# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_qiuyf_0725
_database_code_depnum_ccdc_archive 'CCDC 1913985'
loop_
_audit_author_name
_audit_author_address
'Yi-Feng Qiu'
;Northwest Normal University
China
;
_audit_update_record             
;
2019-05-05 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;
_audit_creation_date             2018-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 Br I N O3 S'
_chemical_formula_sum            'C28 H23 Br I N O3 S'
_chemical_formula_weight         660.34
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   14.8474(5)
_cell_length_b                   30.0430(15)
_cell_length_c                   26.3798(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11767.0(8)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      23.1560
_cell_measurement_theta_min      3.6500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5216
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.1276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29148
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.374
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   21.00   61.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -99.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega  -47.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -19.0000  -90.0000 113
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0168200000
_diffrn_orient_matrix_UB_12      -0.0217318000
_diffrn_orient_matrix_UB_13      0.0045512000
_diffrn_orient_matrix_UB_21      0.0438818000
_diffrn_orient_matrix_UB_22      -0.0088600000
_diffrn_orient_matrix_UB_23      -0.0033912000
_diffrn_orient_matrix_UB_31      0.0085988000
_diffrn_orient_matrix_UB_32      0.0026290000
_diffrn_orient_matrix_UB_33      0.0262738000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6211
_reflns_number_total             11570
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         11570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      0.978
_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)+(0.0126P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.1049
_refine_special_details          ?
_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:
 C2(H2), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B), C6(H6A,H6B), C29(H29A,H29B), C33(H33A,H33B),
 C56(H56A,H56B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C17(H17), C18(H18), C20(H20),
 C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C35(H35), C36(H36), C37(H37),
  C38(H38), C40(H40), C44(H44), C45(H45), C47(H47), C48(H48), C50(H50),
 C51(H51), C53(H53), C54(H54)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I1 I 0.55353(3) 0.58300(2) 0.68288(2) 0.05982(19) Uani 1 1 d . . . . .
Br1 Br 0.27035(7) 0.54570(3) 0.20543(3) 0.0856(4) Uani 1 1 d . . . . .
S1 S 0.42685(11) 0.70273(6) 0.56884(6) 0.0361(4) Uani 1 1 d . . . . .
O1 O 0.4722(3) 0.66098(16) 0.39311(14) 0.0450(13) Uani 1 1 d . . . . .
O2 O 0.3382(3) 0.70101(16) 0.54668(15) 0.0459(13) Uani 1 1 d . . . . .
O3 O 0.4372(3) 0.70565(15) 0.62293(12) 0.0416(13) Uani 1 1 d . . . . .
N1 N 0.4786(3) 0.65728(18) 0.55099(15) 0.0288(13) Uani 1 1 d . . . . .
C1 C 0.5692(4) 0.6494(2) 0.5724(2) 0.0347(17) Uani 1 1 d . . . . .
H1A H 0.5713 0.6592 0.6074 0.042 Uiso 1 1 calc R . . . .
H1B H 0.6139 0.6660 0.5533 0.042 Uiso 1 1 calc R . . . .
C2 C 0.5883(4) 0.5999(2) 0.56912(19) 0.0306(16) Uani 1 1 d . . . . .
H2 H 0.6508 0.5946 0.5795 0.037 Uiso 1 1 calc R . . . .
C3 C 0.5760(4) 0.5833(2) 0.51450(19) 0.0270(15) Uani 1 1 d . . . . .
C4 C 0.5256(4) 0.6072(2) 0.48128(19) 0.0252(15) Uani 1 1 d . . . . .
C5 C 0.4790(4) 0.6503(2) 0.49545(18) 0.0315(16) Uani 1 1 d . . . . .
H5A H 0.5097 0.6750 0.4792 0.038 Uiso 1 1 calc R . . . .
H5B H 0.4175 0.6497 0.4831 0.038 Uiso 1 1 calc R . . . .
C6 C 0.5260(4) 0.5732(2) 0.60363(19) 0.0431(19) Uani 1 1 d . . . . .
H6A H 0.5322 0.5418 0.5957 0.052 Uiso 1 1 calc R . . . .
H6B H 0.4641 0.5817 0.5968 0.052 Uiso 1 1 calc R . . . .
C7 C 0.6200(4) 0.5427(2) 0.4990(2) 0.0271(15) Uani 1 1 d . . . . .
C8 C 0.6742(5) 0.5164(2) 0.5312(2) 0.0414(18) Uani 1 1 d . . . . .
H8 H 0.6819 0.5251 0.5647 0.050 Uiso 1 1 calc R . . . .
C9 C 0.7154(5) 0.4790(3) 0.5148(3) 0.053(2) Uani 1 1 d . . . . .
H9 H 0.7491 0.4620 0.5374 0.064 Uiso 1 1 calc R . . . .
C10 C 0.7079(5) 0.4655(3) 0.4645(3) 0.053(2) Uani 1 1 d . . . . .
H10 H 0.7369 0.4399 0.4535 0.063 Uiso 1 1 calc R . . . .
C11 C 0.6578(5) 0.4901(2) 0.4315(2) 0.0413(18) Uani 1 1 d . . . . .
H11 H 0.6528 0.4810 0.3980 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6137(4) 0.5288(2) 0.4473(2) 0.0296(16) Uani 1 1 d . . . . .
C13 C 0.5593(4) 0.5539(2) 0.4144(2) 0.0351(17) Uani 1 1 d . . . . .
H13 H 0.5518 0.5442 0.3812 0.042 Uiso 1 1 calc R . . . .
C14 C 0.5166(4) 0.5926(2) 0.4295(2) 0.0274(15) Uani 1 1 d . . . . .
C15 C 0.4701(5) 0.6209(2) 0.3909(2) 0.0339(17) Uani 1 1 d . . . . .
C16 C 0.4242(4) 0.5990(2) 0.3465(2) 0.0292(16) Uani 1 1 d . . . . .
C17 C 0.4225(4) 0.6237(2) 0.30156(19) 0.0297(16) Uani 1 1 d . . . . .
H17 H 0.4511 0.6512 0.2998 0.036 Uiso 1 1 calc R . . . .
C18 C 0.3774(5) 0.6067(2) 0.2596(2) 0.0425(19) Uani 1 1 d . . . . .
H18 H 0.3766 0.6225 0.2292 0.051 Uiso 1 1 calc R . . . .
C19 C 0.3344(5) 0.5667(2) 0.2632(2) 0.0427(19) Uani 1 1 d . . . . .
C20 C 0.3351(5) 0.5416(2) 0.3072(2) 0.053(2) Uani 1 1 d . . . . .
H20 H 0.3055 0.5144 0.3090 0.064 Uiso 1 1 calc R . . . .
C21 C 0.3813(4) 0.5585(2) 0.3485(2) 0.0390(18) Uani 1 1 d . . . . .
H21 H 0.3834 0.5421 0.3783 0.047 Uiso 1 1 calc R . . . .
C22 C 0.4863(4) 0.7469(2) 0.5408(2) 0.0283(15) Uani 1 1 d . . . . .
C23 C 0.5618(4) 0.7647(2) 0.5645(2) 0.0343(17) Uani 1 1 d . . . . .
H23 H 0.5791 0.7544 0.5963 0.041 Uiso 1 1 calc R . . . .
C24 C 0.6110(4) 0.7978(2) 0.5408(2) 0.0360(17) Uani 1 1 d . . . . .
H24 H 0.6630 0.8085 0.5562 0.043 Uiso 1 1 calc R . . . .
C25 C 0.5847(4) 0.8153(2) 0.4946(2) 0.0371(18) Uani 1 1 d . . . . .
C26 C 0.5093(5) 0.7973(2) 0.4714(2) 0.0373(18) Uani 1 1 d . . . . .
H26 H 0.4916 0.8083 0.4400 0.045 Uiso 1 1 calc R . . . .
C27 C 0.4594(4) 0.7636(2) 0.4937(2) 0.0363(18) Uani 1 1 d . . . . .
H27 H 0.4087 0.7522 0.4775 0.044 Uiso 1 1 calc R . . . .
C28 C 0.6364(5) 0.8519(2) 0.4697(2) 0.055(2) Uani 1 1 d . . . . .
H28A H 0.6973 0.8424 0.4641 0.083 Uiso 1 1 calc GR . . . .
H28B H 0.6362 0.8777 0.4912 0.083 Uiso 1 1 calc GR . . . .
H28C H 0.6089 0.8591 0.4378 0.083 Uiso 1 1 calc GR . . . .
I2 I 0.33575(4) 0.94105(2) 0.35106(2) 0.06236(18) Uani 1 1 d . . . . .
Br2 Br 0.82659(5) 0.61759(3) 0.50833(2) 0.0475(2) Uani 1 1 d . . . . .
S2 S 0.28136(11) 0.77008(7) 0.36398(6) 0.0346(4) Uani 1 1 d . . . . .
O4 O 0.5933(3) 0.69700(15) 0.30544(13) 0.0345(11) Uani 1 1 d . . . . .
O5 O 0.3065(3) 0.73493(17) 0.39842(13) 0.0465(14) Uani 1 1 d . . . . .
O6 O 0.2307(3) 0.80716(17) 0.38162(14) 0.0448(13) Uani 1 1 d . . . . .
N2 N 0.3749(3) 0.79060(17) 0.34214(16) 0.0258(12) Uani 1 1 d . . . . .
C29 C 0.3695(4) 0.8276(2) 0.30538(19) 0.0268(15) Uani 1 1 d . . . . .
H29A H 0.3121 0.8427 0.3086 0.032 Uiso 1 1 calc R . . . .
H29B H 0.3746 0.8162 0.2711 0.032 Uiso 1 1 calc R . . . .
C30 C 0.4452(4) 0.8593(2) 0.31622(19) 0.0223(14) Uani 1 1 d . . . . .
H30 H 0.4507 0.8802 0.2878 0.027 Uiso 1 1 calc R . . . .
C31 C 0.5340(4) 0.8352(2) 0.32301(18) 0.0217(14) Uani 1 1 d . . . . .
C32 C 0.5372(4) 0.7901(2) 0.32966(18) 0.0216(14) Uani 1 1 d . . . . .
C33 C 0.4524(4) 0.7617(2) 0.3311(2) 0.0293(16) Uani 1 1 d . . . . .
H33A H 0.4438 0.7470 0.2987 0.035 Uiso 1 1 calc R . . . .
H33B H 0.4579 0.7390 0.3571 0.035 Uiso 1 1 calc R . . . .
C34 C 0.6141(4) 0.8609(2) 0.32197(19) 0.0239(14) Uani 1 1 d . . . . .
C35 C 0.6154(4) 0.9076(2) 0.31245(19) 0.0300(16) Uani 1 1 d . . . . .
H35 H 0.5615 0.9229 0.3083 0.036 Uiso 1 1 calc R . . . .
C36 C 0.6943(5) 0.9297(2) 0.3094(2) 0.0443(19) Uani 1 1 d . . . . .
H36 H 0.6932 0.9601 0.3025 0.053 Uiso 1 1 calc R . . . .
C37 C 0.7773(5) 0.9090(3) 0.3160(2) 0.0459(19) Uani 1 1 d . . . . .
H37 H 0.8303 0.9253 0.3135 0.055 Uiso 1 1 calc R . . . .
C38 C 0.7805(4) 0.8645(2) 0.3263(2) 0.0352(17) Uani 1 1 d . . . . .
H38 H 0.8356 0.8505 0.3313 0.042 Uiso 1 1 calc R . . . .
C39 C 0.6987(4) 0.8397(2) 0.32943(19) 0.0273(16) Uani 1 1 d . . . . .
C40 C 0.6996(4) 0.7931(2) 0.33833(18) 0.0258(15) Uani 1 1 d . . . . .
H40 H 0.7541 0.7790 0.3448 0.031 Uiso 1 1 calc R . . . .
C41 C 0.6222(4) 0.7684(2) 0.33762(18) 0.0233(14) Uani 1 1 d . . . . .
C42 C 0.6287(4) 0.7189(2) 0.3387(2) 0.0258(15) Uani 1 1 d . . . . .
C43 C 0.6817(4) 0.6967(2) 0.3802(2) 0.0229(14) Uani 1 1 d . . . . .
C44 C 0.6991(4) 0.7169(2) 0.4266(2) 0.0301(16) Uani 1 1 d . . . . .
H44 H 0.6817 0.7462 0.4322 0.036 Uiso 1 1 calc R . . . .
C45 C 0.7426(4) 0.6931(3) 0.4648(2) 0.0349(18) Uani 1 1 d . . . . .
H45 H 0.7541 0.7066 0.4959 0.042 Uiso 1 1 calc R . . . .
C46 C 0.7684(4) 0.6502(2) 0.4564(2) 0.0331(17) Uani 1 1 d . . . . .
C47 C 0.7519(4) 0.6292(2) 0.4109(2) 0.0371(18) Uani 1 1 d . . . . .
H47 H 0.7695 0.5999 0.4058 0.044 Uiso 1 1 calc R . . . .
C48 C 0.7086(4) 0.6527(2) 0.3731(2) 0.0356(17) Uani 1 1 d . . . . .
H48 H 0.6971 0.6388 0.3422 0.043 Uiso 1 1 calc R . . . .
C49 C 0.2208(4) 0.7469(2) 0.3127(2) 0.0324(16) Uani 1 1 d . . . . .
C50 C 0.1636(4) 0.7730(2) 0.2845(2) 0.0398(18) Uani 1 1 d . . . . .
H50 H 0.1548 0.8027 0.2929 0.048 Uiso 1 1 calc R . . . .
C51 C 0.1192(4) 0.7547(3) 0.2435(2) 0.0393(18) Uani 1 1 d . . . . .
H51 H 0.0813 0.7726 0.2243 0.047 Uiso 1 1 calc R . . . .
C52 C 0.1294(5) 0.7107(3) 0.2302(2) 0.045(2) Uani 1 1 d . . . . .
C53 C 0.1880(5) 0.6845(3) 0.2592(2) 0.053(2) Uani 1 1 d . . . . .
H53 H 0.1965 0.6547 0.2509 0.064 Uiso 1 1 calc R . . . .
C54 C 0.2337(4) 0.7027(2) 0.3005(2) 0.0403(18) Uani 1 1 d . . . . .
H54 H 0.2725 0.6852 0.3197 0.048 Uiso 1 1 calc R . . . .
C55 C 0.0786(5) 0.6907(3) 0.1866(2) 0.061(2) Uani 1 1 d . . . . .
H55A H 0.0889 0.7081 0.1566 0.092 Uiso 1 1 calc GR . . . .
H55B H 0.0154 0.6905 0.1942 0.092 Uiso 1 1 calc GR . . . .
H55C H 0.0989 0.6608 0.1810 0.092 Uiso 1 1 calc GR . . . .
C56 C 0.4247(4) 0.8856(2) 0.3646(2) 0.0347(17) Uani 1 1 d . . . . .
H56A H 0.4807 0.8965 0.3789 0.042 Uiso 1 1 calc R . . . .
H56B H 0.3973 0.8658 0.3893 0.042 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
I1 C6 2.150(5) . ?
Br1 C19 1.903(6) . ?
S1 O2 1.441(4) . ?
S1 O3 1.438(4) . ?
S1 N1 1.636(5) . ?
S1 C22 1.758(6) . ?
O1 C15 1.206(7) . ?
N1 C1 1.477(7) . ?
N1 C5 1.480(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.517(8) . ?
C2 H2 0.9800 . ?
C2 C3 1.535(7) . ?
C2 C6 1.526(8) . ?
C3 C4 1.357(7) . ?
C3 C7 1.442(8) . ?
C4 C5 1.517(8) . ?
C4 C14 1.440(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.413(8) . ?
C7 C12 1.428(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.350(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.398(8) . ?
C12 C13 1.406(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(8) . ?
C14 C15 1.495(8) . ?
C15 C16 1.507(8) . ?
C16 C17 1.400(7) . ?
C16 C21 1.373(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.365(9) . ?
C19 C20 1.384(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(8) . ?
C22 C27 1.397(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(8) . ?
C25 C26 1.385(8) . ?
C25 C28 1.493(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(9) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
I2 C56 2.156(6) . ?
Br2 C46 1.893(6) . ?
S2 O5 1.442(4) . ?
S2 O6 1.423(5) . ?
S2 N2 1.626(5) . ?
S2 C49 1.767(6) . ?
O4 C42 1.216(6) . ?
N2 C29 1.477(7) . ?
N2 C33 1.470(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.502(7) . ?
C30 H30 0.9800 . ?
C30 C31 1.515(7) . ?
C30 C56 1.531(7) . ?
C31 C32 1.369(8) . ?
C31 C34 1.417(8) . ?
C32 C33 1.521(8) . ?
C32 C41 1.436(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.425(8) . ?
C34 C39 1.422(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.349(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.392(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.362(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.428(8) . ?
C39 C40 1.419(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.368(8) . ?
C41 C42 1.491(8) . ?
C42 C43 1.503(8) . ?
C43 C44 1.390(7) . ?
C43 C48 1.396(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.392(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.365(9) . ?
C46 C47 1.376(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.380(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.374(8) . ?
C49 C54 1.381(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.380(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.376(10) . ?
C52 C53 1.401(9) . ?
C52 C55 1.501(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.395(8) . ?
C54 H54 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?

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
O2 S1 N1 106.4(3) . . ?
O2 S1 C22 108.4(3) . . ?
O3 S1 O2 120.2(3) . . ?
O3 S1 N1 106.6(3) . . ?
O3 S1 C22 108.6(3) . . ?
N1 S1 C22 105.8(3) . . ?
C1 N1 S1 116.8(4) . . ?
C1 N1 C5 110.6(5) . . ?
C5 N1 S1 113.9(4) . . ?
N1 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
N1 C1 C2 107.8(5) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
C1 C2 H2 108.8 . . ?
C1 C2 C3 110.4(5) . . ?
C1 C2 C6 111.6(5) . . ?
C3 C2 H2 108.8 . . ?
C6 C2 H2 108.8 . . ?
C6 C2 C3 108.5(5) . . ?
C4 C3 C2 120.0(6) . . ?
C4 C3 C7 120.8(5) . . ?
C7 C3 C2 119.1(5) . . ?
C3 C4 C5 123.0(5) . . ?
C3 C4 C14 120.2(6) . . ?
C14 C4 C5 116.8(5) . . ?
N1 C5 C4 111.5(5) . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
I1 C6 H6A 109.0 . . ?
I1 C6 H6B 109.0 . . ?
C2 C6 I1 113.1(4) . . ?
C2 C6 H6A 109.0 . . ?
C2 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C3 124.1(5) . . ?
C8 C7 C12 116.6(6) . . ?
C12 C7 C3 119.2(5) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.1(6) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(7) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(6) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 119.8(6) . . ?
C11 C12 C13 122.0(6) . . ?
C13 C12 C7 118.1(6) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.4(5) . . ?
C14 C13 H13 118.8 . . ?
C4 C14 C15 121.1(6) . . ?
C13 C14 C4 119.1(6) . . ?
C13 C14 C15 119.6(5) . . ?
O1 C15 C14 121.5(6) . . ?
O1 C15 C16 119.1(6) . . ?
C14 C15 C16 119.3(6) . . ?
C17 C16 C15 115.8(6) . . ?
C21 C16 C15 124.6(6) . . ?
C21 C16 C17 119.6(6) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3(6) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(6) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 Br1 118.0(5) . . ?
C18 C19 C20 122.3(6) . . ?
C20 C19 Br1 119.7(5) . . ?
C19 C20 H20 121.2 . . ?
C21 C20 C19 117.7(6) . . ?
C21 C20 H20 121.2 . . ?
C16 C21 C20 121.6(6) . . ?
C16 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C23 C22 S1 120.4(5) . . ?
C23 C22 C27 119.5(6) . . ?
C27 C22 S1 120.1(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(6) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 118.0(6) . . ?
C24 C25 C28 121.5(6) . . ?
C26 C25 C28 120.6(6) . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.0(6) . . ?
C27 C26 H26 119.0 . . ?
C22 C27 H27 120.5 . . ?
C26 C27 C22 119.0(6) . . ?
C26 C27 H27 120.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 S2 N2 106.2(3) . . ?
O5 S2 C49 109.0(3) . . ?
O6 S2 O5 120.3(2) . . ?
O6 S2 N2 105.7(3) . . ?
O6 S2 C49 106.8(3) . . ?
N2 S2 C49 108.2(3) . . ?
C29 N2 S2 118.1(4) . . ?
C33 N2 S2 121.0(4) . . ?
C33 N2 C29 110.9(4) . . ?
N2 C29 H29A 110.1 . . ?
N2 C29 H29B 110.1 . . ?
N2 C29 C30 108.2(4) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
C29 C30 H30 108.9 . . ?
C29 C30 C31 111.8(5) . . ?
C29 C30 C56 109.7(5) . . ?
C31 C30 H30 108.9 . . ?
C31 C30 C56 108.7(4) . . ?
C56 C30 H30 108.9 . . ?
C32 C31 C30 121.2(6) . . ?
C32 C31 C34 120.9(6) . . ?
C34 C31 C30 117.9(5) . . ?
C31 C32 C33 122.1(6) . . ?
C31 C32 C41 119.9(6) . . ?
C41 C32 C33 118.0(5) . . ?
N2 C33 C32 108.7(5) . . ?
N2 C33 H33A 109.9 . . ?
N2 C33 H33B 109.9 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C31 C34 C35 123.4(6) . . ?
C31 C34 C39 119.6(6) . . ?
C39 C34 C35 117.0(6) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(6) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 118.7 . . ?
C35 C36 C37 122.7(7) . . ?
C37 C36 H36 118.7 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.7(7) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(7) . . ?
C39 C38 H38 120.2 . . ?
C34 C39 C38 120.6(6) . . ?
C40 C39 C34 118.2(6) . . ?
C40 C39 C38 121.1(6) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.7(6) . . ?
C41 C40 H40 119.2 . . ?
C32 C41 C42 120.8(6) . . ?
C40 C41 C32 119.6(6) . . ?
C40 C41 C42 119.1(6) . . ?
O4 C42 C41 119.8(5) . . ?
O4 C42 C43 120.8(6) . . ?
C41 C42 C43 119.3(5) . . ?
C44 C43 C42 123.1(6) . . ?
C44 C43 C48 118.6(6) . . ?
C48 C43 C42 118.1(5) . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(6) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(6) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 Br2 120.0(5) . . ?
C45 C46 C47 121.6(6) . . ?
C47 C46 Br2 118.4(5) . . ?
C46 C47 H47 120.7 . . ?
C46 C47 C48 118.7(6) . . ?
C48 C47 H47 120.7 . . ?
C43 C48 H48 119.3 . . ?
C47 C48 C43 121.3(6) . . ?
C47 C48 H48 119.3 . . ?
C50 C49 S2 120.3(6) . . ?
C50 C49 C54 120.5(6) . . ?
C54 C49 S2 119.1(5) . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.5(7) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.0 . . ?
C52 C51 C50 122.0(7) . . ?
C52 C51 H51 119.0 . . ?
C51 C52 C53 117.9(7) . . ?
C51 C52 C55 121.6(7) . . ?
C53 C52 C55 120.5(8) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.6(7) . . ?
C54 C53 H53 119.7 . . ?
C49 C54 C53 119.4(7) . . ?
C49 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
I2 C56 H56A 109.1 . . ?
I2 C56 H56B 109.1 . . ?
C30 C56 I2 112.5(4) . . ?
C30 C56 H56A 109.1 . . ?
C30 C56 H56B 109.1 . . ?
H56A C56 H56B 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
Br1 C19 C20 C21 -179.0(5) . . . . ?
S1 N1 C1 C2 157.5(4) . . . . ?
S1 N1 C5 C4 -178.5(4) . . . . ?
S1 C22 C23 C24 176.4(5) . . . . ?
S1 C22 C27 C26 -177.7(5) . . . . ?
O1 C15 C16 C17 27.2(9) . . . . ?
O1 C15 C16 C21 -149.2(7) . . . . ?
O2 S1 N1 C1 -175.2(4) . . . . ?
O2 S1 N1 C5 53.9(5) . . . . ?
O2 S1 C22 C23 160.7(5) . . . . ?
O2 S1 C22 C27 -21.0(6) . . . . ?
O3 S1 N1 C1 -45.9(5) . . . . ?
O3 S1 N1 C5 -176.7(4) . . . . ?
O3 S1 C22 C23 28.7(6) . . . . ?
O3 S1 C22 C27 -153.0(5) . . . . ?
N1 S1 C22 C23 -85.5(5) . . . . ?
N1 S1 C22 C27 92.8(5) . . . . ?
N1 C1 C2 C3 54.3(6) . . . . ?
N1 C1 C2 C6 -66.5(6) . . . . ?
C1 N1 C5 C4 47.7(7) . . . . ?
C1 C2 C3 C4 -20.6(8) . . . . ?
C1 C2 C3 C7 158.2(5) . . . . ?
C1 C2 C6 I1 -69.6(6) . . . . ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C2 C3 C4 C14 177.7(5) . . . . ?
C2 C3 C7 C8 0.5(9) . . . . ?
C2 C3 C7 C12 -175.8(5) . . . . ?
C3 C2 C6 I1 168.5(4) . . . . ?
C3 C4 C5 N1 -12.6(8) . . . . ?
C3 C4 C14 C13 0.5(9) . . . . ?
C3 C4 C14 C15 -173.1(6) . . . . ?
C3 C7 C8 C9 -178.9(6) . . . . ?
C3 C7 C12 C11 178.5(6) . . . . ?
C3 C7 C12 C13 -4.3(9) . . . . ?
C4 C3 C7 C8 179.3(6) . . . . ?
C4 C3 C7 C12 3.0(9) . . . . ?
C4 C14 C15 O1 31.7(10) . . . . ?
C4 C14 C15 C16 -152.0(5) . . . . ?
C5 N1 C1 C2 -70.2(6) . . . . ?
C5 C4 C14 C13 178.7(6) . . . . ?
C5 C4 C14 C15 5.1(8) . . . . ?
C6 C2 C3 C4 102.0(7) . . . . ?
C6 C2 C3 C7 -79.2(7) . . . . ?
C7 C3 C4 C5 -179.1(5) . . . . ?
C7 C3 C4 C14 -1.1(9) . . . . ?
C7 C8 C9 C10 1.9(11) . . . . ?
C7 C12 C13 C14 3.9(9) . . . . ?
C8 C7 C12 C11 2.0(9) . . . . ?
C8 C7 C12 C13 179.1(6) . . . . ?
C8 C9 C10 C11 -0.7(11) . . . . ?
C9 C10 C11 C12 0.2(11) . . . . ?
C10 C11 C12 C7 -0.9(10) . . . . ?
C10 C11 C12 C13 -177.9(6) . . . . ?
C11 C12 C13 C14 -179.0(6) . . . . ?
C12 C7 C8 C9 -2.5(10) . . . . ?
C12 C13 C14 C4 -2.0(9) . . . . ?
C12 C13 C14 C15 171.7(6) . . . . ?
C13 C14 C15 O1 -141.9(7) . . . . ?
C13 C14 C15 C16 34.4(9) . . . . ?
C14 C4 C5 N1 169.2(5) . . . . ?
C14 C15 C16 C17 -149.2(6) . . . . ?
C14 C15 C16 C21 34.4(9) . . . . ?
C15 C16 C17 C18 -176.8(6) . . . . ?
C15 C16 C21 C20 175.4(6) . . . . ?
C16 C17 C18 C19 1.2(10) . . . . ?
C17 C16 C21 C20 -0.8(10) . . . . ?
C17 C18 C19 Br1 177.9(5) . . . . ?
C17 C18 C19 C20 -1.1(12) . . . . ?
C18 C19 C20 C21 0.1(11) . . . . ?
C19 C20 C21 C16 0.9(11) . . . . ?
C21 C16 C17 C18 -0.3(10) . . . . ?
C22 S1 N1 C1 69.6(5) . . . . ?
C22 S1 N1 C5 -61.2(5) . . . . ?
C22 C23 C24 C25 3.1(9) . . . . ?
C23 C22 C27 C26 0.6(9) . . . . ?
C23 C24 C25 C26 -2.9(9) . . . . ?
C23 C24 C25 C28 178.2(6) . . . . ?
C24 C25 C26 C27 1.5(10) . . . . ?
C25 C26 C27 C22 -0.4(9) . . . . ?
C27 C22 C23 C24 -1.9(9) . . . . ?
C28 C25 C26 C27 -179.5(6) . . . . ?
Br2 C46 C47 C48 179.3(5) . . . . ?
S2 N2 C29 C30 142.7(4) . . . . ?
S2 N2 C33 C32 -160.1(3) . . . . ?
S2 C49 C50 C51 177.8(5) . . . . ?
S2 C49 C54 C53 -178.2(5) . . . . ?
O4 C42 C43 C44 -159.0(6) . . . . ?
O4 C42 C43 C48 15.9(9) . . . . ?
O5 S2 N2 C29 179.8(4) . . . . ?
O5 S2 N2 C33 37.4(5) . . . . ?
O5 S2 C49 C50 157.5(5) . . . . ?
O5 S2 C49 C54 -24.3(6) . . . . ?
O6 S2 N2 C29 -51.3(4) . . . . ?
O6 S2 N2 C33 166.3(4) . . . . ?
O6 S2 C49 C50 26.1(6) . . . . ?
O6 S2 C49 C54 -155.7(5) . . . . ?
N2 S2 C49 C50 -87.4(5) . . . . ?
N2 S2 C49 C54 90.8(6) . . . . ?
N2 C29 C30 C31 47.1(6) . . . . ?
N2 C29 C30 C56 -73.5(6) . . . . ?
C29 N2 C33 C32 55.0(6) . . . . ?
C29 C30 C31 C32 -13.7(7) . . . . ?
C29 C30 C31 C34 166.0(5) . . . . ?
C29 C30 C56 I2 -81.6(5) . . . . ?
C30 C31 C32 C33 -0.6(8) . . . . ?
C30 C31 C32 C41 -178.0(4) . . . . ?
C30 C31 C34 C35 -3.1(8) . . . . ?
C30 C31 C34 C39 178.5(5) . . . . ?
C31 C30 C56 I2 156.0(4) . . . . ?
C31 C32 C33 N2 -19.4(7) . . . . ?
C31 C32 C41 C40 -0.2(8) . . . . ?
C31 C32 C41 C42 -172.6(5) . . . . ?
C31 C34 C35 C36 -176.5(5) . . . . ?
C31 C34 C39 C38 177.2(5) . . . . ?
C31 C34 C39 C40 -0.7(8) . . . . ?
C32 C31 C34 C35 176.5(5) . . . . ?
C32 C31 C34 C39 -1.9(8) . . . . ?
C32 C41 C42 O4 48.4(8) . . . . ?
C32 C41 C42 C43 -133.6(5) . . . . ?
C33 N2 C29 C30 -71.4(6) . . . . ?
C33 C32 C41 C40 -177.8(5) . . . . ?
C33 C32 C41 C42 9.9(8) . . . . ?
C34 C31 C32 C33 179.8(5) . . . . ?
C34 C31 C32 C41 2.4(8) . . . . ?
C34 C35 C36 C37 -1.2(10) . . . . ?
C34 C39 C40 C41 2.9(8) . . . . ?
C35 C34 C39 C38 -1.2(8) . . . . ?
C35 C34 C39 C40 -179.2(5) . . . . ?
C35 C36 C37 C38 -0.2(10) . . . . ?
C36 C37 C38 C39 0.9(10) . . . . ?
C37 C38 C39 C34 -0.1(9) . . . . ?
C37 C38 C39 C40 177.8(6) . . . . ?
C38 C39 C40 C41 -175.0(5) . . . . ?
C39 C34 C35 C36 1.9(8) . . . . ?
C39 C40 C41 C32 -2.5(8) . . . . ?
C39 C40 C41 C42 170.0(5) . . . . ?
C40 C41 C42 O4 -124.0(6) . . . . ?
C40 C41 C42 C43 54.0(7) . . . . ?
C41 C32 C33 N2 158.1(4) . . . . ?
C41 C42 C43 C44 23.0(8) . . . . ?
C41 C42 C43 C48 -162.0(6) . . . . ?
C42 C43 C44 C45 175.0(5) . . . . ?
C42 C43 C48 C47 -175.4(5) . . . . ?
C43 C44 C45 C46 0.2(9) . . . . ?
C44 C43 C48 C47 -0.2(9) . . . . ?
C44 C45 C46 Br2 -179.4(4) . . . . ?
C44 C45 C46 C47 -0.4(10) . . . . ?
C45 C46 C47 C48 0.3(10) . . . . ?
C46 C47 C48 C43 0.0(10) . . . . ?
C48 C43 C44 C45 0.1(9) . . . . ?
C49 S2 N2 C29 62.9(5) . . . . ?
C49 S2 N2 C33 -79.6(5) . . . . ?
C49 C50 C51 C52 0.9(10) . . . . ?
C50 C49 C54 C53 -0.1(10) . . . . ?
C50 C51 C52 C53 -1.0(10) . . . . ?
C50 C51 C52 C55 178.0(6) . . . . ?
C51 C52 C53 C54 0.5(10) . . . . ?
C52 C53 C54 C49 0.0(10) . . . . ?
C54 C49 C50 C51 -0.4(9) . . . . ?
C55 C52 C53 C54 -178.5(6) . . . . ?
C56 C30 C31 C32 107.6(6) . . . . ?
C56 C30 C31 C34 -72.8(6) . . . . ?

_olex2_date_sample_data_collection 2018-07-27
_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_lim_0617
_database_code_depnum_ccdc_archive 'CCDC 1935327'
loop_
_audit_author_name
_audit_author_address
j
;NWNU
China
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;
_audit_creation_date             2019-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H23 I N2 O3 S'
_chemical_formula_sum            'C29 H23 I N2 O3 S'
_chemical_formula_weight         606.45
_chemical_absolute_configuration ?
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   25.670(2)
_cell_length_b                   10.5220(7)
_cell_length_c                   9.8072(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2648.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1456
_cell_measurement_temperature    292.86(10)
_cell_measurement_theta_max      26.1560
_cell_measurement_theta_min      3.8720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6329
_diffrn_reflns_point_group_measured_fraction_full 0.798
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         3.706
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.86(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  78.00   1.00   15.00    --   25.05 178.00  30.00   40
  2  ω     -2.00  72.00   1.00   15.00    --   25.05  77.00  60.00   74
  3  ω     42.00  88.00   1.00   15.00    --   25.05  57.00 150.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0165093000
_diffrn_orient_matrix_UB_12      -0.0411013000
_diffrn_orient_matrix_UB_13      0.0377329000
_diffrn_orient_matrix_UB_21      0.0221487000
_diffrn_orient_matrix_UB_22      0.0282130000
_diffrn_orient_matrix_UB_23      -0.0308448000
_diffrn_orient_matrix_UB_31      0.0011350000
_diffrn_orient_matrix_UB_32      0.0453944000
_diffrn_orient_matrix_UB_33      0.0533618000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.493
_reflns_Friedel_fraction_full    0.573
_reflns_Friedel_fraction_max     0.556
_reflns_number_gt                3092
_reflns_number_total             4113
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 749 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.067
_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)+(0.0271P)²+0.9490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1061
_refine_special_details          ?
_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:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C38(H38A,H38B), C3AA(H3AA,H3AB)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C11(H11), C12(H12), C25(H25), C3(H3), C0AA(H0AA),
 C2AA(H2AA), C6(H6), C5AA(H5AA), C6AA(H6AA), C7AA(H7AA), C8AA(H8AA)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I1 I -0.48066(2) -0.64367(5) -0.11738(12) 0.0639(2) Uani 1 1 d . . . . .
S2 S -0.62511(9) -0.6511(2) 0.1992(3) 0.0492(6) Uani 1 1 d . . . . .
C4 C -0.5601(3) 0.0322(7) -0.1328(14) 0.046(2) Uani 1 1 d . . . . .
H4 H -0.570228 0.112297 -0.102827 0.055 Uiso 1 1 calc R . . . .
C5 C -0.5631(3) -0.1979(6) -0.1115(14) 0.0390(19) Uani 1 1 d . . . . .
O7 O -0.7145(3) -0.2171(7) 0.2118(11) 0.078(3) Uani 1 1 d . . . . .
C8 C -0.5666(3) -0.4410(7) -0.0883(11) 0.036(2) Uani 1 1 d . . . . .
H8 H -0.565543 -0.441944 -0.188167 0.043 Uiso 1 1 calc R . . . .
C9 C -0.6751(4) -0.1532(8) 0.2149(11) 0.051(3) Uani 1 1 d . . . . .
C10 C -0.7112(4) -0.0020(8) 0.3830(17) 0.061(3) Uani 1 1 d . . . . .
H10 H -0.744297 -0.029135 0.357286 0.073 Uiso 1 1 calc R . . . .
C11 C -0.5294(3) -0.2062(9) -0.2226(11) 0.050(3) Uani 1 1 d . . . . .
H11 H -0.518771 -0.285651 -0.253288 0.059 Uiso 1 1 calc R . . . .
C12 C -0.7531(4) -0.8059(11) 0.0360(13) 0.065(3) Uani 1 1 d . . . . .
H12 H -0.760369 -0.856643 -0.039240 0.078 Uiso 1 1 calc R . . . .
C13 C -0.6342(3) -0.1707(8) 0.1072(11) 0.042(2) Uani 1 1 d . . . . .
C15 C -0.6673(3) -0.0535(8) 0.3197(10) 0.043(2) Uani 1 1 d . . . . .
C16 C -0.5787(3) -0.0760(7) -0.0663(9) 0.037(2) Uani 1 1 d . . . . .
C17 C -0.5125(3) -0.4707(8) -0.0349(11) 0.050(3) Uani 1 1 d . . . . .
H17A H -0.513992 -0.477733 0.063693 0.060 Uiso 1 1 calc R . . . .
H17B H -0.489452 -0.400743 -0.057077 0.060 Uiso 1 1 calc R . . . .
C19 C -0.5835(3) -0.3095(8) -0.0415(10) 0.039(2) Uani 1 1 d . . . . .
C23 C -0.6899(4) -0.6953(9) 0.1698(10) 0.044(2) Uani 1 1 d . . . . .
C25 C -0.7030(3) -0.7653(9) 0.0561(12) 0.049(3) Uani 1 1 d . . . . .
H25 H -0.677506 -0.785187 -0.007780 0.059 Uiso 1 1 calc R . . . .
N27 N -0.6125(3) -0.5247(6) 0.1056(8) 0.0398(18) Uani 1 1 d . . . . .
C29 C -0.8472(5) -0.8191(16) 0.0987(19) 0.113(6) Uani 1 1 d . . . . .
H29A H -0.851872 -0.838872 0.003935 0.170 Uiso 1 1 calc GR . . . .
H29B H -0.871163 -0.753194 0.124568 0.170 Uiso 1 1 calc GR . . . .
H29C H -0.853768 -0.893616 0.152520 0.170 Uiso 1 1 calc GR . . . .
O35 O -0.5925(2) -0.7507(6) 0.1462(8) 0.060(2) Uani 1 1 d . . . . .
O37 O -0.6216(3) -0.6117(6) 0.3376(7) 0.068(2) Uani 1 1 d . . . . .
C38 C -0.6063(3) -0.5394(8) -0.0404(10) 0.045(2) Uani 1 1 d . . . . .
H38A H -0.639381 -0.526121 -0.086076 0.054 Uiso 1 1 calc R . . . .
H38B H -0.594124 -0.624451 -0.061568 0.054 Uiso 1 1 calc R . . . .
C40 C -0.6183(3) -0.2957(8) 0.0644(11) 0.039(2) Uani 1 1 d . . . . .
C3 C -0.6191(4) -0.0147(8) 0.3598(12) 0.053(3) Uani 1 1 d . . . . .
H3 H -0.589833 -0.049786 0.318715 0.064 Uiso 1 1 calc R . . . .
C0AA C -0.6130(3) -0.0674(8) 0.0452(10) 0.042(2) Uani 1 1 d . . . . .
H0AA H -0.621495 0.012781 0.078088 0.050 Uiso 1 1 calc R . . . .
C2AA C -0.7805(4) -0.7009(12) 0.2347(16) 0.075(4) Uani 1 1 d . . . . .
H2AA H -0.806848 -0.677270 0.294628 0.090 Uiso 1 1 calc R . . . .
C1AA C -0.7926(4) -0.7747(12) 0.1223(15) 0.064(3) Uani 1 1 d . . . . .
C4AA C -0.6564(6) 0.1275(10) 0.5198(12) 0.067(3) Uani 1 1 d . . . . .
C6 C -0.7059(5) 0.0887(11) 0.4829(13) 0.070(3) Uani 1 1 d . . . . .
H6 H -0.735122 0.123389 0.524983 0.084 Uiso 1 1 calc R . . . .
C5AA C -0.6129(5) 0.0756(11) 0.4603(12) 0.072(3) Uani 1 1 d . . . . .
H5AA H -0.579814 0.101022 0.487270 0.086 Uiso 1 1 calc R . . . .
C3AA C -0.6411(3) -0.4092(8) 0.1423(11) 0.043(2) Uani 1 1 d . . . . .
H3AA H -0.638324 -0.394473 0.239661 0.051 Uiso 1 1 calc R . . . .
H3AB H -0.677615 -0.419218 0.119637 0.051 Uiso 1 1 calc R . . . .
C6AA C -0.7297(5) -0.6614(10) 0.2600(13) 0.067(3) Uani 1 1 d . . . . .
H6AA H -0.722234 -0.612632 0.336608 0.081 Uiso 1 1 calc R . . . .
C7AA C -0.5117(3) -0.0991(9) -0.2875(12) 0.052(3) Uani 1 1 d . . . . .
H7AA H -0.489560 -0.106576 -0.362007 0.062 Uiso 1 1 calc R . . . .
C9AA C -0.6497(7) 0.2272(16) 0.6259(16) 0.099(5) Uani 1 1 d . . . . .
C8AA C -0.5270(4) 0.0215(9) -0.2418(11) 0.051(3) Uani 1 1 d . . . . .
H8AA H -0.514699 0.094093 -0.285338 0.061 Uiso 1 1 calc R . . . .
N0BA N -0.6446(8) 0.3007(15) 0.7033(17) 0.160(7) 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
I1 C17 2.153(9) . ?
S2 C23 1.750(9) . ?
S2 N27 1.647(7) . ?
S2 O35 1.438(7) . ?
S2 O37 1.423(7) . ?
C4 H4 0.9300 . ?
C4 C16 1.397(12) . ?
C4 C8AA 1.369(15) . ?
C5 C11 1.394(14) . ?
C5 C16 1.414(10) . ?
C5 C19 1.457(12) . ?
O7 C9 1.214(11) . ?
C8 H8 0.9800 . ?
C8 C17 1.516(11) . ?
C8 C19 1.521(11) . ?
C8 C38 1.527(11) . ?
C9 C13 1.501(13) . ?
C9 C15 1.482(12) . ?
C10 H10 0.9300 . ?
C10 C15 1.396(12) . ?
C10 C6 1.375(17) . ?
C11 H11 0.9300 . ?
C11 C7AA 1.371(13) . ?
C12 H12 0.9300 . ?
C12 C25 1.369(12) . ?
C12 C1AA 1.362(15) . ?
C13 C40 1.440(11) . ?
C13 C0AA 1.359(12) . ?
C15 C3 1.361(12) . ?
C16 C0AA 1.406(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 C40 1.378(13) . ?
C23 C25 1.378(13) . ?
C23 C6AA 1.397(14) . ?
C25 H25 0.9300 . ?
N27 C38 1.449(12) . ?
N27 C3AA 1.464(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C1AA 1.495(15) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C40 C3AA 1.533(13) . ?
C3 H3 0.9300 . ?
C3 C5AA 1.378(14) . ?
C0AA H0AA 0.9300 . ?
C2AA H2AA 0.9300 . ?
C2AA C1AA 1.384(17) . ?
C2AA C6AA 1.391(15) . ?
C4AA C6 1.384(16) . ?
C4AA C5AA 1.372(15) . ?
C4AA C9AA 1.488(19) . ?
C6 H6 0.9300 . ?
C5AA H5AA 0.9300 . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C6AA H6AA 0.9300 . ?
C7AA H7AA 0.9300 . ?
C7AA C8AA 1.402(13) . ?
C9AA N0BA 1.092(17) . ?
C8AA H8AA 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
N27 S2 C23 108.0(4) . . ?
O35 S2 C23 107.4(4) . . ?
O35 S2 N27 105.8(4) . . ?
O37 S2 C23 107.2(5) . . ?
O37 S2 N27 106.5(4) . . ?
O37 S2 O35 121.4(5) . . ?
C16 C4 H4 119.7 . . ?
C8AA C4 H4 119.7 . . ?
C8AA C4 C16 120.7(8) . . ?
C11 C5 C16 118.5(8) . . ?
C11 C5 C19 122.8(7) . . ?
C16 C5 C19 118.8(9) . . ?
C17 C8 H8 108.6 . . ?
C17 C8 C19 110.2(7) . . ?
C17 C8 C38 111.4(7) . . ?
C19 C8 H8 108.6 . . ?
C19 C8 C38 109.5(7) . . ?
C38 C8 H8 108.6 . . ?
O7 C9 C13 119.8(10) . . ?
O7 C9 C15 121.4(9) . . ?
C15 C9 C13 118.7(8) . . ?
C15 C10 H10 119.8 . . ?
C6 C10 H10 119.8 . . ?
C6 C10 C15 120.4(10) . . ?
C5 C11 H11 119.4 . . ?
C7AA C11 C5 121.1(9) . . ?
C7AA C11 H11 119.4 . . ?
C25 C12 H12 118.8 . . ?
C1AA C12 H12 118.8 . . ?
C1AA C12 C25 122.4(12) . . ?
C40 C13 C9 121.0(8) . . ?
C0AA C13 C9 119.9(8) . . ?
C0AA C13 C40 119.1(8) . . ?
C10 C15 C9 118.3(9) . . ?
C3 C15 C9 122.4(8) . . ?
C3 C15 C10 119.3(9) . . ?
C4 C16 C5 119.7(9) . . ?
C4 C16 C0AA 121.6(8) . . ?
C0AA C16 C5 118.6(8) . . ?
I1 C17 H17A 109.0 . . ?
I1 C17 H17B 109.0 . . ?
C8 C17 I1 113.1(6) . . ?
C8 C17 H17A 109.0 . . ?
C8 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C5 C19 C8 119.2(8) . . ?
C40 C19 C5 120.2(8) . . ?
C40 C19 C8 120.5(8) . . ?
C25 C23 S2 120.5(7) . . ?
C25 C23 C6AA 118.0(9) . . ?
C6AA C23 S2 121.5(9) . . ?
C12 C25 C23 120.8(10) . . ?
C12 C25 H25 119.6 . . ?
C23 C25 H25 119.6 . . ?
C38 N27 S2 119.1(6) . . ?
C38 N27 C3AA 112.7(7) . . ?
C3AA N27 S2 115.8(6) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1AA C29 H29A 109.5 . . ?
C1AA C29 H29B 109.5 . . ?
C1AA C29 H29C 109.5 . . ?
C8 C38 H38A 110.2 . . ?
C8 C38 H38B 110.2 . . ?
N27 C38 C8 107.7(7) . . ?
N27 C38 H38A 110.2 . . ?
N27 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C13 C40 C3AA 117.3(8) . . ?
C19 C40 C13 119.9(8) . . ?
C19 C40 C3AA 122.7(8) . . ?
C15 C3 H3 119.4 . . ?
C15 C3 C5AA 121.2(10) . . ?
C5AA C3 H3 119.4 . . ?
C13 C0AA C16 123.2(8) . . ?
C13 C0AA H0AA 118.4 . . ?
C16 C0AA H0AA 118.4 . . ?
C1AA C2AA H2AA 119.3 . . ?
C1AA C2AA C6AA 121.4(11) . . ?
C6AA C2AA H2AA 119.3 . . ?
C12 C1AA C29 121.8(13) . . ?
C12 C1AA C2AA 117.5(10) . . ?
C2AA C1AA C29 120.6(12) . . ?
C6 C4AA C9AA 119.7(12) . . ?
C5AA C4AA C6 121.2(11) . . ?
C5AA C4AA C9AA 119.0(13) . . ?
C10 C6 C4AA 118.8(10) . . ?
C10 C6 H6 120.6 . . ?
C4AA C6 H6 120.6 . . ?
C3 C5AA H5AA 120.5 . . ?
C4AA C5AA C3 119.0(11) . . ?
C4AA C5AA H5AA 120.5 . . ?
N27 C3AA C40 109.5(7) . . ?
N27 C3AA H3AA 109.8 . . ?
N27 C3AA H3AB 109.8 . . ?
C40 C3AA H3AA 109.8 . . ?
C40 C3AA H3AB 109.8 . . ?
H3AA C3AA H3AB 108.2 . . ?
C23 C6AA H6AA 120.1 . . ?
C2AA C6AA C23 119.8(12) . . ?
C2AA C6AA H6AA 120.1 . . ?
C11 C7AA H7AA 119.9 . . ?
C11 C7AA C8AA 120.2(9) . . ?
C8AA C7AA H7AA 119.9 . . ?
N0BA C9AA C4AA 179(2) . . ?
C4 C8AA C7AA 119.8(9) . . ?
C4 C8AA H8AA 120.1 . . ?
C7AA C8AA H8AA 120.1 . . ?

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
S2 C23 C25 C12 176.6(8) . . . . ?
S2 C23 C6AA C2AA -178.5(9) . . . . ?
S2 N27 C38 C8 -147.5(5) . . . . ?
S2 N27 C3AA C40 170.0(6) . . . . ?
C4 C16 C0AA C13 176.1(9) . . . . ?
C5 C11 C7AA C8AA 0.6(16) . . . . ?
C5 C16 C0AA C13 -3.8(14) . . . . ?
C5 C19 C40 C13 -0.7(14) . . . . ?
C5 C19 C40 C3AA -179.8(9) . . . . ?
O7 C9 C13 C40 -44.2(15) . . . . ?
O7 C9 C13 C0AA 133.4(10) . . . . ?
O7 C9 C15 C10 -22.7(15) . . . . ?
O7 C9 C15 C3 154.6(11) . . . . ?
C8 C19 C40 C13 -179.7(8) . . . . ?
C8 C19 C40 C3AA 1.2(14) . . . . ?
C9 C13 C40 C19 175.3(9) . . . . ?
C9 C13 C40 C3AA -5.6(14) . . . . ?
C9 C13 C0AA C16 -173.0(9) . . . . ?
C9 C15 C3 C5AA -178.1(9) . . . . ?
C10 C15 C3 C5AA -0.9(15) . . . . ?
C11 C5 C16 C4 -0.3(14) . . . . ?
C11 C5 C16 C0AA 179.6(9) . . . . ?
C11 C5 C19 C8 1.6(14) . . . . ?
C11 C5 C19 C40 -177.4(10) . . . . ?
C11 C7AA C8AA C4 -0.6(16) . . . . ?
C13 C9 C15 C10 154.5(10) . . . . ?
C13 C9 C15 C3 -28.2(14) . . . . ?
C13 C40 C3AA N27 -167.8(8) . . . . ?
C15 C9 C13 C40 138.6(9) . . . . ?
C15 C9 C13 C0AA -43.8(14) . . . . ?
C15 C10 C6 C4AA -0.2(18) . . . . ?
C15 C3 C5AA C4AA -0.4(16) . . . . ?
C16 C4 C8AA C7AA 0.2(16) . . . . ?
C16 C5 C11 C7AA -0.2(15) . . . . ?
C16 C5 C19 C8 -179.4(8) . . . . ?
C16 C5 C19 C40 1.6(14) . . . . ?
C17 C8 C19 C5 78.1(11) . . . . ?
C17 C8 C19 C40 -102.8(10) . . . . ?
C17 C8 C38 N27 68.1(9) . . . . ?
C19 C5 C11 C7AA 178.8(9) . . . . ?
C19 C5 C16 C4 -179.3(9) . . . . ?
C19 C5 C16 C0AA 0.5(13) . . . . ?
C19 C8 C17 I1 -172.2(6) . . . . ?
C19 C8 C38 N27 -54.0(9) . . . . ?
C19 C40 C3AA N27 11.4(13) . . . . ?
C23 S2 N27 C38 -73.4(8) . . . . ?
C23 S2 N27 C3AA 65.9(8) . . . . ?
C25 C12 C1AA C29 179.6(12) . . . . ?
C25 C12 C1AA C2AA -1.1(18) . . . . ?
C25 C23 C6AA C2AA 1.4(16) . . . . ?
N27 S2 C23 C25 81.0(8) . . . . ?
N27 S2 C23 C6AA -99.1(9) . . . . ?
O35 S2 C23 C25 -32.7(9) . . . . ?
O35 S2 C23 C6AA 147.1(9) . . . . ?
O35 S2 N27 C38 41.4(8) . . . . ?
O35 S2 N27 C3AA -179.3(7) . . . . ?
O37 S2 C23 C25 -164.6(8) . . . . ?
O37 S2 C23 C6AA 15.2(10) . . . . ?
O37 S2 N27 C38 171.7(7) . . . . ?
O37 S2 N27 C3AA -48.9(8) . . . . ?
C38 C8 C17 I1 66.1(9) . . . . ?
C38 C8 C19 C5 -159.0(9) . . . . ?
C38 C8 C19 C40 20.0(12) . . . . ?
C38 N27 C3AA C40 -48.2(10) . . . . ?
C40 C13 C0AA C16 4.7(15) . . . . ?
C0AA C13 C40 C19 -2.4(14) . . . . ?
C0AA C13 C40 C3AA 176.8(9) . . . . ?
C1AA C12 C25 C23 3.3(17) . . . . ?
C1AA C2AA C6AA C23 0.7(18) . . . . ?
C6 C10 C15 C9 178.6(10) . . . . ?
C6 C10 C15 C3 1.2(17) . . . . ?
C6 C4AA C5AA C3 1.4(17) . . . . ?
C5AA C4AA C6 C10 -1.1(18) . . . . ?
C3AA N27 C38 C8 72.1(8) . . . . ?
C6AA C23 C25 C12 -3.3(15) . . . . ?
C6AA C2AA C1AA C12 -0.9(19) . . . . ?
C6AA C2AA C1AA C29 178.4(12) . . . . ?
C9AA C4AA C6 C10 178.9(11) . . . . ?
C9AA C4AA C5AA C3 -178.6(11) . . . . ?
C8AA C4 C16 C5 0.3(15) . . . . ?
C8AA C4 C16 C0AA -179.6(9) . . . . ?

_olex2_date_sample_data_collection 2019-06-17
_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 1.901
_oxdiff_exptl_absorpt_empirical_full_min 0.480
