) . ?
C28 H28 0.9800 . ?
C29 C34 1.386(2) . ?
C29 C30 1.397(2) . ?
C30 C31 1.384(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.383(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.382(2) . ?
C32 N2 1.4849(19) . ?
C33 C34 1.384(2) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
N2 O8 1.2039(17) . ?
N2 O7 1.2153(17) . ?
O6 H6A 0.8200 . ?

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
C2 C1 C6 121.04(14) . . ?
C2 C1 Cl1 119.55(12) . . ?
C6 C1 Cl1 119.41(12) . . ?
C1 C2 C3 118.97(14) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 121.55(14) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 117.77(13) . . ?
C5 C4 C7 123.03(13) . . ?
C3 C4 C7 119.19(13) . . ?
C4 C5 C6 121.52(14) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 119.04(14) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C4 C7 C8 119.92(12) . . ?
C4 C7 C10 118.16(11) . . ?
C8 C7 C10 88.93(11) . . ?
C4 C7 H7 109.4 . . ?
C8 C7 H7 109.4 . . ?
C10 C7 H7 109.4 . . ?
C9 C8 C7 87.03(11) . . ?
C9 C8 H8A 114.1 . . ?
C7 C8 H8A 114.1 . . ?
C9 C8 H8B 114.1 . . ?
C7 C8 H8B 114.1 . . ?
H8A C8 H8B 111.3 . . ?
O1 C9 C8 134.04(15) . . ?
O1 C9 C10 133.04(16) . . ?
C8 C9 C10 92.61(11) . . ?
C9 C10 C11 118.42(12) . . ?
C9 C10 C7 86.32(11) . . ?
C11 C10 C7 122.01(12) . . ?
C9 C10 H10 109.3 . . ?
C11 C10 H10 109.3 . . ?
C7 C10 H10 109.3 . . ?
O2 C11 C12 110.30(11) . . ?
O2 C11 C10 109.03(12) . . ?
C12 C11 C10 110.64(11) . . ?
O2 C11 H11 108.9 . . ?
C12 C11 H11 108.9 . . ?
C10 C11 H11 108.9 . . ?
C13 C12 C17 118.99(13) . . ?
C13 C12 C11 120.57(12) . . ?
C17 C12 C11 120.38(12) . . ?
C14 C13 C12 121.07(13) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 118.07(13) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C14 C15 C16 122.72(13) . . ?
C14 C15 N1 118.68(13) . . ?
C16 C15 N1 118.61(13) . . ?
C17 C16 C15 118.19(13) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C16 C17 C12 120.86(13) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
O3 N1 O4 122.92(13) . . ?
O3 N1 C15 118.96(13) . . ?
O4 N1 C15 118.11(12) . . ?
C11 O2 H2A 109.5 . . ?
C23 C18 C19 120.96(15) . . ?
C23 C18 Cl2 119.23(13) . . ?
C19 C18 Cl2 119.81(13) . . ?
C18 C19 C20 119.46(15) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 121.09(14) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 118.09(14) . . ?
C20 C21 C24 120.04(14) . . ?
C22 C21 C24 121.86(15) . . ?
C23 C22 C21 121.68(16) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C18 C23 C22 118.71(16) . . ?
C18 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C21 C24 C25 119.83(13) . . ?
C21 C24 C27 118.55(13) . . ?
C25 C24 C27 88.96(12) . . ?
C21 C24 H24 109.3 . . ?
C25 C24 H24 109.3 . . ?
C27 C24 H24 109.3 . . ?
C26 C25 C28 115.13(12) . . ?
C26 C25 C24 87.32(12) . . ?
C28 C25 C24 118.42(13) . . ?
C26 C25 H25 111.3 . . ?
C28 C25 H25 111.3 . . ?
C24 C25 H25 111.3 . . ?
O5 C26 C27 134.24(15) . . ?
O5 C26 C25 132.48(15) . . ?
C27 C26 C25 92.74(12) . . ?
C26 C27 C24 87.51(12) . . ?
C26 C27 H27A 114.1 . . ?
C24 C27 H27A 114.1 . . ?
C26 C27 H27B 114.1 . . ?
C24 C27 H27B 114.1 . . ?
H27A C27 H27B 111.2 . . ?
O6 C28 C29 108.76(12) . . ?
O6 C28 C25 109.90(12) . . ?
C29 C28 C25 110.10(11) . . ?
O6 C28 H28 109.4 . . ?
C29 C28 H28 109.4 . . ?
C25 C28 H28 109.4 . . ?
C34 C29 C30 119.50(13) . . ?
C34 C29 C28 119.49(13) . . ?
C30 C29 C28 120.95(13) . . ?
C31 C30 C29 120.62(14) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 118.35(14) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C33 C32 C31 122.25(13) . . ?
C33 C32 N2 118.61(12) . . ?
C31 C32 N2 119.14(12) . . ?
C32 C33 C34 118.70(13) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C33 C34 C29 120.57(14) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
O8 N2 O7 125.31(14) . . ?
O8 N2 C32 118.19(12) . . ?
O7 N2 C32 116.43(12) . . ?
C28 O6 H6A 109.5 . . ?

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
C6 C1 C2 C3 1.5(2) . . . . ?
Cl1 C1 C2 C3 -178.48(12) . . . . ?
C1 C2 C3 C4 1.7(2) . . . . ?
C2 C3 C4 C5 -3.2(2) . . . . ?
C2 C3 C4 C7 177.38(14) . . . . ?
C3 C4 C5 C6 1.6(2) . . . . ?
C7 C4 C5 C6 -179.00(13) . . . . ?
C2 C1 C6 C5 -3.0(2) . . . . ?
Cl1 C1 C6 C5 176.94(11) . . . . ?
C4 C5 C6 C1 1.4(2) . . . . ?
C5 C4 C7 C8 4.4(2) . . . . ?
C3 C4 C7 C8 -176.21(13) . . . . ?
C5 C4 C7 C10 110.89(15) . . . . ?
C3 C4 C7 C10 -69.73(17) . . . . ?
C4 C7 C8 C9 139.03(13) . . . . ?
C10 C7 C8 C9 16.76(11) . . . . ?
C7 C8 C9 O1 156.64(19) . . . . ?
C7 C8 C9 C10 -17.33(11) . . . . ?
O1 C9 C10 C11 -32.1(2) . . . . ?
C8 C9 C10 C11 141.92(13) . . . . ?
O1 C9 C10 C7 -156.84(18) . . . . ?
C8 C9 C10 C7 17.23(11) . . . . ?
C4 C7 C10 C9 -140.43(13) . . . . ?
C8 C7 C10 C9 -16.66(11) . . . . ?
C4 C7 C10 C11 98.09(15) . . . . ?
C8 C7 C10 C11 -138.14(13) . . . . ?
C9 C10 C11 O2 -62.36(16) . . . . ?
C7 C10 C11 O2 42.25(16) . . . . ?
C9 C10 C11 C12 176.16(12) . . . . ?
C7 C10 C11 C12 -79.23(15) . . . . ?
O2 C11 C12 C13 -0.59(18) . . . . ?
C10 C11 C12 C13 120.14(14) . . . . ?
O2 C11 C12 C17 -177.61(12) . . . . ?
C10 C11 C12 C17 -56.88(17) . . . . ?
C17 C12 C13 C14 3.2(2) . . . . ?
C11 C12 C13 C14 -173.86(13) . . . . ?
C12 C13 C14 C15 -0.5(2) . . . . ?
C13 C14 C15 C16 -2.2(2) . . . . ?
C13 C14 C15 N1 177.59(13) . . . . ?
C14 C15 C16 C17 2.2(2) . . . . ?
N1 C15 C16 C17 -177.64(13) . . . . ?
C15 C16 C17 C12 0.6(2) . . . . ?
C13 C12 C17 C16 -3.3(2) . . . . ?
C11 C12 C17 C16 173.82(13) . . . . ?
C14 C15 N1 O3 -174.24(14) . . . . ?
C16 C15 N1 O3 5.6(2) . . . . ?
C14 C15 N1 O4 4.7(2) . . . . ?
C16 C15 N1 O4 -175.48(14) . . . . ?
C23 C18 C19 C20 -0.4(3) . . . . ?
Cl2 C18 C19 C20 -179.78(12) . . . . ?
C18 C19 C20 C21 -0.6(2) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C19 C20 C21 C24 -177.62(15) . . . . ?
C20 C21 C22 C23 -1.3(3) . . . . ?
C24 C21 C22 C23 177.70(19) . . . . ?
C19 C18 C23 C22 0.5(3) . . . . ?
Cl2 C18 C23 C22 179.89(17) . . . . ?
C21 C22 C23 C18 0.4(3) . . . . ?
C20 C21 C24 C25 -124.61(16) . . . . ?
C22 C21 C24 C25 56.4(2) . . . . ?
C20 C21 C24 C27 128.63(17) . . . . ?
C22 C21 C24 C27 -50.4(2) . . . . ?
C21 C24 C25 C26 -136.49(14) . . . . ?
C27 C24 C25 C26 -13.75(12) . . . . ?
C21 C24 C25 C28 106.25(16) . . . . ?
C27 C24 C25 C28 -131.02(13) . . . . ?
C28 C25 C26 O5 -37.7(2) . . . . ?
C24 C25 C26 O5 -157.97(18) . . . . ?
C28 C25 C26 C27 134.58(14) . . . . ?
C24 C25 C26 C27 14.29(12) . . . . ?
O5 C26 C27 C24 157.77(19) . . . . ?
C25 C26 C27 C24 -14.26(12) . . . . ?
C21 C24 C27 C26 137.65(14) . . . . ?
C25 C24 C27 C26 13.83(12) . . . . ?
C26 C25 C28 O6 -56.30(17) . . . . ?
C24 C25 C28 O6 44.95(17) . . . . ?
C26 C25 C28 C29 -176.08(13) . . . . ?
C24 C25 C28 C29 -74.83(16) . . . . ?
O6 C28 C29 C34 152.17(13) . . . . ?
C25 C28 C29 C34 -87.36(17) . . . . ?
O6 C28 C29 C30 -30.54(18) . . . . ?
C25 C28 C29 C30 89.93(16) . . . . ?
C34 C29 C30 C31 -0.9(2) . . . . ?
C28 C29 C30 C31 -178.23(14) . . . . ?
C29 C30 C31 C32 0.5(2) . . . . ?
C30 C31 C32 C33 0.2(2) . . . . ?
C30 C31 C32 N2 -179.22(13) . . . . ?
C31 C32 C33 C34 -0.4(2) . . . . ?
N2 C32 C33 C34 178.99(13) . . . . ?
C32 C33 C34 C29 0.0(2) . . . . ?
C30 C29 C34 C33 0.7(2) . . . . ?
C28 C29 C34 C33 178.03(14) . . . . ?
C33 C32 N2 O8 8.3(2) . . . . ?
C31 C32 N2 O8 -172.33(14) . . . . ?
C33 C32 N2 O7 -174.70(14) . . . . ?
C31 C32 N2 O7 4.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.878
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.066