#------------------------------------------------------------------------------
#$Date: 2023-10-17 00:55:33 +0300 (Tue, 17 Oct 2023) $
#$Revision: 286987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/22/7132211.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132211
loop_
_publ_author_name
'Dutton, Jason Laurence'
'Barwise, Lachlan'
'Bennetts, Jason'
'White, Keith Forrest'
_publ_section_title
;
 ArI(NTf2)2: The boundary of oxidative capacity for ArIL2?
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04563C
_journal_year                    2023
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-11 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.786(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4882(3)
_cell_length_b                   12.8733(3)
_cell_length_c                   15.4391(3)
_cell_measurement_reflns_used    21635
_cell_measurement_temperature    150
_cell_measurement_theta_max      71.1500
_cell_measurement_theta_min      4.0820
_cell_volume                     2656.09(10)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_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_crystal_density_diffrn    2.173
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.900
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.094
_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_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0338
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4680
_reflns_number_total             5152
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04563c2.cif
_cod_data_source_block           ldb-no2phif2+2tmsntf
_cod_database_code               7132211
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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.
;
_shelx_estimated_absorpt_t_max   0.464
_shelx_estimated_absorpt_t_min   0.031
_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)
;
_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
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'
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 . .
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'
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
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_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_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 . . . ?
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
