# 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_t455
_database_code_depnum_ccdc_archive 'CCDC 2257097'
loop_
_audit_author_name
_audit_author_address
'Lachlan Barwise'
;La Trobe University
Australia
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_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         'C25 H19 I N O2, C F3 O3 S, 0.5[C5H12]'
_chemical_formula_sum            'C28.50 H25 F3 I N O5 S'
_chemical_formula_weight         677.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 I1 S1 O5 F3 N1'
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'
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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   25.27140(10)
_cell_length_b                   21.69800(10)
_cell_length_c                   9.84150(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5396.48(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    48475
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      71.1530
_cell_measurement_theta_min      4.0130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28031
_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            Yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            72034
_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         71.240
_diffrn_reflns_theta_min         3.498
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_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 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -14.00   0.50    0.50    --  -38.50 139.00 162.00   80
  2  ω    -61.00 -12.00   0.50    0.50    --  -38.50 130.00 -11.00   98
  3  ω     31.00  93.00   0.50    0.50    --   42.60-130.00 -82.00  124
  4  ω     37.00  95.00   0.50    0.50    --   42.60-139.00 102.00  116
  5  ω    103.00 128.00   0.50    2.00    --  100.00 139.00 162.00   50
  6  ω     62.00 122.00   0.50    2.00    --  100.00-139.00 102.00  120
  7  ω     73.00  99.00   0.50    2.00    --  100.00-130.00 -82.00   52
  8  ω    104.00 130.00   0.50    2.00    --  100.00 130.00 -11.00   52
  9  ω    -48.00  31.00   0.50    0.50    --  -38.50  21.00 -60.00  158
 10  ω   -100.00 -25.00   0.50    0.50    --  -38.50 -43.00 120.00  150
 11  ω    -85.00 -30.00   0.50    0.50    --  -38.50 -21.00   0.00  110
 12  ω    -96.00 -41.00   0.50    0.50    --  -38.50 -43.00 150.00  110
 13  ω    -82.00 -15.00   0.50    0.50    --  -38.50 138.00-120.00  134
 14  ω     21.00  47.00   0.50    0.50    --   42.60  11.00  60.00   52
 15  ω     71.00 103.00   0.50    0.50    --   42.60  43.00  90.00   64
 16  ω     35.00  86.00   0.50    0.50    --   42.60-138.00-180.00  102
 17  ω     26.00  61.00   0.50    0.50    --   42.60  11.00 -30.00   70
 18  ω     71.00 103.00   0.50    0.50    --   42.60  11.00 -30.00   64
 19  ω     -5.00  30.00   0.50    0.50    --   42.60 -89.00-180.00   70
 20  ω     38.00  63.00   0.50    0.50    --   42.60-138.00 -30.00   50
 21  ω     51.00 102.00   0.50    0.50    --   42.60  11.00  60.00  102
 22  ω     23.00  83.00   0.50    0.50    --   42.60  65.00 120.00  120
 23  ω     20.00  46.00   0.50    0.50    --   42.60 -32.00-150.00   52
 24  ω    -16.00   9.00   0.50    0.50    --   42.60 -32.00-150.00   50
 25  ω     30.00  56.00   0.50    0.50    --   42.60  43.00  90.00   52
 26  ω     37.00  63.00   0.50    0.50    --   42.60 -89.00-180.00   52
 27  ω     29.00  77.00   0.50    0.50    --   42.60  54.00   0.00   96
 28  ω    -18.00   8.00   0.50    0.50    --   42.60 -54.00  60.00   52
 29  ω     26.00  51.00   0.50    0.50    --   42.60 -54.00  60.00   50
 30  ω      6.00  55.00   0.50    0.50    --   42.60 -43.00 -60.00   98
 31  ω     75.00 109.00   0.50    2.00    --  100.00 -33.00-150.00   68
 32  ω     69.00  95.00   0.50    2.00    --  100.00 -77.00 -30.00   52
 33  ω    114.00 169.00   0.50    2.00    --  100.00  96.00 -30.00  110
 34  ω     83.00 163.00   0.50    2.00    --  100.00  59.00  30.00  160
 35  ω     92.00 121.00   0.50    2.00    --  100.00 -68.00  30.00   58
 36  ω     91.00 117.00   0.50    2.00    --  100.00 -77.00-120.00   52
 37  ω     42.00  94.00   0.50    2.00    --  100.00 -22.00-159.85  104
 38  ω     86.00 166.00   0.50    2.00    --  100.00  17.00   0.00  160
 39  ω     53.00  79.00   0.50    2.00    --  100.00-117.00   0.00   52
 40  ω     40.00 121.00   0.50    2.00    --  100.00-145.00-150.00  162
 41  ω     87.00 144.00   0.50    2.00    --  100.00 145.00-150.00  114
 42  ω     53.00 124.00   0.50    2.00    --  100.00-145.00  60.00  142
 43  ω     37.00 116.00   0.50    2.00    --  100.00 -50.00-120.00  158
 44  ω     62.00  88.00   0.50    2.00    --  100.00 -33.00 -90.00   52
 45  ω    132.00 171.00   0.50    2.00    --  100.00  17.00-120.00   78
 46  ω     75.00 106.00   0.50    2.00    --  100.00 -96.00 120.00   62
 47  ω    107.00 161.00   0.50    2.00    --  100.00  33.00  90.00  108
 48  ω     40.00 107.00   0.50    2.00    --  100.00 -25.00   0.00  134
 49  ω     72.00  98.00   0.50    2.00    --  100.00-117.00 -60.00   52
 50  ω    118.00 161.00   0.50    2.00    --  100.00  68.00   0.00   86
 51  ω     71.00 102.00   0.50    2.00    --  100.00 -96.00-180.00   62
 52  ω     34.00  64.00   0.50    2.00    --  100.00 -96.00-180.00   60
 53  ω     32.00 101.00   0.50    2.00    --  100.00 -96.00 -90.00  138
 54  ω    106.00 164.00   0.50    2.00    --  100.00 117.00-180.00  116
 55  ω     87.00 131.00   0.50    2.00    --  100.00 145.00-120.00   88
 56  ω     60.00  94.00   0.50    2.00    --  100.00 -96.00 -60.00   68
 57  ω     36.00  61.00   0.50    2.00    --  100.00 -87.00 120.00   50
 58  ω     75.00 127.00   0.50    2.00    --  100.00 -87.00 120.00  104
 59  ω     49.00  74.00   0.50    2.00    --  100.00 -96.00 150.00   50
 60  ω    139.00 165.00   0.50    2.00    --  100.00  77.00 -90.00   52
 61  ω     64.00 114.00   0.50    2.00    --  100.00 -87.00  30.00  100
 62  ω     37.00  77.00   0.50    2.00    --  100.00 -68.00  30.00   80
 63  ω     67.00 109.00   0.50    2.00    --  100.00-117.00 120.00   84
 64  ω     39.00  64.00   0.50    2.00    --  100.00 -77.00-120.00   50
 65  ω     52.00  77.00   0.50    2.00    --  100.00 -77.00-180.00   50
 66  ω    124.00 165.00   0.50    2.00    --  100.00  77.00 150.00   82
 67  ω    101.00 126.00   0.50    2.00    --  100.00-145.00 -30.00   50
 68  ω     60.00 119.00   0.50    2.00    --  100.00 -59.00 120.00  118
 69  ω     75.00 105.00   0.50    2.00    --  100.00 -25.00-120.00   60
 70  ω    112.00 137.00   0.50    2.00    --  100.00  77.00-180.00   50
 71  ω     83.00 109.00   0.50    2.00    --  100.00 -59.00 -60.00   52
 72  ω    109.00 150.00   0.50    2.00    --  100.00 145.00 -60.00   82
 73  ω     65.00 110.00   0.50    2.00    --  100.00 -42.00 -30.00   90
 74  ω    134.00 159.00   0.50    2.00    --  100.00  42.00  60.00   50
 75  ω    102.00 128.00   0.50    2.00    --  100.00  42.00  60.00   52
 76  ω     40.00  82.00   0.50    2.00    --  100.00 -17.00  60.00   84
 77  ω     84.00 109.00   0.50    2.00    --  100.00-117.00-150.00   50
 78  ω     72.00 116.00   0.50    2.00    --  100.00 -68.00-120.00   88
 79  ω    109.00 150.00   0.50    2.00    --  100.00 117.00 -60.00   82
 80  ω     38.00  88.00   0.50    2.00    --  100.00 -59.00-120.00  100
 81  ω     92.00 118.00   0.50    2.00    --  100.00 -77.00-180.00   52
 82  ω     75.00 100.00   0.50    2.00    --  100.00 -79.00 135.21   50
 83  ω     60.00  88.00   0.50    2.00    --  100.00 -50.00  30.00   56
;
_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      0.0412886000
_diffrn_orient_matrix_UB_12      -0.0197206000
_diffrn_orient_matrix_UB_13      0.1066485000
_diffrn_orient_matrix_UB_21      -0.0448085000
_diffrn_orient_matrix_UB_22      -0.0153342000
_diffrn_orient_matrix_UB_23      0.1005406000
_diffrn_orient_matrix_UB_31      -0.0018877000
_diffrn_orient_matrix_UB_32      -0.0664737000
_diffrn_orient_matrix_UB_33      -0.0548959000
_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                5028
_reflns_number_total             5227
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.306
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5227
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.112
_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)+(0.0692P)²+9.6158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1235
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C00I-C00J \\sim C00I-C6
 with sigma of 0.02
 C00J-C00K \\sim C6-C00K
 with sigma of 0.02
 C00J-C00V \\sim C6-C5
 with sigma of 0.02
 C00V-C00W \\sim C5-C4
 with sigma of 0.02
 C00V-C00Z \\sim C5-C0
 with sigma of 0.02
 C00W-C00Y \\sim C4-C3
 with sigma of 0.02
 C00Y-C011 \\sim C3-C2
 with sigma of 0.02
 C00Z-C010 \\sim C0-C1
 with sigma of 0.02
 C010-C011 \\sim C1-C2
 with sigma of 0.02
 C00I-C00V \\sim C00I-C5
 with sigma of 0.04
 C00J-C00W \\sim C6-C4
 with sigma of 0.04
 C00J-C00Z \\sim C6-C0
 with sigma of 0.04
 C00K-C00V \\sim C00K-C5
 with sigma of 0.04
 C00V-C00Y \\sim C5-C3
 with sigma of 0.04
 C00V-C010 \\sim C5-C1
 with sigma of 0.04
 C00W-C00Z \\sim C4-C0
 with sigma of 0.04
 C00W-C011 \\sim C4-C2
 with sigma of 0.04
 C00Y-C010 \\sim C3-C1
 with sigma of 0.04
 C00Z-C011 \\sim C0-C2
 with sigma of 0.04
3. Others
 Sof(C0)=Sof(H0)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6)=1-FVAR(1)
 Sof(C00J)=Sof(H00J)=Sof(C00V)=Sof(C00W)=Sof(H00W)=Sof(C00Y)=Sof(H00Y)=
 Sof(C00Z)=Sof(H00Z)=Sof(C010)=Sof(H010)=Sof(C011)=Sof(H011)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C00J(H00J), C6(H6)
4.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00G(H00G), C00H(H00H), C00L(H00L), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C0(H0),
  C1(H1), C2(H2), C3(H3), C4(H4)
;
_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 0.46767(2) 0.66791(2) 0.25110(2) 0.02252(11) Uani 1 1 d . . . . .
S002 S 0.52491(4) 0.82148(5) 0.10004(8) 0.0347(2) Uani 1 1 d . . . . .
O003 O 0.53771(9) 0.85044(11) -0.0267(2) 0.0284(5) Uani 1 1 d . . . . .
F004 F 0.61666(11) 0.85094(14) 0.1973(3) 0.0634(8) Uani 1 1 d . . . . .
O005 O 0.30711(12) 0.68843(16) -0.3227(3) 0.0464(7) Uani 1 1 d . . . . .
O006 O 0.50255(13) 0.8622(2) 0.2007(3) 0.0715(11) Uani 1 1 d . . . . .
N007 N 0.29297(13) 0.68179(17) -0.2043(4) 0.0388(7) Uani 1 1 d . . . . .
O008 O 0.49961(19) 0.76322(19) 0.0815(4) 0.0915(17) Uani 1 1 d . . . . .
C009 C 0.43104(11) 0.59964(14) 0.3688(3) 0.0205(6) Uani 1 1 d . . . . .
C00A C 0.40910(12) 0.66915(13) 0.0968(3) 0.0221(6) Uani 1 1 d . . . . .
C00B C 0.33431(13) 0.67660(16) -0.0993(3) 0.0290(7) Uani 1 1 d . . . . .
C00C C 0.44997(12) 0.53986(15) 0.3619(3) 0.0258(6) Uani 1 1 d . . . . .
H00C H 0.477899 0.529101 0.301790 0.031 Uiso 1 1 calc R U . . .
F00D F 0.5826(2) 0.77078(18) 0.2866(4) 0.1067(16) Uani 1 1 d . . . . .
O00E O 0.24642(12) 0.67955(19) -0.1677(3) 0.0632(9) Uani 1 1 d . . . . .
C00F C 0.36794(13) 0.57208(16) 0.5369(3) 0.0285(7) Uani 1 1 d . . . . .
H00F H 0.339446 0.582833 0.595226 0.034 Uiso 1 1 calc R U . . .
C00G C 0.39114(13) 0.61728(15) 0.4571(3) 0.0249(6) Uani 1 1 d . . . . .
H00G H 0.380009 0.659026 0.462774 0.030 Uiso 1 1 calc R U . . .
C00H C 0.42547(12) 0.67048(14) -0.0381(3) 0.0236(6) Uani 1 1 d . . . . .
H00H H 0.461929 0.668608 -0.061301 0.028 Uiso 1 1 calc R U . . .
C00I C 0.39047(15) 0.45381(18) 0.7575(3) 0.0280(8) Uani 1 1 d D . . . .
C00J C 0.3587(5) 0.4646(8) 0.6280(13) 0.022(4) Uani 0.52(6) 1 d D . P A 1
H00J H 0.359282 0.424544 0.577859 0.026 Uiso 0.52(6) 1 calc R U P A 1
C00K C 0.38541(12) 0.51160(15) 0.5335(3) 0.0249(6) Uani 1 1 d D . . . .
C00L C 0.35662(14) 0.67067(19) 0.1337(3) 0.0364(9) Uani 1 1 d . . . . .
H00L H 0.346943 0.669406 0.226982 0.044 Uiso 1 1 calc R U . . .
F00M F 0.61623(17) 0.76702(18) 0.0856(4) 0.1054(15) Uani 1 1 d . . . . .
C00N C 0.42670(13) 0.49622(15) 0.4458(4) 0.0289(7) Uani 1 1 d . . . . .
H00N H 0.439179 0.454934 0.443518 0.035 Uiso 1 1 calc R U . . .
C00O C 0.38672(14) 0.67463(16) -0.1379(3) 0.0296(7) Uani 1 1 d . . . . .
H00O H 0.396201 0.676091 -0.231251 0.035 Uiso 1 1 calc R U . . .
C00P C 0.31799(15) 0.6741(2) 0.0343(4) 0.0396(9) Uani 1 1 d . . . . .
H00P H 0.281482 0.674611 0.057282 0.048 Uiso 1 1 calc R U . . .
C00Q C 0.39042(14) 0.39615(16) 0.8192(4) 0.0317(7) Uani 1 1 d . . . . .
H00Q H 0.374924 0.362052 0.773539 0.038 Uiso 1 1 calc R U . . .
C00R C 0.41432(14) 0.50268(16) 0.8254(4) 0.0341(8) Uani 1 1 d . . . . .
H00R H 0.415891 0.542096 0.783597 0.041 Uiso 1 1 calc R U . . .
C00S C 0.41296(15) 0.38781(18) 0.9476(4) 0.0391(9) Uani 1 1 d . . . . .
H00S H 0.412824 0.348172 0.988645 0.047 Uiso 1 1 calc R U . . .
C00T C 0.43512(16) 0.4366(2) 1.0141(4) 0.0423(9) Uani 1 1 d . . . . .
H00T H 0.450087 0.430954 1.101807 0.051 Uiso 1 1 calc R U . . .
C00U C 0.43582(16) 0.49426(19) 0.9537(4) 0.0406(9) Uani 1 1 d . . . . .
H00U H 0.451088 0.528193 1.000441 0.049 Uiso 1 1 calc R U . . .
C00V C 0.3004(5) 0.4782(11) 0.655(2) 0.027(3) Uani 0.52(6) 1 d D . P A 1
C00W C 0.2838(7) 0.5166(19) 0.762(4) 0.042(4) Uani 0.52(6) 1 d D . P A 1
H00W H 0.309033 0.533962 0.822411 0.050 Uiso 0.52(6) 1 calc R U P A 1
C00X C 0.5886(2) 0.8015(2) 0.1698(5) 0.0545(12) Uani 1 1 d . . . . .
C00Y C 0.2297(7) 0.5293(13) 0.779(3) 0.052(4) Uani 0.52(6) 1 d D . P A 1
H00Y H 0.218223 0.554691 0.851517 0.063 Uiso 0.52(6) 1 calc R U P A 1
C00Z C 0.2628(5) 0.4530(10) 0.5682(18) 0.045(4) Uani 0.52(6) 1 d D . P A 1
H00Z H 0.273596 0.426329 0.496781 0.054 Uiso 0.52(6) 1 calc R U P A 1
C010 C 0.2087(5) 0.4669(15) 0.5856(18) 0.060(5) Uani 0.52(6) 1 d D . P A 1
H010 H 0.182886 0.450054 0.525980 0.073 Uiso 0.52(6) 1 calc R U P A 1
C011 C 0.1937(6) 0.5055(11) 0.691(2) 0.059(4) Uani 0.52(6) 1 d D . P A 1
H011 H 0.157352 0.515616 0.701561 0.071 Uiso 0.52(6) 1 calc R U P A 1
C0 C 0.2710(11) 0.430(2) 0.551(3) 0.085(9) Uani 0.48(6) 1 d D . P A 2
H0 H 0.285189 0.403256 0.483746 0.102 Uiso 0.48(6) 1 calc R U P A 2
C1 C 0.2158(11) 0.436(3) 0.569(3) 0.092(10) Uani 0.48(6) 1 d D . P A 2
H1 H 0.192418 0.412031 0.514153 0.111 Uiso 0.48(6) 1 calc R U P A 2
C2 C 0.1957(7) 0.476(3) 0.664(3) 0.096(14) Uani 0.48(6) 1 d D . P A 2
H2 H 0.158469 0.480037 0.673795 0.115 Uiso 0.48(6) 1 calc R U P A 2
C3 C 0.2282(8) 0.510(2) 0.744(4) 0.083(10) Uani 0.48(6) 1 d D . P A 2
H3 H 0.213533 0.537994 0.807760 0.099 Uiso 0.48(6) 1 calc R U P A 2
C4 C 0.2834(7) 0.503(3) 0.735(4) 0.052(7) Uani 0.48(6) 1 d D . P A 2
H4 H 0.306176 0.525669 0.794286 0.062 Uiso 0.48(6) 1 calc R U P A 2
C5 C 0.3040(7) 0.4635(17) 0.636(3) 0.043(7) Uani 0.48(6) 1 d D . P A 2
C6 C 0.3639(8) 0.4567(11) 0.6172(16) 0.033(6) Uani 0.48(6) 1 d D . P A 2
H6 H 0.371204 0.417502 0.567131 0.039 Uiso 0.48(6) 1 calc R U P A 2


_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 C009 2.096(3) . ?
I001 C00A 2.121(3) . ?
S002 O003 1.433(2) . ?
S002 O006 1.442(4) . ?
S002 O008 1.428(3) . ?
S002 C00X 1.803(5) . ?
F004 C00X 1.313(5) . ?
O005 N007 1.227(5) . ?
N007 C00B 1.474(4) . ?
N007 O00E 1.231(5) . ?
C009 C00C 1.384(5) . ?
C009 C00G 1.385(4) . ?
C00A C00H 1.391(4) . ?
C00A C00L 1.375(5) . ?
C00B C00O 1.379(5) . ?
C00B C00P 1.379(5) . ?
C00C H00C 0.9500 . ?
C00C C00N 1.387(5) . ?
F00D C00X 1.338(6) . ?
C00F H00F 0.9500 . ?
C00F C00G 1.387(5) . ?
C00F C00K 1.385(5) . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00H C00O 1.390(5) . ?
C00I C00J 1.525(10) . ?
C00I C00Q 1.390(5) . ?
C00I C00R 1.391(5) . ?
C00I C6 1.537(12) . ?
C00J H00J 1.0000 . ?
C00J C00K 1.537(10) . ?
C00J C00V 1.526(13) . ?
C00K C00N 1.394(5) . ?
C00K C6 1.548(12) . ?
C00L H00L 0.9500 . ?
C00L C00P 1.385(5) . ?
F00M C00X 1.317(6) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.398(5) . ?
C00R H00R 0.9500 . ?
C00R C00U 1.387(5) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.364(6) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.386(6) . ?
C00U H00U 0.9500 . ?
C00V C00W 1.403(15) . ?
C00V C00Z 1.393(13) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.405(13) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.36(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.411(15) . ?
C010 H010 0.9500 . ?
C010 C011 1.38(2) . ?
C011 H011 0.9500 . ?
C0 H0 0.9500 . ?
C0 C1 1.410(17) . ?
C0 C5 1.391(14) . ?
C1 H1 0.9500 . ?
C1 C2 1.38(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.36(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(15) . ?
C5 C6 1.532(14) . ?
C6 H6 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
C009 I001 C00A 95.53(11) . . ?
O003 S002 O006 114.7(2) . . ?
O003 S002 C00X 103.6(2) . . ?
O006 S002 C00X 103.6(2) . . ?
O008 S002 O003 112.20(18) . . ?
O008 S002 O006 117.0(3) . . ?
O008 S002 C00X 103.7(2) . . ?
O005 N007 C00B 117.9(3) . . ?
O005 N007 O00E 124.1(3) . . ?
O00E N007 C00B 117.9(3) . . ?
C00C C009 I001 118.8(2) . . ?
C00C C009 C00G 122.8(3) . . ?
C00G C009 I001 118.2(2) . . ?
C00H C00A I001 118.4(2) . . ?
C00L C00A I001 119.0(2) . . ?
C00L C00A C00H 122.6(3) . . ?
C00O C00B N007 119.3(3) . . ?
C00O C00B C00P 123.3(3) . . ?
C00P C00B N007 117.4(3) . . ?
C009 C00C H00C 121.2 . . ?
C009 C00C C00N 117.6(3) . . ?
C00N C00C H00C 121.2 . . ?
C00G C00F H00F 119.3 . . ?
C00K C00F H00F 119.3 . . ?
C00K C00F C00G 121.5(3) . . ?
C009 C00G C00F 117.9(3) . . ?
C009 C00G H00G 121.1 . . ?
C00F C00G H00G 121.1 . . ?
C00A C00H H00H 121.1 . . ?
C00O C00H C00A 117.8(3) . . ?
C00O C00H H00H 121.1 . . ?
C00Q C00I C00J 120.2(7) . . ?
C00Q C00I C00R 118.5(3) . . ?
C00Q C00I C6 115.4(8) . . ?
C00R C00I C00J 120.8(7) . . ?
C00R C00I C6 126.2(8) . . ?
C00I C00J H00J 105.7 . . ?
C00I C00J C00K 112.1(6) . . ?
C00I C00J C00V 113.0(11) . . ?
C00K C00J H00J 105.7 . . ?
C00V C00J H00J 105.7 . . ?
C00V C00J C00K 113.8(12) . . ?
C00F C00K C00J 118.3(8) . . ?
C00F C00K C00N 118.7(3) . . ?
C00F C00K C6 127.2(11) . . ?
C00N C00K C00J 123.0(8) . . ?
C00N C00K C6 114.1(11) . . ?
C00A C00L H00L 120.2 . . ?
C00A C00L C00P 119.6(3) . . ?
C00P C00L H00L 120.2 . . ?
C00C C00N C00K 121.5(3) . . ?
C00C C00N H00N 119.3 . . ?
C00K C00N H00N 119.3 . . ?
C00B C00O C00H 119.0(3) . . ?
C00B C00O H00O 120.5 . . ?
C00H C00O H00O 120.5 . . ?
C00B C00P C00L 117.7(3) . . ?
C00B C00P H00P 121.1 . . ?
C00L C00P H00P 121.1 . . ?
C00I C00Q H00Q 119.6 . . ?
C00I C00Q C00S 120.7(4) . . ?
C00S C00Q H00Q 119.6 . . ?
C00I C00R H00R 119.8 . . ?
C00U C00R C00I 120.4(3) . . ?
C00U C00R H00R 119.8 . . ?
C00Q C00S H00S 120.0 . . ?
C00T C00S C00Q 120.0(3) . . ?
C00T C00S H00S 120.0 . . ?
C00S C00T H00T 120.0 . . ?
C00S C00T C00U 120.0(3) . . ?
C00U C00T H00T 120.0 . . ?
C00R C00U H00U 119.9 . . ?
C00T C00U C00R 120.3(4) . . ?
C00T C00U H00U 119.9 . . ?
C00W C00V C00J 122.4(11) . . ?
C00Z C00V C00J 118.2(13) . . ?
C00Z C00V C00W 119.4(12) . . ?
C00V C00W H00W 120.2 . . ?
C00V C00W C00Y 119.6(15) . . ?
C00Y C00W H00W 120.2 . . ?
F004 C00X S002 111.4(3) . . ?
F004 C00X F00D 107.0(4) . . ?
F004 C00X F00M 108.0(5) . . ?
F00D C00X S002 110.2(4) . . ?
F00M C00X S002 111.7(3) . . ?
F00M C00X F00D 108.5(4) . . ?
C00W C00Y H00Y 119.9 . . ?
C011 C00Y C00W 120.2(16) . . ?
C011 C00Y H00Y 119.9 . . ?
C00V C00Z H00Z 119.9 . . ?
C00V C00Z C010 120.1(12) . . ?
C010 C00Z H00Z 119.9 . . ?
C00Z C010 H010 120.5 . . ?
C011 C010 C00Z 119.1(12) . . ?
C011 C010 H010 120.5 . . ?
C00Y C011 C010 121.6(12) . . ?
C00Y C011 H011 119.2 . . ?
C010 C011 H011 119.2 . . ?
C1 C0 H0 120.9 . . ?
C5 C0 H0 120.9 . . ?
C5 C0 C1 118.2(17) . . ?
C0 C1 H1 119.8 . . ?
C2 C1 C0 120.3(16) . . ?
C2 C1 H1 119.8 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(15) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(19) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.3(16) . . ?
C5 C4 H4 120.9 . . ?
C0 C5 C4 121.3(14) . . ?
C0 C5 C6 117.9(15) . . ?
C4 C5 C6 120.8(13) . . ?
C00I C6 C00K 110.8(9) . . ?
C00I C6 H6 109.1 . . ?
C00K C6 H6 109.1 . . ?
C5 C6 C00I 109.0(13) . . ?
C5 C6 C00K 109.8(14) . . ?
C5 C6 H6 109.1 . . ?

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 C009 C00C C00N 176.9(2) . . . . ?
I001 C009 C00G C00F -178.5(2) . . . . ?
I001 C00A C00H C00O -176.6(2) . . . . ?
I001 C00A C00L C00P 177.3(3) . . . . ?
O003 S002 C00X F004 64.8(4) . . . . ?
O003 S002 C00X F00D -176.7(3) . . . . ?
O003 S002 C00X F00M -56.0(4) . . . . ?
O005 N007 C00B C00O -4.9(5) . . . . ?
O005 N007 C00B C00P 175.0(4) . . . . ?
O006 S002 C00X F004 -55.3(4) . . . . ?
O006 S002 C00X F00D 63.3(4) . . . . ?
O006 S002 C00X F00M -176.1(4) . . . . ?
N007 C00B C00O C00H 179.2(3) . . . . ?
N007 C00B C00P C00L -178.5(4) . . . . ?
O008 S002 C00X F004 -177.9(4) . . . . ?
O008 S002 C00X F00D -59.4(4) . . . . ?
O008 S002 C00X F00M 61.3(4) . . . . ?
C009 C00C C00N C00K 0.5(5) . . . . ?
C00A C00H C00O C00B -0.6(5) . . . . ?
C00A C00L C00P C00B -0.8(6) . . . . ?
C00C C009 C00G C00F -2.9(5) . . . . ?
O00E N007 C00B C00O 175.5(4) . . . . ?
O00E N007 C00B C00P -4.6(6) . . . . ?
C00F C00K C00N C00C -0.7(5) . . . . ?
C00F C00K C6 C00I -85.5(16) . . . . ?
C00F C00K C6 C5 35.0(14) . . . . ?
C00G C009 C00C C00N 1.3(5) . . . . ?
C00G C00F C00K C00J 178.3(5) . . . . ?
C00G C00F C00K C00N -1.0(5) . . . . ?
C00G C00F C00K C6 179.4(6) . . . . ?
C00H C00A C00L C00P -0.4(6) . . . . ?
C00I C00J C00K C00F -98.1(11) . . . . ?
C00I C00J C00K C00N 81.2(14) . . . . ?
C00I C00J C00V C00W 41(3) . . . . ?
C00I C00J C00V C00Z -140.9(17) . . . . ?
C00I C00Q C00S C00T 0.2(5) . . . . ?
C00I C00R C00U C00T 1.9(6) . . . . ?
C00J C00I C00Q C00S -170.7(8) . . . . ?
C00J C00I C00R C00U 169.6(8) . . . . ?
C00J C00K C00N C00C -180.0(5) . . . . ?
C00J C00V C00W C00Y 177(3) . . . . ?
C00J C00V C00Z C010 -176.8(17) . . . . ?
C00K C00F C00G C009 2.8(5) . . . . ?
C00K C00J C00V C00W -88(3) . . . . ?
C00K C00J C00V C00Z 90(2) . . . . ?
C00L C00A C00H C00O 1.2(5) . . . . ?
C00N C00K C6 C00I 94.9(17) . . . . ?
C00N C00K C6 C5 -144.6(11) . . . . ?
C00O C00B C00P C00L 1.4(6) . . . . ?
C00P C00B C00O C00H -0.6(5) . . . . ?
C00Q C00I C00J C00K -147.1(9) . . . . ?
C00Q C00I C00J C00V 82.8(14) . . . . ?
C00Q C00I C00R C00U -2.3(6) . . . . ?
C00Q C00I C6 C00K -156.2(12) . . . . ?
C00Q C00I C6 C5 82.9(14) . . . . ?
C00Q C00S C00T C00U -0.7(6) . . . . ?
C00R C00I C00J C00K 41.2(15) . . . . ?
C00R C00I C00J C00V -88.9(12) . . . . ?
C00R C00I C00Q C00S 1.2(5) . . . . ?
C00R C00I C6 C00K 23(2) . . . . ?
C00R C00I C6 C5 -97.7(15) . . . . ?
C00S C00T C00U C00R -0.4(6) . . . . ?
C00V C00J C00K C00F 31.6(12) . . . . ?
C00V C00J C00K C00N -149.1(9) . . . . ?
C00V C00W C00Y C011 -1(6) . . . . ?
C00V C00Z C010 C011 0(3) . . . . ?
C00W C00V C00Z C010 1(4) . . . . ?
C00W C00Y C011 C010 2(4) . . . . ?
C00Z C00V C00W C00Y 0(6) . . . . ?
C00Z C010 C011 C00Y -1(3) . . . . ?
C0 C1 C2 C3 -1(4) . . . . ?
C0 C5 C6 C00I -139(2) . . . . ?
C0 C5 C6 C00K 100(2) . . . . ?
C1 C0 C5 C4 -1(5) . . . . ?
C1 C0 C5 C6 180(2) . . . . ?
C1 C2 C3 C4 -2(5) . . . . ?
C2 C3 C4 C5 3(7) . . . . ?
C3 C4 C5 C0 -2(6) . . . . ?
C3 C4 C5 C6 177(3) . . . . ?
C4 C5 C6 C00I 42(4) . . . . ?
C4 C5 C6 C00K -79(4) . . . . ?
C5 C0 C1 C2 2(4) . . . . ?
C6 C00I C00Q C00S -179.3(11) . . . . ?
C6 C00I C00R C00U 178.3(12) . . . . ?
C6 C00K C00N C00C 179.0(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 168 electrons were 
found in a volume of 500Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C5H12] per Asymmetric Unit 
which account for 168 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 -0.548 249.6 84.3 '2 C5H12'
2 0.750 0.750 -0.054 249.6 84.1 '2 C5H12'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.312
_oxdiff_exptl_absorpt_empirical_full_min 0.554
