# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_aks52
_database_code_depnum_ccdc_archive 'CCDC 2120442'
loop_
_audit_author_name
_audit_author_address
'Rangu Prasad'
;University of Hyderabad
India
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2020-01-21
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C28 H23 I2 N O5 S)'
_chemical_formula_sum            'C H I N O S'
_chemical_formula_weight         201.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S I'
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'
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'
I I -0.4742 1.8119 '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                   12.2400(3)
_cell_length_b                   9.6340(3)
_cell_length_c                   24.0129(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.000(2)
_cell_angle_gamma                90
_cell_volume                     2829.88(13)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    16821
_cell_measurement_temperature    297.82(10)
_cell_measurement_theta_max      26.8140
_cell_measurement_theta_min      2.1240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28730
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.005
_diffrn_reflns_theta_min         1.895
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.82(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  33.00   0.50   10.39    --  -14.97  15.00  55.00  114
  2  ω     -5.00  20.00   0.50   10.39    --   16.22  15.00  55.00   50
  3  ω    -10.00  89.00   0.50   10.39    --   16.22  30.00  60.00  198
  4  ω      6.00  86.00   0.50   10.39    --   16.22  61.00  60.00  160
  5  ω    -36.00  14.00   0.50   10.39    --  -14.97 -94.00 -30.00  100
  6  ω     -7.00  42.00   0.50   10.39    --   16.22 -15.00-115.00   98
  7  ω    -33.00  -8.00   0.50   10.39    --   16.22 -94.00-120.00   50
  8  ω     29.00  71.00   0.50   10.39    --   16.22-125.00-120.00   84
  9  ω    -61.00 -11.00   0.50   10.39    --   16.22 -15.00-115.00  100
 10  ω    -68.00 -29.00   0.50   10.39    --  -14.97 -15.00-115.00   78
 11  ω    -72.00   3.00   0.50   10.39    --  -14.97 -45.00-120.00  150
 12  ω    -61.00 -22.00   0.50   10.39    --  -14.97 125.00-180.00   78
 13  ω    -56.00 -27.00   0.50   10.39    --  -14.97 125.00   0.00   58
 14  ω    -41.00 -12.00   0.50   10.39    --  -14.97 125.00 120.00   58
 15  ω    -36.00  40.00   0.50   10.39    --   16.22 -94.00 150.00  152
 16  ω     14.00  39.00   0.50   10.39    --   16.22-125.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0206485000
_diffrn_orient_matrix_UB_12      -0.0122782000
_diffrn_orient_matrix_UB_13      0.0275280000
_diffrn_orient_matrix_UB_21      0.0541458000
_diffrn_orient_matrix_UB_22      0.0072283000
_diffrn_orient_matrix_UB_23      -0.0091875000
_diffrn_orient_matrix_UB_31      -0.0018978000
_diffrn_orient_matrix_UB_32      0.0722360000
_diffrn_orient_matrix_UB_33      0.0056072000
_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              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4539
_reflns_number_total             5920
_reflns_odcompleteness_completeness 99.68
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.213
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1689
_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:
 C00F(H00F)
2.b Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00I(H00I), C00J(H00J), C00L(H00L), C00N(H00N),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C010(H010)
2.d Idealised Me refined as rotating group:
 C00Z(H00D,H00E,H00H), C011(H01A,H01B,H01C)
;
_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 0.78985(3) 0.59870(5) 0.20516(2) 0.0895(2) Uani 1 1 d . . . . .
I002 I 0.10183(3) 0.59032(5) 0.40001(2) 0.1067(2) Uani 1 1 d . . . . .
S003 S 0.69464(7) 0.50728(9) 0.43976(3) 0.0443(2) Uani 1 1 d . . . . .
O004 O 0.51532(19) 0.5181(3) 0.30499(9) 0.0452(6) Uani 1 1 d . . . . .
O005 O 0.48984(19) 0.6508(3) 0.38306(9) 0.0442(5) Uani 1 1 d . . . . .
O006 O 0.7987(2) 0.4429(3) 0.43509(13) 0.0604(7) Uani 1 1 d . . . . .
O007 O 0.6174(2) 0.4583(3) 0.47804(10) 0.0569(7) Uani 1 1 d . . . . .
O008 O 0.3355(3) 0.7572(3) 0.40538(13) 0.0681(8) Uani 1 1 d . . . . .
N009 N 0.6363(2) 0.4914(3) 0.37685(11) 0.0419(6) Uani 1 1 d . . . . .
C00A C 0.4268(3) 0.2791(4) 0.35647(13) 0.0420(7) Uani 1 1 d . . . . .
C00B C 0.5220(3) 0.5165(3) 0.36382(12) 0.0408(7) Uani 1 1 d . . . . .
C00C C 0.3631(3) 0.1402(4) 0.27812(17) 0.0567(10) Uani 1 1 d . . . . .
H00C H 0.324773 0.134685 0.244063 0.068 Uiso 1 1 calc R . . . .
C00D C 0.6171(3) 0.5425(4) 0.28342(14) 0.0454(8) Uani 1 1 d . . . . .
C00E C 0.4120(4) 0.0227(4) 0.30028(16) 0.0540(9) Uani 1 1 d . . . . .
C00F C 0.4389(3) 0.4142(3) 0.38677(14) 0.0401(7) Uani 1 1 d . . . . .
H00F H 0.463227 0.392343 0.425077 0.048 Uiso 1 1 calc R . . . .
C00G C 0.4668(3) 0.0338(4) 0.35151(16) 0.0521(9) Uani 1 1 d . . . . .
H00G H 0.498930 -0.044595 0.367627 0.063 Uiso 1 1 calc R . . . .
C00H C 0.7548(4) 0.9661(4) 0.46691(15) 0.0585(10) Uani 1 1 d . . . . .
C00I C 0.3700(3) 0.2665(4) 0.30569(15) 0.0511(9) Uani 1 1 d . . . . .
H00I H 0.335950 0.344055 0.289889 0.061 Uiso 1 1 calc R . . . .
C00J C 0.4744(3) 0.1603(4) 0.37927(14) 0.0450(8) Uani 1 1 d . . . . .
H00J H 0.511950 0.165317 0.413556 0.054 Uiso 1 1 calc R . . . .
C00K C 0.6288(3) 0.5715(4) 0.22994(15) 0.0515(9) Uani 1 1 d . . . . .
C00L C 0.8142(3) 0.7435(4) 0.43556(18) 0.0585(10) Uani 1 1 d . . . . .
H00L H 0.867502 0.687962 0.420194 0.070 Uiso 1 1 calc R . . . .
C00M C 0.3394(3) 0.5072(4) 0.39040(14) 0.0458(8) Uani 1 1 d . . . . .
C00N C 0.6594(4) 0.9046(4) 0.48305(17) 0.0565(10) Uani 1 1 d . . . . .
H00N H 0.606891 0.959226 0.499555 0.068 Uiso 1 1 calc R . . . .
C00O C 0.5414(3) 0.5789(4) 0.18619(15) 0.0531(10) Uani 1 1 d . . . . .
C00P C 0.3807(3) 0.6511(4) 0.39436(14) 0.0474(8) Uani 1 1 d . . . . .
C00Q C 0.7177(3) 0.6862(4) 0.45132(13) 0.0436(8) Uani 1 1 d . . . . .
C00R C 0.7012(3) 0.5314(5) 0.32921(15) 0.0535(9) Uani 1 1 d . . . . .
H00A H 0.755233 0.461183 0.321178 0.064 Uiso 1 1 calc R . . . .
H00B H 0.737877 0.619493 0.335804 0.064 Uiso 1 1 calc R . . . .
C00S C 0.6391(3) 0.7660(4) 0.47570(14) 0.0505(9) Uani 1 1 d . . . . .
H00S H 0.573937 0.726799 0.486850 0.061 Uiso 1 1 calc R . . . .
C00T C 0.8324(4) 0.8849(4) 0.4426(2) 0.0660(12) Uani 1 1 d . . . . .
H00T H 0.896918 0.924648 0.430854 0.079 Uiso 1 1 calc R . . . .
C00U C 0.2379(3) 0.4654(5) 0.39133(19) 0.0643(11) Uani 1 1 d . . . . .
H00U H 0.225566 0.370550 0.387744 0.077 Uiso 1 1 calc R . . . .
C00V C 0.5417(4) 0.6818(5) 0.14575(17) 0.0664(11) Uani 1 1 d . . . . .
H00V H 0.597796 0.746851 0.145881 0.080 Uiso 1 1 calc R . . . .
C00W C 0.4578(4) 0.4815(6) 0.18405(18) 0.0727(13) Uani 1 1 d . . . . .
H00W H 0.457542 0.409659 0.209904 0.087 Uiso 1 1 calc R . . . .
C00X C 0.4584(5) 0.6877(6) 0.10510(19) 0.0845(16) Uani 1 1 d . . . . .
H00X H 0.458810 0.757036 0.078158 0.101 Uiso 1 1 calc R . . . .
C00Y C 0.3769(6) 0.5934(7) 0.1045(2) 0.093(2) Uani 1 1 d . . . . .
H00Y H 0.321379 0.598145 0.077092 0.111 Uiso 1 1 calc R . . . .
C00Z C 0.4070(5) -0.1139(5) 0.2695(2) 0.0781(15) Uani 1 1 d . . . . .
H00D H 0.337891 -0.157691 0.275263 0.117 Uiso 1 1 calc GR . . . .
H00E H 0.464991 -0.173117 0.283148 0.117 Uiso 1 1 calc GR . . . .
H00H H 0.414916 -0.097595 0.230360 0.117 Uiso 1 1 calc GR . . . .
C010 C 0.3754(5) 0.4909(7) 0.1439(2) 0.0934(18) Uani 1 1 d . . . . .
H010 H 0.318278 0.427181 0.143468 0.112 Uiso 1 1 calc R . . . .
C011 C 0.7749(6) 1.1198(5) 0.4748(2) 0.0875(17) Uani 1 1 d . . . . .
H01A H 0.770829 1.165462 0.439266 0.131 Uiso 1 1 calc GR . . . .
H01B H 0.846209 1.133890 0.491862 0.131 Uiso 1 1 calc GR . . . .
H01C H 0.720605 1.157779 0.498355 0.131 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 C00K 2.095(4) . ?
I002 C00U 2.071(4) . ?
S003 O006 1.424(3) . ?
S003 O007 1.422(3) . ?
S003 N009 1.655(3) . ?
S003 C00Q 1.767(4) . ?
O004 C00B 1.412(4) . ?
O004 C00D 1.386(4) . ?
O005 C00B 1.434(4) . ?
O005 C00P 1.372(4) . ?
O008 C00P 1.196(4) . ?
N009 C00B 1.444(4) . ?
N009 C00R 1.467(4) . ?
C00A C00F 1.496(5) . ?
C00A C00I 1.388(5) . ?
C00A C00J 1.389(5) . ?
C00B C00F 1.533(5) . ?
C00C H00C 0.9300 . ?
C00C C00E 1.379(6) . ?
C00C C00I 1.386(5) . ?
C00D C00K 1.327(5) . ?
C00D C00R 1.484(5) . ?
C00E C00G 1.384(5) . ?
C00E C00Z 1.510(6) . ?
C00F H00F 0.9800 . ?
C00F C00M 1.516(5) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.390(5) . ?
C00H C00N 1.377(7) . ?
C00H C00T 1.376(6) . ?
C00H C011 1.512(6) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00K C00O 1.475(5) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.369(5) . ?
C00L C00T 1.390(6) . ?
C00M C00P 1.477(5) . ?
C00M C00U 1.307(5) . ?
C00N H00N 0.9300 . ?
C00N C00S 1.368(5) . ?
C00O C00V 1.387(6) . ?
C00O C00W 1.388(6) . ?
C00Q C00S 1.379(5) . ?
C00R H00A 0.9700 . ?
C00R H00B 0.9700 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00X 1.387(7) . ?
C00W H00W 0.9300 . ?
C00W C010 1.374(7) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.349(9) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.369(9) . ?
C00Z H00D 0.9600 . ?
C00Z H00E 0.9600 . ?
C00Z H00H 0.9600 . ?
C010 H010 0.9300 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 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
O006 S003 N009 104.24(16) . . ?
O006 S003 C00Q 107.39(17) . . ?
O007 S003 O006 121.51(18) . . ?
O007 S003 N009 106.50(15) . . ?
O007 S003 C00Q 109.17(17) . . ?
N009 S003 C00Q 107.17(15) . . ?
C00D O004 C00B 110.7(2) . . ?
C00P O005 C00B 110.2(3) . . ?
C00B N009 S003 124.5(2) . . ?
C00B N009 C00R 109.5(3) . . ?
C00R N009 S003 117.3(2) . . ?
C00I C00A C00F 122.8(3) . . ?
C00I C00A C00J 117.7(3) . . ?
C00J C00A C00F 119.5(3) . . ?
O004 C00B O005 107.8(2) . . ?
O004 C00B N009 103.9(2) . . ?
O004 C00B C00F 110.5(3) . . ?
O005 C00B N009 110.9(3) . . ?
O005 C00B C00F 105.7(3) . . ?
N009 C00B C00F 117.7(3) . . ?
C00E C00C H00C 119.4 . . ?
C00E C00C C00I 121.2(4) . . ?
C00I C00C H00C 119.4 . . ?
O004 C00D C00R 108.7(3) . . ?
C00K C00D O004 121.7(3) . . ?
C00K C00D C00R 129.6(3) . . ?
C00C C00E C00G 118.0(4) . . ?
C00C C00E C00Z 121.1(4) . . ?
C00G C00E C00Z 120.9(4) . . ?
C00A C00F C00B 116.1(3) . . ?
C00A C00F H00F 106.9 . . ?
C00A C00F C00M 118.4(3) . . ?
C00B C00F H00F 106.9 . . ?
C00M C00F C00B 100.7(3) . . ?
C00M C00F H00F 106.9 . . ?
C00E C00G H00G 119.5 . . ?
C00E C00G C00J 121.1(4) . . ?
C00J C00G H00G 119.5 . . ?
C00N C00H C011 121.5(4) . . ?
C00T C00H C00N 118.6(4) . . ?
C00T C00H C011 119.9(5) . . ?
C00A C00I H00I 119.4 . . ?
C00C C00I C00A 121.1(3) . . ?
C00C C00I H00I 119.4 . . ?
C00A C00J C00G 120.9(3) . . ?
C00A C00J H00J 119.6 . . ?
C00G C00J H00J 119.6 . . ?
C00D C00K I001 115.8(3) . . ?
C00D C00K C00O 126.9(3) . . ?
C00O C00K I001 117.2(2) . . ?
C00Q C00L H00L 120.1 . . ?
C00Q C00L C00T 119.9(4) . . ?
C00T C00L H00L 120.1 . . ?
C00P C00M C00F 106.6(3) . . ?
C00U C00M C00F 125.8(4) . . ?
C00U C00M C00P 127.6(4) . . ?
C00H C00N H00N 118.8 . . ?
C00S C00N C00H 122.4(4) . . ?
C00S C00N H00N 118.8 . . ?
C00V C00O C00K 120.9(4) . . ?
C00V C00O C00W 118.5(4) . . ?
C00W C00O C00K 120.6(4) . . ?
O005 C00P C00M 108.6(3) . . ?
O008 C00P O005 120.4(4) . . ?
O008 C00P C00M 131.0(4) . . ?
C00L C00Q S003 119.0(3) . . ?
C00L C00Q C00S 120.9(4) . . ?
C00S C00Q S003 120.1(3) . . ?
N009 C00R C00D 102.5(3) . . ?
N009 C00R H00A 111.3 . . ?
N009 C00R H00B 111.3 . . ?
C00D C00R H00A 111.3 . . ?
C00D C00R H00B 111.3 . . ?
H00A C00R H00B 109.2 . . ?
C00N C00S C00Q 118.2(4) . . ?
C00N C00S H00S 120.9 . . ?
C00Q C00S H00S 120.9 . . ?
C00H C00T C00L 119.9(4) . . ?
C00H C00T H00T 120.0 . . ?
C00L C00T H00T 120.0 . . ?
I002 C00U H00U 116.9 . . ?
C00M C00U I002 126.2(3) . . ?
C00M C00U H00U 116.9 . . ?
C00O C00V H00V 119.9 . . ?
C00O C00V C00X 120.2(5) . . ?
C00X C00V H00V 119.9 . . ?
C00O C00W H00W 119.9 . . ?
C010 C00W C00O 120.3(5) . . ?
C010 C00W H00W 119.9 . . ?
C00V C00X H00X 119.8 . . ?
C00Y C00X C00V 120.3(5) . . ?
C00Y C00X H00X 119.8 . . ?
C00X C00Y H00Y 119.8 . . ?
C00X C00Y C010 120.4(5) . . ?
C010 C00Y H00Y 119.8 . . ?
C00E C00Z H00D 109.5 . . ?
C00E C00Z H00E 109.5 . . ?
C00E C00Z H00H 109.5 . . ?
H00D C00Z H00E 109.5 . . ?
H00D C00Z H00H 109.5 . . ?
H00E C00Z H00H 109.5 . . ?
C00W C010 H010 119.8 . . ?
C00Y C010 C00W 120.4(6) . . ?
C00Y C010 H010 119.8 . . ?
C00H C011 H01A 109.5 . . ?
C00H C011 H01B 109.5 . . ?
C00H C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?

_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 1.746
_oxdiff_exptl_absorpt_empirical_full_min 0.667
