#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:27:17 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293795 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/88/7248846.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_7248846
loop_
_publ_author_name
'Streit, Tim-Niclas'
'Langwald, Jan'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Malischewski, Moritz'
_publ_section_title
;
 Structural diversity of supramolecular networks formed between
 polycyanometalates and sulfur-based chalcogen bond donors
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3627
_journal_page_last               3633
_journal_paper_doi               10.1039/D4CE00454J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C4 N4 Zn, 2(C13 H8 F3 S), C H2 Cl2, H2 O'
_chemical_formula_sum            'C31 H20 Cl2 F6 N4 O S2 Zn'
_chemical_formula_weight         778.90
_chemical_name_systematic        'TNS ZnCN4'
_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   mixed
_audit_creation_date             2024-04-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-05-03 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                105.866(2)
_cell_angle_beta                 107.532(2)
_cell_angle_gamma                94.354(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2339(4)
_cell_length_b                   13.5275(7)
_cell_length_c                   14.9019(8)
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    105.0
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.51
_cell_volume                     1681.72(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      105.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23898
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.402
_diffrn_reflns_theta_min         1.818
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0928 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.8611.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_preparation       'Diffusion of DCM'
_exptl_crystal_recrystallization_method 'Diffusion of DCM'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0431
_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)+(0.0287P)²+1.1597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4575
_reflns_number_total             6162
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00454j2.cif
_cod_data_source_block           p-1_full
_cod_depositor_comments
'Adding full bibliography for 7248845--7248848.cif.'
_cod_database_code               7248846
_shelx_shelxl_version_number     2018/3
_publ_section_exptl
;
Any special experimental details
;
_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   0.900
_shelx_estimated_absorpt_t_min   0.900
_olex2_refinement_description
;
1.a Free rotating group:
 O2(H2A,H2B)
1.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
1.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C18(H18), C19(H19), C12(H12), C23(H23), C13(H13), C24(H24),
 C26(H26), C27(H27), C14(H14), C28(H28), C15(H15), C16(H16), C30(H30), C29(H29),
  C17(H17)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Zn1 Zn 0.72623(4) 0.25205(3) 0.79466(3) 0.02076(11) Uani 1 1 d . . . . .
S2 S 0.73365(9) 0.90634(6) 0.52700(6) 0.01798(19) Uani 1 1 d . . . . .
S1 S 0.42604(9) 0.78351(6) 0.90362(6) 0.01929(19) Uani 1 1 d . . . . .
Cl1 Cl 0.09355(13) 0.40011(9) 0.37675(10) 0.0551(3) Uani 1 1 d . . . . .
Cl2 Cl 0.34110(13) 0.57989(9) 0.46100(10) 0.0604(4) Uani 1 1 d . . . . .
F5 F 0.5646(2) 0.79260(16) 0.58682(15) 0.0319(5) Uani 1 1 d . . . . .
F6 F 0.8024(2) 0.82740(16) 0.67616(15) 0.0329(5) Uani 1 1 d . . . . .
F4 F 0.6642(3) 0.94747(16) 0.68844(16) 0.0380(6) Uani 1 1 d . . . . .
F3 F 0.4586(2) 0.66188(17) 0.74096(15) 0.0350(5) Uani 1 1 d . . . . .
F2 F 0.2549(2) 0.72929(17) 0.71222(15) 0.0353(5) Uani 1 1 d . . . . .
F1 F 0.4743(3) 0.82587(18) 0.75538(17) 0.0483(7) Uani 1 1 d . . . . .
O2 O 0.6906(3) 0.70199(19) 0.91371(19) 0.0293(6) Uani 1 1 d G . . . .
H2A H 0.684909 0.634916 0.890222 0.044 Uiso 1 1 d G U . . .
H2B H 0.748657 0.718060 0.975471 0.044 Uiso 1 1 d G U . . .
N1 N 0.6759(3) 0.4860(2) 0.8193(2) 0.0304(7) Uani 1 1 d . . . . .
N4 N 0.6208(3) 0.1285(2) 0.5648(2) 0.0284(7) Uani 1 1 d . . . . .
N2 N 1.0816(3) 0.2495(2) 0.8943(2) 0.0299(7) Uani 1 1 d . . . . .
N3 N 0.5244(4) 0.1444(3) 0.8908(2) 0.0385(9) Uani 1 1 d . . . . .
C8 C 0.1401(4) 0.7940(3) 0.8973(2) 0.0183(7) Uani 1 1 d . . . . .
C20 C 0.9351(4) 0.9565(3) 0.5893(2) 0.0187(7) Uani 1 1 d . . . . .
C9 C 0.1640(4) 0.6901(2) 0.9003(2) 0.0177(7) Uani 1 1 d . . . . .
C10 C 0.3116(4) 0.6704(2) 0.9027(2) 0.0175(7) Uani 1 1 d . . . . .
C2 C 0.9533(4) 0.2487(3) 0.8583(3) 0.0234(8) Uani 1 1 d . . . . .
C11 C 0.0620(4) 0.6103(3) 0.9024(2) 0.0213(8) Uani 1 1 d . . . . .
H11 H -0.039400 0.619929 0.900900 0.026 Uiso 1 1 calc R U . . .
C21 C 1.0238(4) 0.8860(3) 0.5547(2) 0.0201(7) Uani 1 1 d . . . . .
C22 C 0.7719(4) 0.7868(3) 0.4601(2) 0.0197(7) Uani 1 1 d . . . . .
C18 C 0.3626(4) 0.5784(3) 0.9079(2) 0.0215(8) Uani 1 1 d . . . . .
H18 H 0.464395 0.568808 0.910340 0.026 Uiso 1 1 calc R U . . .
C19 C 0.9953(4) 1.0536(3) 0.6583(2) 0.0203(7) Uani 1 1 d . . . . .
H19 H 0.930942 1.099988 0.678960 0.024 Uiso 1 1 calc R U . . .
C12 C 0.1100(4) 0.5167(3) 0.9067(3) 0.0234(8) Uani 1 1 d . . . . .
H12 H 0.040173 0.462174 0.907967 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6595(4) 0.1722(3) 0.6467(3) 0.0219(8) Uani 1 1 d . . . . .
C1 C 0.6942(4) 0.4016(3) 0.8107(3) 0.0236(8) Uani 1 1 d . . . . .
C7 C 0.2717(4) 0.8541(3) 0.8987(2) 0.0198(7) Uani 1 1 d . . . . .
C23 C 1.1831(4) 0.9154(3) 0.5925(2) 0.0241(8) Uani 1 1 d . . . . .
H23 H 1.247151 0.869887 0.570146 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2576(4) 0.5004(3) 0.9093(3) 0.0240(8) Uani 1 1 d . . . . .
H13 H 0.286976 0.435242 0.911990 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6603(4) 0.7044(3) 0.3913(3) 0.0252(8) Uani 1 1 d . . . . .
H24 H 0.553429 0.705356 0.379075 0.030 Uiso 1 1 calc R U . . .
C25 C 0.9304(4) 0.7891(3) 0.4805(2) 0.0214(8) Uani 1 1 d . . . . .
C6 C 0.6887(4) 0.8653(3) 0.6278(3) 0.0228(8) Uani 1 1 d . . . . .
C26 C 1.1554(4) 1.0803(3) 0.6963(3) 0.0221(8) Uani 1 1 d . . . . .
H26 H 1.202365 1.145836 0.745223 0.027 Uiso 1 1 calc R U . . .
C27 C 1.2476(4) 1.0119(3) 0.6632(3) 0.0249(8) Uani 1 1 d . . . . .
H27 H 1.356556 1.031851 0.689637 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5966(4) 0.1830(3) 0.8557(3) 0.0263(8) Uani 1 1 d . . . . .
C14 C 0.0100(4) 0.8406(3) 0.8950(3) 0.0256(8) Uani 1 1 d . . . . .
H14 H -0.081770 0.802909 0.894225 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7133(4) 0.6204(3) 0.3412(3) 0.0319(9) Uani 1 1 d . . . . .
H28 H 0.641287 0.561661 0.293800 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2802(4) 0.9564(3) 0.8992(3) 0.0277(8) Uani 1 1 d . . . . .
H15 H 0.372288 0.995017 0.901481 0.033 Uiso 1 1 calc R U . . .
C16 C 0.1493(4) 1.0003(3) 0.8962(3) 0.0298(9) Uani 1 1 d . . . . .
H16 H 0.150188 1.070447 0.895641 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4008(4) 0.7464(3) 0.7688(3) 0.0261(8) Uani 1 1 d . . . . .
C30 C 0.9799(4) 0.7049(3) 0.4281(3) 0.0286(9) Uani 1 1 d . . . . .
H30 H 1.086646 0.704586 0.439130 0.034 Uiso 1 1 calc R U . . .
C29 C 0.8704(4) 0.6211(3) 0.3594(3) 0.0339(9) Uani 1 1 d . . . . .
H29 H 0.903476 0.562703 0.323892 0.041 Uiso 1 1 calc R U . . .
C17 C 0.0172(4) 0.9431(3) 0.8939(3) 0.0275(8) Uani 1 1 d . . . . .
H17 H -0.071580 0.974901 0.891490 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2736(5) 0.4526(3) 0.3786(3) 0.0423(11) Uani 1 1 d . . . . .
H31A H 0.266119 0.453272 0.311069 0.051 Uiso 1 1 calc R U . . .
H31B H 0.348834 0.407382 0.397963 0.051 Uiso 1 1 calc R U . . .
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'
Zn Zn 0.2839 1.4301 '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
C2 Zn1 C4 108.81(13) . . ?
C1 Zn1 C2 109.83(13) . . ?
C1 Zn1 C4 108.57(14) . . ?
C3 Zn1 C2 110.51(14) . . ?
C3 Zn1 C4 108.63(13) . . ?
C3 Zn1 C1 110.45(14) . . ?
C20 S2 C6 98.87(15) . . ?
C22 S2 C20 91.82(16) . . ?
C22 S2 C6 99.56(16) . . ?
C10 S1 C5 98.72(15) . . ?
C7 S1 C10 91.84(15) . . ?
C7 S1 C5 96.78(16) . . ?
H2A O2 H2B 104.5 . . ?
C7 C8 C9 112.5(3) . . ?
C14 C8 C9 129.8(3) . . ?
C14 C8 C7 117.7(3) . . ?
C21 C20 S2 110.8(2) . . ?
C19 C20 S2 124.9(3) . . ?
C19 C20 C21 124.3(3) . . ?
C10 C9 C8 113.9(3) . . ?
C11 C9 C8 128.8(3) . . ?
C11 C9 C10 117.3(3) . . ?
C9 C10 S1 110.2(2) . . ?
C18 C10 S1 125.1(3) . . ?
C18 C10 C9 124.6(3) . . ?
N2 C2 Zn1 178.2(3) . . ?
C9 C11 H11 120.4 . . ?
C12 C11 C9 119.3(3) . . ?
C12 C11 H11 120.4 . . ?
C20 C21 C25 113.0(3) . . ?
C23 C21 C20 117.9(3) . . ?
C23 C21 C25 129.1(3) . . ?
C24 C22 S2 124.9(3) . . ?
C24 C22 C25 123.9(3) . . ?
C25 C22 S2 111.0(2) . . ?
C10 C18 H18 121.7 . . ?
C10 C18 C13 116.6(3) . . ?
C13 C18 H18 121.7 . . ?
C20 C19 H19 121.7 . . ?
C20 C19 C26 116.6(3) . . ?
C26 C19 H19 121.7 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.7(3) . . ?
C13 C12 H12 119.2 . . ?
N4 C4 Zn1 179.1(3) . . ?
N1 C1 Zn1 179.8(3) . . ?
C8 C7 S1 111.5(2) . . ?
C15 C7 S1 124.6(3) . . ?
C15 C7 C8 123.9(3) . . ?
C21 C23 H23 120.3 . . ?
C27 C23 C21 119.3(3) . . ?
C27 C23 H23 120.3 . . ?
C18 C13 C12 120.7(3) . . ?
C18 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C22 C24 H24 121.8 . . ?
C22 C24 C28 116.3(3) . . ?
C28 C24 H24 121.8 . . ?
C22 C25 C21 113.2(3) . . ?
C30 C25 C21 128.3(3) . . ?
C30 C25 C22 118.5(3) . . ?
F5 C6 S2 108.3(2) . . ?
F6 C6 S2 111.3(2) . . ?
F6 C6 F5 108.8(3) . . ?
F6 C6 F4 109.9(3) . . ?
F4 C6 S2 107.8(2) . . ?
F4 C6 F5 110.6(3) . . ?
C19 C26 H26 119.7 . . ?
C19 C26 C27 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C23 C27 C26 121.2(3) . . ?
C23 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
N3 C3 Zn1 179.4(3) . . ?
C8 C14 H14 120.7 . . ?
C17 C14 C8 118.7(3) . . ?
C17 C14 H14 120.7 . . ?
C24 C28 H28 119.5 . . ?
C24 C28 C29 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C7 C15 H15 121.4 . . ?
C7 C15 C16 117.2(3) . . ?
C16 C15 H15 121.4 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
F3 C5 S1 111.3(3) . . ?
F3 C5 F2 108.0(3) . . ?
F3 C5 F1 109.9(3) . . ?
F2 C5 S1 112.7(2) . . ?
F2 C5 F1 108.2(3) . . ?
F1 C5 S1 106.7(2) . . ?
C25 C30 H30 120.6 . . ?
C29 C30 C25 118.7(3) . . ?
C29 C30 H30 120.6 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C14 C17 H17 119.0 . . ?
C16 C17 C14 122.1(3) . . ?
C16 C17 H17 119.0 . . ?
Cl1 C31 Cl2 112.4(2) . . ?
Cl1 C31 H31A 109.1 . . ?
Cl1 C31 H31B 109.1 . . ?
Cl2 C31 H31A 109.1 . . ?
Cl2 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
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
Zn1 C2 2.034(4) . ?
Zn1 C4 2.046(4) . ?
Zn1 C1 2.026(4) . ?
Zn1 C3 2.020(4) . ?
S2 C20 1.791(3) . ?
S2 C22 1.776(3) . ?
S2 C6 1.880(3) . ?
S1 C10 1.787(3) . ?
S1 C7 1.770(3) . ?
S1 C5 1.868(4) . ?
Cl1 C31 1.747(4) . ?
Cl2 C31 1.756(4) . ?
F5 C6 1.316(4) . ?
F6 C6 1.308(4) . ?
F4 C6 1.310(4) . ?
F3 C5 1.316(4) . ?
F2 C5 1.320(4) . ?
F1 C5 1.322(4) . ?
O2 H2A 0.8699 . ?
O2 H2B 0.8702 . ?
N1 C1 1.145(4) . ?
N4 C4 1.130(4) . ?
N2 C2 1.141(4) . ?
N3 C3 1.140(4) . ?
C8 C9 1.450(5) . ?
C8 C7 1.402(4) . ?
C8 C14 1.394(5) . ?
C20 C21 1.397(5) . ?
C20 C19 1.378(4) . ?
C9 C10 1.400(4) . ?
C9 C11 1.391(4) . ?
C10 C18 1.377(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(5) . ?
C21 C23 1.388(4) . ?
C21 C25 1.465(5) . ?
C22 C24 1.385(5) . ?
C22 C25 1.399(4) . ?
C18 H18 0.9500 . ?
C18 C13 1.386(4) . ?
C19 H19 0.9500 . ?
C19 C26 1.392(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(5) . ?
C7 C15 1.377(5) . ?
C23 H23 0.9500 . ?
C23 C27 1.386(5) . ?
C13 H13 0.9500 . ?
C24 H24 0.9500 . ?
C24 C28 1.389(5) . ?
C25 C30 1.387(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(5) . ?
C27 H27 0.9500 . ?
C14 H14 0.9500 . ?
C14 C17 1.389(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C17 H17 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 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
S2 C20 C21 C23 177.1(2) . . . . ?
S2 C20 C21 C25 -2.2(4) . . . . ?
S2 C20 C19 C26 -177.8(2) . . . . ?
S2 C22 C24 C28 175.3(3) . . . . ?
S2 C22 C25 C21 3.0(4) . . . . ?
S2 C22 C25 C30 -174.8(3) . . . . ?
S1 C10 C18 C13 178.0(3) . . . . ?
S1 C7 C15 C16 -179.2(3) . . . . ?
C8 C9 C10 S1 1.1(4) . . . . ?
C8 C9 C10 C18 178.5(3) . . . . ?
C8 C9 C11 C12 -179.0(3) . . . . ?
C8 C7 C15 C16 -1.3(5) . . . . ?
C8 C14 C17 C16 -0.8(5) . . . . ?
C20 S2 C22 C24 -179.3(3) . . . . ?
C20 S2 C22 C25 -3.6(3) . . . . ?
C20 S2 C6 F5 -156.6(2) . . . . ?
C20 S2 C6 F6 -37.0(3) . . . . ?
C20 S2 C6 F4 83.6(3) . . . . ?
C20 C21 C23 C27 0.8(5) . . . . ?
C20 C21 C25 C22 -0.4(4) . . . . ?
C20 C21 C25 C30 177.1(3) . . . . ?
C20 C19 C26 C27 1.4(5) . . . . ?
C9 C8 C7 S1 0.0(4) . . . . ?
C9 C8 C7 C15 -178.1(3) . . . . ?
C9 C8 C14 C17 179.0(3) . . . . ?
C9 C10 C18 C13 1.0(5) . . . . ?
C9 C11 C12 C13 0.2(5) . . . . ?
C10 S1 C7 C8 0.5(3) . . . . ?
C10 S1 C7 C15 178.7(3) . . . . ?
C10 S1 C5 F3 -63.0(3) . . . . ?
C10 S1 C5 F2 58.5(3) . . . . ?
C10 S1 C5 F1 177.1(3) . . . . ?
C10 C9 C11 C12 0.0(5) . . . . ?
C10 C18 C13 C12 -0.8(5) . . . . ?
C11 C9 C10 S1 -178.1(2) . . . . ?
C11 C9 C10 C18 -0.6(5) . . . . ?
C11 C12 C13 C18 0.2(5) . . . . ?
C21 C20 C19 C26 -1.3(5) . . . . ?
C21 C23 C27 C26 -0.6(5) . . . . ?
C21 C25 C30 C29 -178.8(3) . . . . ?
C22 S2 C20 C21 3.3(3) . . . . ?
C22 S2 C20 C19 -179.7(3) . . . . ?
C22 S2 C6 F5 -63.2(3) . . . . ?
C22 S2 C6 F6 56.4(3) . . . . ?
C22 S2 C6 F4 177.0(2) . . . . ?
C22 C24 C28 C29 -0.7(6) . . . . ?
C22 C25 C30 C29 -1.4(5) . . . . ?
C19 C20 C21 C23 0.2(5) . . . . ?
C19 C20 C21 C25 -179.2(3) . . . . ?
C19 C26 C27 C23 -0.5(5) . . . . ?
C7 S1 C10 C9 -0.9(3) . . . . ?
C7 S1 C10 C18 -178.3(3) . . . . ?
C7 S1 C5 F3 -155.9(2) . . . . ?
C7 S1 C5 F2 -34.4(3) . . . . ?
C7 S1 C5 F1 84.2(3) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C7 C8 C9 C11 178.3(3) . . . . ?
C7 C8 C14 C17 0.2(5) . . . . ?
C7 C15 C16 C17 0.7(5) . . . . ?
C23 C21 C25 C22 -179.8(3) . . . . ?
C23 C21 C25 C30 -2.2(6) . . . . ?
C24 C22 C25 C21 178.7(3) . . . . ?
C24 C22 C25 C30 0.9(5) . . . . ?
C24 C28 C29 C30 0.2(6) . . . . ?
C25 C21 C23 C27 -179.9(3) . . . . ?
C25 C22 C24 C28 0.1(5) . . . . ?
C25 C30 C29 C28 0.8(6) . . . . ?
C6 S2 C20 C21 103.3(3) . . . . ?
C6 S2 C20 C19 -79.8(3) . . . . ?
C6 S2 C22 C24 81.4(3) . . . . ?
C6 S2 C22 C25 -102.9(3) . . . . ?
C14 C8 C9 C10 -179.6(3) . . . . ?
C14 C8 C9 C11 -0.6(6) . . . . ?
C14 C8 C7 S1 179.0(2) . . . . ?
C14 C8 C7 C15 0.9(5) . . . . ?
C15 C16 C17 C14 0.3(5) . . . . ?
C5 S1 C10 C9 -98.1(3) . . . . ?
C5 S1 C10 C18 84.5(3) . . . . ?
C5 S1 C7 C8 99.5(3) . . . . ?
C5 S1 C7 C15 -82.3(3) . . . . ?
