# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_pm_mp_534a
_database_code_depnum_ccdc_archive 'CCDC 1910745'
loop_
_audit_author_name
_audit_author_address
'MILAN PRAMANIK'
;NISER BHUBANESWAR
India
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;
_audit_creation_date             2019-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H17 N O S'
_chemical_formula_sum            'C21 H17 N O S'
_chemical_formula_weight         331.42
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOS
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+'
'-x+1/2, y+, z+1/2'

_cell_length_a                   16.2527(7)
_cell_length_b                   5.8894(2)
_cell_length_c                   18.0008(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1723.01(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7688
_cell_measurement_temperature    298
_cell_measurement_theta_max      75.1190
_cell_measurement_theta_min      4.8550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1472
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13559
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.319
_diffrn_reflns_theta_min         4.914
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -14.00   0.50    2.30    --  -38.50 148.00-141.00  180
  2  ω     87.00 166.00   0.50   10.00    --  102.63  66.00 175.00  158
  3  ω     38.00 117.00   0.50   10.00    --  102.63-124.00 -25.00  158
  4  ω     40.00 119.00   0.50   10.00    --  102.63 -66.00  41.00  158
  5  ω     40.00 112.00   0.50    2.30    --   49.06  54.00  -9.00  144
  6  ω     98.00 167.00   0.50   10.00    --  102.63  45.00 120.00  138
  7  ω     98.00 167.00   0.50   10.00    --  102.63  45.00 -30.00  138
  8  ω     40.00 112.00   0.50   10.00    --  102.63 -54.00-153.00  144
  9  ω     38.00 112.00   0.50    2.30    --   49.06  57.00  90.00  148
 10  ω     38.00 112.00   0.50    2.30    --   49.06  57.00 -90.00  148
 11  ω     98.00 167.00   0.50   10.00    --  102.63  45.00  30.00  138
 12  ω     38.00 107.00   0.50   10.00    --  102.63 -45.00 120.00  138
 13  ω     38.00 107.00   0.50   10.00    --  102.63 -45.00 -60.00  138
 14  ω     90.00 165.00   0.50   10.00    --  102.63  61.00 -90.00  150
 15  ω     95.00 171.00   0.50   10.00    --  102.63  15.00  90.00  152
 16  ω     90.00 165.00   0.50   10.00    --  102.63  61.00-120.00  150
 17  ω     26.00 114.00   0.50    2.30    --   49.06  77.00-180.00  176
 18  ω     26.00 114.00   0.50    2.30    --   49.06  77.00   0.00  176
 19  ω     34.00 110.00   0.50   10.00    --  102.63 -94.00  60.00  152
 20  ω     98.00 156.00   0.50   10.00    --  102.63  45.00 150.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0264746000
_diffrn_orient_matrix_UB_12      0.0914760000
_diffrn_orient_matrix_UB_13      -0.0208100000
_diffrn_orient_matrix_UB_21      0.1687356000
_diffrn_orient_matrix_UB_22      0.0236377000
_diffrn_orient_matrix_UB_23      0.0617846000
_diffrn_orient_matrix_UB_31      0.1979353000
_diffrn_orient_matrix_UB_32      -0.0079700000
_diffrn_orient_matrix_UB_33      -0.0554766000
_diffrn_oxdiff_ac3_digest_frames 
;
01cfde911ff6390675b6e3f70aff512b0900028a46a
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0110bf97eb53bd46d75d3bb976928bdbfd88ec
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.894
_reflns_number_gt                2983
_reflns_number_total             3374
_reflns_odcompleteness_completeness 99.67
_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 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 1184 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1230P)²+0.0720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1856
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N003(H003), C007(H007), C009(H009), C00A(H00A), C00B(H00B), C00D(H00D),
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S001 S 0.46153(8) 0.11707(16) 0.55935(7) 0.0565(4) Uani 1 1 d . . . . .
O002 O 0.4014(3) 0.6289(6) 0.4291(2) 0.0683(11) Uani 1 1 d . . . . .
N003 N 0.3996(3) 0.2466(6) 0.4092(2) 0.0542(9) Uani 1 1 d . . . . .
H003 H 0.4094 0.1188 0.4305 0.065 Uiso 1 1 calc R . . . .
C004 C 0.3768(3) 0.2350(8) 0.3330(3) 0.0526(10) Uani 1 1 d . . . . .
C005 C 0.5629(3) 0.1198(7) 0.5213(2) 0.0497(10) Uani 1 1 d . . . . .
C006 C 0.4241(3) 0.3863(7) 0.5333(3) 0.0485(9) Uani 1 1 d . . . . .
C007 C 0.4000(3) 0.5488(8) 0.5817(3) 0.0505(9) Uani 1 1 d . . . . .
H007 H 0.3784 0.6764 0.5584 0.061 Uiso 1 1 calc R . . . .
C008 C 0.4078(3) 0.4324(8) 0.4523(3) 0.0499(9) Uani 1 1 d . . . . .
C009 C 0.5900(4) -0.0668(8) 0.4819(3) 0.0615(12) Uani 1 1 d . . . . .
H009 H 0.5546 -0.1877 0.4729 0.074 Uiso 1 1 calc R . . . .
C00A C 0.6694(4) -0.0735(11) 0.4560(4) 0.0740(15) Uani 1 1 d . . . . .
H00A H 0.6878 -0.1995 0.4297 0.089 Uiso 1 1 calc R . . . .
C00B C 0.6155(3) 0.3004(9) 0.5344(3) 0.0579(11) Uani 1 1 d . . . . .
H00B H 0.5972 0.4259 0.5611 0.069 Uiso 1 1 calc R . . . .
C00C C 0.4005(3) 0.5679(9) 0.6625(3) 0.0532(10) Uani 1 1 d . . . . .
C00D C 0.3968(5) 0.0400(10) 0.2953(3) 0.0752(17) Uani 1 1 d . . . . .
H00D H 0.4252 -0.0757 0.3194 0.090 Uiso 1 1 calc R . . . .
C00E C 0.3621(4) 0.7588(9) 0.6919(3) 0.0675(13) Uani 1 1 d . . . . .
H00E H 0.3378 0.8629 0.6598 0.081 Uiso 1 1 calc R . . . .
C00F C 0.3589(5) 0.7977(11) 0.7675(4) 0.0791(17) Uani 1 1 d . . . . .
H00F H 0.3324 0.9256 0.7860 0.095 Uiso 1 1 calc R . . . .
C00G C 0.7219(4) 0.1057(10) 0.4690(5) 0.0808(18) Uani 1 1 d . . . . .
H00G H 0.7757 0.1007 0.4515 0.097 Uiso 1 1 calc R . . . .
C00H C 0.3143(6) 0.3770(11) 0.2225(4) 0.086(2) Uani 1 1 d . . . . .
H00H H 0.2867 0.4926 0.1977 0.104 Uiso 1 1 calc R . . . .
C00I C 0.3347(5) 0.4052(11) 0.2969(4) 0.0810(19) Uani 1 1 d . . . . .
H00I H 0.3201 0.5373 0.3219 0.097 Uiso 1 1 calc R . . . .
C00J C 0.3957(5) 0.6445(13) 0.8154(3) 0.0817(19) Uani 1 1 d . . . . .
H00J H 0.3939 0.6681 0.8665 0.098 Uiso 1 1 calc R . . . .
C00K C 0.4341(5) 0.4608(15) 0.7874(4) 0.091(2) Uani 1 1 d . . . . .
H00K H 0.4594 0.3591 0.8197 0.109 Uiso 1 1 calc R . . . .
C00L C 0.6943(4) 0.2936(10) 0.5080(4) 0.0730(15) Uani 1 1 d . . . . .
H00L H 0.7295 0.4154 0.5163 0.088 Uiso 1 1 calc R . . . .
C00M C 0.3340(4) 0.1842(12) 0.1855(3) 0.0742(15) Uani 1 1 d . . . . .
H00M H 0.3197 0.1672 0.1358 0.089 Uiso 1 1 calc R . . . .
C00N C 0.4369(5) 0.4201(13) 0.7123(4) 0.0811(18) Uani 1 1 d . . . . .
H00N H 0.4636 0.2913 0.6948 0.097 Uiso 1 1 calc R . . . .
C00O C 0.3748(5) 0.0153(11) 0.2218(4) 0.086(2) Uani 1 1 d . . . . .
H00O H 0.3880 -0.1178 0.1967 0.103 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
S001 C005 1.785(6) . ?
S001 C006 1.762(5) . ?
O002 C008 1.234(6) . ?
N003 H003 0.8600 . ?
N003 C004 1.422(6) . ?
N003 C008 1.347(6) . ?
C004 C00D 1.373(7) . ?
C004 C00I 1.377(8) . ?
C005 C009 1.380(7) . ?
C005 C00B 1.384(7) . ?
C006 C007 1.353(6) . ?
C006 C008 1.506(7) . ?
C007 H007 0.9300 . ?
C007 C00C 1.458(6) . ?
C009 H009 0.9300 . ?
C009 C00A 1.372(9) . ?
C00A H00A 0.9300 . ?
C00A C00G 1.377(10) . ?
C00B H00B 0.9300 . ?
C00B C00L 1.366(8) . ?
C00C C00E 1.390(7) . ?
C00C C00N 1.383(8) . ?
C00D H00D 0.9300 . ?
C00D C00O 1.378(8) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.381(8) . ?
C00F H00F 0.9300 . ?
C00F C00J 1.384(11) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.386(9) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.389(9) . ?
C00H C00M 1.354(9) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00K 1.347(11) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.373(9) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00O 1.363(9) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C006 S001 C005 102.04(19) . . ?
C004 N003 H003 115.9 . . ?
C008 N003 H003 115.9 . . ?
C008 N003 C004 128.3(4) . . ?
C00D C004 N003 117.1(5) . . ?
C00D C004 C00I 119.5(5) . . ?
C00I C004 N003 123.4(4) . . ?
C009 C005 S001 119.0(4) . . ?
C009 C005 C00B 120.2(5) . . ?
C00B C005 S001 120.7(4) . . ?
C007 C006 S001 124.4(4) . . ?
C007 C006 C008 116.5(4) . . ?
C008 C006 S001 118.7(3) . . ?
C006 C007 H007 112.9 . . ?
C006 C007 C00C 134.1(5) . . ?
C00C C007 H007 112.9 . . ?
O002 C008 N003 124.0(4) . . ?
O002 C008 C006 120.7(4) . . ?
N003 C008 C006 115.3(4) . . ?
C005 C009 H009 120.1 . . ?
C00A C009 C005 119.8(5) . . ?
C00A C009 H009 120.1 . . ?
C009 C00A H00A 119.9 . . ?
C009 C00A C00G 120.2(6) . . ?
C00G C00A H00A 119.9 . . ?
C005 C00B H00B 120.1 . . ?
C00L C00B C005 119.8(5) . . ?
C00L C00B H00B 120.1 . . ?
C00E C00C C007 116.0(5) . . ?
C00N C00C C007 126.9(5) . . ?
C00N C00C C00E 117.0(5) . . ?
C004 C00D H00D 120.0 . . ?
C004 C00D C00O 120.1(6) . . ?
C00O C00D H00D 120.0 . . ?
C00C C00E H00E 119.2 . . ?
C00F C00E C00C 121.7(6) . . ?
C00F C00E H00E 119.2 . . ?
C00E C00F H00F 120.3 . . ?
C00E C00F C00J 119.4(6) . . ?
C00J C00F H00F 120.3 . . ?
C00A C00G H00G 120.1 . . ?
C00A C00G C00L 119.8(6) . . ?
C00L C00G H00G 120.1 . . ?
C00I C00H H00H 119.4 . . ?
C00M C00H H00H 119.4 . . ?
C00M C00H C00I 121.2(6) . . ?
C004 C00I C00H 119.1(5) . . ?
C004 C00I H00I 120.4 . . ?
C00H C00I H00I 120.4 . . ?
C00F C00J H00J 120.3 . . ?
C00K C00J C00F 119.4(6) . . ?
C00K C00J H00J 120.3 . . ?
C00J C00K H00K 119.2 . . ?
C00J C00K C00N 121.6(7) . . ?
C00N C00K H00K 119.2 . . ?
C00B C00L C00G 120.2(5) . . ?
C00B C00L H00L 119.9 . . ?
C00G C00L H00L 119.9 . . ?
C00H C00M H00M 120.3 . . ?
C00H C00M C00O 119.4(6) . . ?
C00O C00M H00M 120.3 . . ?
C00C C00N H00N 119.5 . . ?
C00K C00N C00C 121.0(6) . . ?
C00K C00N H00N 119.5 . . ?
C00D C00O H00O 119.7 . . ?
C00M C00O C00D 120.6(5) . . ?
C00M C00O H00O 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C005 C009 C00A -176.1(4) . . . . ?
S001 C005 C00B C00L 176.5(4) . . . . ?
S001 C006 C007 C00C 4.1(7) . . . . ?
S001 C006 C008 O002 -162.0(4) . . . . ?
S001 C006 C008 N003 19.1(5) . . . . ?
N003 C004 C00D C00O 178.5(6) . . . . ?
N003 C004 C00I C00H -179.2(7) . . . . ?
C004 N003 C008 O002 -5.1(8) . . . . ?
C004 N003 C008 C006 173.8(4) . . . . ?
C004 C00D C00O C00M 0.7(12) . . . . ?
C005 S001 C006 C007 -118.9(4) . . . . ?
C005 S001 C006 C008 68.7(4) . . . . ?
C005 C009 C00A C00G -0.3(9) . . . . ?
C005 C00B C00L C00G -0.7(9) . . . . ?
C006 S001 C005 C009 -133.5(4) . . . . ?
C006 S001 C005 C00B 50.1(4) . . . . ?
C006 C007 C00C C00E -173.9(5) . . . . ?
C006 C007 C00C C00N 8.0(9) . . . . ?
C007 C006 C008 O002 25.1(7) . . . . ?
C007 C006 C008 N003 -153.8(4) . . . . ?
C007 C00C C00E C00F -179.4(5) . . . . ?
C007 C00C C00N C00K 178.7(7) . . . . ?
C008 N003 C004 C00D 160.4(6) . . . . ?
C008 N003 C004 C00I -21.3(8) . . . . ?
C008 C006 C007 C00C 176.7(5) . . . . ?
C009 C005 C00B C00L 0.2(7) . . . . ?
C009 C00A C00G C00L -0.2(10) . . . . ?
C00A C00G C00L C00B 0.7(10) . . . . ?
C00B C005 C009 C00A 0.3(7) . . . . ?
C00C C00E C00F C00J 0.7(10) . . . . ?
C00D C004 C00I C00H -0.9(11) . . . . ?
C00E C00C C00N C00K 0.6(11) . . . . ?
C00E C00F C00J C00K 0.3(11) . . . . ?
C00F C00J C00K C00N -0.8(13) . . . . ?
C00H C00M C00O C00D -0.5(13) . . . . ?
C00I C004 C00D C00O 0.1(10) . . . . ?
C00I C00H C00M C00O -0.4(13) . . . . ?
C00J C00K C00N C00C 0.4(13) . . . . ?
C00M C00H C00I C004 1.1(13) . . . . ?
C00N C00C C00E C00F -1.1(9) . . . . ?

_shelx_SHELXL_version_number     2015/1
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 4.977
_oxdiff_exptl_absorpt_empirical_full_min 0.258
####################################################################### 
# 
# 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_pmal_si_pks_kc_15
_database_code_depnum_ccdc_archive 'CCDC 1965122'
loop_
_audit_author_name
_audit_author_address
'MILAN PRAMANIK'
;Research Scholar
India
;
_audit_update_record             
;
2019-11-12 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;
_audit_creation_date             2019-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C27 H19 Br O2 S), C28 H20 Br O S'
_chemical_formula_sum            'C109 H77 Br4 O7 S4'
_chemical_formula_weight         1946.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.5137(5)
_cell_length_b                   22.7108(19)
_cell_length_c                   32.675(3)
_cell_angle_alpha                108.215(5)
_cell_angle_beta                 93.851(5)
_cell_angle_gamma                96.920(5)
_cell_volume                     4529.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4736
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.634
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0988 before and 0.0660 after correction. The Ratio of minimum to maximum transmission is 0.6579. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1982
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_unetI/netI     0.1507
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            51290
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.417
_diffrn_reflns_theta_min         1.356
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5522
_reflns_number_total             16535
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         16535
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.2549
_refine_ls_R_factor_gt           0.1058
_refine_ls_restrained_S_all      1.047
_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)+(0.0362P)²+56.6637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2858
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C018) = Uanis(C01T)
Uanis(C012) = Uanis(C00C) = Uanis(C00N) = Uanis(C00F) = Uanis(C1AA) =
Uanis(C2AA)
Uanis(C02A) = Uanis(C021) = Uanis(C029) = Uanis(C03B) = Uanis(C023) =
Uanis(C02P)
Uanis(C00Q) = Uanis(C5)
Uanis(C02Z) = Uanis(C02T)
Uanis(C00Z) = Uanis(C01K)
3. Rigid body (RIGU) restrains
 C013, C00Q, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00Q, C022, C013
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O00D, O009
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00N(H00N), C012(H012), C014(H014), C017(H017), C018(H018),
 C01D(H01D), C01G(H01G), C01L(H01L), C01T(H01T), C01Z(H01Z), C027(H027),
 C02E(H02E), C02H(H02H), C02Q(H02Q), C02V(H02V), C030(H030), C033(H033),
 C2AA(H2AA), C00J(H00J), C00P(H00P), C00U(H00U), C00V(H00V), C010(H010),
 C011(H011), C016(H016), C019(H019), C01M(H01M), C01V(H01V), C02B(H02B),
 C02F(H02F), C02O(H02O), C02T(H02T), C02U(H02U), C02X(H02X), C02Z(H02Z),
 C03C(H03C), C03D(H03D), C00Y(H00Y), C01F(H01F), C01N(H01N), C01O(H01O),
 C01S(H01S), C01U(H01U), C024(H024), C025(H025), C026(H026), C028(H028),
 C02J(H02J), C02L(H02L), C02Y(H02Y), C031(H031), C036(H036), C038(H038),
 C039(H039), C03E(H03E), C03F(H03F), C1(H1), C2(H2), C3(H3), C5(H5), C00Q(H00Q),
  C01R(H01R), C020(H020), C021(H021), C023(H023), C029(H029), C02D(H02D),
 C02G(H02G), C02P(H02P), C02R(H02R), C02S(H02S), C032(H032), C034(H034),
 C035(H035), C037(H037), C03A(H03A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br01 Br -0.4239(3) 1.02137(7) 0.44245(7) 0.0604(5) Uani 1 1 d . . . . .
S006 S 0.0988(5) 0.79352(15) 0.42593(14) 0.0449(11) Uani 1 1 d . . . . .
O009 O 0.2536(16) 0.6744(4) 0.4019(4) 0.059(3) Uani 1 1 d . U . . .
O00D O 0.1026(17) 0.5956(4) 0.4249(4) 0.065(3) Uani 1 1 d . U . . .
C00C C -0.2771(19) 0.9523(6) 0.4353(5) 0.0388(14) Uani 1 1 d . . . . .
C00F C 0.0482(19) 0.9169(5) 0.4439(5) 0.0388(14) Uani 1 1 d . . . . .
H00F H 0.191199 0.925348 0.451745 0.047 Uiso 1 1 calc R . . . .
C00I C -0.1580(18) 0.7833(5) 0.4894(4) 0.029(3) Uani 1 1 d . . . . .
C00N C -0.0603(19) 0.9653(6) 0.4463(5) 0.0388(14) Uani 1 1 d . . . . .
H00N H 0.008088 1.006341 0.455231 0.047 Uiso 1 1 calc R . . . .
C00O C -0.0224(16) 0.7520(5) 0.4579(4) 0.024(3) Uani 1 1 d . . . . .
C00Z C 0.232(3) 0.5548(7) 0.3996(6) 0.050(3) Uani 1 1 d . . . . .
C012 C -0.3702(19) 0.8922(5) 0.4216(5) 0.0388(14) Uani 1 1 d . . . . .
H012 H -0.513756 0.883446 0.414519 0.047 Uiso 1 1 calc R . . . .
C014 C -0.003(2) 0.6916(6) 0.4517(4) 0.039(3) Uani 1 1 d . . . . .
H014 H -0.085787 0.670351 0.466298 0.047 Uiso 1 1 calc R . . . .
C017 C 0.429(3) 0.5527(8) 0.4144(6) 0.073(6) Uani 1 1 d . . . . .
H017 H 0.486628 0.581718 0.440882 0.088 Uiso 1 1 calc R . . . .
C018 C -0.193(3) 0.8666(6) 0.5548(5) 0.057(3) Uani 1 1 d . . . . .
H018 H -0.137851 0.902912 0.577296 0.069 Uiso 1 1 calc R . . . .
C01A C 0.134(2) 0.6579(5) 0.4247(5) 0.038(4) Uani 1 1 d . . . . .
C01D C 0.548(3) 0.5099(7) 0.3924(6) 0.059(5) Uani 1 1 d . . . . .
H01D H 0.683638 0.510443 0.403376 0.071 Uiso 1 1 calc R . . . .
C01G C -0.399(3) 0.8383(9) 0.5530(6) 0.067(5) Uani 1 1 d . . . . .
H01G H -0.480402 0.856903 0.574399 0.081 Uiso 1 1 calc R . . . .
C01I C 0.585(2) 0.4189(6) 0.3283(6) 0.047(4) Uani 1 1 d . . . . .
C01K C 0.460(3) 0.4657(6) 0.3532(6) 0.050(3) Uani 1 1 d . . . . .
C01L C -0.363(2) 0.7575(7) 0.4900(6) 0.055(5) Uani 1 1 d . . . . .
H01L H -0.419421 0.720368 0.468434 0.065 Uiso 1 1 calc R . . . .
C01T C -0.078(3) 0.8401(6) 0.5234(5) 0.057(3) Uani 1 1 d . . . . .
H01T H 0.056937 0.859322 0.523785 0.069 Uiso 1 1 calc R . . . .
C01Z C 0.844(3) 0.3517(8) 0.3246(7) 0.082(7) Uani 1 1 d . . . . .
H01Z H 0.936306 0.334856 0.339166 0.099 Uiso 1 1 calc R . . . .
C027 C 0.145(3) 0.5123(7) 0.3598(6) 0.066(5) Uani 1 1 d . . . . .
H027 H 0.012316 0.513582 0.348223 0.079 Uiso 1 1 calc R . . . .
C02E C 0.730(3) 0.3961(8) 0.3477(6) 0.069(5) Uani 1 1 d . . . . .
H02E H 0.755031 0.410676 0.377762 0.083 Uiso 1 1 calc R . . . .
C02H C 0.262(3) 0.4684(7) 0.3381(6) 0.065(5) Uani 1 1 d . . . . .
H02H H 0.203246 0.439035 0.311811 0.078 Uiso 1 1 calc R . . . .
C02Q C 0.820(3) 0.3327(8) 0.2800(7) 0.082(6) Uani 1 1 d . . . . .
H02Q H 0.905803 0.306518 0.263942 0.098 Uiso 1 1 calc R . . . .
C02V C 0.558(4) 0.3980(8) 0.2837(6) 0.095(7) Uani 1 1 d . . . . .
H02V H 0.464472 0.414474 0.269237 0.114 Uiso 1 1 calc R . . . .
C030 C 0.667(3) 0.3535(8) 0.2602(7) 0.103(8) Uani 1 1 d . . . . .
H030 H 0.636201 0.337211 0.230266 0.123 Uiso 1 1 calc R . . . .
C033 C -0.483(3) 0.7852(8) 0.5214(7) 0.072(6) Uani 1 1 d . . . . .
H033 H -0.620168 0.767463 0.520835 0.087 Uiso 1 1 calc R . . . .
C1AA C -0.0503(19) 0.8547(6) 0.4297(5) 0.0388(14) Uani 1 1 d . . . . .
C2AA C -0.2611(18) 0.8443(6) 0.4180(5) 0.0388(14) Uani 1 1 d . . . . .
H2AA H -0.330244 0.803358 0.407286 0.047 Uiso 1 1 calc R . . . .
Br02 Br 1.3458(3) -0.23910(8) 0.31074(6) 0.0596(5) Uani 1 1 d . . . . .
S005 S 0.8162(6) -0.01169(17) 0.33095(14) 0.0481(11) Uani 1 1 d . . . . .
O00A O 0.5725(17) 0.0880(4) 0.3466(3) 0.051(3) Uani 1 1 d . . . . .
O00B O 0.3799(17) 0.1049(5) 0.2924(4) 0.066(3) Uani 1 1 d . . . . .
C00H C 0.963(2) -0.0749(6) 0.3218(4) 0.035(3) Uani 1 1 d . . . . .
C00J C 0.8651(18) -0.1367(5) 0.3066(5) 0.033(3) Uani 1 1 d . . . . .
H00J H 0.721865 -0.145011 0.299049 0.040 Uiso 1 1 calc R . . . .
C00L C 1.191(2) -0.1731(7) 0.3139(5) 0.045(4) Uani 1 1 d . . . . .
C00P C 1.170(2) -0.0641(6) 0.3329(5) 0.046(4) Uani 1 1 d . . . . .
H00P H 1.237655 -0.022975 0.343040 0.055 Uiso 1 1 calc R . . . .
C00R C 0.768(2) -0.0624(6) 0.2407(5) 0.046(4) Uani 1 1 d . . . . .
C00S C 0.516(2) 0.0739(6) 0.3077(5) 0.041(4) Uani 1 1 d . . . . .
C00U C 1.008(3) -0.1012(8) 0.1897(6) 0.059(5) Uani 1 1 d . . . . .
H00U H 1.141570 -0.097030 0.181238 0.071 Uiso 1 1 calc R . . . .
C00V C 0.577(2) 0.0255(6) 0.2724(5) 0.054(4) Uani 1 1 d . . . . .
H00V H 0.523825 0.020987 0.244194 0.064 Uiso 1 1 calc R . . . .
C00W C 0.165(2) 0.2566(6) 0.3795(5) 0.044(4) Uani 1 1 d . . . . .
C00X C 0.316(3) 0.1577(7) 0.3234(5) 0.055(4) Uani 1 1 d . . . . .
C010 C 0.962(2) -0.0600(7) 0.2276(5) 0.049(4) Uani 1 1 d . . . . .
H010 H 1.067138 -0.029213 0.244924 0.059 Uiso 1 1 calc R . . . .
C011 C 0.977(2) -0.1869(6) 0.3025(5) 0.041(4) Uani 1 1 d . . . . .
H011 H 0.910683 -0.228198 0.292479 0.050 Uiso 1 1 calc R . . . .
C015 C 0.710(2) -0.0141(6) 0.2786(4) 0.034(3) Uani 1 1 d . . . . .
C016 C 0.129(2) 0.1451(7) 0.3396(6) 0.058(5) Uani 1 1 d . . . . .
H016 H 0.055403 0.104725 0.331721 0.069 Uiso 1 1 calc R . . . .
C019 C 1.286(2) -0.1123(7) 0.3299(5) 0.054(4) Uani 1 1 d . . . . .
H019 H 1.428560 -0.103249 0.338657 0.065 Uiso 1 1 calc R . . . .
C01M C 0.656(3) -0.1524(8) 0.1763(5) 0.064(5) Uani 1 1 d . . . . .
H01M H 0.551531 -0.183257 0.158732 0.077 Uiso 1 1 calc R . . . .
C01V C 0.058(2) 0.1951(6) 0.3677(5) 0.056(5) Uani 1 1 d . . . . .
H01V H -0.065535 0.188103 0.379405 0.067 Uiso 1 1 calc R . . . .
C01X C 0.085(3) 0.3080(7) 0.4124(5) 0.054(4) Uani 1 1 d . . . . .
C02B C 0.856(3) -0.1489(8) 0.1642(5) 0.068(5) Uani 1 1 d . . . . .
H02B H 0.887343 -0.178211 0.139222 0.082 Uiso 1 1 calc R . . . .
C02F C 0.610(2) -0.1105(7) 0.2142(5) 0.052(4) Uani 1 1 d . . . . .
H02F H 0.475645 -0.113660 0.222374 0.062 Uiso 1 1 calc R . . . .
C02O C -0.106(3) 0.3024(8) 0.4272(6) 0.073(6) Uani 1 1 d . . . . .
H02O H -0.194393 0.264257 0.417102 0.087 Uiso 1 1 calc R . . . .
C02T C 0.345(3) 0.2631(8) 0.3622(7) 0.085(5) Uani 1 1 d . . . . .
H02T H 0.423518 0.302669 0.369792 0.102 Uiso 1 1 calc R . . . .
C02U C -0.169(3) 0.3532(8) 0.4570(6) 0.075(6) Uani 1 1 d . . . . .
H02U H -0.300533 0.348212 0.466153 0.091 Uiso 1 1 calc R . . . .
C02X C 0.213(3) 0.3658(7) 0.4285(8) 0.105(8) Uani 1 1 d . . . . .
H02X H 0.343573 0.370813 0.419170 0.125 Uiso 1 1 calc R . . . .
C02Z C 0.416(3) 0.2133(8) 0.3339(7) 0.085(5) Uani 1 1 d . . . . .
H02Z H 0.539590 0.220115 0.322191 0.102 Uiso 1 1 calc R . . . .
C03C C -0.047(4) 0.4107(10) 0.4735(7) 0.108(9) Uani 1 1 d . . . . .
H03C H -0.092954 0.444105 0.493633 0.130 Uiso 1 1 calc R . . . .
C03D C 0.145(4) 0.4168(9) 0.4592(8) 0.127(10) Uani 1 1 d . . . . .
H03D H 0.231334 0.455203 0.469787 0.152 Uiso 1 1 calc R . . . .
Br03 Br 0.1558(3) 0.74318(9) 0.18943(6) 0.0683(6) Uani 1 1 d . . . . .
S008 S 0.6862(7) 0.51564(19) 0.16906(13) 0.0576(12) Uani 1 1 d . . . . .
O00E O 1.1148(19) 0.3992(5) 0.2073(3) 0.070(4) Uani 1 1 d . . . . .
O00G O 0.926(2) 0.4177(6) 0.1526(4) 0.086(4) Uani 1 1 d . . . . .
C00Y C 0.882(2) 0.6124(7) 0.2866(5) 0.055(4) Uani 1 1 d . . . . .
H00Y H 1.016050 0.615184 0.278450 0.066 Uiso 1 1 calc R . . . .
C01B C 0.550(2) 0.5818(7) 0.1793(5) 0.046(4) Uani 1 1 d . . . . .
C01C C 0.978(3) 0.4312(8) 0.1895(7) 0.064(5) Uani 1 1 d . . . . .
C01E C 0.736(2) 0.5666(6) 0.2608(4) 0.037(3) Uani 1 1 d . . . . .
C01F C 0.496(3) 0.6042(8) 0.3101(5) 0.058(5) Uani 1 1 d . . . . .
H01F H 0.362435 0.601498 0.318490 0.069 Uiso 1 1 calc R . . . .
C01H C 0.315(2) 0.6756(7) 0.1844(4) 0.042(4) Uani 1 1 d . . . . .
C01N C 0.916(2) 0.4814(6) 0.2260(4) 0.046(4) Uani 1 1 d . . . . .
H01N H 0.968404 0.485651 0.254135 0.055 Uiso 1 1 calc R . . . .
C01O C 0.212(3) 0.6147(7) 0.1708(5) 0.054(4) Uani 1 1 d . . . . .
H01O H 0.068569 0.606389 0.164282 0.065 Uiso 1 1 calc R . . . .
C01P C 0.788(2) 0.5208(6) 0.2200(5) 0.042(4) Uani 1 1 d . . . . .
C01S C 0.638(3) 0.6434(9) 0.1944(5) 0.073(5) Uani 1 1 d . . . . .
H01S H 0.780176 0.653556 0.202874 0.088 Uiso 1 1 calc R . . . .
C01U C 0.843(3) 0.6556(6) 0.3247(5) 0.060(5) Uani 1 1 d . . . . .
H01U H 0.946456 0.687431 0.341471 0.072 Uiso 1 1 calc R . . . .
C024 C 0.522(3) 0.6903(7) 0.1973(6) 0.060(5) Uani 1 1 d . . . . .
H024 H 0.584479 0.732013 0.208062 0.072 Uiso 1 1 calc R . . . .
C025 C 0.647(3) 0.6499(7) 0.3366(5) 0.060(5) Uani 1 1 d . . . . .
H025 H 0.615811 0.676798 0.362657 0.071 Uiso 1 1 calc R . . . .
C026 C 0.532(3) 0.5614(7) 0.2709(5) 0.054(4) Uani 1 1 d . . . . .
H026 H 0.427073 0.531499 0.252748 0.065 Uiso 1 1 calc R . . . .
C028 C 0.327(3) 0.5664(8) 0.1671(5) 0.059(5) Uani 1 1 d . . . . .
H028 H 0.263017 0.524919 0.156910 0.071 Uiso 1 1 calc R . . . .
C02C C 1.403(3) 0.1930(7) 0.0881(6) 0.062(5) Uani 1 1 d . . . . .
C02J C 1.443(3) 0.3069(9) 0.1321(6) 0.078(6) Uani 1 1 d . . . . .
H02J H 1.569026 0.314420 0.121482 0.093 Uiso 1 1 calc R . . . .
C02K C 1.188(3) 0.3488(8) 0.1774(5) 0.064(5) Uani 1 1 d . . . . .
C02L C 1.079(3) 0.2886(8) 0.1657(6) 0.078(6) Uani 1 1 d . . . . .
H02L H 0.955621 0.281694 0.177407 0.094 Uiso 1 1 calc R . . . .
C02N C 1.338(3) 0.2483(8) 0.1193(5) 0.060(5) Uani 1 1 d . . . . .
C02Y C 1.151(3) 0.2390(9) 0.1370(6) 0.092(7) Uani 1 1 d . . . . .
H02Y H 1.075261 0.199010 0.129330 0.111 Uiso 1 1 calc R . . . .
C031 C 1.367(3) 0.3560(7) 0.1604(6) 0.074(6) Uani 1 1 d . . . . .
H031 H 1.443580 0.395902 0.168076 0.089 Uiso 1 1 calc R . . . .
C036 C 1.601(4) 0.1966(9) 0.0739(6) 0.085(6) Uani 1 1 d . . . . .
H036 H 1.686948 0.235035 0.084794 0.101 Uiso 1 1 calc R . . . .
C038 C 1.677(4) 0.1496(14) 0.0460(8) 0.118(9) Uani 1 1 d . . . . .
H038 H 1.812898 0.155140 0.039365 0.141 Uiso 1 1 calc R . . . .
C039 C 1.558(5) 0.0965(13) 0.0285(10) 0.129(12) Uani 1 1 d . . . . .
H039 H 1.607849 0.064405 0.008208 0.155 Uiso 1 1 calc R . . . .
C03E C 1.364(6) 0.0863(13) 0.0388(11) 0.162(13) Uani 1 1 d . . . . .
H03E H 1.277683 0.048297 0.025513 0.194 Uiso 1 1 calc R . . . .
C03F C 1.298(4) 0.1348(11) 0.0700(8) 0.128(10) Uani 1 1 d . . . . .
H03F H 1.169259 0.126497 0.079268 0.154 Uiso 1 1 calc R . . . .
Br04 Br 0.9234(4) 0.48020(10) 0.05770(7) 0.0837(7) Uani 1 1 d . . . . .
S007 S 0.4030(8) 0.7091(2) 0.07475(14) 0.0716(14) Uani 1 1 d . . . . .
O00M O 0.2520(18) 0.8267(5) 0.0976(4) 0.068(3) Uani 1 1 d . . . . .
C1 C 0.890(4) 0.6579(9) -0.0542(6) 0.081(7) Uani 1 1 d . . . . .
H1 H 0.968042 0.638747 -0.076076 0.098 Uiso 1 1 calc R . . . .
C2 C 0.694(4) 0.6326(10) -0.0543(6) 0.080(6) Uani 1 1 d . . . . .
H2 H 0.636418 0.595534 -0.075893 0.096 Uiso 1 1 calc R . . . .
C3 C 0.977(3) 0.7122(10) -0.0219(6) 0.081(6) Uani 1 1 d . . . . .
H3 H 1.114750 0.729259 -0.021577 0.097 Uiso 1 1 calc R . . . .
C5 C 0.497(3) 0.8068(9) 0.0467(6) 0.066(3) Uani 1 1 d . U . . .
H5 H 0.559001 0.822951 0.026901 0.079 Uiso 1 1 calc R . . . .
C00Q C 0.380(3) 0.9048(9) 0.0764(6) 0.066(3) Uani 1 1 d . U . . .
H00Q H 0.469252 0.917379 0.058581 0.079 Uiso 1 1 calc R . . . .
C013 C 0.367(3) 0.8502(9) 0.0772(5) 0.064(5) Uani 1 1 d . U . . .
C01J C 0.033(3) 1.0355(7) 0.1464(6) 0.057(4) Uani 1 1 d . . . . .
C01Q C -0.084(3) 1.0849(7) 0.1715(6) 0.062(5) Uani 1 1 d . . . . .
C01R C 0.241(3) 1.0324(8) 0.1630(5) 0.069(5) Uani 1 1 d . . . . .
H01R H 0.299749 1.059831 0.189888 0.083 Uiso 1 1 calc R . . . .
C020 C 0.572(3) 0.6621(8) -0.0216(4) 0.061(5) Uani 1 1 d . . . . .
H020 H 0.435687 0.644444 -0.021768 0.073 Uiso 1 1 calc R . . . .
C021 C 0.766(3) 0.6588(8) 0.0822(5) 0.068(2) Uani 1 1 d . . . . .
H021 H 0.834378 0.699879 0.092389 0.081 Uiso 1 1 calc R . . . .
C022 C 0.270(4) 0.9463(9) 0.1006(7) 0.082(6) Uani 1 1 d . U . . .
C023 C 0.554(3) 0.5370(8) 0.0533(5) 0.068(2) Uani 1 1 d . . . . .
H023 H 0.484475 0.496084 0.043920 0.081 Uiso 1 1 calc R . . . .
C029 C 0.876(3) 0.6085(8) 0.0787(5) 0.068(2) Uani 1 1 d . . . . .
H029 H 1.019255 0.614754 0.086020 0.081 Uiso 1 1 calc R . . . .
C02A C 0.551(3) 0.6458(8) 0.0701(5) 0.068(2) Uani 1 1 d . . . . .
C02D C 0.353(3) 0.9877(9) 0.1382(6) 0.072(5) Uani 1 1 d . . . . .
H02D H 0.489456 0.987117 0.148404 0.086 Uiso 1 1 calc R . . . .
C02G C -0.058(3) 1.1078(8) 0.2170(6) 0.068(5) Uani 1 1 d . . . . .
H02G H 0.039817 1.093089 0.231984 0.082 Uiso 1 1 calc R . . . .
C02M C 0.655(3) 0.7157(8) 0.0096(5) 0.060(5) Uani 1 1 d . . . . .
C02P C 0.445(3) 0.5859(8) 0.0563(5) 0.068(2) Uani 1 1 d . . . . .
H02P H 0.301219 0.578474 0.049046 0.081 Uiso 1 1 calc R . . . .
C02R C -0.171(3) 1.1510(9) 0.2396(6) 0.083(6) Uani 1 1 d . . . . .
H02R H -0.153402 1.165412 0.269744 0.100 Uiso 1 1 calc R . . . .
C02S C 0.858(3) 0.7419(9) 0.0108(5) 0.067(5) Uani 1 1 d . . . . .
H02S H 0.915542 0.778566 0.032772 0.080 Uiso 1 1 calc R . . . .
C032 C -0.313(3) 1.1731(7) 0.2173(7) 0.068(5) Uani 1 1 d . . . . .
H032 H -0.385697 1.204096 0.232691 0.082 Uiso 1 1 calc R . . . .
C034 C -0.349(3) 1.1511(8) 0.1738(7) 0.077(6) Uani 1 1 d . . . . .
H034 H -0.454749 1.164134 0.159671 0.092 Uiso 1 1 calc R . . . .
C035 C -0.230(3) 1.1094(8) 0.1501(7) 0.072(5) Uani 1 1 d . . . . .
H035 H -0.246249 1.097394 0.119991 0.087 Uiso 1 1 calc R . . . .
C037 C -0.042(3) 0.9925(9) 0.1072(6) 0.086(6) Uani 1 1 d . . . . .
H037 H -0.174932 0.993671 0.095316 0.103 Uiso 1 1 calc R . . . .
C03A C 0.071(4) 0.9464(8) 0.0837(6) 0.084(7) Uani 1 1 d . . . . .
H03A H 0.012614 0.916844 0.057424 0.101 Uiso 1 1 calc R . . . .
C03B C 0.760(3) 0.5478(8) 0.0637(5) 0.068(2) Uani 1 1 d . . . . .
C0AA C 0.532(3) 0.7492(9) 0.0446(5) 0.074(6) Uani 1 1 d . . . . .


_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
Br01 C00C 1.895(12) . ?
S006 C00O 1.775(12) . ?
S006 C1AA 1.768(12) . ?
O009 C01A 1.216(16) . ?
O00D C00Z 1.435(16) . ?
O00D C01A 1.407(14) . ?
C00C C00N 1.406(17) . ?
C00C C012 1.347(16) . ?
C00F H00F 0.9300 . ?
C00F C00N 1.362(15) . ?
C00F C1AA 1.396(16) . ?
C00I C00O 1.470(16) . ?
C00I C01L 1.393(17) . ?
C00I C01T 1.425(18) . ?
C00N H00N 0.9300 . ?
C00O C014 1.346(15) . ?
C00Z C017 1.35(2) . ?
C00Z C027 1.39(2) . ?
C012 H012 0.9300 . ?
C012 C2AA 1.348(16) . ?
C014 H014 0.9300 . ?
C014 C01A 1.419(18) . ?
C017 H017 0.9300 . ?
C017 C01D 1.37(2) . ?
C018 H018 0.9300 . ?
C018 C01G 1.41(2) . ?
C018 C01T 1.34(2) . ?
C01D H01D 0.9300 . ?
C01D C01K 1.39(2) . ?
C01G H01G 0.9300 . ?
C01G C033 1.34(2) . ?
C01I C01K 1.485(19) . ?
C01I C02E 1.35(2) . ?
C01I C02V 1.37(2) . ?
C01K C02H 1.36(2) . ?
C01L H01L 0.9300 . ?
C01L C033 1.37(2) . ?
C01T H01T 0.9300 . ?
C01Z H01Z 0.9300 . ?
C01Z C02E 1.38(2) . ?
C01Z C02Q 1.38(2) . ?
C027 H027 0.9300 . ?
C027 C02H 1.38(2) . ?
C02E H02E 0.9300 . ?
C02H H02H 0.9300 . ?
C02Q H02Q 0.9300 . ?
C02Q C030 1.36(2) . ?
C02V H02V 0.9300 . ?
C02V C030 1.37(2) . ?
C030 H030 0.9300 . ?
C033 H033 0.9300 . ?
C1AA C2AA 1.372(17) . ?
C2AA H2AA 0.9300 . ?
Br02 C00L 1.887(14) . ?
S005 C00H 1.781(13) . ?
S005 C015 1.783(14) . ?
O00A C00S 1.228(16) . ?
O00B C00S 1.355(15) . ?
O00B C00X 1.432(17) . ?
C00H C00J 1.389(16) . ?
C00H C00P 1.345(18) . ?
C00J H00J 0.9300 . ?
C00J C011 1.405(16) . ?
C00L C011 1.385(19) . ?
C00L C019 1.37(2) . ?
C00P H00P 0.9300 . ?
C00P C019 1.385(17) . ?
C00R C010 1.359(19) . ?
C00R C015 1.483(18) . ?
C00R C02F 1.423(19) . ?
C00S C00V 1.439(19) . ?
C00U H00U 0.9300 . ?
C00U C010 1.38(2) . ?
C00U C02B 1.39(2) . ?
C00V H00V 0.9300 . ?
C00V C015 1.372(17) . ?
C00W C01V 1.408(18) . ?
C00W C01X 1.493(19) . ?
C00W C02T 1.35(2) . ?
C00X C016 1.40(2) . ?
C00X C02Z 1.28(2) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01V 1.369(19) . ?
C019 H019 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C02B 1.39(2) . ?
C01M C02F 1.38(2) . ?
C01V H01V 0.9300 . ?
C01X C02O 1.37(2) . ?
C01X C02X 1.39(2) . ?
C02B H02B 0.9300 . ?
C02F H02F 0.9300 . ?
C02O H02O 0.9300 . ?
C02O C02U 1.38(2) . ?
C02T H02T 0.9300 . ?
C02T C02Z 1.37(2) . ?
C02U H02U 0.9300 . ?
C02U C03C 1.37(3) . ?
C02X H02X 0.9300 . ?
C02X C03D 1.42(2) . ?
C02Z H02Z 0.9300 . ?
C03C H03C 0.9300 . ?
C03C C03D 1.37(3) . ?
C03D H03D 0.9300 . ?
Br03 C01H 1.925(13) . ?
S008 C01B 1.790(13) . ?
S008 C01P 1.713(16) . ?
O00E C01C 1.417(19) . ?
O00E C02K 1.408(17) . ?
O00G C01C 1.162(19) . ?
C00Y H00Y 0.9300 . ?
C00Y C01E 1.343(18) . ?
C00Y C01U 1.38(2) . ?
C01B C01S 1.37(2) . ?
C01B C028 1.45(2) . ?
C01C C01N 1.49(2) . ?
C01E C01P 1.503(18) . ?
C01E C026 1.386(19) . ?
C01F H01F 0.9300 . ?
C01F C025 1.37(2) . ?
C01F C026 1.40(2) . ?
C01H C01O 1.383(19) . ?
C01H C024 1.36(2) . ?
C01N H01N 0.9300 . ?
C01N C01P 1.343(18) . ?
C01O H01O 0.9300 . ?
C01O C028 1.38(2) . ?
C01S H01S 0.9300 . ?
C01S C024 1.36(2) . ?
C01U H01U 0.9300 . ?
C01U C025 1.36(2) . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
C028 H028 0.9300 . ?
C02C C02N 1.48(2) . ?
C02C C036 1.40(2) . ?
C02C C03F 1.34(3) . ?
C02J H02J 0.9300 . ?
C02J C02N 1.35(2) . ?
C02J C031 1.38(2) . ?
C02K C02L 1.39(2) . ?
C02K C031 1.34(2) . ?
C02L H02L 0.9300 . ?
C02L C02Y 1.38(2) . ?
C02N C02Y 1.40(2) . ?
C02Y H02Y 0.9300 . ?
C031 H031 0.9300 . ?
C036 H036 0.9300 . ?
C036 C038 1.34(3) . ?
C038 H038 0.9300 . ?
C038 C039 1.29(3) . ?
C039 H039 0.9300 . ?
C039 C03E 1.34(4) . ?
C03E H03E 0.9300 . ?
C03E C03F 1.38(3) . ?
C03F H03F 0.9300 . ?
Br04 C03B 1.939(18) . ?
S007 C02A 1.797(18) . ?
S007 C0AA 1.73(2) . ?
O00M C013 1.220(19) . ?
C1 H1 0.9300 . ?
C1 C2 1.34(3) . ?
C1 C3 1.38(3) . ?
C2 H2 0.9300 . ?
C2 C020 1.42(2) . ?
C3 H3 0.9300 . ?
C3 C02S 1.41(2) . ?
C5 H5 0.9300 . ?
C5 C013 1.54(2) . ?
C5 C0AA 1.34(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C013 1.24(2) . ?
C00Q C022 1.34(2) . ?
C01J C01Q 1.49(2) . ?
C01J C01R 1.44(2) . ?
C01J C037 1.36(2) . ?
C01Q C02G 1.40(2) . ?
C01Q C035 1.41(2) . ?
C01R H01R 0.9300 . ?
C01R C02D 1.40(2) . ?
C020 H020 0.9300 . ?
C020 C02M 1.34(2) . ?
C021 H021 0.9300 . ?
C021 C029 1.40(2) . ?
C021 C02A 1.40(2) . ?
C022 C02D 1.32(3) . ?
C022 C03A 1.37(3) . ?
C023 H023 0.9300 . ?
C023 C02P 1.37(2) . ?
C023 C03B 1.33(2) . ?
C029 H029 0.9300 . ?
C029 C03B 1.41(2) . ?
C02A C02P 1.37(2) . ?
C02D H02D 0.9300 . ?
C02G H02G 0.9300 . ?
C02G C02R 1.36(2) . ?
C02M C02S 1.38(2) . ?
C02M C0AA 1.50(2) . ?
C02P H02P 0.9300 . ?
C02R H02R 0.9300 . ?
C02R C032 1.37(2) . ?
C02S H02S 0.9300 . ?
C032 H032 0.9300 . ?
C032 C034 1.35(2) . ?
C034 H034 0.9300 . ?
C034 C035 1.38(2) . ?
C035 H035 0.9300 . ?
C037 H037 0.9300 . ?
C037 C03A 1.41(2) . ?
C03A H03A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1AA S006 C00O 103.5(6) . . ?
C01A O00D C00Z 115.9(11) . . ?
C00N C00C Br01 117.6(9) . . ?
C012 C00C Br01 123.5(10) . . ?
C012 C00C C00N 118.8(11) . . ?
C00N C00F H00F 119.2 . . ?
C00N C00F C1AA 121.5(12) . . ?
C1AA C00F H00F 119.2 . . ?
C01L C00I C00O 122.8(12) . . ?
C01L C00I C01T 116.7(13) . . ?
C01T C00I C00O 120.4(12) . . ?
C00C C00N H00N 120.5 . . ?
C00F C00N C00C 119.0(12) . . ?
C00F C00N H00N 120.5 . . ?
C00I C00O S006 118.8(8) . . ?
C014 C00O S006 121.1(10) . . ?
C014 C00O C00I 119.9(11) . . ?
C017 C00Z O00D 122.7(16) . . ?
C017 C00Z C027 118.9(15) . . ?
C027 C00Z O00D 118.2(15) . . ?
C00C C012 H012 119.1 . . ?
C00C C012 C2AA 121.9(12) . . ?
C2AA C012 H012 119.1 . . ?
C00O C014 H014 117.5 . . ?
C00O C014 C01A 124.9(12) . . ?
C01A C014 H014 117.5 . . ?
C00Z C017 H017 118.3 . . ?
C00Z C017 C01D 123.3(18) . . ?
C01D C017 H017 118.3 . . ?
C01G C018 H018 120.6 . . ?
C01T C018 H018 120.6 . . ?
C01T C018 C01G 118.7(16) . . ?
O009 C01A O00D 121.3(11) . . ?
O009 C01A C014 130.2(11) . . ?
O00D C01A C014 108.3(12) . . ?
C017 C01D H01D 120.8 . . ?
C017 C01D C01K 118.3(17) . . ?
C01K C01D H01D 120.8 . . ?
C018 C01G H01G 118.9 . . ?
C033 C01G C018 122.2(16) . . ?
C033 C01G H01G 118.9 . . ?
C02E C01I C01K 122.5(16) . . ?
C02E C01I C02V 116.9(15) . . ?
C02V C01I C01K 120.6(15) . . ?
C01D C01K C01I 119.8(16) . . ?
C02H C01K C01D 118.2(15) . . ?
C02H C01K C01I 122.0(16) . . ?
C00I C01L H01L 118.9 . . ?
C033 C01L C00I 122.2(16) . . ?
C033 C01L H01L 118.9 . . ?
C00I C01T H01T 119.3 . . ?
C018 C01T C00I 121.4(16) . . ?
C018 C01T H01T 119.3 . . ?
C02E C01Z H01Z 120.2 . . ?
C02Q C01Z H01Z 120.2 . . ?
C02Q C01Z C02E 119.6(17) . . ?
C00Z C027 H027 121.0 . . ?
C02H C027 C00Z 118.0(17) . . ?
C02H C027 H027 121.0 . . ?
C01I C02E C01Z 122.7(18) . . ?
C01I C02E H02E 118.7 . . ?
C01Z C02E H02E 118.7 . . ?
C01K C02H C027 123.2(18) . . ?
C01K C02H H02H 118.4 . . ?
C027 C02H H02H 118.4 . . ?
C01Z C02Q H02Q 121.1 . . ?
C030 C02Q C01Z 117.8(17) . . ?
C030 C02Q H02Q 121.1 . . ?
C01I C02V H02V 119.3 . . ?
C030 C02V C01I 121.5(18) . . ?
C030 C02V H02V 119.3 . . ?
C02Q C030 C02V 121.0(19) . . ?
C02Q C030 H030 119.5 . . ?
C02V C030 H030 119.5 . . ?
C01G C033 C01L 118.7(17) . . ?
C01G C033 H033 120.6 . . ?
C01L C033 H033 120.6 . . ?
C00F C1AA S006 119.7(9) . . ?
C2AA C1AA S006 123.0(10) . . ?
C2AA C1AA C00F 117.3(11) . . ?
C012 C2AA C1AA 121.4(12) . . ?
C012 C2AA H2AA 119.3 . . ?
C1AA C2AA H2AA 119.3 . . ?
C00H S005 C015 105.8(6) . . ?
C00S O00B C00X 117.0(12) . . ?
C00J C00H S005 120.8(10) . . ?
C00P C00H S005 120.8(10) . . ?
C00P C00H C00J 118.1(12) . . ?
C00H C00J H00J 119.3 . . ?
C00H C00J C011 121.5(12) . . ?
C011 C00J H00J 119.3 . . ?
C011 C00L Br02 119.3(10) . . ?
C019 C00L Br02 120.1(11) . . ?
C019 C00L C011 120.6(13) . . ?
C00H C00P H00P 118.9 . . ?
C00H C00P C019 122.2(13) . . ?
C019 C00P H00P 118.9 . . ?
C010 C00R C015 123.3(13) . . ?
C010 C00R C02F 118.0(13) . . ?
C02F C00R C015 118.4(13) . . ?
O00A C00S O00B 121.7(12) . . ?
O00A C00S C00V 128.1(12) . . ?
O00B C00S C00V 110.2(13) . . ?
C010 C00U H00U 120.2 . . ?
C010 C00U C02B 119.6(16) . . ?
C02B C00U H00U 120.2 . . ?
C00S C00V H00V 118.7 . . ?
C015 C00V C00S 122.5(15) . . ?
C015 C00V H00V 118.7 . . ?
C01V C00W C01X 119.2(14) . . ?
C02T C00W C01V 115.7(14) . . ?
C02T C00W C01X 124.8(14) . . ?
C016 C00X O00B 115.2(14) . . ?
C02Z C00X O00B 123.0(17) . . ?
C02Z C00X C016 121.7(15) . . ?
C00R C010 C00U 122.7(15) . . ?
C00R C010 H010 118.6 . . ?
C00U C010 H010 118.6 . . ?
C00J C011 H011 121.0 . . ?
C00L C011 C00J 117.9(12) . . ?
C00L C011 H011 121.0 . . ?
C00R C015 S005 117.1(10) . . ?
C00V C015 S005 123.2(11) . . ?
C00V C015 C00R 119.7(13) . . ?
C00X C016 H016 121.6 . . ?
C01V C016 C00X 116.8(14) . . ?
C01V C016 H016 121.6 . . ?
C00L C019 C00P 119.6(14) . . ?
C00L C019 H019 120.2 . . ?
C00P C019 H019 120.2 . . ?
C02B C01M H01M 119.6 . . ?
C02F C01M H01M 119.6 . . ?
C02F C01M C02B 120.9(16) . . ?
C00W C01V H01V 118.8 . . ?
C016 C01V C00W 122.3(15) . . ?
C016 C01V H01V 118.8 . . ?
C02O C01X C00W 124.5(15) . . ?
C02O C01X C02X 118.1(15) . . ?
C02X C01X C00W 117.4(15) . . ?
C00U C02B C01M 119.1(15) . . ?
C00U C02B H02B 120.4 . . ?
C01M C02B H02B 120.4 . . ?
C00R C02F H02F 120.2 . . ?
C01M C02F C00R 119.5(15) . . ?
C01M C02F H02F 120.2 . . ?
C01X C02O H02O 119.8 . . ?
C01X C02O C02U 120.4(17) . . ?
C02U C02O H02O 119.8 . . ?
C00W C02T H02T 118.9 . . ?
C00W C02T C02Z 122.3(17) . . ?
C02Z C02T H02T 118.9 . . ?
C02O C02U H02U 118.5 . . ?
C03C C02U C02O 123.0(18) . . ?
C03C C02U H02U 118.5 . . ?
C01X C02X H02X 119.9 . . ?
C01X C02X C03D 120(2) . . ?
C03D C02X H02X 119.9 . . ?
C00X C02Z C02T 121.2(18) . . ?
C00X C02Z H02Z 119.4 . . ?
C02T C02Z H02Z 119.4 . . ?
C02U C03C H03C 121.4 . . ?
C02U C03C C03D 117.3(19) . . ?
C03D C03C H03C 121.4 . . ?
C02X C03D H03D 119.5 . . ?
C03C C03D C02X 121(2) . . ?
C03C C03D H03D 119.5 . . ?
C01P S008 C01B 102.7(7) . . ?
C02K O00E C01C 116.1(12) . . ?
C01E C00Y H00Y 118.4 . . ?
C01E C00Y C01U 123.2(15) . . ?
C01U C00Y H00Y 118.4 . . ?
C01S C01B S008 126.2(14) . . ?
C01S C01B C028 118.8(14) . . ?
C028 C01B S008 114.8(12) . . ?
O00E C01C C01N 107.8(15) . . ?
O00G C01C O00E 123.5(15) . . ?
O00G C01C C01N 128.7(16) . . ?
C00Y C01E C01P 120.7(13) . . ?
C00Y C01E C026 120.6(13) . . ?
C026 C01E C01P 118.7(13) . . ?
C025 C01F H01F 118.4 . . ?
C025 C01F C026 123.3(16) . . ?
C026 C01F H01F 118.4 . . ?
C01O C01H Br03 119.1(12) . . ?
C024 C01H Br03 118.1(11) . . ?
C024 C01H C01O 122.6(14) . . ?
C01C C01N H01N 118.7 . . ?
C01P C01N C01C 122.7(14) . . ?
C01P C01N H01N 118.7 . . ?
C01H C01O H01O 120.6 . . ?
C028 C01O C01H 118.9(16) . . ?
C028 C01O H01O 120.6 . . ?
C01E C01P S008 123.6(10) . . ?
C01N C01P S008 121.3(11) . . ?
C01N C01P C01E 115.1(13) . . ?
C01B C01S H01S 119.2 . . ?
C024 C01S C01B 121.7(18) . . ?
C024 C01S H01S 119.2 . . ?
C00Y C01U H01U 121.2 . . ?
C025 C01U C00Y 117.7(15) . . ?
C025 C01U H01U 121.2 . . ?
C01H C024 C01S 119.3(16) . . ?
C01H C024 H024 120.4 . . ?
C01S C024 H024 120.4 . . ?
C01F C025 H025 120.3 . . ?
C01U C025 C01F 119.5(15) . . ?
C01U C025 H025 120.3 . . ?
C01E C026 C01F 115.7(15) . . ?
C01E C026 H026 122.2 . . ?
C01F C026 H026 122.2 . . ?
C01B C028 H028 120.7 . . ?
C01O C028 C01B 118.6(15) . . ?
C01O C028 H028 120.7 . . ?
C036 C02C C02N 120.7(17) . . ?
C03F C02C C02N 129(2) . . ?
C03F C02C C036 110.2(17) . . ?
C02N C02J H02J 119.4 . . ?
C02N C02J C031 121.2(19) . . ?
C031 C02J H02J 119.4 . . ?
C02L C02K O00E 120.5(17) . . ?
C031 C02K O00E 122.4(18) . . ?
C031 C02K C02L 117.1(15) . . ?
C02K C02L H02L 119.6 . . ?
C02Y C02L C02K 120.9(18) . . ?
C02Y C02L H02L 119.6 . . ?
C02J C02N C02C 125.2(18) . . ?
C02J C02N C02Y 117.3(16) . . ?
C02Y C02N C02C 117.5(17) . . ?
C02L C02Y C02N 120.6(18) . . ?
C02L C02Y H02Y 119.7 . . ?
C02N C02Y H02Y 119.7 . . ?
C02J C031 H031 118.5 . . ?
C02K C031 C02J 122.9(17) . . ?
C02K C031 H031 118.5 . . ?
C02C C036 H036 117.1 . . ?
C038 C036 C02C 126(2) . . ?
C038 C036 H036 117.1 . . ?
C036 C038 H038 120.6 . . ?
C039 C038 C036 119(3) . . ?
C039 C038 H038 120.6 . . ?
C038 C039 H039 119.0 . . ?
C038 C039 C03E 122(3) . . ?
C03E C039 H039 119.0 . . ?
C039 C03E H03E 121.6 . . ?
C039 C03E C03F 117(3) . . ?
C03F C03E H03E 121.6 . . ?
C02C C03F C03E 126(3) . . ?
C02C C03F H03F 117.0 . . ?
C03E C03F H03F 117.0 . . ?
C0AA S007 C02A 101.9(9) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C3 120.2(18) . . ?
C3 C1 H1 119.9 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C020 120(2) . . ?
C020 C2 H2 119.8 . . ?
C1 C3 H3 120.0 . . ?
C1 C3 C02S 119.9(18) . . ?
C02S C3 H3 120.0 . . ?
C013 C5 H5 115.4 . . ?
C0AA C5 H5 115.4 . . ?
C0AA C5 C013 129.2(17) . . ?
C013 C00Q H00Q 119.1 . . ?
C013 C00Q C022 121.9(19) . . ?
C022 C00Q H00Q 119.1 . . ?
O00M C013 C5 117.0(17) . . ?
O00M C013 C00Q 126.1(17) . . ?
C00Q C013 C5 116.6(17) . . ?
C01R C01J C01Q 120.1(15) . . ?
C037 C01J C01Q 123.8(17) . . ?
C037 C01J C01R 116.1(16) . . ?
C02G C01Q C01J 121.8(16) . . ?
C02G C01Q C035 117.4(15) . . ?
C035 C01Q C01J 120.8(17) . . ?
C01J C01R H01R 120.2 . . ?
C02D C01R C01J 119.6(16) . . ?
C02D C01R H01R 120.2 . . ?
C2 C020 H020 120.1 . . ?
C02M C020 C2 119.8(19) . . ?
C02M C020 H020 120.1 . . ?
C029 C021 H021 120.8 . . ?
C029 C021 C02A 118.4(17) . . ?
C02A C021 H021 120.8 . . ?
C00Q C022 C03A 117(2) . . ?
C02D C022 C00Q 121(2) . . ?
C02D C022 C03A 121.3(19) . . ?
C02P C023 H023 119.8 . . ?
C03B C023 H023 119.8 . . ?
C03B C023 C02P 120.4(18) . . ?
C021 C029 H029 121.5 . . ?
C021 C029 C03B 117.1(19) . . ?
C03B C029 H029 121.5 . . ?
C021 C02A S007 119.8(14) . . ?
C02P C02A S007 118.0(15) . . ?
C02P C02A C021 122.1(18) . . ?
C01R C02D H02D 119.2 . . ?
C022 C02D C01R 121.5(19) . . ?
C022 C02D H02D 119.2 . . ?
C01Q C02G H02G 119.3 . . ?
C02R C02G C01Q 121.3(16) . . ?
C02R C02G H02G 119.3 . . ?
C020 C02M C02S 120.8(16) . . ?
C020 C02M C0AA 121.9(17) . . ?
C02S C02M C0AA 117.3(15) . . ?
C023 C02P H02P 120.6 . . ?
C02A C02P C023 118.8(19) . . ?
C02A C02P H02P 120.6 . . ?
C02G C02R H02R 120.4 . . ?
C02G C02R C032 119.1(17) . . ?
C032 C02R H02R 120.4 . . ?
C3 C02S H02S 120.5 . . ?
C02M C02S C3 118.9(18) . . ?
C02M C02S H02S 120.5 . . ?
C02R C032 H032 119.1 . . ?
C034 C032 C02R 121.8(17) . . ?
C034 C032 H032 119.1 . . ?
C032 C034 H034 119.9 . . ?
C032 C034 C035 120.1(18) . . ?
C035 C034 H034 119.9 . . ?
C01Q C035 H035 120.0 . . ?
C034 C035 C01Q 120.0(18) . . ?
C034 C035 H035 120.0 . . ?
C01J C037 H037 118.4 . . ?
C01J C037 C03A 123.3(19) . . ?
C03A C037 H037 118.4 . . ?
C022 C03A C037 118.2(18) . . ?
C022 C03A H03A 120.9 . . ?
C037 C03A H03A 120.9 . . ?
C023 C03B Br04 122.1(14) . . ?
C023 C03B C029 123.1(18) . . ?
C029 C03B Br04 114.8(15) . . ?
C5 C0AA S007 120.9(14) . . ?
C5 C0AA C02M 118.1(17) . . ?
C02M C0AA S007 120.1(14) . . ?

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
Br01 C00C C00N C00F 176.4(11) . . . . ?
Br01 C00C C012 C2AA -178.3(12) . . . . ?
S006 C00O C014 C01A 9.3(19) . . . . ?
S006 C1AA C2AA C012 179.5(12) . . . . ?
O00D C00Z C017 C01D 173.7(14) . . . . ?
O00D C00Z C027 C02H -172.4(13) . . . . ?
C00C C012 C2AA C1AA 3(2) . . . . ?
C00F C1AA C2AA C012 -3(2) . . . . ?
C00I C00O C014 C01A -175.2(13) . . . . ?
C00I C01L C033 C01G -1(3) . . . . ?
C00N C00C C012 C2AA -1(2) . . . . ?
C00N C00F C1AA S006 178.5(12) . . . . ?
C00N C00F C1AA C2AA 1(2) . . . . ?
C00O S006 C1AA C00F 125.1(12) . . . . ?
C00O S006 C1AA C2AA -57.1(15) . . . . ?
C00O C00I C01L C033 175.5(14) . . . . ?
C00O C00I C01T C018 -173.9(13) . . . . ?
C00O C014 C01A O009 -2(3) . . . . ?
C00O C014 C01A O00D -177.1(13) . . . . ?
C00Z O00D C01A O009 5(2) . . . . ?
C00Z O00D C01A C014 -178.9(13) . . . . ?
C00Z C017 C01D C01K -1(3) . . . . ?
C00Z C027 C02H C01K -2(2) . . . . ?
C012 C00C C00N C00F -1(2) . . . . ?
C017 C00Z C027 C02H 2(2) . . . . ?
C017 C01D C01K C01I 179.7(14) . . . . ?
C017 C01D C01K C02H 2(2) . . . . ?
C018 C01G C033 C01L 0(3) . . . . ?
C01A O00D C00Z C017 81.9(19) . . . . ?
C01A O00D C00Z C027 -103.4(16) . . . . ?
C01D C01K C02H C027 0(2) . . . . ?
C01G C018 C01T C00I -2(2) . . . . ?
C01I C01K C02H C027 -178.1(15) . . . . ?
C01I C02V C030 C02Q -6(4) . . . . ?
C01K C01I C02E C01Z 179.0(16) . . . . ?
C01K C01I C02V C030 -178.0(18) . . . . ?
C01L C00I C00O S006 125.7(12) . . . . ?
C01L C00I C00O C014 -49.9(19) . . . . ?
C01L C00I C01T C018 1(2) . . . . ?
C01T C00I C00O S006 -59.3(15) . . . . ?
C01T C00I C00O C014 125.1(14) . . . . ?
C01T C00I C01L C033 0(2) . . . . ?
C01T C018 C01G C033 1(3) . . . . ?
C01Z C02Q C030 C02V 8(3) . . . . ?
C027 C00Z C017 C01D -1(3) . . . . ?
C02E C01I C01K C01D 32(2) . . . . ?
C02E C01I C01K C02H -149.9(17) . . . . ?
C02E C01I C02V C030 3(3) . . . . ?
C02E C01Z C02Q C030 -7(3) . . . . ?
C02Q C01Z C02E C01I 5(3) . . . . ?
C02V C01I C01K C01D -146.0(18) . . . . ?
C02V C01I C01K C02H 32(2) . . . . ?
C02V C01I C02E C01Z -3(3) . . . . ?
C1AA S006 C00O C00I -18.6(11) . . . . ?
C1AA S006 C00O C014 157.0(11) . . . . ?
C1AA C00F C00N C00C 1(2) . . . . ?
Br02 C00L C011 C00J 177.9(11) . . . . ?
Br02 C00L C019 C00P -178.7(12) . . . . ?
S005 C00H C00J C011 -174.9(11) . . . . ?
S005 C00H C00P C019 174.1(12) . . . . ?
O00A C00S C00V C015 2(3) . . . . ?
O00B C00S C00V C015 -178.6(14) . . . . ?
O00B C00X C016 C01V -176.9(14) . . . . ?
O00B C00X C02Z C02T 177.0(17) . . . . ?
C00H S005 C015 C00R -2.7(12) . . . . ?
C00H S005 C015 C00V 176.3(12) . . . . ?
C00H C00J C011 C00L 0(2) . . . . ?
C00H C00P C019 C00L 2(3) . . . . ?
C00J C00H C00P C019 0(2) . . . . ?
C00P C00H C00J C011 -1(2) . . . . ?
C00S O00B C00X C016 -95.6(17) . . . . ?
C00S O00B C00X C02Z 88(2) . . . . ?
C00S C00V C015 S005 2(2) . . . . ?
C00S C00V C015 C00R -179.2(14) . . . . ?
C00W C01X C02O C02U -178.2(16) . . . . ?
C00W C01X C02X C03D 179(2) . . . . ?
C00W C02T C02Z C00X -2(3) . . . . ?
C00X O00B C00S O00A 4(2) . . . . ?
C00X O00B C00S C00V -175.5(13) . . . . ?
C00X C016 C01V C00W 1(3) . . . . ?
C010 C00R C015 S005 -70.9(18) . . . . ?
C010 C00R C015 C00V 110.0(18) . . . . ?
C010 C00R C02F C01M -1(2) . . . . ?
C010 C00U C02B C01M 3(3) . . . . ?
C011 C00L C019 C00P -3(2) . . . . ?
C015 S005 C00H C00J -68.9(13) . . . . ?
C015 S005 C00H C00P 117.0(13) . . . . ?
C015 C00R C010 C00U -172.7(15) . . . . ?
C015 C00R C02F C01M 173.6(14) . . . . ?
C016 C00X C02Z C02T 1(3) . . . . ?
C019 C00L C011 C00J 2(2) . . . . ?
C01V C00W C01X C02O -12(2) . . . . ?
C01V C00W C01X C02X 169.4(17) . . . . ?
C01V C00W C02T C02Z 2(3) . . . . ?
C01X C00W C01V C016 -176.1(15) . . . . ?
C01X C00W C02T C02Z 176.1(18) . . . . ?
C01X C02O C02U C03C -1(3) . . . . ?
C01X C02X C03D C03C 0(4) . . . . ?
C02B C00U C010 C00R -2(3) . . . . ?
C02B C01M C02F C00R 1(2) . . . . ?
C02F C00R C010 C00U 1(2) . . . . ?
C02F C00R C015 S005 115.3(13) . . . . ?
C02F C00R C015 C00V -63.8(19) . . . . ?
C02F C01M C02B C00U -3(3) . . . . ?
C02O C01X C02X C03D 0(3) . . . . ?
C02O C02U C03C C03D 0(3) . . . . ?
C02T C00W C01V C016 -2(3) . . . . ?
C02T C00W C01X C02O 174.3(18) . . . . ?
C02T C00W C01X C02X -4(3) . . . . ?
C02U C03C C03D C02X 0(4) . . . . ?
C02X C01X C02O C02U 1(3) . . . . ?
C02Z C00X C016 C01V -1(3) . . . . ?
Br03 C01H C01O C028 179.7(12) . . . . ?
Br03 C01H C024 C01S 179.6(12) . . . . ?
S008 C01B C01S C024 173.8(13) . . . . ?
S008 C01B C028 C01O -175.2(12) . . . . ?
O00E C01C C01N C01P 179.4(14) . . . . ?
O00E C02K C02L C02Y -179.0(17) . . . . ?
O00E C02K C031 C02J 178.3(16) . . . . ?
O00G C01C C01N C01P -2(3) . . . . ?
C00Y C01E C01P S008 -114.9(15) . . . . ?
C00Y C01E C01P C01N 67.9(19) . . . . ?
C00Y C01E C026 C01F -3(2) . . . . ?
C00Y C01U C025 C01F -3(3) . . . . ?
C01B S008 C01P C01E 7.9(14) . . . . ?
C01B S008 C01P C01N -175.1(13) . . . . ?
C01B C01S C024 C01H -1(3) . . . . ?
C01C O00E C02K C02L -90(2) . . . . ?
C01C O00E C02K C031 93(2) . . . . ?
C01C C01N C01P S008 0(2) . . . . ?
C01C C01N C01P C01E 177.4(14) . . . . ?
C01E C00Y C01U C025 2(3) . . . . ?
C01H C01O C028 C01B 3(2) . . . . ?
C01O C01H C024 C01S 4(2) . . . . ?
C01P S008 C01B C01S 67.1(16) . . . . ?
C01P S008 C01B C028 -117.6(12) . . . . ?
C01P C01E C026 C01F 177.9(13) . . . . ?
C01S C01B C028 C01O 0(2) . . . . ?
C01U C00Y C01E C01P -179.6(15) . . . . ?
C01U C00Y C01E C026 2(3) . . . . ?
C024 C01H C01O C028 -5(2) . . . . ?
C025 C01F C026 C01E 2(2) . . . . ?
C026 C01E C01P S008 63.7(17) . . . . ?
C026 C01E C01P C01N -113.5(16) . . . . ?
C026 C01F C025 C01U 1(3) . . . . ?
C028 C01B C01S C024 -1(3) . . . . ?
C02C C02N C02Y C02L -178.8(18) . . . . ?
C02C C036 C038 C039 4(4) . . . . ?
C02J C02N C02Y C02L 1(3) . . . . ?
C02K O00E C01C O00G 0(3) . . . . ?
C02K O00E C01C C01N 179.0(15) . . . . ?
C02K C02L C02Y C02N 1(3) . . . . ?
C02L C02K C031 C02J 1(3) . . . . ?
C02N C02C C036 C038 180(2) . . . . ?
C02N C02C C03F C03E 176(3) . . . . ?
C02N C02J C031 C02K 1(3) . . . . ?
C031 C02J C02N C02C 178.1(17) . . . . ?
C031 C02J C02N C02Y -2(3) . . . . ?
C031 C02K C02L C02Y -1(3) . . . . ?
C036 C02C C02N C02J 9(3) . . . . ?
C036 C02C C02N C02Y -170.8(18) . . . . ?
C036 C02C C03F C03E -5(4) . . . . ?
C036 C038 C039 C03E -3(5) . . . . ?
C038 C039 C03E C03F -2(6) . . . . ?
C039 C03E C03F C02C 6(5) . . . . ?
C03F C02C C02N C02J -172(2) . . . . ?
C03F C02C C02N C02Y 8(3) . . . . ?
C03F C02C C036 C038 0(3) . . . . ?
S007 C02A C02P C023 -178.8(11) . . . . ?
C1 C2 C020 C02M 0(3) . . . . ?
C1 C3 C02S C02M 0(3) . . . . ?
C2 C1 C3 C02S -1(3) . . . . ?
C2 C020 C02M C02S -1(3) . . . . ?
C2 C020 C02M C0AA 179.1(17) . . . . ?
C3 C1 C2 C020 1(3) . . . . ?
C00Q C022 C02D C01R 178.0(19) . . . . ?
C00Q C022 C03A C037 -175.5(19) . . . . ?
C013 C5 C0AA S007 8(3) . . . . ?
C013 C5 C0AA C02M 176.5(17) . . . . ?
C013 C00Q C022 C02D 98(3) . . . . ?
C013 C00Q C022 C03A -86(3) . . . . ?
C01J C01Q C02G C02R -177.4(17) . . . . ?
C01J C01Q C035 C034 174.8(17) . . . . ?
C01J C01R C02D C022 -3(3) . . . . ?
C01J C037 C03A C022 -2(3) . . . . ?
C01Q C01J C01R C02D -177.1(16) . . . . ?
C01Q C01J C037 C03A 179.6(18) . . . . ?
C01Q C02G C02R C032 -1(3) . . . . ?
C01R C01J C01Q C02G -32(2) . . . . ?
C01R C01J C01Q C035 149.0(17) . . . . ?
C01R C01J C037 C03A 1(3) . . . . ?
C020 C02M C02S C3 1(3) . . . . ?
C020 C02M C0AA S007 52(2) . . . . ?
C020 C02M C0AA C5 -117(2) . . . . ?
C021 C029 C03B Br04 177.9(11) . . . . ?
C021 C029 C03B C023 0(2) . . . . ?
C021 C02A C02P C023 -2(2) . . . . ?
C022 C00Q C013 O00M 3(3) . . . . ?
C022 C00Q C013 C5 178(2) . . . . ?
C029 C021 C02A S007 179.2(11) . . . . ?
C029 C021 C02A C02P 2(2) . . . . ?
C02A S007 C0AA C5 -166.7(16) . . . . ?
C02A S007 C0AA C02M 24.6(16) . . . . ?
C02A C021 C029 C03B -1(2) . . . . ?
C02D C022 C03A C037 1(3) . . . . ?
C02G C01Q C035 C034 -4(3) . . . . ?
C02G C02R C032 C034 3(3) . . . . ?
C02P C023 C03B Br04 -177.3(11) . . . . ?
C02P C023 C03B C029 1(2) . . . . ?
C02R C032 C034 C035 -6(3) . . . . ?
C02S C02M C0AA S007 -127.7(15) . . . . ?
C02S C02M C0AA C5 63(2) . . . . ?
C032 C034 C035 C01Q 6(3) . . . . ?
C035 C01Q C02G C02R 1(3) . . . . ?
C037 C01J C01Q C02G 149.3(19) . . . . ?
C037 C01J C01Q C035 -29(3) . . . . ?
C037 C01J C01R C02D 1(3) . . . . ?
C03A C022 C02D C01R 2(3) . . . . ?
C03B C023 C02P C02A 0(2) . . . . ?
C0AA S007 C02A C021 55.4(14) . . . . ?
C0AA S007 C02A C02P -127.3(13) . . . . ?
C0AA C5 C013 O00M -14(3) . . . . ?
C0AA C5 C013 C00Q 171(2) . . . . ?
C0AA C02M C02S C3 -179.1(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
