# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_mo_wzt_20250317_a
_database_code_depnum_ccdc_archive 'CCDC 2432150'
loop_
_audit_author_name
_audit_author_address
'simiao Zhang' 'Soochow University'
_audit_update_record             
;
2025-03-18 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_audit_creation_date             2025-03-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H25 Br I N O3 S2'
_chemical_formula_sum            'C25 H25 Br I N O3 S2'
_chemical_formula_weight         658.39
_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      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                   7.0173(4)
_cell_length_b                   14.2130(10)
_cell_length_c                   15.1454(10)
_cell_angle_alpha                64.302(2)
_cell_angle_beta                 81.405(2)
_cell_angle_gamma                77.696(2)
_cell_volume                     1327.09(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3905
_cell_measurement_temperature    296.90
_cell_measurement_theta_max      24.674
_cell_measurement_theta_min      2.616
_shelx_estimated_absorpt_T_max   0.761
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    2.896
_exptl_absorpt_correction_T_max  0.0551
_exptl_absorpt_correction_T_min  0.0245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0986 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.4446.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20091
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.616
_diffrn_ambient_temperature      296.90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3518
_reflns_number_total             4640
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.033
_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)+(0.0373P)²+1.2622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1016
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00S(H00S)
2.b Idealised Me refined as rotating group:
 C00U(H00B,H00C,H00D), C00V(H00I,H00N,H00R), C00W(H00T,H00U,H00V), C00X(H00W,
 H00X,H00Y)
;
_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
I001 I 0.24384(5) 0.63606(3) 0.33572(3) 0.06857(15) Uani 1 1 d . . . . .
Br02 Br 0.00717(11) 0.04975(6) 0.31977(5) 0.0953(2) Uani 1 1 d . . . . .
S003 S 0.37591(16) 0.27199(9) 0.52524(9) 0.0492(3) Uani 1 1 d . . . . .
S004 S 0.26152(17) 0.14591(9) 0.71715(9) 0.0531(3) Uani 1 1 d . . . . .
O005 O 0.5834(4) 0.2468(3) 0.5158(2) 0.0597(8) Uani 1 1 d . . . . .
O006 O 0.3718(5) 0.0611(2) 0.6948(3) 0.0677(9) Uani 1 1 d . . . . .
O007 O 0.0609(5) 0.1414(3) 0.7501(3) 0.0710(10) Uani 1 1 d . . . . .
N008 N 0.2668(6) 0.2596(3) 0.6249(3) 0.0536(9) Uani 1 1 d . . . . .
C009 C 0.2755(6) 0.2065(3) 0.4712(3) 0.0468(10) Uani 1 1 d . . . . .
C00A C 0.2869(7) 0.4097(4) 0.4590(4) 0.0554(11) Uani 1 1 d . . . . .
H00A H 0.163227 0.435849 0.479100 0.066 Uiso 1 1 calc R U . . .
C00B C 0.3768(7) 0.1586(3) 0.8059(3) 0.0508(11) Uani 1 1 d . . . . .
C00C C 0.3782(7) 0.4768(3) 0.3857(3) 0.0546(12) Uani 1 1 d . . . . .
C00D C 0.5604(7) 0.4552(3) 0.3278(3) 0.0547(11) Uani 1 1 d . . . . .
C00E C 0.3966(7) 0.1462(4) 0.4283(4) 0.0599(12) Uani 1 1 d . . . . .
H00E H 0.531435 0.137722 0.429324 0.072 Uiso 1 1 calc R U . . .
C00F C 0.0752(6) 0.2187(4) 0.4724(4) 0.0580(12) Uani 1 1 d . . . . .
H00F H -0.005422 0.258114 0.503303 0.070 Uiso 1 1 calc R U . . .
C00G C 0.5627(7) 0.1085(4) 0.8289(4) 0.0613(12) Uani 1 1 d . . . . .
H00G H 0.629974 0.065507 0.798404 0.074 Uiso 1 1 calc R U . . .
C00H C 0.3180(7) 0.0983(4) 0.3838(4) 0.0644(13) Uani 1 1 d . . . . .
H00H H 0.398252 0.057105 0.354620 0.077 Uiso 1 1 calc R U . . .
C00I C 0.5596(8) 0.1864(4) 0.9421(3) 0.0623(13) Uani 1 1 d . . . . .
C00J C -0.0038(7) 0.1714(4) 0.4270(4) 0.0640(13) Uani 1 1 d . . . . .
H00J H -0.138571 0.179300 0.425894 0.077 Uiso 1 1 calc R U . . .
C00K C 0.5676(8) 0.3921(4) 0.2790(4) 0.0689(14) Uani 1 1 d . . . . .
H00K H 0.459534 0.361424 0.284060 0.083 Uiso 1 1 calc R U . . .
C00L C 0.2818(8) 0.2241(5) 0.8485(4) 0.0759(16) Uani 1 1 d . . . . .
H00L H 0.155930 0.259792 0.831888 0.091 Uiso 1 1 calc R U . . .
C00M C 0.6512(8) 0.1214(4) 0.8974(4) 0.0687(14) Uani 1 1 d . . . . .
H00M H 0.776751 0.085068 0.913754 0.082 Uiso 1 1 calc R U . . .
C00N C 0.1197(8) 0.1127(4) 0.3834(4) 0.0612(13) Uani 1 1 d . . . . .
C00O C 0.7231(8) 0.5000(4) 0.3182(4) 0.0697(14) Uani 1 1 d . . . . .
H00O H 0.721036 0.544491 0.348808 0.084 Uiso 1 1 calc R U . . .
C00P C 0.7319(9) 0.3738(5) 0.2228(4) 0.0794(16) Uani 1 1 d . . . . .
H00P H 0.732552 0.331703 0.189786 0.095 Uiso 1 1 calc R U . . .
C00Q C 0.3721(9) 0.2376(5) 0.9163(4) 0.0834(17) Uani 1 1 d . . . . .
H00Q H 0.305163 0.282070 0.945249 0.100 Uiso 1 1 calc R U . . .
C00R C 0.8947(8) 0.4165(5) 0.2147(4) 0.0742(15) Uani 1 1 d . . . . .
C00S C 0.8881(8) 0.4792(5) 0.2635(5) 0.0774(16) Uani 1 1 d . . . . .
H00S H 0.997563 0.508302 0.259473 0.093 Uiso 1 1 calc R U . . .
C00T C 0.6573(10) 0.2067(5) 1.0143(4) 0.0864(19) Uani 1 1 d . . . . .
C00U C 0.5233(11) 0.1908(5) 1.1076(4) 0.099(2) Uani 1 1 d . . . . .
H00B H 0.404210 0.240877 1.091228 0.148 Uiso 1 1 calc R U . . .
H00C H 0.587772 0.201369 1.153426 0.148 Uiso 1 1 calc R U . . .
H00D H 0.493867 0.120187 1.136684 0.148 Uiso 1 1 calc R U . . .
C00V C 1.0770(10) 0.3942(6) 0.1537(5) 0.111(2) Uani 1 1 d . . . . .
H00I H 1.175935 0.345693 0.196622 0.167 Uiso 1 1 calc R U . . .
H00N H 1.124574 0.459176 0.112732 0.167 Uiso 1 1 calc R U . . .
H00R H 1.045529 0.363678 0.113386 0.167 Uiso 1 1 calc R U . . .
C00W C 0.8507(11) 0.1314(7) 1.0457(5) 0.120(3) Uani 1 1 d . . . . .
H00T H 0.827308 0.059601 1.076408 0.179 Uiso 1 1 calc R U . . .
H00U H 0.906189 0.146637 1.091260 0.179 Uiso 1 1 calc R U . . .
H00V H 0.939712 0.140768 0.988961 0.179 Uiso 1 1 calc R U . . .
C00X C 0.6975(15) 0.3214(6) 0.9637(5) 0.146(4) Uani 1 1 d . . . . .
H00W H 0.769611 0.332585 0.901867 0.219 Uiso 1 1 calc R U . . .
H00X H 0.772217 0.333557 1.004788 0.219 Uiso 1 1 calc R U . . .
H00Y H 0.575674 0.369600 0.952827 0.219 Uiso 1 1 calc R U . . .


_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
I001 C00C 2.099(4) . ?
Br02 C00N 1.905(5) . ?
S003 O005 1.424(3) . ?
S003 N008 1.542(4) . ?
S003 C009 1.773(4) . ?
S003 C00A 1.786(5) . ?
S004 O006 1.430(3) . ?
S004 O007 1.427(3) . ?
S004 N008 1.617(4) . ?
S004 C00B 1.758(5) . ?
C009 C00E 1.375(6) . ?
C009 C00F 1.377(6) . ?
C00A H00A 0.9300 . ?
C00A C00C 1.297(6) . ?
C00B C00G 1.362(6) . ?
C00B C00L 1.362(6) . ?
C00C C00D 1.492(7) . ?
C00D C00K 1.378(6) . ?
C00D C00O 1.382(7) . ?
C00E H00E 0.9300 . ?
C00E C00H 1.374(6) . ?
C00F H00F 0.9300 . ?
C00F C00J 1.381(6) . ?
C00G H00G 0.9300 . ?
C00G C00M 1.380(7) . ?
C00H H00H 0.9300 . ?
C00H C00N 1.363(7) . ?
C00I C00M 1.373(7) . ?
C00I C00Q 1.383(8) . ?
C00I C00T 1.527(7) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.372(7) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.376(7) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.382(8) . ?
C00M H00M 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00S 1.376(7) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.371(8) . ?
C00Q H00Q 0.9300 . ?
C00R C00S 1.373(8) . ?
C00R C00V 1.523(8) . ?
C00S H00S 0.9300 . ?
C00T C00U 1.533(8) . ?
C00T C00W 1.531(10) . ?
C00T C00X 1.540(9) . ?
C00U H00B 0.9600 . ?
C00U H00C 0.9600 . ?
C00U H00D 0.9600 . ?
C00V H00I 0.9600 . ?
C00V H00N 0.9600 . ?
C00V H00R 0.9600 . ?
C00W H00T 0.9600 . ?
C00W H00U 0.9600 . ?
C00W H00V 0.9600 . ?
C00X H00W 0.9600 . ?
C00X H00X 0.9600 . ?
C00X H00Y 0.9600 . ?

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
O005 S003 N008 121.4(2) . . ?
O005 S003 C009 108.20(19) . . ?
O005 S003 C00A 112.7(2) . . ?
N008 S003 C009 110.7(2) . . ?
N008 S003 C00A 97.2(2) . . ?
C009 S003 C00A 105.4(2) . . ?
O006 S004 N008 111.8(2) . . ?
O006 S004 C00B 109.5(2) . . ?
O007 S004 O006 117.8(2) . . ?
O007 S004 N008 106.4(2) . . ?
O007 S004 C00B 107.8(2) . . ?
N008 S004 C00B 102.3(2) . . ?
S003 N008 S004 122.9(2) . . ?
C00E C009 S003 120.1(3) . . ?
C00E C009 C00F 121.3(4) . . ?
C00F C009 S003 118.6(3) . . ?
S003 C00A H00A 116.9 . . ?
C00C C00A S003 126.2(4) . . ?
C00C C00A H00A 116.9 . . ?
C00G C00B S004 121.1(4) . . ?
C00L C00B S004 119.2(4) . . ?
C00L C00B C00G 119.6(5) . . ?
C00A C00C I001 116.0(4) . . ?
C00A C00C C00D 128.6(4) . . ?
C00D C00C I001 115.3(3) . . ?
C00K C00D C00C 120.1(4) . . ?
C00K C00D C00O 117.9(5) . . ?
C00O C00D C00C 122.0(4) . . ?
C009 C00E H00E 120.0 . . ?
C00H C00E C009 119.9(4) . . ?
C00H C00E H00E 120.0 . . ?
C009 C00F H00F 120.6 . . ?
C009 C00F C00J 118.8(4) . . ?
C00J C00F H00F 120.6 . . ?
C00B C00G H00G 120.0 . . ?
C00B C00G C00M 120.0(5) . . ?
C00M C00G H00G 120.0 . . ?
C00E C00H H00H 120.8 . . ?
C00N C00H C00E 118.4(5) . . ?
C00N C00H H00H 120.8 . . ?
C00M C00I C00Q 116.8(5) . . ?
C00M C00I C00T 123.2(5) . . ?
C00Q C00I C00T 119.9(5) . . ?
C00F C00J H00J 120.5 . . ?
C00N C00J C00F 118.9(4) . . ?
C00N C00J H00J 120.5 . . ?
C00D C00K H00K 119.5 . . ?
C00P C00K C00D 121.1(5) . . ?
C00P C00K H00K 119.5 . . ?
C00B C00L H00L 120.0 . . ?
C00B C00L C00Q 120.1(5) . . ?
C00Q C00L H00L 120.0 . . ?
C00G C00M H00M 119.0 . . ?
C00I C00M C00G 122.0(5) . . ?
C00I C00M H00M 119.0 . . ?
C00H C00N Br02 119.3(4) . . ?
C00H C00N C00J 122.6(4) . . ?
C00J C00N Br02 118.1(4) . . ?
C00D C00O H00O 119.8 . . ?
C00S C00O C00D 120.5(5) . . ?
C00S C00O H00O 119.8 . . ?
C00K C00P H00P 119.5 . . ?
C00R C00P C00K 121.0(5) . . ?
C00R C00P H00P 119.5 . . ?
C00I C00Q H00Q 119.2 . . ?
C00L C00Q C00I 121.5(5) . . ?
C00L C00Q H00Q 119.2 . . ?
C00P C00R C00S 118.0(5) . . ?
C00P C00R C00V 120.6(6) . . ?
C00S C00R C00V 121.4(6) . . ?
C00O C00S H00S 119.2 . . ?
C00R C00S C00O 121.5(5) . . ?
C00R C00S H00S 119.3 . . ?
C00I C00T C00U 110.1(5) . . ?
C00I C00T C00W 112.4(5) . . ?
C00I C00T C00X 108.0(5) . . ?
C00U C00T C00X 110.2(6) . . ?
C00W C00T C00U 107.3(5) . . ?
C00W C00T C00X 108.9(6) . . ?
C00T C00U H00B 109.5 . . ?
C00T C00U H00C 109.5 . . ?
C00T C00U H00D 109.5 . . ?
H00B C00U H00C 109.5 . . ?
H00B C00U H00D 109.5 . . ?
H00C C00U H00D 109.5 . . ?
C00R C00V H00I 109.5 . . ?
C00R C00V H00N 109.5 . . ?
C00R C00V H00R 109.5 . . ?
H00I C00V H00N 109.5 . . ?
H00I C00V H00R 109.5 . . ?
H00N C00V H00R 109.5 . . ?
C00T C00W H00T 109.5 . . ?
C00T C00W H00U 109.5 . . ?
C00T C00W H00V 109.5 . . ?
H00T C00W H00U 109.5 . . ?
H00T C00W H00V 109.5 . . ?
H00U C00W H00V 109.5 . . ?
C00T C00X H00W 109.5 . . ?
C00T C00X H00X 109.5 . . ?
C00T C00X H00Y 109.5 . . ?
H00W C00X H00X 109.5 . . ?
H00W C00X H00Y 109.5 . . ?
H00X C00X H00Y 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I001 C00C C00D C00K -117.0(4) . . . . ?
I001 C00C C00D C00O 60.5(6) . . . . ?
S003 C009 C00E C00H -177.9(4) . . . . ?
S003 C009 C00F C00J 177.4(4) . . . . ?
S003 C00A C00C I001 -173.2(2) . . . . ?
S003 C00A C00C C00D 10.9(8) . . . . ?
S004 C00B C00G C00M 178.7(4) . . . . ?
S004 C00B C00L C00Q -178.2(5) . . . . ?
O005 S003 N008 S004 -66.2(3) . . . . ?
O005 S003 C009 C00E -1.3(4) . . . . ?
O005 S003 C009 C00F 179.5(4) . . . . ?
O005 S003 C00A C00C 21.7(5) . . . . ?
O006 S004 N008 S003 1.1(4) . . . . ?
O006 S004 C00B C00G 13.0(5) . . . . ?
O006 S004 C00B C00L -170.4(4) . . . . ?
O007 S004 N008 S003 -128.9(3) . . . . ?
O007 S004 C00B C00G 142.3(4) . . . . ?
O007 S004 C00B C00L -41.0(5) . . . . ?
N008 S003 C009 C00E -136.5(4) . . . . ?
N008 S003 C009 C00F 44.3(4) . . . . ?
N008 S003 C00A C00C 150.1(4) . . . . ?
N008 S004 C00B C00G -105.7(4) . . . . ?
N008 S004 C00B C00L 70.9(5) . . . . ?
C009 S003 N008 S004 62.1(3) . . . . ?
C009 S003 C00A C00C -96.1(5) . . . . ?
C009 C00E C00H C00N 0.2(8) . . . . ?
C009 C00F C00J C00N 0.9(8) . . . . ?
C00A S003 N008 S004 171.6(3) . . . . ?
C00A S003 C009 C00E 119.5(4) . . . . ?
C00A S003 C009 C00F -59.7(4) . . . . ?
C00A C00C C00D C00K 58.9(7) . . . . ?
C00A C00C C00D C00O -123.6(6) . . . . ?
C00B S004 N008 S003 118.1(3) . . . . ?
C00B C00G C00M C00I -1.9(8) . . . . ?
C00B C00L C00Q C00I 0.5(9) . . . . ?
C00C C00D C00K C00P 178.0(5) . . . . ?
C00C C00D C00O C00S -179.3(5) . . . . ?
C00D C00K C00P C00R 0.9(9) . . . . ?
C00D C00O C00S C00R 2.0(9) . . . . ?
C00E C009 C00F C00J -1.8(7) . . . . ?
C00E C00H C00N Br02 178.6(4) . . . . ?
C00E C00H C00N C00J -1.1(8) . . . . ?
C00F C009 C00E C00H 1.3(8) . . . . ?
C00F C00J C00N Br02 -179.2(4) . . . . ?
C00F C00J C00N C00H 0.5(8) . . . . ?
C00G C00B C00L C00Q -1.5(8) . . . . ?
C00K C00D C00O C00S -1.8(8) . . . . ?
C00K C00P C00R C00S -0.7(9) . . . . ?
C00K C00P C00R C00V 178.9(6) . . . . ?
C00L C00B C00G C00M 2.1(8) . . . . ?
C00M C00I C00Q C00L -0.2(9) . . . . ?
C00M C00I C00T C00U -130.4(6) . . . . ?
C00M C00I C00T C00W -10.9(8) . . . . ?
C00M C00I C00T C00X 109.2(7) . . . . ?
C00O C00D C00K C00P 0.4(8) . . . . ?
C00P C00R C00S C00O -0.7(9) . . . . ?
C00Q C00I C00M C00G 0.9(8) . . . . ?
C00Q C00I C00T C00U 52.0(7) . . . . ?
C00Q C00I C00T C00W 171.5(6) . . . . ?
C00Q C00I C00T C00X -68.4(8) . . . . ?
C00T C00I C00M C00G -176.8(5) . . . . ?
C00T C00I C00Q C00L 177.6(5) . . . . ?
C00V C00R C00S C00O 179.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
