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

data_ldb-no2phif2+2tmsntf
_database_code_depnum_ccdc_archive 'CCDC 2288458'
loop_
_audit_author_name
_audit_author_address
'Lachlan Barwise'
;La Trobe University
Australia
;
_audit_update_record             
;
2023-10-11 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2023-10-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C10 H4 F12 I N3 O10 S4), C H Cl3'
_chemical_formula_sum            'C21 H9 Cl3 F24 I2 N6 O20 S8'
_chemical_formula_weight         1737.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.4882(3)
_cell_length_b                   12.8733(3)
_cell_length_c                   15.4391(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.786(2)
_cell_angle_gamma                90
_cell_volume                     2656.09(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21635
_cell_measurement_temperature    150
_cell_measurement_theta_max      71.1500
_cell_measurement_theta_min      4.0820
_shelx_estimated_absorpt_T_max   0.464
_shelx_estimated_absorpt_T_min   0.031
_exptl_absorpt_coefficient_mu    15.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1676
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 7 -1 0.0162
7 4 -4 0.0659
3 -8 2 0.0385
-6 -5 4 0.0223
8 -2 -4 0.0952
4 2 8 0.0107

_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.8516 7.3107 -1.4507 0.6521 0.4496 0.6105
6.9467 4.4502 -4.0042 0.6110 0.4197 -0.6713
2.9169 -7.6359 1.8867 -0.7065 -0.4869 -0.5135
-6.3028 -5.1868 4.0644 -0.6708 -0.4609 0.5810
8.1337 -2.3335 -3.6769 -0.0986 0.1409 -0.9851
4.2133 1.6350 7.8253 0.5306 -0.7718 -0.3504

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52623
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.519
_diffrn_reflns_theta_min         4.087
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  26.00   0.50    1.42    --  -38.50  76.00 163.00  178
  2  ω    -20.00  67.00   0.50    1.42    --   42.60 -76.00  36.00  174
  3  ω     36.00 125.00   0.50    5.69    --  100.00 -76.00  36.00  178
  4  ω    104.00 165.00   0.50    5.69    --  100.00  76.00 163.00  122
  5  ω   -102.00 -16.00   0.50    1.42    --  -38.50 -71.00-109.61  172
  6  ω    -56.00  25.00   0.50    1.42    --  -38.50  54.00 -30.00  162
  7  ω    -74.00  14.00   0.50    1.42    --  -38.50 104.00-120.00  176
  8  ω   -101.00 -21.00   0.50    1.42    --  -38.50 -54.00  90.00  160
  9  ω   -104.00 -30.00   0.50    1.42    --  -38.50 -32.00-180.00  148
 10  ω   -101.00 -25.00   0.50    1.42    --  -38.50 -43.00   0.00  152
 11  ω   -102.00 -16.00   0.50    1.42    --  -38.50 -70.00 -28.86  172
 12  ω    -27.00  53.00   0.50    1.42    --   42.60 -21.00  30.00  160
 13  ω     -8.00  71.00   0.50    1.42    --   42.60 -89.00  90.00  158
 14  ω     34.00 108.00   0.50    1.42    --   42.60  32.00-120.00  148
 15  ω    -20.00  60.00   0.50    1.42    --   42.60 -54.00 150.00  160
 16  ω     35.00  98.00   0.50    1.42    --   42.60-138.00-150.00  126
 17  ω    -23.00  51.00   0.50    1.42    --   42.60 -32.00 -90.00  148
 18  ω     35.00  98.00   0.50    1.42    --   42.60-138.00 -60.00  126
 19  ω     34.00 108.00   0.50    1.42    --   42.60  32.00   0.00  148
 20  ω     35.00  98.00   0.50    1.42    --   42.60-138.00 120.00  126
 21  ω     34.00 108.00   0.50    1.42    --   42.60  32.00 150.00  148
 22  ω    104.00 165.00   0.50    5.69    --  100.00  77.00  30.00  122
 23  ω     35.00 109.00   0.50    5.69    --  100.00-117.00  60.00  148
 24  ω     86.00 171.00   0.50    5.69    --  100.00  17.00   0.00  170
 25  ω     30.00 106.00   0.50    5.69    --  100.00 -96.00-120.00  152
 26  ω     25.00 130.00   0.50    5.69    --  100.00  -8.00   0.00  210
 27  ω     35.00 109.00   0.50    5.69    --  100.00-117.00 120.00  148
 28  ω     38.00 126.00   0.50    5.69    --  100.00-145.00   0.00  176
 29  ω     38.00 126.00   0.50    5.69    --  100.00-145.00 150.00  176
 30  ω     38.00 126.00   0.50    5.69    --  100.00-145.00 -60.00  176
 31  ω     79.00 164.00   0.50    5.69    --  100.00  68.00 120.00  170
 32  ω     36.00 122.00   0.50    5.69    --  100.00 -68.00 150.00  172
 33  ω     35.00 109.00   0.50    5.69    --  100.00-117.00 -30.00  148
 34  ω     32.00 109.00   0.50    5.69    --  100.00 -25.00  60.00  154
 35  ω     87.00 164.00   0.50    5.69    --  100.00 145.00-120.00  154
 36  ω    104.00 165.00   0.50    5.69    --  100.00  77.00 120.00  122
 37  ω     81.00 164.00   0.50    5.69    --  100.00  60.00-164.25  166
 38  ω     34.00 109.00   0.50    5.69    --  100.00-112.00  90.34  150
 39  ω     35.00 109.00   0.50    5.69    --  100.00-117.00-150.00  148
 40  ω    105.00 170.00   0.50    5.69    --  100.00  96.00   0.00  130
 41  ω     79.00 164.00   0.50    5.69    --  100.00  67.00 -93.91  170
 42  ω     35.00 109.00   0.50    5.69    --  100.00-117.00-180.00  148
 43  ω     38.00 126.00   0.50    5.69    --  100.00-145.00 -90.00  176
 44  ω    105.00 170.00   0.50    5.69    --  100.00  96.00  90.00  130
 45  ω    104.00 165.00   0.50    5.69    --  100.00  77.00  60.00  122
 46  ω     36.00 122.00   0.50    5.69    --  100.00 -68.00 -90.00  172
 47  ω     36.00 122.00   0.50    5.69    --  100.00 -68.00  60.00  172
 48  ω     30.00 106.00   0.50    5.69    --  100.00 -96.00 -30.00  152
 49  ω     30.00 106.00   0.50    5.69    --  100.00 -96.00   0.00  152
 50  ω     37.00 119.00   0.50    5.69    --  100.00 -59.00  90.00  164
 51  ω     79.00 164.00   0.50    5.69    --  100.00  68.00 -30.00  170
 52  ω    104.00 165.00   0.50    5.69    --  100.00  77.00  90.00  122
 53  ω    102.00 165.00   0.50    5.69    --  100.00 117.00 -30.00  126
 54  ω     30.00 106.00   0.50    5.69    --  100.00 -96.00  30.00  152
 55  ω     87.00 164.00   0.50    5.69    --  100.00 145.00  30.00  154
 56  ω     37.00 113.00   0.50    5.69    --  100.00 -42.00  60.00  152
 57  ω     36.00 126.00   0.50    5.69    --  100.00 -77.00   0.00  180
 58  ω     37.00 113.00   0.50    5.69    --  100.00 -42.00-180.00  152
 59  ω     35.00 109.00   0.50    5.69    --  100.00-117.00   0.00  148
 60  ω     87.00 157.00   0.50    5.69    --  100.00 145.00 120.00  140
 61  ω     45.00 107.00   0.50    5.69    --  100.00 -42.00   0.00  124
 62  ω     99.00 125.00   0.50    5.69    --  100.00  40.00-103.40   52
 63  ω    116.00 142.00   0.50    5.69    --  100.00 145.00 -30.00   52
 64  ω    104.00 130.00   0.50    5.69    --  100.00  68.00 150.00   52
 65  ω     78.00 162.00   0.50    5.69    --  100.00  73.00  46.45  168
 66  ω    112.00 138.00   0.50    5.69    --  100.00 117.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0321684000
_diffrn_orient_matrix_UB_12      0.1115352000
_diffrn_orient_matrix_UB_13      0.0271856000
_diffrn_orient_matrix_UB_21      -0.0167410000
_diffrn_orient_matrix_UB_22      0.0335031000
_diffrn_orient_matrix_UB_23      -0.0966134000
_diffrn_orient_matrix_UB_31      -0.1094272000
_diffrn_orient_matrix_UB_32      0.0275200000
_diffrn_orient_matrix_UB_33      0.0083889000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4680
_reflns_number_total             5152
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.900
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.053
_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)+(0.0404P)²+5.0265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Cl1(0.5) C1(0.5) H1(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C00Y(H00Y), C00Z(H00Z), C012(H012)
;
_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 0.68850(2) 0.70475(2) 0.51194(2) 0.02413(8) Uani 1 1 d . . . . .
S002 S 0.52331(7) 0.81179(8) 0.63517(6) 0.0329(2) Uani 1 1 d . . . . .
S003 S 0.70942(8) 0.92177(8) 0.63383(6) 0.0352(2) Uani 1 1 d . . . . .
S004 S 0.70159(8) 0.46429(7) 0.43252(7) 0.0370(2) Uani 1 1 d . . . . .
S005 S 0.82368(7) 0.61751(8) 0.36118(7) 0.0358(2) Uani 1 1 d . . . . .
F006 F 0.5746(2) 1.0563(2) 0.5662(2) 0.0630(8) Uani 1 1 d . . . . .
F007 F 0.7719(2) 0.5261(2) 0.20880(18) 0.0605(8) Uani 1 1 d . . . . .
F008 F 0.5897(2) 0.6319(2) 0.6960(2) 0.0575(7) Uani 1 1 d . . . . .
O009 O 0.2969(2) 0.8144(3) 0.1902(2) 0.0462(8) Uani 1 1 d . . . . .
O00A O 0.9028(2) 0.5453(3) 0.3619(2) 0.0489(8) Uani 1 1 d . . . . .
O00B O 0.8405(2) 0.7253(2) 0.3775(2) 0.0464(8) Uani 1 1 d . . . . .
F00C F 0.6522(2) 0.6092(2) 0.25558(18) 0.0547(7) Uani 1 1 d . . . . .
O00D O 0.8043(2) 0.8926(2) 0.6109(2) 0.0459(7) Uani 1 1 d . . . . .
O00E O 0.4900(2) 0.9037(3) 0.6725(2) 0.0480(8) Uani 1 1 d . . . . .
F00F F 0.7703(3) 0.6916(3) 0.2052(2) 0.0699(9) Uani 1 1 d . . . . .
O00G O 0.6073(3) 0.4713(3) 0.4637(3) 0.0533(9) Uani 1 1 d . . . . .
O00H O 0.4616(2) 0.7555(3) 0.5702(2) 0.0414(7) Uani 1 1 d . . . . .
F00I F 0.4714(3) 0.6981(3) 0.7580(2) 0.0702(10) Uani 1 1 d . . . . .
F00J F 0.6216(3) 0.7574(3) 0.78602(19) 0.0674(9) Uani 1 1 d . . . . .
F00K F 0.7559(3) 0.3107(3) 0.5338(3) 0.0895(13) Uani 1 1 d . . . . .
O00L O 0.7160(3) 0.4096(3) 0.3561(2) 0.0542(8) Uani 1 1 d . . . . .
F00M F 0.6782(3) 1.0080(2) 0.48042(19) 0.0611(8) Uani 1 1 d . . . . .
O00N O 0.6981(3) 0.9541(3) 0.7196(2) 0.0544(9) Uani 1 1 d . . . . .
N00O N 0.7439(2) 0.5831(2) 0.4285(2) 0.0294(7) Uani 1 1 d . . . . .
N00P N 0.6309(2) 0.8300(2) 0.5971(2) 0.0281(6) Uani 1 1 d . . . . .
F00Q F 0.7262(3) 1.1116(2) 0.5870(3) 0.0748(10) Uani 1 1 d . . . . .
C00R C 0.5848(3) 0.7479(3) 0.4036(2) 0.0250(7) Uani 1 1 d . . . . .
Cl2 Cl 0.4470(3) 0.5409(4) 0.9207(2) 0.1961(18) Uani 1 1 d . . . . .
O00T O 0.4179(3) 0.8556(3) 0.1190(2) 0.0629(10) Uani 1 1 d . . . . .
N00U N 0.3858(3) 0.8253(3) 0.1844(2) 0.0406(8) Uani 1 1 d . . . . .
F00V F 0.7802(4) 0.4585(3) 0.5941(2) 0.0993(14) Uani 1 1 d . . . . .
C00W C 0.6137(3) 0.8244(3) 0.3485(3) 0.0309(8) Uani 1 1 d . . . . .
H00W H 0.676347 0.858770 0.361197 0.037 Uiso 1 1 calc R U . . .
F00X F 0.8782(3) 0.4053(3) 0.5072(3) 0.0927(13) Uani 1 1 d . . . . .
C00Y C 0.4949(3) 0.6951(3) 0.3896(2) 0.0291(8) Uani 1 1 d . . . . .
H00Y H 0.479137 0.642426 0.428603 0.035 Uiso 1 1 calc R U . . .
C00Z C 0.5479(3) 0.8485(3) 0.2746(3) 0.0342(8) Uani 1 1 d . . . . .
H00Z H 0.564608 0.898806 0.233875 0.041 Uiso 1 1 calc R U . . .
C010 C 0.7494(4) 0.6100(4) 0.2498(3) 0.0432(10) Uani 1 1 d . . . . .
C011 C 0.4570(3) 0.7972(3) 0.2617(3) 0.0322(8) Uani 1 1 d . . . . .
C012 C 0.4288(3) 0.7219(3) 0.3169(3) 0.0328(8) Uani 1 1 d . . . . .
H012 H 0.365271 0.689135 0.305187 0.039 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5637(5) 0.6488(4) 1.0280(4) 0.143(2) Uani 0.5 1 d . . P . .
C014 C 0.5548(4) 0.7197(4) 0.7257(3) 0.0465(11) Uani 1 1 d . . . . .
C015 C 0.6684(4) 1.0314(3) 0.5621(3) 0.0468(11) Uani 1 1 d . . . . .
C016 C 0.7852(5) 0.4060(4) 0.5224(4) 0.0619(14) Uani 1 1 d . . . . .
C1 C 0.4988(18) 0.5392(15) 1.0147(14) 0.115(6) Uani 0.5 1 d . . P . .
H1 H 0.441049 0.557428 1.046185 0.138 Uiso 0.5 1 calc R U P . .


_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 N00O 2.221(3) . ?
I001 N00P 2.282(3) . ?
I001 C00R 2.104(3) . ?
S002 O00E 1.416(3) . ?
S002 O00H 1.413(3) . ?
S002 N00P 1.654(3) . ?
S002 C014 1.839(5) . ?
S003 O00D 1.424(3) . ?
S003 O00N 1.416(3) . ?
S003 N00P 1.637(3) . ?
S003 C015 1.833(5) . ?
S004 O00G 1.423(4) . ?
S004 O00L 1.409(3) . ?
S004 N00O 1.637(3) . ?
S004 C016 1.826(6) . ?
S005 O00A 1.415(3) . ?
S005 O00B 1.424(3) . ?
S005 N00O 1.654(3) . ?
S005 C010 1.872(5) . ?
F006 C015 1.316(6) . ?
F007 C010 1.308(5) . ?
F008 C014 1.329(6) . ?
O009 N00U 1.223(5) . ?
F00C C010 1.326(6) . ?
F00F C010 1.307(6) . ?
F00I C014 1.320(5) . ?
F00J C014 1.298(6) . ?
F00K C016 1.309(6) . ?
F00M C015 1.320(6) . ?
F00Q C015 1.320(6) . ?
C00R C00W 1.391(5) . ?
C00R C00Y 1.382(5) . ?
Cl2 C1 1.55(2) 3_667 ?
Cl2 C1 1.52(2) . ?
O00T N00U 1.214(5) . ?
N00U C011 1.473(5) . ?
F00V C016 1.308(7) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.384(5) . ?
F00X C016 1.307(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C012 1.379(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.383(6) . ?
C011 C012 1.379(6) . ?
C012 H012 0.9500 . ?
Cl1 C1 1.66(2) . ?
C1 H1 1.0000 . ?

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
N00O I001 N00P 179.68(12) . . ?
C00R I001 N00O 87.98(13) . . ?
C00R I001 N00P 91.70(13) . . ?
O00E S002 N00P 111.60(18) . . ?
O00E S002 C014 106.5(2) . . ?
O00H S002 O00E 121.9(2) . . ?
O00H S002 N00P 106.33(17) . . ?
O00H S002 C014 105.2(2) . . ?
N00P S002 C014 103.77(19) . . ?
O00D S003 N00P 106.56(17) . . ?
O00D S003 C015 105.1(2) . . ?
O00N S003 O00D 121.7(2) . . ?
O00N S003 N00P 112.93(19) . . ?
O00N S003 C015 106.1(2) . . ?
N00P S003 C015 102.6(2) . . ?
O00G S004 N00O 106.63(18) . . ?
O00G S004 C016 104.9(3) . . ?
O00L S004 O00G 123.1(2) . . ?
O00L S004 N00O 110.26(19) . . ?
O00L S004 C016 106.8(3) . . ?
N00O S004 C016 103.3(2) . . ?
O00A S005 O00B 122.5(2) . . ?
O00A S005 N00O 111.94(19) . . ?
O00A S005 C010 106.4(2) . . ?
O00B S005 N00O 104.56(17) . . ?
O00B S005 C010 105.4(2) . . ?
N00O S005 C010 104.5(2) . . ?
S004 N00O I001 119.37(16) . . ?
S004 N00O S005 122.27(19) . . ?
S005 N00O I001 118.32(17) . . ?
S002 N00P I001 119.24(16) . . ?
S003 N00P I001 117.05(16) . . ?
S003 N00P S002 122.45(19) . . ?
C00W C00R I001 117.5(3) . . ?
C00Y C00R I001 118.0(3) . . ?
C00Y C00R C00W 124.4(3) . . ?
C1 Cl2 C1 42.3(12) . 3_667 ?
O009 N00U C011 116.8(4) . . ?
O00T N00U O009 124.1(4) . . ?
O00T N00U C011 119.1(4) . . ?
C00R C00W H00W 121.2 . . ?
C00Z C00W C00R 117.5(3) . . ?
C00Z C00W H00W 121.2 . . ?
C00R C00Y H00Y 121.2 . . ?
C012 C00Y C00R 117.5(4) . . ?
C012 C00Y H00Y 121.2 . . ?
C00W C00Z H00Z 121.0 . . ?
C011 C00Z C00W 117.9(4) . . ?
C011 C00Z H00Z 121.0 . . ?
F007 C010 S005 110.9(3) . . ?
F007 C010 F00C 108.8(4) . . ?
F00C C010 S005 110.5(3) . . ?
F00F C010 S005 108.4(3) . . ?
F00F C010 F007 109.2(4) . . ?
F00F C010 F00C 109.1(4) . . ?
C00Z C011 N00U 117.8(4) . . ?
C012 C011 N00U 118.0(4) . . ?
C012 C011 C00Z 124.1(4) . . ?
C00Y C012 C011 118.5(4) . . ?
C00Y C012 H012 120.8 . . ?
C011 C012 H012 120.8 . . ?
F008 C014 S002 110.0(3) . . ?
F00I C014 S002 107.5(3) . . ?
F00I C014 F008 108.1(4) . . ?
F00J C014 S002 111.7(4) . . ?
F00J C014 F008 108.8(4) . . ?
F00J C014 F00I 110.6(4) . . ?
F006 C015 S003 111.9(3) . . ?
F006 C015 F00M 108.8(4) . . ?
F006 C015 F00Q 109.1(4) . . ?
F00M C015 S003 109.9(3) . . ?
F00Q C015 S003 108.0(4) . . ?
F00Q C015 F00M 109.1(4) . . ?
F00K C016 S004 108.7(4) . . ?
F00V C016 S004 109.5(4) . . ?
F00V C016 F00K 108.6(5) . . ?
F00X C016 S004 112.0(4) . . ?
F00X C016 F00K 109.4(5) . . ?
F00X C016 F00V 108.5(5) . . ?
Cl2 C1 Cl2 137.7(12) . 3_667 ?
Cl2 C1 Cl1 106.9(12) 3_667 . ?
Cl2 C1 Cl1 105.8(14) . . ?
Cl2 C1 H1 100.0 . . ?
Cl2 C1 H1 100.0 3_667 . ?
Cl1 C1 H1 100.0 . . ?

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 C00R C00W C00Z 176.3(3) . . . . ?
I001 C00R C00Y C012 -178.0(3) . . . . ?
O009 N00U C011 C00Z -151.3(4) . . . . ?
O009 N00U C011 C012 28.3(6) . . . . ?
O00A S005 N00O I001 136.8(2) . . . . ?
O00A S005 N00O S004 -45.7(3) . . . . ?
O00A S005 C010 F007 15.3(4) . . . . ?
O00A S005 C010 F00C 136.1(3) . . . . ?
O00A S005 C010 F00F -104.5(3) . . . . ?
O00B S005 N00O I001 2.0(3) . . . . ?
O00B S005 N00O S004 179.5(2) . . . . ?
O00B S005 C010 F007 146.8(3) . . . . ?
O00B S005 C010 F00C -92.4(3) . . . . ?
O00B S005 C010 F00F 27.0(4) . . . . ?
O00D S003 N00P I001 -7.2(2) . . . . ?
O00D S003 N00P S002 159.9(2) . . . . ?
O00D S003 C015 F006 170.0(3) . . . . ?
O00D S003 C015 F00M 49.0(4) . . . . ?
O00D S003 C015 F00Q -69.9(4) . . . . ?
O00E S002 N00P I001 -169.09(19) . . . . ?
O00E S002 N00P S003 24.1(3) . . . . ?
O00E S002 C014 F008 -178.2(3) . . . . ?
O00E S002 C014 F00I 64.3(4) . . . . ?
O00E S002 C014 F00J -57.2(4) . . . . ?
O00G S004 N00O I001 23.1(3) . . . . ?
O00G S004 N00O S005 -154.4(2) . . . . ?
O00G S004 C016 F00K 66.2(5) . . . . ?
O00G S004 C016 F00V -52.3(5) . . . . ?
O00G S004 C016 F00X -172.7(4) . . . . ?
O00H S002 N00P I001 -34.0(2) . . . . ?
O00H S002 N00P S003 159.2(2) . . . . ?
O00H S002 C014 F008 51.2(4) . . . . ?
O00H S002 C014 F00I -66.3(4) . . . . ?
O00H S002 C014 F00J 172.1(3) . . . . ?
O00L S004 N00O I001 159.0(2) . . . . ?
O00L S004 N00O S005 -18.5(3) . . . . ?
O00L S004 C016 F00K -65.9(5) . . . . ?
O00L S004 C016 F00V 175.5(4) . . . . ?
O00L S004 C016 F00X 55.1(5) . . . . ?
O00N S003 N00P I001 -143.3(2) . . . . ?
O00N S003 N00P S002 23.8(3) . . . . ?
O00N S003 C015 F006 -59.9(4) . . . . ?
O00N S003 C015 F00M 179.0(3) . . . . ?
O00N S003 C015 F00Q 60.2(4) . . . . ?
N00O S004 C016 F00K 177.7(4) . . . . ?
N00O S004 C016 F00V 59.2(5) . . . . ?
N00O S004 C016 F00X -61.2(5) . . . . ?
N00O S005 C010 F007 -103.3(3) . . . . ?
N00O S005 C010 F00C 17.5(4) . . . . ?
N00O S005 C010 F00F 137.0(3) . . . . ?
N00P S002 C014 F008 -60.3(4) . . . . ?
N00P S002 C014 F00I -177.8(3) . . . . ?
N00P S002 C014 F00J 60.6(4) . . . . ?
N00P S003 C015 F006 58.7(4) . . . . ?
N00P S003 C015 F00M -62.3(4) . . . . ?
N00P S003 C015 F00Q 178.9(3) . . . . ?
C00R C00W C00Z C011 1.7(6) . . . . ?
C00R C00Y C012 C011 1.6(6) . . . . ?
O00T N00U C011 C00Z 30.1(6) . . . . ?
O00T N00U C011 C012 -150.3(4) . . . . ?
N00U C011 C012 C00Y -179.8(4) . . . . ?
C00W C00R C00Y C012 -1.3(6) . . . . ?
C00W C00Z C011 N00U 178.1(4) . . . . ?
C00W C00Z C011 C012 -1.4(7) . . . . ?
C00Y C00R C00W C00Z -0.4(6) . . . . ?
C00Z C011 C012 C00Y -0.3(6) . . . . ?
C010 S005 N00O I001 -108.5(2) . . . . ?
C010 S005 N00O S004 69.0(3) . . . . ?
C014 S002 N00P I001 76.7(2) . . . . ?
C014 S002 N00P S003 -90.1(3) . . . . ?
C015 S003 N00P I001 103.0(2) . . . . ?
C015 S003 N00P S002 -90.0(3) . . . . ?
C016 S004 N00O I001 -87.1(3) . . . . ?
C016 S004 N00O S005 95.4(3) . . . . ?
C1 Cl2 C1 Cl2 0.001(3) 3_667 . . 3_667 ?
C1 Cl2 C1 Cl1 139(3) 3_667 . . . ?

_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 2.219
_oxdiff_exptl_absorpt_empirical_full_min 0.559
