# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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. 
# 
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data_mo_lxx_230328_150k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2279152'
loop_
_audit_author_name
_audit_author_address
'Xiaoxiao Li'
;Southwest Minzu University
China
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_audit_creation_date             2023-03-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 I N3 O2 S'
_chemical_formula_sum            'C25 H22 I N3 O2 S'
_chemical_formula_weight         555.41
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.2348(6)
_cell_length_b                   23.802(2)
_cell_length_c                   10.5882(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.101(3)
_cell_angle_gamma                90
_cell_volume                     2298.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4107
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.704
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0919 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.8860.
The λ/2 correction factor is Not present.
;
_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    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15553
_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         27.506
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3548
_reflns_number_total             5225
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5225
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+4.2486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1224
_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. Rigid bond restraints
 C008, C00V
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C008, C00N
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C008 \\sim C00V: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C008 \\sim C00N: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.02 within 2A
Uanis(C008) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C00D(H00D)
4.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00C(H00C), C00F(H00F), C00H(H00H), C00J(H00J), C00K(H00K),
 C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
4.c X=CH2 refined with riding coordinates:
 C00M(H00A,H00B)
4.d Idealised Me refined as rotating group:
 C00W(H00E,H00G,H00I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 -0.04191(4) 0.62407(2) 0.59101(4) 0.04219(13) Uani 1 1 d . . . . .
S002 S 0.44236(13) 0.65814(5) 0.94785(12) 0.0304(3) Uani 1 1 d . . . . .
O003 O 0.5097(4) 0.70290(16) 1.0250(3) 0.0414(9) Uani 1 1 d . . . . .
O004 O 0.3257(4) 0.62607(16) 0.9867(3) 0.0411(9) Uani 1 1 d . . . . .
N005 N 0.4221(4) 0.60974(16) 0.5848(4) 0.0271(9) Uani 1 1 d . . . . .
N006 N 0.3734(4) 0.68616(16) 0.8095(4) 0.0263(8) Uani 1 1 d . . . . .
N007 N 0.3161(4) 0.64764(17) 0.5966(4) 0.0291(9) Uani 1 1 d . . . . .
C008 C 0.5941(5) 0.8174(2) 0.6405(5) 0.0300(8) Uani 1 1 d . U . . .
H008 H 0.6341 0.8456 0.5928 0.036 Uiso 1 1 calc R U . . .
C009 C 0.5781(5) 0.6099(2) 0.9219(4) 0.0261(10) Uani 1 1 d . . . . .
C00A C 0.5692(5) 0.5849(2) 0.4205(4) 0.0290(11) Uani 1 1 d . . . . .
C00B C 0.4525(5) 0.7309(2) 0.7584(4) 0.0263(10) Uani 1 1 d . . . . .
C00C C 0.7239(5) 0.6270(2) 0.9318(5) 0.0319(11) Uani 1 1 d . . . . .
H00C H 0.7512 0.6645 0.9551 0.038 Uiso 1 1 calc R U . . .
C00D C 0.2697(5) 0.6518(2) 0.7212(5) 0.0270(10) Uani 1 1 d . . . . .
H00D H 0.2723 0.6130 0.7576 0.032 Uiso 1 1 calc R U . . .
C00E C 0.1133(5) 0.6728(2) 0.7117(5) 0.0336(12) Uani 1 1 d . . . . .
C00F C 0.5730(5) 0.7197(2) 0.6988(5) 0.0332(11) Uani 1 1 d . . . . .
H00F H 0.6078 0.6823 0.6946 0.040 Uiso 1 1 calc R U . . .
C00G C 0.4555(5) 0.6196(2) 0.4678(5) 0.0310(11) Uani 1 1 d . . . . .
C00H C 0.5381(5) 0.5550(2) 0.8901(5) 0.0318(11) Uani 1 1 d . . . . .
H00H H 0.4389 0.5434 0.8842 0.038 Uiso 1 1 calc R U . . .
C00I C 0.7904(6) 0.5336(2) 0.8737(5) 0.0351(12) Uani 1 1 d . . . . .
C00J C 0.7452(5) 0.5093(2) 0.4533(5) 0.0339(11) Uani 1 1 d . . . . .
H00J H 0.7939 0.4808 0.5067 0.041 Uiso 1 1 calc R U . . .
C00K C 0.6420(5) 0.5427(2) 0.4972(5) 0.0334(11) Uani 1 1 d . . . . .
H00K H 0.6201 0.5370 0.5810 0.040 Uiso 1 1 calc R U . . .
C00L C 0.3712(5) 0.6638(2) 0.4076(5) 0.0342(12) Uani 1 1 d . . . . .
H00L H 0.3745 0.6787 0.3248 0.041 Uiso 1 1 calc R U . . .
C00M C 0.0669(6) 0.7125(2) 0.7823(6) 0.0409(13) Uani 1 1 d . . . . .
H00A H 0.1341 0.7309 0.8463 0.049 Uiso 1 1 calc R U . . .
H00B H -0.0338 0.7228 0.7691 0.049 Uiso 1 1 calc R U . . .
C00N C 0.6420(5) 0.7634(2) 0.6455(5) 0.0315(8) Uani 1 1 d . U . . .
H00N H 0.7280 0.7551 0.6103 0.038 Uiso 1 1 calc R U . . .
C00O C 0.2835(5) 0.6810(2) 0.4921(5) 0.0353(12) Uani 1 1 d . . . . .
H00O H 0.2134 0.7105 0.4802 0.042 Uiso 1 1 calc R U . . .
C00P C 0.6043(6) 0.5928(2) 0.2980(5) 0.0377(12) Uani 1 1 d . . . . .
H00P H 0.5576 0.6217 0.2446 0.045 Uiso 1 1 calc R U . . .
C00Q C 0.7072(6) 0.5585(3) 0.2545(5) 0.0435(14) Uani 1 1 d . . . . .
H00Q H 0.7290 0.5637 0.1706 0.052 Uiso 1 1 calc R U . . .
C00R C 0.4057(5) 0.7861(2) 0.7685(5) 0.0344(12) Uani 1 1 d . . . . .
H00R H 0.3259 0.7942 0.8123 0.041 Uiso 1 1 calc R U . . .
C00S C 0.8280(5) 0.5885(2) 0.9073(5) 0.0380(13) Uani 1 1 d . . . . .
H00S H 0.9274 0.6000 0.9136 0.046 Uiso 1 1 calc R U . . .
C00T C 0.7780(6) 0.5171(2) 0.3311(5) 0.0392(13) Uani 1 1 d . . . . .
H00T H 0.8490 0.4941 0.3006 0.047 Uiso 1 1 calc R U . . .
C00U C 0.6451(6) 0.5174(2) 0.8673(5) 0.0373(12) Uani 1 1 d . . . . .
H00U H 0.6184 0.4796 0.8468 0.045 Uiso 1 1 calc R U . . .
C00V C 0.4757(6) 0.8286(2) 0.7147(6) 0.0415(13) Uani 1 1 d . U . . .
H00V H 0.4468 0.8664 0.7258 0.050 Uiso 1 1 calc R U . . .
C00W C 0.9020(7) 0.4922(3) 0.8426(6) 0.0571(17) Uani 1 1 d . . . . .
H00E H 0.8862 0.4851 0.7502 0.086 Uiso 1 1 calc R U . . .
H00G H 0.8920 0.4569 0.8882 0.086 Uiso 1 1 calc R U . . .
H00I H 1.0006 0.5075 0.8689 0.086 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 C00E 2.110(5) . ?
S002 O003 1.424(4) . ?
S002 O004 1.433(4) . ?
S002 N006 1.644(4) . ?
S002 C009 1.753(5) . ?
N005 N007 1.352(5) . ?
N005 C00G 1.344(6) . ?
N006 C00B 1.444(6) . ?
N006 C00D 1.476(6) . ?
N007 C00D 1.454(6) . ?
N007 C00O 1.356(6) . ?
C008 H008 0.9500 . ?
C008 C00N 1.357(7) . ?
C008 C00V 1.468(8) . ?
C009 C00C 1.394(6) . ?
C009 C00H 1.386(7) . ?
C00A C00G 1.483(7) . ?
C00A C00K 1.396(7) . ?
C00A C00P 1.398(7) . ?
C00B C00F 1.389(7) . ?
C00B C00R 1.392(7) . ?
C00C H00C 0.9500 . ?
C00C C00S 1.382(7) . ?
C00D H00D 1.0000 . ?
C00D C00E 1.517(6) . ?
C00E C00M 1.318(8) . ?
C00F H00F 0.9500 . ?
C00F C00N 1.387(7) . ?
C00G C00L 1.401(7) . ?
C00H H00H 0.9500 . ?
C00H C00U 1.382(7) . ?
C00I C00S 1.386(8) . ?
C00I C00U 1.387(8) . ?
C00I C00W 1.499(7) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.378(7) . ?
C00J C00T 1.388(7) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00O 1.361(7) . ?
C00M H00A 0.9500 . ?
C00M H00B 0.9500 . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.385(8) . ?
C00Q H00Q 0.9500 . ?
C00Q C00T 1.373(8) . ?
C00R H00R 0.9500 . ?
C00R C00V 1.373(7) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00E 0.9800 . ?
C00W H00G 0.9800 . ?
C00W H00I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 S002 O004 120.9(2) . . ?
O003 S002 N006 106.3(2) . . ?
O003 S002 C009 108.7(2) . . ?
O004 S002 N006 105.6(2) . . ?
O004 S002 C009 106.6(2) . . ?
N006 S002 C009 108.1(2) . . ?
C00G N005 N007 104.1(4) . . ?
C00B N006 S002 119.0(3) . . ?
C00B N006 C00D 119.2(4) . . ?
C00D N006 S002 117.4(3) . . ?
N005 N007 C00D 116.8(4) . . ?
N005 N007 C00O 112.7(4) . . ?
C00O N007 C00D 129.9(4) . . ?
C00N C008 H008 122.7 . . ?
C00N C008 C00V 114.7(5) . . ?
C00V C008 H008 122.7 . . ?
C00C C009 S002 120.2(4) . . ?
C00H C009 S002 119.1(4) . . ?
C00H C009 C00C 120.7(5) . . ?
C00K C00A C00G 120.3(4) . . ?
C00P C00A C00G 121.3(5) . . ?
C00P C00A C00K 118.4(5) . . ?
C00F C00B N006 121.2(4) . . ?
C00F C00B C00R 119.8(5) . . ?
C00R C00B N006 119.0(4) . . ?
C009 C00C H00C 120.5 . . ?
C00S C00C C009 119.0(5) . . ?
C00S C00C H00C 120.5 . . ?
N006 C00D H00D 107.1 . . ?
N006 C00D C00E 112.0(4) . . ?
N007 C00D N006 111.0(4) . . ?
N007 C00D H00D 107.1 . . ?
N007 C00D C00E 112.1(4) . . ?
C00E C00D H00D 107.1 . . ?
C00D C00E I001 114.1(4) . . ?
C00M C00E I001 119.2(4) . . ?
C00M C00E C00D 126.2(5) . . ?
C00B C00F H00F 120.2 . . ?
C00N C00F C00B 119.5(5) . . ?
C00N C00F H00F 120.2 . . ?
N005 C00G C00A 119.5(4) . . ?
N005 C00G C00L 111.0(5) . . ?
C00L C00G C00A 129.5(5) . . ?
C009 C00H H00H 120.6 . . ?
C009 C00H C00U 118.9(5) . . ?
C00U C00H H00H 120.6 . . ?
C00S C00I C00U 118.3(5) . . ?
C00S C00I C00W 121.6(5) . . ?
C00U C00I C00W 120.0(5) . . ?
C00K C00J H00J 119.9 . . ?
C00K C00J C00T 120.1(5) . . ?
C00T C00J H00J 119.9 . . ?
C00A C00K H00K 119.5 . . ?
C00J C00K C00A 120.9(5) . . ?
C00J C00K H00K 119.5 . . ?
C00G C00L H00L 127.1 . . ?
C00O C00L C00G 105.8(4) . . ?
C00O C00L H00L 127.1 . . ?
C00E C00M H00A 120.0 . . ?
C00E C00M H00B 120.0 . . ?
H00A C00M H00B 120.0 . . ?
C008 C00N C00F 124.0(5) . . ?
C008 C00N H00N 118.0 . . ?
C00F C00N H00N 118.0 . . ?
N007 C00O C00L 106.4(5) . . ?
N007 C00O H00O 126.8 . . ?
C00L C00O H00O 126.8 . . ?
C00A C00P H00P 120.0 . . ?
C00Q C00P C00A 120.1(5) . . ?
C00Q C00P H00P 120.0 . . ?
C00P C00Q H00Q 119.5 . . ?
C00T C00Q C00P 120.9(5) . . ?
C00T C00Q H00Q 119.5 . . ?
C00B C00R H00R 120.3 . . ?
C00V C00R C00B 119.4(5) . . ?
C00V C00R H00R 120.3 . . ?
C00C C00S H00S 119.3 . . ?
C00I C00S C00C 121.4(5) . . ?
C00I C00S H00S 119.3 . . ?
C00J C00T H00T 120.2 . . ?
C00Q C00T C00J 119.5(5) . . ?
C00Q C00T H00T 120.2 . . ?
C00H C00U C00I 121.7(5) . . ?
C00H C00U H00U 119.1 . . ?
C00I C00U H00U 119.1 . . ?
C008 C00V H00V 119.1 . . ?
C00R C00V C008 121.8(5) . . ?
C00R C00V H00V 119.1 . . ?
C00I C00W H00E 109.5 . . ?
C00I C00W H00G 109.5 . . ?
C00I C00W H00I 109.5 . . ?
H00E C00W H00G 109.5 . . ?
H00E C00W H00I 109.5 . . ?
H00G C00W H00I 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
S002 N006 C00B C00F 78.5(5) . . . . ?
S002 N006 C00B C00R -102.1(4) . . . . ?
S002 N006 C00D N007 -126.1(3) . . . . ?
S002 N006 C00D C00E 107.7(4) . . . . ?
S002 C009 C00C C00S -178.2(4) . . . . ?
S002 C009 C00H C00U 178.8(4) . . . . ?
O003 S002 N006 C00B 36.6(4) . . . . ?
O003 S002 N006 C00D -166.9(3) . . . . ?
O003 S002 C009 C00C -23.2(5) . . . . ?
O003 S002 C009 C00H 157.5(4) . . . . ?
O004 S002 N006 C00B 166.2(3) . . . . ?
O004 S002 N006 C00D -37.3(4) . . . . ?
O004 S002 C009 C00C -155.0(4) . . . . ?
O004 S002 C009 C00H 25.6(4) . . . . ?
N005 N007 C00D N006 80.3(5) . . . . ?
N005 N007 C00D C00E -153.5(4) . . . . ?
N005 N007 C00O C00L 0.6(5) . . . . ?
N005 C00G C00L C00O -0.1(6) . . . . ?
N006 S002 C009 C00C 91.8(4) . . . . ?
N006 S002 C009 C00H -87.6(4) . . . . ?
N006 C00B C00F C00N 176.9(4) . . . . ?
N006 C00B C00R C00V -176.8(4) . . . . ?
N006 C00D C00E I001 -178.3(3) . . . . ?
N006 C00D C00E C00M -7.4(7) . . . . ?
N007 N005 C00G C00A -179.5(4) . . . . ?
N007 N005 C00G C00L 0.5(5) . . . . ?
N007 C00D C00E I001 56.2(5) . . . . ?
N007 C00D C00E C00M -133.0(5) . . . . ?
C009 S002 N006 C00B -80.0(4) . . . . ?
C009 S002 N006 C00D 76.5(4) . . . . ?
C009 C00C C00S C00I -0.3(8) . . . . ?
C009 C00H C00U C00I -0.9(8) . . . . ?
C00A C00G C00L C00O 179.8(5) . . . . ?
C00A C00P C00Q C00T -1.2(8) . . . . ?
C00B N006 C00D N007 30.3(5) . . . . ?
C00B N006 C00D C00E -95.8(5) . . . . ?
C00B C00F C00N C008 -4.1(8) . . . . ?
C00B C00R C00V C008 3.3(8) . . . . ?
C00C C009 C00H C00U -0.6(7) . . . . ?
C00D N006 C00B C00F -77.6(5) . . . . ?
C00D N006 C00B C00R 101.8(5) . . . . ?
C00D N007 C00O C00L 171.3(4) . . . . ?
C00F C00B C00R C00V 2.6(7) . . . . ?
C00G N005 N007 C00D -172.7(4) . . . . ?
C00G N005 N007 C00O -0.7(5) . . . . ?
C00G C00A C00K C00J 178.4(4) . . . . ?
C00G C00A C00P C00Q -177.7(5) . . . . ?
C00G C00L C00O N007 -0.3(5) . . . . ?
C00H C009 C00C C00S 1.2(7) . . . . ?
C00K C00A C00G N005 -0.6(7) . . . . ?
C00K C00A C00G C00L 179.5(5) . . . . ?
C00K C00A C00P C00Q 1.2(7) . . . . ?
C00K C00J C00T C00Q 0.1(8) . . . . ?
C00N C008 C00V C00R -9.1(7) . . . . ?
C00O N007 C00D N006 -90.1(5) . . . . ?
C00O N007 C00D C00E 36.0(7) . . . . ?
C00P C00A C00G N005 178.3(4) . . . . ?
C00P C00A C00G C00L -1.7(8) . . . . ?
C00P C00A C00K C00J -0.5(7) . . . . ?
C00P C00Q C00T C00J 0.6(8) . . . . ?
C00R C00B C00F C00N -2.5(7) . . . . ?
C00S C00I C00U C00H 1.8(8) . . . . ?
C00T C00J C00K C00A -0.1(7) . . . . ?
C00U C00I C00S C00C -1.2(8) . . . . ?
C00V C008 C00N C00F 9.5(7) . . . . ?
C00W C00I C00S C00C 177.9(5) . . . . ?
C00W C00I C00U C00H -177.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
