#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:20:35 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/94/1569494.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_1569494
loop_
_publ_author_name
'Guo, Shen-Yi'
'Zhang, Zhuo-Ang'
'Tong, Shuo'
'Guo, Qing-Hui'
'Hua, Ruimao'
'Wang, Mei-Xiang'
_publ_section_title
;
 Tetrahomo corona[4]arene-based spirophanes: synthesis, structure, and
 properties.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              8393
_journal_page_last               8400
_journal_paper_doi               10.1039/d3sc02417b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'Cl, C64 H44 F8 N8 O8 S4, 2(H2.5 O), C4 H8 Cl4'
_chemical_formula_sum            'C68 H57 Cl5 F8 N8 O10 S4'
_chemical_formula_weight         1603.70
_space_group_crystal_system      tetragonal
_space_group_IT_number           116
_space_group_name_Hall           'P -4 -2c'
_space_group_name_H-M_alt        'P -4 c 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-02-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4912(3)
_cell_length_b                   12.4912(3)
_cell_length_c                   23.9051(7)
_cell_measurement_reflns_used    7020
_cell_measurement_temperature    174(3)
_cell_measurement_theta_max      75.5670
_cell_measurement_theta_min      3.5460
_cell_volume                     3729.91(17)
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      174(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  75.00   0.50    1.17    --   48.14 -88.00 -26.00  196
  2  ω     85.00 178.00   0.50    4.69    --  106.93  88.00  90.00  186
  3  ω     85.00 178.00   0.50    4.69    --  106.93  77.00-156.00  186
  4  ω    -70.00  24.00   0.50    1.17    --  -48.14  77.00-120.00  188
  5  ω    -64.00 -32.00   0.50    4.69    -- -104.00  57.00 -90.00   64
  6  ω    -64.00 -32.00   0.50    4.69    -- -104.00  57.00  90.00   64
  7  ω    -64.00 -32.00   0.50    4.69    -- -104.00  57.00-150.00   64
  8  ω    -64.00 -32.00   0.50    4.69    -- -104.00  57.00-180.00   64
  9  ω    -64.00 -32.00   0.50    4.69    -- -104.00  57.00 -60.00   64
 10  ω    -64.00 -32.00   0.50    4.69    -- -104.00  57.00-120.00   64
 11  ω    -64.00 -32.00   0.50    4.69    -- -104.00  57.00  30.00   64
 12  ω     35.00 111.00   0.50    4.69    --  106.93-125.00-180.00  152
 13  ω   -120.00 -79.00   0.50    1.17    --  -48.14 -57.00 -60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0031935000
_diffrn_orient_matrix_UB_12      -0.0803183000
_diffrn_orient_matrix_UB_13      -0.0489167000
_diffrn_orient_matrix_UB_21      0.0865337000
_diffrn_orient_matrix_UB_22      0.0652382000
_diffrn_orient_matrix_UB_23      -0.0307727000
_diffrn_orient_matrix_UB_31      0.0876391000
_diffrn_orient_matrix_UB_32      -0.0672714000
_diffrn_orient_matrix_UB_33      0.0285675000
_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  0.1085
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17203
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.411
_diffrn_reflns_theta_min         3.698
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       needle
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3794
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2541
_refine_ls_wR_factor_ref         0.2765
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.923
_reflns_number_gt                2923
_reflns_number_total             3794
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02417b2.cif
_cod_data_source_block           gsy1417
_cod_depositor_comments
'Adding full bibliography for 1569486--1569506.cif.'
_cod_original_cell_volume        3729.9(2)
_cod_database_code               1569494
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N S F'
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.91(6)
 0.09(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H,H) groups
3. Restrained distances
 C17-C2A
 1.54 with sigma of 0.01
 Cl3-C17_$1 = Cl2-C2A_$1
 1.76 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl3 \\sim C2A \\sim C17: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
Uanis(Cl2) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(Cl3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H3C(0.25) C2A(0.5) H2AA(0.5) H2AB(0.5) C17(0.5)
 H17A(0.5) H17B(0.5)
 Fixed X: Cl2(0.5) Cl3(0.5)
 Fixed Y: Cl2(1) Cl3(1)
6.a Riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C13(H13A,H13B), O3(H3A,H3B,H3C)
6.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C17(H17A,H17B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C8(H8), C11(H11), C10(H10)
6.d Fitted hexagon refined as free rotating group:
 C9(C8,C7,C12,C11,C10)
;
_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 2.521
_oxdiff_exptl_absorpt_empirical_full_min 0.453
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x, y, z+1/2'
'y, x, -z+1/2'
'x, -y, z+1/2'
'-y, -x, -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
Cl1 Cl 1.000000 1.000000 0.250000 0.160(5) Uani 1 4 d S T P . .
S1 S 0.6960(2) 1.05398(16) 0.33517(9) 0.0672(6) Uani 1 1 d . . . . .
F1 F 0.7231(7) 0.4733(5) 0.3145(2) 0.103(2) Uani 1 1 d . . . . .
F2 F 0.4511(6) 0.7310(8) 0.2949(3) 0.119(3) Uani 1 1 d . . . . .
O1 O 0.7540(5) 0.8165(5) 0.3627(2) 0.0604(14) Uani 1 1 d . . . . .
O2 O 0.5907(6) 0.6061(5) 0.3667(2) 0.0727(16) Uani 1 1 d . . . . .
N1 N 0.8251(6) 1.2068(6) 0.3049(2) 0.0599(16) Uani 1 1 d . . . . .
N2 N 0.7348(5) 1.1191(5) 0.2300(3) 0.0573(14) Uani 1 1 d . . . . .
C1 C 0.7576(6) 1.1313(7) 0.2845(3) 0.0573(17) Uani 1 1 d . . . . .
C2 C 0.6396(6) 0.9471(7) 0.2922(3) 0.0585(18) Uani 1 1 d . . . . .
H2A H 0.585564 0.907825 0.314472 0.070 Uiso 1 1 d R U . . .
H2B H 0.602514 0.979425 0.259752 0.070 Uiso 1 1 d R U . . .
C3 C 0.7203(5) 0.8684(5) 0.2704(3) 0.0478(14) Uani 1 1 d . . . . .
C4 C 0.7336(5) 0.8560(5) 0.2136(3) 0.0454(14) Uani 1 1 d . . . . .
H4 H 0.695031 0.900335 0.188331 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7775(5) 0.8044(6) 0.3071(3) 0.0489(15) Uani 1 1 d . . . . .
C6 C 0.7906(8) 0.7332(8) 0.3999(4) 0.066(2) Uani 1 1 d . . . . .
H6A H 0.866418 0.745132 0.410261 0.079 Uiso 1 1 d R U . . .
H6B H 0.784548 0.662772 0.381221 0.079 Uiso 1 1 d R U . . .
C9 C 0.7078(6) 0.7496(6) 0.55246(17) 0.087(3) Uani 1 1 d G . . . .
H9 H 0.740473 0.762763 0.587700 0.104 Uiso 1 1 calc R U . . .
C8 C 0.7684(4) 0.7553(6) 0.5038(2) 0.083(3) Uani 1 1 d G . . . .
H8 H 0.842446 0.772351 0.505739 0.100 Uiso 1 1 calc R U . . .
C7 C 0.7207(4) 0.7362(5) 0.45222(17) 0.0623(19) Uani 1 1 d G . . . .
C12 C 0.6123(4) 0.7113(5) 0.44935(16) 0.063(2) Uani 1 1 d G . . . .
C11 C 0.5518(4) 0.7056(6) 0.4980(2) 0.075(3) Uani 1 1 d G . . . .
H11 H 0.477738 0.688569 0.496075 0.090 Uiso 1 1 calc R U . . .
C10 C 0.5995(6) 0.7248(6) 0.54959(17) 0.092(4) Uani 1 1 d G . . . .
H10 H 0.558117 0.720871 0.582868 0.111 Uiso 1 1 calc R U . . .
C13 C 0.5541(7) 0.7002(7) 0.3950(3) 0.0620(19) Uani 1 1 d . . . . .
H13A H 0.476392 0.694998 0.402568 0.074 Uiso 1 1 d R U . . .
H13B H 0.566632 0.763838 0.371198 0.074 Uiso 1 1 d R U . . .
C14 C 0.5887(7) 0.6045(6) 0.3091(3) 0.0555(16) Uani 1 1 d . . . . .
C15 C 0.6597(8) 0.5351(6) 0.2830(3) 0.062(2) Uani 1 1 d . . . . .
C16 C 0.5245(7) 0.6646(8) 0.2735(4) 0.065(2) Uani 1 1 d . . . . .
O3 O 1.000000 1.000000 0.5559(6) 0.143(6) Uani 1 2 d S TU P . .
H3A H 1.050320 1.039200 0.535718 0.215 Uiso 0.5 1 d R U P . .
H3B H 0.940340 1.018340 0.531008 0.215 Uiso 0.5 1 d R U P . .
H3C H 1.022480 0.926070 0.548768 0.215 Uiso 0.25 1 d R U P . .
Cl2 Cl 0.500000 1.000000 0.43618(18) 0.122(2) Uani 0.5 1 d DS U P A -1
Cl3 Cl 0.500000 1.000000 0.6147(2) 0.167(4) Uani 0.5 1 d DS U P A -1
C2A C 0.5485(15) 1.0080(19) 0.5048(5) 0.079(5) Uani 0.5 1 d D U P A -1
H2AA H 0.609077 0.957749 0.509664 0.095 Uiso 0.5 1 calc R U P A -1
H2AB H 0.574689 1.081371 0.512371 0.095 Uiso 0.5 1 calc R U P A -1
C17 C 0.4586(16) 0.980(2) 0.5460(5) 0.088(5) Uani 0.5 1 d D U P A -1
H17A H 0.437789 0.903828 0.540905 0.105 Uiso 0.5 1 calc R U P A -1
H17B H 0.395122 1.024705 0.538163 0.105 Uiso 0.5 1 calc R U P A -1
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'
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_
_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
C1 S1 C2 100.7(4) . . ?
C5 O1 C6 116.8(6) . . ?
C14 O2 C13 118.6(7) . . ?
N2 N1 C1 119.3(6) 8_775 . ?
N1 N2 C1 116.2(7) 8_775 . ?
N1 C1 S1 114.4(6) . . ?
N2 C1 S1 121.4(7) . . ?
N2 C1 N1 124.1(7) . . ?
S1 C2 H2A 108.9 . . ?
S1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 S1 114.5(6) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.0 . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 C5 119.9(7) . . ?
C5 C3 C2 120.2(7) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(6) . 6 ?
C5 C4 H4 120.0 6 . ?
O1 C5 C3 116.2(6) . . ?
O1 C5 C4 123.9(6) . 6 ?
C3 C5 C4 119.9(7) . 6 ?
O1 C6 H6A 110.5 . . ?
O1 C6 H6B 109.8 . . ?
O1 C6 C7 107.8(6) . . ?
H6A C6 H6B 108.6 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 110.3 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 C6 119.0(5) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 C6 120.8(5) . . ?
C7 C12 C13 122.5(5) . . ?
C11 C12 C7 120.0 . . ?
C11 C12 C13 117.3(5) . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
O2 C13 C12 109.4(7) . . ?
O2 C13 H13A 110.2 . . ?
O2 C13 H13B 109.8 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 110.4 . . ?
H13A C13 H13B 108.2 . . ?
O2 C14 C15 116.5(8) . . ?
O2 C14 C16 127.9(8) . . ?
C16 C14 C15 115.6(7) . . ?
F1 C15 C14 119.1(7) . . ?
F1 C15 C16 118.5(8) . 6 ?
C16 C15 C14 122.4(8) 6 . ?
F2 C16 C14 119.8(8) . . ?
F2 C16 C15 118.3(8) . 6 ?
C15 C16 C14 121.9(9) 6 . ?
H3A O3 H3B 94.4 . . ?
H3A O3 H3C 102.3 . . ?
H3B O3 H3C 109.5 . . ?
Cl2 C2A H2AA 109.8 . . ?
Cl2 C2A H2AB 109.8 . . ?
H2AA C2A H2AB 108.2 . . ?
C17 C2A Cl2 109.6(10) . . ?
C17 C2A H2AA 109.8 . . ?
C17 C2A H2AB 109.8 . . ?
Cl3 C17 H17A 109.5 . . ?
Cl3 C17 H17B 109.5 . . ?
C2A C17 Cl3 110.8(10) . . ?
C2A C17 H17A 109.5 . . ?
C2A C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
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
S1 C1 1.729(8) . ?
S1 C2 1.825(10) . ?
F1 C15 1.337(11) . ?
F2 C16 1.338(11) . ?
O1 C5 1.370(9) . ?
O1 C6 1.442(10) . ?
O2 C13 1.430(11) . ?
O2 C14 1.379(9) . ?
N1 N2 1.310(9) 8_775 ?
N1 C1 1.356(11) . ?
N2 C1 1.343(10) . ?
C2 H2A 0.9897 . ?
C2 H2B 0.9899 . ?
C2 C3 1.502(10) . ?
C3 C4 1.376(10) . ?
C3 C5 1.386(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.410(10) 6 ?
C6 H6A 0.9901 . ?
C6 H6B 0.9899 . ?
C6 C7 1.526(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C9 C10 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 C12 1.3900 . ?
C12 C11 1.3900 . ?
C12 C13 1.496(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C13 H13A 0.9902 . ?
C13 H13B 0.9896 . ?
C14 C15 1.389(13) . ?
C14 C16 1.388(13) . ?
C15 C16 1.359(12) 6 ?
O3 H3A 0.9311 . ?
O3 H3B 0.9803 . ?
O3 H3C 0.9800 . ?
Cl2 C2A 1.752(12) . ?
Cl3 C17 1.740(12) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C17 1.535(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
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
S1 C2 C3 C4 -119.1(6) . . . . ?
S1 C2 C3 C5 64.2(7) . . . . ?
O1 C6 C7 C8 -119.5(6) . . . . ?
O1 C6 C7 C12 65.9(9) . . . . ?
O2 C14 C15 F1 1.4(12) . . . . ?
O2 C14 C15 C16 178.8(8) . . . 6 ?
O2 C14 C16 F2 -2.6(14) . . . . ?
O2 C14 C16 C15 176.1(8) . . . 6 ?
N1 N2 C1 S1 -174.0(6) 8_775 . . . ?
N1 N2 C1 N1 9.4(10) 8_775 . . . ?
N2 N1 C1 S1 175.7(6) 8_775 . . . ?
N2 N1 C1 N2 -7.5(11) 8_775 . . . ?
C1 S1 C2 C3 73.5(6) . . . . ?
C2 S1 C1 N1 -167.7(6) . . . . ?
C2 S1 C1 N2 15.4(7) . . . . ?
C2 C3 C4 C5 -176.0(6) . . . 6 ?
C2 C3 C5 O1 1.2(10) . . . . ?
C2 C3 C5 C4 -177.6(7) . . . 6 ?
C4 C3 C5 O1 -175.4(6) . . . . ?
C4 C3 C5 C4 5.7(9) . . . 6 ?
C5 O1 C6 C7 -157.1(7) . . . . ?
C5 C3 C4 C5 0.7(9) . . . 6 ?
C6 O1 C5 C3 164.3(7) . . . . ?
C6 O1 C5 C4 -17.0(11) . . . 6 ?
C6 C7 C12 C11 174.6(7) . . . . ?
C6 C7 C12 C13 -11.4(8) . . . . ?
C9 C8 C7 C6 -174.7(7) . . . . ?
C9 C8 C7 C12 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C7 C12 C13 174.0(7) . . . . ?
C7 C12 C11 C10 0.0 . . . . ?
C7 C12 C13 O2 69.3(8) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C12 C13 O2 -116.6(6) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C13 O2 C14 C15 155.6(8) . . . . ?
C13 O2 C14 C16 -24.0(13) . . . . ?
C13 C12 C11 C10 -174.3(6) . . . . ?
C14 O2 C13 C12 -150.4(7) . . . . ?
C15 C14 C16 F2 177.7(9) . . . . ?
C15 C14 C16 C15 -3.6(11) . . . 6 ?
C16 C14 C15 F1 -178.9(9) . . . . ?
C16 C14 C15 C16 -1.5(11) . . . 6 ?
Cl2 C2A C17 Cl3 -173.9(14) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.91(6)
2 0.09(6)
