# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1C
_database_code_depnum_ccdc_archive 'CCDC 1508451'
_audit_update_record             
;
2016-10-05 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OFFPLI
_nottingham_internal_coll_number 14432
_nottingham_internal_coll_client FFP/DBA
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '3.1200, 12.4900'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pczfp
_nottingham_internal_coll_date   12/02/2015
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 12/02/2015
_nottingham_internal_process_user pczfp
_nottingham_internal_solution_date 12/2/2015
_nottingham_internal_solution_user pczfp
_nottingham_internal_refinement_date 12/2/2015
_nottingham_internal_refinement_user pczfp
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date 10/5/2016
_nottingham_internal_self_validation_user pczfp
_nottingham_internal_validation_date 4/10/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 4/10/2016
_refine_special_details          
;
The thiphene ring is disordered over two orientations, which results in disorder of 
atoms S1 and C3. The occupancies of the disordered atoms was refined competitively, 
converging at a ratio of 0.88:0.12. Chemically equivalent bonds of the disordered 
atoms were restrained to be approxiamtely equal. Enhanced rigid bond and similarity 
restraints were applied to the thermal parameters of the thiophene ring atoms.
;
_audit_creation_date             2016-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 N2 O6 S2'
_chemical_formula_sum            'C24 H24 N2 O6 S2'
_chemical_formula_weight         500.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H24 N2 O6 S2'
_chemical_oxdiff_usercomment     
'OFFPLA # 14432 GVA-494 FOMBLIN FILM ON A MICROMOUNT FOR FFP/DBA'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.8589(3)
_cell_length_b                   20.0100(12)
_cell_length_c                   10.2562(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.970(5)
_cell_angle_gamma                90
_cell_volume                     1180.42(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2032
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.0070
_cell_measurement_theta_min      4.3940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.420
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.3528
_exptl_crystal_size_mid          0.1907
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4366
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.245
_diffrn_reflns_theta_min         4.419
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.3271
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -79.00  -15.00   1.0000    3.1200
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000  120.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega   36.00   81.00   1.0000   12.4900
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega   51.00   89.00   1.0000   12.4900
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
  4 omega   89.00  174.00   1.0000   12.4900
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
  5 omega   53.00   98.00   1.0000   12.4900
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega   48.00  114.00   1.0000   12.4900
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00  103.00   1.0000   12.4900
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000  -90.0000 68

#__ type_ start__ end____ width___ exp.time_
  8 omega   28.00   93.00   1.0000   12.4900
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000   60.0000 65

#__ type_ start__ end____ width___ exp.time_
  9 omega   -2.00  114.00   1.0000    3.1200
omega____ theta____ kappa____ phi______ frames
    -       42.2573    0.0000 -180.0000 116
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_UB_11      -0.0355624000
_diffrn_orient_matrix_UB_12      -0.0747276000
_diffrn_orient_matrix_UB_13      0.0261059000
_diffrn_orient_matrix_UB_21      -0.2620464000
_diffrn_orient_matrix_UB_22      0.0122538000
_diffrn_orient_matrix_UB_23      -0.0090506000
_diffrn_orient_matrix_UB_31      -0.0420045000
_diffrn_orient_matrix_UB_32      -0.0136610000
_diffrn_orient_matrix_UB_33      -0.1505928000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2019
_reflns_number_total             2283
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2283
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+0.3734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1090
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C3A \\sim C4-C3
 with sigma of 0.02
 C3A-C1 \\sim C3-C2
 with sigma of 0.02
 S1A-C4 \\sim S1-C4
 with sigma of 0.02
 S1-C1 \\sim S1A-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S1 \\sim S1A \\sim C1 \\sim C2 \\sim C3 \\sim C3A \\sim C4: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 S1, S1A, C1, C2, C3, C3A, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S1A)=Sof(H1B)=Sof(H2B)=Sof(C3A)=Sof(H3A)=1-FVAR(1)
 Sof(S1)=Sof(H1A)=Sof(H2A)=Sof(C3)=Sof(H3)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C1(H1B), C2(H2A), C2(H2B), C3(H3), C3A(H3A)
6.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.16614(11) 0.46005(4) 0.64977(5) 0.0299(2) Uani 0.878(3) 1 d D U P A 1
S1A S 0.5495(17) 0.3972(6) 0.8286(9) 0.0322(17) Uani 0.122(3) 1 d D U P A 2
O1 O 0.1843(2) 0.44270(7) 1.26377(11) 0.0297(3) Uani 1 1 d . . . . .
O2 O 0.3467(2) 0.32047(6) 1.00754(12) 0.0332(3) Uani 1 1 d . . . . .
O3 O 0.5519(2) 0.37216(6) 1.18918(11) 0.0257(3) Uani 1 1 d . . . . .
N1 N 0.2803(2) 0.43057(7) 1.05223(13) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.3870(3) 0.42882(10) 0.58623(17) 0.0340(4) Uani 1 1 d D U . . .
H1A H 0.3895 0.4287 0.4939 0.041 Uiso 0.878(3) 1 calc R . P A 1
H1B H 0.3698 0.4303 0.4923 0.041 Uiso 0.122(3) 1 calc R . P A 2
C2 C 0.5620(3) 0.40364(10) 0.67935(18) 0.0330(4) Uani 1 1 d D U . . .
H2A H 0.7005 0.3845 0.6604 0.040 Uiso 0.878(3) 1 calc R . P A 1
H2B H 0.6997 0.3892 0.6516 0.040 Uiso 0.122(3) 1 calc R . P A 2
C3 C 0.5112(10) 0.4097(3) 0.8082(5) 0.0292(10) Uani 0.878(3) 1 d D U P A 1
H3 H 0.6144 0.3952 0.8860 0.035 Uiso 0.878(3) 1 calc R . P A 1
C3A C 0.225(4) 0.4542(13) 0.6770(16) 0.035(3) Uani 0.122(3) 1 d D U P A 2
H3A H 0.0864 0.4785 0.6447 0.042 Uiso 0.122(3) 1 calc R . P A 2
C4 C 0.2984(3) 0.43849(8) 0.81066(16) 0.0243(4) Uani 1 1 d D U . . .
C5 C 0.1927(3) 0.45473(8) 0.92230(16) 0.0237(3) Uani 1 1 d . . . . .
C6 C 0.1515(3) 0.45780(8) 1.14736(15) 0.0239(4) Uani 1 1 d . . . . .
C7 C 0.0159(3) 0.49802(9) 0.93281(15) 0.0247(4) Uani 1 1 d . . . . .
C8 C 0.3954(3) 0.36779(9) 1.07844(16) 0.0245(4) Uani 1 1 d . . . . .
C9 C 0.6584(3) 0.30979(9) 1.25494(17) 0.0275(4) Uani 1 1 d . . . . .
C10 C 0.4665(4) 0.26504(12) 1.2849(2) 0.0459(6) Uani 1 1 d . . . . .
H10A H 0.3671 0.2905 1.3338 0.069 Uiso 1 1 calc GR . . . .
H10B H 0.5350 0.2271 1.3389 0.069 Uiso 1 1 calc GR . . . .
H10C H 0.3732 0.2486 1.2016 0.069 Uiso 1 1 calc GR . . . .
C11 C 0.8058(3) 0.33740(10) 1.38076(18) 0.0340(4) Uani 1 1 d . . . . .
H11A H 0.9228 0.3679 1.3577 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.8836 0.3005 1.4345 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.7065 0.3616 1.4315 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.8071(4) 0.27674(11) 1.1681(2) 0.0410(5) Uani 1 1 d . . . . .
H12A H 0.7071 0.2586 1.0884 0.061 Uiso 1 1 calc GR . . . .
H12B H 0.8968 0.2404 1.2174 0.061 Uiso 1 1 calc GR . . . .
H12C H 0.9136 0.3098 1.1422 0.061 Uiso 1 1 calc GR . . . .


_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
S1 C1 1.677(2) . ?
S1 C4 1.7387(17) . ?
S1A C2 1.551(9) . ?
S1A C4 1.667(9) . ?
O1 C6 1.211(2) . ?
O2 C8 1.195(2) . ?
O3 C8 1.320(2) . ?
O3 C9 1.497(2) . ?
N1 C5 1.419(2) . ?
N1 C6 1.449(2) . ?
N1 C8 1.427(2) . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C2 1.358(3) . ?
C1 C3A 1.537(17) . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C2 C3 1.414(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(5) . ?
C3A H3A 0.9500 . ?
C3A C4 1.393(16) . ?
C4 C5 1.439(2) . ?
C5 C7 1.370(3) . ?
C6 C7 1.453(2) 3_567 ?
C7 C6 1.453(2) 3_567 ?
C7 C7 1.428(3) 3_567 ?
C9 C10 1.514(3) . ?
C9 C11 1.514(2) . ?
C9 C12 1.511(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
C1 S1 C4 92.22(9) . . ?
C2 S1A C4 93.2(4) . . ?
C8 O3 C9 119.62(13) . . ?
C5 N1 C6 111.26(13) . . ?
C5 N1 C8 123.40(14) . . ?
C8 N1 C6 119.50(13) . . ?
S1 C1 H1A 123.2 . . ?
C2 C1 S1 113.59(14) . . ?
C2 C1 H1A 123.2 . . ?
C2 C1 H1B 130.2 . . ?
C2 C1 C3A 99.6(7) . . ?
C3A C1 H1B 130.2 . . ?
S1A C2 H2B 118.2 . . ?
C1 C2 S1A 123.6(4) . . ?
C1 C2 H2A 124.4 . . ?
C1 C2 H2B 118.2 . . ?
C1 C2 C3 111.1(2) . . ?
C3 C2 H2A 124.4 . . ?
C2 C3 H3 123.0 . . ?
C4 C3 C2 113.9(3) . . ?
C4 C3 H3 123.0 . . ?
C1 C3A H3A 122.9 . . ?
C4 C3A C1 114.2(13) . . ?
C4 C3A H3A 122.9 . . ?
C3 C4 S1 109.1(2) . . ?
C3 C4 C5 129.6(2) . . ?
C3A C4 S1A 108.8(8) . . ?
C3A C4 C5 129.3(8) . . ?
C5 C4 S1 121.17(13) . . ?
C5 C4 S1A 121.9(3) . . ?
N1 C5 C4 122.47(15) . . ?
C7 C5 N1 106.59(14) . . ?
C7 C5 C4 130.68(15) . . ?
O1 C6 N1 124.39(15) . . ?
O1 C6 C7 132.30(16) . 3_567 ?
N1 C6 C7 103.28(13) . 3_567 ?
C5 C7 C6 141.15(15) . 3_567 ?
C5 C7 C7 110.51(18) . 3_567 ?
C7 C7 C6 108.33(19) 3_567 3_567 ?
O2 C8 O3 128.50(16) . . ?
O2 C8 N1 122.24(15) . . ?
O3 C8 N1 109.25(14) . . ?
O3 C9 C10 108.81(14) . . ?
O3 C9 C11 101.60(14) . . ?
O3 C9 C12 109.68(15) . . ?
C11 C9 C10 111.58(16) . . ?
C12 C9 C10 113.23(18) . . ?
C12 C9 C11 111.27(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
S1 C1 C2 C3 0.6(3) . . . . ?
S1 C4 C5 N1 171.77(13) . . . . ?
S1 C4 C5 C7 -15.1(3) . . . . ?
S1A C4 C5 N1 -7.1(6) . . . . ?
S1A C4 C5 C7 166.0(5) . . . . ?
N1 C5 C7 C6 178.7(2) . . . 3_567 ?
N1 C5 C7 C7 -0.7(2) . . . 3_567 ?
C1 S1 C4 C3 1.7(3) . . . . ?
C1 S1 C4 C5 177.96(15) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C1 C3A C4 S1A 1(2) . . . . ?
C1 C3A C4 C5 179.2(8) . . . . ?
C2 S1A C4 C3A 2.7(14) . . . . ?
C2 S1A C4 C5 -175.5(3) . . . . ?
C2 C1 C3A C4 -5(2) . . . . ?
C2 C3 C4 S1 -1.6(5) . . . . ?
C2 C3 C4 C5 -177.5(2) . . . . ?
C3 C4 C5 N1 -12.8(4) . . . . ?
C3 C4 C5 C7 160.4(4) . . . . ?
C3A C1 C2 S1A 7.9(12) . . . . ?
C3A C4 C5 N1 175.1(15) . . . . ?
C3A C4 C5 C7 -11.8(15) . . . . ?
C4 S1 C1 C2 -1.34(17) . . . . ?
C4 S1A C2 C1 -7.1(8) . . . . ?
C4 C5 C7 C6 4.7(4) . . . 3_567 ?
C4 C5 C7 C7 -174.75(19) . . . 3_567 ?
C5 N1 C6 O1 176.37(16) . . . . ?
C5 N1 C6 C7 -1.82(18) . . . 3_567 ?
C5 N1 C8 O2 -32.3(3) . . . . ?
C5 N1 C8 O3 148.54(15) . . . . ?
C6 N1 C5 C4 176.25(15) . . . . ?
C6 N1 C5 C7 1.65(19) . . . . ?
C6 N1 C8 O2 118.43(19) . . . . ?
C6 N1 C8 O3 -60.76(19) . . . . ?
C8 O3 C9 C10 -57.3(2) . . . . ?
C8 O3 C9 C11 -175.11(15) . . . . ?
C8 O3 C9 C12 67.06(19) . . . . ?
C8 N1 C5 C4 -30.9(2) . . . . ?
C8 N1 C5 C7 154.45(15) . . . . ?
C8 N1 C6 O1 22.4(2) . . . . ?
C8 N1 C6 C7 -155.82(14) . . . 3_567 ?
C9 O3 C8 O2 -12.9(3) . . . . ?
C9 O3 C8 N1 166.27(13) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3 0 -4 0.0850 3.0000 -0.0150 -4.0022 -0.2101 -0.7501 0.4769
-2 1 6 0.0886 -2.0000 1.0088 6.0032 0.1525 0.4821 -0.8338
3 2 3 0.1196 3.0001 1.9826 3.0013 -0.1765 -0.7890 -0.6051
0 -2 -6 0.1033 -0.0001 -1.9978 -6.0030 -0.0074 0.0299 0.9313
0 -13 0 0.0216 0.0010 -12.9950 0.0009 0.9711 -0.1595 0.1774
0 13 0 0.0235 -0.0010 12.9950 -0.0009 -0.9711 0.1595 -0.1774
-3 0 5 0.0964 -3.0000 0.0147 5.0028 0.2362 0.7410 -0.6276

_olex2_date_sample_data_collection 2015-02-12
_olex2_date_sample_submission    2015-02-04
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_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_1A
_database_code_depnum_ccdc_archive 'CCDC 1508452'
_audit_update_record             
;
2016-10-05 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OFFPLA
_nottingham_internal_coll_number 14283
_nottingham_internal_coll_client FFP/DBA
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '30.0000, 120.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pczfp
_nottingham_internal_coll_date   16/01/2015
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 19/01/2015
_nottingham_internal_process_user pczfp
_nottingham_internal_solution_date 19/1/2015
_nottingham_internal_solution_user pczfp
_nottingham_internal_refinement_date 19/1/2015
_nottingham_internal_refinement_user pczfp
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date 10/5/2016
_nottingham_internal_self_validation_user pczfp/pczwl
_nottingham_internal_validation_date 4/10/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 4/10/2016
_refine_special_details          
'Enhanced rigid bond restraints were applied to the structure.'
_vrf_PLAT340_1A                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01165 Ang.  
RESPONSE: This reflects the overall quality of the diffraction data.
;
_audit_creation_date             2016-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H20 N2 O6 S2'
_chemical_formula_sum            'C22 H20 N2 O6 S2'
_chemical_formula_weight         472.52
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H20 N2 O6 S2'
_chemical_oxdiff_usercomment     
'OFFPLA#14283 - SN-380 - FOMBLIN FIBER ON A MICROMOUNT FOT FFP/DBA'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   15.3622(8)
_cell_length_b                   5.6904(3)
_cell_length_c                   24.0819(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2105.19(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5392
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.9110
_cell_measurement_theta_min      5.7290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.679
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.3945
_exptl_crystal_size_mid          0.0762
_exptl_crystal_size_min          0.0311
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10873
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.050
_diffrn_reflns_theta_min         5.760
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -111.00  -18.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega -110.00  -27.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000  -60.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega   85.00  110.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7527 -144.0000  166.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   88.00  172.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   45.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   27.00  107.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822  -95.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega   43.00   89.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822  -30.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00   83.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822  -45.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00   81.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822  -45.0000 -120.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega   27.00  143.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822  -15.0000   60.0000 116

#__ type_ start__ end____ width___ exp.time_
 10 omega -112.00   -7.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -77.0000  120.0000 105

#__ type_ start__ end____ width___ exp.time_
 11 omega   23.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7527 -125.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
 12 omega   76.00  178.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   77.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
 13 omega   27.00   95.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822  -95.0000   90.0000 68
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova-Duo, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_UB_11      0.0141136000
_diffrn_orient_matrix_UB_12      0.0501506000
_diffrn_orient_matrix_UB_13      0.0622294000
_diffrn_orient_matrix_UB_21      -0.0368646000
_diffrn_orient_matrix_UB_22      -0.2440186000
_diffrn_orient_matrix_UB_23      0.0143865000
_diffrn_orient_matrix_UB_31      0.0922113000
_diffrn_orient_matrix_UB_32      -0.1057465000
_diffrn_orient_matrix_UB_33      -0.0037659000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                4055
_reflns_number_total             4159
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.31(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4159
_refine_ls_number_restraints     256
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0783
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+9.3841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2017
_refine_ls_wR_factor_ref         0.2026
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.69(5) 0.31(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C12(H12), C13(H13), C14(H14)
4.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.37228(14) 0.8488(4) 0.38528(9) 0.0292(5) Uani 1 1 d . U . . .
S2 S 0.41279(13) -0.3765(4) 0.62925(8) 0.0263(5) Uani 1 1 d . U . . .
O1 O 0.2092(3) 0.1050(10) 0.4886(2) 0.0234(12) Uani 1 1 d . U . . .
O2 O 0.5755(3) 0.3749(10) 0.5274(2) 0.0209(12) Uani 1 1 d . U . . .
O3 O 0.2664(4) 0.2991(12) 0.3450(3) 0.0338(15) Uani 1 1 d . U . . .
O4 O 0.1448(4) 0.5147(12) 0.3468(3) 0.0300(14) Uani 1 1 d . U . . .
O5 O 0.5192(5) 0.1476(12) 0.6728(3) 0.0318(15) Uani 1 1 d . U . . .
O6 O 0.6294(4) -0.1124(11) 0.6700(2) 0.0271(13) Uani 1 1 d . U . . .
N1 N 0.2982(4) 0.4055(11) 0.4571(3) 0.0164(13) Uani 1 1 d . U . . .
N2 N 0.4877(4) 0.0739(11) 0.5591(3) 0.0161(12) Uani 1 1 d . U . . .
C1 C 0.4612(6) 1.0204(16) 0.3776(4) 0.0317(19) Uani 1 1 d . U . . .
H1 H 0.4642 1.1484 0.3524 0.038 Uiso 1 1 calc R . . . .
C2 C 0.5282(6) 0.9561(15) 0.4114(4) 0.0264(17) Uani 1 1 d . U . . .
H2 H 0.5824 1.0364 0.4124 0.032 Uiso 1 1 calc R . . . .
C3 C 0.5095(5) 0.7594(13) 0.4448(3) 0.0166(14) Uani 1 1 d . U . . .
H3 H 0.5488 0.6907 0.4705 0.020 Uiso 1 1 calc R . . . .
C4 C 0.4220(5) 0.6764(14) 0.4343(3) 0.0192(15) Uani 1 1 d . U . . .
C5 C 0.3842(5) 0.4800(14) 0.4626(3) 0.0169(14) Uani 1 1 d . U . . .
C6 C 0.2811(5) 0.2009(14) 0.4889(3) 0.0179(14) Uani 1 1 d . U . . .
C7 C 0.4234(5) 0.3255(13) 0.4991(3) 0.0161(14) Uani 1 1 d . U . . .
C8 C 0.3620(5) 0.1521(13) 0.5166(3) 0.0156(14) Uani 1 1 d . U . . .
C9 C 0.5044(5) 0.2787(13) 0.5274(3) 0.0175(14) Uani 1 1 d . U . . .
C10 C 0.4012(5) 0.0000(13) 0.5532(3) 0.0155(14) Uani 1 1 d . U . . .
C11 C 0.3626(5) -0.1988(14) 0.5812(3) 0.0182(14) Uani 1 1 d . U . . .
C12 C 0.2744(5) -0.2742(13) 0.5718(3) 0.0155(14) Uani 1 1 d . U . . .
H12 H 0.2342 -0.2003 0.5475 0.019 Uiso 1 1 calc R . . . .
C13 C 0.2567(6) -0.4767(16) 0.6048(4) 0.0282(17) Uani 1 1 d . U . . .
H13 H 0.2019 -0.5541 0.6045 0.034 Uiso 1 1 calc R . . . .
C14 C 0.3238(6) -0.5496(15) 0.6363(3) 0.0260(17) Uani 1 1 d . U . . .
H14 H 0.3215 -0.6833 0.6599 0.031 Uiso 1 1 calc R . . . .
C15 C 0.2268(5) 0.5189(15) 0.4278(3) 0.0209(16) Uani 1 1 d . U . . .
H15A H 0.2368 0.6908 0.4272 0.025 Uiso 1 1 calc R . . . .
H15B H 0.1718 0.4893 0.4480 0.025 Uiso 1 1 calc R . . . .
C16 C 0.2180(5) 0.4304(15) 0.3688(3) 0.0236(16) Uani 1 1 d . U . . .
C17 C 0.1214(6) 0.4194(19) 0.2923(4) 0.033(2) Uani 1 1 d . U . . .
H17A H 0.1184 0.2458 0.2939 0.039 Uiso 1 1 calc R . . . .
H17B H 0.1654 0.4649 0.2643 0.039 Uiso 1 1 calc R . . . .
C18 C 0.0337(6) 0.521(2) 0.2775(4) 0.037(2) Uani 1 1 d . U . . .
H18A H 0.0137 0.4528 0.2424 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.0386 0.6917 0.2737 0.055 Uiso 1 1 calc GR . . . .
H18C H -0.0082 0.4836 0.3069 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.5580(5) -0.0435(13) 0.5869(3) 0.0189(15) Uani 1 1 d . U . . .
H19A H 0.6134 0.0018 0.5688 0.023 Uiso 1 1 calc R . . . .
H19B H 0.5508 -0.2152 0.5822 0.023 Uiso 1 1 calc R . . . .
C20 C 0.5646(5) 0.0102(14) 0.6482(4) 0.0209(15) Uani 1 1 d . U . . .
C21 C 0.6493(6) -0.0739(18) 0.7282(4) 0.0308(19) Uani 1 1 d . U . . .
H21A H 0.6719 -0.2209 0.7448 0.037 Uiso 1 1 calc R . . . .
H21B H 0.5957 -0.0290 0.7484 0.037 Uiso 1 1 calc R . . . .
C22 C 0.7154(7) 0.115(2) 0.7338(4) 0.041(2) Uani 1 1 d . U . . .
H22A H 0.7666 0.0761 0.7115 0.061 Uiso 1 1 calc GR . . . .
H22B H 0.7324 0.1308 0.7729 0.061 Uiso 1 1 calc GR . . . .
H22C H 0.6907 0.2643 0.7208 0.061 Uiso 1 1 calc GR . . . .


_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
S1 C1 1.689(10) . ?
S1 C4 1.715(8) . ?
S2 C11 1.720(8) . ?
S2 C14 1.694(9) . ?
O1 C6 1.232(9) . ?
O2 C9 1.222(9) . ?
O3 C16 1.198(10) . ?
O4 C16 1.333(10) . ?
O4 C17 1.463(11) . ?
O5 C20 1.203(11) . ?
O6 C20 1.325(9) . ?
O6 C21 1.452(10) . ?
N1 C5 1.393(10) . ?
N1 C6 1.418(10) . ?
N1 C15 1.456(10) . ?
N2 C9 1.418(10) . ?
N2 C10 1.401(9) . ?
N2 C19 1.436(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.362(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.408(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.446(11) . ?
C4 C5 1.433(11) . ?
C5 C7 1.381(10) . ?
C6 C8 1.438(10) . ?
C7 C8 1.429(10) . ?
C7 C9 1.443(10) . ?
C8 C10 1.373(10) . ?
C10 C11 1.444(11) . ?
C11 C12 1.439(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.425(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.346(13) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.514(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.509(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.510(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.486(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C1 S1 C4 92.6(4) . . ?
C14 S2 C11 92.7(4) . . ?
C16 O4 C17 115.4(7) . . ?
C20 O6 C21 117.5(7) . . ?
C5 N1 C6 111.9(6) . . ?
C5 N1 C15 128.7(7) . . ?
C6 N1 C15 119.1(6) . . ?
C9 N2 C19 119.8(6) . . ?
C10 N2 C9 111.3(6) . . ?
C10 N2 C19 128.5(7) . . ?
S1 C1 H1 123.5 . . ?
C2 C1 S1 113.0(7) . . ?
C2 C1 H1 123.5 . . ?
C1 C2 H2 123.2 . . ?
C1 C2 C3 113.5(8) . . ?
C3 C2 H2 123.2 . . ?
C2 C3 H3 124.7 . . ?
C2 C3 C4 110.5(7) . . ?
C4 C3 H3 124.7 . . ?
C3 C4 S1 110.3(6) . . ?
C5 C4 S1 126.4(6) . . ?
C5 C4 C3 123.3(7) . . ?
N1 C5 C4 125.2(7) . . ?
C7 C5 N1 106.3(7) . . ?
C7 C5 C4 128.5(7) . . ?
O1 C6 N1 121.8(7) . . ?
O1 C6 C8 133.8(7) . . ?
N1 C6 C8 104.4(6) . . ?
C5 C7 C8 109.8(6) . . ?
C5 C7 C9 142.6(7) . . ?
C8 C7 C9 107.6(6) . . ?
C7 C8 C6 107.5(6) . . ?
C10 C8 C6 142.9(7) . . ?
C10 C8 C7 109.6(6) . . ?
O2 C9 N2 122.0(7) . . ?
O2 C9 C7 133.5(7) . . ?
N2 C9 C7 104.5(6) . . ?
N2 C10 C11 125.2(7) . . ?
C8 C10 N2 107.0(7) . . ?
C8 C10 C11 127.8(7) . . ?
C10 C11 S2 126.2(6) . . ?
C12 C11 S2 110.6(6) . . ?
C12 C11 C10 123.2(7) . . ?
C11 C12 H12 125.2 . . ?
C13 C12 C11 109.6(7) . . ?
C13 C12 H12 125.2 . . ?
C12 C13 H13 122.7 . . ?
C14 C13 C12 114.6(8) . . ?
C14 C13 H13 122.7 . . ?
S2 C14 H14 123.8 . . ?
C13 C14 S2 112.5(7) . . ?
C13 C14 H14 123.8 . . ?
N1 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
N1 C15 C16 112.0(7) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
O3 C16 O4 123.9(8) . . ?
O3 C16 C15 126.9(7) . . ?
O4 C16 C15 109.2(7) . . ?
O4 C17 H17A 110.4 . . ?
O4 C17 H17B 110.4 . . ?
O4 C17 C18 106.8(7) . . ?
H17A C17 H17B 108.6 . . ?
C18 C17 H17A 110.4 . . ?
C18 C17 H17B 110.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 108.7 . . ?
N2 C19 H19B 108.7 . . ?
N2 C19 C20 114.3(6) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
O5 C20 O6 125.6(8) . . ?
O5 C20 C19 125.0(7) . . ?
O6 C20 C19 109.3(7) . . ?
O6 C21 H21A 109.7 . . ?
O6 C21 H21B 109.7 . . ?
O6 C21 C22 109.9(8) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
S1 C1 C2 C3 0.8(11) . . . . ?
S1 C4 C5 N1 -4.0(11) . . . . ?
S1 C4 C5 C7 174.5(6) . . . . ?
S2 C11 C12 C13 -1.2(8) . . . . ?
O1 C6 C8 C7 178.6(9) . . . . ?
O1 C6 C8 C10 -0.9(18) . . . . ?
N1 C5 C7 C8 0.1(8) . . . . ?
N1 C5 C7 C9 -177.6(10) . . . . ?
N1 C6 C8 C7 -1.3(8) . . . . ?
N1 C6 C8 C10 179.2(10) . . . . ?
N1 C15 C16 O3 -6.4(13) . . . . ?
N1 C15 C16 O4 171.2(7) . . . . ?
N2 C10 C11 S2 2.9(11) . . . . ?
N2 C10 C11 C12 -177.2(7) . . . . ?
N2 C19 C20 O5 -3.9(12) . . . . ?
N2 C19 C20 O6 177.9(7) . . . . ?
C1 S1 C4 C3 0.7(6) . . . . ?
C1 S1 C4 C5 179.5(7) . . . . ?
C1 C2 C3 C4 -0.3(10) . . . . ?
C2 C3 C4 S1 -0.3(8) . . . . ?
C2 C3 C4 C5 -179.3(7) . . . . ?
C3 C4 C5 N1 174.7(7) . . . . ?
C3 C4 C5 C7 -6.7(12) . . . . ?
C4 S1 C1 C2 -0.8(8) . . . . ?
C4 C5 C7 C8 -178.7(7) . . . . ?
C4 C5 C7 C9 3.6(16) . . . . ?
C5 N1 C6 O1 -178.5(7) . . . . ?
C5 N1 C6 C8 1.4(8) . . . . ?
C5 N1 C15 C16 93.3(9) . . . . ?
C5 C7 C8 C6 0.8(8) . . . . ?
C5 C7 C8 C10 -179.6(7) . . . . ?
C5 C7 C9 O2 -1.3(18) . . . . ?
C5 C7 C9 N2 179.6(10) . . . . ?
C6 N1 C5 C4 177.8(7) . . . . ?
C6 N1 C5 C7 -1.0(8) . . . . ?
C6 N1 C15 C16 -92.4(8) . . . . ?
C6 C8 C10 N2 179.2(10) . . . . ?
C6 C8 C10 C11 -1.2(16) . . . . ?
C7 C8 C10 N2 -0.2(8) . . . . ?
C7 C8 C10 C11 179.4(7) . . . . ?
C8 C7 C9 O2 -179.0(8) . . . . ?
C8 C7 C9 N2 1.8(8) . . . . ?
C8 C10 C11 S2 -176.6(6) . . . . ?
C8 C10 C11 C12 3.3(12) . . . . ?
C9 N2 C10 C8 1.4(8) . . . . ?
C9 N2 C10 C11 -178.2(7) . . . . ?
C9 N2 C19 C20 100.5(8) . . . . ?
C9 C7 C8 C6 179.3(7) . . . . ?
C9 C7 C8 C10 -1.0(8) . . . . ?
C10 N2 C9 O2 178.7(7) . . . . ?
C10 N2 C9 C7 -2.0(8) . . . . ?
C10 N2 C19 C20 -87.4(9) . . . . ?
C10 C11 C12 C13 178.9(7) . . . . ?
C11 S2 C14 C13 -1.3(7) . . . . ?
C11 C12 C13 C14 0.2(10) . . . . ?
C12 C13 C14 S2 0.9(10) . . . . ?
C14 S2 C11 C10 -178.7(7) . . . . ?
C14 S2 C11 C12 1.4(6) . . . . ?
C15 N1 C5 C4 -7.6(12) . . . . ?
C15 N1 C5 C7 173.6(7) . . . . ?
C15 N1 C6 O1 6.3(11) . . . . ?
C15 N1 C6 C8 -173.7(6) . . . . ?
C16 O4 C17 C18 175.2(8) . . . . ?
C17 O4 C16 O3 5.5(13) . . . . ?
C17 O4 C16 C15 -172.3(8) . . . . ?
C19 N2 C9 O2 -8.0(11) . . . . ?
C19 N2 C9 C7 171.3(7) . . . . ?
C19 N2 C10 C8 -171.2(7) . . . . ?
C19 N2 C10 C11 9.2(12) . . . . ?
C20 O6 C21 C22 -90.7(10) . . . . ?
C21 O6 C20 O5 -1.7(13) . . . . ?
C21 O6 C20 C19 176.5(7) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 1 0.0180 -0.0015 -0.0010 0.9997 0.0621 0.0147 -0.0038
0 0 -1 0.0131 0.0015 0.0010 -0.9997 -0.0621 -0.0147 0.0038
-1 0 0 0.0418 -0.9994 0.0003 -0.0004 -0.0141 0.0368 -0.0922
1 0 0 0.0345 0.9994 -0.0003 0.0004 0.0141 -0.0368 0.0922
-4 -3 -1 0.1673 -4.0019 -2.9999 -1.0616 -0.2730 0.8643 -0.0478
0 1 0 0.1892 0.0019 1.0007 0.0201 0.0515 -0.2440 -0.1057

_olex2_date_sample_data_collection 2016-01-16
_olex2_date_sample_submission    2015-12-15
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.69(5)
2 0.31(5)

####################################################################### 
# 
# 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_2A
_database_code_depnum_ccdc_archive 'CCDC 1508453'
_audit_update_record             
;
2016-10-05 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OFFPLC
_nottingham_internal_coll_number 14313
_nottingham_internal_coll_client FFP/DBA
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '60.0000, 240.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pczfp
_nottingham_internal_coll_date   06/01/2015
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 09/01/2015
_nottingham_internal_process_user pczfp
_nottingham_internal_solution_date 16/08/2016
_nottingham_internal_solution_user pczfp
_nottingham_internal_refinement_date 16/08/2016
_nottingham_internal_refinement_user pczfp
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date 18/08/2016
_nottingham_internal_self_validation_user pczfp/pczwl
_nottingham_internal_validation_date 4/10/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 4/10/2016
_refine_special_details          ?
_audit_creation_date             2016-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 N2 O4 S2'
_chemical_formula_sum            'C18 H14 N2 O4 S2'
_chemical_formula_weight         386.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H14 N2 O4 S2'
_chemical_oxdiff_usercomment     
'OFFPLC #14313 GVA-452 120K, FOMBLIN FILM ON A MICROMOUNT FOR FFP/DBA'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.7666(8)
_cell_length_b                   4.7286(3)
_cell_length_c                   25.9341(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.914(6)
_cell_angle_gamma                90
_cell_volume                     1672.13(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3082
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.1220
_cell_measurement_theta_min      3.2200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.141
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.2716
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.0197
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8613
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.250
_diffrn_reflns_theta_min         3.241
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.3271
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   22.00  113.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       42.5073   37.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega   63.00   90.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       42.5073 -125.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   24.00  108.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       42.5073   37.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   91.00  173.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega  102.00  144.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -15.0000 -120.0000 42

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00   87.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
  7 omega   29.00   58.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -15.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00   98.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00  103.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
 10 omega   31.00  105.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
 11 omega   12.00  114.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       42.5073   77.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
 12 omega   17.00  111.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       42.5073   57.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 13 omega    2.00   96.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       42.5073 -125.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 14 omega   78.00  124.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000    0.0000 46
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_UB_11      -0.0000529000
_diffrn_orient_matrix_UB_12      0.0307935000
_diffrn_orient_matrix_UB_13      -0.0591271000
_diffrn_orient_matrix_UB_21      -0.1129781000
_diffrn_orient_matrix_UB_22      0.0011357000
_diffrn_orient_matrix_UB_23      -0.0081825000
_diffrn_orient_matrix_UB_31      0.0003652000
_diffrn_orient_matrix_UB_32      0.3244291000
_diffrn_orient_matrix_UB_33      0.0056324000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2597
_reflns_number_total             3294
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0899P)²+0.1524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1623
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C12(H12), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.45045(6) 0.57190(17) 0.30689(3) 0.0320(2) Uani 1 1 d . . . . .
S2 S 0.10900(5) -0.14999(19) 0.50390(3) 0.0359(2) Uani 1 1 d . . . . .
O1 O 0.14035(14) 0.2666(5) 0.41077(8) 0.0298(5) Uani 1 1 d . . . . .
O2 O 0.53546(14) -0.2486(4) 0.44966(7) 0.0251(4) Uani 1 1 d . . . . .
O3 O 0.24728(17) 0.1424(5) 0.27518(9) 0.0373(5) Uani 1 1 d . . . . .
O4 O 0.14504(19) 0.5080(6) 0.25393(8) 0.0422(6) Uani 1 1 d . . . . .
N1 N 0.28622(17) 0.3397(5) 0.37668(9) 0.0241(5) Uani 1 1 d . . . . .
N2 N 0.39033(17) -0.3037(5) 0.48461(9) 0.0238(5) Uani 1 1 d . . . . .
H2 H 0.416(3) -0.452(8) 0.5070(14) 0.029 Uiso 1 1 d R . . . .
C1 C 0.5692(2) 0.5231(7) 0.29745(12) 0.0339(7) Uani 1 1 d . . . . .
H1 H 0.6000 0.6261 0.2727 0.041 Uiso 1 1 calc R . . . .
C2 C 0.6150(2) 0.3215(7) 0.32900(12) 0.0339(7) Uani 1 1 d . . . . .
H2A H 0.6815 0.2685 0.3288 0.041 Uiso 1 1 calc R . . . .
C3 C 0.5537(2) 0.1983(7) 0.36222(11) 0.0302(6) Uani 1 1 d . . . . .
H3 H 0.5744 0.0549 0.3870 0.036 Uiso 1 1 calc R . . . .
C4 C 0.4598(2) 0.3109(6) 0.35459(11) 0.0260(6) Uani 1 1 d . . . . .
C5 C 0.3815(2) 0.2257(6) 0.38264(10) 0.0229(6) Uani 1 1 d . . . . .
C6 C 0.2271(2) 0.2090(6) 0.41089(10) 0.0256(6) Uani 1 1 d . . . . .
C7 C 0.3849(2) 0.0233(6) 0.42155(10) 0.0223(6) Uani 1 1 d . . . . .
C8 C 0.2927(2) 0.0098(6) 0.44009(10) 0.0249(6) Uani 1 1 d . . . . .
C9 C 0.4488(2) -0.1819(6) 0.45093(10) 0.0233(6) Uani 1 1 d . . . . .
C10 C 0.2968(2) -0.1903(6) 0.47894(10) 0.0237(6) Uani 1 1 d . . . . .
C11 C 0.2273(2) -0.2821(6) 0.51157(10) 0.0242(6) Uani 1 1 d . . . . .
C12 C 0.2410(2) -0.4793(8) 0.55197(12) 0.0330(7) Uani 1 1 d . . . . .
H12 H 0.3002 -0.5804 0.5620 0.040 Uiso 1 1 calc R . . . .
C13 C 0.1553(2) -0.5094(9) 0.57601(13) 0.0415(8) Uani 1 1 d . . . . .
H13 H 0.1513 -0.6321 0.6046 0.050 Uiso 1 1 calc R . . . .
C14 C 0.0797(2) -0.3466(8) 0.55436(12) 0.0356(7) Uani 1 1 d . . . . .
H14 H 0.0172 -0.3428 0.5660 0.043 Uiso 1 1 calc R . . . .
C15 C 0.2385(2) 0.5229(7) 0.33656(11) 0.0277(6) Uani 1 1 d . . . . .
H15A H 0.2823 0.6836 0.3315 0.033 Uiso 1 1 calc R . . . .
H15B H 0.1778 0.6002 0.3477 0.033 Uiso 1 1 calc R . . . .
C16 C 0.2128(2) 0.3662(7) 0.28531(11) 0.0287(6) Uani 1 1 d . . . . .
C17 C 0.1156(3) 0.3828(11) 0.20287(14) 0.0550(11) Uani 1 1 d . . . . .
H17A H 0.1142 0.1741 0.2059 0.066 Uiso 1 1 calc R . . . .
H17B H 0.1634 0.4338 0.1792 0.066 Uiso 1 1 calc R . . . .
C18 C 0.0181(3) 0.4875(11) 0.18181(16) 0.0575(11) Uani 1 1 d . . . . .
H18A H -0.0033 0.3976 0.1481 0.086 Uiso 1 1 calc GR . . . .
H18B H 0.0207 0.6930 0.1772 0.086 Uiso 1 1 calc GR . . . .
H18C H -0.0284 0.4422 0.2060 0.086 Uiso 1 1 calc GR . . . .


_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
S1 C1 1.701(3) . ?
S1 C4 1.740(3) . ?
S2 C11 1.730(3) . ?
S2 C14 1.699(3) . ?
O1 C6 1.225(3) . ?
O2 C9 1.239(3) . ?
O3 C16 1.203(4) . ?
O4 C16 1.332(4) . ?
O4 C17 1.456(4) . ?
N1 C5 1.407(4) . ?
N1 C6 1.425(4) . ?
N1 C15 1.441(4) . ?
N2 H2 0.95(4) . ?
N2 C9 1.391(3) . ?
N2 C10 1.384(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.354(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.412(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 C5 1.439(4) . ?
C5 C7 1.386(4) . ?
C6 C8 1.445(4) . ?
C7 C8 1.420(4) . ?
C7 C9 1.453(4) . ?
C8 C10 1.377(4) . ?
C10 C11 1.429(4) . ?
C11 C12 1.396(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.415(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.353(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.520(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.464(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 91.59(15) . . ?
C14 S2 C11 91.93(15) . . ?
C16 O4 C17 115.8(3) . . ?
C5 N1 C6 111.6(2) . . ?
C5 N1 C15 129.5(2) . . ?
C6 N1 C15 117.9(2) . . ?
C9 N2 H2 119(2) . . ?
C10 N2 H2 128(2) . . ?
C10 N2 C9 112.5(2) . . ?
S1 C1 H1 123.7 . . ?
C2 C1 S1 112.7(2) . . ?
C2 C1 H1 123.7 . . ?
C1 C2 H2A 123.5 . . ?
C1 C2 C3 113.0(3) . . ?
C3 C2 H2A 123.5 . . ?
C2 C3 H3 123.9 . . ?
C4 C3 C2 112.2(3) . . ?
C4 C3 H3 123.9 . . ?
C3 C4 S1 110.5(2) . . ?
C3 C4 C5 124.7(3) . . ?
C5 C4 S1 124.8(2) . . ?
N1 C5 C4 126.1(3) . . ?
C7 C5 N1 106.4(2) . . ?
C7 C5 C4 127.5(3) . . ?
O1 C6 N1 122.8(3) . . ?
O1 C6 C8 133.2(3) . . ?
N1 C6 C8 103.9(2) . . ?
C5 C7 C8 109.6(2) . . ?
C5 C7 C9 143.2(3) . . ?
C8 C7 C9 107.3(2) . . ?
C7 C8 C6 108.4(2) . . ?
C10 C8 C6 142.3(3) . . ?
C10 C8 C7 109.3(3) . . ?
O2 C9 N2 123.6(3) . . ?
O2 C9 C7 132.2(3) . . ?
N2 C9 C7 104.2(2) . . ?
N2 C10 C11 120.6(3) . . ?
C8 C10 N2 106.7(2) . . ?
C8 C10 C11 132.7(3) . . ?
C10 C11 S2 121.2(2) . . ?
C12 C11 S2 110.8(2) . . ?
C12 C11 C10 127.9(3) . . ?
C11 C12 H12 124.4 . . ?
C11 C12 C13 111.3(3) . . ?
C13 C12 H12 124.4 . . ?
C12 C13 H13 123.2 . . ?
C14 C13 C12 113.6(3) . . ?
C14 C13 H13 123.2 . . ?
S2 C14 H14 123.8 . . ?
C13 C14 S2 112.3(2) . . ?
C13 C14 H14 123.8 . . ?
N1 C15 H15A 109.3 . . ?
N1 C15 H15B 109.3 . . ?
N1 C15 C16 111.5(2) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
O3 C16 O4 125.0(3) . . ?
O3 C16 C15 124.6(3) . . ?
O4 C16 C15 110.3(3) . . ?
O4 C17 H17A 109.9 . . ?
O4 C17 H17B 109.9 . . ?
O4 C17 C18 109.1(3) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
N2 H2 O2 0.95(4) 1.87(4) 2.820(3) 178(3) 3_646

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
S1 C1 C2 C3 0.2(4) . . . . ?
S1 C4 C5 N1 -0.8(4) . . . . ?
S1 C4 C5 C7 -178.8(2) . . . . ?
S2 C11 C12 C13 -1.6(4) . . . . ?
O1 C6 C8 C7 176.5(3) . . . . ?
O1 C6 C8 C10 -2.3(7) . . . . ?
N1 C5 C7 C8 -0.1(3) . . . . ?
N1 C5 C7 C9 -179.7(4) . . . . ?
N1 C6 C8 C7 -1.7(3) . . . . ?
N1 C6 C8 C10 179.5(4) . . . . ?
N1 C15 C16 O3 -16.6(4) . . . . ?
N1 C15 C16 O4 161.7(3) . . . . ?
N2 C10 C11 S2 -178.2(2) . . . . ?
N2 C10 C11 C12 1.5(5) . . . . ?
C1 S1 C4 C3 0.9(2) . . . . ?
C1 S1 C4 C5 -179.8(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 S1 -1.0(3) . . . . ?
C2 C3 C4 C5 179.7(3) . . . . ?
C3 C4 C5 N1 178.5(3) . . . . ?
C3 C4 C5 C7 0.5(5) . . . . ?
C4 S1 C1 C2 -0.6(3) . . . . ?
C4 C5 C7 C8 178.2(3) . . . . ?
C4 C5 C7 C9 -1.4(6) . . . . ?
C5 N1 C6 O1 -176.7(3) . . . . ?
C5 N1 C6 C8 1.7(3) . . . . ?
C5 N1 C15 C16 71.9(4) . . . . ?
C5 C7 C8 C6 1.1(3) . . . . ?
C5 C7 C8 C10 -179.6(2) . . . . ?
C5 C7 C9 O2 0.2(6) . . . . ?
C5 C7 C9 N2 179.9(4) . . . . ?
C6 N1 C5 C4 -179.4(3) . . . . ?
C6 N1 C5 C7 -1.0(3) . . . . ?
C6 N1 C15 C16 -95.4(3) . . . . ?
C6 C8 C10 N2 178.3(4) . . . . ?
C6 C8 C10 C11 -3.5(7) . . . . ?
C7 C8 C10 N2 -0.5(3) . . . . ?
C7 C8 C10 C11 177.7(3) . . . . ?
C8 C7 C9 O2 -179.4(3) . . . . ?
C8 C7 C9 N2 0.2(3) . . . . ?
C8 C10 C11 S2 3.8(5) . . . . ?
C8 C10 C11 C12 -176.5(3) . . . . ?
C9 N2 C10 C8 0.7(3) . . . . ?
C9 N2 C10 C11 -177.8(2) . . . . ?
C9 C7 C8 C6 -179.1(2) . . . . ?
C9 C7 C8 C10 0.2(3) . . . . ?
C10 N2 C9 O2 179.2(3) . . . . ?
C10 N2 C9 C7 -0.5(3) . . . . ?
C10 C11 C12 C13 178.7(3) . . . . ?
C11 S2 C14 C13 -0.8(3) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C12 C13 C14 S2 0.0(5) . . . . ?
C14 S2 C11 C10 -178.9(3) . . . . ?
C14 S2 C11 C12 1.4(3) . . . . ?
C15 N1 C5 C4 12.6(5) . . . . ?
C15 N1 C5 C7 -169.0(3) . . . . ?
C15 N1 C6 O1 -7.2(4) . . . . ?
C15 N1 C6 C8 171.2(2) . . . . ?
C16 O4 C17 C18 157.3(4) . . . . ?
C17 O4 C16 O3 -3.1(5) . . . . ?
C17 O4 C16 C15 178.7(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 0 0.1284 0.0025 1.0005 -0.0016 0.0309 0.0009 0.3246
0 -1 0 0.1432 -0.0025 -1.0005 0.0016 -0.0309 -0.0009 -0.3246
0 0 1 0.0181 0.0000 -0.0000 0.9998 -0.0591 -0.0082 0.0056
0 0 -1 0.0098 -0.0000 0.0000 -0.9998 0.0591 0.0082 -0.0056
-1 0 -1 0.0098 -0.9997 0.0002 -0.9996 0.0592 0.1211 -0.0059
1 0 1 0.0098 0.9997 -0.0002 0.9996 -0.0592 -0.1211 0.0059

_olex2_date_sample_data_collection 2015-01-06
_olex2_date_sample_submission    2014-12-19
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_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_2E
_database_code_depnum_ccdc_archive 'CCDC 1508454'
_audit_update_record             
;
2016-10-05 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OFFPLQ
_nottingham_internal_coll_number 14923
_nottingham_internal_coll_client FFP/DBA
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'ofand \w scans'
_nottingham_internal_coll_frame_time 'degrees,, 60.00, 240.00'
_nottingham_internal_coll_frame_width 'in, 1.00'
_nottingham_internal_coll_user   pczfp
_nottingham_internal_coll_date   15/01/2016
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'XtalLAB PRO, A00000876'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 20/01/2016
_nottingham_internal_process_user pczfp
_nottingham_internal_solution_date 20/01/2016
_nottingham_internal_solution_user pczfp
_nottingham_internal_refinement_date 20/01/2016
_nottingham_internal_refinement_user pczfp
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date 16/08/2016
_nottingham_internal_self_validation_user pczfp/pczwl
_nottingham_internal_validation_date 5/10/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 5/10/2016
_refine_special_details          
;
In each molecule one of the thiophene rings is disordered over two orientations, 
which is observed only for the sulphur and opposite carbon atoms. The occupancies 
of the disordered atoms were refined competitively, converging at ratios of 
0.53:0.47 and 0.56:0.44, for molecules A and B, respectively. Chemically equivalent 
bonds of the disordered atoms were restrained to be approximately equal. 

The 2-methylbutyl group of each molecule is also disordered over two orientations. 
The occupancies of the disordered atoms were refined competitively, converging at 
ratios of 0.73:0.27 and 0.77:0.23, for molecules A and B, respectively. Chemically 
equivalent bonds of the disordered atoms were restrained to be approximately equal, 
and the C16-C18-C19 bond angle was restrained to be approxiamtely equal.

Enhanced rigid bond and similarity restraints were applied to the entrire structure.
;
_vrf_PLAT340_2E                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01727 Ang.  
RESPONSE: The is due to the overall low quality of the data.
;
_audit_creation_date             2016-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H18 N2 O2 S2'
_chemical_formula_sum            'C19 H18 N2 O2 S2'
_chemical_formula_weight         370.47
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H18N2O2S2
_chemical_oxdiff_usercomment     
'OFFPLQ #14923 MM-19 IN FOMBLIN FILM ON A MICROMOUNT FOR FFP/DBA'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   39.546(4)
_cell_length_b                   39.546(4)
_cell_length_c                   5.9306(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8032.0(18)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    5825
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.5900
_cell_measurement_theta_min      3.8550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.827
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41n (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3492
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 3 -4 0.0817
0 -3 4 0.1146
-5 1 0 0.0109
-3 5 0 0.0171
3 -5 0 0.0171
5 -1 0 0.0184

_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.029
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0396 3.2108 -4.0069 0.7000 0.7740 0.1245
0.0365 -3.2102 4.0093 -0.6906 -0.7776 -0.1684
-5.0109 0.9972 0.0100 0.0182 0.0136 -0.2051
-2.9877 4.9733 -0.0037 -0.1142 0.1467 -0.0603
2.9877 -4.9733 0.0037 0.1142 -0.1467 0.0603
5.0109 -0.9972 -0.0100 -0.0182 -0.0136 0.2051

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            22325
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.490
_diffrn_reflns_theta_min         3.872
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'PILATUS3 R 200K Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  33.00   1.00   60.00    --    0.00 -82.00-180.00   66
  2  ω    -33.00  33.00   1.00   60.00    --    0.00 -82.00-150.00   66
  3  ω     13.00  71.00   1.00  240.00    --  102.10 -38.00-120.00   58
  4  ω     13.00  71.00   1.00  240.00    --  102.10 -38.00 -60.00   58
  5  ω     13.00 134.00   1.00  240.00    --  102.10 -19.00  30.00  121
  6  ω     13.00  71.00   1.00  240.00    --  102.10 -38.00 -90.00   58
  7  ω     13.00  71.00   1.00  240.00    --  102.10 -38.00  60.00   58
  8  ω     13.00  71.00   1.00  240.00    --  102.10 -38.00  30.00   58
  9  ω     79.00 191.00   1.00  240.00    --  102.10  38.00 150.00  112
 10  ω    -89.00  32.00   1.00   60.00    --    0.00 -19.00 -60.00  121
 11  ω    -89.00  23.00   1.00   60.00    --    0.00 -38.00  60.00  112
 12  ω     13.00  71.00   1.00  240.00    --  102.10 -38.00-180.00   58
 13  ω     13.00 135.00   1.00  240.00    --  102.10 -82.00-180.00  122
 14  ω     74.00 133.00   1.00  240.00    --  102.10  66.00-167.00   59
 15  ω     70.00 191.00   1.00  240.00    --  102.10  19.00  60.00  121
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'XtalLAB PRO MM007, PILATUS3 R 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0097891000
_diffrn_orient_matrix_UB_12      -0.0289941000
_diffrn_orient_matrix_UB_13      -0.1953862000
_diffrn_orient_matrix_UB_21      0.0031836000
_diffrn_orient_matrix_UB_22      0.0312895000
_diffrn_orient_matrix_UB_23      -0.1689168000
_diffrn_orient_matrix_UB_31      0.0436803000
_diffrn_orient_matrix_UB_32      0.0140959000
_diffrn_orient_matrix_UB_33      -0.0311191000
_diffrn_radiation_collimation    'VariMax VHF mirror optic'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_source                   'rotating anode'
_diffrn_source_current           30
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'MicroMax 007 HF'
_diffrn_source_voltage           40
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4195
_reflns_number_total             6948
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41n (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41n (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41n (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         6948
_refine_ls_number_restraints     1176
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0837
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1832P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2655
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.80(6) 0.20(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C11A-C12C \\sim C11A-C12A
 with sigma of 0.02
 S2A-C11A \\sim S2C-C11A
 with sigma of 0.02
 C11A-C12A \\sim C11A-C12C
 with sigma of 0.02
 C13A-C12A \\sim C14A-C12C
 with sigma of 0.02
 S2C-C13A \\sim S2A-C14A
 with sigma of 0.02
 C14A-C12C \\sim C13A-C12A
 with sigma of 0.02
 C14A-C12C \\sim C14A-C13A
 with sigma of 0.02
 C4B-C3B \\sim C11B-C12D \\sim C11B-C12B
 with sigma of 0.02
 S1B-C1B \\sim S2B-C14B \\sim S2D-C13B
 with sigma of 0.02
 C2B-C3B \\sim C12D-C14B \\sim C13B-C12B
 with sigma of 0.02
 S1B-C4B \\sim S2D-C11B \\sim S2B-C11B
 with sigma of 0.02
 S1B-C1B \\sim S2D-C13B \\sim S2B-C14B
 with sigma of 0.02
 C1B-C2B \\sim C13B-C14B
 with sigma of 0.02
 C16B-C18B \\sim C18B-C19B
 with sigma of 0.02
 N1B-C15B \\sim N1B-C15D \\sim N1A-C15A
 with sigma of 0.02
 C16B-C15B \\sim C16D-C15D \\sim C16A-C15A \\sim C16C-C15A
 with sigma of 0.02
 C18D-C16D \\sim C18B-C16B \\sim C18C-C16C \\sim C18A-C16A
 with sigma of 0.02
 C19C-C18C \\sim C19A-C18A \\sim C19D-C18D \\sim C19B-C18B
 with sigma of 0.02
 C16D-C19D \\sim C16B-C19B \\sim C16C-C19C \\sim C16A-C19A
 with sigma of 0.02
 C17D-C16D \\sim C17B-C16B \\sim C17A-C16A \\sim C17C-C16C
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(S2D)=Sof(C12D)=Sof(H12D)=Sof(H13A)=Sof(H14A)=1-FVAR(1)
 Sof(S2B)=Sof(C12B)=Sof(H12B)=Sof(H13B)=Sof(H14B)=FVAR(1)
 Sof(S2C)=Sof(C12C)=Sof(H12C)=Sof(H13D)=Sof(H14D)=1-FVAR(2)
 Sof(S2A)=Sof(C12A)=Sof(H12A)=Sof(H13C)=Sof(H14C)=FVAR(2)
 Sof(H15G)=Sof(H15H)=Sof(C16C)=Sof(H16C)=Sof(C17C)=Sof(H17J)=Sof(H17K)=
 Sof(H17L)=Sof(C18C)=Sof(H18G)=Sof(H18H)=Sof(C19C)=Sof(H19J)=Sof(H19K)=
 Sof(H19L)=1-FVAR(3)
 Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17G)=Sof(H17H)=
 Sof(H17I)=Sof(C18A)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19G)=Sof(H19H)=
 Sof(H19I)=FVAR(3)
 Sof(C15D)=Sof(H15C)=Sof(H15D)=Sof(C16D)=Sof(H16D)=Sof(C17D)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C18D)=Sof(H18C)=Sof(H18D)=Sof(C19D)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=1-FVAR(4)
 Sof(C15B)=Sof(H15A)=Sof(H15B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(C19B)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C16A(H16A), C16C(H16C), C16B(H16B), C16D(H16D)
7.b Secondary CH2 refined with riding coordinates:
 C15A(H15E,H15F), C15A(H15G,H15H), C18A(H18E,H18F), C18C(H18G,H18H), C15B(H15A,
 H15B), C15D(H15C,H15D), C18B(H18A,H18B), C18D(H18C,H18D)
7.c Me refined with riding coordinates:
 C17D(H17D,H17E,H17F)
7.d Aromatic/amide H refined with riding coordinates:
 N2A(H2A), C1A(H1A), C2A(H2AA), C3A(H3A), C12A(H12A), C12C(H12C), C13A(H13C),
 C13A(H13D), C14A(H14C), C14A(H14D), N2B(H2B), C1B(H1B), C2B(H2BA), C3B(H3B),
 C12B(H12B), C12D(H12D), C13B(H13B), C13B(H13A), C14B(H14B), C14B(H14A)
7.e Idealised Me refined as rotating group:
 C17A(H17G,H17H,H17I), C17C(H17J,H17K,H17L), C19A(H19G,H19H,H19I), C19C(H19J,
 H19K,H19L), C17B(H17A,H17B,H17C), C19B(H19A,H19B,H19C), C19D(H19D,H19E,H19F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.51968(10) 0.65628(9) 0.4604(5) 0.0682(9) Uani 1 1 d . U . . .
S2A S 0.4207(2) 0.3989(2) 0.7347(14) 0.066(2) Uani 0.525(13) 1 d D U P A 1
S2C S 0.3978(3) 0.4202(3) 0.3367(18) 0.067(2) Uani 0.475(13) 1 d D U P A 2
O1A O 0.4118(3) 0.5047(3) 0.2033(16) 0.075(3) Uani 1 1 d . U . . .
O2A O 0.5092(2) 0.5476(2) 1.0170(14) 0.060(2) Uani 1 1 d . U . . .
N1A N 0.4533(3) 0.5641(3) 0.3786(15) 0.061(2) Uani 1 1 d D U . . .
N2A N 0.4690(2) 0.4899(3) 0.8301(17) 0.054(2) Uani 1 1 d . U . . .
H2A H 0.4715 0.4741 0.9243 0.065 Uiso 1 1 calc R . . . .
C1A C 0.5503(4) 0.6867(4) 0.668(2) 0.066(3) Uani 1 1 d . U . . .
H1A H 0.5672 0.7140 0.6490 0.079 Uiso 1 1 calc R . . . .
C2A C 0.5475(4) 0.6668(3) 0.862(2) 0.058(2) Uani 1 1 d . U . . .
H2AA H 0.5616 0.6790 0.9957 0.070 Uiso 1 1 calc R . . . .
C3A C 0.5222(3) 0.6276(3) 0.844(2) 0.056(2) Uani 1 1 d . U . . .
H3A H 0.5183 0.6097 0.9620 0.067 Uiso 1 1 calc R . . . .
C4A C 0.5029(3) 0.6160(3) 0.643(2) 0.058(2) Uani 1 1 d . U . . .
C5A C 0.4776(3) 0.5761(4) 0.569(2) 0.056(2) Uani 1 1 d . U . . .
C6A C 0.4343(4) 0.5220(4) 0.354(2) 0.059(2) Uani 1 1 d . U . . .
C7A C 0.4734(3) 0.5424(3) 0.673(2) 0.052(2) Uani 1 1 d . U . . .
C8A C 0.4478(3) 0.5094(3) 0.542(2) 0.054(2) Uani 1 1 d . U . . .
C9A C 0.4871(3) 0.5289(3) 0.857(2) 0.052(2) Uani 1 1 d . U . . .
C10A C 0.4462(3) 0.4775(4) 0.640(2) 0.054(2) Uani 1 1 d . U . . .
C11A C 0.4250(3) 0.4360(3) 0.5735(18) 0.060(2) Uani 1 1 d D U . . .
C12A C 0.4058(11) 0.4217(8) 0.375(7) 0.069(5) Uani 0.525(13) 1 d D U P A 1
H12A H 0.4051 0.4370 0.2533 0.083 Uiso 0.525(13) 1 calc R . P A 1
C12C C 0.4271(10) 0.4066(8) 0.676(6) 0.070(5) Uani 0.475(13) 1 d D U P A 2
H12C H 0.4447 0.4102 0.7941 0.084 Uiso 0.475(13) 1 calc R . P A 2
C13A C 0.3860(4) 0.3785(3) 0.379(2) 0.078(3) Uani 1 1 d D U . . .
H13C H 0.3685 0.3611 0.2688 0.093 Uiso 0.525(13) 1 calc R . P A 1
H13D H 0.3704 0.3589 0.2722 0.093 Uiso 0.475(13) 1 calc R . P A 2
C14A C 0.3986(4) 0.3683(4) 0.581(2) 0.082(3) Uani 1 1 d D U . . .
H14C H 0.3923 0.3422 0.6100 0.099 Uiso 0.525(13) 1 calc R . P A 1
H14D H 0.3905 0.3431 0.6392 0.099 Uiso 0.475(13) 1 calc R . P A 2
C15A C 0.4401(4) 0.5850(4) 0.241(2) 0.077(3) Uani 1 1 d D U . . .
H15E H 0.4255 0.5686 0.1104 0.093 Uiso 0.73(2) 1 calc R . P B 1
H15F H 0.4630 0.6090 0.1832 0.093 Uiso 0.73(2) 1 calc R . P B 1
H15G H 0.4286 0.5699 0.1011 0.093 Uiso 0.27(2) 1 calc R . P B 2
H15H H 0.4629 0.6103 0.1981 0.093 Uiso 0.27(2) 1 calc R . P B 2
C16A C 0.4134(7) 0.5960(8) 0.376(4) 0.088(4) Uani 0.73(2) 1 d D U P B 1
H16A H 0.4287 0.6163 0.4923 0.105 Uiso 0.73(2) 1 calc R . P B 1
C16C C 0.409(2) 0.593(2) 0.358(10) 0.091(5) Uani 0.27(2) 1 d D U P B 2
H16C H 0.3859 0.5707 0.2842 0.109 Uiso 0.27(2) 1 calc R . P B 2
C17A C 0.3979(7) 0.6114(7) 0.204(5) 0.117(6) Uani 0.73(2) 1 d D U P B 1
H17G H 0.4186 0.6276 0.0964 0.176 Uiso 0.73(2) 1 calc GR . P B 1
H17H H 0.3883 0.6273 0.2763 0.176 Uiso 0.73(2) 1 calc GR . P B 1
H17I H 0.3763 0.5897 0.1231 0.176 Uiso 0.73(2) 1 calc GR . P B 1
C17C C 0.3964(18) 0.6213(15) 0.351(11) 0.097(8) Uani 0.27(2) 1 d D U P B 2
H17J H 0.4053 0.6362 0.2101 0.146 Uiso 0.27(2) 1 calc GR . P B 2
H17K H 0.4074 0.6391 0.4794 0.146 Uiso 0.27(2) 1 calc GR . P B 2
H17L H 0.3679 0.6078 0.3578 0.146 Uiso 0.27(2) 1 calc GR . P B 2
C18A C 0.3793(6) 0.5607(5) 0.482(4) 0.086(4) Uani 0.73(2) 1 d D U P B 1
H18E H 0.3893 0.5441 0.5449 0.103 Uiso 0.73(2) 1 calc R . P B 1
H18F H 0.3608 0.5456 0.3604 0.103 Uiso 0.73(2) 1 calc R . P B 1
C18C C 0.3973(15) 0.5792(15) 0.598(7) 0.100(6) Uani 0.27(2) 1 d D U P B 2
H18G H 0.4214 0.5903 0.6905 0.120 Uiso 0.27(2) 1 calc R . P B 2
H18H H 0.3858 0.5504 0.6005 0.120 Uiso 0.27(2) 1 calc R . P B 2
C19A C 0.3563(6) 0.5669(6) 0.668(4) 0.109(5) Uani 0.73(2) 1 d D U P B 1
H19G H 0.3734 0.5795 0.7974 0.163 Uiso 0.73(2) 1 calc GR . P B 1
H19H H 0.3344 0.5416 0.7141 0.163 Uiso 0.73(2) 1 calc GR . P B 1
H19I H 0.3464 0.5835 0.6111 0.163 Uiso 0.73(2) 1 calc GR . P B 1
C19C C 0.3691(17) 0.5885(18) 0.716(9) 0.116(9) Uani 0.27(2) 1 d D U P B 2
H19J H 0.3811 0.6033 0.8538 0.174 Uiso 0.27(2) 1 calc GR . P B 2
H19K H 0.3452 0.5641 0.7543 0.174 Uiso 0.27(2) 1 calc GR . P B 2
H19L H 0.3625 0.6041 0.6156 0.174 Uiso 0.27(2) 1 calc GR . P B 2
S1B S 0.48209(10) 0.34320(9) 0.6879(5) 0.0731(10) Uani 1 1 d D U . . .
S2B S 0.5791(4) 0.6000(3) 0.417(2) 0.063(2) Uani 0.444(13) 1 d D U P C 1
S2D S 0.6019(4) 0.5783(3) 0.8126(19) 0.076(2) Uani 0.556(13) 1 d D U P C 2
O1B O 0.5891(2) 0.4945(3) 0.9604(14) 0.072(2) Uani 1 1 d . U . . .
O2B O 0.4914(2) 0.4512(2) 0.1292(14) 0.059(2) Uani 1 1 d . U . . .
N1B N 0.5469(3) 0.4358(3) 0.7798(18) 0.065(2) Uani 1 1 d D U . . .
N2B N 0.5308(2) 0.5098(3) 0.3223(17) 0.056(2) Uani 1 1 d . U . . .
H2B H 0.5266 0.5251 0.2328 0.068 Uiso 1 1 calc R . . . .
C1B C 0.4533(4) 0.3131(3) 0.4883(19) 0.067(3) Uani 1 1 d D U . . .
H1B H 0.4378 0.2856 0.5086 0.080 Uiso 1 1 calc R . . . .
C2B C 0.4539(4) 0.3306(3) 0.302(2) 0.064(3) Uani 1 1 d D U . . .
H2BA H 0.4387 0.3174 0.1735 0.077 Uiso 1 1 calc R . . . .
C3B C 0.4808(4) 0.3729(3) 0.312(2) 0.063(3) Uani 1 1 d D U . . .
H3B H 0.4859 0.3905 0.1910 0.076 Uiso 1 1 calc R . . . .
C4B C 0.4976(3) 0.3833(3) 0.523(2) 0.057(2) Uani 1 1 d D U . . .
C5B C 0.5232(3) 0.4233(4) 0.585(2) 0.057(2) Uani 1 1 d . U . . .
C6B C 0.5659(4) 0.4760(4) 0.800(2) 0.063(3) Uani 1 1 d . U . . .
C7B C 0.5274(3) 0.4558(3) 0.481(2) 0.054(2) Uani 1 1 d . U . . .
C8B C 0.5529(3) 0.4895(4) 0.611(2) 0.058(2) Uani 1 1 d . U . . .
C9B C 0.5132(3) 0.4679(3) 0.292(2) 0.052(2) Uani 1 1 d . U . . .
C10B C 0.5553(3) 0.5228(4) 0.512(2) 0.056(2) Uani 1 1 d . U . . .
C11B C 0.5763(3) 0.5625(3) 0.5723(18) 0.061(2) Uani 1 1 d D U . . .
C12B C 0.597(2) 0.5784(9) 0.773(8) 0.073(5) Uani 0.444(13) 1 d D U P C 1
H12B H 0.6002 0.5631 0.8874 0.087 Uiso 0.444(13) 1 calc R . P C 1
C12D C 0.5811(14) 0.5960(8) 0.454(7) 0.072(5) Uani 0.556(13) 1 d D U P C 2
H12D H 0.5710 0.5961 0.3088 0.087 Uiso 0.556(13) 1 calc R . P C 2
C13B C 0.6150(4) 0.6224(4) 0.789(3) 0.086(3) Uani 1 1 d D U . . .
H13B H 0.6298 0.6387 0.9111 0.103 Uiso 0.444(13) 1 calc R . P C 1
H13A H 0.6291 0.6405 0.9060 0.103 Uiso 0.556(13) 1 calc R . P C 2
C14B C 0.6061(4) 0.6331(4) 0.607(2) 0.085(3) Uani 1 1 d D U . . .
H14B H 0.6148 0.6599 0.5810 0.102 Uiso 0.444(13) 1 calc R . P C 1
H14A H 0.6133 0.6592 0.5693 0.102 Uiso 0.556(13) 1 calc R . P C 2
C15B C 0.5628(8) 0.4125(10) 0.892(5) 0.083(4) Uani 0.767(14) 1 d D U P D 1
H15A H 0.5406 0.3878 0.9478 0.099 Uiso 0.767(14) 1 calc R . P D 1
H15B H 0.5785 0.4273 1.0238 0.099 Uiso 0.767(14) 1 calc R . P D 1
C15D C 0.557(2) 0.412(3) 0.920(18) 0.085(5) Uani 0.233(14) 1 d D U P D 2
H15C H 0.5393 0.3838 0.8896 0.102 Uiso 0.233(14) 1 calc R . P D 2
H15D H 0.5555 0.4169 1.0814 0.102 Uiso 0.233(14) 1 calc R . P D 2
C16B C 0.5887(5) 0.4028(6) 0.735(4) 0.093(4) Uani 0.767(14) 1 d D U P D 1
H16B H 0.5706 0.3839 0.6200 0.112 Uiso 0.767(14) 1 calc R . P D 1
C16D C 0.5999(12) 0.4227(16) 0.861(9) 0.095(5) Uani 0.233(14) 1 d D U P D 2
H16D H 0.5913 0.4012 0.7475 0.114 Uiso 0.233(14) 1 calc R . P D 2
C17B C 0.6175(6) 0.4379(6) 0.606(4) 0.101(6) Uani 0.767(14) 1 d D U P D 1
H17A H 0.6037 0.4451 0.4963 0.152 Uiso 0.767(14) 1 calc GR . P D 1
H17B H 0.6358 0.4321 0.5274 0.152 Uiso 0.767(14) 1 calc GR . P D 1
H17C H 0.6320 0.4597 0.7110 0.152 Uiso 0.767(14) 1 calc GR . P D 1
C17D C 0.6300(16) 0.4520(18) 0.710(11) 0.097(9) Uani 0.233(14) 1 d D U P D 2
H17D H 0.6181 0.4627 0.6095 0.145 Uiso 0.233(14) 1 calc R . P D 2
H17E H 0.6503 0.4731 0.8011 0.145 Uiso 0.233(14) 1 calc R . P D 2
H17F H 0.6417 0.4397 0.6208 0.145 Uiso 0.233(14) 1 calc R . P D 2
C18B C 0.6031(7) 0.3801(7) 0.880(4) 0.110(4) Uani 0.767(14) 1 d D U P D 1
H18A H 0.6193 0.3970 1.0045 0.132 Uiso 0.767(14) 1 calc R . P D 1
H18B H 0.5803 0.3571 0.9468 0.132 Uiso 0.767(14) 1 calc R . P D 1
C18D C 0.6105(16) 0.4011(13) 1.037(11) 0.107(7) Uani 0.233(14) 1 d D U P D 2
H18C H 0.5873 0.3854 1.1327 0.129 Uiso 0.233(14) 1 calc R . P D 2
H18D H 0.6165 0.3828 0.9574 0.129 Uiso 0.233(14) 1 calc R . P D 2
C19B C 0.6272(6) 0.3660(6) 0.746(5) 0.155(7) Uani 0.767(14) 1 d D U P D 1
H19A H 0.6184 0.3614 0.5886 0.232 Uiso 0.767(14) 1 calc GR . P D 1
H19B H 0.6236 0.3417 0.8121 0.232 Uiso 0.767(14) 1 calc GR . P D 1
H19C H 0.6549 0.3860 0.7519 0.232 Uiso 0.767(14) 1 calc GR . P D 1
C19D C 0.6447(19) 0.427(2) 1.190(12) 0.151(17) Uani 0.233(14) 1 d D U P D 2
H19D H 0.6639 0.4498 1.1056 0.226 Uiso 0.233(14) 1 calc GR . P D 2
H19E H 0.6570 0.4121 1.2432 0.226 Uiso 0.233(14) 1 calc GR . P D 2
H19F H 0.6354 0.4353 1.3194 0.226 Uiso 0.233(14) 1 calc GR . P D 2


_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
S1A C1A 1.722(13) . ?
S1A C4A 1.757(12) . ?
S2A C11A 1.688(13) . ?
S2A C14A 1.415(15) . ?
S2C C11A 1.688(13) . ?
S2C C13A 1.494(16) . ?
O1A C6A 1.204(14) . ?
O2A C9A 1.250(13) . ?
N1A C5A 1.402(14) . ?
N1A C6A 1.450(15) . ?
N1A C15A 1.432(12) . ?
N2A H2A 0.8800 . ?
N2A C9A 1.344(15) . ?
N2A C10A 1.375(15) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.368(15) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.367(16) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.366(17) . ?
C4A C5A 1.452(17) . ?
C5A C7A 1.400(16) . ?
C6A C8A 1.428(17) . ?
C7A C8A 1.419(15) . ?
C7A C9A 1.438(16) . ?
C8A C10A 1.361(17) . ?
C10A C11A 1.474(17) . ?
C11A C12A 1.36(3) . ?
C11A C12C 1.35(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.48(3) . ?
C12C H12C 0.9500 . ?
C12C C14A 1.48(3) . ?
C13A H13C 0.9500 . ?
C13A H13D 0.9500 . ?
C13A C14A 1.428(17) . ?
C14A H14C 0.9500 . ?
C14A H14D 0.9500 . ?
C15A H15E 0.9900 . ?
C15A H15F 0.9900 . ?
C15A H15G 0.9900 . ?
C15A H15H 0.9900 . ?
C15A C16A 1.553(19) . ?
C15A C16C 1.55(2) . ?
C16A H16A 1.0000 . ?
C16A C17A 1.47(2) . ?
C16A C18A 1.51(2) . ?
C16C H16C 1.0000 . ?
C16C C17C 1.47(3) . ?
C16C C18C 1.51(2) . ?
C17A H17G 0.9800 . ?
C17A H17H 0.9800 . ?
C17A H17I 0.9800 . ?
C17C H17J 0.9800 . ?
C17C H17K 0.9800 . ?
C17C H17L 0.9800 . ?
C18A H18E 0.9900 . ?
C18A H18F 0.9900 . ?
C18A C19A 1.522(18) . ?
C18C H18G 0.9900 . ?
C18C H18H 0.9900 . ?
C18C C19C 1.51(2) . ?
C19A H19G 0.9800 . ?
C19A H19H 0.9800 . ?
C19A H19I 0.9800 . ?
C19C H19J 0.9800 . ?
C19C H19K 0.9800 . ?
C19C H19L 0.9800 . ?
S1B C1B 1.662(12) . ?
S1B C4B 1.697(12) . ?
S2B C11B 1.700(15) . ?
S2B C14B 1.653(16) . ?
S2D C11B 1.678(13) . ?
S2D C13B 1.558(16) . ?
O1B C6B 1.266(14) . ?
O2B C9B 1.242(13) . ?
N1B C5B 1.409(15) . ?
N1B C6B 1.383(16) . ?
N1B C15B 1.503(15) . ?
N1B C15D 1.47(2) . ?
N2B H2B 0.8800 . ?
N2B C9B 1.450(15) . ?
N2B C10B 1.403(15) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.296(15) . ?
C2B H2BA 0.9500 . ?
C2B C3B 1.467(16) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.378(17) . ?
C4B C5B 1.434(17) . ?
C5B C7B 1.361(17) . ?
C6B C8B 1.443(18) . ?
C7B C8B 1.432(16) . ?
C7B C9B 1.437(17) . ?
C8B C10B 1.403(18) . ?
C10B C11B 1.407(17) . ?
C11B C12B 1.41(3) . ?
C11B C12D 1.42(3) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.52(3) . ?
C12D H12D 0.9500 . ?
C12D C14B 1.58(3) . ?
C13B H13B 0.9500 . ?
C13B H13A 0.9500 . ?
C13B C14B 1.273(17) . ?
C14B H14B 0.9500 . ?
C14B H14A 0.9500 . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.57(2) . ?
C15D H15C 0.9900 . ?
C15D H15D 0.9900 . ?
C15D C16D 1.55(3) . ?
C16B H16B 1.0000 . ?
C16B C17B 1.49(2) . ?
C16B C18B 1.544(19) . ?
C16D H16D 1.0000 . ?
C16D C17D 1.48(3) . ?
C16D C18D 1.53(2) . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C17D H17D 0.9800 . ?
C17D H17E 0.9800 . ?
C17D H17F 0.9800 . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C18B C19B 1.54(2) . ?
C18D H18C 0.9900 . ?
C18D H18D 0.9900 . ?
C18D C19D 1.52(3) . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C19D H19D 0.9800 . ?
C19D H19E 0.9800 . ?
C19D H19F 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
C1A S1A C4A 90.5(6) . . ?
C14A S2A C11A 97.3(9) . . ?
C13A S2C C11A 93.3(8) . . ?
C5A N1A C6A 110.1(10) . . ?
C5A N1A C15A 130.4(11) . . ?
C15A N1A C6A 118.4(10) . . ?
C9A N2A H2A 123.6 . . ?
C9A N2A C10A 112.8(10) . . ?
C10A N2A H2A 123.6 . . ?
S1A C1A H1A 124.0 . . ?
C2A C1A S1A 112.0(10) . . ?
C2A C1A H1A 124.0 . . ?
C1A C2A H2AA 123.6 . . ?
C3A C2A C1A 112.9(11) . . ?
C3A C2A H2AA 123.6 . . ?
C2A C3A H3A 122.7 . . ?
C4A C3A C2A 114.7(11) . . ?
C4A C3A H3A 122.7 . . ?
C3A C4A S1A 109.9(9) . . ?
C3A C4A C5A 126.4(11) . . ?
C5A C4A S1A 122.9(10) . . ?
N1A C5A C4A 126.5(11) . . ?
C7A C5A N1A 107.4(10) . . ?
C7A C5A C4A 126.2(11) . . ?
O1A C6A N1A 122.5(12) . . ?
O1A C6A C8A 132.9(12) . . ?
C8A C6A N1A 104.6(10) . . ?
C5A C7A C8A 108.8(10) . . ?
C5A C7A C9A 143.5(11) . . ?
C8A C7A C9A 107.5(10) . . ?
C7A C8A C6A 109.1(10) . . ?
C10A C8A C6A 143.3(11) . . ?
C10A C8A C7A 107.6(10) . . ?
O2A C9A N2A 125.7(11) . . ?
O2A C9A C7A 129.6(11) . . ?
N2A C9A C7A 104.6(10) . . ?
N2A C10A C11A 121.6(11) . . ?
C8A C10A N2A 107.4(10) . . ?
C8A C10A C11A 131.0(11) . . ?
C10A C11A S2A 124.9(9) . . ?
C10A C11A S2C 122.4(9) . . ?
C12A C11A S2A 109.6(14) . . ?
C12A C11A C10A 125.6(16) . . ?
C12C C11A S2C 111.0(15) . . ?
C12C C11A C10A 126.3(15) . . ?
C11A C12A H12A 125.4 . . ?
C11A C12A C13A 109(2) . . ?
C13A C12A H12A 125.4 . . ?
C11A C12C H12C 124.2 . . ?
C11A C12C C14A 112(2) . . ?
C14A C12C H12C 124.2 . . ?
S2C C13A H13D 120.3 . . ?
C12A C13A H13C 126.9 . . ?
C14A C13A S2C 119.4(10) . . ?
C14A C13A C12A 106.3(16) . . ?
C14A C13A H13C 126.9 . . ?
C14A C13A H13D 120.3 . . ?
S2A C14A C13A 117.0(11) . . ?
S2A C14A H14C 121.5 . . ?
C12C C14A H14D 128.5 . . ?
C13A C14A C12C 103.1(17) . . ?
C13A C14A H14C 121.5 . . ?
C13A C14A H14D 128.5 . . ?
N1A C15A H15E 109.3 . . ?
N1A C15A H15F 109.3 . . ?
N1A C15A H15G 108.8 . . ?
N1A C15A H15H 108.8 . . ?
N1A C15A C16A 111.5(12) . . ?
N1A C15A C16C 114(2) . . ?
H15E C15A H15F 108.0 . . ?
H15G C15A H15H 107.7 . . ?
C16A C15A H15E 109.3 . . ?
C16A C15A H15F 109.3 . . ?
C16C C15A H15G 108.8 . . ?
C16C C15A H15H 108.8 . . ?
C15A C16A H16A 110.9 . . ?
C17A C16A C15A 104.0(19) . . ?
C17A C16A H16A 110.9 . . ?
C17A C16A C18A 108(2) . . ?
C18A C16A C15A 111.8(17) . . ?
C18A C16A H16A 110.9 . . ?
C15A C16C H16C 96.7 . . ?
C17C C16C C15A 138(4) . . ?
C17C C16C H16C 96.7 . . ?
C17C C16C C18C 97(3) . . ?
C18C C16C C15A 120(3) . . ?
C18C C16C H16C 96.7 . . ?
C16A C17A H17G 109.5 . . ?
C16A C17A H17H 109.5 . . ?
C16A C17A H17I 109.5 . . ?
H17G C17A H17H 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
C16C C17C H17J 109.5 . . ?
C16C C17C H17K 109.5 . . ?
C16C C17C H17L 109.5 . . ?
H17J C17C H17K 109.5 . . ?
H17J C17C H17L 109.5 . . ?
H17K C17C H17L 109.5 . . ?
C16A C18A H18E 107.6 . . ?
C16A C18A H18F 107.6 . . ?
C16A C18A C19A 118.7(15) . . ?
H18E C18A H18F 107.1 . . ?
C19A C18A H18E 107.6 . . ?
C19A C18A H18F 107.6 . . ?
C16C C18C H18G 107.4 . . ?
C16C C18C H18H 107.4 . . ?
C16C C18C C19C 120(3) . . ?
H18G C18C H18H 106.9 . . ?
C19C C18C H18G 107.4 . . ?
C19C C18C H18H 107.4 . . ?
C18A C19A H19G 109.5 . . ?
C18A C19A H19H 109.5 . . ?
C18A C19A H19I 109.5 . . ?
H19G C19A H19H 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 109.5 . . ?
C18C C19C H19J 109.5 . . ?
C18C C19C H19K 109.5 . . ?
C18C C19C H19L 109.5 . . ?
H19J C19C H19K 109.5 . . ?
H19J C19C H19L 109.5 . . ?
H19K C19C H19L 109.5 . . ?
C1B S1B C4B 93.3(6) . . ?
C14B S2B C11B 93.1(8) . . ?
C13B S2D C11B 98.1(8) . . ?
C5B N1B C15B 123.6(19) . . ?
C5B N1B C15D 126(6) . . ?
C6B N1B C5B 111.1(10) . . ?
C6B N1B C15B 120.7(18) . . ?
C6B N1B C15D 122(6) . . ?
C9B N2B H2B 124.2 . . ?
C10B N2B H2B 124.2 . . ?
C10B N2B C9B 111.6(10) . . ?
S1B C1B H1B 123.2 . . ?
C2B C1B S1B 113.6(9) . . ?
C2B C1B H1B 123.2 . . ?
C1B C2B H2BA 123.7 . . ?
C1B C2B C3B 112.6(11) . . ?
C3B C2B H2BA 123.7 . . ?
C2B C3B H3B 124.9 . . ?
C4B C3B C2B 110.2(11) . . ?
C4B C3B H3B 124.9 . . ?
C3B C4B S1B 110.3(9) . . ?
C3B C4B C5B 122.3(11) . . ?
C5B C4B S1B 127.3(10) . . ?
N1B C5B C4B 125.3(12) . . ?
C7B C5B N1B 107.2(11) . . ?
C7B C5B C4B 127.4(12) . . ?
O1B C6B N1B 123.4(12) . . ?
O1B C6B C8B 131.1(12) . . ?
N1B C6B C8B 105.5(11) . . ?
C5B C7B C8B 109.2(11) . . ?
C5B C7B C9B 141.9(11) . . ?
C8B C7B C9B 108.7(10) . . ?
C7B C8B C6B 106.9(11) . . ?
C10B C8B C6B 143.6(12) . . ?
C10B C8B C7B 109.4(11) . . ?
O2B C9B N2B 120.7(11) . . ?
O2B C9B C7B 135.3(11) . . ?
C7B C9B N2B 103.9(10) . . ?
N2B C10B C8B 106.3(11) . . ?
N2B C10B C11B 121.9(11) . . ?
C8B C10B C11B 131.8(12) . . ?
C10B C11B S2B 125.3(10) . . ?
C10B C11B S2D 122.7(10) . . ?
C10B C11B C12B 126.9(17) . . ?
C10B C11B C12D 129.9(15) . . ?
C12B C11B S2B 107.7(16) . . ?
C12D C11B S2D 107.4(13) . . ?
C11B C12B H12B 123.4 . . ?
C11B C12B C13B 113(3) . . ?
C13B C12B H12B 123.4 . . ?
C11B C12D H12D 126.0 . . ?
C11B C12D C14B 108(2) . . ?
C14B C12D H12D 126.0 . . ?
S2D C13B H13A 121.5 . . ?
C12B C13B H13B 126.8 . . ?
C14B C13B S2D 117.1(12) . . ?
C14B C13B C12B 106.4(19) . . ?
C14B C13B H13B 126.8 . . ?
C14B C13B H13A 121.5 . . ?
S2B C14B H14B 120.2 . . ?
C12D C14B H14A 125.4 . . ?
C13B C14B S2B 119.6(12) . . ?
C13B C14B C12D 109.2(16) . . ?
C13B C14B H14B 120.2 . . ?
C13B C14B H14A 125.4 . . ?
N1B C15B H15A 108.7 . . ?
N1B C15B H15B 108.7 . . ?
N1B C15B C16B 114.4(16) . . ?
H15A C15B H15B 107.6 . . ?
C16B C15B H15A 108.7 . . ?
C16B C15B H15B 108.7 . . ?
N1B C15D H15C 110.1 . . ?
N1B C15D H15D 110.1 . . ?
N1B C15D C16D 108(3) . . ?
H15C C15D H15D 108.4 . . ?
C16D C15D H15C 110.1 . . ?
C16D C15D H15D 110.1 . . ?
C15B C16B H16B 106.1 . . ?
C17B C16B C15B 111.2(17) . . ?
C17B C16B H16B 106.1 . . ?
C17B C16B C18B 119.6(16) . . ?
C18B C16B C15B 106.9(15) . . ?
C18B C16B H16B 106.1 . . ?
C15D C16D H16D 93.3 . . ?
C17D C16D C15D 134(4) . . ?
C17D C16D H16D 93.3 . . ?
C17D C16D C18D 121(4) . . ?
C18D C16D C15D 105(3) . . ?
C18D C16D H16D 93.3 . . ?
C16B C17B H17A 109.5 . . ?
C16B C17B H17B 109.5 . . ?
C16B C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C16D C17D H17D 109.5 . . ?
C16D C17D H17E 109.5 . . ?
C16D C17D H17F 109.5 . . ?
H17D C17D H17E 109.5 . . ?
H17D C17D H17F 109.5 . . ?
H17E C17D H17F 109.5 . . ?
C16B C18B H18A 108.9 . . ?
C16B C18B H18B 108.9 . . ?
H18A C18B H18B 107.7 . . ?
C19B C18B C16B 113.5(16) . . ?
C19B C18B H18A 108.9 . . ?
C19B C18B H18B 108.9 . . ?
C16D C18D H18C 108.3 . . ?
C16D C18D H18D 108.3 . . ?
H18C C18D H18D 107.4 . . ?
C19D C18D C16D 116(3) . . ?
C19D C18D H18C 108.3 . . ?
C19D C18D H18D 108.4 . . ?
C18B C19B H19A 109.5 . . ?
C18B C19B H19B 109.5 . . ?
C18B C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C18D C19D H19D 109.5 . . ?
C18D C19D H19E 109.5 . . ?
C18D C19D H19F 109.5 . . ?
H19D C19D H19E 109.5 . . ?
H19D C19D H19F 109.5 . . ?
H19E C19D H19F 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
S1A C1A C2A C3A 2.2(15) . . . . ?
S1A C4A C5A N1A -21.7(18) . . . . ?
S1A C4A C5A C7A 157.1(10) . . . . ?
S2A C11A C12A C13A 4(3) . . . . ?
S2C C11A C12C C14A -12(3) . . . . ?
S2C C13A C14A C12C -10(2) . . . . ?
O1A C6A C8A C7A -177.6(14) . . . . ?
O1A C6A C8A C10A 5(3) . . . . ?
N1A C5A C7A C8A 2.7(13) . . . . ?
N1A C5A C7A C9A 177.1(16) . . . . ?
N1A C6A C8A C7A 0.6(13) . . . . ?
N1A C6A C8A C10A -176.9(16) . . . . ?
N1A C15A C16A C17A -171.5(17) . . . . ?
N1A C15A C16A C18A -55(2) . . . . ?
N1A C15A C16C C17C 152(9) . . . . ?
N1A C15A C16C C18C 2(8) . . . . ?
N2A C10A C11A S2A 8.9(16) . . . . ?
N2A C10A C11A S2C -178.3(10) . . . . ?
N2A C10A C11A C12A -171(3) . . . . ?
N2A C10A C11A C12C -5(3) . . . . ?
C1A S1A C4A C3A -2.0(10) . . . . ?
C1A S1A C4A C5A -172.1(11) . . . . ?
C1A C2A C3A C4A -3.8(17) . . . . ?
C2A C3A C4A S1A 3.7(15) . . . . ?
C2A C3A C4A C5A 173.3(13) . . . . ?
C3A C4A C5A N1A 169.9(12) . . . . ?
C3A C4A C5A C7A -11(2) . . . . ?
C4A S1A C1A C2A -0.1(10) . . . . ?
C4A C5A C7A C8A -176.2(12) . . . . ?
C4A C5A C7A C9A -2(3) . . . . ?
C5A N1A C6A O1A 179.6(12) . . . . ?
C5A N1A C6A C8A 1.1(13) . . . . ?
C5A N1A C15A C16A -65(2) . . . . ?
C5A N1A C15A C16C -72(4) . . . . ?
C5A C7A C8A C6A -2.1(14) . . . . ?
C5A C7A C8A C10A 176.3(10) . . . . ?
C5A C7A C9A O2A 8(3) . . . . ?
C5A C7A C9A N2A -176.0(16) . . . . ?
C6A N1A C5A C4A 176.6(12) . . . . ?
C6A N1A C5A C7A -2.4(13) . . . . ?
C6A N1A C15A C16A 101.7(17) . . . . ?
C6A N1A C15A C16C 95(4) . . . . ?
C6A C8A C10A N2A 179.3(15) . . . . ?
C6A C8A C10A C11A -1(3) . . . . ?
C7A C8A C10A N2A 1.8(13) . . . . ?
C7A C8A C10A C11A -178.9(12) . . . . ?
C8A C7A C9A O2A -177.9(12) . . . . ?
C8A C7A C9A N2A -1.5(13) . . . . ?
C8A C10A C11A S2A -170.3(11) . . . . ?
C8A C10A C11A S2C 2.5(19) . . . . ?
C8A C10A C11A C12A 9(3) . . . . ?
C8A C10A C11A C12C 176(2) . . . . ?
C9A N2A C10A C8A -3.0(14) . . . . ?
C9A N2A C10A C11A 177.6(11) . . . . ?
C9A C7A C8A C6A -178.6(10) . . . . ?
C9A C7A C8A C10A -0.2(14) . . . . ?
C10A N2A C9A O2A 179.4(11) . . . . ?
C10A N2A C9A C7A 2.8(13) . . . . ?
C10A C11A C12A C13A -176.3(16) . . . . ?
C10A C11A C12C C14A 173.5(15) . . . . ?
C11A S2A C14A C13A -5.7(13) . . . . ?
C11A S2C C13A C14A 2.9(13) . . . . ?
C11A C12A C13A C14A -7(3) . . . . ?
C11A C12C C14A C13A 13(3) . . . . ?
C12A C13A C14A S2A 8(2) . . . . ?
C13A S2C C11A C10A -179.8(11) . . . . ?
C13A S2C C11A C12C 6(2) . . . . ?
C14A S2A C11A C10A -179.1(11) . . . . ?
C14A S2A C11A C12A 1(2) . . . . ?
C15A N1A C5A C4A -16(2) . . . . ?
C15A N1A C5A C7A 165.1(12) . . . . ?
C15A N1A C6A O1A 10.4(18) . . . . ?
C15A N1A C6A C8A -168.0(10) . . . . ?
C15A C16A C18A C19A 164.3(19) . . . . ?
C15A C16C C18C C19C 177(5) . . . . ?
C17A C16A C18A C19A -82(3) . . . . ?
C17C C16C C18C C19C 16(8) . . . . ?
S1B C1B C2B C3B 1.3(16) . . . . ?
S1B C4B C5B N1B 14.9(18) . . . . ?
S1B C4B C5B C7B -160.3(11) . . . . ?
S2B C11B C12B C13B 1(6) . . . . ?
S2D C11B C12D C14B -4(4) . . . . ?
S2D C13B C14B C12D 3(3) . . . . ?
O1B C6B C8B C7B 178.8(13) . . . . ?
O1B C6B C8B C10B -3(3) . . . . ?
N1B C5B C7B C8B -1.9(14) . . . . ?
N1B C5B C7B C9B -176.3(16) . . . . ?
N1B C6B C8B C7B -2.3(13) . . . . ?
N1B C6B C8B C10B 175.9(16) . . . . ?
N1B C15B C16B C17B 46(3) . . . . ?
N1B C15B C16B C18B 178(2) . . . . ?
N1B C15D C16D C17D 4(16) . . . . ?
N1B C15D C16D C18D 172(7) . . . . ?
N2B C10B C11B S2B -7.0(18) . . . . ?
N2B C10B C11B S2D 173.2(11) . . . . ?
N2B C10B C11B C12B 171(4) . . . . ?
N2B C10B C11B C12D -8(3) . . . . ?
C1B S1B C4B C3B -1.1(11) . . . . ?
C1B S1B C4B C5B 176.5(11) . . . . ?
C1B C2B C3B C4B -2.1(17) . . . . ?
C2B C3B C4B S1B 2.0(14) . . . . ?
C2B C3B C4B C5B -175.8(12) . . . . ?
C3B C4B C5B N1B -167.7(12) . . . . ?
C3B C4B C5B C7B 17(2) . . . . ?
C4B S1B C1B C2B -0.1(12) . . . . ?
C4B C5B C7B C8B 174.0(12) . . . . ?
C4B C5B C7B C9B 0(3) . . . . ?
C5B N1B C6B O1B -179.8(11) . . . . ?
C5B N1B C6B C8B 1.3(13) . . . . ?
C5B N1B C15B C16B 58(3) . . . . ?
C5B N1B C15D C16D 103(8) . . . . ?
C5B C7B C8B C6B 2.7(14) . . . . ?
C5B C7B C8B C10B -176.3(11) . . . . ?
C5B C7B C9B O2B -7(3) . . . . ?
C5B C7B C9B N2B 173.2(16) . . . . ?
C6B N1B C5B C4B -175.6(12) . . . . ?
C6B N1B C5B C7B 0.3(14) . . . . ?
C6B N1B C15B C16B -96(3) . . . . ?
C6B N1B C15D C16D -64(10) . . . . ?
C6B C8B C10B N2B -177.1(15) . . . . ?
C6B C8B C10B C11B 2(3) . . . . ?
C7B C8B C10B N2B 1.1(13) . . . . ?
C7B C8B C10B C11B -179.7(13) . . . . ?
C8B C7B C9B O2B 178.6(13) . . . . ?
C8B C7B C9B N2B -1.2(12) . . . . ?
C8B C10B C11B S2B 173.9(13) . . . . ?
C8B C10B C11B S2D -6(2) . . . . ?
C8B C10B C11B C12B -9(5) . . . . ?
C8B C10B C11B C12D 173(3) . . . . ?
C9B N2B C10B C8B -2.0(13) . . . . ?
C9B N2B C10B C11B 178.7(11) . . . . ?
C9B C7B C8B C6B 179.0(10) . . . . ?
C9B C7B C8B C10B 0.1(14) . . . . ?
C10B N2B C9B O2B -177.9(10) . . . . ?
C10B N2B C9B C7B 2.0(12) . . . . ?
C10B C11B C12B C13B -177(3) . . . . ?
C10B C11B C12D C14B 177.5(16) . . . . ?
C11B S2B C14B C13B -0.9(16) . . . . ?
C11B S2D C13B C14B -4.8(17) . . . . ?
C11B C12B C13B C14B -1(6) . . . . ?
C11B C12D C14B C13B 1(4) . . . . ?
C12B C13B C14B S2B 1(4) . . . . ?
C13B S2D C11B C10B -176.2(12) . . . . ?
C13B S2D C11B C12D 5(3) . . . . ?
C14B S2B C11B C10B 178.0(11) . . . . ?
C14B S2B C11B C12B 0(4) . . . . ?
C15B N1B C5B C4B 28(2) . . . . ?
C15B N1B C5B C7B -155.6(13) . . . . ?
C15B N1B C6B O1B -23(2) . . . . ?
C15B N1B C6B C8B 158.1(14) . . . . ?
C15B C16B C18B C19B 177(2) . . . . ?
C15D N1B C5B C4B 17(3) . . . . ?
C15D N1B C5B C7B -167(3) . . . . ?
C15D N1B C6B O1B -11(4) . . . . ?
C15D N1B C6B C8B 170(4) . . . . ?
C15D C16D C18D C19D -119(8) . . . . ?
C17B C16B C18B C19B -56(3) . . . . ?
C17D C16D C18D C19D 51(9) . . . . ?

_olex2_date_sample_data_collection 2016-01-15
_olex2_date_sample_submission    2015-07-29
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.725
_oxdiff_exptl_absorpt_empirical_full_min 0.319
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80(6)
2 0.20(6)

####################################################################### 
# 
# 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_1CD
_database_code_depnum_ccdc_archive 'CCDC 1508455'
_audit_update_record             
;
2016-10-05 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OFFPLO
_nottingham_internal_coll_number 14776
_nottingham_internal_coll_client FFP/DBA
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method ?
_nottingham_internal_coll_frame_time ?
_nottingham_internal_coll_frame_width ?
_nottingham_internal_coll_user   pczwl
_nottingham_internal_coll_date   26/06/2015
_nottingham_internal_coll_location DLS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 18/04/2016
_nottingham_internal_process_user pzcfp/pczwl
_nottingham_internal_solution_date 18/04/2016
_nottingham_internal_solution_user pczfp/pczwl
_nottingham_internal_refinement_date 18/08/2016
_nottingham_internal_refinement_user pczfp
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date 4/10/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 4/10/2016
_refine_special_details          
;
Each of the thiophene rings are disordered over two orientations; the terminal 
carbon atoms have shared positions while the sulphur and carbon have two 
positions each. The occupancies of the two sets of disordered atoms were refined 
competitviely, both convering to a ratio of 0.82:0.18. Chemically equivalent bonds 
of the disordered atoms were restrained to be approximately equal. Minor component 
atom C1A was refined isotropically. Enhanced rigid bond restraints were applied the 
thermal parameters of the thiophene rings.
;
_audit_creation_date             2016-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H27 Br N2 O4 S2'
_chemical_formula_sum            'C25 H27 Br N2 O4 S2'
_chemical_formula_weight         563.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H27 Br N2 O4 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1180 0.1170 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.1750 2.4300 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1252(4)
_cell_length_b                   14.6758(4)
_cell_length_c                   34.2996(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5096.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22173
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.4560
_cell_measurement_theta_min      2.2440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            61833
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         31.621
_diffrn_reflns_theta_min         2.302
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -60.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000    0.0000    0.0000 175

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000    0.0000 120

#__ type_ start__ end____ width___ exp.time_
  3 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  120.0000 120

#__ type_ start__ end____ width___ exp.time_
  4 omega  -60.00   59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  240.0000 119
;
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  'Kappa Rigaku Saturn724+'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0134479000
_diffrn_orient_matrix_UB_12      0.0053174000
_diffrn_orient_matrix_UB_13      0.0195377000
_diffrn_orient_matrix_UB_21      -0.0096056000
_diffrn_orient_matrix_UB_22      0.0462915000
_diffrn_orient_matrix_UB_23      -0.0017374000
_diffrn_orient_matrix_UB_31      -0.0660359000
_diffrn_orient_matrix_UB_32      -0.0056403000
_diffrn_orient_matrix_UB_33      0.0042832000
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6702
_reflns_number_total             8750
_reflns_odcompleteness_completeness 99.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8750
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0755
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1320P)²+5.9072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2391
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C12A \\sim C11-C12 \\sim C1A-C4 \\sim C1-C4
 with sigma of 0.02
 S2A-C11 \\sim S2-C11 \\sim S1-C4 \\sim S1A-C4
 with sigma of 0.02
 S1-C3 \\sim S1A-C2 \\sim S2A-C13 \\sim S2-C14
 with sigma of 0.02
 C12-C13 \\sim C12A-C14 \\sim C1-C2 \\sim C1A-C3
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 S1, S1A, C1, C1A, C2, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, S2A, C11, C12, C12A, C13, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(S1A)=Sof(C1A)=Sof(H1A)=Sof(H2b)=Sof(H3b)=1-FVAR(1)
 Sof(S1)=Sof(C1)=Sof(H1)=Sof(H2a)=Sof(H3a)=FVAR(1)
 Sof(S2A)=Sof(C12A)=Sof(H12A)=Sof(H13a)=Sof(H14a)=1-FVAR(2)
 Sof(S2)=Sof(C12)=Sof(H12)=Sof(H13)=Sof(H14)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b), C21(H21a,H21b), C22(H22a,H22b), C23(H23a,H23b), C24(H24a,
 H24b), C25(H25a,H25b)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C2(H2a), C2(H2b), C3(H3a), C3(H3b), C12(H12), C12A(H12A),
 C13(H13), C13(H13a), C14(H14), C14(H14a)
5.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.34324(6) 0.25967(3) 0.73121(2) 0.06274(19) Uani 1 1 d . . . . .
S1 S 1.02895(13) 0.35307(10) 0.56341(4) 0.0347(3) Uani 0.817(5) 1 d D U P A 1
S1A S 1.1510(8) 0.3855(9) 0.4895(2) 0.0250(15) Uani 0.183(5) 1 d D U P A 2
S2 S 0.56435(13) 0.37454(11) 0.33630(4) 0.0392(4) Uani 0.823(5) 1 d D U P B 1
S2A S 0.4213(8) 0.3765(7) 0.4111(2) 0.0279(15) Uani 0.177(5) 1 d D U P B 2
O1 O 0.5356(2) 0.34851(14) 0.49170(6) 0.0341(4) Uani 1 1 d . . . . .
O2 O 1.0421(2) 0.41669(14) 0.40968(6) 0.0329(4) Uani 1 1 d . . . . .
O3 O 0.7480(2) 0.53508(14) 0.35139(7) 0.0374(5) Uani 1 1 d . . . . .
O4 O 0.9352(2) 0.45590(15) 0.33709(6) 0.0332(4) Uani 1 1 d . . . . .
N1 N 0.7572(2) 0.35102(15) 0.51059(7) 0.0282(4) Uani 1 1 d . . . . .
N2 N 0.8171(2) 0.41474(15) 0.38971(6) 0.0281(4) Uani 1 1 d . . . . .
C1 C 1.1312(8) 0.3855(8) 0.4966(2) 0.0279(13) Uani 0.817(5) 1 d D U P A 1
H1 H 1.1426 0.3983 0.4696 0.034 Uiso 0.817(5) 1 calc R . P A 1
C1A C 1.0433(15) 0.3612(16) 0.5555(4) 0.023(5) Uiso 0.183(5) 1 d D U P A 2
H1A H 0.9824 0.3545 0.5763 0.028 Uiso 0.183(5) 1 calc R . P A 2
C2 C 1.2375(3) 0.3796(2) 0.52377(12) 0.0440(7) Uani 1 1 d D U . . .
H2A H 1.3282 0.3856 0.5172 0.053 Uiso 0.817(5) 1 calc R . P A 1
H2B H 1.3299 0.3869 0.5202 0.053 Uiso 0.183(5) 1 calc R . P A 2
C3 C 1.1915(4) 0.3642(2) 0.56027(11) 0.0436(7) Uani 1 1 d D U . . .
H3A H 1.2480 0.3600 0.5823 0.052 Uiso 0.817(5) 1 calc R . P A 1
H3B H 1.2412 0.3569 0.5836 0.052 Uiso 0.183(5) 1 calc R . P A 2
C4 C 1.0061(3) 0.37009(17) 0.51436(8) 0.0276(5) Uani 1 1 d D U . . .
C5 C 0.8802(3) 0.36947(16) 0.49388(8) 0.0267(5) Uani 1 1 d . . . . .
C6 C 0.6533(3) 0.35896(18) 0.48326(8) 0.0280(5) Uani 1 1 d . . . . .
C7 C 0.8575(3) 0.38753(17) 0.45433(7) 0.0268(5) Uani 1 1 d . . . . .
C8 C 0.7198(3) 0.38236(17) 0.44684(7) 0.0269(5) Uani 1 1 d . . . . .
C9 C 0.9259(3) 0.40683(17) 0.41824(8) 0.0279(5) Uani 1 1 d . . . . .
C10 C 0.6933(3) 0.39815(16) 0.40807(8) 0.0268(5) Uani 1 1 d . . . . .
C11 C 0.5711(3) 0.38687(17) 0.38646(8) 0.0286(5) Uani 1 1 d D U . . .
C12 C 0.4448(7) 0.3753(6) 0.40258(18) 0.0287(12) Uani 0.823(5) 1 d D U P B 1
H12 H 0.4268 0.3781 0.4297 0.034 Uiso 0.823(5) 1 calc R . P B 1
C12A C 0.5473(17) 0.370(2) 0.3460(4) 0.036(5) Uani 0.177(5) 1 d D U P B 2
H12A H 0.6149 0.3680 0.3268 0.043 Uiso 0.177(5) 1 calc R . P B 2
C13 C 0.3455(3) 0.3588(2) 0.37343(11) 0.0385(6) Uani 1 1 d D U . . .
H13 H 0.2539 0.3516 0.3785 0.046 Uiso 0.823(5) 1 calc R . P B 1
H13A H 0.2528 0.3499 0.3751 0.046 Uiso 0.177(5) 1 calc R . P B 2
C14 C 0.4027(4) 0.3549(2) 0.33728(10) 0.0408(7) Uani 1 1 d D U . . .
H14 H 0.3535 0.3419 0.3144 0.049 Uiso 0.823(5) 1 calc R . P B 1
H14A H 0.3616 0.3453 0.3127 0.049 Uiso 0.177(5) 1 calc R . P B 2
C15 C 0.8278(3) 0.47589(18) 0.35743(8) 0.0310(5) Uani 1 1 d . . . . .
C16 C 0.9793(3) 0.5193(2) 0.30555(8) 0.0373(6) Uani 1 1 d . . . . .
C17 C 0.8795(4) 0.5162(3) 0.27223(10) 0.0459(8) Uani 1 1 d . . . . .
H17A H 0.8607 0.4526 0.2655 0.069 Uiso 1 1 calc GR . . . .
H17B H 0.9160 0.5476 0.2494 0.069 Uiso 1 1 calc GR . . . .
H17C H 0.7976 0.5464 0.2804 0.069 Uiso 1 1 calc GR . . . .
C18 C 1.1095(4) 0.4778(4) 0.29353(11) 0.0548(10) Uani 1 1 d . . . . .
H18A H 1.1716 0.4808 0.3154 0.082 Uiso 1 1 calc GR . . . .
H18B H 1.1455 0.5115 0.2713 0.082 Uiso 1 1 calc GR . . . .
H18C H 1.0958 0.4140 0.2861 0.082 Uiso 1 1 calc GR . . . .
C19 C 0.9987(4) 0.6153(3) 0.32234(11) 0.0472(8) Uani 1 1 d . . . . .
H19A H 0.9125 0.6445 0.3259 0.071 Uiso 1 1 calc GR . . . .
H19B H 1.0523 0.6516 0.3043 0.071 Uiso 1 1 calc GR . . . .
H19C H 1.0438 0.6112 0.3476 0.071 Uiso 1 1 calc GR . . . .
C20 C 0.7248(3) 0.32700(18) 0.55118(7) 0.0301(5) Uani 1 1 d . . . . .
H20A H 0.7987 0.2917 0.5625 0.036 Uiso 1 1 calc R . . . .
H20B H 0.6452 0.2878 0.5515 0.036 Uiso 1 1 calc R . . . .
C21 C 0.6995(3) 0.41186(19) 0.57637(8) 0.0320(5) Uani 1 1 d . . . . .
H21A H 0.7781 0.4520 0.5753 0.038 Uiso 1 1 calc R . . . .
H21B H 0.6238 0.4461 0.5654 0.038 Uiso 1 1 calc R . . . .
C22 C 0.6702(3) 0.3880(2) 0.61907(8) 0.0325(5) Uani 1 1 d . . . . .
H22A H 0.7431 0.3497 0.6291 0.039 Uiso 1 1 calc R . . . .
H22B H 0.6694 0.4451 0.6345 0.039 Uiso 1 1 calc R . . . .
C23 C 0.5402(3) 0.3381(2) 0.62593(8) 0.0309(5) Uani 1 1 d . . . . .
H23A H 0.5445 0.2770 0.6137 0.037 Uiso 1 1 calc R . . . .
H23B H 0.4674 0.3723 0.6134 0.037 Uiso 1 1 calc R . . . .
C24 C 0.5112(3) 0.3277(2) 0.66967(8) 0.0368(6) Uani 1 1 d . . . . .
H24A H 0.5867 0.2973 0.6826 0.044 Uiso 1 1 calc R . . . .
H24B H 0.5004 0.3887 0.6815 0.044 Uiso 1 1 calc R . . . .
C25 C 0.3871(4) 0.2723(2) 0.67625(9) 0.0393(7) Uani 1 1 d . . . . .
H25A H 0.3992 0.2110 0.6648 0.047 Uiso 1 1 calc R . . . .
H25B H 0.3125 0.3020 0.6626 0.047 Uiso 1 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 C25 1.946(3) . ?
S1 C3 1.658(4) . ?
S1 C4 1.717(3) . ?
S1A C2 1.470(10) . ?
S1A C4 1.713(8) . ?
S2 C11 1.732(3) . ?
S2 C14 1.662(4) . ?
S2A C11 1.743(7) . ?
S2A C13 1.525(9) . ?
O1 C6 1.235(4) . ?
O2 C9 1.221(4) . ?
O3 C15 1.205(4) . ?
O4 C15 1.325(3) . ?
O4 C16 1.495(3) . ?
N1 C5 1.398(3) . ?
N1 C6 1.414(4) . ?
N1 C20 1.473(3) . ?
N2 C9 1.478(4) . ?
N2 C10 1.424(3) . ?
N2 C15 1.429(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.427(9) . ?
C1 C4 1.424(8) . ?
C1A H1A 0.9500 . ?
C1A C3 1.510(15) . ?
C1A C4 1.466(14) . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C2 C3 1.355(5) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C4 C5 1.455(4) . ?
C5 C7 1.401(4) . ?
C6 C8 1.460(4) . ?
C7 C8 1.419(4) . ?
C7 C9 1.446(3) . ?
C8 C10 1.376(4) . ?
C10 C11 1.452(4) . ?
C11 C12 1.404(7) . ?
C11 C12A 1.430(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.438(8) . ?
C12A H12A 0.9500 . ?
C12A C14 1.510(15) . ?
C13 H13 0.9500 . ?
C13 H13A 0.9500 . ?
C13 C14 1.370(5) . ?
C14 H14 0.9500 . ?
C14 H14A 0.9500 . ?
C16 C17 1.526(5) . ?
C16 C18 1.510(5) . ?
C16 C19 1.535(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.537(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.535(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.524(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.536(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.513(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?

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
C3 S1 C4 93.20(18) . . ?
C2 S1A C4 95.9(4) . . ?
C14 S2 C11 92.10(16) . . ?
C13 S2A C11 92.4(4) . . ?
C15 O4 C16 119.2(2) . . ?
C5 N1 C6 112.0(2) . . ?
C5 N1 C20 129.2(3) . . ?
C6 N1 C20 118.7(2) . . ?
C10 N2 C9 110.5(2) . . ?
C10 N2 C15 121.1(2) . . ?
C15 N2 C9 120.4(2) . . ?
C2 C1 H1 123.8 . . ?
C4 C1 H1 123.8 . . ?
C4 C1 C2 112.4(5) . . ?
C3 C1A H1A 124.5 . . ?
C4 C1A H1A 124.5 . . ?
C4 C1A C3 110.9(10) . . ?
S1A C2 H2B 118.5 . . ?
C1 C2 H2A 124.6 . . ?
C3 C2 S1A 123.1(4) . . ?
C3 C2 C1 110.8(4) . . ?
C3 C2 H2A 124.6 . . ?
C3 C2 H2B 118.5 . . ?
S1 C3 H3A 122.7 . . ?
C1A C3 H3B 127.9 . . ?
C2 C3 S1 114.7(3) . . ?
C2 C3 C1A 104.2(6) . . ?
C2 C3 H3A 122.7 . . ?
C2 C3 H3B 127.9 . . ?
C1 C4 S1 108.8(4) . . ?
C1 C4 C5 125.0(4) . . ?
C1A C4 S1A 105.7(7) . . ?
C5 C4 S1 126.2(2) . . ?
C5 C4 S1A 120.7(4) . . ?
C5 C4 C1A 133.6(7) . . ?
N1 C5 C4 125.7(2) . . ?
N1 C5 C7 106.7(2) . . ?
C7 C5 C4 127.6(2) . . ?
O1 C6 N1 123.5(2) . . ?
O1 C6 C8 132.4(3) . . ?
N1 C6 C8 104.1(2) . . ?
C5 C7 C8 109.0(2) . . ?
C5 C7 C9 141.9(3) . . ?
C8 C7 C9 109.0(2) . . ?
C7 C8 C6 108.1(2) . . ?
C10 C8 C6 140.9(3) . . ?
C10 C8 C7 111.0(2) . . ?
O2 C9 N2 123.3(2) . . ?
O2 C9 C7 133.7(3) . . ?
C7 C9 N2 103.0(2) . . ?
N2 C10 C11 123.0(2) . . ?
C8 C10 N2 106.5(2) . . ?
C8 C10 C11 129.8(2) . . ?
C10 C11 S2 123.6(2) . . ?
C10 C11 S2A 120.3(3) . . ?
C12 C11 S2 110.1(3) . . ?
C12 C11 C10 126.1(3) . . ?
C12A C11 S2A 108.0(7) . . ?
C12A C11 C10 131.2(7) . . ?
C11 C12 H12 123.7 . . ?
C11 C12 C13 112.5(4) . . ?
C13 C12 H12 123.7 . . ?
C11 C12A H12A 123.8 . . ?
C11 C12A C14 112.4(11) . . ?
C14 C12A H12A 123.8 . . ?
S2A C13 H13A 117.9 . . ?
C12 C13 H13 125.0 . . ?
C14 C13 S2A 124.1(4) . . ?
C14 C13 C12 109.9(4) . . ?
C14 C13 H13 125.0 . . ?
C14 C13 H13A 117.9 . . ?
S2 C14 H14 122.3 . . ?
C12A C14 H14A 128.5 . . ?
C13 C14 S2 115.3(3) . . ?
C13 C14 C12A 103.0(6) . . ?
C13 C14 H14 122.3 . . ?
C13 C14 H14A 128.5 . . ?
O3 C15 O4 128.3(3) . . ?
O3 C15 N2 122.3(3) . . ?
O4 C15 N2 109.4(2) . . ?
O4 C16 C17 109.0(3) . . ?
O4 C16 C18 101.9(3) . . ?
O4 C16 C19 109.8(2) . . ?
C17 C16 C19 113.1(3) . . ?
C18 C16 C17 111.2(3) . . ?
C18 C16 C19 111.2(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.2 . . ?
N1 C20 H20B 109.2 . . ?
N1 C20 C21 112.0(2) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C20 112.6(2) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 C21 115.1(2) . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.3(2) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.0(2) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
Br1 C25 H25A 109.1 . . ?
Br1 C25 H25B 109.1 . . ?
C24 C25 Br1 112.7(2) . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?

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
S1 C4 C5 N1 -2.9(4) . . . . ?
S1 C4 C5 C7 176.6(2) . . . . ?
S1A C2 C3 C1A -2.9(12) . . . . ?
S1A C4 C5 N1 175.1(5) . . . . ?
S1A C4 C5 C7 -5.5(6) . . . . ?
S2 C11 C12 C13 -1.3(7) . . . . ?
S2A C11 C12A C14 4(3) . . . . ?
S2A C13 C14 C12A 1.2(15) . . . . ?
O1 C6 C8 C7 178.5(3) . . . . ?
O1 C6 C8 C10 -4.1(6) . . . . ?
N1 C5 C7 C8 1.4(3) . . . . ?
N1 C5 C7 C9 -175.9(3) . . . . ?
N1 C6 C8 C7 -0.3(3) . . . . ?
N1 C6 C8 C10 177.1(3) . . . . ?
N1 C20 C21 C22 -178.1(3) . . . . ?
N2 C10 C11 S2 10.4(4) . . . . ?
N2 C10 C11 S2A -174.5(4) . . . . ?
N2 C10 C11 C12 -176.3(5) . . . . ?
N2 C10 C11 C12A 15.2(19) . . . . ?
C1 C2 C3 S1 1.9(6) . . . . ?
C1 C4 C5 N1 177.4(6) . . . . ?
C1 C4 C5 C7 -3.2(7) . . . . ?
C1A C4 C5 N1 -6.1(13) . . . . ?
C1A C4 C5 C7 173.3(13) . . . . ?
C2 S1A C4 C1A 1.1(12) . . . . ?
C2 S1A C4 C5 -179.9(4) . . . . ?
C2 C1 C4 S1 1.9(9) . . . . ?
C2 C1 C4 C5 -178.4(4) . . . . ?
C3 S1 C4 C1 -0.7(5) . . . . ?
C3 S1 C4 C5 179.6(2) . . . . ?
C3 C1A C4 S1A -2.8(16) . . . . ?
C3 C1A C4 C5 178.4(5) . . . . ?
C4 S1 C3 C2 -0.7(3) . . . . ?
C4 S1A C2 C3 1.2(9) . . . . ?
C4 C1 C2 C3 -2.4(9) . . . . ?
C4 C1A C3 C2 3.4(16) . . . . ?
C4 C5 C7 C8 -178.1(2) . . . . ?
C4 C5 C7 C9 4.6(5) . . . . ?
C5 N1 C6 O1 -177.7(2) . . . . ?
C5 N1 C6 C8 1.2(3) . . . . ?
C5 N1 C20 C21 88.8(3) . . . . ?
C5 C7 C8 C6 -0.7(3) . . . . ?
C5 C7 C8 C10 -179.0(2) . . . . ?
C5 C7 C9 O2 -2.0(6) . . . . ?
C5 C7 C9 N2 178.7(3) . . . . ?
C6 N1 C5 C4 177.9(2) . . . . ?
C6 N1 C5 C7 -1.7(3) . . . . ?
C6 N1 C20 C21 -90.1(3) . . . . ?
C6 C8 C10 N2 -177.8(3) . . . . ?
C6 C8 C10 C11 -7.4(5) . . . . ?
C7 C8 C10 N2 -0.4(3) . . . . ?
C7 C8 C10 C11 170.0(2) . . . . ?
C8 C7 C9 O2 -179.3(3) . . . . ?
C8 C7 C9 N2 1.4(3) . . . . ?
C8 C10 C11 S2 -158.7(2) . . . . ?
C8 C10 C11 S2A 16.5(5) . . . . ?
C8 C10 C11 C12 14.6(6) . . . . ?
C8 C10 C11 C12A -153.8(19) . . . . ?
C9 N2 C10 C8 1.3(3) . . . . ?
C9 N2 C10 C11 -169.9(2) . . . . ?
C9 N2 C15 O3 -123.3(3) . . . . ?
C9 N2 C15 O4 56.6(3) . . . . ?
C9 C7 C8 C6 177.6(2) . . . . ?
C9 C7 C8 C10 -0.7(3) . . . . ?
C10 N2 C9 O2 178.9(2) . . . . ?
C10 N2 C9 C7 -1.7(3) . . . . ?
C10 N2 C15 O3 22.5(4) . . . . ?
C10 N2 C15 O4 -157.5(2) . . . . ?
C10 C11 C12 C13 -175.4(4) . . . . ?
C10 C11 C12A C14 175.0(9) . . . . ?
C11 S2 C14 C13 1.7(3) . . . . ?
C11 S2A C13 C14 0.9(7) . . . . ?
C11 C12 C13 C14 2.5(7) . . . . ?
C11 C12A C14 C13 -3(2) . . . . ?
C12 C13 C14 S2 -2.7(5) . . . . ?
C13 S2A C11 C10 -175.0(3) . . . . ?
C13 S2A C11 C12A -2.7(16) . . . . ?
C14 S2 C11 C10 174.1(2) . . . . ?
C14 S2 C11 C12 -0.2(4) . . . . ?
C15 O4 C16 C17 -68.6(4) . . . . ?
C15 O4 C16 C18 173.8(3) . . . . ?
C15 O4 C16 C19 55.8(4) . . . . ?
C15 N2 C9 O2 -31.9(4) . . . . ?
C15 N2 C9 C7 147.4(2) . . . . ?
C15 N2 C10 C8 -147.5(2) . . . . ?
C15 N2 C10 C11 41.2(3) . . . . ?
C16 O4 C15 O3 9.4(5) . . . . ?
C16 O4 C15 N2 -170.5(2) . . . . ?
C20 N1 C5 C4 -1.1(4) . . . . ?
C20 N1 C5 C7 179.3(2) . . . . ?
C20 N1 C6 O1 1.4(4) . . . . ?
C20 N1 C6 C8 -179.7(2) . . . . ?
C20 C21 C22 C23 -67.4(3) . . . . ?
C21 C22 C23 C24 -173.0(3) . . . . ?
C22 C23 C24 C25 -176.0(3) . . . . ?
C23 C24 C25 Br1 -178.5(2) . . . . ?

_olex2_date_sample_data_collection 2015-06-26
_olex2_date_sample_submission    2015-05-07
_olex2_exptl_crystal_mounting_method 'IN FOMBLIN FILM ON A MICROMOUNT'
_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_2C
_database_code_depnum_ccdc_archive 'CCDC 1508456'
_audit_update_record             
;
2016-10-05 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OFFPLH
_nottingham_internal_coll_number 14431
_nottingham_internal_coll_client FFP/DBA
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '20.0000, 5.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pczwl
_nottingham_internal_coll_date   27/02/2015
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVB, PL13110001'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 18/03/2015
_nottingham_internal_process_user pczfp
_nottingham_internal_solution_date 18/03/2015
_nottingham_internal_solution_user pczfp
_nottingham_internal_refinement_date 18/03/2015
_nottingham_internal_refinement_user pczfp
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date 16/08/2016
_nottingham_internal_self_validation_user pczfp/pczwl
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;
Each molecule is disordered over two positions. The occupancies of the components 
were refined competitively, converging at ratios of 0.95:0.05 (A/C) and 0.86:0,14 
(B/D). All four molecules were restrained to approximately equal equivalent bond 
lengths and angles. Additionally, each ring plus pivot atom(s) of molecule C was 
restrained to approximately flat geometry.

The minor components (C and D) were constrained to common  refieing anisotropic 
thermal parameters. Enhanced rigid bond and similarity restraints were applied 
to the whole structure.
;
_vrf_DIFMX01_2C                  
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: Additional disorder components could not be identified in 
the difference map, but it could not be ruled out this this is 
another orientation of the molecule. Alternatively this is a 
result of the low data quality.
;
_vrf_PLAT084_2C                  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: This is reflective of the overall poor quality of the 
crystal and the diffraction data.
;
_vrf_PLAT089_2C                  
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       5.15 Note  
RESPONSE: Whole molecule disorder was identified for both independant 
molecules. Although the minor component atoms were refined isotropically, 
this has significatly increased the number of parameters. The different 
components were restained to have similar geometries.
;
_vrf_PLAT097_2C                  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.96 eA-3  
RESPONSE: Additional disorder components could not be identified in the 
difference map, but it could not be ruled out this this is another 
orientation of the molecule. Alternatively this is a result of the 
low data quality.
;
_vrf_RFACR01_2C                  
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: This is reflective of the overall poor quality of the 
crystal and the diffraction data.
;
_audit_creation_date             2016-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H16 N2 O4 S2'
_chemical_formula_sum            'C19 H16 N2 O4 S2'
_chemical_formula_weight         400.46
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H15 N2 O4 S2'
_chemical_oxdiff_usercomment     
'OFFPLH #14431 GVB-451 IN FOMBLIN FIML ON A MICROMOUNT kV=45, mA=18'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   15.8547(5)
_cell_length_b                   6.1380(2)
_cell_length_c                   37.0248(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3603.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4553
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.8960
_cell_measurement_theta_min      4.7680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.935
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish orange'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.3256
_exptl_crystal_size_mid          0.0335
_exptl_crystal_size_min          0.0228
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13118
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.903
_diffrn_reflns_theta_min         4.778
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   61.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega   47.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega  116.00  162.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega   25.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega   24.00   66.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0554  -57.0000  -90.0000 42

#__ type_ start__ end____ width___ exp.time_
  7 omega  -22.00   10.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0554  -57.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega -100.00  -28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000  -90.0000 72

#__ type_ start__ end____ width___ exp.time_
  9 omega  -77.00   -2.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
 10 omega  -16.00   10.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   46.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
 12 omega   55.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   51.00   96.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000    0.0000 45
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_UB_11      -0.0026794000
_diffrn_orient_matrix_UB_12      0.2484643000
_diffrn_orient_matrix_UB_13      0.0057075000
_diffrn_orient_matrix_UB_21      -0.0971059000
_diffrn_orient_matrix_UB_22      -0.0064709000
_diffrn_orient_matrix_UB_23      -0.0006288000
_diffrn_orient_matrix_UB_31      -0.0010609000
_diffrn_orient_matrix_UB_32      -0.0344681000
_diffrn_orient_matrix_UB_33      0.0412268000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                4608
_reflns_number_total             4898
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.878
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.754
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         4898
_refine_ls_number_restraints     2728
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.1318
_refine_ls_restrained_S_all      1.433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3771
_refine_ls_wR_factor_ref         0.3826
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(9) 0.45(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N1A-C15A \\sim N1B-C15B \\sim N1C-C15C \\sim N1D-C15D
 with sigma of 0.02
 S1A-C1A \\sim S1B-C1B \\sim S1C-C1C \\sim S1D-C1D
 with sigma of 0.02
 S1A-C4A \\sim S1B-C4B \\sim S1C-C4C \\sim S1D-C4D
 with sigma of 0.02
 S2A-C11A \\sim S2B-C11B \\sim S2C-C11C \\sim S2D-C11D
 with sigma of 0.02
 S2A-C14A \\sim S2B-C14B \\sim S2C-C14C \\sim S2D-C14D
 with sigma of 0.02
 O1A-C6A \\sim O1B-C6B \\sim O1C-C6C \\sim O1D-C6D
 with sigma of 0.02
 O2A-C9A \\sim O2B-C9B \\sim O2C-C9C \\sim O2D-C9D
 with sigma of 0.02
 O3A-C15A \\sim O3B-C15B \\sim O3C-C15C \\sim O3D-C15D
 with sigma of 0.02
 O4A-C15A \\sim O4B-C15B \\sim O4C-C15C \\sim O4D-C15D
 with sigma of 0.02
 O4A-C16A \\sim O4B-C16B \\sim O4C-C16C \\sim O4D-C16D
 with sigma of 0.02
 N1A-C5A \\sim N1B-C5B \\sim N1C-C5C \\sim N1D-C5D
 with sigma of 0.02
 N1A-C6A \\sim N1B-C6B \\sim N1C-C6C \\sim N1D-C6D
 with sigma of 0.02
 N2A-C9A \\sim N2B-C9B \\sim N2C-C9C \\sim N2D-C9D
 with sigma of 0.02
 N2A-C10A \\sim N2B-C10B \\sim N2C-C10C \\sim N2D-C10D
 with sigma of 0.02
 C1A-C2A \\sim C1B-C2B \\sim C1C-C2C \\sim C1D-C2D
 with sigma of 0.02
 C3A-C2A \\sim C3B-C2B \\sim C3C-C2C \\sim C3D-C2D
 with sigma of 0.02
 C3A-C4A \\sim C3B-C4B \\sim C3C-C4C \\sim C3D-C4D
 with sigma of 0.02
 C5A-C4A \\sim C5B-C4B \\sim C5C-C4C \\sim C5D-C4D
 with sigma of 0.02
 C5A-C7A \\sim C5B-C7B \\sim C5C-C7C \\sim C5D-C7D
 with sigma of 0.02
 C6A-C8A \\sim C6B-C8B \\sim C6C-C8C \\sim C6D-C8D
 with sigma of 0.02
 C7A-C8A \\sim C7B-C8B \\sim C7C-C8C \\sim C7D-C8D
 with sigma of 0.02
 C7A-C9A \\sim C7B-C9B \\sim C7C-C9C \\sim C7D-C9D
 with sigma of 0.02
 C10A-C8A \\sim C10B-C8B \\sim C10C-C8C \\sim C10D-C8D
 with sigma of 0.02
 C10A-C11A \\sim C10B-C11B \\sim C10C-C11C \\sim C10D-C11D
 with sigma of 0.02
 C12A-C11A \\sim C12B-C11B \\sim C12C-C11C \\sim C12D-C11D
 with sigma of 0.02
 C12A-C13A \\sim C12B-C13B \\sim C12C-C13C \\sim C12D-C13D
 with sigma of 0.02
 C14A-C13A \\sim C14B-C13B \\sim C14C-C13C \\sim C14D-C13D
 with sigma of 0.02
 C16A-C17A \\sim C16A-C18A \\sim C16A-C19A \\sim C16B-C17B \\sim C16B-C18B
\\sim C16B-C19B \\sim C16C-
 C17C \\sim C16C-C18C \\sim C16C-C19C \\sim C16D-C17D \\sim C16D-C18D \\sim
C16D-C19D
 with sigma of 0.02
 C17A-C18A \\sim C18A-C19A \\sim C19A-C17A \\sim C17B-C18B \\sim C18B-C19B
\\sim C19B-C17B \\sim C17C-
 C18C \\sim C18C-C19C \\sim C19C-C17C \\sim C17D-C18D \\sim C18D-C19D \\sim
C19D-C17D
 with sigma of 0.02
 C8C-O1C \\sim C8A-O1A \\sim C8D-O1D \\sim C8B-O1B
 with sigma of 0.02
 N1C-O1C \\sim N1A-O1A \\sim N1B-O1B \\sim N1D-O1D
 with sigma of 0.02
4. Restrained planarity
 O1C, O2C, N1C, N2C, C5C, C6C, C7C, C8C, C9C, C10C, C15C, C4C, C11C
 with sigma of 0.1
 C10C, S2C, C11C, C12C, C13C, C14C
 with sigma of 0.1
 S1C, C2C, C1C, C3C, C4C, C5C
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{S1A, S2A, O1A, O2A, O3A, O4A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A,
C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A} sigma for
1-2: 0.01, 1-3: 0.02
as
{S1B, S2B, O1B, O2B, O3B, O4B, N1B, N2B, C1B, C2B, C3B, C4B, C5B, C6B, C7B,
C8B, C9B, C10B, C11B, C12B, C13B, C14B, C15B, C16B, C17B, C19B, C18B}
{S1A, S2A, O1A, O2A, O3A, O4A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A,
C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A} sigma for
1-2: 0.01, 1-3: 0.02
as
{S1C, S2C, O1C, O2C, O3C, O4C, N1C, N2C, C1C, C2C, C3C, C4C, C5C, C6C, C7C,
C8C, C9C, C10C, C11C, C12C, C13C, C14C, C15C, C16C, C17C, C18C, C19C}
{S1A, S2A, O1A, O2A, O3A, O4A, N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A,
C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A} sigma for
1-2: 0.01, 1-3: 0.02
as
{S1D, S2D, O1D, O2D, O3D, O4D, N1D, N2D, C1D, C2D, C3D, C4D, C5D, C6D, C7D,
C8D, C9D, C10D, C11D, C12D, C13D, C14D, C15D, C16D, C17D, C18D, C19D}
8. Others
 Sof(S1C)=Sof(S2C)=Sof(O1C)=Sof(O2C)=Sof(O3C)=Sof(O4C)=Sof(N1C)=Sof(N2C)=
 Sof(H2C)=Sof(C1C)=Sof(H1C)=Sof(C2C)=Sof(H2CA)=Sof(C3C)=Sof(H3C)=Sof(C4C)=
 Sof(C5C)=Sof(C6C)=Sof(C7C)=Sof(C8C)=Sof(C9C)=Sof(C10C)=Sof(C11C)=Sof(C12C)=
 Sof(H12C)=Sof(C13C)=Sof(H13C)=Sof(C14C)=Sof(H14C)=Sof(C15C)=Sof(C16C)=
 Sof(C17C)=Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(C18C)=Sof(H18G)=Sof(H18H)=
 Sof(H18I)=Sof(C19C)=Sof(H19G)=Sof(H19H)=Sof(H19I)=1-FVAR(1)
 Sof(S1A)=Sof(S2A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(N1A)=Sof(N2A)=
 Sof(H2A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=
 Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(C16A)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18A)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
 Sof(S1D)=Sof(S2D)=Sof(O1D)=Sof(O2D)=Sof(O3D)=Sof(O4D)=Sof(N1D)=Sof(N2D)=
 Sof(H2D)=Sof(C1D)=Sof(H1D)=Sof(C2D)=Sof(H2DA)=Sof(C3D)=Sof(H3D)=Sof(C4D)=
 Sof(C5D)=Sof(C6D)=Sof(C7D)=Sof(C8D)=Sof(C9D)=Sof(C10D)=Sof(C11D)=Sof(C12D)=
 Sof(H12D)=Sof(C13D)=Sof(H13D)=Sof(C14D)=Sof(H14D)=Sof(C15D)=Sof(C16D)=
 Sof(C17D)=Sof(H17J)=Sof(H17K)=Sof(H17L)=Sof(C18D)=Sof(H18J)=Sof(H18K)=
 Sof(H18L)=Sof(C19D)=Sof(H19J)=Sof(H19K)=Sof(H19L)=1-FVAR(2)
 Sof(S1B)=Sof(S2B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=Sof(N1B)=Sof(N2B)=
 Sof(H2B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(C3B)=Sof(H3B)=Sof(C4B)=
 Sof(C5B)=Sof(C6B)=Sof(C7B)=Sof(C8B)=Sof(C9B)=Sof(C10B)=Sof(C11B)=Sof(C12B)=
 Sof(H12B)=Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(C16B)=
 Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C19B)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=FVAR(2)
 U11(S1C)=U11(S2C)=U11(O1C)=U11(O2C)=U11(O3C)=U11(O4C)=U11(N1C)=U11(N2C)=
 U11(C1C)=U11(C2C)=U11(C3C)=U11(C4C)=U11(C5C)=U11(C6C)=U11(C7C)=U11(C8C)=
 U11(C9C)=U11(C10C)=U11(C11C)=U11(C12C)=U11(C13C)=U11(C14C)=U11(C15C)=U11(C16C)=
 U11(C17C)=U11(C18C)=U11(C19C)=FVAR(3)
 U22(S1C)=U22(S2C)=U22(O1C)=U22(O2C)=U22(O3C)=U22(O4C)=U22(N1C)=U22(N2C)=
 U22(C1C)=U22(C2C)=U22(C3C)=U22(C4C)=U22(C5C)=U22(C6C)=U22(C7C)=U22(C8C)=
 U22(C9C)=U22(C10C)=U22(C11C)=U22(C12C)=U22(C13C)=U22(C14C)=U22(C15C)=U22(C16C)=
 U22(C17C)=U22(C18C)=U22(C19C)=FVAR(4)
 U33(S1C)=U33(S2C)=U33(O1C)=U33(O2C)=U33(O3C)=U33(O4C)=U33(N1C)=U33(N2C)=
 U33(C1C)=U33(C2C)=U33(C3C)=U33(C4C)=U33(C5C)=U33(C6C)=U33(C7C)=U33(C8C)=
 U33(C9C)=U33(C10C)=U33(C11C)=U33(C12C)=U33(C13C)=U33(C14C)=U33(C15C)=U33(C16C)=
 U33(C17C)=U33(C18C)=U33(C19C)=FVAR(5)
 U23(S1C)=U23(S2C)=U23(O1C)=U23(O2C)=U23(O3C)=U23(O4C)=U23(N1C)=U23(N2C)=
 U23(C1C)=U23(C2C)=U23(C3C)=U23(C4C)=U23(C5C)=U23(C6C)=U23(C7C)=U23(C8C)=
 U23(C9C)=U23(C10C)=U23(C11C)=U23(C12C)=U23(C13C)=U23(C14C)=U23(C15C)=U23(C16C)=
 U23(C17C)=U23(C18C)=U23(C19C)=FVAR(6)
 U13(S1C)=U13(S2C)=U13(O1C)=U13(O2C)=U13(O3C)=U13(O4C)=U13(N1C)=U13(N2C)=
 U13(C1C)=U13(C2C)=U13(C3C)=U13(C4C)=U13(C5C)=U13(C6C)=U13(C7C)=U13(C8C)=
 U13(C9C)=U13(C10C)=U13(C11C)=U13(C12C)=U13(C13C)=U13(C14C)=U13(C15C)=U13(C16C)=
 U13(C17C)=U13(C18C)=U13(C19C)=FVAR(7)
 U12(S1C)=U12(S2C)=U12(O1C)=U12(O2C)=U12(O3C)=U12(O4C)=U12(N1C)=U12(N2C)=
 U12(C1C)=U12(C2C)=U12(C3C)=U12(C4C)=U12(C5C)=U12(C6C)=U12(C7C)=U12(C8C)=
 U12(C9C)=U12(C10C)=U12(C11C)=U12(C12C)=U12(C13C)=U12(C14C)=U12(C15C)=U12(C16C)=
 U12(C17C)=U12(C18C)=U12(C19C)=FVAR(8)
 U11(S1D)=U11(S2D)=U11(O1D)=U11(O2D)=U11(O3D)=U11(O4D)=U11(N1D)=U11(N2D)=
 U11(C1D)=U11(C2D)=U11(C3D)=U11(C4D)=U11(C5D)=U11(C6D)=U11(C7D)=U11(C8D)=
 U11(C9D)=U11(C10D)=U11(C11D)=U11(C12D)=U11(C13D)=U11(C14D)=U11(C15D)=U11(C16D)=
 U11(C17D)=U11(C18D)=U11(C19D)=FVAR(9)
 U22(S1D)=U22(S2D)=U22(O1D)=U22(O2D)=U22(O3D)=U22(O4D)=U22(N1D)=U22(N2D)=
 U22(C1D)=U22(C2D)=U22(C3D)=U22(C4D)=U22(C5D)=U22(C6D)=U22(C7D)=U22(C8D)=
 U22(C9D)=U22(C10D)=U22(C11D)=U22(C12D)=U22(C13D)=U22(C14D)=U22(C15D)=U22(C16D)=
 U22(C17D)=U22(C18D)=U22(C19D)=FVAR(10)
 U33(S1D)=U33(S2D)=U33(O1D)=U33(O2D)=U33(O3D)=U33(O4D)=U33(N1D)=U33(N2D)=
 U33(C1D)=U33(C2D)=U33(C3D)=U33(C4D)=U33(C5D)=U33(C6D)=U33(C7D)=U33(C8D)=
 U33(C9D)=U33(C10D)=U33(C11D)=U33(C12D)=U33(C13D)=U33(C14D)=U33(C15D)=U33(C16D)=
 U33(C17D)=U33(C18D)=U33(C19D)=FVAR(11)
 U23(S1D)=U23(S2D)=U23(O1D)=U23(O2D)=U23(O3D)=U23(O4D)=U23(N1D)=U23(N2D)=
 U23(C1D)=U23(C2D)=U23(C3D)=U23(C4D)=U23(C5D)=U23(C6D)=U23(C7D)=U23(C8D)=
 U23(C9D)=U23(C10D)=U23(C11D)=U23(C12D)=U23(C13D)=U23(C14D)=U23(C15D)=U23(C16D)=
 U23(C17D)=U23(C18D)=U23(C19D)=FVAR(12)
 U13(S1D)=U13(S2D)=U13(O1D)=U13(O2D)=U13(O3D)=U13(O4D)=U13(N1D)=U13(N2D)=
 U13(C1D)=U13(C2D)=U13(C3D)=U13(C4D)=U13(C5D)=U13(C6D)=U13(C7D)=U13(C8D)=
 U13(C9D)=U13(C10D)=U13(C11D)=U13(C12D)=U13(C13D)=U13(C14D)=U13(C15D)=U13(C16D)=
 U13(C17D)=U13(C18D)=U13(C19D)=FVAR(13)
 U12(S1D)=U12(S2D)=U12(O1D)=U12(O2D)=U12(O3D)=U12(O4D)=U12(N1D)=U12(N2D)=
 U12(C1D)=U12(C2D)=U12(C3D)=U12(C4D)=U12(C5D)=U12(C6D)=U12(C7D)=U12(C8D)=
 U12(C9D)=U12(C10D)=U12(C11D)=U12(C12D)=U12(C13D)=U12(C14D)=U12(C15D)=U12(C16D)=
 U12(C17D)=U12(C18D)=U12(C19D)=FVAR(14)
9.a Me refined with riding coordinates:
 C17C(H17G,H17H,H17I), C18C(H18G,H18H,H18I), C19C(H19G,H19H,H19I), C17D(H17J,
 H17K,H17L), C18D(H18J,H18K,H18L), C19D(H19J,H19K,H19L)
9.b Aromatic/amide H refined with riding coordinates:
 N2A(H2A), C1A(H1A), C2A(H2AA), C3A(H3A), C12A(H12A), C13A(H13A), C14A(H14A),
 N2B(H2B), C1B(H1B), C2B(H2BA), C3B(H3B), C12B(H12B), C13B(H13B), C14B(H14B),
 N2C(H2C), C1C(H1C), C2C(H2CA), C3C(H3C), C12C(H12C), C13C(H13C), C14C(H14C),
 N2D(H2D), C1D(H1D), C2D(H2DA), C3D(H3D), C12D(H12D), C13D(H13D), C14D(H14D)
9.c Idealised Me refined as rotating group:
 C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C), C17B(H17D,
 H17E,H17F), C19B(H19D,H19E,H19F), C18B(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.2995(2) 0.7626(5) 0.6356(2) 0.0338(8) Uani 0.957(4) 1 d D U P A 1
S2A S 0.6033(2) 1.7699(5) 0.6680(2) 0.0316(8) Uani 0.957(4) 1 d D U P A 1
O1A O 0.5894(5) 1.4318(16) 0.6042(3) 0.0311(19) Uani 0.957(4) 1 d D U P A 1
O2A O 0.3317(5) 1.0635(16) 0.7022(3) 0.0262(18) Uani 0.957(4) 1 d D U P A 1
O3A O 0.4755(6) 1.0321(19) 0.5426(3) 0.037(2) Uani 0.957(4) 1 d D U P A 1
O4A O 0.6065(5) 1.0246(14) 0.5660(3) 0.0251(16) Uani 0.957(4) 1 d D U P A 1
N1A N 0.5006(6) 1.1263(16) 0.6022(3) 0.0280(16) Uani 0.957(4) 1 d D U P A 1
N2A N 0.4167(6) 1.3718(16) 0.7029(3) 0.0244(13) Uani 0.957(4) 1 d D U P A 1
H2A H 0.4001 1.4237 0.7239 0.029 Uiso 0.957(4) 1 calc R . P A 1
C1A C 0.2880(8) 0.5355(19) 0.6101(4) 0.033(2) Uani 0.957(4) 1 d D U P A 1
H1A H 0.2420 0.4374 0.6126 0.039 Uiso 0.957(4) 1 calc R . P A 1
C2A C 0.3516(8) 0.507(2) 0.5855(4) 0.0310(19) Uani 0.957(4) 1 d D U P A 1
H2AA H 0.3560 0.3858 0.5697 0.037 Uiso 0.957(4) 1 calc R . P A 1
C3A C 0.4085(7) 0.6776(17) 0.5865(4) 0.0278(17) Uani 0.957(4) 1 d D U P A 1
H3A H 0.4556 0.6866 0.5707 0.033 Uiso 0.957(4) 1 calc R . P A 1
C4A C 0.3908(7) 0.8392(18) 0.6132(4) 0.0260(14) Uani 0.957(4) 1 d D U P A 1
C5A C 0.4353(7) 1.0324(18) 0.6225(3) 0.0254(13) Uani 0.957(4) 1 d D U P A 1
C6A C 0.5354(7) 1.3179(18) 0.6185(3) 0.0261(17) Uani 0.957(4) 1 d D U P A 1
C7A C 0.4274(7) 1.1665(17) 0.6528(4) 0.0247(13) Uani 0.957(4) 1 d D U P A 1
C8A C 0.4863(7) 1.3384(17) 0.6513(3) 0.0239(13) Uani 0.957(4) 1 d D U P A 1
C9A C 0.3846(7) 1.1844(18) 0.6876(4) 0.0256(14) Uani 0.957(4) 1 d D U P A 1
C10A C 0.4788(7) 1.4706(18) 0.6815(4) 0.0237(13) Uani 0.957(4) 1 d D U P A 1
C11A C 0.5208(7) 1.6612(17) 0.6926(4) 0.0244(14) Uani 0.957(4) 1 d D U P A 1
C12A C 0.5038(7) 1.7895(17) 0.7246(4) 0.0242(15) Uani 0.957(4) 1 d D U P A 1
H12A H 0.4626 1.7561 0.7424 0.029 Uiso 0.957(4) 1 calc R . P A 1
C13A C 0.5584(7) 1.9739(19) 0.7252(4) 0.0272(16) Uani 0.957(4) 1 d D U P A 1
H13A H 0.5552 2.0841 0.7431 0.033 Uiso 0.957(4) 1 calc R . P A 1
C14A C 0.6156(8) 1.978(2) 0.6978(4) 0.0288(18) Uani 0.957(4) 1 d D U P A 1
H14A H 0.6580 2.0866 0.6955 0.035 Uiso 0.957(4) 1 calc R . P A 1
C15A C 0.5265(6) 1.071(2) 0.5661(3) 0.0296(18) Uani 0.957(4) 1 d D U P A 1
C16A C 0.6514(6) 0.9598(17) 0.5326(3) 0.030(2) Uani 0.957(4) 1 d D U P A 1
C17A C 0.7423(7) 0.986(2) 0.5435(4) 0.032(3) Uani 0.957(4) 1 d D U P A 1
H17A H 0.7533 0.9001 0.5653 0.048 Uiso 0.957(4) 1 calc GR . P A 1
H17B H 0.7540 1.1400 0.5484 0.048 Uiso 0.957(4) 1 calc GR . P A 1
H17C H 0.7788 0.9350 0.5239 0.048 Uiso 0.957(4) 1 calc GR . P A 1
C18A C 0.6307(10) 0.724(2) 0.5247(5) 0.041(3) Uani 0.957(4) 1 d D U P A 1
H18A H 0.5719 0.7125 0.5168 0.061 Uiso 0.957(4) 1 calc GR . P A 1
H18B H 0.6389 0.6369 0.5466 0.061 Uiso 0.957(4) 1 calc GR . P A 1
H18C H 0.6680 0.6700 0.5055 0.061 Uiso 0.957(4) 1 calc GR . P A 1
C19A C 0.6285(9) 1.105(2) 0.5014(4) 0.038(3) Uani 0.957(4) 1 d D U P A 1
H19A H 0.6360 1.2576 0.5085 0.057 Uiso 0.957(4) 1 calc GR . P A 1
H19B H 0.5695 1.0800 0.4947 0.057 Uiso 0.957(4) 1 calc GR . P A 1
H19C H 0.6649 1.0718 0.4808 0.057 Uiso 0.957(4) 1 calc GR . P A 1
S1B S 0.0619(2) 1.7160(6) 0.3453(2) 0.0303(8) Uani 0.873(5) 1 d D U P B 1
S2B S 0.3659(2) 0.7113(6) 0.3144(2) 0.0292(8) Uani 0.873(5) 1 d D U P B 1
O1B O 0.3466(6) 1.0406(16) 0.3790(3) 0.0235(17) Uani 0.873(5) 1 d D U P B 1
O2B O 0.0965(6) 1.4180(13) 0.2780(3) 0.0206(17) Uani 0.873(5) 1 d D U P B 1
O3B O 0.2348(6) 1.378(3) 0.4426(3) 0.043(3) Uani 0.873(5) 1 d D U P B 1
O4B O 0.3571(5) 1.4776(17) 0.4166(3) 0.0239(17) Uani 0.873(5) 1 d D U P B 1
N1B N 0.2566(6) 1.3419(17) 0.3809(3) 0.0223(16) Uani 0.873(5) 1 d D U P B 1
N2B N 0.1836(6) 1.1153(16) 0.2777(3) 0.0192(13) Uani 0.873(5) 1 d D U P B 1
H2B H 0.1697 1.0677 0.2560 0.023 Uiso 0.873(5) 1 calc R . P B 1
C1B C 0.0485(8) 1.938(2) 0.3717(4) 0.030(2) Uani 0.873(5) 1 d D U P B 1
H1B H 0.0036 2.0389 0.3686 0.036 Uiso 0.873(5) 1 calc R . P B 1
C2B C 0.1089(8) 1.958(2) 0.3978(4) 0.030(2) Uani 0.873(5) 1 d D U P B 1
H2BA H 0.1118 2.0756 0.4144 0.036 Uiso 0.873(5) 1 calc R . P B 1
C3B C 0.1655(8) 1.7863(18) 0.3973(4) 0.028(2) Uani 0.873(5) 1 d D U P B 1
H3B H 0.2101 1.7711 0.4142 0.034 Uiso 0.873(5) 1 calc R . P B 1
C4B C 0.1503(7) 1.6342(19) 0.3688(4) 0.0250(17) Uani 0.873(5) 1 d D U P B 1
C5B C 0.1948(7) 1.4411(19) 0.3596(4) 0.0224(17) Uani 0.873(5) 1 d D U P B 1
C6B C 0.2933(7) 1.1541(18) 0.3644(3) 0.0205(15) Uani 0.873(5) 1 d D U P B 1
C7B C 0.1906(7) 1.3149(18) 0.3283(3) 0.0183(16) Uani 0.873(5) 1 d D U P B 1
C8B C 0.2459(7) 1.1358(18) 0.3311(3) 0.0208(13) Uani 0.873(5) 1 d D U P B 1
C9B C 0.1485(7) 1.2981(18) 0.2933(3) 0.0185(17) Uani 0.873(5) 1 d D U P B 1
C10B C 0.2434(9) 1.0137(18) 0.2997(4) 0.0204(13) Uani 0.873(5) 1 d D U P B 1
C11B C 0.2859(7) 0.8239(18) 0.2889(4) 0.0217(13) Uani 0.873(5) 1 d D U P B 1
C12B C 0.2680(7) 0.6942(17) 0.2570(4) 0.0202(18) Uani 0.873(5) 1 d D U P B 1
H12B H 0.2254 0.7243 0.2396 0.024 Uiso 0.873(5) 1 calc R . P B 1
C13B C 0.3249(9) 0.515(2) 0.2559(4) 0.024(2) Uani 0.873(5) 1 d D U P B 1
H13B H 0.3257 0.4120 0.2367 0.028 Uiso 0.873(5) 1 calc R . P B 1
C14B C 0.3780(10) 0.502(2) 0.2849(4) 0.027(2) Uani 0.873(5) 1 d D U P B 1
H14B H 0.4178 0.3884 0.2882 0.033 Uiso 0.873(5) 1 calc R . P B 1
C15B C 0.2819(6) 1.395(2) 0.4171(3) 0.0279(18) Uani 0.873(5) 1 d D U P B 1
C16B C 0.4025(7) 1.5326(18) 0.4505(4) 0.029(2) Uani 0.873(5) 1 d D U P B 1
C17B C 0.4872(8) 1.594(3) 0.4354(5) 0.046(3) Uani 0.873(5) 1 d D U P B 1
H17D H 0.4827 1.6126 0.4091 0.068 Uiso 0.873(5) 1 calc GR . P B 1
H17E H 0.5279 1.4778 0.4407 0.068 Uiso 0.873(5) 1 calc GR . P B 1
H17F H 0.5063 1.7301 0.4464 0.068 Uiso 0.873(5) 1 calc GR . P B 1
C19B C 0.3590(11) 1.724(3) 0.4680(5) 0.050(4) Uani 0.873(5) 1 d D U P B 1
H19D H 0.3006 1.7320 0.4594 0.076 Uiso 0.873(5) 1 calc GR . P B 1
H19E H 0.3888 1.8583 0.4616 0.076 Uiso 0.873(5) 1 calc GR . P B 1
H19F H 0.3595 1.7050 0.4943 0.076 Uiso 0.873(5) 1 calc GR . P B 1
C18B C 0.4086(11) 1.339(3) 0.4751(5) 0.046(3) Uani 0.873(5) 1 d D U P B 1
H18D H 0.4483 1.2333 0.4650 0.069 Uiso 0.873(5) 1 calc GR . P B 1
H18E H 0.3529 1.2718 0.4776 0.069 Uiso 0.873(5) 1 calc GR . P B 1
H18F H 0.4286 1.3868 0.4989 0.069 Uiso 0.873(5) 1 calc GR . P B 1
S1C S 0.316(3) 1.186(8) 0.5892(13) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
S2C S 0.598(3) 0.515(8) 0.7255(13) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
O1C O 0.530(4) 0.990(10) 0.7281(11) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
O2C O 0.412(6) 0.741(11) 0.5821(14) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
O3C O 0.410(9) 1.341(12) 0.736(2) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
O4C O 0.478(8) 1.513(9) 0.692(2) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
N1C N 0.447(3) 1.161(7) 0.6839(10) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
N2C N 0.493(4) 0.576(8) 0.6265(12) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
H2C H 0.5030 0.4541 0.6149 0.030 Uiso 0.043(4) 1 calc R . P A -2
C1C C 0.274(5) 1.436(10) 0.583(2) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
H1C H 0.2390 1.4711 0.5625 0.030 Uiso 0.043(4) 1 calc R . P A -2
C2C C 0.295(8) 1.582(10) 0.609(3) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
H2CA H 0.2771 1.7289 0.6094 0.030 Uiso 0.043(4) 1 calc R . P A -2
C3C C 0.347(7) 1.489(9) 0.635(2) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
H3C H 0.3679 1.5679 0.6551 0.030 Uiso 0.043(4) 1 calc R . P A -2
C4C C 0.365(4) 1.264(7) 0.6287(13) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
C5C C 0.416(3) 1.119(7) 0.6492(11) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
C6C C 0.497(3) 0.986(7) 0.6983(10) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
C7C C 0.446(3) 0.911(7) 0.6407(10) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
C8C C 0.494(3) 0.827(7) 0.6695(10) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
C9C C 0.445(4) 0.744(8) 0.6125(12) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
C10C C 0.524(3) 0.621(7) 0.6611(11) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
C11C C 0.574(4) 0.472(7) 0.6806(13) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
C12C C 0.610(7) 0.271(12) 0.6675(18) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
H12C H 0.6036 0.2135 0.6438 0.030 Uiso 0.043(4) 1 calc R . P A -2
C13C C 0.658(7) 0.171(12) 0.696(2) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
H13C H 0.6877 0.0389 0.6927 0.030 Uiso 0.043(4) 1 calc R . P A -2
C14C C 0.656(5) 0.283(11) 0.7276(18) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
H14C H 0.6840 0.2355 0.7488 0.030 Uiso 0.043(4) 1 calc R . P A -2
C15C C 0.436(4) 1.353(8) 0.7057(13) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
C16C C 0.496(6) 1.715(10) 0.712(2) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
C17C C 0.534(10) 1.62(2) 0.746(3) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
H17G H 0.5498 1.7422 0.7624 0.038 Uiso 0.043(4) 1 calc R . P A -2
H17H H 0.4932 1.5280 0.7581 0.038 Uiso 0.043(4) 1 calc R . P A -2
H17I H 0.5849 1.5381 0.7401 0.038 Uiso 0.043(4) 1 calc R . P A -2
C18C C 0.560(9) 1.848(17) 0.691(4) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
H18G H 0.5726 1.9815 0.7045 0.038 Uiso 0.043(4) 1 calc R . P A -2
H18H H 0.6115 1.7628 0.6879 0.038 Uiso 0.043(4) 1 calc R . P A -2
H18I H 0.5361 1.8851 0.6675 0.038 Uiso 0.043(4) 1 calc R . P A -2
C19C C 0.417(8) 1.842(19) 0.720(5) 0.0252(6) Uani 0.043(4) 1 d D U P A -2
H19G H 0.4315 1.9737 0.7332 0.038 Uiso 0.043(4) 1 calc R . P A -2
H19H H 0.3906 1.8821 0.6968 0.038 Uiso 0.043(4) 1 calc R . P A -2
H19I H 0.3784 1.7519 0.7338 0.038 Uiso 0.043(4) 1 calc R . P A -2
S1D S 0.0598(12) 0.287(3) 0.3462(6) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
S2D S 0.3666(12) 1.276(3) 0.3141(6) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
O1D O 0.351(3) 0.947(8) 0.3772(12) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
O2D O 0.091(3) 0.584(7) 0.2793(11) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
O3D O 0.238(2) 0.590(10) 0.4408(9) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
O4D O 0.3671(19) 0.565(9) 0.4164(9) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
N1D N 0.260(3) 0.647(6) 0.3797(8) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
N2D N 0.178(3) 0.888(7) 0.2787(11) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
H2D H 0.1608 0.9411 0.2579 0.025 Uiso 0.127(5) 1 calc R . P B -2
C1D C 0.050(3) 0.051(7) 0.3693(16) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
H1D H 0.0084 -0.0561 0.3643 0.025 Uiso 0.127(5) 1 calc R . P B -2
C2D C 0.109(4) 0.030(9) 0.3962(18) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
H2DA H 0.1103 -0.0875 0.4129 0.025 Uiso 0.127(5) 1 calc R . P B -2
C3D C 0.166(3) 0.200(8) 0.3961(15) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
H3D H 0.2108 0.2119 0.4131 0.025 Uiso 0.127(5) 1 calc R . P B -2
C4D C 0.152(3) 0.357(7) 0.3683(13) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
C5D C 0.200(3) 0.542(8) 0.3580(10) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
C6D C 0.298(3) 0.831(8) 0.3626(10) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
C7D C 0.197(3) 0.666(6) 0.3264(10) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
C8D C 0.249(4) 0.850(7) 0.3297(11) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
C9D C 0.146(4) 0.699(8) 0.2938(12) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
C10D C 0.241(5) 0.984(11) 0.2998(15) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
C11D C 0.280(3) 1.182(7) 0.2904(13) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
C12D C 0.263(3) 1.317(8) 0.2590(13) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
H12D H 0.2178 1.2986 0.2427 0.025 Uiso 0.127(5) 1 calc R . P B -2
C13D C 0.327(4) 1.481(11) 0.2566(15) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
H13D H 0.3355 1.5680 0.2358 0.025 Uiso 0.127(5) 1 calc R . P B -2
C14D C 0.374(5) 1.500(10) 0.2874(18) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
H14D H 0.4071 1.6246 0.2931 0.025 Uiso 0.127(5) 1 calc R . P B -2
C15D C 0.2859(19) 0.590(8) 0.4157(7) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
C16D C 0.412(2) 0.478(7) 0.4484(10) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
C17D C 0.502(2) 0.482(12) 0.4355(16) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
H17J H 0.5390 0.4277 0.4547 0.031 Uiso 0.127(5) 1 calc R . P B -2
H17K H 0.5077 0.3896 0.4141 0.031 Uiso 0.127(5) 1 calc R . P B -2
H17L H 0.5181 0.6320 0.4294 0.031 Uiso 0.127(5) 1 calc R . P B -2
C18D C 0.398(4) 0.632(10) 0.4796(12) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
H18J H 0.4278 0.5764 0.5010 0.031 Uiso 0.127(5) 1 calc R . P B -2
H18K H 0.4205 0.7762 0.4734 0.031 Uiso 0.127(5) 1 calc R . P B -2
H18L H 0.3379 0.6431 0.4848 0.031 Uiso 0.127(5) 1 calc R . P B -2
C19D C 0.383(4) 0.251(7) 0.4569(18) 0.0208(6) Uani 0.127(5) 1 d D U P B -2
H19J H 0.4135 0.1970 0.4782 0.031 Uiso 0.127(5) 1 calc R . P B -2
H19K H 0.3224 0.2521 0.4619 0.031 Uiso 0.127(5) 1 calc R . P B -2
H19L H 0.3945 0.1558 0.4363 0.031 Uiso 0.127(5) 1 calc R . P B -2


_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
S1A C1A 1.693(11) . ?
S1A C4A 1.733(10) . ?
S2A C11A 1.728(9) . ?
S2A C14A 1.699(12) . ?
O1A C6A 1.227(11) . ?
O2A C9A 1.243(11) . ?
O3A C15A 1.208(12) . ?
O4A C15A 1.300(12) . ?
O4A C16A 1.480(11) . ?
N1A C5A 1.402(11) . ?
N1A C6A 1.432(12) . ?
N1A C15A 1.441(12) . ?
N2A H2A 0.8800 . ?
N2A C9A 1.379(12) . ?
N2A C10A 1.402(12) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.369(14) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.382(12) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.429(13) . ?
C4A C5A 1.422(12) . ?
C5A C7A 1.398(12) . ?
C6A C8A 1.449(12) . ?
C7A C8A 1.410(11) . ?
C7A C9A 1.461(12) . ?
C8A C10A 1.384(13) . ?
C10A C11A 1.409(13) . ?
C11A C12A 1.446(13) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.425(13) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.362(13) . ?
C14A H14A 0.9500 . ?
C16A C17A 1.505(10) . ?
C16A C18A 1.513(11) . ?
C16A C19A 1.502(11) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
S1B C1B 1.690(11) . ?
S1B C4B 1.724(10) . ?
S2B C11B 1.727(10) . ?
S2B C14B 1.697(13) . ?
O1B C6B 1.223(11) . ?
O2B C9B 1.243(11) . ?
O3B C15B 1.206(12) . ?
O4B C15B 1.297(12) . ?
O4B C16B 1.483(11) . ?
N1B C5B 1.396(11) . ?
N1B C6B 1.429(12) . ?
N1B C15B 1.438(12) . ?
N2B H2B 0.8800 . ?
N2B C9B 1.380(11) . ?
N2B C10B 1.398(12) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.367(14) . ?
C2B H2BA 0.9500 . ?
C2B C3B 1.383(12) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.429(13) . ?
C4B C5B 1.421(12) . ?
C5B C7B 1.395(12) . ?
C6B C8B 1.446(12) . ?
C7B C8B 1.410(12) . ?
C7B C9B 1.460(12) . ?
C8B C10B 1.383(13) . ?
C10B C11B 1.405(13) . ?
C11B C12B 1.453(13) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.424(13) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.367(14) . ?
C14B H14B 0.9500 . ?
C16B C17B 1.503(11) . ?
C16B C19B 1.507(11) . ?
C16B C18B 1.500(11) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
S1C C1C 1.692(13) . ?
S1C C4C 1.727(13) . ?
S2C C11C 1.728(12) . ?
S2C C14C 1.697(15) . ?
O1C C6C 1.224(13) . ?
O2C C9C 1.243(13) . ?
O3C C15C 1.209(15) . ?
O4C C15C 1.299(15) . ?
O4C C16C 1.481(14) . ?
N1C C5C 1.399(13) . ?
N1C C6C 1.429(14) . ?
N1C C15C 1.440(14) . ?
N2C H2C 0.8800 . ?
N2C C9C 1.380(14) . ?
N2C C10C 1.399(14) . ?
C1C H1C 0.9500 . ?
C1C C2C 1.368(17) . ?
C2C H2CA 0.9500 . ?
C2C C3C 1.383(15) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.429(15) . ?
C4C C5C 1.422(14) . ?
C5C C7C 1.396(14) . ?
C6C C8C 1.447(14) . ?
C7C C8C 1.410(14) . ?
C7C C9C 1.461(14) . ?
C8C C10C 1.384(15) . ?
C10C C11C 1.407(14) . ?
C11C C12C 1.449(15) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.425(15) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.364(15) . ?
C14C H14C 0.9500 . ?
C16C C17C 1.504(12) . ?
C16C C18C 1.508(12) . ?
C16C C19C 1.503(12) . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C18C H18G 0.9800 . ?
C18C H18H 0.9800 . ?
C18C H18I 0.9800 . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
S1D C1D 1.691(13) . ?
S1D C4D 1.727(13) . ?
S2D C11D 1.729(12) . ?
S2D C14D 1.698(16) . ?
O1D C6D 1.224(14) . ?
O2D C9D 1.242(13) . ?
O3D C15D 1.207(14) . ?
O4D C15D 1.296(14) . ?
O4D C16D 1.481(13) . ?
N1D C5D 1.399(13) . ?
N1D C6D 1.429(14) . ?
N1D C15D 1.438(14) . ?
N2D H2D 0.8800 . ?
N2D C9D 1.381(14) . ?
N2D C10D 1.398(14) . ?
C1D H1D 0.9500 . ?
C1D C2D 1.369(16) . ?
C2D H2DA 0.9500 . ?
C2D C3D 1.383(15) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.428(15) . ?
C4D C5D 1.421(14) . ?
C5D C7D 1.398(14) . ?
C6D C8D 1.447(14) . ?
C7D C8D 1.411(14) . ?
C7D C9D 1.462(14) . ?
C8D C10D 1.384(14) . ?
C10D C11D 1.407(15) . ?
C11D C12D 1.450(15) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.426(15) . ?
C13D H13D 0.9500 . ?
C13D C14D 1.367(16) . ?
C14D H14D 0.9500 . ?
C16D C17D 1.505(12) . ?
C16D C18D 1.507(12) . ?
C16D C19D 1.503(12) . ?
C17D H17J 0.9800 . ?
C17D H17K 0.9800 . ?
C17D H17L 0.9800 . ?
C18D H18J 0.9800 . ?
C18D H18K 0.9800 . ?
C18D H18L 0.9800 . ?
C19D H19J 0.9800 . ?
C19D H19K 0.9800 . ?
C19D H19L 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
C1A S1A C4A 92.7(5) . . ?
C14A S2A C11A 92.0(5) . . ?
C15A O4A C16A 122.0(8) . . ?
C5A N1A C6A 113.4(8) . . ?
C5A N1A C15A 127.5(8) . . ?
C6A N1A C15A 118.5(8) . . ?
C9A N2A H2A 123.6 . . ?
C9A N2A C10A 112.8(8) . . ?
C10A N2A H2A 123.6 . . ?
S1A C1A H1A 123.3 . . ?
C2A C1A S1A 113.3(8) . . ?
C2A C1A H1A 123.3 . . ?
C1A C2A H2AA 124.2 . . ?
C1A C2A C3A 111.5(10) . . ?
C3A C2A H2AA 124.2 . . ?
C2A C3A H3A 122.7 . . ?
C2A C3A C4A 114.5(9) . . ?
C4A C3A H3A 122.7 . . ?
C3A C4A S1A 107.9(7) . . ?
C5A C4A S1A 121.7(8) . . ?
C5A C4A C3A 130.4(9) . . ?
N1A C5A C4A 125.5(9) . . ?
C7A C5A N1A 104.7(8) . . ?
C7A C5A C4A 129.8(9) . . ?
O1A C6A N1A 123.7(9) . . ?
O1A C6A C8A 133.6(10) . . ?
N1A C6A C8A 102.6(8) . . ?
C5A C7A C8A 110.5(8) . . ?
C5A C7A C9A 142.7(9) . . ?
C8A C7A C9A 106.5(8) . . ?
C7A C8A C6A 108.8(8) . . ?
C10A C8A C6A 140.6(9) . . ?
C10A C8A C7A 110.6(8) . . ?
O2A C9A N2A 124.7(9) . . ?
O2A C9A C7A 130.6(9) . . ?
N2A C9A C7A 104.7(8) . . ?
N2A C10A C11A 121.7(9) . . ?
C8A C10A N2A 105.2(8) . . ?
C8A C10A C11A 133.0(9) . . ?
C10A C11A S2A 121.6(8) . . ?
C10A C11A C12A 127.1(8) . . ?
C12A C11A S2A 111.3(7) . . ?
C11A C12A H12A 125.3 . . ?
C13A C12A C11A 109.4(9) . . ?
C13A C12A H12A 125.3 . . ?
C12A C13A H13A 123.0 . . ?
C14A C13A C12A 114.1(10) . . ?
C14A C13A H13A 123.0 . . ?
S2A C14A H14A 123.4 . . ?
C13A C14A S2A 113.1(9) . . ?
C13A C14A H14A 123.4 . . ?
O3A C15A O4A 127.4(10) . . ?
O3A C15A N1A 121.5(10) . . ?
O4A C15A N1A 109.4(9) . . ?
O4A C16A C17A 102.0(8) . . ?
O4A C16A C18A 108.3(9) . . ?
O4A C16A C19A 111.4(9) . . ?
C17A C16A C18A 111.2(9) . . ?
C19A C16A C17A 112.0(9) . . ?
C19A C16A C18A 111.4(9) . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16A C19A H19A 109.5 . . ?
C16A C19A H19B 109.5 . . ?
C16A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C1B S1B C4B 92.7(5) . . ?
C14B S2B C11B 91.9(5) . . ?
C15B O4B C16B 121.5(8) . . ?
C5B N1B C6B 113.3(8) . . ?
C5B N1B C15B 128.6(9) . . ?
C6B N1B C15B 117.9(8) . . ?
C9B N2B H2B 123.5 . . ?
C9B N2B C10B 112.9(8) . . ?
C10B N2B H2B 123.5 . . ?
S1B C1B H1B 123.5 . . ?
C2B C1B S1B 113.0(8) . . ?
C2B C1B H1B 123.5 . . ?
C1B C2B H2BA 123.9 . . ?
C1B C2B C3B 112.2(10) . . ?
C3B C2B H2BA 123.9 . . ?
C2B C3B H3B 123.3 . . ?
C2B C3B C4B 113.5(10) . . ?
C4B C3B H3B 123.3 . . ?
C3B C4B S1B 108.6(7) . . ?
C5B C4B S1B 121.7(8) . . ?
C5B C4B C3B 129.7(9) . . ?
N1B C5B C4B 125.2(9) . . ?
C7B C5B N1B 105.0(8) . . ?
C7B C5B C4B 129.7(9) . . ?
O1B C6B N1B 123.4(9) . . ?
O1B C6B C8B 133.9(10) . . ?
N1B C6B C8B 102.5(8) . . ?
C5B C7B C8B 110.0(8) . . ?
C5B C7B C9B 142.8(9) . . ?
C8B C7B C9B 107.1(8) . . ?
C7B C8B C6B 108.9(8) . . ?
C10B C8B C6B 140.6(9) . . ?
C10B C8B C7B 110.0(8) . . ?
O2B C9B N2B 123.8(9) . . ?
O2B C9B C7B 131.8(9) . . ?
N2B C9B C7B 104.3(8) . . ?
N2B C10B C11B 121.9(9) . . ?
C8B C10B N2B 105.6(9) . . ?
C8B C10B C11B 132.5(9) . . ?
C10B C11B S2B 121.8(8) . . ?
C10B C11B C12B 126.4(9) . . ?
C12B C11B S2B 111.7(7) . . ?
C11B C12B H12B 125.6 . . ?
C13B C12B C11B 108.9(9) . . ?
C13B C12B H12B 125.6 . . ?
C12B C13B H13B 122.9 . . ?
C14B C13B C12B 114.3(11) . . ?
C14B C13B H13B 122.9 . . ?
S2B C14B H14B 123.4 . . ?
C13B C14B S2B 113.3(10) . . ?
C13B C14B H14B 123.4 . . ?
O3B C15B O4B 127.9(11) . . ?
O3B C15B N1B 122.5(10) . . ?
O4B C15B N1B 109.4(9) . . ?
O4B C16B C17B 100.1(8) . . ?
O4B C16B C19B 108.6(10) . . ?
O4B C16B C18B 111.5(10) . . ?
C17B C16B C19B 112.0(10) . . ?
C18B C16B C17B 111.5(10) . . ?
C18B C16B C19B 112.5(10) . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C19B H19D 109.5 . . ?
C16B C19B H19E 109.5 . . ?
C16B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C1C S1C C4C 92.8(9) . . ?
C14C S2C C11C 92.0(9) . . ?
C15C O4C C16C 122(2) . . ?
C5C N1C C6C 113.3(11) . . ?
C5C N1C C15C 128.4(16) . . ?
C6C N1C C15C 118.3(15) . . ?
C9C N2C H2C 123.5 . . ?
C9C N2C C10C 112.9(12) . . ?
C10C N2C H2C 123.5 . . ?
S1C C1C H1C 123.5 . . ?
C2C C1C S1C 113.0(12) . . ?
C2C C1C H1C 123.5 . . ?
C1C C2C H2CA 124.0 . . ?
C1C C2C C3C 112.0(14) . . ?
C3C C2C H2CA 124.0 . . ?
C2C C3C H3C 123.0 . . ?
C2C C3C C4C 114.0(13) . . ?
C4C C3C H3C 123.0 . . ?
C3C C4C S1C 108.2(10) . . ?
C5C C4C S1C 122.2(15) . . ?
C5C C4C C3C 129.6(16) . . ?
N1C C5C C4C 125.0(15) . . ?
C7C C5C N1C 104.9(11) . . ?
C7C C5C C4C 130.0(16) . . ?
O1C C6C N1C 123.7(18) . . ?
O1C C6C C8C 133.8(19) . . ?
N1C C6C C8C 102.5(11) . . ?
C5C C7C C8C 110.2(12) . . ?
C5C C7C C9C 143.1(14) . . ?
C8C C7C C9C 106.7(11) . . ?
C7C C8C C6C 109.0(11) . . ?
C10C C8C C6C 140.5(14) . . ?
C10C C8C C7C 110.5(12) . . ?
O2C C9C N2C 124.1(18) . . ?
O2C C9C C7C 131.4(19) . . ?
N2C C9C C7C 104.5(11) . . ?
N2C C10C C11C 122.6(15) . . ?
C8C C10C N2C 105.3(12) . . ?
C8C C10C C11C 132.1(16) . . ?
C10C C11C S2C 121.2(14) . . ?
C10C C11C C12C 127.5(16) . . ?
C12C C11C S2C 111.3(10) . . ?
C11C C12C H12C 125.4 . . ?
C13C C12C C11C 109.3(13) . . ?
C13C C12C H12C 125.4 . . ?
C12C C13C H13C 122.9 . . ?
C14C C13C C12C 114.1(14) . . ?
C14C C13C H13C 122.9 . . ?
S2C C14C H14C 123.4 . . ?
C13C C14C S2C 113.2(13) . . ?
C13C C14C H14C 123.4 . . ?
O3C C15C O4C 127(2) . . ?
O3C C15C N1C 121(2) . . ?
O4C C15C N1C 109.2(17) . . ?
O4C C16C C17C 101.4(15) . . ?
O4C C16C C18C 108.7(16) . . ?
O4C C16C C19C 111.2(17) . . ?
C17C C16C C18C 111.6(14) . . ?
C19C C16C C17C 111.9(13) . . ?
C19C C16C C18C 111.6(13) . . ?
C16C C17C H17G 109.5 . . ?
C16C C17C H17H 109.5 . . ?
C16C C17C H17I 109.5 . . ?
H17G C17C H17H 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C16C C18C H18G 109.5 . . ?
C16C C18C H18H 109.5 . . ?
C16C C18C H18I 109.5 . . ?
H18G C18C H18H 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C16C C19C H19G 109.5 . . ?
C16C C19C H19H 109.5 . . ?
C16C C19C H19I 109.5 . . ?
H19G C19C H19H 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C1D S1D C4D 92.8(9) . . ?
C14D S2D C11D 91.8(9) . . ?
C15D O4D C16D 122.4(18) . . ?
C5D N1D C6D 113.3(11) . . ?
C5D N1D C15D 127.9(16) . . ?
C6D N1D C15D 118.8(15) . . ?
C9D N2D H2D 123.6 . . ?
C9D N2D C10D 112.9(12) . . ?
C10D N2D H2D 123.6 . . ?
S1D C1D H1D 123.6 . . ?
C2D C1D S1D 112.7(12) . . ?
C2D C1D H1D 123.6 . . ?
C1D C2D H2DA 124.0 . . ?
C1D C2D C3D 112.0(14) . . ?
C3D C2D H2DA 124.0 . . ?
C2D C3D H3D 123.0 . . ?
C2D C3D C4D 114.0(13) . . ?
C4D C3D H3D 123.0 . . ?
C3D C4D S1D 107.9(10) . . ?
C5D C4D S1D 121.7(14) . . ?
C5D C4D C3D 130.4(16) . . ?
N1D C5D C4D 125.3(15) . . ?
C7D C5D N1D 104.9(11) . . ?
C7D C5D C4D 129.7(14) . . ?
O1D C6D N1D 123.6(18) . . ?
O1D C6D C8D 133.5(19) . . ?
N1D C6D C8D 102.3(12) . . ?
C5D C7D C8D 109.9(12) . . ?
C5D C7D C9D 142.0(19) . . ?
C8D C7D C9D 106.5(12) . . ?
C7D C8D C6D 108.8(12) . . ?
C10D C8D C6D 140.6(13) . . ?
C10D C8D C7D 110.5(12) . . ?
O2D C9D N2D 123.9(18) . . ?
O2D C9D C7D 131.3(18) . . ?
N2D C9D C7D 104.5(11) . . ?
N2D C10D C11D 122.8(14) . . ?
C8D C10D N2D 105.3(12) . . ?
C8D C10D C11D 131.9(15) . . ?
C10D C11D S2D 120.9(14) . . ?
C10D C11D C12D 127.6(15) . . ?
C12D C11D S2D 111.1(11) . . ?
C11D C12D H12D 125.5 . . ?
C13D C12D C11D 109.0(13) . . ?
C13D C12D H12D 125.5 . . ?
C12D C13D H13D 123.3 . . ?
C14D C13D C12D 113.3(15) . . ?
C14D C13D H13D 123.3 . . ?
S2D C14D H14D 123.9 . . ?
C13D C14D S2D 112.1(17) . . ?
C13D C14D H14D 124.0 . . ?
O3D C15D O4D 128.0(19) . . ?
O3D C15D N1D 122.1(19) . . ?
O4D C15D N1D 109.5(15) . . ?
O4D C16D C17D 101.4(14) . . ?
O4D C16D C18D 108.8(16) . . ?
O4D C16D C19D 110.8(16) . . ?
C17D C16D C18D 111.6(13) . . ?
C19D C16D C17D 111.7(13) . . ?
C19D C16D C18D 112.0(13) . . ?
C16D C17D H17J 109.5 . . ?
C16D C17D H17K 109.5 . . ?
C16D C17D H17L 109.5 . . ?
H17J C17D H17K 109.5 . . ?
H17J C17D H17L 109.5 . . ?
H17K C17D H17L 109.5 . . ?
C16D C18D H18J 109.5 . . ?
C16D C18D H18K 109.5 . . ?
C16D C18D H18L 109.5 . . ?
H18J C18D H18K 109.5 . . ?
H18J C18D H18L 109.5 . . ?
H18K C18D H18L 109.5 . . ?
C16D C19D H19J 109.5 . . ?
C16D C19D H19K 109.5 . . ?
C16D C19D H19L 109.5 . . ?
H19J C19D H19K 109.5 . . ?
H19J C19D H19L 109.5 . . ?
H19K C19D H19L 109.5 . . ?

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
N2A H2A O2B 0.88 2.00 2.803(13) 150.2 3
N2B H2B O2A 0.88 1.99 2.823(12) 156.4 3_554

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
S1A C1A C2A C3A -2.4(17) . . . . ?
S1A C4A C5A N1A -168.5(11) . . . . ?
S1A C4A C5A C7A 13(2) . . . . ?
S2A C11A C12A C13A 2.6(13) . . . . ?
O1A C6A C8A C7A 174.8(14) . . . . ?
O1A C6A C8A C10A -5(3) . . . . ?
N1A C5A C7A C8A -0.1(15) . . . . ?
N1A C5A C7A C9A -172.6(17) . . . . ?
N1A C6A C8A C7A -0.2(13) . . . . ?
N1A C6A C8A C10A 179.6(16) . . . . ?
N2A C10A C11A S2A 174.5(10) . . . . ?
N2A C10A C11A C12A -5(2) . . . . ?
C1A S1A C4A C3A -0.6(11) . . . . ?
C1A S1A C4A C5A 179.9(12) . . . . ?
C1A C2A C3A C4A 1.9(18) . . . . ?
C2A C3A C4A S1A -0.6(15) . . . . ?
C2A C3A C4A C5A 178.8(14) . . . . ?
C3A C4A C5A N1A 12(2) . . . . ?
C3A C4A C5A C7A -166.0(14) . . . . ?
C4A S1A C1A C2A 1.8(13) . . . . ?
C4A C5A C7A C8A 178.4(13) . . . . ?
C4A C5A C7A C9A 6(3) . . . . ?
C5A N1A C6A O1A -175.4(12) . . . . ?
C5A N1A C6A C8A 0.2(14) . . . . ?
C5A N1A C15A O3A 41(2) . . . . ?
C5A N1A C15A O4A -125.2(13) . . . . ?
C5A C7A C8A C6A 0.2(15) . . . . ?
C5A C7A C8A C10A -179.7(12) . . . . ?
C5A C7A C9A O2A -2(3) . . . . ?
C5A C7A C9A N2A 176.7(17) . . . . ?
C6A N1A C5A C4A -178.6(12) . . . . ?
C6A N1A C5A C7A -0.1(15) . . . . ?
C6A N1A C15A O3A -128.9(14) . . . . ?
C6A N1A C15A O4A 64.8(15) . . . . ?
C6A C8A C10A N2A -176.8(15) . . . . ?
C6A C8A C10A C11A 1(3) . . . . ?
C7A C8A C10A N2A 3.0(15) . . . . ?
C7A C8A C10A C11A -179.0(14) . . . . ?
C8A C7A C9A O2A -175.1(14) . . . . ?
C8A C7A C9A N2A 4.0(14) . . . . ?
C8A C10A C11A S2A -3(2) . . . . ?
C8A C10A C11A C12A 177.2(14) . . . . ?
C9A N2A C10A C8A -0.3(15) . . . . ?
C9A N2A C10A C11A -178.6(12) . . . . ?
C9A C7A C8A C6A 175.4(11) . . . . ?
C9A C7A C8A C10A -4.4(15) . . . . ?
C10A N2A C9A O2A 176.8(12) . . . . ?
C10A N2A C9A C7A -2.3(14) . . . . ?
C10A C11A C12A C13A -177.8(12) . . . . ?
C11A S2A C14A C13A -1.8(11) . . . . ?
C11A C12A C13A C14A -4.0(16) . . . . ?
C12A C13A C14A S2A 3.7(16) . . . . ?
C14A S2A C11A C10A 179.8(11) . . . . ?
C14A S2A C11A C12A -0.5(10) . . . . ?
C15A O4A C16A C17A 164.8(10) . . . . ?
C15A O4A C16A C18A -77.8(13) . . . . ?
C15A O4A C16A C19A 45.1(13) . . . . ?
C15A N1A C5A C4A 11(2) . . . . ?
C15A N1A C5A C7A -170.5(12) . . . . ?
C15A N1A C6A O1A -4.0(18) . . . . ?
C15A N1A C6A C8A 171.6(10) . . . . ?
C16A O4A C15A O3A 14(2) . . . . ?
C16A O4A C15A N1A 179.6(9) . . . . ?
S1B C1B C2B C3B -2(2) . . . . ?
S1B C4B C5B N1B -167.5(11) . . . . ?
S1B C4B C5B C7B 15(2) . . . . ?
S2B C11B C12B C13B -1.9(14) . . . . ?
O1B C6B C8B C7B 178.4(14) . . . . ?
O1B C6B C8B C10B -11(3) . . . . ?
N1B C5B C7B C8B 2.8(15) . . . . ?
N1B C5B C7B C9B -178.4(17) . . . . ?
N1B C6B C8B C7B 4.3(13) . . . . ?
N1B C6B C8B C10B 175.3(17) . . . . ?
N2B C10B C11B S2B 174.5(11) . . . . ?
N2B C10B C11B C12B -8(2) . . . . ?
C1B S1B C4B C3B 0.7(12) . . . . ?
C1B S1B C4B C5B 179.3(13) . . . . ?
C1B C2B C3B C4B 3(2) . . . . ?
C2B C3B C4B S1B -2.1(17) . . . . ?
C2B C3B C4B C5B 179.5(16) . . . . ?
C3B C4B C5B N1B 11(3) . . . . ?
C3B C4B C5B C7B -166.5(15) . . . . ?
C4B S1B C1B C2B 0.7(14) . . . . ?
C4B C5B C7B C8B -179.6(14) . . . . ?
C4B C5B C7B C9B -1(3) . . . . ?
C5B N1B C6B O1B -177.6(13) . . . . ?
C5B N1B C6B C8B -2.8(14) . . . . ?
C5B N1B C15B O3B 64(2) . . . . ?
C5B N1B C15B O4B -110.6(15) . . . . ?
C5B C7B C8B C6B -4.6(15) . . . . ?
C5B C7B C8B C10B -178.5(12) . . . . ?
C5B C7B C9B O2B 3(3) . . . . ?
C5B C7B C9B N2B 179.5(18) . . . . ?
C6B N1B C5B C4B -177.7(13) . . . . ?
C6B N1B C5B C7B 0.1(15) . . . . ?
C6B N1B C15B O3B -110.9(16) . . . . ?
C6B N1B C15B O4B 74.8(15) . . . . ?
C6B C8B C10B N2B -172.7(16) . . . . ?
C6B C8B C10B C11B 9(3) . . . . ?
C7B C8B C10B N2B -1.8(15) . . . . ?
C7B C8B C10B C11B 179.6(15) . . . . ?
C8B C7B C9B O2B -177.8(14) . . . . ?
C8B C7B C9B N2B -1.7(14) . . . . ?
C8B C10B C11B S2B -7(2) . . . . ?
C8B C10B C11B C12B 170.4(14) . . . . ?
C9B N2B C10B C8B 0.7(16) . . . . ?
C9B N2B C10B C11B 179.4(13) . . . . ?
C9B C7B C8B C6B 176.1(10) . . . . ?
C9B C7B C8B C10B 2.2(15) . . . . ?
C10B N2B C9B O2B 177.1(12) . . . . ?
C10B N2B C9B C7B 0.6(15) . . . . ?
C10B C11B C12B C13B -179.6(13) . . . . ?
C11B S2B C14B C13B 0.9(13) . . . . ?
C11B C12B C13B C14B 2.6(17) . . . . ?
C12B C13B C14B S2B -2.3(17) . . . . ?
C14B S2B C11B C10B 178.4(12) . . . . ?
C14B S2B C11B C12B 0.6(11) . . . . ?
C15B O4B C16B C17B 173.3(12) . . . . ?
C15B O4B C16B C19B -69.2(15) . . . . ?
C15B O4B C16B C18B 55.3(15) . . . . ?
C15B N1B C5B C4B 8(2) . . . . ?
C15B N1B C5B C7B -174.7(12) . . . . ?
C15B N1B C6B O1B -2.2(18) . . . . ?
C15B N1B C6B C8B 172.7(10) . . . . ?
C16B O4B C15B O3B 11(2) . . . . ?
C16B O4B C15B N1B -175.4(9) . . . . ?
S1C C1C C2C C3C 0(3) . . . . ?
S1C C4C C5C N1C -170(5) . . . . ?
S1C C4C C5C C7C 10(5) . . . . ?
S2C C11C C12C C13C -2(5) . . . . ?
O1C C6C C8C C7C 179.9(13) . . . . ?
O1C C6C C8C C10C 0(3) . . . . ?
N1C C5C C7C C8C -0.1(14) . . . . ?
N1C C5C C7C C9C -179.9(17) . . . . ?
N1C C6C C8C C7C 0.0(13) . . . . ?
N1C C6C C8C C10C 180.0(16) . . . . ?
N2C C10C C11C S2C -171(4) . . . . ?
N2C C10C C11C C12C 8(4) . . . . ?
C1C S1C C4C C3C -1(4) . . . . ?
C1C S1C C4C C5C -179(4) . . . . ?
C1C C2C C3C C4C -1(5) . . . . ?
C2C C3C C4C S1C 1(5) . . . . ?
C2C C3C C4C C5C 179(4) . . . . ?
C3C C4C C5C N1C 12(7) . . . . ?
C3C C4C C5C C7C -168(7) . . . . ?
C4C S1C C1C C2C 0.3(16) . . . . ?
C4C C5C C7C C8C -180.0(13) . . . . ?
C4C C5C C7C C9C 0(3) . . . . ?
C5C N1C C6C O1C -179.9(10) . . . . ?
C5C N1C C6C C8C -0.1(12) . . . . ?
C5C N1C C15C O3C 127(9) . . . . ?
C5C N1C C15C O4C -70(7) . . . . ?
C5C C7C C8C C6C 0.0(15) . . . . ?
C5C C7C C8C C10C -179.9(11) . . . . ?
C5C C7C C9C O2C 0(3) . . . . ?
C5C C7C C9C N2C 179.8(18) . . . . ?
C6C N1C C5C C4C -180.0(11) . . . . ?
C6C N1C C5C C7C 0.1(12) . . . . ?
C6C N1C C15C O3C -53(9) . . . . ?
C6C N1C C15C O4C 110(7) . . . . ?
C6C C8C C10C N2C -179.9(16) . . . . ?
C6C C8C C10C C11C 0(3) . . . . ?
C7C C8C C10C N2C 0.1(15) . . . . ?
C7C C8C C10C C11C 180.0(14) . . . . ?
C8C C7C C9C O2C -180.0(12) . . . . ?
C8C C7C C9C N2C 0.0(14) . . . . ?
C8C C10C C11C S2C 9(4) . . . . ?
C8C C10C C11C C12C -171(5) . . . . ?
C9C N2C C10C C8C -0.1(16) . . . . ?
C9C N2C C10C C11C 180.0(12) . . . . ?
C9C C7C C8C C6C 179.9(11) . . . . ?
C9C C7C C8C C10C -0.1(15) . . . . ?
C10C N2C C9C O2C -180.0(11) . . . . ?
C10C N2C C9C C7C 0.0(15) . . . . ?
C10C C11C C12C C13C 179(3) . . . . ?
C11C S2C C14C C13C 0(5) . . . . ?
C11C C12C C13C C14C 1(7) . . . . ?
C12C C13C C14C S2C -1(7) . . . . ?
C14C S2C C11C C10C -180(2) . . . . ?
C14C S2C C11C C12C 1(3) . . . . ?
C15C O4C C16C C17C 51(11) . . . . ?
C15C O4C C16C C18C 169(11) . . . . ?
C15C O4C C16C C19C -68(11) . . . . ?
C15C N1C C5C C4C 0.0(17) . . . . ?
C15C N1C C5C C7C -180.0(9) . . . . ?
C15C N1C C6C O1C 0.1(15) . . . . ?
C15C N1C C6C C8C 180.0(9) . . . . ?
C16C O4C C15C O3C -3(14) . . . . ?
C16C O4C C15C N1C -164(7) . . . . ?
S1D C1D C2D C3D -4(10) . . . . ?
S1D C4D C5D N1D 161(6) . . . . ?
S1D C4D C5D C7D -16(10) . . . . ?
S2D C11D C12D C13D 3(8) . . . . ?
O1D C6D C8D C7D -179(8) . . . . ?
O1D C6D C8D C10D 5(17) . . . . ?
N1D C5D C7D C8D -4(7) . . . . ?
N1D C5D C7D C9D -166(8) . . . . ?
N1D C6D C8D C7D -9(7) . . . . ?
N1D C6D C8D C10D 176(11) . . . . ?
N2D C10D C11D S2D -171(7) . . . . ?
N2D C10D C11D C12D 1(14) . . . . ?
C1D S1D C4D C3D -6(6) . . . . ?
C1D S1D C4D C5D 173(6) . . . . ?
C1D C2D C3D C4D 0(11) . . . . ?
C2D C3D C4D S1D 5(9) . . . . ?
C2D C3D C4D C5D -175(8) . . . . ?
C3D C4D C5D N1D -20(12) . . . . ?
C3D C4D C5D C7D 164(8) . . . . ?
C4D S1D C1D C2D 6(7) . . . . ?
C4D C5D C7D C8D 173(7) . . . . ?
C4D C5D C7D C9D 11(14) . . . . ?
C5D N1D C6D O1D 178(7) . . . . ?
C5D N1D C6D C8D 7(7) . . . . ?
C5D N1D C15D O3D -62(8) . . . . ?
C5D N1D C15D O4D 125(6) . . . . ?
C5D C7D C8D C6D 8(8) . . . . ?
C5D C7D C8D C10D -175(7) . . . . ?
C5D C7D C9D O2D -18(15) . . . . ?
C5D C7D C9D N2D 168(8) . . . . ?
C6D N1D C5D C4D -179(6) . . . . ?
C6D N1D C5D C7D -2(7) . . . . ?
C6D N1D C15D O3D 119(7) . . . . ?
C6D N1D C15D O4D -55(6) . . . . ?
C6D C8D C10D N2D 179(9) . . . . ?
C6D C8D C10D C11D -3(20) . . . . ?
C7D C8D C10D N2D 4(10) . . . . ?
C7D C8D C10D C11D -179(9) . . . . ?
C8D C7D C9D O2D 179(8) . . . . ?
C8D C7D C9D N2D 6(7) . . . . ?
C8D C10D C11D S2D 11(15) . . . . ?
C8D C10D C11D C12D -176(9) . . . . ?
C9D N2D C10D C8D 0(10) . . . . ?
C9D N2D C10D C11D -178(8) . . . . ?
C9D C7D C8D C6D 177(6) . . . . ?
C9D C7D C8D C10D -6(9) . . . . ?
C10D N2D C9D O2D -178(8) . . . . ?
C10D N2D C9D C7D -4(9) . . . . ?
C10D C11D C12D C13D -170(9) . . . . ?
C11D S2D C14D C13D -14(7) . . . . ?
C11D C12D C13D C14D -13(9) . . . . ?
C12D C13D C14D S2D 19(9) . . . . ?
C14D S2D C11D C10D 180(8) . . . . ?
C14D S2D C11D C12D 6(7) . . . . ?
C15D O4D C16D C17D -180(5) . . . . ?
C15D O4D C16D C18D -62(6) . . . . ?
C15D O4D C16D C19D 61(6) . . . . ?
C15D N1D C5D C4D 1(10) . . . . ?
C15D N1D C5D C7D 178(5) . . . . ?
C15D N1D C6D O1D -2(9) . . . . ?
C15D N1D C6D C8D -174(5) . . . . ?
C16D O4D C15D O3D 15(9) . . . . ?
C16D O4D C15D N1D -172(4) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -2 0 0.1512 -0.9968 -1.9991 0.0050 -0.4940 0.1097 0.0702
-1 0 0 0.0114 -0.9989 -0.0003 0.0036 0.0026 0.0970 0.0012
1 0 0 0.0114 0.9989 0.0003 -0.0036 -0.0026 -0.0970 -0.0012
0 0 -1 0.0232 -0.0004 -0.0002 -0.9991 -0.0058 0.0007 -0.0412
1 2 0 0.1641 0.9968 1.9991 -0.0050 0.4940 -0.1097 -0.0702
0 0 1 0.0103 0.0004 0.0002 0.9991 0.0058 -0.0007 0.0412

_olex2_date_sample_data_collection 2015-02-27
_olex2_date_sample_submission    2015-02-04
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(9)
2 0.45(9)

####################################################################### 
# 
# 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_2D
_database_code_depnum_ccdc_archive 'CCDC 1508457'
_audit_update_record             
;
2016-10-05 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OFFPLF
_nottingham_internal_coll_number 14356
_nottingham_internal_coll_client FFP/DBA
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '8.0000, 32.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pczfp
_nottingham_internal_coll_date   27/01/2015
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 28/01/2015
_nottingham_internal_process_user pczfp
_nottingham_internal_solution_date 28/01/2015
_nottingham_internal_solution_user pczfp
_nottingham_internal_refinement_date 28/01/2015
_nottingham_internal_refinement_user pczfp
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date 16/08/2016
_nottingham_internal_self_validation_user pczfp/pczwl
_nottingham_internal_validation_date 4/10/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 4/10/2016
_refine_special_details          
;
The thiophene ring containing S2 is disordered over two orientations. 
The occupancies of the two components were refined competitively, converging 
at a ratio of 0.91:0.09. Chemically equivalent bonds of the disordered atoms 
were restrained to be approximately equal. Minor component atom S2AA was 
refined isotropically, and enhanced rigid bond and similarity restraints were 
applied to the thiophene ring.
;
_audit_creation_date             2016-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H19 Br N2 O2 S2)'
_chemical_formula_sum            'C40 H38 Br2 N4 O4 S4'
_chemical_formula_weight         926.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H38 Br2 N4 O4 S4'
_chemical_oxdiff_usercomment     
'OFFPLF # 14356 GVA-470 Fomblin film on a micromount fpr FFP/DBA'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.18976(10)
_cell_length_b                   14.54422(15)
_cell_length_c                   26.2201(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.5359(11)
_cell_angle_gamma                90
_cell_volume                     3832.17(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34173
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.1180
_cell_measurement_theta_min      3.0350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.116
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.4188
_exptl_crystal_size_mid          0.0628
_exptl_crystal_size_min          0.0367
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64282
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.121
_diffrn_reflns_theta_min         3.418
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.3271
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -9.00   80.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573  -99.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00    2.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573  -38.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00   63.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573  -38.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   38.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00   98.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   91.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  -30.0000 54

#__ type_ start__ end____ width___ exp.time_
  7 omega   41.00   95.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega   63.00   90.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   64.00  101.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega   55.00   82.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   63.00   90.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   82.00  153.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00  121.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 14 omega   22.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   38.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
 15 omega   18.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   57.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
 16 omega   18.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   57.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 17 omega   82.00  174.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
 18 omega   74.00  176.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 19 omega   82.00  174.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
 20 omega   74.00  176.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 21 omega   25.00  109.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 22 omega   82.00  174.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
 23 omega   13.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   77.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
 24 omega   13.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   77.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
 25 omega    2.00   97.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573 -125.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 26 omega   74.00  176.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
 27 omega   27.00  111.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -99.0000  114.0000 84

#__ type_ start__ end____ width___ exp.time_
 28 omega   74.00  176.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
 29 omega   25.00  109.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 30 omega   74.00  176.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
 31 omega   78.00  173.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 32 omega  -50.00  -15.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
 33 omega   13.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   77.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
 34 omega   13.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   77.0000  -60.0000 101
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_UB_11      0.0334879000
_diffrn_orient_matrix_UB_12      -0.0980912000
_diffrn_orient_matrix_UB_13      -0.0159149000
_diffrn_orient_matrix_UB_21      0.1494445000
_diffrn_orient_matrix_UB_22      0.0206509000
_diffrn_orient_matrix_UB_23      0.0159449000
_diffrn_orient_matrix_UB_31      -0.0060418000
_diffrn_orient_matrix_UB_32      -0.0341481000
_diffrn_orient_matrix_UB_33      0.0551883000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7222
_reflns_number_total             7735
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7735
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+2.1038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0981
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 N2B-H2B = N2A-H2A
 0.84 with sigma of 0.02
 S2AA-C11A \\sim S2A-C11A
 with sigma of 0.02
 C12A-C11A \\sim C11A-C12C
 with sigma of 0.02
 C13A-C12A \\sim C14A-C12C
 with sigma of 0.02
 S2AA-C13A \\sim S2A-C14A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S2A \\sim S2AA \\sim C11A \\sim C12A \\sim C12C \\sim C13A \\sim C14A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 S2A, S2AA, C11A, C12A, C12C, C13A, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S2AA)=Sof(C12C)=Sof(H12C)=Sof(H13B)=Sof(H14B)=1-FVAR(1)
 Sof(S2A)=Sof(C12A)=Sof(H12A)=Sof(H13A)=Sof(H14A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C15A(H15A,H15B), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,H18B), C19A(H19A,
 H19B), C20A(H20A,H20B), C15B(H15C,H15D), C16B(H16C,H16D), C17B(H17C,H17D),
 C18B(H18C,H18D), C19B(H19C,H19D), C20B(H20C,H20D)
6.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2AA), C3A(H3A), C12A(H12A), C12C(H12C), C13A(H13A), C13A(H13B),
  C14A(H14A), C14A(H14B), C1B(H1B), C2B(H2BA), C3B(H3B), C12B(H12B), C13B(H13C),
  C14B(H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 0.02917(2) 0.25561(2) 0.27553(2) 0.03866(9) Uani 1 1 d . . . . .
S1A S 0.19030(6) 0.87731(4) 0.33374(2) 0.04087(14) Uani 1 1 d . . . . .
S2A S 0.82705(7) 0.64485(4) 0.52385(3) 0.0300(2) Uani 0.915(3) 1 d D U P A 1
S2AA S 0.9437(12) 0.8135(8) 0.5642(5) 0.026(3) Uiso 0.085(3) 1 d D U P A 2
O1A O 0.55329(15) 0.62998(10) 0.44230(6) 0.0331(3) Uani 1 1 d . . . . .
O2A O 0.59768(14) 1.03491(9) 0.45819(6) 0.0315(3) Uani 1 1 d . . . . .
N1A N 0.42217(17) 0.75185(11) 0.40516(7) 0.0285(4) Uani 1 1 d . . . . .
N2A N 0.72172(17) 0.91174(11) 0.49620(7) 0.0272(3) Uani 1 1 d D . . . .
H2A H 0.779(2) 0.9413(17) 0.5149(9) 0.033 Uiso 1 1 d DR . . . .
C1A C 0.1427(2) 0.98855(19) 0.32247(10) 0.0434(6) Uani 1 1 d . . . . .
H1A H 0.0650 1.0065 0.2994 0.052 Uiso 1 1 calc R . . . .
C2A C 0.2285(2) 1.04913(18) 0.35027(9) 0.0400(5) Uani 1 1 d . . . . .
H2AA H 0.2170 1.1139 0.3486 0.048 Uiso 1 1 calc R . . . .
C3A C 0.3364(2) 1.00534(15) 0.38185(8) 0.0302(4) Uani 1 1 d . . . . .
H3A H 0.4056 1.0372 0.4035 0.036 Uiso 1 1 calc R . . . .
C4A C 0.3293(2) 0.90918(15) 0.37748(8) 0.0299(4) Uani 1 1 d . . . . .
C5A C 0.42561(19) 0.84753(14) 0.40634(8) 0.0274(4) Uani 1 1 d . . . . .
C6A C 0.5337(2) 0.71305(14) 0.43782(8) 0.0273(4) Uani 1 1 d . . . . .
C7A C 0.53929(19) 0.87230(13) 0.44044(8) 0.0269(4) Uani 1 1 d . . . . .
C8A C 0.60750(19) 0.79158(13) 0.46042(8) 0.0265(4) Uani 1 1 d . . . . .
C9A C 0.61437(19) 0.95081(13) 0.46334(8) 0.0272(4) Uani 1 1 d . . . . .
C10A C 0.7197(2) 0.81665(13) 0.49503(8) 0.0261(4) Uani 1 1 d . . . . .
C11A C 0.8220(2) 0.76359(13) 0.52606(8) 0.0265(4) Uani 1 1 d D U . . .
C12A C 0.9312(5) 0.7972(3) 0.56082(19) 0.0285(10) Uani 0.915(3) 1 d D U P A 1
H12A H 0.9465 0.8606 0.5685 0.034 Uiso 0.915(3) 1 calc R . P A 1
C12C C 0.848(3) 0.6657(13) 0.5294(13) 0.025(5) Uani 0.085(3) 1 d D U P A 2
H12C H 0.7929 0.6213 0.5099 0.030 Uiso 0.085(3) 1 calc R . P A 2
C13A C 1.0156(2) 0.72566(16) 0.58309(9) 0.0354(5) Uani 1 1 d D U . . .
H13A H 1.0952 0.7355 0.6070 0.042 Uiso 0.915(3) 1 calc R . P A 1
H13B H 1.0955 0.7298 0.6075 0.042 Uiso 0.085(3) 1 calc R . P A 2
C14A C 0.9703(2) 0.64159(15) 0.56657(10) 0.0371(5) Uani 1 1 d D U . . .
H14A H 1.0149 0.5861 0.5779 0.045 Uiso 0.915(3) 1 calc R . P A 1
H14B H 1.0068 0.5827 0.5761 0.045 Uiso 0.085(3) 1 calc R . P A 2
C15A C 0.3211(2) 0.68995(14) 0.37752(8) 0.0306(4) Uani 1 1 d . . . . .
H15A H 0.2330 0.7203 0.3739 0.037 Uiso 1 1 calc R . . . .
H15B H 0.3172 0.6335 0.3983 0.037 Uiso 1 1 calc R . . . .
C16A C 0.3485(2) 0.66333(16) 0.32408(9) 0.0337(4) Uani 1 1 d . . . . .
H16A H 0.4378 0.6348 0.3275 0.040 Uiso 1 1 calc R . . . .
H16B H 0.3486 0.7194 0.3027 0.040 Uiso 1 1 calc R . . . .
C17A C 0.2439(2) 0.59569(15) 0.29686(8) 0.0334(4) Uani 1 1 d . . . . .
H17A H 0.1542 0.6211 0.2979 0.040 Uiso 1 1 calc R . . . .
H17B H 0.2544 0.5906 0.2601 0.040 Uiso 1 1 calc R . . . .
C18A C 0.2526(2) 0.49979(15) 0.32066(9) 0.0333(4) Uani 1 1 d . . . . .
H18A H 0.2374 0.5040 0.3569 0.040 Uiso 1 1 calc R . . . .
H18B H 0.3431 0.4748 0.3210 0.040 Uiso 1 1 calc R . . . .
C19A C 0.1499(2) 0.43378(14) 0.29061(9) 0.0316(4) Uani 1 1 d . . . . .
H19A H 0.0591 0.4556 0.2930 0.038 Uiso 1 1 calc R . . . .
H19B H 0.1597 0.4337 0.2537 0.038 Uiso 1 1 calc R . . . .
C20A C 0.1674(2) 0.33718(15) 0.31159(9) 0.0351(5) Uani 1 1 d . . . . .
H20A H 0.1627 0.3376 0.3490 0.042 Uiso 1 1 calc R . . . .
H20B H 0.2561 0.3138 0.3073 0.042 Uiso 1 1 calc R . . . .
Br1B Br 0.49494(2) 0.18704(2) 0.29711(2) 0.03814(8) Uani 1 1 d . . . . .
S1B S 0.68249(5) 0.81672(4) 0.32341(2) 0.03544(13) Uani 1 1 d . . . . .
S2B S 1.30799(5) 0.58330(3) 0.51926(2) 0.03157(12) Uani 1 1 d . . . . .
O1B O 1.04197(16) 0.56835(10) 0.43396(7) 0.0373(4) Uani 1 1 d . . . . .
O2B O 1.07822(14) 0.97265(9) 0.45302(6) 0.0303(3) Uani 1 1 d . . . . .
N1B N 0.90739(17) 0.68939(11) 0.39822(7) 0.0282(4) Uani 1 1 d . . . . .
N2B N 1.20429(16) 0.84984(11) 0.49054(7) 0.0262(3) Uani 1 1 d D . . . .
H2B H 1.263(2) 0.8816(16) 0.5070(9) 0.031 Uiso 1 1 d DR . . . .
C1B C 0.6333(2) 0.92875(17) 0.31417(9) 0.0386(5) Uani 1 1 d . . . . .
H1B H 0.5592 0.9479 0.2896 0.046 Uiso 1 1 calc R . . . .
C2B C 0.7128(2) 0.98737(16) 0.34612(9) 0.0369(5) Uani 1 1 d . . . . .
H2BA H 0.7000 1.0521 0.3464 0.044 Uiso 1 1 calc R . . . .
C3B C 0.8159(2) 0.94113(15) 0.37866(9) 0.0315(4) Uani 1 1 d . . . . .
H3B H 0.8808 0.9716 0.4030 0.038 Uiso 1 1 calc R . . . .
C4B C 0.81316(19) 0.84687(14) 0.37151(8) 0.0280(4) Uani 1 1 d . . . . .
C5B C 0.90821(19) 0.78502(14) 0.40058(8) 0.0267(4) Uani 1 1 d . . . . .
C6B C 1.0193(2) 0.65086(14) 0.43106(9) 0.0296(4) Uani 1 1 d . . . . .
C7B C 1.01999(19) 0.81028(13) 0.43557(8) 0.0261(4) Uani 1 1 d . . . . .
C8B C 1.08998(19) 0.72961(13) 0.45527(8) 0.0265(4) Uani 1 1 d . . . . .
C9B C 1.09564(19) 0.88886(13) 0.45815(8) 0.0257(4) Uani 1 1 d . . . . .
C10B C 1.2030(2) 0.75476(13) 0.48891(8) 0.0252(4) Uani 1 1 d . . . . .
C11B C 1.3081(2) 0.70219(13) 0.51854(8) 0.0267(4) Uani 1 1 d . . . . .
C12B C 1.4221(2) 0.73740(13) 0.54930(8) 0.0271(4) Uani 1 1 d . . . . .
H12B H 1.4407 0.8011 0.5540 0.032 Uiso 1 1 calc R . . . .
C13B C 1.5068(2) 0.66604(15) 0.57267(9) 0.0322(4) Uani 1 1 d . . . . .
H13C H 1.5889 0.6768 0.5949 0.039 Uiso 1 1 calc R . . . .
C14B C 1.4576(2) 0.58055(15) 0.55978(9) 0.0337(4) Uani 1 1 d . . . . .
H14C H 1.5017 0.5253 0.5720 0.040 Uiso 1 1 calc R . . . .
C15B C 0.8017(2) 0.62750(14) 0.37372(8) 0.0296(4) Uani 1 1 d . . . . .
H15C H 0.7152 0.6599 0.3703 0.035 Uiso 1 1 calc R . . . .
H15D H 0.7975 0.5735 0.3964 0.035 Uiso 1 1 calc R . . . .
C16B C 0.8224(2) 0.59419(15) 0.32045(9) 0.0335(4) Uani 1 1 d . . . . .
H16C H 0.9117 0.5660 0.3232 0.040 Uiso 1 1 calc R . . . .
H16D H 0.8187 0.6474 0.2967 0.040 Uiso 1 1 calc R . . . .
C17B C 0.7162(2) 0.52349(14) 0.29793(8) 0.0319(4) Uani 1 1 d . . . . .
H17C H 0.6278 0.5462 0.3033 0.038 Uiso 1 1 calc R . . . .
H17D H 0.7150 0.5187 0.2602 0.038 Uiso 1 1 calc R . . . .
C18B C 0.7382(2) 0.42768(14) 0.32176(8) 0.0298(4) Uani 1 1 d . . . . .
H18C H 0.7409 0.4318 0.3596 0.036 Uiso 1 1 calc R . . . .
H18D H 0.8250 0.4035 0.3156 0.036 Uiso 1 1 calc R . . . .
C19B C 0.6273(2) 0.36139(14) 0.29858(8) 0.0303(4) Uani 1 1 d . . . . .
H19C H 0.5411 0.3844 0.3061 0.036 Uiso 1 1 calc R . . . .
H19D H 0.6220 0.3598 0.2605 0.036 Uiso 1 1 calc R . . . .
C20B C 0.6503(2) 0.26535(14) 0.31973(9) 0.0320(4) Uani 1 1 d . . . . .
H20C H 0.6684 0.2677 0.3580 0.038 Uiso 1 1 calc R . . . .
H20D H 0.7291 0.2386 0.3078 0.038 Uiso 1 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
Br1A C20A 1.960(2) . ?
S1A C1A 1.701(3) . ?
S1A C4A 1.731(2) . ?
S2A C11A 1.729(2) . ?
S2A C14A 1.687(3) . ?
S2AA C11A 1.630(11) . ?
S2AA C13A 1.514(12) . ?
O1A C6A 1.227(3) . ?
O2A C9A 1.239(2) . ?
N1A C5A 1.392(3) . ?
N1A C6A 1.422(3) . ?
N1A C15A 1.466(2) . ?
N2A H2A 0.817(17) . ?
N2A C9A 1.396(3) . ?
N2A C10A 1.383(2) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.365(4) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.414(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.404(3) . ?
C4A C5A 1.447(3) . ?
C5A C7A 1.388(3) . ?
C6A C8A 1.440(3) . ?
C7A C8A 1.420(3) . ?
C7A C9A 1.448(3) . ?
C8A C10A 1.385(3) . ?
C10A C11A 1.437(3) . ?
C11A C12A 1.404(5) . ?
C11A C12C 1.448(18) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.413(5) . ?
C12C H12C 0.9500 . ?
C12C C14A 1.490(19) . ?
C13A H13A 0.9500 . ?
C13A H13B 0.9500 . ?
C13A C14A 1.352(3) . ?
C14A H14A 0.9500 . ?
C14A H14B 0.9500 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.524(3) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.537(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.525(3) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.537(3) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.509(3) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
Br1B C20B 1.960(2) . ?
S1B C1B 1.710(3) . ?
S1B C4B 1.732(2) . ?
S2B C11B 1.729(2) . ?
S2B C14B 1.708(2) . ?
O1B C6B 1.222(3) . ?
O2B C9B 1.236(2) . ?
N1B C5B 1.392(2) . ?
N1B C6B 1.425(3) . ?
N1B C15B 1.468(2) . ?
N2B H2B 0.821(17) . ?
N2B C9B 1.399(2) . ?
N2B C10B 1.384(2) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.364(3) . ?
C2B H2BA 0.9500 . ?
C2B C3B 1.410(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.383(3) . ?
C4B C5B 1.443(3) . ?
C5B C7B 1.389(3) . ?
C6B C8B 1.443(3) . ?
C7B C8B 1.425(3) . ?
C7B C9B 1.449(3) . ?
C8B C10B 1.379(3) . ?
C10B C11B 1.435(3) . ?
C11B C12B 1.397(3) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.422(3) . ?
C13B H13C 0.9500 . ?
C13B C14B 1.362(3) . ?
C14B H14C 0.9500 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.526(3) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.538(3) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.528(3) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.532(3) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.507(3) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?

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
C1A S1A C4A 92.24(11) . . ?
C14A S2A C11A 91.89(11) . . ?
C13A S2AA C11A 95.9(6) . . ?
C5A N1A C6A 111.63(16) . . ?
C5A N1A C15A 129.62(18) . . ?
C6A N1A C15A 118.70(17) . . ?
C9A N2A H2A 124.2(19) . . ?
C10A N2A H2A 123.1(19) . . ?
C10A N2A C9A 112.70(16) . . ?
S1A C1A H1A 123.8 . . ?
C2A C1A S1A 112.46(18) . . ?
C2A C1A H1A 123.8 . . ?
C1A C2A H2AA 123.5 . . ?
C1A C2A C3A 112.9(2) . . ?
C3A C2A H2AA 123.5 . . ?
C2A C3A H3A 123.9 . . ?
C4A C3A C2A 112.10(19) . . ?
C4A C3A H3A 123.9 . . ?
C3A C4A S1A 110.26(16) . . ?
C3A C4A C5A 123.58(18) . . ?
C5A C4A S1A 126.16(16) . . ?
N1A C5A C4A 126.53(18) . . ?
C7A C5A N1A 106.80(18) . . ?
C7A C5A C4A 126.67(18) . . ?
O1A C6A N1A 123.35(18) . . ?
O1A C6A C8A 132.5(2) . . ?
N1A C6A C8A 104.12(16) . . ?
C5A C7A C8A 109.16(17) . . ?
C5A C7A C9A 143.00(19) . . ?
C8A C7A C9A 107.84(17) . . ?
C7A C8A C6A 108.28(17) . . ?
C10A C8A C6A 142.78(19) . . ?
C10A C8A C7A 108.93(17) . . ?
O2A C9A N2A 123.25(17) . . ?
O2A C9A C7A 132.80(19) . . ?
N2A C9A C7A 103.95(16) . . ?
N2A C10A C8A 106.58(17) . . ?
N2A C10A C11A 121.17(17) . . ?
C8A C10A C11A 132.25(18) . . ?
C10A C11A S2A 122.71(15) . . ?
C10A C11A S2AA 121.1(4) . . ?
C10A C11A C12C 132.2(9) . . ?
C12A C11A S2A 110.2(2) . . ?
C12A C11A C10A 127.1(2) . . ?
C12C C11A S2AA 106.6(9) . . ?
C11A C12A H12A 124.0 . . ?
C11A C12A C13A 112.0(3) . . ?
C13A C12A H12A 124.0 . . ?
C11A C12C H12C 123.3 . . ?
C11A C12C C14A 113.4(15) . . ?
C14A C12C H12C 123.3 . . ?
S2AA C13A H13B 118.7 . . ?
C12A C13A H13A 123.8 . . ?
C14A C13A S2AA 122.5(5) . . ?
C14A C13A C12A 112.4(3) . . ?
C14A C13A H13A 123.8 . . ?
C14A C13A H13B 118.7 . . ?
S2A C14A H14A 123.2 . . ?
C12C C14A H14B 129.2 . . ?
C13A C14A S2A 113.51(17) . . ?
C13A C14A C12C 101.5(8) . . ?
C13A C14A H14A 123.2 . . ?
C13A C14A H14B 129.2 . . ?
N1A C15A H15A 109.0 . . ?
N1A C15A H15B 109.0 . . ?
N1A C15A C16A 112.92(17) . . ?
H15A C15A H15B 107.8 . . ?
C16A C15A H15A 109.0 . . ?
C16A C15A H15B 109.0 . . ?
C15A C16A H16A 109.3 . . ?
C15A C16A H16B 109.3 . . ?
C15A C16A C17A 111.77(18) . . ?
H16A C16A H16B 107.9 . . ?
C17A C16A H16A 109.3 . . ?
C17A C16A H16B 109.3 . . ?
C16A C17A H17A 108.7 . . ?
C16A C17A H17B 108.7 . . ?
H17A C17A H17B 107.6 . . ?
C18A C17A C16A 114.01(18) . . ?
C18A C17A H17A 108.7 . . ?
C18A C17A H17B 108.7 . . ?
C17A C18A H18A 109.2 . . ?
C17A C18A H18B 109.2 . . ?
C17A C18A C19A 111.92(17) . . ?
H18A C18A H18B 107.9 . . ?
C19A C18A H18A 109.2 . . ?
C19A C18A H18B 109.2 . . ?
C18A C19A H19A 109.3 . . ?
C18A C19A H19B 109.3 . . ?
H19A C19A H19B 108.0 . . ?
C20A C19A C18A 111.45(17) . . ?
C20A C19A H19A 109.3 . . ?
C20A C19A H19B 109.3 . . ?
Br1A C20A H20A 109.5 . . ?
Br1A C20A H20B 109.5 . . ?
C19A C20A Br1A 110.85(14) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 108.1 . . ?
C1B S1B C4B 91.94(10) . . ?
C14B S2B C11B 91.62(10) . . ?
C5B N1B C6B 111.58(16) . . ?
C5B N1B C15B 129.10(18) . . ?
C6B N1B C15B 118.64(16) . . ?
C9B N2B H2B 121.8(18) . . ?
C10B N2B H2B 125.5(18) . . ?
C10B N2B C9B 112.60(16) . . ?
S1B C1B H1B 123.9 . . ?
C2B C1B S1B 112.24(17) . . ?
C2B C1B H1B 123.9 . . ?
C1B C2B H2BA 123.8 . . ?
C1B C2B C3B 112.4(2) . . ?
C3B C2B H2BA 123.8 . . ?
C2B C3B H3B 123.4 . . ?
C4B C3B C2B 113.21(19) . . ?
C4B C3B H3B 123.4 . . ?
C3B C4B S1B 110.22(15) . . ?
C3B C4B C5B 123.31(18) . . ?
C5B C4B S1B 126.47(15) . . ?
N1B C5B C4B 126.91(18) . . ?
C7B C5B N1B 106.97(17) . . ?
C7B C5B C4B 126.10(18) . . ?
O1B C6B N1B 123.21(18) . . ?
O1B C6B C8B 132.6(2) . . ?
N1B C6B C8B 104.18(16) . . ?
C5B C7B C8B 109.16(17) . . ?
C5B C7B C9B 143.25(19) . . ?
C8B C7B C9B 107.52(17) . . ?
C7B C8B C6B 108.11(17) . . ?
C10B C8B C6B 142.66(19) . . ?
C10B C8B C7B 109.17(17) . . ?
O2B C9B N2B 123.44(17) . . ?
O2B C9B C7B 132.56(18) . . ?
N2B C9B C7B 104.00(16) . . ?
N2B C10B C11B 120.90(17) . . ?
C8B C10B N2B 106.70(17) . . ?
C8B C10B C11B 132.39(18) . . ?
C10B C11B S2B 122.48(15) . . ?
C12B C11B S2B 111.23(15) . . ?
C12B C11B C10B 126.28(18) . . ?
C11B C12B H12B 124.2 . . ?
C11B C12B C13B 111.61(18) . . ?
C13B C12B H12B 124.2 . . ?
C12B C13B H13C 123.6 . . ?
C14B C13B C12B 112.79(19) . . ?
C14B C13B H13C 123.6 . . ?
S2B C14B H14C 123.6 . . ?
C13B C14B S2B 112.75(16) . . ?
C13B C14B H14C 123.6 . . ?
N1B C15B H15C 109.0 . . ?
N1B C15B H15D 109.0 . . ?
N1B C15B C16B 113.12(17) . . ?
H15C C15B H15D 107.8 . . ?
C16B C15B H15C 109.0 . . ?
C16B C15B H15D 109.0 . . ?
C15B C16B H16C 109.3 . . ?
C15B C16B H16D 109.3 . . ?
C15B C16B C17B 111.62(17) . . ?
H16C C16B H16D 108.0 . . ?
C17B C16B H16C 109.3 . . ?
C17B C16B H16D 109.3 . . ?
C16B C17B H17C 108.8 . . ?
C16B C17B H17D 108.8 . . ?
H17C C17B H17D 107.7 . . ?
C18B C17B C16B 113.97(17) . . ?
C18B C17B H17C 108.8 . . ?
C18B C17B H17D 108.8 . . ?
C17B C18B H18C 109.4 . . ?
C17B C18B H18D 109.4 . . ?
C17B C18B C19B 111.27(16) . . ?
H18C C18B H18D 108.0 . . ?
C19B C18B H18C 109.4 . . ?
C19B C18B H18D 109.4 . . ?
C18B C19B H19C 109.2 . . ?
C18B C19B H19D 109.2 . . ?
H19C C19B H19D 107.9 . . ?
C20B C19B C18B 112.22(17) . . ?
C20B C19B H19C 109.2 . . ?
C20B C19B H19D 109.2 . . ?
Br1B C20B H20C 109.4 . . ?
Br1B C20B H20D 109.4 . . ?
C19B C20B Br1B 111.04(14) . . ?
C19B C20B H20C 109.4 . . ?
C19B C20B H20D 109.4 . . ?
H20C C20B H20D 108.0 . . ?

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
N2A H2A O2B 0.817(17) 1.999(18) 2.803(2) 168(3) 3_776
N2B H2B O2A 0.821(17) 1.972(17) 2.791(2) 175(3) 3_776

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
S1A C1A C2A C3A -0.1(3) . . . . ?
S1A C4A C5A N1A -1.8(3) . . . . ?
S1A C4A C5A C7A 178.12(18) . . . . ?
S2A C11A C12A C13A 1.4(4) . . . . ?
S2AA C11A C12C C14A 2(3) . . . . ?
S2AA C13A C14A C12C 0.8(17) . . . . ?
O1A C6A C8A C7A 178.7(2) . . . . ?
O1A C6A C8A C10A -2.5(5) . . . . ?
N1A C5A C7A C8A 0.3(2) . . . . ?
N1A C5A C7A C9A -179.6(3) . . . . ?
N1A C6A C8A C7A -0.5(2) . . . . ?
N1A C6A C8A C10A 178.2(3) . . . . ?
N1A C15A C16A C17A 177.88(18) . . . . ?
N2A C10A C11A S2A -177.31(16) . . . . ?
N2A C10A C11A S2AA 0.6(6) . . . . ?
N2A C10A C11A C12A 1.3(4) . . . . ?
N2A C10A C11A C12C -175(2) . . . . ?
C1A S1A C4A C3A -0.72(18) . . . . ?
C1A S1A C4A C5A 178.8(2) . . . . ?
C1A C2A C3A C4A -0.5(3) . . . . ?
C2A C3A C4A S1A 0.8(2) . . . . ?
C2A C3A C4A C5A -178.7(2) . . . . ?
C3A C4A C5A N1A 177.7(2) . . . . ?
C3A C4A C5A C7A -2.4(4) . . . . ?
C4A S1A C1A C2A 0.5(2) . . . . ?
C4A C5A C7A C8A -179.6(2) . . . . ?
C4A C5A C7A C9A 0.5(5) . . . . ?
C5A N1A C6A O1A -178.6(2) . . . . ?
C5A N1A C6A C8A 0.7(2) . . . . ?
C5A N1A C15A C16A 91.5(3) . . . . ?
C5A C7A C8A C6A 0.1(2) . . . . ?
C5A C7A C8A C10A -179.07(18) . . . . ?
C5A C7A C9A O2A -0.9(5) . . . . ?
C5A C7A C9A N2A 179.0(3) . . . . ?
C6A N1A C5A C4A 179.22(19) . . . . ?
C6A N1A C5A C7A -0.7(2) . . . . ?
C6A N1A C15A C16A -91.1(2) . . . . ?
C6A C8A C10A N2A -179.3(3) . . . . ?
C6A C8A C10A C11A 0.9(5) . . . . ?
C7A C8A C10A N2A -0.5(2) . . . . ?
C7A C8A C10A C11A 179.6(2) . . . . ?
C8A C7A C9A O2A 179.1(2) . . . . ?
C8A C7A C9A N2A -0.9(2) . . . . ?
C8A C10A C11A S2A 2.6(3) . . . . ?
C8A C10A C11A S2AA -179.6(6) . . . . ?
C8A C10A C11A C12A -178.9(3) . . . . ?
C8A C10A C11A C12C 5(2) . . . . ?
C9A N2A C10A C8A -0.1(2) . . . . ?
C9A N2A C10A C11A 179.80(19) . . . . ?
C9A C7A C8A C6A -179.91(18) . . . . ?
C9A C7A C8A C10A 0.9(2) . . . . ?
C10A N2A C9A O2A -179.4(2) . . . . ?
C10A N2A C9A C7A 0.6(2) . . . . ?
C10A C11A C12A C13A -177.3(2) . . . . ?
C10A C11A C12C C14A 178.2(9) . . . . ?
C11A S2A C14A C13A 0.4(2) . . . . ?
C11A S2AA C13A C14A 0.3(9) . . . . ?
C11A C12A C13A C14A -1.2(5) . . . . ?
C11A C12C C14A C13A -2(3) . . . . ?
C12A C13A C14A S2A 0.4(3) . . . . ?
C13A S2AA C11A C10A -178.0(3) . . . . ?
C13A S2AA C11A C12C -1.3(18) . . . . ?
C14A S2A C11A C10A 177.76(19) . . . . ?
C14A S2A C11A C12A -1.0(3) . . . . ?
C15A N1A C5A C4A -3.2(4) . . . . ?
C15A N1A C5A C7A 176.9(2) . . . . ?
C15A N1A C6A O1A 3.5(3) . . . . ?
C15A N1A C6A C8A -177.10(18) . . . . ?
C15A C16A C17A C18A -70.2(3) . . . . ?
C16A C17A C18A C19A -177.51(18) . . . . ?
C17A C18A C19A C20A 174.95(19) . . . . ?
C18A C19A C20A Br1A 176.65(15) . . . . ?
S1B C1B C2B C3B 0.2(3) . . . . ?
S1B C4B C5B N1B -5.0(3) . . . . ?
S1B C4B C5B C7B 173.47(17) . . . . ?
S2B C11B C12B C13B 0.1(2) . . . . ?
O1B C6B C8B C7B 177.3(2) . . . . ?
O1B C6B C8B C10B 0.8(5) . . . . ?
N1B C5B C7B C8B 0.1(2) . . . . ?
N1B C5B C7B C9B 176.4(3) . . . . ?
N1B C6B C8B C7B -1.0(2) . . . . ?
N1B C6B C8B C10B -177.4(3) . . . . ?
N1B C15B C16B C17B 175.34(18) . . . . ?
N2B C10B C11B S2B 177.94(16) . . . . ?
N2B C10B C11B C12B -3.0(3) . . . . ?
C1B S1B C4B C3B -0.55(18) . . . . ?
C1B S1B C4B C5B 179.9(2) . . . . ?
C1B C2B C3B C4B -0.7(3) . . . . ?
C2B C3B C4B S1B 0.8(3) . . . . ?
C2B C3B C4B C5B -179.6(2) . . . . ?
C3B C4B C5B N1B 175.5(2) . . . . ?
C3B C4B C5B C7B -6.0(3) . . . . ?
C4B S1B C1B C2B 0.2(2) . . . . ?
C4B C5B C7B C8B -178.7(2) . . . . ?
C4B C5B C7B C9B -2.3(5) . . . . ?
C5B N1B C6B O1B -177.4(2) . . . . ?
C5B N1B C6B C8B 1.1(2) . . . . ?
C5B N1B C15B C16B 98.8(3) . . . . ?
C5B C7B C8B C6B 0.6(2) . . . . ?
C5B C7B C8B C10B 178.31(18) . . . . ?
C5B C7B C9B O2B 2.6(5) . . . . ?
C5B C7B C9B N2B -177.4(3) . . . . ?
C6B N1B C5B C4B 178.0(2) . . . . ?
C6B N1B C5B C7B -0.8(2) . . . . ?
C6B N1B C15B C16B -91.6(2) . . . . ?
C6B C8B C10B N2B 176.5(3) . . . . ?
C6B C8B C10B C11B -2.7(5) . . . . ?
C7B C8B C10B N2B 0.1(2) . . . . ?
C7B C8B C10B C11B -179.1(2) . . . . ?
C8B C7B C9B O2B 179.0(2) . . . . ?
C8B C7B C9B N2B -1.1(2) . . . . ?
C8B C10B C11B S2B -2.9(3) . . . . ?
C8B C10B C11B C12B 176.1(2) . . . . ?
C9B N2B C10B C8B -0.9(2) . . . . ?
C9B N2B C10B C11B 178.44(19) . . . . ?
C9B C7B C8B C6B -177.09(17) . . . . ?
C9B C7B C8B C10B 0.6(2) . . . . ?
C10B N2B C9B O2B -178.8(2) . . . . ?
C10B N2B C9B C7B 1.2(2) . . . . ?
C10B C11B C12B C13B -179.1(2) . . . . ?
C11B S2B C14B C13B 0.11(19) . . . . ?
C11B C12B C13B C14B 0.0(3) . . . . ?
C12B C13B C14B S2B -0.1(3) . . . . ?
C14B S2B C11B C10B 179.08(19) . . . . ?
C14B S2B C11B C12B -0.11(17) . . . . ?
C15B N1B C5B C4B -11.8(3) . . . . ?
C15B N1B C5B C7B 169.4(2) . . . . ?
C15B N1B C6B O1B 11.3(3) . . . . ?
C15B N1B C6B C8B -170.25(18) . . . . ?
C15B C16B C17B C18B -76.3(2) . . . . ?
C16B C17B C18B C19B 178.62(18) . . . . ?
C17B C18B C19B C20B 177.40(19) . . . . ?
C18B C19B C20B Br1B 171.77(15) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5 0 -4 0.1986 4.9975 0.0012 -3.9983 0.2309 0.6831 -0.2509
-1 0 1 0.2015 -0.9995 -0.0002 0.9995 -0.0494 -0.1334 0.0612
0 1 1 0.0199 0.0002 0.9996 0.9991 -0.1139 0.0366 0.0210
0 -1 -1 0.0167 -0.0002 -0.9996 -0.9991 0.1139 -0.0366 -0.0210
0 1 -5 0.0286 -0.0000 0.9996 -4.9963 -0.0185 -0.0590 -0.3099
0 -1 5 0.0270 0.0000 -0.9996 4.9963 0.0185 0.0590 0.3099

_olex2_date_sample_data_collection 2015-01-27
_olex2_date_sample_submission    2015-01-08
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_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_1D
_database_code_depnum_ccdc_archive 'CCDC 1508458'
_audit_update_record             
;
2016-10-05 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OFFPLB
_nottingham_internal_coll_number 14289
_nottingham_internal_coll_client FFP/DBA
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '5.0000, 20.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pczfp
_nottingham_internal_coll_date   08/01/2015
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 09/01/2015
_nottingham_internal_process_user pczfp
_nottingham_internal_solution_date 09/01/2015
_nottingham_internal_solution_user pczfp
_nottingham_internal_refinement_date 09/01/2015
_nottingham_internal_refinement_user pczfp
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date 16/082016
_nottingham_internal_self_validation_user pczfp/pczwl
_nottingham_internal_validation_date 4/10/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 4/10/2016
_refine_special_details          ?
_audit_creation_date             2016-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 Br2 N2 O2 S2'
_chemical_formula_sum            'C26 H30 Br2 N2 O2 S2'
_chemical_formula_weight         626.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H30 Br2 N2 O2 S2'
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'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.8550(2)
_cell_length_b                   5.37336(5)
_cell_length_c                   16.5750(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.6632(15)
_cell_angle_gamma                90
_cell_volume                     1303.07(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15244
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.0350
_cell_measurement_theta_min      3.2640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.656
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.3253
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.0177
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28052
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.309
_diffrn_reflns_theta_min         3.278
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.3271
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   73.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573  -77.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00  109.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   77.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  101.00  149.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
  4 omega   68.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega  106.00  132.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   65.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   15.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
  7 omega  110.00  135.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   28.00   53.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   83.00  175.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  122.0000    8.0000 92

#__ type_ start__ end____ width___ exp.time_
 10 omega   73.00  120.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 11 omega   67.00   93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   46.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
 13 omega   34.00   84.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
 14 omega   46.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   96.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
 16 omega   68.00  104.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 17 omega  108.00  138.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
 18 omega   42.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
 19 omega   90.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -110.0000   17.7237 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   13.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   77.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
 21 omega   18.00  111.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   57.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 22 omega  -26.00   68.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573  -57.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
 23 omega   82.00  174.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
 24 omega   74.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
 25 omega   75.00  175.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   74.0000   43.5701 100

#__ type_ start__ end____ width___ exp.time_
 26 omega   84.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
 27 omega   33.00  135.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
 28 omega   74.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
 29 omega   78.00  173.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 30 omega   78.00  173.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 31 omega   74.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   79.0000  -44.7303 103

#__ type_ start__ end____ width___ exp.time_
 32 omega   78.00  173.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 33 omega   78.00  173.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 34 omega   35.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000   90.0000 63

#__ type_ start__ end____ width___ exp.time_
 35 omega  -49.00   33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
 36 omega   13.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   77.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
 37 omega   13.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   77.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
 38 omega   78.00  173.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 39 omega   35.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000  120.0000 86

#__ type_ start__ end____ width___ exp.time_
 40 omega   78.00  173.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 41 omega   78.00  173.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 42 omega   74.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 43 omega   33.00  135.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000  -90.0000 102
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_UB_11      -0.0220970000
_diffrn_orient_matrix_UB_12      -0.2421115000
_diffrn_orient_matrix_UB_13      0.0376959000
_diffrn_orient_matrix_UB_21      -0.0161517000
_diffrn_orient_matrix_UB_22      0.1510319000
_diffrn_orient_matrix_UB_23      0.0717612000
_diffrn_orient_matrix_UB_31      -0.1016462000
_diffrn_orient_matrix_UB_32      0.0285480000
_diffrn_orient_matrix_UB_33      -0.0597788000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2548
_reflns_number_total             2646
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+0.8179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0699
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.05032(2) 0.60923(4) 0.64519(2) 0.02973(9) Uani 1 1 d . . . . .
S1 S 0.28007(3) -0.10194(8) 0.44255(3) 0.02773(12) Uani 1 1 d . . . . .
O1 O 0.51436(9) 0.3629(2) 0.33306(8) 0.0269(3) Uani 1 1 d . . . . .
N1 N 0.41870(9) 0.3348(3) 0.56202(9) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.26196(13) -0.2839(4) 0.35300(13) 0.0285(4) Uani 1 1 d . . . . .
H1 H 0.2169 -0.4108 0.3335 0.034 Uiso 1 1 calc R . . . .
C2 C 0.31977(12) -0.2255(3) 0.31274(12) 0.0262(4) Uani 1 1 d . . . . .
H2 H 0.3196 -0.3083 0.2620 0.031 Uiso 1 1 calc R . . . .
C3 C 0.38011(11) -0.0289(3) 0.35433(11) 0.0232(3) Uani 1 1 d . . . . .
H3 H 0.4244 0.0354 0.3343 0.028 Uiso 1 1 calc R . . . .
C4 C 0.36757(11) 0.0605(3) 0.42779(11) 0.0200(3) Uani 1 1 d . . . . .
C5 C 0.42010(10) 0.2590(3) 0.48208(10) 0.0190(3) Uani 1 1 d . . . . .
C6 C 0.52233(11) 0.4611(3) 0.40245(11) 0.0207(3) Uani 1 1 d . . . . .
C7 C 0.48181(11) 0.4132(3) 0.46555(11) 0.0191(3) Uani 1 1 d . . . . .
C8 C 0.36872(11) 0.2278(3) 0.61182(11) 0.0219(3) Uani 1 1 d . . . . .
H8A H 0.4056 0.2484 0.6750 0.026 Uiso 1 1 calc R . . . .
H8B H 0.3605 0.0472 0.5995 0.026 Uiso 1 1 calc R . . . .
C9 C 0.27541(12) 0.3471(3) 0.59025(11) 0.0236(3) Uani 1 1 d . . . . .
H9A H 0.2385 0.3291 0.5269 0.028 Uiso 1 1 calc R . . . .
H9B H 0.2833 0.5271 0.6039 0.028 Uiso 1 1 calc R . . . .
C10 C 0.22501(12) 0.2268(4) 0.64223(12) 0.0264(4) Uani 1 1 d . . . . .
H10A H 0.2604 0.2545 0.7054 0.032 Uiso 1 1 calc R . . . .
H10B H 0.2214 0.0450 0.6317 0.032 Uiso 1 1 calc R . . . .
C11 C 0.12833(12) 0.3298(4) 0.61790(12) 0.0278(4) Uani 1 1 d . . . . .
H11A H 0.1317 0.5119 0.6278 0.033 Uiso 1 1 calc R . . . .
H11B H 0.0925 0.2998 0.5550 0.033 Uiso 1 1 calc R . . . .
C12 C 0.07959(12) 0.2098(4) 0.67135(13) 0.0288(4) Uani 1 1 d . . . . .
H12A H 0.0901 0.0279 0.6732 0.035 Uiso 1 1 calc R . . . .
H12B H 0.1075 0.2727 0.7321 0.035 Uiso 1 1 calc R . . . .
C13 C -0.02190(12) 0.2562(4) 0.63743(13) 0.0281(4) Uani 1 1 d . . . . .
H13A H -0.0488 0.1556 0.6716 0.034 Uiso 1 1 calc R . . . .
H13B H -0.0501 0.2017 0.5757 0.034 Uiso 1 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 C13 1.966(2) . ?
S1 C1 1.707(2) . ?
S1 C4 1.7344(17) . ?
O1 C6 1.227(2) . ?
N1 C5 1.394(2) . ?
N1 C6 1.414(2) 3_666 ?
N1 C8 1.4642(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.362(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(2) . ?
C4 C5 1.436(2) . ?
C5 C7 1.388(2) . ?
C6 N1 1.414(2) 3_666 ?
C6 C7 1.446(2) . ?
C7 C7 1.414(3) 3_666 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.523(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.526(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.530(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.525(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.507(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

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
C1 S1 C4 92.37(9) . . ?
C5 N1 C6 111.85(13) . 3_666 ?
C5 N1 C8 129.13(15) . . ?
C6 N1 C8 118.97(14) 3_666 . ?
S1 C1 H1 124.0 . . ?
C2 C1 S1 112.01(14) . . ?
C2 C1 H1 124.0 . . ?
C1 C2 H2 123.5 . . ?
C1 C2 C3 112.94(17) . . ?
C3 C2 H2 123.5 . . ?
C2 C3 H3 123.6 . . ?
C4 C3 C2 112.73(16) . . ?
C4 C3 H3 123.6 . . ?
C3 C4 S1 109.94(13) . . ?
C3 C4 C5 124.07(15) . . ?
C5 C4 S1 125.99(13) . . ?
N1 C5 C4 126.47(14) . . ?
C7 C5 N1 106.48(15) . . ?
C7 C5 C4 127.04(15) . . ?
O1 C6 N1 122.47(14) . 3_666 ?
O1 C6 C7 133.43(16) . . ?
N1 C6 C7 104.10(14) 3_666 . ?
C5 C7 C6 142.45(17) . . ?
C5 C7 C7 109.50(18) . 3_666 ?
C7 C7 C6 108.05(18) 3_666 . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
N1 C8 C9 112.95(13) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C8 C9 C10 111.19(14) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C9 C10 C11 112.76(15) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 111.98(15) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C11 114.88(16) . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
Br1 C13 H13A 109.2 . . ?
Br1 C13 H13B 109.2 . . ?
C12 C13 Br1 111.96(13) . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?

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
S1 C1 C2 C3 -0.3(2) . . . . ?
S1 C4 C5 N1 9.0(2) . . . . ?
S1 C4 C5 C7 -170.83(14) . . . . ?
O1 C6 C7 C5 -1.2(4) . . . . ?
O1 C6 C7 C7 179.2(2) . . . 3_666 ?
N1 C5 C7 C6 179.7(2) . . . . ?
N1 C5 C7 C7 -0.7(2) . . . 3_666 ?
N1 C6 C7 C5 179.4(2) 3_666 . . . ?
N1 C6 C7 C7 -0.3(2) 3_666 . . 3_666 ?
N1 C8 C9 C10 178.89(15) . . . . ?
C1 S1 C4 C3 0.25(14) . . . . ?
C1 S1 C4 C5 -179.96(15) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C2 C3 C4 S1 -0.45(19) . . . . ?
C2 C3 C4 C5 179.75(16) . . . . ?
C3 C4 C5 N1 -171.26(16) . . . . ?
C3 C4 C5 C7 8.9(3) . . . . ?
C4 S1 C1 C2 0.02(15) . . . . ?
C4 C5 C7 C6 -0.4(4) . . . . ?
C4 C5 C7 C7 179.18(17) . . . 3_666 ?
C5 N1 C8 C9 -91.9(2) . . . . ?
C6 N1 C5 C4 -178.99(15) 3_666 . . . ?
C6 N1 C5 C7 0.85(18) 3_666 . . . ?
C6 N1 C8 C9 90.62(18) 3_666 . . . ?
C8 N1 C5 C4 3.4(3) . . . . ?
C8 N1 C5 C7 -176.79(15) . . . . ?
C8 C9 C10 C11 -176.17(16) . . . . ?
C9 C10 C11 C12 -179.24(16) . . . . ?
C10 C11 C12 C13 -166.45(17) . . . . ?
C11 C12 C13 Br1 -65.6(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 0 0.1663 -0.0004 -0.9994 0.0007 0.2420 -0.1509 -0.0285
0 1 0 0.1590 0.0004 0.9994 -0.0007 -0.2420 0.1509 0.0285
-5 0 -2 0.0380 -4.9993 0.0000 -1.9987 0.0351 -0.0627 0.6276
5 0 2 0.0399 4.9993 -0.0000 1.9987 -0.0351 0.0627 -0.6276
-1 0 1 0.0088 -0.9990 0.0002 0.9999 0.0597 0.0879 0.0418
1 0 -1 0.0088 0.9990 -0.0002 -0.9999 -0.0597 -0.0879 -0.0418

_olex2_date_sample_data_collection 2015-01-15
_olex2_date_sample_submission    2014-12-16
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_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_1E
_database_code_depnum_ccdc_archive 'CCDC 1508459'
_audit_update_record             
;
2016-10-05 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OFFPLP
_nottingham_internal_coll_number 14790
_nottingham_internal_coll_client FFP/DBA
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '7.5000, 30.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pczwl
_nottingham_internal_coll_date   16/06/2015
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVB, PL13110001'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 22/06/2015
_nottingham_internal_process_user pczfp
_nottingham_internal_solution_date 22/06/2015
_nottingham_internal_solution_user pczfp
_nottingham_internal_refinement_date 22/06/2016
_nottingham_internal_refinement_user pczfp
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date 17/08/2016
_nottingham_internal_self_validation_user pczfp/pczwl
_nottingham_internal_validation_date 4/10/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 4/10/2016
_refine_special_details          ?
_audit_creation_date             2016-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H28 N2 O2 S2'
_chemical_formula_sum            'C24 H28 N2 O2 S2'
_chemical_formula_weight         440.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H28 N2 O2 S2'
_chemical_oxdiff_usercomment     
'OFFPLP #14790 GVB-601 IN FOMBLIN FILM ON A MICROMOUNT FOR FFP/DBA'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.0248(4)
_cell_length_b                   5.61472(12)
_cell_length_c                   25.7171(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.106(3)
_cell_angle_gamma                90
_cell_volume                     2223.07(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11298
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.5380
_cell_measurement_theta_min      3.7960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.352
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.6707
_exptl_crystal_size_mid          0.0541
_exptl_crystal_size_min          0.0131
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24225
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.711
_diffrn_reflns_theta_min         3.781
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.2349
_diffrn_detector_type            'Agilent Diffraction Atlas S2 detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -108.00  -12.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000  150.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega  -70.00   21.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   77.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   16.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   31.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega   46.00   94.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   76.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega  111.00  171.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega   74.00  134.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega   68.00  104.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega   33.00  116.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
 11 omega   35.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
 12 omega  -30.00   65.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       42.3292  -38.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 13 omega   11.00  116.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       42.3292   77.0000   30.0000 105

#__ type_ start__ end____ width___ exp.time_
 14 omega   16.00  112.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       42.3292   57.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
 15 omega   80.00  176.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
 16 omega   77.00  175.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 17 omega   23.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
 18 omega   77.00  175.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
 19 omega   33.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  150.0000 65

#__ type_ start__ end____ width___ exp.time_
 20 omega   77.00  175.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
 21 omega  -50.00   34.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
 22 omega   11.00  116.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       42.3292   77.0000 -150.0000 105

#__ type_ start__ end____ width___ exp.time_
 23 omega   11.00  116.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       42.3292   77.0000  120.0000 105

#__ type_ start__ end____ width___ exp.time_
 24 omega   73.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000   30.0000 25
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_UB_11      -0.0341691000
_diffrn_orient_matrix_UB_12      0.0270488000
_diffrn_orient_matrix_UB_13      -0.0619525000
_diffrn_orient_matrix_UB_21      -0.0139656000
_diffrn_orient_matrix_UB_22      0.2683086000
_diffrn_orient_matrix_UB_23      0.0068360000
_diffrn_orient_matrix_UB_31      0.0929758000
_diffrn_orient_matrix_UB_32      0.0501449000
_diffrn_orient_matrix_UB_33      -0.0030635000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                7909
_reflns_number_total             8553
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 3170 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8553
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+0.4263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0982
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16A(H16A), C21A(H21A), C16B(H16B), C21B(H21B)
2.b Secondary CH2 refined with riding coordinates:
 C15A(H15A,H15B), C18A(H18A,H18B), C20A(H20A,H20B), C23A(H23A,H23B), C15B(H15C,
 H15D), C18B(H18C,H18D), C20B(H20C,H20D), C23B(H23C,H23D)
2.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C12A(H12A), C13A(H13A), C14A(H14A), C1B(H1B),
 C2B(H2B), C3B(H3B), C12B(H12B), C13B(H13B), C14B(H14B)
2.d Idealised Me refined as rotating group:
 C17A(H17A,H17B,H17C), C19A(H19A,H19B,H19C), C22A(H22A,H22B,H22C), C24A(H24A,
 H24B,H24C), C17B(H17D,H17E,H17F), C19B(H19D,H19E,H19F), C22B(H22D,H22E,H22F),
 C24B(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.38542(5) -0.09572(17) 0.89241(3) 0.0405(2) Uani 1 1 d . . . . .
S2A S 0.10640(5) 0.70064(15) 1.10540(3) 0.0339(2) Uani 1 1 d . . . . .
O1A O 0.15315(13) 0.6226(4) 0.91067(7) 0.0255(4) Uani 1 1 d . . . . .
O2A O 0.34549(13) -0.0028(4) 1.08916(8) 0.0275(4) Uani 1 1 d . . . . .
N1A N 0.24546(14) 0.2976(4) 0.91630(9) 0.0222(5) Uani 1 1 d . . . . .
N2A N 0.25262(14) 0.3214(4) 1.08334(8) 0.0211(5) Uani 1 1 d . . . . .
C1A C 0.4425(2) -0.3435(7) 0.92050(14) 0.0398(8) Uani 1 1 d . . . . .
H1A H 0.4774 -0.4349 0.9035 0.048 Uiso 1 1 calc R . . . .
C2A C 0.43203(18) -0.3939(6) 0.96991(14) 0.0336(7) Uani 1 1 d . . . . .
H2A H 0.4580 -0.5267 0.9912 0.040 Uiso 1 1 calc R . . . .
C3A C 0.37829(17) -0.2277(5) 0.98622(12) 0.0272(6) Uani 1 1 d . . . . .
H3A H 0.3651 -0.2358 1.0200 0.033 Uiso 1 1 calc R . . . .
C4A C 0.34680(17) -0.0518(5) 0.94825(11) 0.0240(6) Uani 1 1 d . . . . .
C5A C 0.29287(16) 0.1429(5) 0.95621(10) 0.0212(6) Uani 1 1 d . . . . .
C6A C 0.19924(17) 0.4687(5) 0.93844(10) 0.0209(5) Uani 1 1 d . . . . .
C7A C 0.27843(16) 0.2111(5) 1.00461(10) 0.0214(6) Uani 1 1 d . . . . .
C8A C 0.22136(16) 0.4103(5) 0.99541(10) 0.0198(5) Uani 1 1 d . . . . .
C9A C 0.29952(16) 0.1524(5) 1.06134(10) 0.0212(5) Uani 1 1 d . . . . .
C10A C 0.20558(16) 0.4764(5) 1.04360(10) 0.0200(5) Uani 1 1 d . . . . .
C11A C 0.15051(16) 0.6684(5) 1.05150(10) 0.0218(6) Uani 1 1 d . . . . .
C12A C 0.12179(17) 0.8488(5) 1.01438(11) 0.0235(6) Uani 1 1 d . . . . .
H12A H 0.1378 0.8624 0.9816 0.028 Uiso 1 1 calc R . . . .
C13A C 0.06612(18) 1.0110(6) 1.03020(12) 0.0273(6) Uani 1 1 d . . . . .
H13A H 0.0417 1.1470 1.0096 0.033 Uiso 1 1 calc R . . . .
C14A C 0.05117(19) 0.9517(6) 1.07814(12) 0.0327(7) Uani 1 1 d . . . . .
H14A H 0.0144 1.0394 1.0945 0.039 Uiso 1 1 calc R . . . .
C15A C 0.23408(18) 0.2903(6) 0.85838(10) 0.0256(6) Uani 1 1 d . . . . .
H15A H 0.2913 0.2639 0.8517 0.031 Uiso 1 1 calc R . . . .
H15B H 0.2122 0.4469 0.8427 0.031 Uiso 1 1 calc R . . . .
C16A C 0.17116(19) 0.0954(5) 0.82916(11) 0.0254(6) Uani 1 1 d . . . . .
H16A H 0.1940 -0.0624 0.8449 0.030 Uiso 1 1 calc R . . . .
C17A C 0.0812(2) 0.1323(7) 0.83750(12) 0.0356(7) Uani 1 1 d . . . . .
H17A H 0.0865 0.1440 0.8763 0.053 Uiso 1 1 calc GR . . . .
H17B H 0.0438 -0.0029 0.8221 0.053 Uiso 1 1 calc GR . . . .
H17C H 0.0557 0.2794 0.8194 0.053 Uiso 1 1 calc GR . . . .
C18A C 0.1695(2) 0.0980(7) 0.76939(12) 0.0390(8) Uani 1 1 d . . . . .
H18A H 0.1509 0.2578 0.7543 0.047 Uiso 1 1 calc R . . . .
H18B H 0.2292 0.0711 0.7667 0.047 Uiso 1 1 calc R . . . .
C19A C 0.1101(3) -0.0861(8) 0.73523(13) 0.0526(10) Uani 1 1 d . . . . .
H19A H 0.1254 -0.2443 0.7511 0.079 Uiso 1 1 calc GR . . . .
H19B H 0.1167 -0.0839 0.6985 0.079 Uiso 1 1 calc GR . . . .
H19C H 0.0498 -0.0497 0.7339 0.079 Uiso 1 1 calc GR . . . .
C20A C 0.26199(18) 0.3272(5) 1.14123(10) 0.0246(6) Uani 1 1 d . . . . .
H20A H 0.2838 0.1705 1.1569 0.029 Uiso 1 1 calc R . . . .
H20B H 0.2040 0.3514 1.1469 0.029 Uiso 1 1 calc R . . . .
C21A C 0.32294(19) 0.5204(5) 1.17172(11) 0.0259(6) Uani 1 1 d . . . . .
H21A H 0.2992 0.6785 1.1567 0.031 Uiso 1 1 calc R . . . .
C22A C 0.3236(2) 0.5109(7) 1.23108(11) 0.0374(8) Uani 1 1 d . . . . .
H22A H 0.3625 0.6346 1.2513 0.056 Uiso 1 1 calc GR . . . .
H22B H 0.3441 0.3542 1.2461 0.056 Uiso 1 1 calc GR . . . .
H22C H 0.2647 0.5379 1.2341 0.056 Uiso 1 1 calc GR . . . .
C23A C 0.41372(18) 0.4932(6) 1.16408(11) 0.0286(6) Uani 1 1 d . . . . .
H23A H 0.4090 0.4948 1.1249 0.034 Uiso 1 1 calc R . . . .
H23B H 0.4376 0.3366 1.1786 0.034 Uiso 1 1 calc R . . . .
C24A C 0.4772(2) 0.6884(7) 1.19186(12) 0.0394(7) Uani 1 1 d . . . . .
H24A H 0.4526 0.8448 1.1792 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.5324 0.6678 1.1830 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.4870 0.6776 1.2311 0.059 Uiso 1 1 calc GR . . . .
S1B S 0.38248(6) -0.19070(18) 0.39003(3) 0.0427(2) Uani 1 1 d . . . . .
S2B S 0.10848(5) 0.63073(15) 0.60141(3) 0.0342(2) Uani 1 1 d . . . . .
O1B O 0.14411(13) 0.5170(4) 0.40511(7) 0.0266(4) Uani 1 1 d . . . . .
O2B O 0.35118(12) -0.0624(4) 0.58745(8) 0.0271(4) Uani 1 1 d . . . . .
N1B N 0.23944(14) 0.1982(4) 0.41207(9) 0.0230(5) Uani 1 1 d . . . . .
N2B N 0.25624(14) 0.2565(4) 0.58020(9) 0.0211(5) Uani 1 1 d . . . . .
C1B C 0.4410(2) -0.4354(6) 0.41959(15) 0.0405(8) Uani 1 1 d . . . . .
H1B H 0.4761 -0.5286 0.4031 0.049 Uiso 1 1 calc R . . . .
C2B C 0.43120(19) -0.4790(6) 0.46891(14) 0.0344(7) Uani 1 1 d . . . . .
H2B H 0.4580 -0.6089 0.4909 0.041 Uiso 1 1 calc R . . . .
C3B C 0.37694(17) -0.3122(5) 0.48468(12) 0.0271(6) Uani 1 1 d . . . . .
H3B H 0.3644 -0.3163 0.5187 0.033 Uiso 1 1 calc R . . . .
C4B C 0.34410(17) -0.1427(5) 0.44556(12) 0.0253(6) Uani 1 1 d . . . . .
C5B C 0.28994(17) 0.0531(5) 0.45300(11) 0.0222(6) Uani 1 1 d . . . . .
C6B C 0.19316(17) 0.3712(5) 0.43376(11) 0.0221(6) Uani 1 1 d . . . . .
C7B C 0.27791(16) 0.1309(5) 0.50126(10) 0.0216(5) Uani 1 1 d . . . . .
C8B C 0.21901(16) 0.3257(5) 0.49121(10) 0.0205(5) Uani 1 1 d . . . . .
C9B C 0.30273(17) 0.0843(5) 0.55889(11) 0.0220(6) Uani 1 1 d . . . . .
C10B C 0.20571(16) 0.4019(5) 0.53949(10) 0.0203(5) Uani 1 1 d . . . . .
C11B C 0.15088(17) 0.5946(5) 0.54681(10) 0.0216(6) Uani 1 1 d . . . . .
C12B C 0.12181(17) 0.7730(5) 0.50956(11) 0.0237(6) Uani 1 1 d . . . . .
H12B H 0.1367 0.7843 0.4764 0.028 Uiso 1 1 calc R . . . .
C13B C 0.06738(17) 0.9375(5) 0.52590(12) 0.0272(6) Uani 1 1 d . . . . .
H13B H 0.0427 1.0729 0.5051 0.033 Uiso 1 1 calc R . . . .
C14B C 0.05401(19) 0.8827(6) 0.57395(12) 0.0333(7) Uani 1 1 d . . . . .
H14B H 0.0185 0.9734 0.5906 0.040 Uiso 1 1 calc R . . . .
C15B C 0.22482(19) 0.1795(6) 0.35358(11) 0.0269(6) Uani 1 1 d . . . . .
H15C H 0.2815 0.1590 0.3458 0.032 Uiso 1 1 calc R . . . .
H15D H 0.1990 0.3304 0.3365 0.032 Uiso 1 1 calc R . . . .
C16B C 0.16513(19) -0.0270(6) 0.32784(11) 0.0278(6) Uani 1 1 d . . . . .
H16B H 0.1931 -0.1776 0.3449 0.033 Uiso 1 1 calc R . . . .
C17B C 0.07638(19) -0.0090(6) 0.33913(12) 0.0313(7) Uani 1 1 d . . . . .
H17D H 0.0383 -0.1355 0.3196 0.047 Uiso 1 1 calc GR . . . .
H17E H 0.0504 0.1465 0.3270 0.047 Uiso 1 1 calc GR . . . .
H17F H 0.0837 -0.0263 0.3781 0.047 Uiso 1 1 calc GR . . . .
C18B C 0.1569(2) -0.0427(6) 0.26697(12) 0.0377(7) Uani 1 1 d . . . . .
H18C H 0.2160 -0.0419 0.2620 0.045 Uiso 1 1 calc R . . . .
H18D H 0.1298 -0.1973 0.2534 0.045 Uiso 1 1 calc R . . . .
C19B C 0.1047(2) 0.1539(7) 0.23256(11) 0.0420(8) Uani 1 1 d . . . . .
H19D H 0.0442 0.1440 0.2336 0.063 Uiso 1 1 calc GR . . . .
H19E H 0.1073 0.1362 0.1951 0.063 Uiso 1 1 calc GR . . . .
H19F H 0.1289 0.3089 0.2467 0.063 Uiso 1 1 calc GR . . . .
C20B C 0.26789(18) 0.2755(5) 0.63839(10) 0.0238(6) Uani 1 1 d . . . . .
H20C H 0.2938 0.1255 0.6559 0.029 Uiso 1 1 calc R . . . .
H20D H 0.2102 0.2936 0.6449 0.029 Uiso 1 1 calc R . . . .
C21B C 0.32571(18) 0.4843(5) 0.66514(11) 0.0244(6) Uani 1 1 d . . . . .
H21B H 0.3016 0.6333 0.6453 0.029 Uiso 1 1 calc R . . . .
C22B C 0.3218(2) 0.5091(7) 0.72340(11) 0.0346(7) Uani 1 1 d . . . . .
H22D H 0.3579 0.6437 0.7406 0.052 Uiso 1 1 calc GR . . . .
H22E H 0.3433 0.3626 0.7433 0.052 Uiso 1 1 calc GR . . . .
H22F H 0.2616 0.5369 0.7238 0.052 Uiso 1 1 calc GR . . . .
C23B C 0.41847(17) 0.4504(6) 0.66076(11) 0.0257(6) Uani 1 1 d . . . . .
H23C H 0.4407 0.2950 0.6770 0.031 Uiso 1 1 calc R . . . .
H23D H 0.4168 0.4450 0.6220 0.031 Uiso 1 1 calc R . . . .
C24B C 0.48152(18) 0.6459(6) 0.68852(11) 0.0317(6) Uani 1 1 d . . . . .
H24D H 0.4578 0.8018 0.6748 0.047 Uiso 1 1 calc GR . . . .
H24E H 0.5376 0.6224 0.6809 0.047 Uiso 1 1 calc GR . . . .
H24F H 0.4896 0.6390 0.7277 0.047 Uiso 1 1 calc GR . . . .


_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
S1A C1A 1.711(4) . ?
S1A C4A 1.732(3) . ?
S2A C11A 1.731(3) . ?
S2A C14A 1.708(3) . ?
O1A C6A 1.229(3) . ?
O2A C9A 1.233(3) . ?
N1A C5A 1.397(3) . ?
N1A C6A 1.424(4) . ?
N1A C15A 1.450(3) . ?
N2A C9A 1.422(4) . ?
N2A C10A 1.394(3) . ?
N2A C20A 1.455(3) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.357(5) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.410(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.382(4) . ?
C4A C5A 1.443(4) . ?
C5A C7A 1.382(4) . ?
C6A C8A 1.446(4) . ?
C7A C8A 1.422(3) . ?
C7A C9A 1.441(4) . ?
C8A C10A 1.382(4) . ?
C10A C11A 1.443(4) . ?
C11A C12A 1.380(4) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.411(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.361(4) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.536(4) . ?
C16A H16A 1.0000 . ?
C16A C17A 1.529(4) . ?
C16A C18A 1.530(4) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.510(5) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.523(4) . ?
C21A H21A 1.0000 . ?
C21A C22A 1.525(4) . ?
C21A C23A 1.529(4) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.530(4) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
S1B C1B 1.717(4) . ?
S1B C4B 1.726(3) . ?
S2B C11B 1.733(3) . ?
S2B C14B 1.709(3) . ?
O1B C6B 1.229(3) . ?
O2B C9B 1.227(3) . ?
N1B C5B 1.398(3) . ?
N1B C6B 1.426(4) . ?
N1B C15B 1.460(3) . ?
N2B C9B 1.420(4) . ?
N2B C10B 1.396(3) . ?
N2B C20B 1.460(3) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.343(5) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.412(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.379(4) . ?
C4B C5B 1.446(4) . ?
C5B C7B 1.379(4) . ?
C6B C8B 1.442(4) . ?
C7B C8B 1.421(4) . ?
C7B C9B 1.448(4) . ?
C8B C10B 1.385(4) . ?
C10B C11B 1.439(4) . ?
C11B C12B 1.375(4) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.412(4) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.347(4) . ?
C14B H14B 0.9500 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.532(4) . ?
C16B H16B 1.0000 . ?
C16B C17B 1.532(4) . ?
C16B C18B 1.537(4) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.514(5) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C20B C21B 1.534(4) . ?
C21B H21B 1.0000 . ?
C21B C22B 1.523(4) . ?
C21B C23B 1.533(4) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.528(4) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 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
C1A S1A C4A 92.16(16) . . ?
C14A S2A C11A 92.17(15) . . ?
C5A N1A C6A 111.3(2) . . ?
C5A N1A C15A 128.7(2) . . ?
C6A N1A C15A 119.9(2) . . ?
C9A N2A C20A 120.4(2) . . ?
C10A N2A C9A 111.3(2) . . ?
C10A N2A C20A 128.2(2) . . ?
S1A C1A H1A 124.0 . . ?
C2A C1A S1A 112.0(3) . . ?
C2A C1A H1A 124.0 . . ?
C1A C2A H2A 123.7 . . ?
C1A C2A C3A 112.6(3) . . ?
C3A C2A H2A 123.7 . . ?
C2A C3A H3A 123.3 . . ?
C4A C3A C2A 113.3(3) . . ?
C4A C3A H3A 123.3 . . ?
C3A C4A S1A 109.9(2) . . ?
C3A C4A C5A 123.8(3) . . ?
C5A C4A S1A 126.3(2) . . ?
N1A C5A C4A 126.3(2) . . ?
C7A C5A N1A 107.2(2) . . ?
C7A C5A C4A 126.5(3) . . ?
O1A C6A N1A 122.5(2) . . ?
O1A C6A C8A 133.4(3) . . ?
N1A C6A C8A 104.1(2) . . ?
C5A C7A C8A 109.2(2) . . ?
C5A C7A C9A 142.9(3) . . ?
C8A C7A C9A 107.9(2) . . ?
C7A C8A C6A 108.2(2) . . ?
C10A C8A C6A 142.4(3) . . ?
C10A C8A C7A 109.3(2) . . ?
O2A C9A N2A 122.5(2) . . ?
O2A C9A C7A 133.1(3) . . ?
N2A C9A C7A 104.4(2) . . ?
N2A C10A C11A 126.2(2) . . ?
C8A C10A N2A 107.1(2) . . ?
C8A C10A C11A 126.7(2) . . ?
C10A C11A S2A 126.3(2) . . ?
C12A C11A S2A 110.2(2) . . ?
C12A C11A C10A 123.4(2) . . ?
C11A C12A H12A 123.5 . . ?
C11A C12A C13A 113.0(3) . . ?
C13A C12A H12A 123.5 . . ?
C12A C13A H13A 123.6 . . ?
C14A C13A C12A 112.8(3) . . ?
C14A C13A H13A 123.6 . . ?
S2A C14A H14A 124.1 . . ?
C13A C14A S2A 111.9(2) . . ?
C13A C14A H14A 124.1 . . ?
N1A C15A H15A 108.8 . . ?
N1A C15A H15B 108.8 . . ?
N1A C15A C16A 113.7(2) . . ?
H15A C15A H15B 107.7 . . ?
C16A C15A H15A 108.8 . . ?
C16A C15A H15B 108.8 . . ?
C15A C16A H16A 108.5 . . ?
C17A C16A C15A 110.6(3) . . ?
C17A C16A H16A 108.5 . . ?
C17A C16A C18A 112.7(3) . . ?
C18A C16A C15A 108.1(2) . . ?
C18A C16A H16A 108.5 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C18A H18A 108.7 . . ?
C16A C18A H18B 108.7 . . ?
H18A C18A H18B 107.6 . . ?
C19A C18A C16A 114.2(3) . . ?
C19A C18A H18A 108.7 . . ?
C19A C18A H18B 108.7 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
N2A C20A H20A 108.7 . . ?
N2A C20A H20B 108.7 . . ?
N2A C20A C21A 114.3(2) . . ?
H20A C20A H20B 107.6 . . ?
C21A C20A H20A 108.7 . . ?
C21A C20A H20B 108.7 . . ?
C20A C21A H21A 108.2 . . ?
C20A C21A C22A 108.4(3) . . ?
C20A C21A C23A 111.1(2) . . ?
C22A C21A H21A 108.2 . . ?
C22A C21A C23A 112.5(2) . . ?
C23A C21A H21A 108.2 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 108.8 . . ?
C21A C23A H23B 108.8 . . ?
C21A C23A C24A 113.7(3) . . ?
H23A C23A H23B 107.7 . . ?
C24A C23A H23A 108.8 . . ?
C24A C23A H23B 108.8 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C1B S1B C4B 92.00(16) . . ?
C14B S2B C11B 91.84(14) . . ?
C5B N1B C6B 111.0(2) . . ?
C5B N1B C15B 128.9(2) . . ?
C6B N1B C15B 120.0(2) . . ?
C9B N2B C20B 120.9(2) . . ?
C10B N2B C9B 111.5(2) . . ?
C10B N2B C20B 127.5(2) . . ?
S1B C1B H1B 124.1 . . ?
C2B C1B S1B 111.8(3) . . ?
C2B C1B H1B 124.1 . . ?
C1B C2B H2B 123.4 . . ?
C1B C2B C3B 113.1(3) . . ?
C3B C2B H2B 123.4 . . ?
C2B C3B H3B 123.5 . . ?
C4B C3B C2B 112.9(3) . . ?
C4B C3B H3B 123.5 . . ?
C3B C4B S1B 110.1(2) . . ?
C3B C4B C5B 123.4(3) . . ?
C5B C4B S1B 126.4(2) . . ?
N1B C5B C4B 125.9(2) . . ?
C7B C5B N1B 107.3(2) . . ?
C7B C5B C4B 126.8(3) . . ?
O1B C6B N1B 122.3(2) . . ?
O1B C6B C8B 133.3(3) . . ?
N1B C6B C8B 104.3(2) . . ?
C5B C7B C8B 109.4(2) . . ?
C5B C7B C9B 142.8(3) . . ?
C8B C7B C9B 107.8(2) . . ?
C7B C8B C6B 108.1(2) . . ?
C10B C8B C6B 142.4(3) . . ?
C10B C8B C7B 109.5(2) . . ?
O2B C9B N2B 122.6(3) . . ?
O2B C9B C7B 133.1(3) . . ?
N2B C9B C7B 104.3(2) . . ?
N2B C10B C11B 126.2(2) . . ?
C8B C10B N2B 106.9(2) . . ?
C8B C10B C11B 127.0(2) . . ?
C10B C11B S2B 125.8(2) . . ?
C12B C11B S2B 110.3(2) . . ?
C12B C11B C10B 123.9(3) . . ?
C11B C12B H12B 123.6 . . ?
C11B C12B C13B 112.8(3) . . ?
C13B C12B H12B 123.6 . . ?
C12B C13B H13B 123.5 . . ?
C14B C13B C12B 113.1(3) . . ?
C14B C13B H13B 123.5 . . ?
S2B C14B H14B 124.0 . . ?
C13B C14B S2B 112.0(2) . . ?
C13B C14B H14B 124.0 . . ?
N1B C15B H15C 108.8 . . ?
N1B C15B H15D 108.8 . . ?
N1B C15B C16B 113.7(2) . . ?
H15C C15B H15D 107.7 . . ?
C16B C15B H15C 108.8 . . ?
C16B C15B H15D 108.8 . . ?
C15B C16B H16B 107.5 . . ?
C15B C16B C18B 110.5(3) . . ?
C17B C16B C15B 111.7(3) . . ?
C17B C16B H16B 107.5 . . ?
C17B C16B C18B 112.0(2) . . ?
C18B C16B H16B 107.5 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C18B H18C 108.4 . . ?
C16B C18B H18D 108.4 . . ?
H18C C18B H18D 107.5 . . ?
C19B C18B C16B 115.5(3) . . ?
C19B C18B H18C 108.4 . . ?
C19B C18B H18D 108.4 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
N2B C20B H20C 108.8 . . ?
N2B C20B H20D 108.8 . . ?
N2B C20B C21B 113.9(2) . . ?
H20C C20B H20D 107.7 . . ?
C21B C20B H20C 108.8 . . ?
C21B C20B H20D 108.8 . . ?
C20B C21B H21B 108.1 . . ?
C22B C21B C20B 109.0(2) . . ?
C22B C21B H21B 108.1 . . ?
C22B C21B C23B 112.9(2) . . ?
C23B C21B C20B 110.4(2) . . ?
C23B C21B H21B 108.1 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23C 108.8 . . ?
C21B C23B H23D 108.8 . . ?
H23C C23B H23D 107.7 . . ?
C24B C23B C21B 113.9(2) . . ?
C24B C23B H23C 108.8 . . ?
C24B C23B H23D 108.8 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 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
S1A C1A C2A C3A -1.1(4) . . . . ?
S1A C4A C5A N1A 16.3(4) . . . . ?
S1A C4A C5A C7A -163.7(2) . . . . ?
S2A C11A C12A C13A 0.9(3) . . . . ?
O1A C6A C8A C7A -179.9(3) . . . . ?
O1A C6A C8A C10A 1.6(6) . . . . ?
N1A C5A C7A C8A 0.1(3) . . . . ?
N1A C5A C7A C9A 179.2(4) . . . . ?
N1A C6A C8A C7A -0.1(3) . . . . ?
N1A C6A C8A C10A -178.5(4) . . . . ?
N1A C15A C16A C17A 59.6(3) . . . . ?
N1A C15A C16A C18A -176.6(3) . . . . ?
N2A C10A C11A S2A -19.2(4) . . . . ?
N2A C10A C11A C12A 164.4(3) . . . . ?
N2A C20A C21A C22A 177.9(2) . . . . ?
N2A C20A C21A C23A -58.0(3) . . . . ?
C1A S1A C4A C3A -0.3(2) . . . . ?
C1A S1A C4A C5A 177.2(3) . . . . ?
C1A C2A C3A C4A 0.9(4) . . . . ?
C2A C3A C4A S1A -0.3(3) . . . . ?
C2A C3A C4A C5A -177.9(3) . . . . ?
C3A C4A C5A N1A -166.6(3) . . . . ?
C3A C4A C5A C7A 13.4(4) . . . . ?
C4A S1A C1A C2A 0.8(3) . . . . ?
C4A C5A C7A C8A -179.9(2) . . . . ?
C4A C5A C7A C9A -0.8(6) . . . . ?
C5A N1A C6A O1A -180.0(3) . . . . ?
C5A N1A C6A C8A 0.1(3) . . . . ?
C5A N1A C15A C16A 75.0(3) . . . . ?
C5A C7A C8A C6A 0.0(3) . . . . ?
C5A C7A C8A C10A 179.0(2) . . . . ?
C5A C7A C9A O2A 0.8(6) . . . . ?
C5A C7A C9A N2A -178.7(4) . . . . ?
C6A N1A C5A C4A 179.8(3) . . . . ?
C6A N1A C5A C7A -0.2(3) . . . . ?
C6A N1A C15A C16A -99.6(3) . . . . ?
C6A C8A C10A N2A 178.7(4) . . . . ?
C6A C8A C10A C11A -0.9(6) . . . . ?
C7A C8A C10A N2A 0.3(3) . . . . ?
C7A C8A C10A C11A -179.3(3) . . . . ?
C8A C7A C9A O2A 179.9(3) . . . . ?
C8A C7A C9A N2A 0.4(3) . . . . ?
C8A C10A C11A S2A 160.4(2) . . . . ?
C8A C10A C11A C12A -16.0(4) . . . . ?
C9A N2A C10A C8A 0.0(3) . . . . ?
C9A N2A C10A C11A 179.6(2) . . . . ?
C9A N2A C20A C21A 100.1(3) . . . . ?
C9A C7A C8A C6A -179.4(2) . . . . ?
C9A C7A C8A C10A -0.5(3) . . . . ?
C10A N2A C9A O2A -179.8(2) . . . . ?
C10A N2A C9A C7A -0.2(3) . . . . ?
C10A N2A C20A C21A -75.2(3) . . . . ?
C10A C11A C12A C13A 177.8(2) . . . . ?
C11A S2A C14A C13A -0.6(2) . . . . ?
C11A C12A C13A C14A -1.4(4) . . . . ?
C12A C13A C14A S2A 1.2(3) . . . . ?
C14A S2A C11A C10A -176.9(3) . . . . ?
C14A S2A C11A C12A -0.2(2) . . . . ?
C15A N1A C5A C4A 4.8(4) . . . . ?
C15A N1A C5A C7A -175.2(3) . . . . ?
C15A N1A C6A O1A -4.5(4) . . . . ?
C15A N1A C6A C8A 175.6(2) . . . . ?
C15A C16A C18A C19A 179.8(3) . . . . ?
C17A C16A C18A C19A -57.7(4) . . . . ?
C20A N2A C9A O2A 4.2(4) . . . . ?
C20A N2A C9A C7A -176.2(2) . . . . ?
C20A N2A C10A C8A 175.6(3) . . . . ?
C20A N2A C10A C11A -4.8(4) . . . . ?
C20A C21A C23A C24A 177.6(2) . . . . ?
C22A C21A C23A C24A -60.6(4) . . . . ?
S1B C1B C2B C3B -1.1(4) . . . . ?
S1B C4B C5B N1B 19.2(4) . . . . ?
S1B C4B C5B C7B -161.1(2) . . . . ?
S2B C11B C12B C13B 1.1(3) . . . . ?
O1B C6B C8B C7B 179.8(3) . . . . ?
O1B C6B C8B C10B 1.2(6) . . . . ?
N1B C5B C7B C8B 0.4(3) . . . . ?
N1B C5B C7B C9B 179.3(4) . . . . ?
N1B C6B C8B C7B -0.4(3) . . . . ?
N1B C6B C8B C10B -178.9(4) . . . . ?
N1B C15B C16B C17B 57.6(3) . . . . ?
N1B C15B C16B C18B -177.0(2) . . . . ?
N2B C10B C11B S2B -21.8(4) . . . . ?
N2B C10B C11B C12B 161.0(3) . . . . ?
N2B C20B C21B C22B 171.4(2) . . . . ?
N2B C20B C21B C23B -64.0(3) . . . . ?
C1B S1B C4B C3B 0.2(2) . . . . ?
C1B S1B C4B C5B 176.5(3) . . . . ?
C1B C2B C3B C4B 1.3(4) . . . . ?
C2B C3B C4B S1B -0.9(3) . . . . ?
C2B C3B C4B C5B -177.3(3) . . . . ?
C3B C4B C5B N1B -165.0(3) . . . . ?
C3B C4B C5B C7B 14.7(5) . . . . ?
C4B S1B C1B C2B 0.5(3) . . . . ?
C4B C5B C7B C8B -179.3(3) . . . . ?
C4B C5B C7B C9B -0.5(6) . . . . ?
C5B N1B C6B O1B -179.5(3) . . . . ?
C5B N1B C6B C8B 0.6(3) . . . . ?
C5B N1B C15B C16B 73.1(3) . . . . ?
C5B C7B C8B C6B 0.0(3) . . . . ?
C5B C7B C8B C10B 179.1(2) . . . . ?
C5B C7B C9B O2B 1.1(6) . . . . ?
C5B C7B C9B N2B -178.7(4) . . . . ?
C6B N1B C5B C4B 179.0(3) . . . . ?
C6B N1B C5B C7B -0.7(3) . . . . ?
C6B N1B C15B C16B -101.2(3) . . . . ?
C6B C8B C10B N2B 178.7(4) . . . . ?
C6B C8B C10B C11B -1.6(6) . . . . ?
C7B C8B C10B N2B 0.2(3) . . . . ?
C7B C8B C10B C11B 179.9(3) . . . . ?
C8B C7B C9B O2B 180.0(3) . . . . ?
C8B C7B C9B N2B 0.2(3) . . . . ?
C8B C10B C11B S2B 158.6(2) . . . . ?
C8B C10B C11B C12B -18.6(4) . . . . ?
C9B N2B C10B C8B -0.1(3) . . . . ?
C9B N2B C10B C11B -179.8(2) . . . . ?
C9B N2B C20B C21B 102.4(3) . . . . ?
C9B C7B C8B C6B -179.3(2) . . . . ?
C9B C7B C8B C10B -0.2(3) . . . . ?
C10B N2B C9B O2B -179.9(2) . . . . ?
C10B N2B C9B C7B 0.0(3) . . . . ?
C10B N2B C20B C21B -73.6(3) . . . . ?
C10B C11B C12B C13B 178.7(2) . . . . ?
C11B S2B C14B C13B -0.2(2) . . . . ?
C11B C12B C13B C14B -1.2(4) . . . . ?
C12B C13B C14B S2B 0.8(3) . . . . ?
C14B S2B C11B C10B -178.1(2) . . . . ?
C14B S2B C11B C12B -0.5(2) . . . . ?
C15B N1B C5B C4B 4.3(4) . . . . ?
C15B N1B C5B C7B -175.4(3) . . . . ?
C15B N1B C6B O1B -4.2(4) . . . . ?
C15B N1B C6B C8B 175.9(2) . . . . ?
C15B C16B C18B C19B -71.2(4) . . . . ?
C17B C16B C18B C19B 54.0(4) . . . . ?
C20B N2B C9B O2B 3.5(4) . . . . ?
C20B N2B C9B C7B -176.7(2) . . . . ?
C20B N2B C10B C8B 176.3(3) . . . . ?
C20B N2B C10B C11B -3.4(4) . . . . ?
C20B C21B C23B C24B -177.6(2) . . . . ?
C22B C21B C23B C24B -55.2(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -4 -1 0.3344 -0.0057 -4.0068 -0.9584 -0.0488 -1.0815 -0.1985
0 4 1 0.3344 0.0057 4.0068 0.9584 0.0488 1.0815 0.1985
0 0 1 0.0066 0.0009 0.0007 0.9987 -0.0619 0.0070 -0.0029
0 0 -1 0.0066 -0.0009 -0.0007 -0.9987 0.0619 -0.0070 0.0029
-5 0 2 0.0270 -4.9983 -0.0006 2.0044 0.0466 0.0833 -0.4709
5 0 -2 0.0270 4.9983 0.0006 -2.0044 -0.0466 -0.0833 0.4709

_olex2_date_sample_data_collection 2015-06-16
_olex2_date_sample_submission    2015-05-19
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
