#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003000
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1999
_journal_volume     B55
_journal_page_first     607
_journal_page_last     616
_chemical_name_common     Emycin_E
_chemical_formula_moiety     ?
_chemical_formula_sum     'C19 H18 O4'
_chemical_formula_weight     310.33
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     P1
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
_cell_length_a     8.075(2)
_cell_length_b     8.871(2)
_cell_length_c     11.606(2)
_cell_angle_alpha     72.69(3)
_cell_angle_beta     80.07(3)
_cell_angle_gamma     71.84(3)
_cell_volume     751.3(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     50
_cell_measurement_theta_min     10
_cell_measurement_theta_max     12.5
_cell_measurement_temperature     153(2)
_exptl_crystal_description     blocks
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.4
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.2
_exptl_crystal_density_diffrn     1.372
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     328
_exptl_absorpt_coefficient_mu     0.096
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_ambient_temperature     153(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     'Stoe-Siemens-Huber AED2 four-circle'
_diffrn_measurement_method     'profile data from 2theta/omega'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5336
_diffrn_reflns_av_R_equivalents     0.0000
_diffrn_reflns_av_sigmaI/netI     0.0491
_diffrn_reflns_theta_min     3.11
_diffrn_reflns_theta_max     25.08
_diffrn_reflns_theta_full     25.08
_diffrn_measured_fraction_theta_max     .999
_diffrn_measured_fraction_theta_full     .999
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     90
_diffrn_standards_decay_%     ?
_reflns_number_total     5336
_reflns_number_gt     4018
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0779
_refine_ls_R_factor_gt     0.0526
_refine_ls_wR_factor_ref     0.1178
_refine_ls_goodness_of_fit_ref     1.033
_refine_ls_restrained_S_all     1.027
_refine_ls_number_reflns     5336
_refine_ls_number_parameters     421
_refine_ls_number_restraints     68
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     .191
_refine_diff_density_min     -.219
_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     -3(2)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
    _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_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    O1 1.2807(5) 0.4671(5) 0.0429(4) 0.0295(11) Uani d D 1 . . O
    C1 1.4036(7) 0.4809(6) -0.0336(5) 0.0201(14) Uani d D 1 . . C
    C2 1.5307(8) 0.3314(7) -0.0646(6) 0.0276(16) Uani d D 1 . . C
    H2A 1.4707 0.2868 -0.1088 0.033 Uiso calc R 1 . . H
    H2B 1.5636 0.2469 0.0118 0.033 Uiso calc R 1 . . H
    C3 1.6965(7) 0.3589(6) -0.1404(5) 0.0241(14) Uani d D 1 . . C
    H3 1.7667 0.3876 -0.0913 0.029 Uiso calc R 1 . . H
    C4 1.6411(8) 0.5043(6) -0.2485(5) 0.0252(15) Uani d D 1 . . C
    H4A 1.7464 0.5264 -0.3002 0.030 Uiso calc R 1 . . H
    H4B 1.5708 0.4772 -0.2974 0.030 Uiso calc R 1 . . H
    C4A 1.5353(7) 0.6555(6) -0.2088(5) 0.0205(14) Uani d D 1 . . C
    C5 1.5472(8) 0.8096(7) -0.2795(5) 0.0249(15) Uani d D 1 . . C
    H5 1.6196 0.8180 -0.3536 0.030 Uiso calc R 1 . . H
    C6 1.4557(8) 0.9505(7) -0.2437(5) 0.0268(16) Uani d D 1 . . C
    H6 1.4647 1.0547 -0.2934 0.032 Uiso calc R 1 . . H
    C6A 1.3507(7) 0.9398(6) -0.1355(5) 0.0224(14) Uani d D 1 . . C
    O6A 1.2669(6) 1.0860(5) -0.1085(4) 0.0302(11) Uani d D 1 . . O
    H6A 1.2355 1.0691 -0.0340 0.045 Uiso calc R 1 . . H
    O7 1.2253(5) 0.9084(5) 0.1095(4) 0.0230(10) Uani d D 1 . . O
    C7 1.0646(7) 0.9451(7) 0.1866(5) 0.0234(15) Uani d D 1 . . C
    H7A 1.0273 1.0623 0.1871 0.028 Uiso calc R 1 . . H
    H7B 1.0791 0.8763 0.2707 0.028 Uiso calc R 1 . . H
    C7A 0.9356(6) 0.9053(7) 0.1304(5) 0.0198(14) Uani d D 1 . . C
    C8 0.7563(7) 0.9394(7) 0.1510(5) 0.0224(14) Uani d D 1 . . C
    O8 0.6749(5) 1.0339(5) 0.2297(4) 0.0271(11) Uani d D 1 . . O
    H8 0.5873 1.0035 0.2673 0.041 Uiso calc R 1 . . H
    C9 0.6665(7) 0.8842(7) 0.0879(5) 0.0233(14) Uani d D 1 . . C
    H9 0.5424 0.9103 0.0990 0.028 Uiso calc R 1 . . H
    C10 0.7589(7) 0.7904(7) 0.0081(5) 0.0233(15) Uani d D 1 . . C
    H10 0.6962 0.7534 -0.0350 0.028 Uiso calc R 1 . . H
    C11 0.9392(7) 0.7496(7) -0.0099(5) 0.0207(14) Uani d D 1 . . C
    H11 1.0014 0.6827 -0.0625 0.025 Uiso calc R 1 . . H
    C11A 1.0262(7) 0.8097(6) 0.0515(5) 0.0194(14) Uani d D 1 . . C
    C12 1.2195(7) 0.7798(6) 0.0567(5) 0.0220(14) Uani d D 1 . . C
    H12 1.2656 0.6702 0.1140 0.026 Uiso calc R 1 . . H
    C12A 1.3320(7) 0.7887(6) -0.0617(5) 0.0179(13) Uani d D 1 . . C
    C12B 1.4251(7) 0.6461(6) -0.1007(5) 0.0197(14) Uani d D 1 . . C
    C13 1.8066(6) 0.2064(5) -0.1797(4) 0.0375(10) Uani d D 1 . . C
    H13A 1.8426 0.1161 -0.1079 0.056 Uiso calc R 1 . . H
    H13B 1.9107 0.2294 -0.2306 0.056 Uiso calc R 1 . . H
    H13C 1.7377 0.1752 -0.2258 0.056 Uiso calc R 1 . . H
    O1' 0.4082(5) 0.9157(5) 0.3601(4) 0.0307(12) Uani d D 1 . . O
    C1' 0.2874(7) 0.9032(6) 0.4390(5) 0.0227(15) Uani d D 1 . . C
    C2' 0.1687(8) 1.0571(7) 0.4683(6) 0.0289(15) Uani d D 1 . . C
    H2'1 0.1362 1.1401 0.3912 0.035 Uiso calc R 1 . . H
    H2'2 0.2355 1.1001 0.5089 0.035 Uiso calc R 1 . . H
    C3' 0.0010(8) 1.0407(7) 0.5484(5) 0.0290(15) Uani d D 1 . . C
    H3' -0.0473 1.1394 0.5815 0.035 Uiso calc R 1 . . H
    C4' 0.0481(8) 0.8894(6) 0.6540(5) 0.0294(16) Uani d D 1 . . C
    H4'1 0.1197 0.9095 0.7061 0.035 Uiso calc R 1 . . H
    H4'2 -0.0607 0.8722 0.7032 0.035 Uiso calc R 1 . . H
    C4A' 0.1476(7) 0.7354(6) 0.6153(5) 0.0232(14) Uani d D 1 . . C
    C5' 0.1312(8) 0.5834(6) 0.6852(5) 0.0254(15) Uani d D 1 . . C
    H5' 0.0546 0.5779 0.7573 0.030 Uiso calc R 1 . . H
    C6' 0.2213(7) 0.4417(7) 0.6538(5) 0.0241(15) Uani d D 1 . . C
    H6' 0.2095 0.3392 0.7051 0.029 Uiso calc R 1 . . H
    C6A' 0.3311(7) 0.4465(6) 0.5467(5) 0.0230(15) Uani d D 1 . . C
    O6A' 0.4175(6) 0.2993(5) 0.5210(4) 0.0312(11) Uani d D 1 . . O
    H6A' 0.4616 0.3161 0.4488 0.047 Uiso calc R 1 . . H
    O7' 0.4586(5) 0.4714(5) 0.3001(4) 0.0248(11) Uani d D 1 . . O
    C7' 0.6191(7) 0.4354(8) 0.2212(5) 0.0235(15) Uani d D 1 . . C
    H7'1 0.6034 0.5042 0.1371 0.028 Uiso calc R 1 . . H
    H7'2 0.6577 0.3181 0.2208 0.028 Uiso calc R 1 . . H
    C7A' 0.7461(6) 0.4774(7) 0.2773(5) 0.0194(14) Uani d D 1 . . C
    C8' 0.9270(7) 0.4403(7) 0.2552(5) 0.0210(14) Uani d D 1 . . C
    O8' 1.0052(5) 0.3514(5) 0.1721(4) 0.0297(11) Uani d D 1 . . O
    H8' 1.1052 0.3645 0.1477 0.045 Uiso calc R 1 . . H
    C9' 1.0184(8) 0.4946(7) 0.3180(6) 0.0271(16) Uani d D 1 . . C
    H9' 1.1421 0.4709 0.3041 0.033 Uiso calc R 1 . . H
    C10' 0.9298(7) 0.5836(8) 0.4010(6) 0.0268(15) Uani d D 1 . . C
    H10' 0.9936 0.6182 0.4450 0.032 Uiso calc R 1 . . H
    C11' 0.7483(7) 0.6224(7) 0.4203(5) 0.0230(14) Uani d D 1 . . C
    H11' 0.6871 0.6843 0.4764 0.028 Uiso calc R 1 . . H
    C1A' 0.6598(6) 0.5693(7) 0.3566(5) 0.0182(14) Uani d D 1 . . C
    C12' 0.4650(6) 0.6015(6) 0.3522(5) 0.0184(13) Uani d D 1 . . C
    H12' 0.4200 0.7106 0.2941 0.022 Uiso calc R 1 . . H
    C2A' 0.3508(7) 0.5956(6) 0.4709(5) 0.0211(14) Uani d D 1 . . C
    C2B' 0.2613(7) 0.7408(6) 0.5084(5) 0.0193(13) Uani d D 1 . . C
    C13' -0.1375(5) 1.0327(5) 0.4774(4) 0.0336(10) Uani d D 1 . . C
    H13D -0.2477 1.0364 0.5289 0.050 Uiso calc R 1 . . H
    H13E -0.0980 0.9302 0.4522 0.050 Uiso calc R 1 . . H
    H13F -0.1556 1.1264 0.4056 0.050 Uiso calc R 1 . . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1 0.023(2) 0.027(2) 0.037(3) -0.012(2) 0.007(2) -0.007(2)
    C1 0.016(3) 0.025(3) 0.019(3) -0.006(3) -0.004(3) -0.003(3)
    C2 0.035(4) 0.015(3) 0.027(3) -0.004(3) 0.004(3) -0.005(2)
    C3 0.025(3) 0.024(3) 0.022(3) -0.005(2) 0.005(2) -0.010(2)
    C4 0.029(4) 0.023(3) 0.020(3) -0.008(3) 0.001(3) -0.001(2)
    C4A 0.017(3) 0.025(3) 0.019(3) -0.006(3) -0.002(3) -0.005(3)
    C5 0.027(4) 0.032(4) 0.018(3) -0.015(3) 0.005(3) -0.006(3)
    C6 0.025(3) 0.021(3) 0.032(4) -0.008(3) -0.001(3) -0.003(3)
    C6A 0.018(3) 0.020(3) 0.029(4) -0.004(3) -0.007(3) -0.006(3)
    O6A 0.031(3) 0.023(2) 0.032(3) -0.0052(19) -0.003(2) -0.003(2)
    O7 0.025(2) 0.026(2) 0.025(2) -0.010(2) -0.003(2) -0.0131(19)
    C7 0.023(4) 0.022(3) 0.029(4) -0.009(3) 0.003(3) -0.011(3)
    C7A 0.022(3) 0.019(3) 0.017(3) -0.005(3) -0.001(3) -0.004(3)
    C8 0.019(3) 0.018(3) 0.028(4) -0.005(3) -0.003(3) -0.003(3)
    O8 0.020(2) 0.029(2) 0.034(3) -0.0098(19) 0.008(2) -0.013(2)
    C9 0.016(3) 0.030(4) 0.021(3) -0.009(3) -0.003(3) 0.001(3)
    C10 0.026(3) 0.025(3) 0.022(3) -0.013(3) -0.006(3) -0.001(3)
    C11 0.026(3) 0.019(3) 0.019(3) -0.009(3) -0.002(3) -0.007(3)
    C11A 0.023(4) 0.014(3) 0.019(3) -0.005(3) -0.002(3) 0.001(3)
    C12 0.023(4) 0.018(3) 0.023(4) -0.005(3) -0.001(3) -0.005(3)
    C12A 0.017(3) 0.020(3) 0.018(3) -0.007(3) -0.005(3) -0.003(3)
    C12B 0.016(3) 0.023(3) 0.021(3) -0.006(3) -0.004(3) -0.005(3)
    C13 0.036(2) 0.028(2) 0.038(2) -0.0018(19) 0.0075(19) -0.0074(19)
    O1' 0.030(3) 0.025(2) 0.034(3) -0.011(2) 0.008(2) -0.006(2)
    C1' 0.021(3) 0.028(4) 0.024(4) -0.010(3) -0.003(3) -0.008(3)
    C2' 0.027(3) 0.029(3) 0.031(4) -0.011(3) 0.004(3) -0.009(3)
    C3' 0.031(3) 0.025(3) 0.029(3) -0.006(2) 0.001(3) -0.007(2)
    C4' 0.030(4) 0.037(4) 0.024(4) -0.009(3) 0.005(3) -0.016(3)
    C4A' 0.024(3) 0.027(3) 0.021(4) -0.009(3) -0.006(3) -0.007(3)
    C5' 0.024(3) 0.027(3) 0.021(4) -0.006(3) -0.002(3) 0.000(3)
    C6' 0.028(3) 0.027(3) 0.017(3) -0.013(3) -0.006(3) 0.003(3)
    C6A' 0.020(3) 0.020(3) 0.026(4) -0.004(3) -0.003(3) -0.002(3)
    O6A' 0.037(3) 0.018(2) 0.033(3) -0.006(2) 0.008(2) -0.005(2)
    O7' 0.014(2) 0.031(3) 0.031(3) -0.009(2) 0.004(2) -0.012(2)
    C7' 0.018(3) 0.034(4) 0.018(3) -0.005(3) 0.004(3) -0.010(3)
    C7A' 0.018(3) 0.016(3) 0.023(3) -0.007(3) -0.002(3) 0.000(3)
    C8' 0.022(3) 0.014(3) 0.022(3) -0.003(3) 0.003(3) -0.002(3)
    O8' 0.021(2) 0.024(2) 0.045(3) -0.008(2) 0.011(2) -0.016(2)
    C9' 0.017(3) 0.018(3) 0.044(4) -0.006(3) -0.002(3) -0.001(3)
    C10' 0.023(3) 0.030(3) 0.029(4) -0.009(3) -0.007(3) -0.005(3)
    C11' 0.021(3) 0.022(3) 0.023(3) -0.006(3) -0.003(3) 0.000(3)
    C1A' 0.013(3) 0.021(3) 0.019(3) -0.005(3) 0.001(3) -0.003(3)
    C12' 0.014(3) 0.019(3) 0.023(4) -0.004(3) -0.003(3) -0.008(3)
    C2A' 0.011(3) 0.027(3) 0.023(4) -0.004(3) -0.001(3) -0.007(3)
    C2B' 0.015(3) 0.021(3) 0.020(3) -0.005(3) -0.003(3) -0.003(3)
    C13' 0.028(2) 0.034(2) 0.032(2) -0.0066(18) 0.0002(18) -0.0026(18)