# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_li121
_database_code_depnum_ccdc_archive 'CCDC 2263536'
loop_
_audit_author_name
_audit_author_address
'Lachlan Barwise'
;La Trobe University
Australia
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_audit_creation_date             2023-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H4 F6 I N O7 S'
_chemical_formula_sum            'C9 H4 F6 I N O7 S'
_chemical_formula_weight         511.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 I S O7 F6 N H4'
_chemical_oxdiff_usercomment     '4-nitropifa+ tmsotf'
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'
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'
F F 0.0727 0.0534 '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'
I I -0.3257 6.8362 '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                   9.58430(10)
_cell_length_b                   10.5374(2)
_cell_length_c                   15.3990(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.2460(10)
_cell_angle_gamma                90
_cell_volume                     1554.83(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9664
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      71.1010
_cell_measurement_theta_min      4.5910
_shelx_estimated_absorpt_T_max   0.525
_shelx_estimated_absorpt_T_min   0.060
_exptl_absorpt_coefficient_mu    18.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17226
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.323
_diffrn_reflns_theta_min         5.086
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(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 0.998
_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 -38.00   0.50    0.40    --  -38.50 115.00  34.00   50
  2  ω   -104.00 -48.00   0.50    0.40    --  -38.50-168.00 160.00  112
  3  ω   -104.00 -78.00   0.50    0.40    --  -38.50 168.00 179.00   52
  4  ω    -23.00   2.00   0.50    0.40    --  -38.50 115.00  34.00   50
  5  ω     30.00  78.00   0.50    0.40    --   42.60-115.00 -54.00   96
  6  ω     84.00 109.00   0.50    0.40    --   42.60-168.00 160.00   50
  7  ω     83.00 108.00   0.50    1.02    --  100.00-115.00 -54.00   50
  8  ω    119.00 157.00   0.50    1.02    --  100.00 115.00  34.00   76
  9  ω     86.00 111.00   0.50    1.02    --  100.00 168.00 179.00   50
 10  ω    -54.00 -19.00   0.50    0.40    --  -38.50  54.00   0.00   70
 11  ω    -52.00 -27.00   0.50    0.40    --  -38.50 -43.00 120.00   50
 12  ω    -74.00 -31.00   0.50    0.40    --  -38.50 -32.00-150.00   86
 13  ω    -11.00  23.00   0.50    0.40    --  -38.50  32.00 -90.00   68
 14  ω     -5.00  21.00   0.50    0.40    --  -38.50  54.00   0.00   52
 15  ω    -31.00  27.00   0.50    0.40    --  -38.50  32.00-120.00  116
 16  ω    -99.00 -73.00   0.50    0.40    --  -38.50 -43.00 120.00   52
 17  ω    -73.00 -24.00   0.50    0.40    --  -38.50 -65.00 120.00   98
 18  ω    -11.00  15.00   0.50    0.40    --  -38.50  65.00  30.00   52
 19  ω    -46.00 -15.00   0.50    0.40    --  -38.50  32.00 -90.00   62
 20  ω   -102.00 -77.00   0.50    0.40    --  -38.50 -65.00 120.00   50
 21  ω    -83.00 -32.00   0.50    0.40    --  -38.50 -32.00  30.00  102
 22  ω    -22.00  16.00   0.50    0.40    --   42.60 -32.00 -90.00   76
 23  ω     81.00 107.00   0.50    0.40    --   42.60  32.00   0.00   52
 24  ω      3.00  49.00   0.50    0.40    --   42.60 -43.00  60.00   92
 25  ω      8.00  49.00   0.50    0.40    --   42.60-104.00-150.00   82
 26  ω     20.00  75.00   0.50    0.40    --   42.60-104.00  30.00  110
 27  ω     44.00  69.00   0.50    0.40    --   42.60  32.00   0.00   50
 28  ω     20.00  46.00   0.50    0.40    --   42.60 -32.00 -90.00   52
 29  ω     75.00 101.00   0.50    1.02    --  100.00 -25.00 -90.00   52
 30  ω     33.00  58.00   0.50    1.02    --  100.00 -25.00 -90.00   50
 31  ω    120.00 150.00   0.50    1.02    --  100.00  42.00-120.00   60
 32  ω    126.00 152.00   0.50    1.02    --  100.00 145.00-180.00   52
 33  ω    139.00 164.00   0.50    1.02    --  100.00 145.00 -60.00   50
 34  ω     91.00 133.00   0.50    1.02    --  100.00 145.00 -60.00   84
 35  ω     80.00 119.00   0.50    1.02    --  100.00  68.00  30.00   78
 36  ω     27.00  53.00   0.50    1.02    --  100.00  -8.00  30.00   52
 37  ω     82.00 162.00   0.50    1.02    --  100.00  59.00 -60.00  160
 38  ω    111.00 137.00   0.50    1.02    --  100.00  33.00  60.00   52
 39  ω     80.00 108.00   0.50    1.02    --  100.00-117.00-120.00   56
 40  ω     38.00  85.00   0.50    1.02    --  100.00 -42.00-120.00   94
 41  ω     35.00 106.00   0.50    1.02    --  100.00-117.00 -90.00  142
 42  ω     87.00 113.00   0.50    1.02    --  100.00  42.00-120.00   52
 43  ω    114.00 139.00   0.50    1.02    --  100.00   8.00   0.00   50
 44  ω     35.00 109.00   0.50    1.02    --  100.00-117.00 150.00  148
 45  ω    105.00 136.00   0.50    1.02    --  100.00  96.00-180.00   62
 46  ω     68.00  94.00   0.50    1.02    --  100.00 -96.00 -30.00   52
 47  ω    112.00 137.00   0.50    1.02    --  100.00  96.00  30.00   50
 48  ω     71.00 126.00   0.50    1.02    --  100.00-145.00 150.00  110
 49  ω     33.00  91.00   0.50    1.02    --  100.00 -25.00   0.00  116
 50  ω    142.00 170.00   0.50    1.02    --  100.00  96.00  30.00   56
 51  ω     52.00 124.00   0.50    1.02    --  100.00 -77.00 -60.00  144
 52  ω     38.00  70.00   0.50    1.02    --  100.00-145.00 -60.00   64
 53  ω     65.00 111.00   0.50    1.02    --  100.00 -50.00 -90.00   92
 54  ω    103.00 165.00   0.50    1.02    --  100.00 117.00 -30.00  124
 55  ω     94.00 126.00   0.50    1.02    --  100.00-145.00 -90.00   64
 56  ω    107.00 149.00   0.50    1.02    --  100.00  96.00  60.00   84
 57  ω     72.00 109.00   0.50    1.02    --  100.00 -42.00  60.00   74
 58  ω     42.00  67.00   0.50    1.02    --  100.00 -96.00 -90.00   50
 59  ω     78.00 104.00   0.50    1.02    --  100.00 -96.00 -90.00   52
 60  ω     83.00 112.00   0.50    1.02    --  100.00 -87.00 -30.00   58
 61  ω     91.00 167.00   0.50    1.02    --  100.00  25.00  30.00  152
 62  ω     76.00 112.00   0.50    1.02    --  100.00 -68.00-150.00   72
 63  ω    139.00 164.00   0.50    1.02    --  100.00  68.00  30.00   50
 64  ω     52.00 108.00   0.50    1.02    --  100.00 -50.00   0.00  112
 65  ω     54.00  85.00   0.50    1.02    --  100.00  -8.00  30.00   62
 66  ω     93.00 129.00   0.50    1.02    --  100.00  -8.00  30.00   72
 67  ω    120.00 145.00   0.50    1.02    --  100.00  96.00  90.00   50
 68  ω    113.00 138.00   0.50    1.02    --  100.00  50.00 -30.00   50
 69  ω     72.00 106.00   0.50    1.02    --  100.00 -33.00-120.00   68
 70  ω    139.00 164.00   0.50    1.02    --  100.00 145.00-150.00   50
 71  ω     32.00  57.00   0.50    1.02    --  100.00 -96.00-150.00   50
 72  ω    134.00 159.00   0.50    1.02    --  100.00 117.00 150.00   50
 73  ω     39.00 108.00   0.50    1.02    --  100.00 -33.00  60.00  138
 74  ω     54.00 118.00   0.50    1.02    --  100.00 -68.00  90.00  128
 75  ω     65.00  90.00   0.50    1.02    --  100.00 -54.00  76.98   50
 76  ω     71.00  97.00   0.50    1.02    --  100.00   8.00   0.00   52
 77  ω     73.00  98.00   0.50    1.02    --  100.00-168.00 160.00   50
;
_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      -0.0254898000
_diffrn_orient_matrix_UB_12      -0.0243052000
_diffrn_orient_matrix_UB_13      0.0970461000
_diffrn_orient_matrix_UB_21      -0.1586172000
_diffrn_orient_matrix_UB_22      -0.0014355000
_diffrn_orient_matrix_UB_23      -0.0184163000
_diffrn_orient_matrix_UB_31      0.0058780000
_diffrn_orient_matrix_UB_32      -0.1441373000
_diffrn_orient_matrix_UB_33      -0.0161532000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2757
_reflns_number_total             3008
_reflns_odcompleteness_completeness 94.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         2.033
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.00082(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3008
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.095
_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)+(0.0739P)²+2.1170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1275
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C00O-F00L \\sim C00O-F00M
 with sigma of 0.02
 C00O-F1AB \\sim C00O-F1AC
 with sigma of 0.02
 C00O-F2 \\sim C00O-F2A
 with sigma of 0.02
3. Others
 Sof(F1AC)=Sof(F2A)=Sof(F00M)=1-FVAR(1)
 Sof(F00L)=Sof(F1AB)=Sof(F2)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00I(H00I), C00L(H00L)
;
_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 0.81707(3) 0.61661(3) 0.35418(2) 0.04065(18) Uani 1 1 d . . . . .
S002 S 0.91228(17) 0.66019(17) 0.55356(10) 0.0577(4) Uani 1 1 d . . . . .
O003 O 0.8234(4) 0.5946(4) 0.2196(3) 0.0450(9) Uani 1 1 d . . . . .
O004 O 0.7854(5) 0.6347(5) 0.4978(3) 0.0589(11) Uani 1 1 d . . . . .
O005 O 0.8124(5) 0.8056(4) 0.2015(3) 0.0576(10) Uani 1 1 d . . . . .
F006 F 1.0022(6) 0.8696(5) 0.6207(4) 0.0985(17) Uani 1 1 d . . . . .
O007 O 0.1093(5) 0.6695(6) 0.2825(4) 0.0777(15) Uani 1 1 d . . . . .
O008 O 1.0368(5) 0.6472(6) 0.5058(4) 0.0725(13) Uani 1 1 d . . . . .
C009 C 0.6062(5) 0.6630(5) 0.3461(3) 0.0363(10) Uani 1 1 d . . . . .
C00A C 0.3337(5) 0.7234(6) 0.3259(3) 0.0433(11) Uani 1 1 d . . . . .
N00B N 0.1852(5) 0.7551(6) 0.3097(4) 0.0605(14) Uani 1 1 d . . . . .
F00D F 0.7824(6) 0.8566(6) 0.6119(5) 0.116(2) Uani 1 1 d . . . . .
C00E C 0.5094(5) 0.5672(5) 0.3406(4) 0.0472(12) Uani 1 1 d . . . . .
H00E H 0.537378 0.481796 0.343851 0.057 Uiso 1 1 calc R U . . .
F00G F 0.8973(8) 0.8908(5) 0.4969(4) 0.109(2) Uani 1 1 d . . . . .
C00H C 0.3699(6) 0.5986(6) 0.3301(5) 0.0529(14) Uani 1 1 d . . . . .
H00H H 0.301335 0.534916 0.325902 0.063 Uiso 1 1 calc R U . . .
C00I C 0.4284(6) 0.8204(6) 0.3331(4) 0.0496(13) Uani 1 1 d . . . . .
H00I H 0.398730 0.905347 0.331212 0.060 Uiso 1 1 calc R U . . .
O00J O 0.9051(8) 0.6052(6) 0.6373(4) 0.091(2) Uani 1 1 d . . . . .
C00L C 0.5683(5) 0.7912(5) 0.3433(4) 0.0454(12) Uani 1 1 d . . . . .
H00L H 0.636050 0.855471 0.348092 0.054 Uiso 1 1 calc R U . . .
O00M O 0.1469(6) 0.8626(6) 0.3225(6) 0.095(2) Uani 1 1 d . . . . .
C00N C 0.8312(5) 0.7002(6) 0.1758(4) 0.0449(12) Uani 1 1 d . . . . .
C00O C 0.8714(7) 0.6756(7) 0.0823(4) 0.0602(15) Uani 1 1 d D . . . .
C00P C 0.8973(8) 0.8306(8) 0.5718(5) 0.0700(18) Uani 1 1 d . . . . .
F00L F 0.7871(19) 0.600(2) 0.0432(11) 0.117(7) Uani 0.67(4) 1 d D . P A 2
F1AB F 0.9956(17) 0.629(2) 0.0777(17) 0.115(8) Uani 0.67(4) 1 d D . P A 3
F2 F 0.866(3) 0.7818(11) 0.0383(7) 0.105(5) Uani 0.67(4) 1 d D . P A 1
F1AC F 0.958(4) 0.583(4) 0.072(3) 0.104(15) Uani 0.33(4) 1 d D . P A 4
F2A F 0.947(6) 0.768(3) 0.050(3) 0.129(16) Uani 0.33(4) 1 d D . P A 2
F00M F 0.770(2) 0.650(6) 0.031(2) 0.15(2) Uani 0.33(4) 1 d D . P A 3


_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 O003 2.088(4) . ?
I001 O004 2.247(4) . ?
I001 C009 2.081(5) . ?
S002 O004 1.498(5) . ?
S002 O008 1.422(5) . ?
S002 O00J 1.417(6) . ?
S002 C00P 1.824(8) . ?
O003 C00N 1.305(7) . ?
O005 C00N 1.195(7) . ?
F006 C00P 1.309(9) . ?
O007 N00B 1.226(8) . ?
C009 C00E 1.373(7) . ?
C009 C00L 1.398(7) . ?
C00A N00B 1.478(7) . ?
C00A C00H 1.362(8) . ?
C00A C00I 1.370(8) . ?
N00B O00M 1.208(8) . ?
F00D C00P 1.304(9) . ?
C00E H00E 0.9400 . ?
C00E C00H 1.384(8) . ?
F00G C00P 1.316(10) . ?
C00H H00H 0.9400 . ?
C00I H00I 0.9400 . ?
C00I C00L 1.381(8) . ?
C00L H00L 0.9400 . ?
C00N C00O 1.521(8) . ?
C00O F00L 1.274(11) . ?
C00O F1AB 1.291(13) . ?
C00O F2 1.309(11) . ?
C00O F1AC 1.296(17) . ?
C00O F2A 1.321(15) . ?
C00O F00M 1.269(17) . ?

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 I001 O004 173.73(15) . . ?
C009 I001 O003 90.94(17) . . ?
C009 I001 O004 83.49(18) . . ?
O004 S002 C00P 101.5(3) . . ?
O008 S002 O004 111.5(3) . . ?
O008 S002 C00P 104.1(4) . . ?
O00J S002 O004 113.2(3) . . ?
O00J S002 O008 119.3(4) . . ?
O00J S002 C00P 104.9(4) . . ?
C00N O003 I001 115.0(3) . . ?
S002 O004 I001 117.0(3) . . ?
C00E C009 I001 119.0(4) . . ?
C00E C009 C00L 122.3(5) . . ?
C00L C009 I001 118.7(4) . . ?
C00H C00A N00B 118.0(5) . . ?
C00H C00A C00I 123.3(5) . . ?
C00I C00A N00B 118.7(5) . . ?
O007 N00B C00A 117.0(5) . . ?
O00M N00B O007 124.4(6) . . ?
O00M N00B C00A 118.6(6) . . ?
C009 C00E H00E 120.6 . . ?
C009 C00E C00H 118.8(5) . . ?
C00H C00E H00E 120.6 . . ?
C00A C00H C00E 118.7(5) . . ?
C00A C00H H00H 120.6 . . ?
C00E C00H H00H 120.6 . . ?
C00A C00I H00I 120.5 . . ?
C00A C00I C00L 118.9(5) . . ?
C00L C00I H00I 120.5 . . ?
C009 C00L H00L 121.0 . . ?
C00I C00L C009 118.0(5) . . ?
C00I C00L H00L 121.0 . . ?
O003 C00N C00O 111.3(5) . . ?
O005 C00N O003 127.6(5) . . ?
O005 C00N C00O 121.1(5) . . ?
F00L C00O C00N 112.5(10) . . ?
F00L C00O F2A 129(2) . . ?
F1AB C00O C00N 111.7(13) . . ?
F2 C00O C00N 109.6(8) . . ?
F1AC C00O C00N 115(2) . . ?
F2A C00O C00N 112.6(14) . . ?
F00M C00O C00N 114.8(17) . . ?
F00M C00O F1AB 125.5(19) . . ?
F006 C00P S002 109.6(6) . . ?
F006 C00P F00G 109.8(7) . . ?
F00D C00P S002 110.5(6) . . ?
F00D C00P F006 107.9(7) . . ?
F00D C00P F00G 109.3(7) . . ?
F00G C00P S002 109.8(6) . . ?

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 O003 C00N O005 -13.3(8) . . . . ?
I001 O003 C00N C00O 165.8(4) . . . . ?
I001 C009 C00E C00H -176.2(5) . . . . ?
I001 C009 C00L C00I 176.5(4) . . . . ?
O003 C00N C00O F00L 57.0(14) . . . . ?
O003 C00N C00O F1AB -64.9(15) . . . . ?
O003 C00N C00O F2 174.2(12) . . . . ?
O003 C00N C00O F1AC -35(3) . . . . ?
O003 C00N C00O F2A -147(3) . . . . ?
O003 C00N C00O F00M 86(3) . . . . ?
O004 S002 C00P F006 179.8(5) . . . . ?
O004 S002 C00P F00D 61.1(6) . . . . ?
O004 S002 C00P F00G -59.5(6) . . . . ?
O005 C00N C00O F00L -123.8(14) . . . . ?
O005 C00N C00O F1AB 114.3(15) . . . . ?
O005 C00N C00O F2 -6.6(14) . . . . ?
O005 C00N C00O F1AC 144(3) . . . . ?
O005 C00N C00O F2A 32(3) . . . . ?
O005 C00N C00O F00M -95(3) . . . . ?
O008 S002 O004 I001 -9.9(4) . . . . ?
O008 S002 C00P F006 -64.3(6) . . . . ?
O008 S002 C00P F00D 177.0(6) . . . . ?
O008 S002 C00P F00G 56.4(6) . . . . ?
C009 C00E C00H C00A -0.2(9) . . . . ?
C00A C00I C00L C009 -0.4(8) . . . . ?
N00B C00A C00H C00E 176.6(6) . . . . ?
N00B C00A C00I C00L -176.3(5) . . . . ?
C00E C009 C00L C00I -1.0(8) . . . . ?
C00H C00A N00B O007 -15.4(8) . . . . ?
C00H C00A N00B O00M 165.7(7) . . . . ?
C00H C00A C00I C00L 1.5(9) . . . . ?
C00I C00A N00B O007 162.5(6) . . . . ?
C00I C00A N00B O00M -16.3(9) . . . . ?
C00I C00A C00H C00E -1.2(10) . . . . ?
O00J S002 O004 I001 -147.7(4) . . . . ?
O00J S002 C00P F006 61.8(7) . . . . ?
O00J S002 C00P F00D -56.9(7) . . . . ?
O00J S002 C00P F00G -177.5(6) . . . . ?
C00L C009 C00E C00H 1.3(9) . . . . ?
C00P S002 O004 I001 100.4(4) . . . . ?

_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 8.140
_oxdiff_exptl_absorpt_empirical_full_min 0.205
