# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2013


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_tang12
_database_code_depnum_ccdc_archive 'CCDC 902376'
#TrackingRef 'tang12_MOD.cif'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H27 Br F3 N O8 S'
_chemical_formula_sum            'C28 H27 Br F3 N O8 S'
_chemical_formula_weight         674.48
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1 '
_symmetry_space_group_name_Hall  'P 2yb '
_symmetry_int_tables_number      4
_chemical_absolute_configuration ad
# Options are 'rm', 'ad', 'rmad', 'syn', 'unk' or '.'
#
# rm : absolute configuration established by the structure determination
# of a compound containing a chiral reference molecule of known
# absolute configuration.
# ad : absolute configuration established by anomalous dispersion effects
# in diffraction measurements on the crystal.
# rmad : absolute configuration established by the structure determination
# of a compound containing a chiral reference molecule of known
# absolute configuration and confirmed by anomalous dispersion
# effects in diffraction measurements on the crystal.
# syn : absolute configuration has not been established by anomalous
# dispersion effects in diffraction measurements on the crystal.
# The enantiomer has been assigned by reference to an unchanging
# chiral centre in the synthetic procedure.
# unk : absolute configuration is unknown, there being no firm chemical
# evidence for its assignment to hand and it having not been
# established by anomalous dispersion effects in diffraction
# measurements on the crystal. An arbitrary choice of enantiomer
# has been made.
# . : inapplicable.
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a                   11.663(4)
_cell_length_b                   5.822(2)
_cell_length_c                   21.566(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.89(2)
_cell_angle_gamma                90.00
_cell_volume                     1438.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9300
_cell_measurement_theta_min      3.8608
_cell_measurement_theta_max      71.8215
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    3.255
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS (Bruker-AXS, 2011)
;
_exptl_absorpt_correction_T_min  0.2667
_exptl_absorpt_correction_T_max  0.6714
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.60\% \w and 0.6\% \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22391
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         72.19
_reflns_number_total             5359
_reflns_number_gt                5322
_reflns_threshold_expression     I>2\s(I)
_computing_data_collection       'APEX2 Ver. 2010.11-3 (Bruker-AXS, 2010)'
_computing_cell_refinement       'SAINT Ver. 7.68A (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT Ver. 7.68A'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.7967P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00050(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(11)
_refine_ls_number_reflns         5359
_refine_ls_number_parameters     410
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0646
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.63609(9) 0.3808(2) 0.66945(3) 0.0328(3) Uani 0.781(7) 1 d P A 1
Br1A Br 0.6241(3) 0.4480(7) 0.67001(13) 0.0328(3) Uani 0.219(7) 1 d P A 2
S1 S 0.58547(5) 0.7824(2) 0.85681(3) 0.03583(15) Uani 1 1 d . . .
F1 F 0.54739(15) 0.4302(5) 0.92470(8) 0.0662(6) Uani 1 1 d . . .
F2 F 0.39273(12) 0.6029(4) 0.87850(7) 0.0442(4) Uani 1 1 d . . .
F3 F 0.4983(2) 0.7558(6) 0.95905(10) 0.1003(9) Uani 1 1 d . . .
O1 O 0.69999(17) 0.8033(5) 0.89336(12) 0.0644(7) Uani 1 1 d . . .
O2 O 0.5160(2) 0.9766(4) 0.83374(15) 0.0726(8) Uani 1 1 d . . .
O3 O 0.89076(12) 0.6279(3) 0.81200(7) 0.0230(3) Uani 1 1 d . . .
O4 O 0.90742(15) 1.0139(4) 0.81334(9) 0.0348(4) Uani 1 1 d . . .
O5 O 1.36774(16) 0.5679(4) 0.45140(9) 0.0444(5) Uani 1 1 d D . .
O6 O 1.3984(4) 0.3256(8) 0.5396(2) 0.0400(12) Uani 0.652(10) 1 d PD A 1
O6A O 1.3438(9) 0.2575(11) 0.5127(5) 0.042(2) Uani 0.348(10) 1 d PD A 2
N1 N 0.58855(16) 0.6145(4) 0.80008(9) 0.0271(4) Uani 1 1 d . . .
H1 H 0.528(3) 0.613(6) 0.7754(15) 0.045(9) Uiso 1 1 d . . .
C1 C 0.4998(2) 0.6348(6) 0.90822(11) 0.0393(6) Uani 1 1 d . . .
C2 C 0.66835(16) 0.4194(4) 0.80383(9) 0.0230(4) Uani 1 1 d . A .
H2A H 0.6229 0.2750 0.8014 0.028 Uiso 1 1 calc R . .
H2B H 0.7225 0.4223 0.8451 0.028 Uiso 1 1 calc R . .
C3 C 0.73887(16) 0.4223(4) 0.75115(9) 0.0243(4) Uani 1 1 d . . .
H3A H 0.7924 0.2867 0.7579 0.029 Uiso 0.781(7) 1 calc PR A 1
H3B H 0.7864 0.2790 0.7519 0.029 Uiso 0.219(7) 1 calc PR A 2
C4 C 0.81494(17) 0.6349(4) 0.75003(10) 0.0232(4) Uani 1 1 d . A .
H4 H 0.7660 0.7772 0.7454 0.028 Uiso 1 1 calc R . .
C5 C 0.93395(18) 0.8287(4) 0.83615(10) 0.0234(4) Uani 1 1 d . . .
C6 C 1.02326(17) 0.7923(4) 0.89494(10) 0.0240(4) Uani 1 1 d . . .
C7 C 1.0463(2) 0.9685(4) 0.93907(12) 0.0322(5) Uani 1 1 d . . .
H7 H 1.0039 1.1084 0.9324 0.039 Uiso 1 1 calc R . .
C8 C 1.1315(2) 0.9393(5) 0.99291(11) 0.0378(6) Uani 1 1 d . . .
H8 H 1.1468 1.0590 1.0233 0.045 Uiso 1 1 calc R . .
C9 C 1.1942(2) 0.7369(5) 1.00247(11) 0.0363(6) Uani 1 1 d . . .
H9 H 1.2526 0.7183 1.0393 0.044 Uiso 1 1 calc R . .
C10 C 1.1722(2) 0.5611(5) 0.95867(12) 0.0339(5) Uani 1 1 d . . .
H10 H 1.2162 0.4230 0.9651 0.041 Uiso 1 1 calc R . .
C11 C 1.08572(18) 0.5870(5) 0.90520(11) 0.0278(5) Uani 1 1 d . . .
H11 H 1.0691 0.4650 0.8756 0.033 Uiso 1 1 calc R . .
C12 C 0.89054(17) 0.6275(4) 0.70044(10) 0.0241(4) Uani 1 1 d . . .
C13 C 0.88703(18) 0.7969(5) 0.65559(10) 0.0264(4) Uani 1 1 d . A .
H13 H 0.8322 0.9185 0.6538 0.032 Uiso 1 1 calc R . .
C14 C 0.96258(19) 0.7923(5) 0.61293(10) 0.0290(5) Uani 1 1 d . . .
H14 H 0.9586 0.9119 0.5826 0.035 Uiso 1 1 calc R A .
C15 C 1.04388(16) 0.6170(4) 0.61343(10) 0.0219(4) Uani 1 1 d . A .
C16 C 1.0451(2) 0.4439(5) 0.65830(12) 0.0373(6) Uani 1 1 d . . .
H16 H 1.0986 0.3200 0.6596 0.045 Uiso 1 1 calc R A .
C17 C 0.9701(2) 0.4493(5) 0.70094(13) 0.0390(6) Uani 1 1 d . A .
H17 H 0.9729 0.3292 0.7310 0.047 Uiso 1 1 calc R . .
C18 C 1.12728(17) 0.6123(4) 0.56881(10) 0.0231(4) Uani 1 1 d D . .
C19 C 1.12222(19) 0.7728(5) 0.52119(12) 0.0354(5) Uani 1 1 d . A .
H19 H 1.0642 0.8892 0.5173 0.042 Uiso 1 1 calc R . .
C20 C 1.19914(19) 0.7718(6) 0.47821(11) 0.0363(5) Uani 1 1 d . . .
H20 H 1.1938 0.8832 0.4456 0.044 Uiso 1 1 calc R A .
C21 C 1.28078(19) 0.6052(5) 0.48543(10) 0.0295(5) Uani 1 1 d . A .
C22 C 1.2927(7) 0.4591(16) 0.5358(4) 0.040(2) Uani 0.652(10) 1 d PD A 1
C22A C 1.2804(13) 0.416(4) 0.5277(9) 0.040(2) Uani 0.348(10) 1 d PD A 2
C23 C 1.2230(4) 0.4557(9) 0.5795(3) 0.0276(12) Uani 0.652(10) 1 d PD A 1
H23 H 1.2371 0.3556 0.6150 0.033 Uiso 0.652(10) 1 calc PR A 1
C23A C 1.1955(9) 0.4131(14) 0.5651(6) 0.0276(12) Uani 0.348(10) 1 d PD A 2
H23A H 1.1834 0.2788 0.5881 0.033 Uiso 0.348(10) 1 calc PR A 2
C24 C 1.4293(5) 0.3661(9) 0.4795(2) 0.0404(13) Uani 0.652(10) 1 d PD A 1
H24A H 1.4078 0.2314 0.4517 0.048 Uiso 0.652(10) 1 calc PR A 1
H24B H 1.5146 0.3901 0.4846 0.048 Uiso 0.652(10) 1 calc PR A 1
C24A C 1.3952(10) 0.3278(10) 0.4606(5) 0.0404(13) Uani 0.348(10) 1 d PD A 2
H24C H 1.3622 0.2388 0.4223 0.048 Uiso 0.348(10) 1 calc PR A 2
H24D H 1.4808 0.3045 0.4703 0.048 Uiso 0.348(10) 1 calc PR A 2
O7 O 0.35692(16) 0.6667(5) 0.73074(9) 0.0482(5) Uani 1 1 d . . .
O8 O 0.24717(14) 0.9808(4) 0.70419(8) 0.0335(4) Uani 1 1 d . . .
C25 C 0.3957(2) 0.9095(7) 0.64708(11) 0.0457(6) Uani 1 1 d . . .
H25A H 0.3421 0.8993 0.6063 0.069 Uiso 1 1 calc R . .
H25B H 0.4627 0.8083 0.6468 0.069 Uiso 1 1 calc R . .
H25C H 0.4229 1.0682 0.6544 0.069 Uiso 1 1 calc R . .
C26 C 0.33353(18) 0.8370(5) 0.69867(10) 0.0337(6) Uani 1 1 d . . .
C27 C 0.18736(19) 0.9458(5) 0.75700(11) 0.0315(5) Uani 1 1 d . . .
H27A H 0.2058 0.7912 0.7753 0.038 Uiso 1 1 calc R . .
H27B H 0.1019 0.9559 0.7421 0.038 Uiso 1 1 calc R . .
C28 C 0.2261(2) 1.1256(5) 0.80617(13) 0.0406(6) Uani 1 1 d . . .
H28A H 0.1824 1.1085 0.8405 0.061 Uiso 1 1 calc R . .
H28B H 0.2115 1.2784 0.7872 0.061 Uiso 1 1 calc R . .
H28C H 0.3097 1.1077 0.8230 0.061 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0365(2) 0.0413(8) 0.02311(11) -0.0108(2) 0.01212(11) -0.0150(3)
Br1A 0.0365(2) 0.0413(8) 0.02311(11) -0.0108(2) 0.01212(11) -0.0150(3)
S1 0.0304(3) 0.0240(3) 0.0580(4) -0.0099(3) 0.0211(3) -0.0071(2)
F1 0.0630(10) 0.0921(15) 0.0506(9) 0.0437(11) 0.0288(8) 0.0248(10)
F2 0.0330(7) 0.0575(10) 0.0461(8) 0.0083(7) 0.0178(6) -0.0083(7)
F3 0.0894(15) 0.164(3) 0.0572(12) -0.0646(15) 0.0393(11) -0.0144(17)
O1 0.0390(10) 0.0726(15) 0.0847(16) -0.0513(13) 0.0197(10) -0.0213(10)
O2 0.0576(13) 0.0221(9) 0.156(3) 0.0125(12) 0.0656(15) 0.0023(8)
O3 0.0204(7) 0.0198(7) 0.0287(8) 0.0058(6) 0.0045(6) 0.0022(5)
O4 0.0390(9) 0.0208(8) 0.0430(10) 0.0052(7) 0.0034(7) 0.0027(7)
O5 0.0477(10) 0.0571(12) 0.0358(10) 0.0100(9) 0.0266(8) 0.0038(9)
O6 0.039(2) 0.053(2) 0.0350(18) 0.0141(16) 0.0225(15) 0.0173(17)
O6A 0.048(5) 0.034(3) 0.053(5) -0.002(3) 0.032(4) 0.003(3)
N1 0.0207(9) 0.0396(11) 0.0223(9) 0.0087(8) 0.0070(7) 0.0066(8)
C1 0.0415(13) 0.0564(16) 0.0246(12) -0.0064(12) 0.0183(10) -0.0016(12)
C2 0.0233(9) 0.0243(10) 0.0223(8) 0.0047(9) 0.0062(7) -0.0018(8)
C3 0.0229(9) 0.0263(11) 0.0246(9) 0.0017(9) 0.0067(7) 0.0016(8)
C4 0.0198(9) 0.0226(10) 0.0275(10) 0.0044(8) 0.0056(8) 0.0044(8)
C5 0.0255(10) 0.0171(11) 0.0308(11) 0.0012(8) 0.0136(8) 0.0019(7)
C6 0.0226(9) 0.0232(9) 0.0286(11) 0.0027(9) 0.0108(8) -0.0003(8)
C7 0.0392(12) 0.0234(10) 0.0378(12) -0.0018(9) 0.0168(10) -0.0018(9)
C8 0.0484(14) 0.0373(15) 0.0287(11) -0.0070(10) 0.0100(10) -0.0116(11)
C9 0.0370(13) 0.0427(14) 0.0277(11) 0.0034(10) 0.0024(10) -0.0128(11)
C10 0.0287(11) 0.0303(12) 0.0413(13) 0.0046(10) 0.0032(10) 0.0004(9)
C11 0.0265(10) 0.0246(11) 0.0324(11) -0.0014(9) 0.0057(9) -0.0008(8)
C12 0.0172(9) 0.0259(10) 0.0298(11) 0.0047(9) 0.0064(8) 0.0005(8)
C13 0.0267(10) 0.0241(10) 0.0284(11) 0.0052(9) 0.0054(8) 0.0065(8)
C14 0.0354(11) 0.0271(10) 0.0262(10) 0.0101(9) 0.0101(9) 0.0060(9)
C15 0.0165(9) 0.0257(10) 0.0229(10) 0.0024(8) 0.0020(7) -0.0031(8)
C16 0.0316(11) 0.0377(14) 0.0480(13) 0.0216(11) 0.0215(10) 0.0186(10)
C17 0.0377(12) 0.0370(14) 0.0486(14) 0.0266(11) 0.0242(11) 0.0165(10)
C18 0.0211(9) 0.0262(10) 0.0218(10) -0.0002(8) 0.0032(8) -0.0050(8)
C19 0.0218(10) 0.0452(13) 0.0404(13) 0.0198(11) 0.0091(9) 0.0075(10)
C20 0.0259(11) 0.0529(14) 0.0302(11) 0.0188(11) 0.0053(9) -0.0011(10)
C21 0.0293(11) 0.0394(13) 0.0213(10) -0.0010(10) 0.0087(9) -0.0085(9)
C22 0.059(2) 0.019(4) 0.050(3) 0.002(3) 0.036(2) 0.004(3)
C22A 0.059(2) 0.019(4) 0.050(3) 0.002(3) 0.036(2) 0.004(3)
C23 0.036(3) 0.022(2) 0.028(3) 0.0019(17) 0.014(2) 0.000(2)
C23A 0.036(3) 0.022(2) 0.028(3) 0.0019(17) 0.014(2) 0.000(2)
C24 0.053(3) 0.045(2) 0.031(2) -0.007(2) 0.027(2) 0.002(2)
C24A 0.053(3) 0.045(2) 0.031(2) -0.007(2) 0.027(2) 0.002(2)
O7 0.0324(9) 0.0802(15) 0.0335(9) 0.0224(10) 0.0100(7) 0.0254(9)
O8 0.0348(8) 0.0320(8) 0.0360(9) 0.0035(7) 0.0124(7) -0.0010(7)
C25 0.0325(11) 0.0718(19) 0.0344(11) 0.0001(15) 0.0098(9) -0.0148(14)
C26 0.0190(9) 0.0553(17) 0.0247(10) -0.0003(10) -0.0008(8) -0.0053(10)
C27 0.0292(10) 0.0302(12) 0.0378(11) 0.0011(9) 0.0135(9) -0.0004(8)
C28 0.0321(12) 0.0450(14) 0.0475(15) -0.0091(12) 0.0146(11) -0.0005(11)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C3 1.950(2) . yes
Br1A C3 1.998(4) . yes
S1 O1 1.422(2) . ?
S1 O2 1.425(2) . ?
S1 N1 1.572(2) . ?
S1 C1 1.839(3) . ?
F1 C1 1.334(4) . ?
F2 C1 1.305(3) . ?
F3 C1 1.306(3) . ?
O3 C5 1.339(3) . ?
O3 C4 1.457(3) . ?
O4 C5 1.201(3) . ?
O5 C21 1.377(3) . ?
O5 C24A 1.439(5) . ?
O5 C24 1.448(4) . ?
O6 C24 1.430(4) . ?
O6 C22 1.446(6) . ?
O6A C22A 1.262(15) . ?
O6A C24A 1.428(5) . ?
N1 C2 1.461(3) . ?
N1 H1 0.80(3) . ?
C2 C3 1.523(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.526(3) . ?
C3 H3A 1.0000 . ?
C3 H3B 1.0000 . ?
C4 C12 1.510(3) . ?
C4 H4 1.0000 . ?
C5 C6 1.496(3) . ?
C6 C7 1.391(3) . ?
C6 C11 1.395(3) . ?
C7 C8 1.389(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.376(3) . ?
C12 C17 1.391(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(3) . ?
C15 C18 1.492(3) . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.382(3) . ?
C18 C23A 1.417(5) . ?
C18 C23 1.426(4) . ?
C19 C20 1.407(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.347(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(9) . ?
C21 C22A 1.43(2) . ?
C22 C23 1.357(12) . ?
C22A C23A 1.39(2) . ?
C23 H23 0.9500 . ?
C23A H23A 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
O7 C26 1.210(3) . ?
O8 C26 1.332(3) . ?
O8 C27 1.458(3) . ?
C25 C26 1.499(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.498(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 122.58(15) . . ?
O1 S1 N1 109.11(11) . . ?
O2 S1 N1 108.47(15) . . ?
O1 S1 C1 105.43(14) . . ?
O2 S1 C1 104.09(13) . . ?
N1 S1 C1 105.86(12) . . ?
C5 O3 C4 116.80(16) . . ?
C21 O5 C24A 104.3(3) . . ?
C21 O5 C24 105.2(2) . . ?
C24A O5 C24 22.3(4) . . ?
C24 O6 C22 102.6(4) . . ?
C22A O6A C24A 110.3(10) . . ?
C2 N1 S1 123.27(15) . . ?
C2 N1 H1 120(2) . . ?
S1 N1 H1 112(2) . . ?
F2 C1 F3 109.0(2) . . ?
F2 C1 F1 108.4(2) . . ?
F3 C1 F1 109.2(3) . . ?
F2 C1 S1 110.42(17) . . ?
F3 C1 S1 110.4(2) . . ?
F1 C1 S1 109.41(17) . . ?
N1 C2 C3 112.23(17) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 114.72(18) . . ?
C2 C3 Br1 110.26(13) . . ?
C4 C3 Br1 110.25(15) . . ?
C2 C3 Br1A 106.70(16) . . ?
C4 C3 Br1A 102.74(18) . . ?
Br1 C3 Br1A 12.03(9) . . ?
C2 C3 H3A 107.1 . . ?
C4 C3 H3A 107.1 . . ?
Br1 C3 H3A 107.1 . . ?
Br1A C3 H3A 118.9 . . ?
C2 C3 H3B 110.8 . . ?
C4 C3 H3B 110.8 . . ?
Br1 C3 H3B 99.0 . . ?
Br1A C3 H3B 110.8 . . ?
H3A C3 H3B 8.1 . . ?
O3 C4 C12 108.33(16) . . ?
O3 C4 C3 102.52(16) . . ?
C12 C4 C3 114.04(18) . . ?
O3 C4 H4 110.6 . . ?
C12 C4 H4 110.6 . . ?
C3 C4 H4 110.6 . . ?
O4 C5 O3 125.1(2) . . ?
O4 C5 C6 123.94(19) . . ?
O3 C5 C6 110.89(16) . . ?
C7 C6 C11 119.7(2) . . ?
C7 C6 C5 119.3(2) . . ?
C11 C6 C5 121.0(2) . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C6 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C13 C12 C17 118.1(2) . . ?
C13 C12 C4 122.26(19) . . ?
C17 C12 C4 119.58(19) . . ?
C12 C13 C14 120.9(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 121.7(2) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 116.92(19) . . ?
C14 C15 C18 122.32(19) . . ?
C16 C15 C18 120.76(19) . . ?
C17 C16 C15 121.3(2) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C12 121.1(2) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C19 C18 C23A 117.2(6) . . ?
C19 C18 C23 118.4(3) . . ?
C23A C18 C23 19.1(4) . . ?
C19 C18 C15 121.7(2) . . ?
C23A C18 C15 119.5(6) . . ?
C23 C18 C15 119.5(3) . . ?
C18 C19 C20 122.9(2) . . ?
C18 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C21 C20 C19 116.9(2) . . ?
C21 C20 H20 121.6 . . ?
C19 C20 H20 121.6 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 O5 128.9(2) . . ?
C22 C21 O5 110.5(3) . . ?
C20 C21 C22A 122.7(4) . . ?
C22 C21 C22A 13.1(14) . . ?
O5 C21 C22A 108.0(4) . . ?
C23 C22 C21 125.3(4) . . ?
C23 C22 O6 124.7(7) . . ?
C21 C22 O6 109.7(5) . . ?
O6A C22A C23A 131(2) . . ?
O6A C22A C21 109.0(11) . . ?
C23A C22A C21 117.8(9) . . ?
C22 C23 C18 115.6(6) . . ?
C22 C23 H23 122.2 . . ?
C18 C23 H23 122.2 . . ?
C22A C23A C18 119.5(14) . . ?
C22A C23A H23A 120.2 . . ?
C18 C23A H23A 120.2 . . ?
O6 C24 O5 108.9(3) . . ?
O6 C24 H24A 109.9 . . ?
O5 C24 H24A 109.9 . . ?
O6 C24 H24B 109.9 . . ?
O5 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O6A C24A O5 105.8(5) . . ?
O6A C24A H24C 110.6 . . ?
O5 C24A H24C 110.6 . . ?
O6A C24A H24D 110.6 . . ?
O5 C24A H24D 110.6 . . ?
H24C C24A H24D 108.7 . . ?
C26 O8 C27 117.60(18) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O7 C26 O8 123.8(2) . . ?
O7 C26 C25 124.5(2) . . ?
O8 C26 C25 111.7(2) . . ?
O8 C27 C28 109.30(19) . . ?
O8 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
O8 C27 H27B 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 N1 C2 32.6(2) . . . . ?
O2 S1 N1 C2 168.36(17) . . . . ?
C1 S1 N1 C2 -80.4(2) . . . . ?
O1 S1 C1 F2 -178.84(18) . . . . ?
O2 S1 C1 F2 51.0(2) . . . . ?
N1 S1 C1 F2 -63.3(2) . . . . ?
O1 S1 C1 F3 60.6(3) . . . . ?
O2 S1 C1 F3 -69.6(3) . . . . ?
N1 S1 C1 F3 176.1(2) . . . . ?
O1 S1 C1 F1 -59.7(2) . . . . ?
O2 S1 C1 F1 170.2(2) . . . . ?
N1 S1 C1 F1 55.9(2) . . . . ?
S1 N1 C2 C3 -126.57(17) . . . . ?
N1 C2 C3 C4 59.8(2) . . . . ?
N1 C2 C3 Br1 -65.4(2) . . . . ?
N1 C2 C3 Br1A -53.3(2) . . . . ?
C5 O3 C4 C12 85.4(2) . . . . ?
C5 O3 C4 C3 -153.78(16) . . . . ?
C2 C3 C4 O3 59.1(2) . . . . ?
Br1 C3 C4 O3 -175.72(14) . . . . ?
Br1A C3 C4 O3 174.47(18) . . . . ?
C2 C3 C4 C12 175.96(16) . . . . ?
Br1 C3 C4 C12 -58.9(2) . . . . ?
Br1A C3 C4 C12 -68.7(2) . . . . ?
C4 O3 C5 O4 6.6(3) . . . . ?
C4 O3 C5 C6 -171.70(16) . . . . ?
O4 C5 C6 C7 25.4(3) . . . . ?
O3 C5 C6 C7 -156.24(19) . . . . ?
O4 C5 C6 C11 -152.8(2) . . . . ?
O3 C5 C6 C11 25.5(3) . . . . ?
C11 C6 C7 C8 0.2(3) . . . . ?
C5 C6 C7 C8 -178.0(2) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C9 C10 C11 C6 1.7(4) . . . . ?
C7 C6 C11 C10 -1.3(3) . . . . ?
C5 C6 C11 C10 176.9(2) . . . . ?
O3 C4 C12 C13 -122.3(2) . . . . ?
C3 C4 C12 C13 124.2(2) . . . . ?
O3 C4 C12 C17 55.2(3) . . . . ?
C3 C4 C12 C17 -58.3(3) . . . . ?
C17 C12 C13 C14 -1.4(3) . . . . ?
C4 C12 C13 C14 176.1(2) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C13 C14 C15 C18 -178.7(2) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C18 C15 C16 C17 178.4(2) . . . . ?
C15 C16 C17 C12 0.1(4) . . . . ?
C13 C12 C17 C16 1.1(4) . . . . ?
C4 C12 C17 C16 -176.5(2) . . . . ?
C14 C15 C18 C19 -5.1(3) . . . . ?
C16 C15 C18 C19 175.4(2) . . . . ?
C14 C15 C18 C23A -170.5(6) . . . . ?
C16 C15 C18 C23A 10.1(6) . . . . ?
C14 C15 C18 C23 167.5(4) . . . . ?
C16 C15 C18 C23 -11.9(4) . . . . ?
C23A C18 C19 C20 -13.9(6) . . . . ?
C23 C18 C19 C20 7.7(5) . . . . ?
C15 C18 C19 C20 -179.6(2) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C19 C20 C21 C22 -5.5(7) . . . . ?
C19 C20 C21 O5 -178.2(2) . . . . ?
C19 C20 C21 C22A 9.6(13) . . . . ?
C24A O5 C21 C20 -156.9(6) . . . . ?
C24 O5 C21 C20 -179.9(4) . . . . ?
C24A O5 C21 C22 29.8(7) . . . . ?
C24 O5 C21 C22 6.7(6) . . . . ?
C24A O5 C21 C22A 16.2(12) . . . . ?
C24 O5 C21 C22A -6.9(11) . . . . ?
C20 C21 C22 C23 4.2(12) . . . . ?
O5 C21 C22 C23 178.2(7) . . . . ?
C22A C21 C22 C23 -101(3) . . . . ?
C20 C21 C22 O6 -169.4(4) . . . . ?
O5 C21 C22 O6 4.5(8) . . . . ?
C22A C21 C22 O6 85.7(18) . . . . ?
C24 O6 C22 C23 172.5(8) . . . . ?
C24 O6 C22 C21 -13.7(8) . . . . ?
C24A O6A C22A C23A 164.8(19) . . . . ?
C24A O6A C22A C21 2(2) . . . . ?
C20 C21 C22A O6A 161.8(10) . . . . ?
C22 C21 C22A O6A -115(3) . . . . ?
O5 C21 C22A O6A -11.8(19) . . . . ?
C20 C21 C22A C23A -4(2) . . . . ?
C22 C21 C22A C23A 79(2) . . . . ?
O5 C21 C22A C23A -177.4(15) . . . . ?
C21 C22 C23 C18 3.1(12) . . . . ?
O6 C22 C23 C18 175.9(7) . . . . ?
C19 C18 C23 C22 -8.7(7) . . . . ?
C23A C18 C23 C22 83(2) . . . . ?
C15 C18 C23 C22 178.4(6) . . . . ?
O6A C22A C23A C18 -173.0(17) . . . . ?
C21 C22A C23A C18 -11(2) . . . . ?
C19 C18 C23A C22A 19.6(15) . . . . ?
C23 C18 C23A C22A -79(2) . . . . ?
C15 C18 C23A C22A -174.5(13) . . . . ?
C22 O6 C24 O5 17.8(6) . . . . ?
C21 O5 C24 O6 -15.7(4) . . . . ?
C24A O5 C24 O6 -106.3(10) . . . . ?
C22A O6A C24A O5 8.3(15) . . . . ?
C21 O5 C24A O6A -15.0(8) . . . . ?
C24 O5 C24A O6A 80.4(9) . . . . ?
C27 O8 C26 O7 7.9(3) . . . . ?
C27 O8 C26 C25 -173.43(19) . . . . ?
C26 O8 C27 C28 105.1(2) . . . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O7 0.80(3) 2.07(3) 2.846(3) 164(3) .
_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.045
_iucr_refine_instruction_details 
;
TITL TANG12 IN P21 #4
CELL 1.54178 11.6633 5.8218 21.5663 90 100.894 90
ZERR 2 0.0037 0.0024 0.0081 0 0.023 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H Br F N O S
UNIT 56 54 2 6 2 16 2
SADI 0.005 O6 C24 O6A C24A
SADI 0.005 O5 C24 O5 C24A
SADI 0.005 C23A C18 C23 C18
SADI 0.005 O6A C22 O6 C22A
SADI 0.005 C23A C22 C23 C22A
EADP C24 C24A
EADP C23A C23
EADP Br1A Br1
EADP C22A C22
L.S. 12
PLAN 5
SIZE 0.133 0.552 0.177
TEMP -173.15
HTAB N1 O7
BOND $H
CONF
HTAB
WPDB -2
fmap 2
acta 134
TWIN -1 0 0 0 -1 0 0 0 -1 2
OMIT 2 2 1
OMIT -3 0 8
OMIT -3 0 9
OMIT -5 0 6
OMIT -4 0 8
OMIT -3 0 10
WGHT 0.030700 0.796700
EXTI 0.000498
BASF 0.00570
FVAR 0.66601 0.65250 0.78054
PART 1
BR1 3 0.636093 0.380829 0.669447 31.00000 0.03651 0.04128 =
0.02311 -0.01077 0.01212 -0.01504
PART 0
PART 2
BR1A 3 0.624121 0.448027 0.670014 -31.00000 0.03651 0.04128 =
0.02311 -0.01077 0.01212 -0.01504
PART 0
S1 7 0.585473 0.782421 0.856814 11.00000 0.03045 0.02399 =
0.05803 -0.00991 0.02106 -0.00714
F1 4 0.547387 0.430169 0.924695 11.00000 0.06301 0.09206 =
0.05059 0.04369 0.02879 0.02480
F2 4 0.392731 0.602931 0.878500 11.00000 0.03299 0.05746 =
0.04611 0.00829 0.01781 -0.00835
F3 4 0.498330 0.755768 0.959047 11.00000 0.08940 0.16415 =
0.05725 -0.06460 0.03932 -0.01444
O1 6 0.699994 0.803309 0.893357 11.00000 0.03896 0.07265 =
0.08468 -0.05135 0.01969 -0.02130
O2 6 0.516002 0.976573 0.833742 11.00000 0.05759 0.02209 =
0.15604 0.01247 0.06563 0.00226
O3 6 0.890762 0.627899 0.812001 11.00000 0.02045 0.01980 =
0.02869 0.00585 0.00452 0.00224
O4 6 0.907424 1.013915 0.813343 11.00000 0.03899 0.02081 =
0.04300 0.00523 0.00337 0.00274
O5 6 1.367737 0.567925 0.451402 11.00000 0.04768 0.05705 =
0.03580 0.01004 0.02659 0.00377
PART 1
O6 6 1.398428 0.325584 0.539627 21.00000 0.03856 0.05268 =
0.03497 0.01406 0.02246 0.01732
PART 0
PART 2
O6A 6 1.343844 0.257507 0.512653 -21.00000 0.04821 0.03390 =
0.05338 -0.00195 0.03176 0.00253
PART 0
N1 5 0.588552 0.614461 0.800079 11.00000 0.02070 0.03957 =
0.02232 0.00867 0.00697 0.00664
H1 2 0.528480 0.613124 0.775418 11.00000 0.04536
C1 1 0.499850 0.634791 0.908216 11.00000 0.04148 0.05644 =
0.02461 -0.00644 0.01827 -0.00159
C2 1 0.668347 0.419388 0.803827 11.00000 0.02326 0.02425 =
0.02231 0.00473 0.00619 -0.00179
AFIX 23
H2A 2 0.622894 0.274969 0.801351 11.00000 -1.20000
H2B 2 0.722508 0.422253 0.845131 11.00000 -1.20000
AFIX 0
C3 1 0.738869 0.422262 0.751147 11.00000 0.02292 0.02628 =
0.02457 0.00175 0.00666 0.00158
PART 1
AFIX 13
H3A 2 0.792412 0.286659 0.757864 31.00000 -1.20000
AFIX 13
PART 0
PART 2
H3B 2 0.786416 0.279000 0.751903 -31.00000 -1.20000
AFIX 0
PART 0
C4 1 0.814940 0.634894 0.750032 11.00000 0.01983 0.02263 =
0.02747 0.00445 0.00555 0.00437
AFIX 13
H4 2 0.766015 0.777157 0.745383 11.00000 -1.20000
AFIX 0
C5 1 0.933954 0.828670 0.836148 11.00000 0.02552 0.01707 =
0.03082 0.00117 0.01357 0.00186
C6 1 1.023262 0.792284 0.894945 11.00000 0.02259 0.02321 =
0.02861 0.00266 0.01077 -0.00025
C7 1 1.046299 0.968501 0.939067 11.00000 0.03920 0.02344 =
0.03778 -0.00184 0.01678 -0.00181
AFIX 43
H7 2 1.003864 1.108444 0.932405 11.00000 -1.20000
AFIX 0
C8 1 1.131541 0.939317 0.992913 11.00000 0.04841 0.03734 =
0.02870 -0.00696 0.00998 -0.01164
AFIX 43
H8 2 1.146826 1.059044 1.023283 11.00000 -1.20000
AFIX 0
C9 1 1.194156 0.736936 1.002469 11.00000 0.03696 0.04272 =
0.02770 0.00341 0.00238 -0.01280
AFIX 43
H9 2 1.252588 0.718343 1.039301 11.00000 -1.20000
AFIX 0
C10 1 1.172206 0.561147 0.958670 11.00000 0.02866 0.03035 =
0.04130 0.00458 0.00322 0.00042
AFIX 43
H10 2 1.216188 0.422989 0.965142 11.00000 -1.20000
AFIX 0
C11 1 1.085717 0.587023 0.905198 11.00000 0.02650 0.02457 =
0.03243 -0.00142 0.00571 -0.00080
AFIX 43
H11 2 1.069109 0.464976 0.875623 11.00000 -1.20000
AFIX 0
C12 1 0.890544 0.627536 0.700436 11.00000 0.01722 0.02594 =
0.02978 0.00469 0.00643 0.00049
C13 1 0.887030 0.796854 0.655590 11.00000 0.02665 0.02413 =
0.02842 0.00517 0.00545 0.00646
AFIX 43
H13 2 0.832210 0.918507 0.653778 11.00000 -1.20000
AFIX 0
C14 1 0.962583 0.792254 0.612927 11.00000 0.03537 0.02714 =
0.02620 0.01015 0.01014 0.00601
AFIX 43
H14 2 0.958649 0.911859 0.582631 11.00000 -1.20000
AFIX 0
C15 1 1.043879 0.616962 0.613426 11.00000 0.01651 0.02572 =
0.02289 0.00241 0.00202 -0.00313
C16 1 1.045147 0.443944 0.658305 11.00000 0.03156 0.03769 =
0.04801 0.02162 0.02151 0.01864
AFIX 43
H16 2 1.098563 0.320042 0.659642 11.00000 -1.20000
AFIX 0
C17 1 0.970070 0.449269 0.700941 11.00000 0.03770 0.03698 =
0.04858 0.02664 0.02420 0.01649
AFIX 43
H17 2 0.972939 0.329191 0.731023 11.00000 -1.20000
AFIX 0
C18 1 1.127284 0.612270 0.568807 11.00000 0.02109 0.02619 =
0.02182 -0.00023 0.00320 -0.00504
C19 1 1.122219 0.772848 0.521186 11.00000 0.02182 0.04518 =
0.04041 0.01976 0.00911 0.00750
AFIX 43
H19 2 1.064187 0.889194 0.517300 11.00000 -1.20000
AFIX 0
C20 1 1.199143 0.771755 0.478207 11.00000 0.02591 0.05288 =
0.03024 0.01881 0.00529 -0.00106
AFIX 43
H20 2 1.193780 0.883233 0.445617 11.00000 -1.20000
AFIX 0
C21 1 1.280778 0.605218 0.485425 11.00000 0.02933 0.03944 =
0.02128 -0.00103 0.00872 -0.00846
PART 1
C22 1 1.292739 0.459096 0.535812 21.00000 0.05926 0.01943 =
0.05045 0.00226 0.03569 0.00441
PART 0
PART 2
C22A 1 1.280354 0.415681 0.527698 -21.00000 0.05926 0.01943 =
0.05045 0.00226 0.03569 0.00441
PART 0
PART 1
C23 1 1.223035 0.455667 0.579543 21.00000 0.03614 0.02224 =
0.02771 0.00190 0.01415 0.00037
AFIX 43
H23 2 1.237072 0.355601 0.614965 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C23A 1 1.195524 0.413080 0.565128 -21.00000 0.03614 0.02224 =
0.02771 0.00190 0.01415 0.00037
AFIX 43
H23A 2 1.183390 0.278786 0.588067 -21.00000 -1.20000
AFIX 0
PART 0
PART 1
C24 1 1.429258 0.366088 0.479454 21.00000 0.05255 0.04483 =
0.03105 -0.00748 0.02653 0.00249
AFIX 23
H24A 2 1.407753 0.231437 0.451651 21.00000 -1.20000
H24B 2 1.514572 0.390092 0.484632 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C24A 1 1.395185 0.327843 0.460640 -21.00000 0.05255 0.04483 =
0.03105 -0.00748 0.02653 0.00249
AFIX 23
H24C 2 1.362191 0.238827 0.422299 -21.00000 -1.20000
H24D 2 1.480788 0.304491 0.470290 -21.00000 -1.20000
AFIX 0
PART 0
O7 6 0.356923 0.666681 0.730743 11.00000 0.03236 0.08019 =
0.03350 0.02237 0.00996 0.02544
O8 6 0.247169 0.980842 0.704185 11.00000 0.03478 0.03201 =
0.03596 0.00346 0.01236 -0.00100
C25 1 0.395677 0.909477 0.647084 11.00000 0.03245 0.07178 =
0.03435 0.00009 0.00981 -0.01480
AFIX 137
H25A 2 0.342065 0.899333 0.606295 11.00000 -1.50000
H25B 2 0.462731 0.808272 0.646836 11.00000 -1.50000
H25C 2 0.422877 1.068197 0.654387 11.00000 -1.50000
AFIX 0
C26 1 0.333531 0.837042 0.698669 11.00000 0.01899 0.05530 =
0.02473 -0.00032 -0.00083 -0.00530
C27 1 0.187363 0.945795 0.756998 11.00000 0.02924 0.03022 =
0.03781 0.00112 0.01350 -0.00041
AFIX 23
H27A 2 0.205820 0.791230 0.775324 11.00000 -1.20000
H27B 2 0.101864 0.955874 0.742078 11.00000 -1.20000
AFIX 0
C28 1 0.226076 1.125643 0.806170 11.00000 0.03210 0.04496 =
0.04752 -0.00909 0.01464 -0.00052
AFIX 137
H28A 2 0.182373 1.108495 0.840495 11.00000 -1.50000
H28B 2 0.211460 1.278358 0.787208 11.00000 -1.50000
H28C 2 0.309724 1.107740 0.822978 11.00000 -1.50000
HKLF 4
END
;
# File processed with modiCIFer (v.3-27-2007). I.A.Guzei, UW-Madison.
_VRF_PLAT_230                    
;
PROBLEM:
PLAT230_ALERT_2_B Hirshfeld Test Diff for Br1A -- C3 .. 9.7 su
ANSWER:
Atom Br1a is the minor component of a disorder atom; this minor component
is present 22% of the time and the ALERT is due to the fact
that the atom C3 bearing atom Br1A was refined with just one orientation
of its thermal ellipsoid. This ALERT does not invalidate the results
of the refinement.
;