##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section B. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section B, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_GF-MeCN
_audit_creation_method     SHELXL-97
_database_code_depnum_ccdc_archive     'CCDC 924889'
_chemical_name_systematic     ?
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'C19 H20 Cl N O6'
_chemical_formula_weight     393.81
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P21'
_symmetry_space_group_name_Hall     'P 2yb'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     11.783(2)
_cell_length_b     8.5387(17)
_cell_length_c     19.297(4)
_cell_angle_alpha     90.00
_cell_angle_beta     96.03(3)
_cell_angle_gamma     90.00
_cell_volume     1930.8(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4495
_cell_measurement_theta_min     2.1225
_cell_measurement_theta_max     31.1538
_cell_measurement_temperature     110(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.33
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.22
_exptl_crystal_density_diffrn     1.355
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     824
_exptl_absorpt_coefficient_mu     0.233
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'R. H. Blessing, Acta Cryst. 1995 A51, 33-38'
_exptl_absorpt_correction_T_min     0.9271
_exptl_absorpt_correction_T_max     0.9506
_exptl_special_details     ?
_diffrn_ambient_temperature     110(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku Saturn 70 CCD area detector'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     27812
_diffrn_reflns_av_R_equivalents     0.0301
_diffrn_reflns_av_sigmaI/netI     0.0303
_diffrn_reflns_theta_min     1.74
_diffrn_reflns_theta_max     28.28
_diffrn_reflns_theta_full     28.28
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     25
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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.
;
_reflns_number_total     8585
_reflns_number_gt     8103
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0596
_refine_ls_R_factor_gt     0.0556
_refine_ls_wR_factor_gt     0.1450
_refine_ls_wR_factor_ref     0.1520
_refine_ls_goodness_of_fit_ref     1.121
_refine_ls_restrained_S_all     1.121
_refine_ls_number_reflns     8585
_refine_ls_number_parameters     497
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0812P)²+0.6600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.715
_refine_diff_density_min     -0.377
_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     0.05(5)
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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement     'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction     'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cl Cl1 0.17274(5) -0.38730(7) 0.57342(3) 0.0274(3) Uani d . 1 1 . .
    O O6 0.07655(16) 0.2852(2) 0.60335(10) 0.0283(5) Uani d . 1 1 . .
    O O5 -0.05399(16) -0.2508(2) 0.57137(10) 0.0280(5) Uani d . 1 1 . .
    O O2 0.41387(17) 0.0290(2) 0.48152(9) 0.0296(5) Uani d . 1 1 . .
    O O3 0.33767(15) -0.1177(2) 0.58766(9) 0.0252(4) Uani d . 1 1 . .
    O O4 0.33621(17) 0.2953(3) 0.61322(12) 0.0347(5) Uani d . 1 1 . .
    C C12 0.1396(2) -0.1917(3) 0.57868(13) 0.0231(5) Uani d . 1 1 . .
    C C10 0.0019(2) 0.0204(3) 0.58558(13) 0.0234(5) Uani d . 1 1 . .
    H H10 -0.0752 0.0537 0.5847 0.028 Uiso calc R 1 1 . .
    C C13 0.2248(2) -0.0810(3) 0.58558(13) 0.0226(5) Uani d . 1 1 . .
    C C9 0.0902(2) 0.1297(3) 0.59381(12) 0.0227(5) Uani d . 1 1 . .
    C C3 0.4750(2) 0.0562(3) 0.54332(13) 0.0260(6) Uani d . 1 1 . .
    C C5 0.4759(2) 0.0011(4) 0.67142(14) 0.0298(6) Uani d . 1 1 . .
    H H5 0.5173 -0.1005 0.6681 0.036 Uiso calc R 1 1 . .
    C C4 0.4027(2) 0.0244(3) 0.60253(13) 0.0251(6) Uani d . 1 1 . .
    C C2 0.5817(2) 0.1114(4) 0.55394(15) 0.0343(7) Uani d . 1 1 . .
    H H2 0.6232 0.1286 0.5150 0.041 Uiso calc R 1 1 . .
    C C11 0.0271(2) -0.1379(3) 0.57867(13) 0.0237(6) Uani d . 1 1 . .
    C C17 -0.0362(2) 0.3414(4) 0.61033(15) 0.0295(6) Uani d . 1 1 . .
    H H17A -0.0868 0.3141 0.5685 0.044 Uiso calc R 1 1 . .
    H H17B -0.0343 0.4554 0.6160 0.044 Uiso calc R 1 1 . .
    H H17C -0.0646 0.2930 0.6512 0.044 Uiso calc R 1 1 . .
    C C8 0.2038(2) 0.0785(3) 0.59394(12) 0.0245(6) Uani d . 1 1 . .
    C C6 0.5659(2) 0.1282(4) 0.68391(15) 0.0354(7) Uani d . 1 1 . .
    H H6A 0.5282 0.2291 0.6921 0.042 Uiso calc R 1 1 . .
    H H6B 0.6174 0.1025 0.7263 0.042 Uiso calc R 1 1 . .
    C C16 -0.1709(2) -0.2067(4) 0.57173(16) 0.0318(6) Uani d . 1 1 . .
    H H16A -0.1820 -0.1583 0.6166 0.048 Uiso calc R 1 1 . .
    H H16B -0.2193 -0.2999 0.5648 0.048 Uiso calc R 1 1 . .
    H H16C -0.1916 -0.1318 0.5341 0.048 Uiso calc R 1 1 . .
    C C7 0.3120(2) 0.1568(3) 0.60419(14) 0.0270(6) Uani d . 1 1 . .
    C C14 0.4039(3) -0.0134(5) 0.73274(15) 0.0412(8) Uani d . 1 1 . .
    H H14A 0.3682 0.0877 0.7408 0.062 Uiso calc R 1 1 . .
    H H14B 0.4530 -0.0444 0.7747 0.062 Uiso calc R 1 1 . .
    H H14C 0.3446 -0.0927 0.7220 0.062 Uiso calc R 1 1 . .
    O O1 0.7343(2) 0.1935(5) 0.63221(15) 0.0749(11) Uani d . 1 1 . .
    C C1 0.6354(3) 0.1454(4) 0.62303(17) 0.0411(8) Uani d . 1 1 . .
    C C15 0.4690(3) 0.0644(4) 0.41999(15) 0.0390(7) Uani d . 1 1 . .
    H H15A 0.4963 0.1729 0.4224 0.059 Uiso calc R 1 1 . .
    H H15B 0.4144 0.0510 0.3785 0.059 Uiso calc R 1 1 . .
    H H15C 0.5338 -0.0065 0.4174 0.059 Uiso calc R 1 1 . .
    Cl Cl2 0.33007(5) -0.34949(7) 0.92510(3) 0.0266(2) Uani d . 1 1 . .
    O O2A 0.09083(16) 0.0651(2) 1.02207(9) 0.0268(4) Uani d . 1 1 . .
    O O5A 0.55669(16) -0.2131(2) 0.92697(10) 0.0278(5) Uani d . 1 1 . .
    O O4A 0.16645(16) 0.3338(2) 0.89310(11) 0.0301(5) Uani d . 1 1 . .
    O O6A 0.42572(15) 0.3235(2) 0.89871(10) 0.0275(5) Uani d . 1 1 . .
    O O3A 0.16576(15) -0.0801(2) 0.91476(10) 0.0233(4) Uani d . 1 1 . .
    C C10A 0.5010(2) 0.0596(3) 0.91456(12) 0.0226(5) Uani d . 1 1 . .
    H H10A 0.5779 0.0932 0.9148 0.027 Uiso calc R 1 1 . .
    C C12A 0.3634(2) -0.1535(3) 0.92137(12) 0.0217(5) Uani d . 1 1 . .
    C C4A 0.1003(2) 0.0626(3) 0.90149(13) 0.0226(5) Uani d . 1 1 . .
    C C13A 0.2781(2) -0.0428(3) 0.91600(12) 0.0230(5) Uani d . 1 1 . .
    C C17A 0.5383(2) 0.3794(4) 0.88976(16) 0.0304(6) Uani d . 1 1 . .
    H H17D 0.5908 0.3506 0.9305 0.046 Uiso calc R 1 1 . .
    H H17E 0.5366 0.4936 0.8847 0.046 Uiso calc R 1 1 . .
    H H17F 0.5642 0.3321 0.8479 0.046 Uiso calc R 1 1 . .
    C C5A 0.0272(2) 0.0418(3) 0.83159(13) 0.0266(6) Uani d . 1 1 . .
    H H5A -0.0128 -0.0611 0.8336 0.032 Uiso calc R 1 1 . .
    C C9A 0.4130(2) 0.1685(3) 0.90752(13) 0.0232(5) Uani d . 1 1 . .
    C C16A 0.6738(2) -0.1686(4) 0.92828(16) 0.0320(6) Uani d . 1 1 . .
    H H16D 0.6859 -0.1166 0.8844 0.048 Uiso calc R 1 1 . .
    H H16E 0.7221 -0.2621 0.9341 0.048 Uiso calc R 1 1 . .
    H H16F 0.6937 -0.0966 0.9672 0.048 Uiso calc R 1 1 . .
    C C11A 0.4762(2) -0.1000(3) 0.92128(12) 0.0222(5) Uani d . 1 1 . .
    C C8A 0.2991(2) 0.1169(3) 0.90873(12) 0.0223(5) Uani d . 1 1 . .
    C C2A -0.0793(2) 0.1430(4) 0.95125(14) 0.0304(6) Uani d . 1 1 . .
    H H2A -0.1202 0.1581 0.9906 0.037 Uiso calc R 1 1 . .
    O O1A -0.2347(2) 0.2197(4) 0.87353(14) 0.0576(8) Uani d . 1 1 . .
    C C3A 0.0287(2) 0.0903(3) 0.96098(13) 0.0239(5) Uani d . 1 1 . .
    C C6A -0.0647(2) 0.1674(4) 0.82138(15) 0.0323(6) Uani d . 1 1 . .
    H H6AA -0.0282 0.2701 0.8150 0.039 Uiso calc R 1 1 . .
    H H6AB -0.1157 0.1441 0.7785 0.039 Uiso calc R 1 1 . .
    C C7A 0.1908(2) 0.1954(3) 0.90038(13) 0.0250(5) Uani d . 1 1 . .
    C C14A 0.0994(3) 0.0334(4) 0.77016(14) 0.0345(7) Uani d . 1 1 . .
    H H14D 0.0504 0.0066 0.7276 0.052 Uiso calc R 1 1 . .
    H H14E 0.1584 -0.0470 0.7794 0.052 Uiso calc R 1 1 . .
    H H14F 0.1356 0.1351 0.7642 0.052 Uiso calc R 1 1 . .
    C C15A 0.0374(3) 0.0976(4) 1.08422(14) 0.0357(7) Uani d . 1 1 . .
    H H15D 0.0085 0.2053 1.0825 0.054 Uiso calc R 1 1 . .
    H H15E 0.0935 0.0850 1.1251 0.054 Uiso calc R 1 1 . .
    H H15F -0.0260 0.0247 1.0874 0.054 Uiso calc R 1 1 . .
    C C1A -0.1351(2) 0.1777(4) 0.88225(16) 0.0361(7) Uani d . 1 1 . .
    C C19 0.1418(4) 0.5705(5) 0.75574(17) 0.0517(9) Uani d . 1 1 . .
    C C18 0.2531(3) 0.5048(6) 0.75057(15) 0.0522(10) Uani d . 1 1 . .
    H H18A 0.2490 0.4304 0.7117 0.078 Uiso calc R 1 1 . .
    H H18B 0.2793 0.4504 0.7940 0.078 Uiso calc R 1 1 . .
    H H18C 0.3067 0.5889 0.7425 0.078 Uiso calc R 1 1 . .
    N N1 0.0511(4) 0.6227(6) 0.75849(19) 0.0726(11) Uani d . 1 1 . .
    C C20 0.2377(5) -0.0165(9) 0.2543(2) 0.113(3) Uani d . 1 1 . .
    H H20A 0.2743 -0.0752 0.2191 0.169 Uiso calc R 1 1 . .
    H H20B 0.1546 -0.0245 0.2445 0.169 Uiso calc R 1 1 . .
    H H20C 0.2614 -0.0601 0.3006 0.169 Uiso calc R 1 1 . .
    C C21 0.2732(8) 0.1546(12) 0.2525(3) 0.158(5) Uani d . 1 1 . .
    N N2 0.3132(13) 0.2683(12) 0.2498(3) 0.281(7) Uani d . 1 1 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cl1 C12 . 1.721(3) ?
    O6 C9 . 1.352(3) ?
    O6 C17 . 1.432(3) ?
    O5 C11 . 1.354(3) ?
    O5 C16 . 1.429(3) ?
    O2 C3 . 1.347(3) ?
    O2 C15 . 1.444(3) ?
    O3 C13 . 1.363(3) ?
    O3 C4 . 1.448(3) ?
    O4 C7 . 1.225(4) ?
    C12 C13 . 1.376(4) ?
    C12 C11 . 1.402(4) ?
    C10 C11 . 1.394(4) ?
    C10 C9 . 1.394(4) ?
    C10 H10 . 0.9500 ?
    C13 C8 . 1.397(4) ?
    C9 C8 . 1.408(3) ?
    C3 C2 . 1.338(4) ?
    C3 C4 . 1.520(3) ?
    C5 C6 . 1.519(4) ?
    C5 C4 . 1.520(4) ?
    C5 C14 . 1.532(4) ?
    C5 H5 . 1.0000 ?
    C4 C7 . 1.559(4) ?
    C2 C1 . 1.444(4) ?
    C2 H2 . 0.9500 ?
    C17 H17A . 0.9800 ?
    C17 H17B . 0.9800 ?
    C17 H17C . 0.9800 ?
    C8 C7 . 1.434(4) ?
    C6 C1 . 1.508(4) ?
    C6 H6A . 0.9900 ?
    C6 H6B . 0.9900 ?
    C16 H16A . 0.9800 ?
    C16 H16B . 0.9800 ?
    C16 H16C . 0.9800 ?
    C14 H14A . 0.9800 ?
    C14 H14B . 0.9800 ?
    C14 H14C . 0.9800 ?
    O1 C1 . 1.231(4) ?
    C15 H15A . 0.9800 ?
    C15 H15B . 0.9800 ?
    C15 H15C . 0.9800 ?
    Cl2 C12A . 1.722(3) ?
    O2A C3A . 1.338(3) ?
    O2A C15A . 1.439(3) ?
    O5A C11A . 1.350(3) ?
    O5A C16A . 1.429(3) ?
    O4A C7A . 1.220(4) ?
    O6A C9A . 1.345(3) ?
    O6A C17A . 1.437(3) ?
    O3A C13A . 1.360(3) ?
    O3A C4A . 1.450(3) ?
    C10A C9A . 1.389(3) ?
    C10A C11A . 1.403(4) ?
    C10A H10A . 0.9500 ?
    C12A C13A . 1.376(4) ?
    C12A C11A . 1.405(3) ?
    C4A C3A . 1.513(3) ?
    C4A C5A . 1.533(4) ?
    C4A C7A . 1.558(4) ?
    C13A C8A . 1.395(4) ?
    C17A H17D . 0.9800 ?
    C17A H17E . 0.9800 ?
    C17A H17F . 0.9800 ?
    C5A C6A . 1.523(4) ?
    C5A C14A . 1.532(4) ?
    C5A H5A . 1.0000 ?
    C9A C8A . 1.415(3) ?
    C16A H16D . 0.9800 ?
    C16A H16E . 0.9800 ?
    C16A H16F . 0.9800 ?
    C8A C7A . 1.435(4) ?
    C2A C3A . 1.345(4) ?
    C2A C1A . 1.452(4) ?
    C2A H2A . 0.9500 ?
    O1A C1A . 1.221(4) ?
    C6A C1A . 1.510(4) ?
    C6A H6AA . 0.9900 ?
    C6A H6AB . 0.9900 ?
    C14A H14D . 0.9800 ?
    C14A H14E . 0.9800 ?
    C14A H14F . 0.9800 ?
    C15A H15D . 0.9800 ?
    C15A H15E . 0.9800 ?
    C15A H15F . 0.9800 ?
    C19 N1 . 1.164(5) ?
    C19 C18 . 1.439(5) ?
    C18 H18A . 0.9800 ?
    C18 H18B . 0.9800 ?
    C18 H18C . 0.9800 ?
    C20 C21 . 1.521(11) ?
    C20 H20A . 0.9800 ?
    C20 H20B . 0.9800 ?
    C20 H20C . 0.9800 ?
    C21 N2 . 1.082(9) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C9 O6 C17 . . 117.8(2) ?
    C11 O5 C16 . . 118.9(2) ?
    C3 O2 C15 . . 116.5(2) ?
    C13 O3 C4 . . 107.9(2) ?
    C13 C12 C11 . . 117.1(3) ?
    C13 C12 Cl1 . . 120.3(2) ?
    C11 C12 Cl1 . . 122.5(2) ?
    C11 C10 C9 . . 119.7(2) ?
    C11 C10 H10 . . 120.1 ?
    C9 C10 H10 . . 120.1 ?
    O3 C13 C12 . . 123.0(3) ?
    O3 C13 C8 . . 113.9(2) ?
    C12 C13 C8 . . 123.0(2) ?
    O6 C9 C10 . . 125.1(2) ?
    O6 C9 C8 . . 115.5(2) ?
    C10 C9 C8 . . 119.4(3) ?
    C2 C3 O2 . . 127.1(2) ?
    C2 C3 C4 . . 122.7(2) ?
    O2 C3 C4 . . 110.2(2) ?
    C6 C5 C4 . . 111.6(2) ?
    C6 C5 C14 . . 111.7(2) ?
    C4 C5 C14 . . 112.1(2) ?
    C6 C5 H5 . . 107.0 ?
    C4 C5 H5 . . 107.0 ?
    C14 C5 H5 . . 107.0 ?
    O3 C4 C3 . . 109.1(2) ?
    O3 C4 C5 . . 107.7(2) ?
    C3 C4 C5 . . 111.7(2) ?
    O3 C4 C7 . . 105.2(2) ?
    C3 C4 C7 . . 109.0(2) ?
    C5 C4 C7 . . 113.9(2) ?
    C3 C2 C1 . . 121.7(2) ?
    C3 C2 H2 . . 119.1 ?
    C1 C2 H2 . . 119.1 ?
    O5 C11 C10 . . 123.0(2) ?
    O5 C11 C12 . . 115.1(2) ?
    C10 C11 C12 . . 121.9(2) ?
    O6 C17 H17A . . 109.5 ?
    O6 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    O6 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 109.5 ?
    C13 C8 C9 . . 118.8(2) ?
    C13 C8 C7 . . 107.7(2) ?
    C9 C8 C7 . . 133.4(3) ?
    C1 C6 C5 . . 111.9(2) ?
    C1 C6 H6A . . 109.2 ?
    C5 C6 H6A . . 109.2 ?
    C1 C6 H6B . . 109.2 ?
    C5 C6 H6B . . 109.2 ?
    H6A C6 H6B . . 107.9 ?
    O5 C16 H16A . . 109.5 ?
    O5 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    O5 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
    O4 C7 C8 . . 131.3(3) ?
    O4 C7 C4 . . 123.6(2) ?
    C8 C7 C4 . . 105.1(2) ?
    C5 C14 H14A . . 109.5 ?
    C5 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C5 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    O1 C1 C2 . . 121.1(3) ?
    O1 C1 C6 . . 120.2(3) ?
    C2 C1 C6 . . 118.6(2) ?
    O2 C15 H15A . . 109.5 ?
    O2 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    O2 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    C3A O2A C15A . . 117.2(2) ?
    C11A O5A C16A . . 118.7(2) ?
    C9A O6A C17A . . 117.3(2) ?
    C13A O3A C4A . . 107.7(2) ?
    C9A C10A C11A . . 119.9(2) ?
    C9A C10A H10A . . 120.1 ?
    C11A C10A H10A . . 120.1 ?
    C13A C12A C11A . . 117.4(2) ?
    C13A C12A Cl2 . . 120.2(2) ?
    C11A C12A Cl2 . . 122.4(2) ?
    O3A C4A C3A . . 109.0(2) ?
    O3A C4A C5A . . 107.3(2) ?
    C3A C4A C5A . . 112.3(2) ?
    O3A C4A C7A . . 105.19(19) ?
    C3A C4A C7A . . 109.5(2) ?
    C5A C4A C7A . . 113.2(2) ?
    O3A C13A C12A . . 122.9(3) ?
    O3A C13A C8A . . 114.2(2) ?
    C12A C13A C8A . . 122.9(2) ?
    O6A C17A H17D . . 109.5 ?
    O6A C17A H17E . . 109.5 ?
    H17D C17A H17E . . 109.5 ?
    O6A C17A H17F . . 109.5 ?
    H17D C17A H17F . . 109.5 ?
    H17E C17A H17F . . 109.5 ?
    C6A C5A C14A . . 112.2(2) ?
    C6A C5A C4A . . 111.0(2) ?
    C14A C5A C4A . . 112.3(2) ?
    C6A C5A H5A . . 107.0 ?
    C14A C5A H5A . . 107.0 ?
    C4A C5A H5A . . 107.0 ?
    O6A C9A C10A . . 125.4(2) ?
    O6A C9A C8A . . 115.3(2) ?
    C10A C9A C8A . . 119.4(3) ?
    O5A C16A H16D . . 109.5 ?
    O5A C16A H16E . . 109.5 ?
    H16D C16A H16E . . 109.5 ?
    O5A C16A H16F . . 109.5 ?
    H16D C16A H16F . . 109.5 ?
    H16E C16A H16F . . 109.5 ?
    O5A C11A C10A . . 123.4(2) ?
    O5A C11A C12A . . 115.1(2) ?
    C10A C11A C12A . . 121.5(2) ?
    C13A C8A C9A . . 118.9(2) ?
    C13A C8A C7A . . 107.7(2) ?
    C9A C8A C7A . . 133.3(3) ?
    C3A C2A C1A . . 121.8(2) ?
    C3A C2A H2A . . 119.1 ?
    C1A C2A H2A . . 119.1 ?
    O2A C3A C2A . . 126.8(2) ?
    O2A C3A C4A . . 110.3(2) ?
    C2A C3A C4A . . 122.8(2) ?
    C1A C6A C5A . . 112.4(2) ?
    C1A C6A H6AA . . 109.1 ?
    C5A C6A H6AA . . 109.1 ?
    C1A C6A H6AB . . 109.1 ?
    C5A C6A H6AB . . 109.1 ?
    H6AA C6A H6AB . . 107.8 ?
    O4A C7A C8A . . 131.4(3) ?
    O4A C7A C4A . . 123.6(2) ?
    C8A C7A C4A . . 105.1(2) ?
    C5A C14A H14D . . 109.5 ?
    C5A C14A H14E . . 109.5 ?
    H14D C14A H14E . . 109.5 ?
    C5A C14A H14F . . 109.5 ?
    H14D C14A H14F . . 109.5 ?
    H14E C14A H14F . . 109.5 ?
    O2A C15A H15D . . 109.5 ?
    O2A C15A H15E . . 109.5 ?
    H15D C15A H15E . . 109.5 ?
    O2A C15A H15F . . 109.5 ?
    H15D C15A H15F . . 109.5 ?
    H15E C15A H15F . . 109.5 ?
    O1A C1A C2A . . 121.5(3) ?
    O1A C1A C6A . . 120.5(3) ?
    C2A C1A C6A . . 117.9(2) ?
    N1 C19 C18 . . 178.6(4) ?
    C19 C18 H18A . . 109.5 ?
    C19 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C19 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    C21 C20 H20A . . 109.5 ?
    C21 C20 H20B . . 109.5 ?
    H20A C20 H20B . . 109.5 ?
    C21 C20 H20C . . 109.5 ?
    H20A C20 H20C . . 109.5 ?
    H20B C20 H20C . . 109.5 ?
    N2 C21 C20 . . 169.8(16) ?
data_GF-NM
_audit_creation_method     SHELXL-97
_database_code_depnum_ccdc_archive     'CCDC 924890'
_chemical_name_systematic     ?
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'C18 H20 Cl N O8'
_chemical_formula_weight     413.80
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
_cell_length_a     8.5456(17)
_cell_length_b     11.740(2)
_cell_length_c     19.269(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1933.2(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5198
_cell_measurement_theta_min     2.0313
_cell_measurement_theta_max     31.0819
_cell_measurement_temperature     110(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.44
_exptl_crystal_size_mid     0.33
_exptl_crystal_size_min     0.22
_exptl_crystal_density_diffrn     1.422
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     864
_exptl_absorpt_coefficient_mu     0.244
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'R. H. Blessing, Acta Cryst. 1995 A51, 33-38'
_exptl_absorpt_correction_T_min     0.9004
_exptl_absorpt_correction_T_max     0.9484
_exptl_special_details     ?
_diffrn_ambient_temperature     110(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku Saturn 70 CCD area detector'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     15653
_diffrn_reflns_av_R_equivalents     0.0256
_diffrn_reflns_av_sigmaI/netI     0.0258
_diffrn_reflns_theta_min     2.03
_diffrn_reflns_theta_max     28.28
_diffrn_reflns_theta_full     28.28
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     25
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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.
;
_reflns_number_total     4791
_reflns_number_gt     4703
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0410
_refine_ls_R_factor_gt     0.0401
_refine_ls_wR_factor_gt     0.1090
_refine_ls_wR_factor_ref     0.1099
_refine_ls_goodness_of_fit_ref     1.142
_refine_ls_restrained_S_all     1.142
_refine_ls_number_reflns     4791
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0605P)²+0.3891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.279
_refine_diff_density_min     -0.330
_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     -0.02(6)
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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement     'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction     'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cl Cl1 0.10461(5) 0.09159(4) 0.07669(2) 0.02513(11) Uani d . 1 1 . .
    O O5 0.24075(15) 0.31871(11) 0.07482(8) 0.0256(3) Uani d . 1 1 . .
    O O4 0.78786(16) -0.06498(11) 0.11357(8) 0.0256(3) Uani d . 1 1 . .
    O O3 0.37426(15) -0.07102(10) 0.09214(7) 0.0207(3) Uani d . 1 1 . .
    O O6 0.77866(15) 0.19309(11) 0.09915(7) 0.0237(3) Uani d . 1 1 . .
    O O2 0.51498(17) -0.16627(11) -0.01456(7) 0.0256(3) Uani d . 1 1 . .
    C C12 0.3000(2) 0.12555(15) 0.08278(9) 0.0203(3) Uani d . 1 1 . .
    C C11 0.3537(2) 0.23895(14) 0.08133(9) 0.0202(3) Uani d . 1 1 . .
    C C10 0.5141(2) 0.26543(14) 0.08674(9) 0.0202(3) Uani d . 1 1 . .
    H H10 0.5477 0.3425 0.0856 0.024 Uiso calc R 1 1 . .
    C C8 0.57096(19) 0.06441(14) 0.09584(9) 0.0189(3) Uani d . 1 1 . .
    C C7 0.6497(2) -0.04254(15) 0.10602(9) 0.0197(3) Uani d . 1 1 . .
    C C13 0.4106(2) 0.04154(14) 0.08966(9) 0.0194(3) Uani d . 1 1 . .
    C C9 0.6231(2) 0.17802(14) 0.09384(9) 0.0192(3) Uani d . 1 1 . .
    C C16 0.2862(2) 0.43617(14) 0.06938(11) 0.0278(4) Uani d . 1 1 . .
    H H16A 0.3414 0.4591 0.1117 0.042 Uiso calc R 1 1 . .
    H H16B 0.1928 0.4836 0.0634 0.042 Uiso calc R 1 1 . .
    H H16C 0.3555 0.4459 0.0293 0.042 Uiso calc R 1 1 . .
    C C17 0.8349(2) 0.30797(15) 0.10406(11) 0.0242(4) Uani d . 1 1 . .
    H H17A 0.8043 0.3503 0.0624 0.036 Uiso calc R 1 1 . .
    H H17B 0.9492 0.3075 0.1081 0.036 Uiso calc R 1 1 . .
    H H17C 0.7895 0.3446 0.1451 0.036 Uiso calc R 1 1 . .
    C C4 0.5174(2) -0.13393(14) 0.10556(9) 0.0202(3) Uani d . 1 1 . .
    C C3 0.5468(2) -0.21592(15) 0.04676(10) 0.0225(4) Uani d . 1 1 . .
    C C5 0.4961(2) -0.19527(16) 0.17478(10) 0.0246(4) Uani d . 1 1 . .
    H H5 0.3955 -0.2386 0.1719 0.029 Uiso calc R 1 1 . .
    O O1 0.7042(3) -0.45623(15) 0.13399(10) 0.0563(6) Uani d . 1 1 . .
    C C2 0.6076(3) -0.31998(16) 0.05644(10) 0.0295(4) Uani d . 1 1 . .
    H H2 0.6238 -0.3681 0.0174 0.035 Uiso calc R 1 1 . .
    C C6 0.6264(3) -0.28207(16) 0.18613(11) 0.0297(4) Uani d . 1 1 . .
    H H6A 0.7256 -0.2410 0.1951 0.036 Uiso calc R 1 1 . .
    H H6B 0.6018 -0.3279 0.2279 0.036 Uiso calc R 1 1 . .
    C C15 0.5478(3) -0.23158(19) -0.07599(11) 0.0344(5) Uani d . 1 1 . .
    H H15A 0.6597 -0.2494 -0.0778 0.052 Uiso calc R 1 1 . .
    H H15B 0.5184 -0.1874 -0.1171 0.052 Uiso calc R 1 1 . .
    H H15C 0.4874 -0.3026 -0.0749 0.052 Uiso calc R 1 1 . .
    C C14 0.4816(3) -0.11285(19) 0.23569(10) 0.0328(5) Uani d . 1 1 . .
    H H14A 0.4574 -0.1556 0.2781 0.049 Uiso calc R 1 1 . .
    H H14B 0.3976 -0.0582 0.2264 0.049 Uiso calc R 1 1 . .
    H H14C 0.5806 -0.0719 0.2418 0.049 Uiso calc R 1 1 . .
    C C1 0.6492(3) -0.36114(17) 0.12535(12) 0.0334(5) Uani d . 1 1 . .
    N N1 0.0925(3) 0.60691(17) 0.24641(10) 0.0380(4) Uani d . 1 1 . .
    O O7 0.0178(3) 0.69429(16) 0.25471(10) 0.0544(5) Uani d . 1 1 . .
    C C18 0.0079(3) 0.4970(2) 0.24978(14) 0.0414(5) Uani d . 1 1 . .
    H H18A -0.0070 0.4752 0.2984 0.062 Uiso calc R 1 1 . .
    H H18B 0.0690 0.4382 0.2259 0.062 Uiso calc R 1 1 . .
    H H18C -0.0943 0.5049 0.2272 0.062 Uiso calc R 1 1 . .
    O O8 0.2333(3) 0.60421(19) 0.23539(12) 0.0596(5) Uani d . 1 1 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cl1 C12 . 1.7208(18) ?
    O5 C11 . 1.351(2) ?
    O5 C16 . 1.437(2) ?
    O4 C7 . 1.218(2) ?
    O3 C13 . 1.3584(19) ?
    O3 C4 . 1.452(2) ?
    O6 C9 . 1.345(2) ?
    O6 C17 . 1.435(2) ?
    O2 C3 . 1.345(2) ?
    O2 C15 . 1.438(2) ?
    C12 C13 . 1.372(2) ?
    C12 C11 . 1.408(2) ?
    C11 C10 . 1.409(2) ?
    C10 C9 . 1.393(2) ?
    C10 H10 . 0.9500 ?
    C8 C13 . 1.401(2) ?
    C8 C9 . 1.407(2) ?
    C8 C7 . 1.438(2) ?
    C7 C4 . 1.559(3) ?
    C16 H16A . 0.9800 ?
    C16 H16B . 0.9800 ?
    C16 H16C . 0.9800 ?
    C17 H17A . 0.9800 ?
    C17 H17B . 0.9800 ?
    C17 H17C . 0.9800 ?
    C4 C3 . 1.508(2) ?
    C4 C5 . 1.527(3) ?
    C3 C2 . 1.340(3) ?
    C5 C6 . 1.525(3) ?
    C5 C14 . 1.526(3) ?
    C5 H5 . 1.0000 ?
    O1 C1 . 1.223(3) ?
    C2 C1 . 1.457(3) ?
    C2 H2 . 0.9500 ?
    C6 C1 . 1.507(3) ?
    C6 H6A . 0.9900 ?
    C6 H6B . 0.9900 ?
    C15 H15A . 0.9800 ?
    C15 H15B . 0.9800 ?
    C15 H15C . 0.9800 ?
    C14 H14A . 0.9800 ?
    C14 H14B . 0.9800 ?
    C14 H14C . 0.9800 ?
    N1 O7 . 1.219(3) ?
    N1 O8 . 1.222(3) ?
    N1 C18 . 1.480(3) ?
    C18 H18A . 0.9800 ?
    C18 H18B . 0.9800 ?
    C18 H18C . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C11 O5 C16 . . 118.61(14) ?
    C13 O3 C4 . . 107.95(13) ?
    C9 O6 C17 . . 117.36(14) ?
    C3 O2 C15 . . 116.91(15) ?
    C13 C12 C11 . . 117.18(16) ?
    C13 C12 Cl1 . . 120.55(13) ?
    C11 C12 Cl1 . . 122.27(13) ?
    O5 C11 C12 . . 115.10(15) ?
    O5 C11 C10 . . 123.30(15) ?
    C12 C11 C10 . . 121.60(15) ?
    C9 C10 C11 . . 119.69(16) ?
    C9 C10 H10 . . 120.2 ?
    C11 C10 H10 . . 120.2 ?
    C13 C8 C9 . . 119.28(15) ?
    C13 C8 C7 . . 107.59(15) ?
    C9 C8 C7 . . 133.09(16) ?
    O4 C7 C8 . . 131.21(17) ?
    O4 C7 C4 . . 123.70(16) ?
    C8 C7 C4 . . 105.10(14) ?
    O3 C13 C12 . . 123.02(16) ?
    O3 C13 C8 . . 114.02(15) ?
    C12 C13 C8 . . 122.95(16) ?
    O6 C9 C10 . . 124.87(16) ?
    O6 C9 C8 . . 115.84(15) ?
    C10 C9 C8 . . 119.29(16) ?
    O5 C16 H16A . . 109.5 ?
    O5 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    O5 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
    O6 C17 H17A . . 109.5 ?
    O6 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    O6 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 109.5 ?
    O3 C4 C3 . . 109.35(14) ?
    O3 C4 C5 . . 107.14(15) ?
    C3 C4 C5 . . 112.04(14) ?
    O3 C4 C7 . . 105.20(13) ?
    C3 C4 C7 . . 108.83(15) ?
    C5 C4 C7 . . 113.98(15) ?
    C2 C3 O2 . . 126.55(17) ?
    C2 C3 C4 . . 122.80(17) ?
    O2 C3 C4 . . 110.46(15) ?
    C6 C5 C14 . . 111.86(16) ?
    C6 C5 C4 . . 110.68(16) ?
    C14 C5 C4 . . 112.49(15) ?
    C6 C5 H5 . . 107.2 ?
    C14 C5 H5 . . 107.2 ?
    C4 C5 H5 . . 107.2 ?
    C3 C2 C1 . . 121.58(18) ?
    C3 C2 H2 . . 119.2 ?
    C1 C2 H2 . . 119.2 ?
    C1 C6 C5 . . 113.23(17) ?
    C1 C6 H6A . . 108.9 ?
    C5 C6 H6A . . 108.9 ?
    C1 C6 H6B . . 108.9 ?
    C5 C6 H6B . . 108.9 ?
    H6A C6 H6B . . 107.7 ?
    O2 C15 H15A . . 109.5 ?
    O2 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    O2 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    C5 C14 H14A . . 109.5 ?
    C5 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C5 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    O1 C1 C2 . . 121.4(2) ?
    O1 C1 C6 . . 120.4(2) ?
    C2 C1 C6 . . 118.19(17) ?
    O7 N1 O8 . . 124.1(3) ?
    O7 N1 C18 . . 118.1(2) ?
    O8 N1 C18 . . 117.8(2) ?
    N1 C18 H18A . . 109.5 ?
    N1 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    N1 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
data_GF-NE2-1
_audit_creation_method     SHELXL-97
_database_code_depnum_ccdc_archive     'CCDC 924891'
_chemical_name_systematic     ?
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'C36 H39 Cl2 N O14'
_chemical_formula_weight     780.58
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
_cell_length_a     8.6852(17)
_cell_length_b     15.047(3)
_cell_length_c     27.605(6)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     3607.6(13)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9491
_cell_measurement_theta_min     2.0022
_cell_measurement_theta_max     31.0271
_cell_measurement_temperature     163(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.33
_exptl_crystal_size_mid     0.33
_exptl_crystal_size_min     0.22
_exptl_crystal_density_diffrn     1.437
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1632
_exptl_absorpt_coefficient_mu     0.252
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'R. H. Blessing, Acta Cryst. 1995 A51, 33-38'
_exptl_absorpt_correction_T_min     0.9216
_exptl_absorpt_correction_T_max     0.9467
_exptl_special_details     ?
_diffrn_ambient_temperature     163(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku Saturn 70 CCD area detector'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     15583
_diffrn_reflns_av_R_equivalents     0.0285
_diffrn_reflns_av_sigmaI/netI     0.0523
_diffrn_reflns_theta_min     1.48
_diffrn_reflns_theta_max     28.26
_diffrn_reflns_theta_full     28.26
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     20
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     36
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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.
;
_reflns_number_total     8492
_reflns_number_gt     7628
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0581
_refine_ls_R_factor_gt     0.0510
_refine_ls_wR_factor_gt     0.1078
_refine_ls_wR_factor_ref     0.1167
_refine_ls_goodness_of_fit_ref     1.089
_refine_ls_restrained_S_all     1.089
_refine_ls_number_reflns     8492
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0430P)²+0.9983P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.205
_refine_diff_density_min     -0.345
_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(5)
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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement     'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction     'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cl Cl2A 0.25466(7) 0.93344(5) 0.79617(2) 0.02999(14) Uani d . 1 1 . .
    O O6A 0.91789(19) 0.95750(13) 0.84193(7) 0.0298(4) Uani d . 1 1 . .
    O O4A 0.9341(2) 0.85951(14) 0.74378(7) 0.0329(4) Uani d . 1 1 . .
    O O2A 0.6258(2) 0.95824(13) 0.67598(7) 0.0304(4) Uani d . 1 1 . .
    O O3A 0.52424(19) 0.85135(12) 0.74298(6) 0.0254(4) Uani d . 1 1 . .
    O O5A 0.3861(2) 1.02654(13) 0.87787(7) 0.0310(4) Uani d . 1 1 . .
    C C10A 0.6554(3) 0.99334(18) 0.86334(10) 0.0275(5) Uani d . 1 1 . .
    H H10A 0.6866 1.0254 0.8913 0.033 Uiso calc R 1 1 . .
    C C12A 0.4471(3) 0.93905(19) 0.81133(9) 0.0269(5) Uani d . 1 1 . .
    C C8A 0.7160(3) 0.90503(17) 0.79335(9) 0.0247(5) Uani d . 1 1 . .
    C C13A 0.5581(3) 0.89865(17) 0.78322(9) 0.0237(5) Uani d . 1 1 . .
    C C11A 0.4983(3) 0.98695(18) 0.85148(10) 0.0267(5) Uani d . 1 1 . .
    C C9A 0.7641(3) 0.95289(17) 0.83424(9) 0.0253(5) Uani d . 1 1 . .
    O O1A 0.8484(2) 0.71295(15) 0.59465(8) 0.0429(5) Uani d . 1 1 . .
    C C14A 0.6835(4) 0.6777(2) 0.76273(11) 0.0377(7) Uani d . 1 1 . .
    H H14E 0.7837 0.6905 0.7774 0.057 Uiso calc R 1 1 . .
    H H14D 0.6733 0.6134 0.7577 0.057 Uiso calc R 1 1 . .
    H H14F 0.6013 0.6983 0.7843 0.057 Uiso calc R 1 1 . .
    C C2A 0.7342(3) 0.8368(2) 0.63125(10) 0.0313(6) Uani d . 1 1 . .
    H H2A 0.7348 0.8695 0.6018 0.038 Uiso calc R 1 1 . .
    C C3A 0.6765(3) 0.87440(19) 0.67148(10) 0.0273(5) Uani d . 1 1 . .
    C C1A 0.7960(3) 0.7466(2) 0.63186(11) 0.0317(6) Uani d . 1 1 . .
    C C7A 0.7968(3) 0.86436(18) 0.75331(9) 0.0255(5) Uani d . 1 1 . .
    C C17A 0.9707(3) 1.0122(2) 0.88150(10) 0.0338(6) Uani d . 1 1 . .
    H H17D 0.9358 1.0734 0.8766 0.051 Uiso calc R 1 1 . .
    H H17F 1.0834 1.0108 0.8828 0.051 Uiso calc R 1 1 . .
    H H17E 0.9287 0.9894 0.9120 0.051 Uiso calc R 1 1 . .
    C C5A 0.6711(3) 0.72549(18) 0.71399(10) 0.0281(5) Uani d . 1 1 . .
    H H5A 0.5716 0.7073 0.6987 0.034 Uiso calc R 1 1 . .
    C C4A 0.6685(3) 0.82677(18) 0.71964(9) 0.0244(5) Uani d . 1 1 . .
    C C16A 0.4312(3) 1.0837(2) 0.91734(10) 0.0335(6) Uani d . 1 1 . .
    H H16E 0.4934 1.0498 0.9405 0.050 Uiso calc R 1 1 . .
    H H16D 0.3390 1.1065 0.9336 0.050 Uiso calc R 1 1 . .
    H H16F 0.4917 1.1335 0.9047 0.050 Uiso calc R 1 1 . .
    C C15A 0.6373(4) 1.0143(2) 0.63369(11) 0.0387(7) Uani d . 1 1 . .
    H H15E 0.7458 1.0218 0.6249 0.058 Uiso calc R 1 1 . .
    H H15F 0.5919 1.0725 0.6408 0.058 Uiso calc R 1 1 . .
    H H15D 0.5819 0.9867 0.6067 0.058 Uiso calc R 1 1 . .
    C C6A 0.8011(3) 0.6985(2) 0.67950(10) 0.0331(6) Uani d . 1 1 . .
    H H6AA 0.9012 0.7106 0.6953 0.040 Uiso calc R 1 1 . .
    H H6AB 0.7947 0.6338 0.6734 0.040 Uiso calc R 1 1 . .
    Cl Cl1 1.30892(7) 0.55221(5) 0.98757(3) 0.03578(17) Uani d . 1 1 . .
    O O4 0.6228(2) 0.46365(13) 0.95249(7) 0.0323(4) Uani d . 1 1 . .
    O O5 1.1873(2) 0.68532(14) 1.05221(7) 0.0349(5) Uani d . 1 1 . .
    C C7 0.7606(3) 0.47843(17) 0.95503(9) 0.0262(5) Uani d . 1 1 . .
    O O3 1.03089(19) 0.46104(13) 0.94255(7) 0.0275(4) Uani d . 1 1 . .
    O O6 0.6493(2) 0.62105(14) 1.02196(8) 0.0332(4) Uani d . 1 1 . .
    O O2 0.9426(2) 0.31530(14) 0.98710(7) 0.0327(4) Uani d . 1 1 . .
    C C2 0.8043(3) 0.26401(19) 0.91760(10) 0.0296(6) Uani d . 1 1 . .
    H H2 0.7977 0.2056 0.9305 0.035 Uiso calc R 1 1 . .
    C C10 0.9148(3) 0.65794(19) 1.03977(10) 0.0285(5) Uani d . 1 1 . .
    H H10 0.8866 0.7021 1.0627 0.034 Uiso calc R 1 1 . .
    O O1 0.6744(3) 0.22285(15) 0.84724(9) 0.0469(6) Uani d . 1 1 . .
    C C12 1.1166(3) 0.57592(19) 0.99705(10) 0.0286(6) Uani d . 1 1 . .
    C C9 0.8019(3) 0.61001(18) 1.01572(10) 0.0273(5) Uani d . 1 1 . .
    C C13 1.0020(3) 0.52884(18) 0.97396(9) 0.0249(5) Uani d . 1 1 . .
    C C8 0.8456(3) 0.54368(18) 0.98230(10) 0.0270(5) Uani d . 1 1 . .
    C C11 1.0707(3) 0.64114(19) 1.03028(10) 0.0295(6) Uani d . 1 1 . .
    C C1 0.7369(3) 0.28192(19) 0.87093(10) 0.0321(6) Uani d . 1 1 . .
    C C6 0.7398(3) 0.37619(19) 0.85215(10) 0.0311(6) Uani d . 1 1 . .
    H H6A 0.6418 0.4057 0.8608 0.037 Uiso calc R 1 1 . .
    H H6B 0.7468 0.3748 0.8164 0.037 Uiso calc R 1 1 . .
    C C17 0.6005(3) 0.6832(2) 1.05876(11) 0.0358(7) Uani d . 1 1 . .
    H H17A 0.6406 0.6643 1.0903 0.054 Uiso calc R 1 1 . .
    H H17B 0.4878 0.6849 1.0599 0.054 Uiso calc R 1 1 . .
    H H17C 0.6400 0.7425 1.0510 0.054 Uiso calc R 1 1 . .
    C C3 0.8767(3) 0.32747(18) 0.94364(10) 0.0263(5) Uani d . 1 1 . .
    C C5 0.8733(3) 0.43124(19) 0.87197(10) 0.0279(5) Uani d . 1 1 . .
    H H6 0.9705 0.4059 0.8582 0.033 Uiso calc R 1 1 . .
    C C4 0.8834(3) 0.42301(18) 0.92743(9) 0.0257(5) Uani d . 1 1 . .
    C C14 0.8626(4) 0.5272(2) 0.85524(11) 0.0398(7) Uani d . 1 1 . .
    H H14A 0.8693 0.5295 0.8198 0.060 Uiso calc R 1 1 . .
    H H14B 0.9474 0.5615 0.8694 0.060 Uiso calc R 1 1 . .
    H H14C 0.7641 0.5525 0.8657 0.060 Uiso calc R 1 1 . .
    C C15 0.9402(4) 0.2258(2) 1.00673(11) 0.0404(7) Uani d . 1 1 . .
    H H15A 0.8333 0.2067 1.0112 0.061 Uiso calc R 1 1 . .
    H H15B 0.9936 0.2250 1.0380 0.061 Uiso calc R 1 1 . .
    H H15C 0.9920 0.1853 0.9842 0.061 Uiso calc R 1 1 . .
    C C16 1.1494(4) 0.7501(2) 1.08890(13) 0.0458(8) Uani d . 1 1 . .
    H H16A 1.0894 0.7983 1.0743 0.069 Uiso calc R 1 1 . .
    H H16B 1.2445 0.7743 1.1028 0.069 Uiso calc R 1 1 . .
    H H16C 1.0888 0.7217 1.1145 0.069 Uiso calc R 1 1 . .
    N N1 0.2014(3) 0.71881(17) 0.82048(10) 0.0400(6) Uani d . 1 1 . .
    O O8 0.3215(3) 0.73025(17) 0.84314(9) 0.0544(7) Uani d . 1 1 . .
    C C18 0.2089(3) 0.71292(19) 0.76654(10) 0.0332(6) Uani d . 1 1 . .
    H H18A 0.3097 0.7353 0.7550 0.040 Uiso calc R 1 1 . .
    H H18B 0.1269 0.7500 0.7520 0.040 Uiso calc R 1 1 . .
    O O7 0.0760(3) 0.71093(19) 0.83980(10) 0.0667(8) Uani d . 1 1 . .
    C C19 0.1886(5) 0.6183(2) 0.75147(13) 0.0556(10) Uani d . 1 1 . .
    H H19A 0.2697 0.5818 0.7661 0.083 Uiso calc R 1 1 . .
    H H19B 0.1950 0.6140 0.7161 0.083 Uiso calc R 1 1 . .
    H H19C 0.0877 0.5969 0.7623 0.083 Uiso calc R 1 1 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cl2A C12A . 1.725(3) ?
    O6A C9A . 1.355(3) ?
    O6A C17A . 1.442(3) ?
    O4A C7A . 1.223(3) ?
    O2A C3A . 1.342(3) ?
    O2A C15A . 1.444(3) ?
    O3A C13A . 1.352(3) ?
    O3A C4A . 1.457(3) ?
    O5A C11A . 1.355(3) ?
    O5A C16A . 1.442(3) ?
    C10A C9A . 1.381(4) ?
    C10A C11A . 1.406(3) ?
    C10A H10A . 0.9500 ?
    C12A C13A . 1.379(4) ?
    C12A C11A . 1.395(4) ?
    C8A C9A . 1.402(3) ?
    C8A C13A . 1.403(3) ?
    C8A C7A . 1.445(4) ?
    O1A C1A . 1.233(3) ?
    C14A C5A . 1.530(4) ?
    C14A H14E . 0.9800 ?
    C14A H14D . 0.9800 ?
    C14A H14F . 0.9800 ?
    C2A C3A . 1.344(4) ?
    C2A C1A . 1.459(4) ?
    C2A H2A . 0.9500 ?
    C3A C4A . 1.512(4) ?
    C1A C6A . 1.502(4) ?
    C7A C4A . 1.557(4) ?
    C17A H17D . 0.9800 ?
    C17A H17F . 0.9800 ?
    C17A H17E . 0.9800 ?
    C5A C6A . 1.532(4) ?
    C5A C4A . 1.532(4) ?
    C5A H5A . 1.0000 ?
    C16A H16E . 0.9800 ?
    C16A H16D . 0.9800 ?
    C16A H16F . 0.9800 ?
    C15A H15E . 0.9800 ?
    C15A H15F . 0.9800 ?
    C15A H15D . 0.9800 ?
    C6A H6AA . 0.9900 ?
    C6A H6AB . 0.9900 ?
    Cl1 C12 . 1.728(3) ?
    O4 C7 . 1.219(3) ?
    O5 C11 . 1.354(3) ?
    O5 C16 . 1.444(4) ?
    C7 C8 . 1.441(4) ?
    C7 C4 . 1.554(4) ?
    O3 C13 . 1.362(3) ?
    O3 C4 . 1.464(3) ?
    O6 C9 . 1.347(3) ?
    O6 C17 . 1.444(3) ?
    O2 C3 . 1.342(3) ?
    O2 C15 . 1.452(4) ?
    C2 C3 . 1.351(4) ?
    C2 C1 . 1.441(4) ?
    C2 H2 . 0.9500 ?
    C10 C9 . 1.387(4) ?
    C10 C11 . 1.402(4) ?
    C10 H10 . 0.9500 ?
    O1 C1 . 1.230(3) ?
    C12 C13 . 1.378(4) ?
    C12 C11 . 1.401(4) ?
    C9 C8 . 1.411(4) ?
    C13 C8 . 1.396(3) ?
    C1 C6 . 1.511(4) ?
    C6 C5 . 1.527(4) ?
    C6 H6A . 0.9900 ?
    C6 H6B . 0.9900 ?
    C17 H17A . 0.9800 ?
    C17 H17B . 0.9800 ?
    C17 H17C . 0.9800 ?
    C3 C4 . 1.507(4) ?
    C5 C14 . 1.519(4) ?
    C5 C4 . 1.539(4) ?
    C5 H6 . 1.0000 ?
    C14 H14A . 0.9800 ?
    C14 H14B . 0.9800 ?
    C14 H14C . 0.9800 ?
    C15 H15A . 0.9800 ?
    C15 H15B . 0.9800 ?
    C15 H15C . 0.9800 ?
    C16 H16A . 0.9800 ?
    C16 H16B . 0.9800 ?
    C16 H16C . 0.9800 ?
    N1 O7 . 1.218(4) ?
    N1 O8 . 1.228(4) ?
    N1 C18 . 1.493(4) ?
    C18 C19 . 1.494(4) ?
    C18 H18A . 0.9900 ?
    C18 H18B . 0.9900 ?
    C19 H19A . 0.9800 ?
    C19 H19B . 0.9800 ?
    C19 H19C . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C9A O6A C17A . . 117.5(2) ?
    C3A O2A C15A . . 116.9(2) ?
    C13A O3A C4A . . 108.06(19) ?
    C11A O5A C16A . . 118.2(2) ?
    C9A C10A C11A . . 119.8(3) ?
    C9A C10A H10A . . 120.1 ?
    C11A C10A H10A . . 120.1 ?
    C13A C12A C11A . . 116.9(2) ?
    C13A C12A Cl2A . . 121.3(2) ?
    C11A C12A Cl2A . . 121.8(2) ?
    C9A C8A C13A . . 119.1(2) ?
    C9A C8A C7A . . 133.5(2) ?
    C13A C8A C7A . . 107.1(2) ?
    O3A C13A C12A . . 122.9(2) ?
    O3A C13A C8A . . 114.3(2) ?
    C12A C13A C8A . . 122.7(2) ?
    O5A C11A C12A . . 115.2(2) ?
    O5A C11A C10A . . 122.9(2) ?
    C12A C11A C10A . . 122.0(2) ?
    O6A C9A C10A . . 124.1(2) ?
    O6A C9A C8A . . 116.5(2) ?
    C10A C9A C8A . . 119.4(2) ?
    C5A C14A H14E . . 109.5 ?
    C5A C14A H14D . . 109.5 ?
    H14E C14A H14D . . 109.5 ?
    C5A C14A H14F . . 109.5 ?
    H14E C14A H14F . . 109.5 ?
    H14D C14A H14F . . 109.5 ?
    C3A C2A C1A . . 121.3(3) ?
    C3A C2A H2A . . 119.3 ?
    C1A C2A H2A . . 119.3 ?
    O2A C3A C2A . . 126.5(3) ?
    O2A C3A C4A . . 110.4(2) ?
    C2A C3A C4A . . 123.0(3) ?
    O1A C1A C2A . . 120.6(3) ?
    O1A C1A C6A . . 121.4(3) ?
    C2A C1A C6A . . 118.0(2) ?
    O4A C7A C8A . . 131.6(3) ?
    O4A C7A C4A . . 123.2(2) ?
    C8A C7A C4A . . 105.2(2) ?
    O6A C17A H17D . . 109.5 ?
    O6A C17A H17F . . 109.5 ?
    H17D C17A H17F . . 109.5 ?
    O6A C17A H17E . . 109.5 ?
    H17D C17A H17E . . 109.5 ?
    H17F C17A H17E . . 109.5 ?
    C14A C5A C6A . . 111.7(2) ?
    C14A C5A C4A . . 112.3(2) ?
    C6A C5A C4A . . 109.7(2) ?
    C14A C5A H5A . . 107.6 ?
    C6A C5A H5A . . 107.6 ?
    C4A C5A H5A . . 107.6 ?
    O3A C4A C3A . . 107.9(2) ?
    O3A C4A C5A . . 108.1(2) ?
    C3A C4A C5A . . 112.4(2) ?
    O3A C4A C7A . . 105.0(2) ?
    C3A C4A C7A . . 108.7(2) ?
    C5A C4A C7A . . 114.3(2) ?
    O5A C16A H16E . . 109.5 ?
    O5A C16A H16D . . 109.5 ?
    H16E C16A H16D . . 109.5 ?
    O5A C16A H16F . . 109.5 ?
    H16E C16A H16F . . 109.5 ?
    H16D C16A H16F . . 109.5 ?
    O2A C15A H15E . . 109.5 ?
    O2A C15A H15F . . 109.5 ?
    H15E C15A H15F . . 109.5 ?
    O2A C15A H15D . . 109.5 ?
    H15E C15A H15D . . 109.5 ?
    H15F C15A H15D . . 109.5 ?
    C1A C6A C5A . . 113.2(2) ?
    C1A C6A H6AA . . 108.9 ?
    C5A C6A H6AA . . 108.9 ?
    C1A C6A H6AB . . 108.9 ?
    C5A C6A H6AB . . 108.9 ?
    H6AA C6A H6AB . . 107.7 ?
    C11 O5 C16 . . 118.4(2) ?
    O4 C7 C8 . . 131.1(3) ?
    O4 C7 C4 . . 123.2(2) ?
    C8 C7 C4 . . 105.7(2) ?
    C13 O3 C4 . . 108.25(19) ?
    C9 O6 C17 . . 117.3(2) ?
    C3 O2 C15 . . 117.0(2) ?
    C3 C2 C1 . . 122.2(3) ?
    C3 C2 H2 . . 118.9 ?
    C1 C2 H2 . . 118.9 ?
    C9 C10 C11 . . 120.0(3) ?
    C9 C10 H10 . . 120.0 ?
    C11 C10 H10 . . 120.0 ?
    C13 C12 C11 . . 117.2(2) ?
    C13 C12 Cl1 . . 121.5(2) ?
    C11 C12 Cl1 . . 121.2(2) ?
    O6 C9 C10 . . 124.8(2) ?
    O6 C9 C8 . . 115.8(2) ?
    C10 C9 C8 . . 119.4(2) ?
    O3 C13 C12 . . 123.1(2) ?
    O3 C13 C8 . . 113.8(2) ?
    C12 C13 C8 . . 123.0(2) ?
    C13 C8 C9 . . 118.8(2) ?
    C13 C8 C7 . . 107.7(2) ?
    C9 C8 C7 . . 133.3(2) ?
    O5 C11 C12 . . 115.1(2) ?
    O5 C11 C10 . . 123.4(3) ?
    C12 C11 C10 . . 121.5(2) ?
    O1 C1 C2 . . 121.3(3) ?
    O1 C1 C6 . . 120.2(3) ?
    C2 C1 C6 . . 118.4(2) ?
    C1 C6 C5 . . 113.5(2) ?
    C1 C6 H6A . . 108.9 ?
    C5 C6 H6A . . 108.9 ?
    C1 C6 H6B . . 108.9 ?
    C5 C6 H6B . . 108.9 ?
    H6A C6 H6B . . 107.7 ?
    O6 C17 H17A . . 109.5 ?
    O6 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    O6 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 109.5 ?
    O2 C3 C2 . . 125.3(3) ?
    O2 C3 C4 . . 112.3(2) ?
    C2 C3 C4 . . 122.3(2) ?
    C14 C5 C6 . . 111.1(2) ?
    C14 C5 C4 . . 112.5(2) ?
    C6 C5 C4 . . 110.9(2) ?
    C14 C5 H6 . . 107.4 ?
    C6 C5 H6 . . 107.4 ?
    C4 C5 H6 . . 107.4 ?
    O3 C4 C3 . . 108.8(2) ?
    O3 C4 C5 . . 107.6(2) ?
    C3 C4 C5 . . 111.7(2) ?
    O3 C4 C7 . . 104.5(2) ?
    C3 C4 C7 . . 109.9(2) ?
    C5 C4 C7 . . 113.9(2) ?
    C5 C14 H14A . . 109.5 ?
    C5 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C5 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    O2 C15 H15A . . 109.5 ?
    O2 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    O2 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    O5 C16 H16A . . 109.5 ?
    O5 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    O5 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
    O7 N1 O8 . . 123.3(3) ?
    O7 N1 C18 . . 118.0(3) ?
    O8 N1 C18 . . 118.6(3) ?
    N1 C18 C19 . . 109.2(3) ?
    N1 C18 H18A . . 109.8 ?
    C19 C18 H18A . . 109.8 ?
    N1 C18 H18B . . 109.8 ?
    C19 C18 H18B . . 109.8 ?
    H18A C18 H18B . . 108.3 ?
    C18 C19 H19A . . 109.5 ?
    C18 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    C18 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
data_GF-NE1-1
_audit_creation_method     SHELXL-97
_database_code_depnum_ccdc_archive     'CCDC 924892'
_chemical_name_systematic     ?
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'C19 H22 Cl N O8'
_chemical_formula_weight     427.83
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C2'
_symmetry_space_group_name_Hall     'C 2y'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z'
_cell_length_a     21.931(4)
_cell_length_b     8.6541(17)
_cell_length_c     11.797(2)
_cell_angle_alpha     90.00
_cell_angle_beta     117.57(3)
_cell_angle_gamma     90.00
_cell_volume     1984.7(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2981
_cell_measurement_theta_min     2.0952
_cell_measurement_theta_max     30.9807
_cell_measurement_temperature     110(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.44
_exptl_crystal_size_mid     0.44
_exptl_crystal_size_min     0.44
_exptl_crystal_density_diffrn     1.432
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     896
_exptl_absorpt_coefficient_mu     0.240
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'R. H. Blessing, Acta Cryst. 1995 A51, 33-38'
_exptl_absorpt_correction_T_min     0.9104
_exptl_absorpt_correction_T_max     0.9104
_exptl_special_details     ?
_diffrn_ambient_temperature     110(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku Saturn 70 CCD area detector'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7580
_diffrn_reflns_av_R_equivalents     0.0161
_diffrn_reflns_av_sigmaI/netI     0.0270
_diffrn_reflns_theta_min     1.95
_diffrn_reflns_theta_max     28.28
_diffrn_reflns_theta_full     28.28
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -29
_diffrn_reflns_limit_h_max     26
_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_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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.
;
_reflns_number_total     4634
_reflns_number_gt     4497
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0439
_refine_ls_R_factor_gt     0.0428
_refine_ls_wR_factor_gt     0.1182
_refine_ls_wR_factor_ref     0.1191
_refine_ls_goodness_of_fit_ref     1.087
_refine_ls_restrained_S_all     1.087
_refine_ls_number_reflns     4634
_refine_ls_number_parameters     222
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0696P)²+1.1066P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.427
_refine_diff_density_min     -0.332
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef     0.0027(6)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack     0.03(6)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement     'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction     'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cl Cl1 0.82785(2) -0.35650(6) 0.90574(4) 0.02756(12) Uani d . 1 1 . .
    O O8 0.85329(8) 0.32212(18) 0.77080(14) 0.0278(3) Uani d . 1 1 . .
    O O7 0.83918(8) -0.08887(17) 0.75312(13) 0.0246(3) Uani d . 1 1 . .
    O O6 0.72964(8) 0.05097(19) 0.57020(14) 0.0301(3) Uani d . 1 1 . .
    C C10 0.83478(10) 0.0471(2) 1.08388(18) 0.0229(4) Uani d . 1 1 . .
    H H10 0.8336 0.0799 1.1597 0.027 Uiso calc R 1 1 . .
    O O9 0.82446(8) -0.22128(17) 1.12859(14) 0.0282(3) Uani d . 1 1 . .
    C C9 0.84110(9) 0.1554(2) 1.00308(17) 0.0220(4) Uani d . 1 1 . .
    C C11 0.83018(10) -0.1099(2) 1.05369(18) 0.0218(4) Uani d . 1 1 . .
    C C13 0.83719(10) -0.0521(2) 0.86316(18) 0.0211(4) Uani d . 1 1 . .
    O O10 0.84719(8) 0.31013(16) 1.02326(13) 0.0241(3) Uani d . 1 1 . .
    C C7 0.84864(10) 0.1843(2) 0.78915(18) 0.0223(4) Uani d . 1 1 . .
    C C12 0.83167(10) -0.1632(2) 0.94278(19) 0.0221(4) Uani d . 1 1 . .
    C C4 0.84967(10) 0.0541(2) 0.69879(18) 0.0231(4) Uani d . 1 1 . .
    C C3 0.78913(11) 0.0771(2) 0.56805(19) 0.0253(4) Uani d . 1 1 . .
    C C5 0.91826(11) 0.0387(3) 0.69502(19) 0.0283(4) Uani d . 1 1 . .
    H H5 0.9181 -0.0642 0.6564 0.034 Uiso calc R 1 1 . .
    C C17 0.85378(12) 0.3655(3) 1.14331(18) 0.0280(4) Uani d . 1 1 . .
    H H17A 0.8928 0.3143 1.2136 0.042 Uiso calc R 1 1 . .
    H H17B 0.8115 0.3426 1.1490 0.042 Uiso calc R 1 1 . .
    H H17C 0.8615 0.4775 1.1491 0.042 Uiso calc R 1 1 . .
    C C8 0.84141(10) 0.1051(2) 0.89023(18) 0.0236(4) Uani d . 1 1 . .
    C C16 0.81688(13) -0.1753(3) 1.2390(2) 0.0334(5) Uani d . 1 1 . .
    H H16A 0.7766 -0.1081 1.2120 0.050 Uiso calc R 1 1 . .
    H H16B 0.8581 -0.1194 1.2989 0.050 Uiso calc R 1 1 . .
    H H16C 0.8108 -0.2674 1.2811 0.050 Uiso calc R 1 1 . .
    O O5 0.87189(12) 0.1927(3) 0.38399(19) 0.0582(6) Uani d . 1 1 . .
    C C2 0.79711(12) 0.1264(3) 0.46686(19) 0.0343(5) Uani d . 1 1 . .
    H H2 0.7575 0.1390 0.3865 0.041 Uiso calc R 1 1 . .
    C C14 0.98022(12) 0.0409(3) 0.8294(2) 0.0393(5) Uani d . 1 1 . .
    H H14A 0.9882 0.1467 0.8628 0.059 Uiso calc R 1 1 . .
    H H14B 1.0212 0.0035 0.8247 0.059 Uiso calc R 1 1 . .
    H H14C 0.9708 -0.0263 0.8863 0.059 Uiso calc R 1 1 . .
    C C6 0.92521(12) 0.1607(3) 0.6091(2) 0.0333(5) Uani d . 1 1 . .
    H H6A 0.9293 0.2637 0.6484 0.040 Uiso calc R 1 1 . .
    H H6B 0.9678 0.1413 0.6020 0.040 Uiso calc R 1 1 . .
    C C15 0.66728(11) 0.0811(3) 0.4539(2) 0.0353(5) Uani d . 1 1 . .
    H H15A 0.6623 0.0042 0.3892 0.053 Uiso calc R 1 1 . .
    H H15B 0.6695 0.1847 0.4225 0.053 Uiso calc R 1 1 . .
    H H15C 0.6277 0.0748 0.4711 0.053 Uiso calc R 1 1 . .
    C C1 0.86483(14) 0.1610(3) 0.4775(2) 0.0381(5) Uani d . 1 1 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cl1 C12 . 1.721(2) ?
    O8 C7 . 1.225(2) ?
    O7 C13 . 1.357(2) ?
    O7 C4 . 1.460(2) ?
    O6 C3 . 1.336(3) ?
    O6 C15 . 1.443(3) ?
    C10 C9 . 1.389(3) ?
    C10 C11 . 1.397(3) ?
    C10 H10 . 0.9500 ?
    O9 C11 . 1.352(2) ?
    O9 C16 . 1.443(3) ?
    C9 O10 . 1.356(2) ?
    C9 C8 . 1.404(2) ?
    C11 C12 . 1.402(3) ?
    C13 C12 . 1.389(3) ?
    C13 C8 . 1.390(3) ?
    O10 C17 . 1.438(2) ?
    C7 C8 . 1.446(3) ?
    C7 C4 . 1.558(3) ?
    C4 C3 . 1.512(3) ?
    C4 C5 . 1.531(3) ?
    C3 C2 . 1.353(3) ?
    C5 C6 . 1.519(3) ?
    C5 C14 . 1.538(3) ?
    C5 H5 . 1.0000 ?
    C17 H17A . 0.9800 ?
    C17 H17B . 0.9800 ?
    C17 H17C . 0.9800 ?
    C16 H16A . 0.9800 ?
    C16 H16B . 0.9800 ?
    C16 H16C . 0.9800 ?
    O5 C1 . 1.214(3) ?
    C2 C1 . 1.462(3) ?
    C2 H2 . 0.9500 ?
    C14 H14A . 0.9800 ?
    C14 H14B . 0.9800 ?
    C14 H14C . 0.9800 ?
    C6 C1 . 1.503(3) ?
    C6 H6A . 0.9900 ?
    C6 H6B . 0.9900 ?
    C15 H15A . 0.9800 ?
    C15 H15B . 0.9800 ?
    C15 H15C . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C13 O7 C4 . . 107.60(15) ?
    C3 O6 C15 . . 117.10(18) ?
    C9 C10 C11 . . 119.99(17) ?
    C9 C10 H10 . . 120.0 ?
    C11 C10 H10 . . 120.0 ?
    C11 O9 C16 . . 118.55(17) ?
    O10 C9 C10 . . 125.37(17) ?
    O10 C9 C8 . . 115.43(17) ?
    C10 C9 C8 . . 119.20(19) ?
    O9 C11 C10 . . 122.99(18) ?
    O9 C11 C12 . . 115.13(18) ?
    C10 C11 C12 . . 121.88(17) ?
    O7 C13 C12 . . 122.41(18) ?
    O7 C13 C8 . . 114.92(16) ?
    C12 C13 C8 . . 122.68(18) ?
    C9 O10 C17 . . 117.33(15) ?
    O8 C7 C8 . . 131.05(18) ?
    O8 C7 C4 . . 123.67(17) ?
    C8 C7 C4 . . 105.28(16) ?
    C13 C12 C11 . . 116.76(18) ?
    C13 C12 Cl1 . . 120.73(15) ?
    C11 C12 Cl1 . . 122.51(15) ?
    O7 C4 C3 . . 108.48(16) ?
    O7 C4 C5 . . 107.19(16) ?
    C3 C4 C5 . . 113.12(16) ?
    O7 C4 C7 . . 104.90(14) ?
    C3 C4 C7 . . 108.59(16) ?
    C5 C4 C7 . . 114.10(16) ?
    O6 C3 C2 . . 126.60(19) ?
    O6 C3 C4 . . 111.27(17) ?
    C2 C3 C4 . . 122.03(19) ?
    C6 C5 C4 . . 111.24(18) ?
    C6 C5 C14 . . 111.46(19) ?
    C4 C5 C14 . . 112.34(17) ?
    C6 C5 H5 . . 107.2 ?
    C4 C5 H5 . . 107.2 ?
    C14 C5 H5 . . 107.2 ?
    O10 C17 H17A . . 109.5 ?
    O10 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    O10 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 109.5 ?
    C13 C8 C9 . . 119.48(18) ?
    C13 C8 C7 . . 107.16(17) ?
    C9 C8 C7 . . 133.30(19) ?
    O9 C16 H16A . . 109.5 ?
    O9 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    O9 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
    C3 C2 C1 . . 121.98(19) ?
    C3 C2 H2 . . 119.0 ?
    C1 C2 H2 . . 119.0 ?
    C5 C14 H14A . . 109.5 ?
    C5 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C5 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    C1 C6 C5 . . 112.19(18) ?
    C1 C6 H6A . . 109.2 ?
    C5 C6 H6A . . 109.2 ?
    C1 C6 H6B . . 109.2 ?
    C5 C6 H6B . . 109.2 ?
    H6A C6 H6B . . 107.9 ?
    O6 C15 H15A . . 109.5 ?
    O6 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    O6 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    O5 C1 C2 . . 121.3(2) ?
    O5 C1 C6 . . 121.1(2) ?
    C2 C1 C6 . . 117.56(18) ?
data_publication_text
_journal_date_recd_electronic     2013-04-15
_journal_date_accepted     2013-09-28
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2014
_journal_volume     70
_journal_issue      1
_journal_page_first     54
_journal_page_last     62
_journal_paper_category     FA
_journal_paper_doi     10.1107/S2052519213026717
_journal_coeditor_code     ZB5031
_publ_contact_author_name     'Srinivasulu Aitipamula'
_publ_contact_author_address
;
'Institute of Chemical and Engineering Sciences,
A*STAR (Agency for Science, Technology and Research),
1, Pesek Road, Jurong Island, Singapore, 627833.'
;
_publ_contact_author_email     srinivasulu_aitipamula@ices.a-star.edu.sg
_publ_contact_author_fax     '(65) 6316 6183'
_publ_contact_author_phone     '(65) 6796 3858'
loop_
    _publ_author_name
    _publ_author_address
    'Aitipamula, Srinivasulu'
;
'Institute of Chemical and Engineering Sciences,
A*STAR (Agency for Science, Technology and Research),
1, Pesek Road, Jurong Island, Singapore, 627833.'
;
    'Chow, Pui Shan'
;
'Institute of Chemical and Engineering Sciences,
A*STAR (Agency for Science, Technology and Research),
1, Pesek Road, Jurong Island, Singapore, 627833.'
;
    'Tan, Reginald B.H.'
;
'Institute of Chemical and Engineering Sciences,
A*STAR (Agency for Science, Technology and Research),
1, Pesek Road, Jurong Island, Singapore, 627833.
Department of Chemical & Biomolecular Engineering,
National University of Singapore, 4 Engineering Drive 4,
Singapore 117576.'
;
