#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:41:06 +0300 (Sun, 05 May 2024) $
#$Revision: 291570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/12/1571282.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_1571282
loop_
_publ_author_name
'Timmann, Sven'
'Wu, Tun-Hui'
'Golz, Christopher'
'Alcarazo, Manuel'
_publ_section_title
;
 Reactivity of α-diazo sulfonium salts: rhodium-catalysed ring
 expansion of indenes to naphthalenes.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              5938
_journal_page_last               5943
_journal_paper_doi               10.1039/d4sc01138d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '2(C H2 Cl2), C22 H15 F3 N2 O4 S2'
_chemical_formula_sum            'C24 H19 Cl4 F3 N2 O4 S2'
_chemical_formula_weight         662.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-24
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                108.624(4)
_cell_angle_beta                 94.050(4)
_cell_angle_gamma                114.412(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2625(15)
_cell_length_b                   11.5958(16)
_cell_length_c                   12.8133(18)
_cell_measurement_reflns_used    9173
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.954
_cell_measurement_theta_min      2.345
_cell_volume                     1403.6(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection
'Bruker BIS V6.2.15/2021-03-16 && APEX4 2022.1-1'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            56271
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.953
_diffrn_reflns_theta_min         2.043
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.4143
_exptl_absorpt_correction_T_min  0.2838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1368 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.6850.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_recrystallization_method
'from a solution of dichloromethane in fridge (-20 deg). The crystals rapidly start to fall apart when taken from mother liquor, most likely due to loss of dichloromethane.'
_exptl_crystal_size_max          0.614
_exptl_crystal_size_mid          0.381
_exptl_crystal_size_min          0.268
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0387
_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)+(0.0647P)²+1.1574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6123
_reflns_number_total             6707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01138d2.cif
_cod_data_source_block           mo_1943_cg_0m
_cod_depositor_comments
'Adding full bibliography for 1571276--1571290.cif.'
_cod_database_code               1571282
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2018/3
_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_min   0.700
_shelx_estimated_absorpt_t_max   0.850
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.18720(6) 0.63418(7) 0.64980(5) 0.04413(15) Uani 1 1 d . . . . .
Cl2 Cl 0.39205(5) 0.56325(5) 0.56244(4) 0.03419(12) Uani 1 1 d . . . . .
C23 C 0.2969(2) 0.5645(2) 0.66673(17) 0.0269(4) Uani 1 1 d . . . . .
H23A H 0.243854 0.469488 0.661826 0.032 Uiso 1 1 calc R U . . .
H23B H 0.358488 0.619119 0.742821 0.032 Uiso 1 1 calc R U . . .
Cl3 Cl 0.17089(5) 0.47683(6) 0.89306(4) 0.03720(13) Uani 1 1 d . . . . .
Cl4 Cl 0.45522(6) 0.64669(6) 1.00571(5) 0.04082(14) Uani 1 1 d . . . . .
C24 C 0.31892(19) 0.4804(2) 0.95411(16) 0.0266(4) Uani 1 1 d . . . . .
H24A H 0.303252 0.448183 1.017110 0.032 Uiso 1 1 calc R U . . .
H24B H 0.341157 0.416915 0.896516 0.032 Uiso 1 1 calc R U . . .
S1 S 0.28142(4) 0.09921(4) 0.55151(3) 0.01709(10) Uani 1 1 d . . . . .
O1 O 0.40265(13) 0.39172(13) 0.72346(10) 0.0218(2) Uani 1 1 d . . . . .
N1 N 0.53200(14) 0.19643(15) 0.54346(12) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.60612(16) 0.17220(16) 0.49977(13) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.17095(16) 0.16946(17) 0.52991(14) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.09385(17) 0.16832(17) 0.61131(14) 0.0190(3) Uani 1 1 d . . . . .
C3 C 0.13038(17) 0.12203(17) 0.69665(14) 0.0197(3) Uani 1 1 d . . . . .
C4 C 0.07701(18) 0.11091(19) 0.79027(15) 0.0232(3) Uani 1 1 d . . . . .
H4 H 0.005985 0.133137 0.804990 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1305(2) 0.0664(2) 0.86149(16) 0.0274(4) Uani 1 1 d . . . . .
H5 H 0.096001 0.059795 0.926041 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2341(2) 0.0312(2) 0.84033(16) 0.0274(4) Uani 1 1 d . . . . .
H6 H 0.268327 0.000937 0.890358 0.033 Uiso 1 1 calc R U . . .
C7 C 0.28706(18) 0.04010(19) 0.74674(15) 0.0235(3) Uani 1 1 d . . . . .
H7 H 0.356306 0.015440 0.730518 0.028 Uiso 1 1 calc R U . . .
C8 C 0.23376(17) 0.08677(17) 0.67838(14) 0.0195(3) Uani 1 1 d . . . . .
C9 C -0.00463(17) 0.21080(18) 0.60337(15) 0.0221(3) Uani 1 1 d . . . . .
H9 H -0.059541 0.209989 0.656380 0.026 Uiso 1 1 calc R U . . .
C10 C -0.02088(18) 0.2544(2) 0.51621(16) 0.0247(4) Uani 1 1 d . . . . .
H10 H -0.087130 0.284230 0.510593 0.030 Uiso 1 1 calc R U . . .
C11 C 0.05819(19) 0.2553(2) 0.43709(15) 0.0247(4) Uani 1 1 d . . . . .
H11 H 0.045408 0.286175 0.378940 0.030 Uiso 1 1 calc R U . . .
C12 C 0.15559(18) 0.21137(18) 0.44226(14) 0.0215(3) Uani 1 1 d . . . . .
H12 H 0.209028 0.210228 0.388165 0.026 Uiso 1 1 calc R U . . .
C13 C 0.44612(16) 0.22964(17) 0.59726(14) 0.0181(3) Uani 1 1 d . . . . .
C14 C 0.48942(17) 0.36293(17) 0.68942(14) 0.0182(3) Uani 1 1 d . . . . .
C15 C 0.63521(17) 0.45655(17) 0.73850(14) 0.0190(3) Uani 1 1 d . . . . .
C16 C 0.72343(18) 0.40712(18) 0.76357(14) 0.0212(3) Uani 1 1 d . . . . .
H16 H 0.692979 0.311278 0.741163 0.025 Uiso 1 1 calc R U . . .
C17 C 0.85539(18) 0.49874(19) 0.82123(15) 0.0238(3) Uani 1 1 d . . . . .
H17 H 0.914614 0.464851 0.838875 0.029 Uiso 1 1 calc R U . . .
C18 C 0.90294(18) 0.64035(19) 0.85393(15) 0.0236(3) Uani 1 1 d . . . . .
C19 C 0.81434(19) 0.68768(18) 0.82601(15) 0.0236(3) Uani 1 1 d . . . . .
H19 H 0.845937 0.783255 0.845360 0.028 Uiso 1 1 calc R U . . .
C20 C 0.68106(18) 0.59781(18) 0.77056(15) 0.0224(3) Uani 1 1 d . . . . .
H20 H 0.621406 0.631939 0.754491 0.027 Uiso 1 1 calc R U . . .
C21 C 1.04526(19) 0.7383(2) 0.92074(18) 0.0300(4) Uani 1 1 d . . . . .
H21A H 1.065535 0.713202 0.983437 0.045 Uiso 1 1 calc R U . . .
H21B H 1.055850 0.831889 0.951035 0.045 Uiso 1 1 calc R U . . .
H21C H 1.106906 0.733420 0.871173 0.045 Uiso 1 1 calc R U . . .
S2 S 0.33009(4) -0.03478(4) 0.25969(3) 0.01920(10) Uani 1 1 d . . . . .
F1 F 0.31256(17) 0.06082(16) 0.10313(11) 0.0453(3) Uani 1 1 d . . . . .
F2 F 0.51480(14) 0.11238(14) 0.17771(12) 0.0434(3) Uani 1 1 d . . . . .
F3 F 0.38173(15) -0.09143(14) 0.05749(10) 0.0417(3) Uani 1 1 d . . . . .
O2 O 0.33003(16) 0.08855(15) 0.33507(11) 0.0299(3) Uani 1 1 d . . . . .
O3 O 0.43072(13) -0.06492(13) 0.30387(11) 0.0246(3) Uani 1 1 d . . . . .
O4 O 0.20008(13) -0.15147(15) 0.20648(12) 0.0299(3) Uani 1 1 d . . . . .
C22 C 0.3880(2) 0.0135(2) 0.14315(15) 0.0271(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
Cl1 C23 Cl2 111.87(10) . . ?
Cl1 C23 H23A 109.2 . . ?
Cl1 C23 H23B 109.2 . . ?
Cl2 C23 H23A 109.2 . . ?
Cl2 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
Cl3 C24 H24A 109.3 . . ?
Cl3 C24 H24B 109.3 . . ?
Cl4 C24 Cl3 111.57(11) . . ?
Cl4 C24 H24A 109.3 . . ?
Cl4 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N2 S1 O3 44.20(3) 2_656 2_656 ?
C1 S1 N2 156.01(6) . 2_656 ?
C1 S1 O2 87.58(6) . . ?
C1 S1 O3 159.31(6) . 2_656 ?
C8 S1 N2 94.16(6) . 2_656 ?
C8 S1 C1 91.73(8) . . ?
C8 S1 O2 173.18(7) . . ?
C8 S1 O3 77.97(6) . 2_656 ?
C13 S1 N2 92.06(6) . 2_656 ?
C13 S1 C1 108.97(8) . . ?
C13 S1 C8 104.28(8) . . ?
C13 S1 O2 82.34(6) . . ?
C13 S1 O3 57.70(6) . 2_656 ?
O2 S1 N2 83.84(4) . 2_656 ?
O2 S1 O3 104.73(4) . 2_656 ?
N2 N1 C13 178.19(18) . . ?
C2 C1 S1 110.17(12) . . ?
C12 C1 S1 126.06(13) . . ?
C12 C1 C2 123.65(15) . . ?
C1 C2 C3 113.51(15) . . ?
C9 C2 C1 118.40(16) . . ?
C9 C2 C3 128.09(16) . . ?
C4 C3 C2 128.84(16) . . ?
C8 C3 C2 112.71(15) . . ?
C8 C3 C4 118.45(16) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.37(16) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.71(17) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.54(17) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 121.7 . . ?
C8 C7 C6 116.63(17) . . ?
C8 C7 H7 121.7 . . ?
C3 C8 S1 111.49(13) . . ?
C7 C8 S1 124.13(13) . . ?
C7 C8 C3 124.28(16) . . ?
C2 C9 H9 120.6 . . ?
C10 C9 C2 118.80(16) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.35(16) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.87(16) . . ?
C12 C11 H11 119.6 . . ?
C1 C12 C11 116.92(16) . . ?
C1 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
N1 C13 S1 114.14(12) . . ?
N1 C13 C14 122.31(15) . . ?
C14 C13 S1 123.51(12) . . ?
O1 C14 C13 117.83(15) . . ?
O1 C14 C15 122.66(15) . . ?
C13 C14 C15 119.51(14) . . ?
C16 C15 C14 121.10(15) . . ?
C20 C15 C14 118.66(15) . . ?
C20 C15 C16 119.90(16) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.69(16) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.17(17) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C21 120.20(17) . . ?
C19 C18 C17 118.38(17) . . ?
C19 C18 C21 121.39(17) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.32(17) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 H20 120.2 . . ?
C19 C20 C15 119.51(16) . . ?
C19 C20 H20 120.2 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 S2 C22 102.27(9) . . ?
O3 S2 O2 114.01(8) . . ?
O3 S2 C22 104.12(9) . . ?
O4 S2 O2 115.54(9) . . ?
O4 S2 O3 114.67(8) . . ?
O4 S2 C22 104.04(9) . . ?
S2 O2 S1 117.72(8) . . ?
F1 C22 S2 110.46(14) . . ?
F2 C22 S2 110.91(13) . . ?
F2 C22 F1 107.76(17) . . ?
F3 C22 S2 112.19(13) . . ?
F3 C22 F1 107.44(16) . . ?
F3 C22 F2 107.91(16) . . ?
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
Cl1 C23 1.7680(19) . ?
Cl2 C23 1.771(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
Cl3 C24 1.7698(19) . ?
Cl4 C24 1.763(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
S1 N2 3.7460(17) 2_656 ?
S1 C1 1.7948(17) . ?
S1 C8 1.7777(17) . ?
S1 C13 1.7416(17) . ?
S1 O2 2.8387(14) . ?
S1 O3 3.8459(14) 2_656 ?
O1 C14 1.222(2) . ?
N1 N2 1.117(2) . ?
N1 C13 1.339(2) . ?
C1 C2 1.403(2) . ?
C1 C12 1.385(2) . ?
C2 C3 1.465(2) . ?
C2 C9 1.397(2) . ?
C3 C4 1.398(2) . ?
C3 C8 1.396(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.467(2) . ?
C14 C15 1.488(2) . ?
C15 C16 1.401(2) . ?
C15 C20 1.400(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(3) . ?
C18 C19 1.397(3) . ?
C18 C21 1.507(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
S2 O2 1.4481(13) . ?
S2 O3 1.4457(13) . ?
S2 O4 1.4394(14) . ?
S2 C22 1.8273(19) . ?
F1 C22 1.338(2) . ?
F2 C22 1.335(2) . ?
F3 C22 1.325(2) . ?
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 C1 C2 C3 4.76(18) . . . . ?
S1 C1 C2 C9 -175.79(13) . . . . ?
S1 C1 C12 C11 176.15(14) . . . . ?
S1 C13 C14 O1 -11.9(2) . . . . ?
S1 C13 C14 C15 167.42(12) . . . . ?
O1 C14 C15 C16 135.25(17) . . . . ?
O1 C14 C15 C20 -38.1(2) . . . . ?
N1 C13 C14 O1 170.40(15) . . . . ?
N1 C13 C14 C15 -10.3(2) . . . . ?
N2 S1 C1 C2 98.54(17) 2_656 . . . ?
N2 S1 C1 C12 -77.6(2) 2_656 . . . ?
N2 S1 C8 C3 -151.35(12) 2_656 . . . ?
N2 S1 C8 C7 25.06(16) 2_656 . . . ?
N2 S1 C13 N1 34.76(12) 2_656 . . . ?
N2 S1 C13 C14 -143.08(14) 2_656 . . . ?
C1 S1 C8 C3 5.38(14) . . . . ?
C1 S1 C8 C7 -178.21(16) . . . . ?
C1 S1 C13 N1 -133.49(13) . . . . ?
C1 S1 C13 C14 48.66(16) . . . . ?
C1 C2 C3 C4 178.59(18) . . . . ?
C1 C2 C3 C8 -0.8(2) . . . . ?
C1 C2 C9 C10 -1.0(3) . . . . ?
C2 C1 C12 C11 0.5(3) . . . . ?
C2 C3 C4 C5 -178.72(18) . . . . ?
C2 C3 C8 S1 -3.66(19) . . . . ?
C2 C3 C8 C7 179.94(16) . . . . ?
C2 C9 C10 C11 0.5(3) . . . . ?
C3 C2 C9 C10 178.40(17) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C3 C8 S1 176.90(13) . . . . ?
C4 C3 C8 C7 0.5(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
C6 C7 C8 S1 -177.21(14) . . . . ?
C6 C7 C8 C3 -1.3(3) . . . . ?
C8 S1 C1 C2 -5.74(13) . . . . ?
C8 S1 C1 C12 178.11(16) . . . . ?
C8 S1 C13 N1 129.59(13) . . . . ?
C8 S1 C13 C14 -48.26(16) . . . . ?
C8 C3 C4 C5 0.6(3) . . . . ?
C9 C2 C3 C4 -0.8(3) . . . . ?
C9 C2 C3 C8 179.84(17) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C1 -1.0(3) . . . . ?
C12 C1 C2 C3 -178.98(16) . . . . ?
C12 C1 C2 C9 0.5(3) . . . . ?
C13 S1 C1 C2 -111.48(13) . . . . ?
C13 S1 C1 C12 72.37(17) . . . . ?
C13 S1 C8 C3 115.46(13) . . . . ?
C13 S1 C8 C7 -68.14(17) . . . . ?
C13 C14 C15 C16 -44.1(2) . . . . ?
C13 C14 C15 C20 142.62(16) . . . . ?
C14 C15 C16 C17 -172.49(16) . . . . ?
C14 C15 C20 C19 174.08(15) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C16 C15 C20 C19 0.7(3) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C16 C17 C18 C21 177.49(17) . . . . ?
C17 C18 C19 C20 2.1(3) . . . . ?
C18 C19 C20 C15 -2.1(3) . . . . ?
C20 C15 C16 C17 0.7(3) . . . . ?
C21 C18 C19 C20 -176.00(17) . . . . ?
O2 S1 C1 C2 167.47(12) . . . . ?
O2 S1 C1 C12 -8.68(16) . . . . ?
O2 S1 C13 N1 -48.73(12) . . . . ?
O2 S1 C13 C14 133.42(14) . . . . ?
O2 S2 C22 F1 -53.34(16) . . . . ?
O2 S2 C22 F2 66.07(15) . . . . ?
O2 S2 C22 F3 -173.18(14) . . . . ?
O3 S1 C1 C2 -65.1(2) 2_656 . . . ?
O3 S1 C1 C12 118.78(18) 2_656 . . . ?
O3 S1 C8 C3 167.28(13) 2_656 . . . ?
O3 S1 C8 C7 -16.31(15) 2_656 . . . ?
O3 S1 C13 N1 64.13(12) 2_656 . . . ?
O3 S1 C13 C14 -113.72(15) 2_656 . . . ?
O3 S2 O2 S1 -60.51(11) . . . . ?
O3 S2 C22 F1 -172.29(13) . . . . ?
O3 S2 C22 F2 -52.88(15) . . . . ?
O3 S2 C22 F3 67.87(16) . . . . ?
O4 S2 O2 S1 75.48(10) . . . . ?
O4 S2 C22 F1 67.28(15) . . . . ?
O4 S2 C22 F2 -173.31(14) . . . . ?
O4 S2 C22 F3 -52.56(16) . . . . ?
C22 S2 O2 S1 -172.24(9) . . . . ?
