# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zhuyy_0113_1
_database_code_depnum_ccdc_archive 'CCDC 1535827'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;
_audit_creation_date             2017-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H17 Cl F3 N3 O7 S'
_chemical_formula_sum            'C24 H17 Cl F3 N3 O7 S'
_chemical_formula_weight         583.92
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   9.6118(5)
_cell_length_b                   9.9839(5)
_cell_length_c                   26.2874(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2522.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1625
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      25.6450
_cell_measurement_theta_min      3.7470
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6105
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.71
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9939
_diffrn_measured_fraction_theta_max 0.7469
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00   84.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  178.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega   70.00  105.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867 -178.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   41.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -99.0000    0.0000 61
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0698304000
_diffrn_orient_matrix_UB_12      0.0181369000
_diffrn_orient_matrix_UB_13      -0.0054453000
_diffrn_orient_matrix_UB_21      -0.0105258000
_diffrn_orient_matrix_UB_22      -0.0630781000
_diffrn_orient_matrix_UB_23      -0.0118829000
_diffrn_orient_matrix_UB_31      -0.0215747000
_diffrn_orient_matrix_UB_32      -0.0274046000
_diffrn_orient_matrix_UB_33      0.0235503000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3385
_reflns_number_total             4290
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(9)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0394P)²+0.2110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1086
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C20(H20), C21(H21), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cl1 Cl 0.14624(13) 0.37739(10) 0.05379(4) 0.0774(4) Uani 1 d . . .
S1 S 0.33063(11) 0.92402(9) 0.03795(3) 0.0494(2) Uani 1 d . . .
F1 F -0.1108(2) 0.8868(3) 0.07568(9) 0.0698(7) Uani 1 d . . .
F2 F -0.0305(2) 1.0103(3) 0.01644(7) 0.0842(9) Uani 1 d . . .
F3 F -0.1145(3) 1.0989(3) 0.08428(9) 0.0754(7) Uani 1 d . . .
O1 O 0.2224(5) 1.1781(3) 0.16477(13) 0.0913(11) Uani 1 d . . .
O2 O 0.0143(4) 1.1746(4) 0.19463(12) 0.1033(13) Uani 1 d . . .
O3 O 0.4142(3) 0.8070(4) 0.23119(10) 0.0828(11) Uani 1 d . . .
O4 O 0.7910(5) 0.9117(5) 0.22443(16) 0.1224(15) Uani 1 d . . .
O5 O 0.7901(6) 0.7054(5) 0.20557(16) 0.1425(19) Uani 1 d . . .
O6 O 0.3234(3) 1.0639(3) 0.02666(9) 0.0610(7) Uani 1 d . . .
O7 O 0.3434(3) 0.8275(3) -0.00160(8) 0.0690(8) Uani 1 d . . .
N1 N 0.1852(3) 0.8886(3) 0.06996(9) 0.0404(6) Uani 1 d . . .
N2 N 0.1089(5) 1.1264(4) 0.17118(12) 0.0638(10) Uani 1 d . . .
N3 N 0.7523(4) 0.8193(5) 0.19936(15) 0.0759(11) Uani 1 d . . .
C1 C 0.1022(3) 0.9960(3) 0.09134(11) 0.0380(7) Uani 1 d . . .
H1 H 0.1486 1.0810 0.0835 0.046 Uiso 1 calc . . R
C2 C 0.0874(4) 0.9858(3) 0.14976(11) 0.0395(8) Uani 1 d . . .
H2 H -0.0068 0.9551 0.1581 0.047 Uiso 1 calc . . R
C3 C 0.1929(4) 0.8907(3) 0.17335(10) 0.0384(8) Uani 1 d . . .
H3 H 0.2854 0.9251 0.1647 0.046 Uiso 1 calc . . R
C4 C 0.1773(4) 0.7572(3) 0.14670(11) 0.0360(7) Uani 1 d . . .
C5 C 0.1744(4) 0.7599(3) 0.09349(11) 0.0385(7) Uani 1 d . . .
C6 C 0.1627(4) 0.6443(3) 0.06481(13) 0.0468(8) Uani 1 d . . .
H6 H 0.1587 0.6482 0.0295 0.056 Uiso 1 calc . . R
C7 C 0.1570(4) 0.5231(3) 0.08992(14) 0.0520(9) Uani 1 d . . .
C8 C 0.1574(4) 0.5162(3) 0.14235(14) 0.0535(9) Uani 1 d . . .
H8 H 0.1510 0.4337 0.1587 0.064 Uiso 1 calc . . R
C9 C 0.1673(4) 0.6335(3) 0.17058(13) 0.0497(9) Uani 1 d . . .
H9 H 0.1673 0.6291 0.2059 0.060 Uiso 1 calc . . R
C10 C 0.1835(4) 0.8883(4) 0.23157(10) 0.0409(8) Uani 1 d . . .
H10A H 0.1570 0.9766 0.2435 0.049 Uiso 1 calc . . R
H10B H 0.1111 0.8261 0.2417 0.049 Uiso 1 calc . . R
C11 C 0.3172(4) 0.8485(4) 0.25644(12) 0.0472(9) Uani 1 d . . .
C12 C 0.3318(4) 0.8614(4) 0.31291(12) 0.0447(8) Uani 1 d . . .
C13 C 0.4627(5) 0.8490(4) 0.33434(15) 0.0617(11) Uani 1 d . . .
H13 H 0.5400 0.8336 0.3139 0.074 Uiso 1 calc . . R
C14 C 0.4774(5) 0.8599(5) 0.38671(15) 0.0669(12) Uani 1 d . . .
H14 H 0.5653 0.8526 0.4013 0.080 Uiso 1 calc . . R
C15 C 0.3652(5) 0.8809(5) 0.41682(14) 0.0714(13) Uani 1 d . . .
H15 H 0.3763 0.8852 0.4519 0.086 Uiso 1 calc . . R
C16 C 0.2358(5) 0.8958(5) 0.39606(13) 0.0685(13) Uani 1 d . . .
H16 H 0.1596 0.9119 0.4170 0.082 Uiso 1 calc . . R
C17 C 0.2180(4) 0.8869(4) 0.34346(12) 0.0528(10) Uani 1 d . . .
H17 H 0.1303 0.8980 0.3291 0.063 Uiso 1 calc . . R
C18 C -0.0397(4) 0.9978(4) 0.06639(12) 0.0492(9) Uani 1 d . . .
C19 C 0.4649(4) 0.8953(4) 0.08227(13) 0.0473(9) Uani 1 d . . .
C20 C 0.5139(4) 0.7652(4) 0.08970(15) 0.0565(10) Uani 1 d . . .
H20 H 0.4827 0.6954 0.0693 0.068 Uiso 1 calc . . R
C21 C 0.6100(4) 0.7418(4) 0.12806(16) 0.0608(11) Uani 1 d . . .
H21 H 0.6449 0.6562 0.1336 0.073 Uiso 1 calc . . R
C22 C 0.6521(4) 0.8458(4) 0.15728(14) 0.0572(10) Uani 1 d . . .
C23 C 0.6092(4) 0.9754(4) 0.14973(16) 0.0594(11) Uani 1 d . . .
H23 H 0.6436 1.0449 0.1696 0.071 Uiso 1 calc . . R
C24 C 0.5130(4) 0.9995(4) 0.11158(15) 0.0572(10) Uani 1 d . . .
H24 H 0.4810 1.0861 0.1058 0.069 Uiso 1 calc . . R


_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
Cl1 C7 1.740(3) . ?
S1 O6 1.429(3) . ?
S1 O7 1.423(3) . ?
S1 N1 1.670(3) . ?
S1 C19 1.762(4) . ?
F1 C18 1.325(4) . ?
F2 C18 1.322(4) . ?
F3 C18 1.326(4) . ?
O1 N2 1.219(5) . ?
O2 N2 1.199(5) . ?
O3 C11 1.218(4) . ?
O4 N3 1.193(5) . ?
O5 N3 1.205(6) . ?
N1 C1 1.450(4) . ?
N1 C5 1.430(4) . ?
N2 C2 1.526(5) . ?
N3 C22 1.490(5) . ?
C1 H1 0.9800 . ?
C1 C2 1.546(4) . ?
C1 C18 1.514(5) . ?
C2 H2 0.9800 . ?
C2 C3 1.521(5) . ?
C3 H3 0.9800 . ?
C3 C4 1.513(4) . ?
C3 C10 1.533(4) . ?
C4 C5 1.399(4) . ?
C4 C9 1.388(4) . ?
C5 C6 1.383(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(5) . ?
C7 C8 1.380(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(5) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.496(5) . ?
C11 C12 1.497(4) . ?
C12 C13 1.384(5) . ?
C12 C17 1.380(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.355(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(5) . ?
C17 H17 0.9300 . ?
C19 C20 1.395(5) . ?
C19 C24 1.374(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.354(5) . ?
C22 C23 1.372(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9300 . ?

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
O6 S1 N1 105.74(16) . . ?
O6 S1 C19 109.38(19) . . ?
O7 S1 O6 120.94(16) . . ?
O7 S1 N1 107.29(17) . . ?
O7 S1 C19 108.02(18) . . ?
N1 S1 C19 104.22(14) . . ?
C1 N1 S1 119.9(2) . . ?
C5 N1 S1 118.0(2) . . ?
C5 N1 C1 117.2(2) . . ?
O1 N2 C2 117.4(4) . . ?
O2 N2 O1 125.4(4) . . ?
O2 N2 C2 117.1(4) . . ?
O4 N3 O5 124.1(5) . . ?
O4 N3 C22 118.3(5) . . ?
O5 N3 C22 117.6(5) . . ?
N1 C1 H1 108.0 . . ?
N1 C1 C2 112.8(3) . . ?
N1 C1 C18 109.6(3) . . ?
C2 C1 H1 108.0 . . ?
C18 C1 H1 108.0 . . ?
C18 C1 C2 110.4(3) . . ?
N2 C2 C1 107.0(3) . . ?
N2 C2 H2 109.2 . . ?
C1 C2 H2 109.2 . . ?
C3 C2 N2 109.5(3) . . ?
C3 C2 C1 112.6(3) . . ?
C3 C2 H2 109.2 . . ?
C2 C3 H3 106.9 . . ?
C2 C3 C10 112.1(3) . . ?
C4 C3 C2 107.2(3) . . ?
C4 C3 H3 106.9 . . ?
C4 C3 C10 116.3(3) . . ?
C10 C3 H3 106.9 . . ?
C5 C4 C3 116.6(3) . . ?
C9 C4 C3 125.5(3) . . ?
C9 C4 C5 117.9(3) . . ?
C4 C5 N1 116.6(3) . . ?
C6 C5 N1 121.3(3) . . ?
C6 C5 C4 122.0(3) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.3(3) . . ?
C7 C6 H6 120.8 . . ?
C6 C7 Cl1 118.3(3) . . ?
C8 C7 Cl1 120.2(3) . . ?
C8 C7 C6 121.4(3) . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C4 C9 C8 120.9(3) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C3 C10 H10A 109.0 . . ?
C3 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 C3 112.9(3) . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
O3 C11 C10 120.7(3) . . ?
O3 C11 C12 119.9(3) . . ?
C10 C11 C12 119.4(3) . . ?
C13 C12 C11 118.8(3) . . ?
C17 C12 C11 121.2(3) . . ?
C17 C12 C13 120.0(3) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 119.4(4) . . ?
C12 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
F1 C18 F3 107.0(3) . . ?
F1 C18 C1 112.0(3) . . ?
F2 C18 F1 107.3(3) . . ?
F2 C18 F3 108.5(3) . . ?
F2 C18 C1 111.8(3) . . ?
F3 C18 C1 110.1(3) . . ?
C20 C19 S1 119.4(3) . . ?
C24 C19 S1 119.6(3) . . ?
C24 C19 C20 120.8(4) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.9(4) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(4) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 N3 118.5(4) . . ?
C21 C22 C23 123.4(4) . . ?
C23 C22 N3 118.0(4) . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 118.0(4) . . ?
C24 C23 H23 121.0 . . ?
C19 C24 C23 119.9(4) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?

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
Cl1 C7 C8 C9 179.4(3) . . . . ?
S1 N1 C1 C2 -120.0(3) . . . . ?
S1 N1 C1 C18 116.7(3) . . . . ?
S1 N1 C5 C4 110.9(3) . . . . ?
S1 N1 C5 C6 -68.8(4) . . . . ?
S1 C19 C20 C21 -173.9(3) . . . . ?
S1 C19 C24 C23 174.0(3) . . . . ?
O1 N2 C2 C1 -63.2(4) . . . . ?
O1 N2 C2 C3 59.2(4) . . . . ?
O2 N2 C2 C1 119.6(3) . . . . ?
O2 N2 C2 C3 -118.0(4) . . . . ?
O3 C11 C12 C13 11.5(6) . . . . ?
O3 C11 C12 C17 -169.3(4) . . . . ?
O4 N3 C22 C21 178.7(4) . . . . ?
O4 N3 C22 C23 -0.3(6) . . . . ?
O5 N3 C22 C21 -0.7(6) . . . . ?
O5 N3 C22 C23 -179.6(5) . . . . ?
O6 S1 N1 C1 -15.4(3) . . . . ?
O6 S1 N1 C5 -170.0(2) . . . . ?
O6 S1 C19 C20 -164.5(3) . . . . ?
O6 S1 C19 C24 20.1(3) . . . . ?
O7 S1 N1 C1 -145.7(2) . . . . ?
O7 S1 N1 C5 59.7(3) . . . . ?
O7 S1 C19 C20 -31.1(3) . . . . ?
O7 S1 C19 C24 153.5(3) . . . . ?
N1 S1 C19 C20 82.8(3) . . . . ?
N1 S1 C19 C24 -92.6(3) . . . . ?
N1 C1 C2 N2 136.1(3) . . . . ?
N1 C1 C2 C3 15.8(4) . . . . ?
N1 C1 C18 F1 63.4(3) . . . . ?
N1 C1 C18 F2 -57.0(4) . . . . ?
N1 C1 C18 F3 -177.6(3) . . . . ?
N1 C5 C6 C7 178.0(3) . . . . ?
N2 C2 C3 C4 -173.9(3) . . . . ?
N2 C2 C3 C10 57.3(4) . . . . ?
N3 C22 C23 C24 -178.2(3) . . . . ?
C1 N1 C5 C4 -44.4(5) . . . . ?
C1 N1 C5 C6 136.0(3) . . . . ?
C1 C2 C3 C4 -55.0(4) . . . . ?
C1 C2 C3 C10 176.2(3) . . . . ?
C2 C1 C18 F1 -61.3(4) . . . . ?
C2 C1 C18 F2 178.2(3) . . . . ?
C2 C1 C18 F3 57.6(4) . . . . ?
C2 C3 C4 C5 48.6(4) . . . . ?
C2 C3 C4 C9 -132.2(4) . . . . ?
C2 C3 C10 C11 -154.5(3) . . . . ?
C3 C4 C5 N1 -0.6(5) . . . . ?
C3 C4 C5 C6 179.0(3) . . . . ?
C3 C4 C9 C8 -178.1(4) . . . . ?
C3 C10 C11 O3 -8.5(5) . . . . ?
C3 C10 C11 C12 170.7(3) . . . . ?
C4 C3 C10 C11 81.7(4) . . . . ?
C4 C5 C6 C7 -1.6(6) . . . . ?
C5 N1 C1 C2 34.8(4) . . . . ?
C5 N1 C1 C18 -88.6(3) . . . . ?
C5 C4 C9 C8 1.1(6) . . . . ?
C5 C6 C7 Cl1 -178.6(3) . . . . ?
C5 C6 C7 C8 2.5(6) . . . . ?
C6 C7 C8 C9 -1.7(6) . . . . ?
C7 C8 C9 C4 -0.2(6) . . . . ?
C9 C4 C5 N1 -179.9(3) . . . . ?
C9 C4 C5 C6 -0.2(6) . . . . ?
C10 C3 C4 C5 175.0(3) . . . . ?
C10 C3 C4 C9 -5.8(5) . . . . ?
C10 C11 C12 C13 -167.8(4) . . . . ?
C10 C11 C12 C17 11.4(5) . . . . ?
C11 C12 C13 C14 -179.5(4) . . . . ?
C11 C12 C17 C16 178.8(4) . . . . ?
C12 C13 C14 C15 0.7(7) . . . . ?
C13 C12 C17 C16 -2.0(6) . . . . ?
C13 C14 C15 C16 -2.0(8) . . . . ?
C14 C15 C16 C17 1.2(8) . . . . ?
C15 C16 C17 C12 0.7(7) . . . . ?
C17 C12 C13 C14 1.2(6) . . . . ?
C18 C1 C2 N2 -100.9(4) . . . . ?
C18 C1 C2 C3 138.8(3) . . . . ?
C19 S1 N1 C1 99.9(3) . . . . ?
C19 S1 N1 C5 -54.7(3) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C19 C24 C23 -1.3(5) . . . . ?
C20 C21 C22 N3 178.3(3) . . . . ?
C20 C21 C22 C23 -2.8(6) . . . . ?
C21 C22 C23 C24 2.9(6) . . . . ?
C22 C23 C24 C19 -0.8(5) . . . . ?
C24 C19 C20 C21 1.5(6) . . . . ?

_olex2_date_sample_data_collection 2017-01-13
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zhuyy_0113_2
_database_code_depnum_ccdc_archive 'CCDC 1535828'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;
_audit_creation_date             2017-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H17 Br F3 N3 O7 S'
_chemical_formula_sum            'C24 H17 Br F3 N3 O7 S'
_chemical_formula_weight         628.38
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   9.9489(7)
_cell_length_b                   10.0773(5)
_cell_length_c                   51.389(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5152.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1730
_cell_measurement_temperature    292.65(16)
_cell_measurement_theta_max      25.4660
_cell_measurement_theta_min      3.7800
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.1123
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            10558
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.45
_diffrn_ambient_temperature      292.65(16)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9526
_diffrn_measured_fraction_theta_max 0.6752
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   44.00   69.50   0.7500   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  178.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00   51.50   0.7500   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -38.0000 -180.0000 126
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0680025000
_diffrn_orient_matrix_UB_12      0.0211871000
_diffrn_orient_matrix_UB_13      0.0001865000
_diffrn_orient_matrix_UB_21      0.0188236000
_diffrn_orient_matrix_UB_22      0.0572808000
_diffrn_orient_matrix_UB_23      0.0071391000
_diffrn_orient_matrix_UB_31      0.0102973000
_diffrn_orient_matrix_UB_32      0.0349775000
_diffrn_orient_matrix_UB_33      -0.0118102000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4896
_reflns_number_total             7979
_reflns_odcompleteness_completeness 95.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(15)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         7979
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0263P)²+4.8595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1490
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C33(H33), C34(H34), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C37(H37), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C46(H46), C47(H47)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Br1 Br 0.40797(16) 0.60488(11) 0.869138(18) 0.0837(4) Uani 1 d . . .
S1 S 0.2850(3) 0.6485(2) 0.63980(4) 0.0452(6) Uani 1 d . . .
F1 F -0.1210(7) 0.7055(7) 0.66111(12) 0.0799(19) Uani 1 d . . .
F2 F -0.0910(7) 0.9167(6) 0.66329(12) 0.095(2) Uani 1 d . . .
F3 F -0.0266(7) 0.8104(6) 0.62938(11) 0.080(2) Uani 1 d . . .
O1 O 0.4328(8) 0.6829(11) 0.73852(12) 0.104(3) Uani 1 d . . .
O2 O 0.2118(9) 0.9964(6) 0.69659(16) 0.079(3) Uani 1 d . . .
O3 O 0.0238(10) 0.9965(7) 0.71795(15) 0.078(3) Uani 1 d . . .
O4 O 0.7819(10) 0.7432(10) 0.72291(17) 0.100(3) Uani 1 d . . .
O5 O 0.7636(13) 0.5314(11) 0.7257(2) 0.155(6) Uani 1 d . . .
O6 O 0.2785(7) 0.5240(6) 0.62578(12) 0.0619(19) Uani 1 d . . .
O7 O 0.2828(7) 0.7718(6) 0.62618(12) 0.064(2) Uani 1 d . . .
N1 N 0.1540(7) 0.6539(6) 0.65980(11) 0.0343(16) Uani 1 d . . .
N2 N 0.1111(10) 0.9439(7) 0.70453(15) 0.048(2) Uani 1 d . . .
N3 N 0.7335(10) 0.6390(13) 0.71612(17) 0.073(3) Uani 1 d . . .
C1 C 0.2414(11) 0.6996(9) 0.79794(16) 0.050(3) Uani 1 d . . .
H1 H 0.1573 0.7246 0.7917 0.060 Uiso 1 calc . . R
C2 C 0.2639(12) 0.6786(8) 0.82435(15) 0.055(3) Uani 1 d . . .
H2 H 0.1935 0.6891 0.8361 0.066 Uiso 1 calc . . R
C3 C 0.3871(12) 0.6428(8) 0.83317(15) 0.050(3) Uani 1 d . . .
C4 C 0.4932(12) 0.6321(10) 0.81713(16) 0.060(3) Uani 1 d . . .
H4 H 0.5780 0.6126 0.8237 0.072 Uiso 1 calc . . R
C5 C 0.4742(12) 0.6504(10) 0.79071(16) 0.058(3) Uani 1 d . . .
H5 H 0.5462 0.6413 0.7793 0.070 Uiso 1 calc . . R
C6 C 0.3491(10) 0.6819(8) 0.78126(16) 0.042(2) Uani 1 d . . .
C7 C 0.3340(11) 0.6994(10) 0.75206(17) 0.052(3) Uani 1 d . . .
C8 C 0.2010(10) 0.7382(8) 0.74119(15) 0.047(2) Uani 1 d . . .
H8A H 0.1844 0.8313 0.7447 0.056 Uiso 1 calc . . R
H8B H 0.1307 0.6869 0.7495 0.056 Uiso 1 calc . . R
C9 C 0.1983(9) 0.7135(7) 0.71169(15) 0.0349(19) Uani 1 d . . .
H9 H 0.2861 0.7376 0.7044 0.042 Uiso 1 calc . . R
C10 C 0.0875(10) 0.7964(7) 0.69757(15) 0.039(2) Uani 1 d . . .
H10 H -0.0019 0.7683 0.7033 0.046 Uiso 1 calc . . R
C11 C 0.0996(10) 0.7828(8) 0.66814(16) 0.043(2) Uani 1 d . . .
H11 H 0.1602 0.8525 0.6619 0.051 Uiso 1 calc . . R
C12 C 0.1405(9) 0.5453(7) 0.67784(15) 0.036(2) Uani 1 d . . .
C13 C 0.1058(10) 0.4200(7) 0.66938(16) 0.044(2) Uani 1 d . . .
H13 H 0.0832 0.4048 0.6521 0.053 Uiso 1 calc . . R
C14 C 0.1052(12) 0.3193(8) 0.68699(18) 0.057(3) Uani 1 d . . .
H14 H 0.0854 0.2341 0.6812 0.069 Uiso 1 calc . . R
C15 C 0.1325(11) 0.3374(8) 0.71290(17) 0.049(2) Uani 1 d . . .
H15 H 0.1326 0.2661 0.7244 0.059 Uiso 1 calc . . R
C16 C 0.1603(11) 0.4664(8) 0.72163(16) 0.052(3) Uani 1 d . . .
H16 H 0.1752 0.4827 0.7392 0.062 Uiso 1 calc . . R
C17 C 0.1653(9) 0.5699(8) 0.70362(14) 0.036(2) Uani 1 d . . .
C18 C -0.0350(12) 0.8023(11) 0.65530(18) 0.057(3) Uani 1 d . . .
C19 C 0.4267(9) 0.6450(8) 0.66013(16) 0.043(2) Uani 1 d . . .
C20 C 0.4696(11) 0.5237(9) 0.66968(16) 0.050(3) Uani 1 d . . .
H20 H 0.4314 0.4451 0.6637 0.060 Uiso 1 calc . . R
C21 C 0.5725(11) 0.5219(9) 0.68862(18) 0.055(3) Uani 1 d . . .
H21 H 0.6025 0.4423 0.6957 0.066 Uiso 1 calc . . R
C22 C 0.6264(10) 0.6395(10) 0.69613(16) 0.052(2) Uani 1 d . . .
C23 C 0.5876(11) 0.7604(9) 0.68556(18) 0.055(3) Uani 1 d . . .
H23 H 0.6309 0.8383 0.6905 0.066 Uiso 1 calc . . R
C24 C 0.4859(10) 0.7635(10) 0.66803(19) 0.054(3) Uani 1 d . . .
H24 H 0.4560 0.8440 0.6613 0.065 Uiso 1 calc . . R
Br2 Br 0.69417(17) 0.36427(13) 0.373328(19) 0.0923(5) Uani 1 d . . .
S2 S 0.7466(3) 0.4440(2) 0.60572(4) 0.0449(6) Uani 1 d . . .
F4 F 0.5447(7) 0.8523(6) 0.58216(12) 0.087(2) Uani 1 d . . .
F5 F 0.6498(8) 0.7763(6) 0.61544(10) 0.079(2) Uani 1 d . . .
F6 F 0.7601(7) 0.8549(5) 0.58307(11) 0.0721(18) Uani 1 d . . .
O8 O 0.7971(9) 0.3343(6) 0.50444(13) 0.080(3) Uani 1 d . . .
O9 O 0.4393(8) 0.7212(7) 0.52842(14) 0.074(2) Uani 1 d . . .
O10 O 0.4472(7) 0.5254(7) 0.54532(16) 0.071(2) Uani 1 d . . .
O11 O 0.6868(11) -0.0427(7) 0.52020(15) 0.093(3) Uani 1 d . . .
O12 O 0.8970(13) -0.0293(10) 0.5228(2) 0.142(5) Uani 1 d . . .
O13 O 0.6119(8) 0.4541(6) 0.61535(12) 0.063(2) Uani 1 d . . .
O14 O 0.8601(8) 0.4361(6) 0.62283(11) 0.064(2) Uani 1 d . . .
N4 N 0.7692(7) 0.5760(6) 0.58665(12) 0.0361(17) Uani 1 d . . .
N5 N 0.4973(9) 0.6330(9) 0.54015(15) 0.052(2) Uani 1 d . . .
N6 N 0.7871(13) 0.0060(9) 0.52918(19) 0.072(3) Uani 1 d . . .
C0AA C 0.6512(13) 0.7850(9) 0.58909(18) 0.055(3) Uani 1 d . . .
C25 C 0.7259(11) 0.5261(8) 0.44686(16) 0.051(3) Uani 1 d . . .
H25 H 0.7156 0.6096 0.4543 0.061 Uiso 1 calc . . R
C26 C 0.7139(13) 0.5097(9) 0.42026(16) 0.065(3) Uani 1 d . . .
H26 H 0.6999 0.5837 0.4098 0.078 Uiso 1 calc . . R
C27 C 0.7223(11) 0.3863(9) 0.40889(15) 0.053(3) Uani 1 d . . .
C28 C 0.7503(11) 0.2767(10) 0.42438(18) 0.058(3) Uani 1 d . . .
H28 H 0.7578 0.1927 0.4171 0.070 Uiso 1 calc . . R
C29 C 0.7667(10) 0.2946(8) 0.45069(19) 0.053(3) Uani 1 d . . .
H29 H 0.7875 0.2218 0.4611 0.064 Uiso 1 calc . . R
C30 C 0.7530(9) 0.4178(8) 0.46210(15) 0.042(2) Uani 1 d . . .
C31 C 0.7609(10) 0.4290(8) 0.49165(17) 0.046(2) Uani 1 d . . .
C32 C 0.7195(10) 0.5574(8) 0.50420(14) 0.041(2) Uani 1 d . . .
H32A H 0.6268 0.5765 0.4997 0.049 Uiso 1 calc . . R
H32B H 0.7748 0.6288 0.4974 0.049 Uiso 1 calc . . R
C33 C 0.7334(8) 0.5526(8) 0.53382(14) 0.0322(18) Uani 1 d . . .
H33 H 0.7031 0.4648 0.5396 0.039 Uiso 1 calc . . R
C34 C 0.6437(8) 0.6560(8) 0.54719(14) 0.0350(19) Uani 1 d . . .
H34 H 0.6705 0.7451 0.5416 0.042 Uiso 1 calc . . R
C35 C 0.6511(9) 0.6472(8) 0.57740(14) 0.042(2) Uani 1 d . . .
H35 H 0.5710 0.6004 0.5836 0.050 Uiso 1 calc . . R
C36 C 0.8875(9) 0.5822(7) 0.57123(13) 0.0320(18) Uani 1 d . . .
C37 C 1.0141(10) 0.5968(9) 0.58279(17) 0.047(2) Uani 1 d . . .
H37 H 1.0226 0.6027 0.6008 0.056 Uiso 1 calc . . R
C38 C 1.1263(12) 0.6023(9) 0.56692(18) 0.059(3) Uiso 1 d . . .
H38 H 1.2111 0.6110 0.5743 0.071 Uiso 1 calc . . R
C39 C 1.1135(11) 0.5948(9) 0.53969(17) 0.058(3) Uani 1 d . . .
H39 H 1.1892 0.5989 0.5291 0.069 Uiso 1 calc . . R
C40 C 0.9871(9) 0.5815(9) 0.52893(15) 0.043(2) Uani 1 d . . .
H40 H 0.9788 0.5784 0.5109 0.052 Uiso 1 calc . . R
C41 C 0.8718(8) 0.5725(7) 0.54408(14) 0.0321(18) Uani 1 d . . .
C42 C 0.7572(10) 0.3081(8) 0.58386(17) 0.042(2) Uani 1 d . . .
C43 C 0.8807(11) 0.2580(8) 0.57823(17) 0.050(2) Uani 1 d . . .
H43 H 0.9569 0.2895 0.5867 0.060 Uiso 1 calc . . R
C44 C 0.8912(11) 0.1586(8) 0.55953(17) 0.053(2) Uani 1 d . . .
H44 H 0.9744 0.1242 0.5547 0.064 Uiso 1 calc . . R
C45 C 0.7760(11) 0.1134(8) 0.54851(16) 0.048(2) Uani 1 d . . .
C46 C 0.6530(11) 0.1602(9) 0.55441(17) 0.053(3) Uani 1 d . . .
H46 H 0.5768 0.1245 0.5466 0.063 Uiso 1 calc . . R
C47 C 0.6424(10) 0.2619(8) 0.57216(17) 0.046(2) Uani 1 d . . .
H47 H 0.5591 0.2985 0.5762 0.055 Uiso 1 calc . . R


_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 1.899(8) . ?
S1 O6 1.448(6) . ?
S1 O7 1.426(6) . ?
S1 N1 1.661(7) . ?
S1 C19 1.755(9) . ?
F1 C18 1.331(12) . ?
F2 C18 1.345(10) . ?
F3 C18 1.337(10) . ?
O1 C7 1.216(11) . ?
O2 N2 1.204(11) . ?
O3 N2 1.229(11) . ?
O4 N3 1.207(12) . ?
O5 N3 1.228(12) . ?
N1 C11 1.471(10) . ?
N1 C12 1.440(9) . ?
N2 C10 1.546(10) . ?
N3 C22 1.480(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(11) . ?
C1 C6 1.383(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.355(14) . ?
C3 C4 1.344(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(13) . ?
C6 C7 1.518(11) . ?
C7 C8 1.488(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.536(10) . ?
C9 H9 0.9800 . ?
C9 C10 1.562(11) . ?
C9 C17 1.541(10) . ?
C10 H10 0.9800 . ?
C10 C11 1.523(10) . ?
C11 H11 0.9800 . ?
C11 C18 1.505(13) . ?
C12 C13 1.379(10) . ?
C12 C17 1.370(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.359(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(10) . ?
C19 C20 1.385(11) . ?
C19 C24 1.392(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.413(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.357(13) . ?
C22 C23 1.388(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.355(13) . ?
C24 H24 0.9300 . ?
Br2 C27 1.862(8) . ?
S2 O13 1.432(8) . ?
S2 O14 1.433(7) . ?
S2 N4 1.668(6) . ?
S2 C42 1.774(8) . ?
F4 C0AA 1.307(12) . ?
F5 C0AA 1.357(10) . ?
F6 C0AA 1.329(12) . ?
O8 C31 1.214(9) . ?
O9 N5 1.219(9) . ?
O10 N5 1.222(10) . ?
O11 N6 1.205(13) . ?
O12 N6 1.197(14) . ?
N4 C35 1.456(10) . ?
N4 C36 1.420(10) . ?
N5 C34 1.518(11) . ?
N6 C45 1.473(12) . ?
C0AA C35 1.513(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(10) . ?
C25 C30 1.370(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(12) . ?
C27 C28 1.390(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(11) . ?
C30 C31 1.525(11) . ?
C31 C32 1.503(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.529(9) . ?
C33 H33 0.9800 . ?
C33 C34 1.534(11) . ?
C33 C41 1.488(11) . ?
C34 H34 0.9800 . ?
C34 C35 1.557(10) . ?
C35 H35 0.9800 . ?
C36 C37 1.401(11) . ?
C36 C41 1.407(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(13) . ?
C38 H38 0.9300 . ?
C38 C39 1.407(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.380(13) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(11) . ?
C42 C43 1.360(13) . ?
C42 C47 1.372(12) . ?
C43 H43 0.9300 . ?
C43 C44 1.392(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.357(13) . ?
C45 C46 1.346(13) . ?
C46 H46 0.9300 . ?
C46 C47 1.376(11) . ?
C47 H47 0.9300 . ?

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
O6 S1 N1 107.5(4) . . ?
O6 S1 C19 108.4(4) . . ?
O7 S1 O6 120.6(4) . . ?
O7 S1 N1 105.3(4) . . ?
O7 S1 C19 108.8(4) . . ?
N1 S1 C19 105.2(3) . . ?
C11 N1 S1 119.9(5) . . ?
C12 N1 S1 116.5(5) . . ?
C12 N1 C11 116.7(6) . . ?
O2 N2 O3 126.0(8) . . ?
O2 N2 C10 118.1(9) . . ?
O3 N2 C10 115.9(9) . . ?
O4 N3 O5 123.7(10) . . ?
O4 N3 C22 119.0(11) . . ?
O5 N3 C22 117.2(10) . . ?
C2 C1 H1 121.3 . . ?
C6 C1 H1 121.3 . . ?
C6 C1 C2 117.4(10) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(9) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 Br1 118.6(8) . . ?
C4 C3 Br1 119.7(8) . . ?
C4 C3 C2 121.8(8) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(10) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(10) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 121.4(9) . . ?
C5 C6 C1 120.8(8) . . ?
C5 C6 C7 117.8(8) . . ?
O1 C7 C6 118.0(9) . . ?
O1 C7 C8 122.7(8) . . ?
C8 C7 C6 119.3(8) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C7 C8 C9 110.1(8) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C8 C9 H9 108.6 . . ?
C8 C9 C10 112.6(7) . . ?
C8 C9 C17 114.9(7) . . ?
C10 C9 H9 108.6 . . ?
C17 C9 H9 108.6 . . ?
C17 C9 C10 103.1(7) . . ?
N2 C10 C9 107.4(7) . . ?
N2 C10 H10 110.2 . . ?
C9 C10 H10 110.2 . . ?
C11 C10 N2 107.7(7) . . ?
C11 C10 C9 111.0(7) . . ?
C11 C10 H10 110.2 . . ?
N1 C11 C10 113.4(6) . . ?
N1 C11 H11 108.1 . . ?
N1 C11 C18 108.3(7) . . ?
C10 C11 H11 108.1 . . ?
C18 C11 C10 110.7(8) . . ?
C18 C11 H11 108.1 . . ?
C13 C12 N1 121.1(7) . . ?
C17 C12 N1 117.9(7) . . ?
C17 C12 C13 121.0(7) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.3(8) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 118.4 . . ?
C13 C14 C15 123.1(8) . . ?
C15 C14 H14 118.4 . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.2(8) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(8) . . ?
C17 C16 H16 120.4 . . ?
C12 C17 C9 117.9(7) . . ?
C12 C17 C16 120.0(7) . . ?
C16 C17 C9 122.1(7) . . ?
F1 C18 F2 107.0(10) . . ?
F1 C18 F3 108.0(9) . . ?
F1 C18 C11 112.2(8) . . ?
F2 C18 C11 110.3(8) . . ?
F3 C18 F2 106.1(8) . . ?
F3 C18 C11 112.9(9) . . ?
C20 C19 S1 118.4(7) . . ?
C20 C19 C24 121.5(9) . . ?
C24 C19 S1 119.8(7) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.7(9) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 121.0 . . ?
C22 C21 C20 118.1(8) . . ?
C22 C21 H21 121.0 . . ?
C21 C22 N3 118.6(9) . . ?
C21 C22 C23 123.1(9) . . ?
C23 C22 N3 118.3(10) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(10) . . ?
C24 C23 H23 120.4 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.4(9) . . ?
C23 C24 H24 120.3 . . ?
O13 S2 O14 122.0(4) . . ?
O13 S2 N4 105.8(4) . . ?
O13 S2 C42 109.2(5) . . ?
O14 S2 N4 107.4(4) . . ?
O14 S2 C42 107.4(4) . . ?
N4 S2 C42 103.6(3) . . ?
C35 N4 S2 118.4(6) . . ?
C36 N4 S2 118.3(5) . . ?
C36 N4 C35 117.7(6) . . ?
O9 N5 O10 124.1(9) . . ?
O9 N5 C34 117.4(8) . . ?
O10 N5 C34 118.3(8) . . ?
O11 N6 C45 119.7(11) . . ?
O12 N6 O11 122.0(11) . . ?
O12 N6 C45 118.2(11) . . ?
F4 C0AA F5 107.3(9) . . ?
F4 C0AA F6 108.8(8) . . ?
F4 C0AA C35 111.6(9) . . ?
F5 C0AA C35 109.7(8) . . ?
F6 C0AA F5 106.0(9) . . ?
F6 C0AA C35 113.2(8) . . ?
C26 C25 H25 120.4 . . ?
C30 C25 H25 120.4 . . ?
C30 C25 C26 119.1(8) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(9) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 Br2 121.1(7) . . ?
C26 C27 C28 119.1(8) . . ?
C28 C27 Br2 119.8(7) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 118.9(9) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.6(9) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C29 119.6(8) . . ?
C25 C30 C31 121.3(7) . . ?
C29 C30 C31 119.0(8) . . ?
O8 C31 C30 119.7(8) . . ?
O8 C31 C32 121.7(7) . . ?
C32 C31 C30 118.5(7) . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C31 C32 C33 112.1(7) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C32 C33 H33 107.4 . . ?
C32 C33 C34 111.8(7) . . ?
C34 C33 H33 107.4 . . ?
C41 C33 C32 115.6(7) . . ?
C41 C33 H33 107.4 . . ?
C41 C33 C34 106.8(6) . . ?
N5 C34 C33 110.4(7) . . ?
N5 C34 H34 109.4 . . ?
N5 C34 C35 105.9(7) . . ?
C33 C34 H34 109.4 . . ?
C33 C34 C35 112.3(6) . . ?
C35 C34 H34 109.4 . . ?
N4 C35 C0AA 108.8(8) . . ?
N4 C35 C34 113.1(6) . . ?
N4 C35 H35 108.2 . . ?
C0AA C35 C34 110.1(7) . . ?
C0AA C35 H35 108.2 . . ?
C34 C35 H35 108.2 . . ?
C37 C36 N4 120.9(7) . . ?
C37 C36 C41 121.8(8) . . ?
C41 C36 N4 117.3(7) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.6(8) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(10) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.1(9) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 118.9 . . ?
C39 C40 C41 122.3(8) . . ?
C41 C40 H40 118.9 . . ?
C36 C41 C33 117.6(7) . . ?
C40 C41 C33 125.0(7) . . ?
C40 C41 C36 117.4(8) . . ?
C43 C42 S2 118.4(7) . . ?
C43 C42 C47 122.2(8) . . ?
C47 C42 S2 119.3(7) . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.8(9) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 121.1 . . ?
C45 C44 C43 117.8(9) . . ?
C45 C44 H44 121.1 . . ?
C44 C45 N6 117.7(9) . . ?
C46 C45 N6 118.5(9) . . ?
C46 C45 C44 123.8(8) . . ?
C45 C46 H46 120.7 . . ?
C45 C46 C47 118.7(9) . . ?
C47 C46 H46 120.7 . . ?
C42 C47 C46 118.6(9) . . ?
C42 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?

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
Br1 C3 C4 C5 175.2(8) . . . . ?
S1 N1 C11 C10 -127.2(7) . . . . ?
S1 N1 C11 C18 109.5(8) . . . . ?
S1 N1 C12 C13 -70.3(10) . . . . ?
S1 N1 C12 C17 108.8(8) . . . . ?
S1 C19 C20 C21 -172.0(8) . . . . ?
S1 C19 C24 C23 174.1(8) . . . . ?
O1 C7 C8 C9 16.5(14) . . . . ?
O2 N2 C10 C9 66.6(10) . . . . ?
O2 N2 C10 C11 -53.0(11) . . . . ?
O3 N2 C10 C9 -113.2(9) . . . . ?
O3 N2 C10 C11 127.2(9) . . . . ?
O4 N3 C22 C21 -180.0(11) . . . . ?
O4 N3 C22 C23 1.3(15) . . . . ?
O5 N3 C22 C21 -3.3(16) . . . . ?
O5 N3 C22 C23 178.0(11) . . . . ?
O6 S1 N1 C11 -154.0(6) . . . . ?
O6 S1 N1 C12 56.1(6) . . . . ?
O6 S1 C19 C20 -29.8(8) . . . . ?
O6 S1 C19 C24 155.7(7) . . . . ?
O7 S1 N1 C11 -24.2(7) . . . . ?
O7 S1 N1 C12 -174.1(6) . . . . ?
O7 S1 C19 C20 -162.6(7) . . . . ?
O7 S1 C19 C24 22.8(9) . . . . ?
N1 S1 C19 C20 85.0(7) . . . . ?
N1 S1 C19 C24 -89.5(8) . . . . ?
N1 C11 C18 F1 58.2(10) . . . . ?
N1 C11 C18 F2 177.4(8) . . . . ?
N1 C11 C18 F3 -64.2(11) . . . . ?
N1 C12 C13 C14 174.8(9) . . . . ?
N1 C12 C17 C9 3.2(12) . . . . ?
N1 C12 C17 C16 -176.7(8) . . . . ?
N2 C10 C11 N1 147.7(8) . . . . ?
N2 C10 C11 C18 -90.3(10) . . . . ?
N3 C22 C23 C24 -177.3(9) . . . . ?
C1 C2 C3 Br1 -176.1(7) . . . . ?
C1 C2 C3 C4 3.0(15) . . . . ?
C1 C6 C7 O1 179.7(10) . . . . ?
C1 C6 C7 C8 0.8(14) . . . . ?
C2 C1 C6 C5 -2.7(14) . . . . ?
C2 C1 C6 C7 178.6(8) . . . . ?
C2 C3 C4 C5 -3.8(15) . . . . ?
C3 C4 C5 C6 1.4(16) . . . . ?
C4 C5 C6 C1 1.9(16) . . . . ?
C4 C5 C6 C7 -179.4(9) . . . . ?
C5 C6 C7 O1 1.0(15) . . . . ?
C5 C6 C7 C8 -177.9(9) . . . . ?
C6 C1 C2 C3 0.4(14) . . . . ?
C6 C7 C8 C9 -164.7(8) . . . . ?
C7 C8 C9 C10 -159.1(8) . . . . ?
C7 C8 C9 C17 83.2(10) . . . . ?
C8 C9 C10 N2 55.3(10) . . . . ?
C8 C9 C10 C11 172.8(8) . . . . ?
C8 C9 C17 C12 170.0(8) . . . . ?
C8 C9 C17 C16 -10.0(13) . . . . ?
C9 C10 C11 N1 30.4(11) . . . . ?
C9 C10 C11 C18 152.4(8) . . . . ?
C10 C9 C17 C12 47.1(10) . . . . ?
C10 C9 C17 C16 -133.0(9) . . . . ?
C10 C11 C18 F1 -66.8(10) . . . . ?
C10 C11 C18 F2 52.4(11) . . . . ?
C10 C11 C18 F3 170.9(8) . . . . ?
C11 N1 C12 C13 138.8(9) . . . . ?
C11 N1 C12 C17 -42.1(11) . . . . ?
C12 N1 C11 C10 22.6(11) . . . . ?
C12 N1 C11 C18 -100.7(9) . . . . ?
C12 C13 C14 C15 2.6(17) . . . . ?
C13 C12 C17 C9 -177.7(8) . . . . ?
C13 C12 C17 C16 2.4(14) . . . . ?
C13 C14 C15 C16 1.0(18) . . . . ?
C14 C15 C16 C17 -2.9(16) . . . . ?
C15 C16 C17 C9 -178.6(9) . . . . ?
C15 C16 C17 C12 1.3(15) . . . . ?
C17 C9 C10 N2 179.7(7) . . . . ?
C17 C9 C10 C11 -62.8(9) . . . . ?
C17 C12 C13 C14 -4.3(15) . . . . ?
C19 S1 N1 C11 90.6(7) . . . . ?
C19 S1 N1 C12 -59.3(6) . . . . ?
C19 C20 C21 C22 -1.4(15) . . . . ?
C20 C19 C24 C23 -0.3(15) . . . . ?
C20 C21 C22 N3 179.5(9) . . . . ?
C20 C21 C22 C23 -1.8(16) . . . . ?
C21 C22 C23 C24 4.0(16) . . . . ?
C22 C23 C24 C19 -2.9(16) . . . . ?
C24 C19 C20 C21 2.4(14) . . . . ?
Br2 C27 C28 C29 -178.0(8) . . . . ?
S2 N4 C35 C0AA 114.5(7) . . . . ?
S2 N4 C35 C34 -122.8(7) . . . . ?
S2 N4 C36 C37 -67.6(9) . . . . ?
S2 N4 C36 C41 112.1(7) . . . . ?
S2 C42 C43 C44 -174.9(7) . . . . ?
S2 C42 C47 C46 177.2(6) . . . . ?
F4 C0AA C35 N4 -177.8(8) . . . . ?
F4 C0AA C35 C34 57.7(11) . . . . ?
F5 C0AA C35 N4 -59.1(11) . . . . ?
F5 C0AA C35 C34 176.4(8) . . . . ?
F6 C0AA C35 N4 59.1(9) . . . . ?
F6 C0AA C35 C34 -65.4(10) . . . . ?
O8 C31 C32 C33 1.7(14) . . . . ?
O9 N5 C34 C33 -117.9(8) . . . . ?
O9 N5 C34 C35 120.3(8) . . . . ?
O10 N5 C34 C33 58.4(10) . . . . ?
O10 N5 C34 C35 -63.5(10) . . . . ?
O11 N6 C45 C44 175.2(9) . . . . ?
O11 N6 C45 C46 -4.2(14) . . . . ?
O12 N6 C45 C44 -5.4(15) . . . . ?
O12 N6 C45 C46 175.2(11) . . . . ?
O13 S2 N4 C35 -17.6(7) . . . . ?
O13 S2 N4 C36 -170.7(6) . . . . ?
O13 S2 C42 C43 -161.7(7) . . . . ?
O13 S2 C42 C47 21.7(8) . . . . ?
O14 S2 N4 C35 -149.2(6) . . . . ?
O14 S2 N4 C36 57.6(7) . . . . ?
O14 S2 C42 C43 -27.6(9) . . . . ?
O14 S2 C42 C47 155.9(7) . . . . ?
N4 S2 C42 C43 85.8(8) . . . . ?
N4 S2 C42 C47 -90.7(7) . . . . ?
N4 C36 C37 C38 180.0(8) . . . . ?
N4 C36 C41 C33 -1.7(11) . . . . ?
N4 C36 C41 C40 178.6(7) . . . . ?
N5 C34 C35 N4 139.1(7) . . . . ?
N5 C34 C35 C0AA -99.0(9) . . . . ?
N6 C45 C46 C47 -179.0(8) . . . . ?
C25 C26 C27 Br2 175.7(9) . . . . ?
C25 C26 C27 C28 -3.4(17) . . . . ?
C25 C30 C31 O8 -173.3(10) . . . . ?
C25 C30 C31 C32 8.4(14) . . . . ?
C26 C25 C30 C29 -0.6(15) . . . . ?
C26 C25 C30 C31 -177.2(10) . . . . ?
C26 C27 C28 C29 1.0(15) . . . . ?
C27 C28 C29 C30 1.5(16) . . . . ?
C28 C29 C30 C25 -1.7(15) . . . . ?
C28 C29 C30 C31 175.0(9) . . . . ?
C29 C30 C31 O8 10.1(15) . . . . ?
C29 C30 C31 C32 -168.3(9) . . . . ?
C30 C25 C26 C27 3.1(17) . . . . ?
C30 C31 C32 C33 -179.9(8) . . . . ?
C31 C32 C33 C34 -157.7(7) . . . . ?
C31 C32 C33 C41 79.8(10) . . . . ?
C32 C33 C34 N5 59.0(9) . . . . ?
C32 C33 C34 C35 177.0(7) . . . . ?
C32 C33 C41 C36 173.7(7) . . . . ?
C32 C33 C41 C40 -6.6(12) . . . . ?
C33 C34 C35 N4 18.5(10) . . . . ?
C33 C34 C35 C0AA 140.5(8) . . . . ?
C34 C33 C41 C36 48.6(9) . . . . ?
C34 C33 C41 C40 -131.7(8) . . . . ?
C35 N4 C36 C37 139.0(8) . . . . ?
C35 N4 C36 C41 -41.3(10) . . . . ?
C36 N4 C35 C0AA -92.2(8) . . . . ?
C36 N4 C35 C34 30.5(10) . . . . ?
C36 C37 C38 C39 0.7(14) . . . . ?
C37 C36 C41 C33 178.0(7) . . . . ?
C37 C36 C41 C40 -1.7(12) . . . . ?
C37 C38 C39 C40 -0.2(15) . . . . ?
C38 C39 C40 C41 -1.3(15) . . . . ?
C39 C40 C41 C33 -177.5(8) . . . . ?
C39 C40 C41 C36 2.2(14) . . . . ?
C41 C33 C34 N5 -173.6(6) . . . . ?
C41 C33 C34 C35 -55.6(9) . . . . ?
C41 C36 C37 C38 0.3(13) . . . . ?
C42 S2 N4 C35 97.4(6) . . . . ?
C42 S2 N4 C36 -55.8(7) . . . . ?
C42 C43 C44 C45 -2.3(13) . . . . ?
C43 C42 C47 C46 0.8(13) . . . . ?
C43 C44 C45 N6 -178.6(8) . . . . ?
C43 C44 C45 C46 0.8(14) . . . . ?
C44 C45 C46 C47 1.6(14) . . . . ?
C45 C46 C47 C42 -2.4(13) . . . . ?
C47 C42 C43 C44 1.6(14) . . . . ?

_olex2_date_sample_data_collection 2017-01-13
_olex2_submission_special_instructions 'No special instructions were received'
