data_2003001
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1999
_journal_volume     B55
_journal_page_first     607
_journal_page_last     616
_chemical_name_common     Di-o-brominebenzoyl-Emycin_F
_chemical_formula_moiety     ?
_chemical_formula_sum     'C33 H24 Br2 O6'
_chemical_formula_weight     676.34
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     7.796(2)
_cell_length_b     7.914(2)
_cell_length_c     22.243(2)
_cell_angle_alpha     90.00
_cell_angle_beta     92.12(2)
_cell_angle_gamma     90.00
_cell_volume     1371.4(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     54
_cell_measurement_theta_min     10
_cell_measurement_theta_max     12.5
_cell_measurement_temperature     153(2)
_exptl_crystal_description     blocks
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.4
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.2
_exptl_crystal_density_diffrn     1.638
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     680
_exptl_absorpt_coefficient_mu     3.003
_exptl_absorpt_correction_type     'psi-scan'
_exptl_absorpt_process_details     'SHEXTL 5.1 (Sheldrick, 1998)'
_exptl_absorpt_correction_T_min     0.203
_exptl_absorpt_correction_T_max     0.273
_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-Siemes-Huber AED2 four-circle'
_diffrn_measurement_method     'profile data from 2theata/omega'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6184
_diffrn_reflns_av_R_equivalents     0.0385
_diffrn_reflns_av_sigmaI/netI     0.0472
_diffrn_reflns_theta_min     3.14
_diffrn_reflns_theta_max     25.07
_diffrn_reflns_theta_full     25.07
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -26
_diffrn_reflns_limit_l_max     26
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     90
_diffrn_standards_decay_%     ?
_reflns_number_total     4870
_reflns_number_gt     4144
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0552
_refine_ls_R_factor_gt     0.0418
_refine_ls_wR_factor_ref     0.0966
_refine_ls_goodness_of_fit_ref     1.029
_refine_ls_restrained_S_all     1.029
_refine_ls_number_reflns     4870
_refine_ls_number_parameters     371
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+1.0045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.374
_refine_diff_density_min     -0.612
_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     -0.017(10)
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'
    'Br' 'Br' -0.2901 2.4595
                         '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
    Br1 0.53656(7) -0.26337(10) 0.62293(3) 0.0618(2) Uani d . 1 . . Br
    Br2 0.84803(7) 0.38811(8) 0.53382(3) 0.05315(18) Uani d . 1 . . Br
    O1 0.8591(4) -0.0143(4) 0.91404(13) 0.0246(7) Uani d . 1 . . O
    O7 1.0971(4) -0.0192(4) 0.85444(13) 0.0254(7) Uani d . 1 . . O
    O6A 0.5546(4) -0.4198(4) 0.82114(13) 0.0242(7) Uani d . 1 . . O
    O1' 0.6948(4) -0.3811(6) 0.73638(15) 0.0431(10) Uani d . 1 . . O
    O8 0.9624(4) 0.1616(4) 0.69371(14) 0.0286(7) Uani d . 1 . . O
    O11' 0.8264(5) 0.0459(5) 0.61244(16) 0.0475(11) Uani d . 1 . . O
    C1 1.0182(5) -0.0994(7) 0.90366(19) 0.0223(9) Uani d . 1 . . C
    C2 1.1465(5) -0.0968(7) 0.95567(19) 0.0278(10) Uani d . 1 . . C
    H2A 1.0894 -0.1263 0.9933 0.033 Uiso calc R 1 . . H
    H2B 1.1963 0.0177 0.9603 0.033 Uiso calc R 1 . . H
    C3 1.2901(5) -0.2260(6) 0.94372(19) 0.0266(11) Uani d . 1 . . C
    H3 1.3428 -0.1932 0.9051 0.032 Uiso calc R 1 . . H
    C13 1.4310(6) -0.2182(7) 0.9931(2) 0.0363(12) Uani d . 1 . . C
    H13A 1.4753 -0.1026 0.9963 0.054 Uiso calc R 1 . . H
    H13B 1.5245 -0.2950 0.9831 0.054 Uiso calc R 1 . . H
    H13C 1.3840 -0.2522 1.0315 0.054 Uiso calc R 1 . . H
    C4 1.2220(6) -0.4080(6) 0.9361(2) 0.0262(10) Uani d . 1 . . C
    H4A 1.3079 -0.4753 0.9148 0.031 Uiso calc R 1 . . H
    H4B 1.2108 -0.4585 0.9765 0.031 Uiso calc R 1 . . H
    C4A 1.0527(6) -0.4224(6) 0.90237(19) 0.0232(10) Uani d . 1 . . C
    C5 0.9705(6) -0.5720(6) 0.88573(19) 0.0255(11) Uani d . 1 . . C
    H5 1.0273 -0.6766 0.8929 0.031 Uiso calc R 1 . . H
    C6 0.8072(6) -0.5714(6) 0.85882(19) 0.0248(10) Uani d . 1 . . C
    H6 0.7558 -0.6753 0.8465 0.030 Uiso calc R 1 . . H
    C6A 0.7185(5) -0.4229(6) 0.84966(19) 0.0231(10) Uani d . 1 . . C
    C7 1.0241(5) -0.0468(6) 0.79540(19) 0.0264(10) Uani d . 1 . . C
    H7A 1.0149 -0.1702 0.7888 0.032 Uiso calc R 1 . . H
    H7B 1.1051 -0.0024 0.7660 0.032 Uiso calc R 1 . . H
    C7A 0.8499(5) 0.0307(6) 0.78141(19) 0.0218(10) Uani d . 1 . . C
    C8 0.8213(6) 0.1269(6) 0.7295(2) 0.0265(10) Uani d . 1 . . C
    C9 0.6627(6) 0.1978(6) 0.7138(2) 0.0295(11) Uani d . 1 . . C
    H9 0.6498 0.2677 0.6792 0.035 Uiso calc R 1 . . H
    C10 0.5240(6) 0.1655(7) 0.7490(2) 0.0315(12) Uani d . 1 . . C
    H10 0.4139 0.2101 0.7382 0.038 Uiso calc R 1 . . H
    C11 0.5475(6) 0.0670(6) 0.8004(2) 0.0270(11) Uani d . 1 . . C
    H11 0.4525 0.0435 0.8247 0.032 Uiso calc R 1 . . H
    C11A 0.7071(6) 0.0031(6) 0.8165(2) 0.0229(10) Uani d . 1 . . C
    C12 0.7286(5) -0.0928(6) 0.87512(18) 0.0230(10) Uani d . 1 . . C
    H12 0.6170 -0.0935 0.8959 0.028 Uiso calc R 1 . . H
    C12A 0.7930(5) -0.2728(6) 0.86923(17) 0.0198(9) Uani d . 1 . . C
    C12B 0.9590(5) -0.2764(6) 0.89062(17) 0.0203(9) Uani d . 1 . . C
    C1' 0.5601(6) -0.3978(6) 0.7598(2) 0.0258(11) Uani d . 1 . . C
    C2' 0.3883(5) -0.3991(6) 0.7300(2) 0.0228(10) Uani d . 1 . . C
    C3' 0.3591(6) -0.3446(6) 0.6709(2) 0.0285(11) Uani d . 1 . . C
    C4' 0.1966(6) -0.3449(7) 0.6446(2) 0.0358(13) Uani d . 1 . . C
    H4' 0.1784 -0.3055 0.6046 0.043 Uiso calc R 1 . . H
    C5' 0.0612(6) -0.4023(7) 0.6763(2) 0.0338(12) Uani d . 1 . . C
    H5' -0.0511 -0.4012 0.6582 0.041 Uiso calc R 1 . . H
    C6' 0.0860(6) -0.4615(6) 0.7343(2) 0.0306(11) Uani d . 1 . . C
    H6' -0.0077 -0.5042 0.7558 0.037 Uiso calc R 1 . . H
    C7' 0.2488(6) -0.4580(6) 0.7605(2) 0.0266(11) Uani d . 1 . . C
    H7' 0.2658 -0.4971 0.8007 0.032 Uiso calc R 1 . . H
    C11' 0.9444(6) 0.1224(6) 0.6340(2) 0.0293(11) Uani d . 1 . . C
    C12' 1.0921(6) 0.1860(6) 0.6006(2) 0.0273(11) Uani d . 1 . . C
    C13' 1.0679(6) 0.3003(7) 0.5533(2) 0.0318(12) Uani d . 1 . . C
    C14' 1.2035(7) 0.3562(8) 0.5205(2) 0.0421(15) Uani d . 1 . . C
    H14' 1.1854 0.4352 0.4888 0.051 Uiso calc R 1 . . H
    C15' 1.3655(7) 0.2954(8) 0.5346(2) 0.0443(15) Uani d . 1 . . C
    H15' 1.4594 0.3320 0.5119 0.053 Uiso calc R 1 . . H
    C16' 1.3937(6) 0.1837(8) 0.5805(2) 0.0459(16) Uani d . 1 . . C
    H16' 1.5062 0.1425 0.5894 0.055 Uiso calc R 1 . . H
    C17' 1.2571(6) 0.1302(8) 0.6141(2) 0.0373(12) Uani d . 1 . . C
    H17' 1.2774 0.0544 0.6467 0.045 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
    Br1 0.0324(3) 0.1028(6) 0.0505(4) -0.0027(3) 0.0055(2) 0.0425(4)
    Br2 0.0428(3) 0.0585(4) 0.0576(4) 0.0067(3) -0.0058(3) 0.0178(3)
    O1 0.0250(16) 0.0265(18) 0.0222(17) -0.0002(14) -0.0006(13) -0.0055(14)
    O7 0.0271(16) 0.0251(18) 0.0240(17) -0.0048(14) 0.0003(13) 0.0059(14)
    O6A 0.0216(15) 0.0275(18) 0.0237(16) -0.0057(13) 0.0028(12) -0.0023(14)
    O1' 0.0207(16) 0.078(3) 0.0302(19) -0.0004(18) 0.0002(14) 0.008(2)
    O8 0.0311(16) 0.034(2) 0.0211(16) -0.0055(15) 0.0035(13) 0.0022(14)
    O11' 0.045(2) 0.066(3) 0.0320(19) -0.026(2) 0.0106(16) -0.015(2)
    C1 0.024(2) 0.024(2) 0.019(2) -0.002(2) 0.0008(16) -0.002(2)
    C2 0.032(2) 0.028(2) 0.024(2) -0.004(2) -0.0002(18) -0.002(2)
    C3 0.026(2) 0.035(3) 0.019(2) -0.007(2) -0.0022(17) 0.002(2)
    C13 0.031(2) 0.042(3) 0.036(3) -0.003(2) -0.004(2) 0.001(2)
    C4 0.029(2) 0.023(3) 0.026(2) -0.001(2) -0.0006(19) -0.002(2)
    C4A 0.026(2) 0.026(3) 0.018(2) 0.001(2) 0.0042(17) 0.004(2)
    C5 0.031(2) 0.024(3) 0.022(2) 0.001(2) 0.0003(19) -0.0022(19)
    C6 0.033(2) 0.017(3) 0.024(2) -0.0059(19) 0.0010(18) 0.0006(18)
    C6A 0.019(2) 0.030(3) 0.021(2) -0.005(2) 0.0026(17) 0.001(2)
    C7 0.027(2) 0.029(3) 0.024(2) -0.005(2) 0.0064(18) -0.001(2)
    C7A 0.025(2) 0.021(3) 0.019(2) -0.0015(19) 0.0028(18) -0.0059(19)
    C8 0.028(2) 0.030(3) 0.022(2) -0.002(2) 0.0022(18) -0.001(2)
    C9 0.033(2) 0.027(3) 0.028(3) -0.001(2) -0.003(2) 0.001(2)
    C10 0.035(3) 0.034(3) 0.025(3) 0.008(2) -0.006(2) -0.004(2)
    C11 0.027(2) 0.030(3) 0.025(2) -0.002(2) 0.0037(19) -0.004(2)
    C11A 0.027(2) 0.018(2) 0.024(2) -0.0010(19) 0.0012(18) -0.0015(19)
    C12 0.021(2) 0.027(3) 0.021(2) -0.003(2) 0.0031(16) 0.003(2)
    C12A 0.0216(19) 0.022(2) 0.016(2) -0.0015(19) 0.0035(15) 0.0030(19)
    C12B 0.025(2) 0.021(2) 0.015(2) -0.007(2) 0.0029(16) 0.0005(19)
    C1' 0.026(2) 0.026(3) 0.025(2) -0.002(2) 0.0025(19) -0.001(2)
    C2' 0.023(2) 0.017(2) 0.029(2) 0.0020(18) 0.0025(18) -0.003(2)
    C3' 0.028(2) 0.028(3) 0.030(3) 0.000(2) 0.0039(19) 0.003(2)
    C4' 0.031(3) 0.051(4) 0.025(3) 0.002(2) -0.003(2) 0.002(2)
    C5' 0.029(2) 0.040(3) 0.032(3) 0.002(2) -0.006(2) -0.008(2)
    C6' 0.021(2) 0.038(3) 0.033(3) 0.000(2) 0.0053(19) -0.008(2)
    C7' 0.024(2) 0.032(3) 0.023(2) 0.003(2) 0.0000(19) -0.002(2)
    C11' 0.034(3) 0.030(3) 0.024(2) -0.003(2) 0.005(2) 0.004(2)
    C12' 0.028(2) 0.035(3) 0.019(2) -0.006(2) 0.0006(18) -0.004(2)
    C13' 0.032(2) 0.041(3) 0.023(2) -0.006(2) -0.0019(19) 0.006(2)
    C14' 0.052(3) 0.054(4) 0.020(2) -0.015(3) 0.000(2) 0.006(3)
    C15' 0.037(3) 0.073(4) 0.023(3) -0.018(3) 0.007(2) -0.004(3)
    C16' 0.025(2) 0.074(5) 0.039(3) -0.003(3) -0.001(2) -0.012(3)
    C17' 0.034(3) 0.051(3) 0.027(3) -0.002(3) -0.004(2) 0.004(2)