#------------------------------------------------------------------------------
#$Date: 2022-01-27 00:51:12 +0200 (Thu, 27 Jan 2022) $
#$Revision: 272255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129625.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_7129625
loop_
_publ_author_name
'Wang, Tianbao'
'Zheng, Xuesong'
'Zheng, Qinze'
'Zhou, Fulin'
'Wang, Linhua'
'Gao, Ge'
_publ_section_title
;
 Ni(II)-catalyzed C--H hydroarylation of diarylacetylenes with imidazolium
 salts
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC07309E
_journal_year                    2022
_chemical_formula_sum            'C30 H20 F3 N3 O2 S'
_chemical_formula_weight         543.55
_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     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-06 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                108.736(14)
_cell_angle_beta                 92.409(13)
_cell_angle_gamma                93.037(14)
_cell_formula_units_Z            2
_cell_length_a                   4.965(3)
_cell_length_b                   14.177(8)
_cell_length_c                   18.008(11)
_cell_measurement_reflns_used    1872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.36
_cell_measurement_theta_min      2.47
_cell_volume                     1196.4(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.1317
_diffrn_reflns_av_unetI/netI     0.3272
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7604
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.219
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4018
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.2783
_refine_ls_R_factor_gt           0.0937
_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)+(0.0571P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.2594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1381
_reflns_number_total             4018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc07309e2.cif
_cod_data_source_block           2a
_cod_original_cell_volume        1196.3(12)
_cod_database_code               7129625
_shelx_shelxl_version_number     2014/7
_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   0.969
_shelx_estimated_absorpt_t_max   0.992
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
S1 S 0.7301(4) 0.96204(18) 0.55600(14) 0.0509(8) Uani 1 1 d . . . . .
N1 N 0.7986(12) 0.9031(5) 0.4679(4) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.8566(11) 0.6531(5) 0.2551(4) 0.0384(19) Uani 1 1 d . . . . .
N3 N 0.4801(11) 0.8903(5) 0.5665(4) 0.045(2) Uani 1 1 d . . . . .
C1 C 0.6282(14) 0.8203(6) 0.4412(5) 0.042(2) Uani 1 1 d . . . . .
C2 C 0.6219(14) 0.7438(6) 0.3679(5) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.8102(14) 0.7455(6) 0.3053(4) 0.037(2) Uani 1 1 d . . . . .
C4 C 0.9293(15) 0.8316(6) 0.2976(5) 0.044(2) Uani 1 1 d . . . . .
H4A H 0.8886 0.8951 0.3317 0.053 Uiso 1 1 calc R U . . .
C5 C 1.1115(15) 0.8247(7) 0.2387(5) 0.040(2) Uani 1 1 d . . . . .
C6 C 1.2398(17) 0.9111(7) 0.2287(5) 0.053(3) Uani 1 1 d . . . . .
H6A H 1.2015 0.9755 0.2617 0.064 Uiso 1 1 calc R U . . .
C7 C 1.4160(16) 0.9020(7) 0.1723(5) 0.047(3) Uani 1 1 d . . . . .
C8 C 1.5415(18) 0.9924(9) 0.1586(7) 0.065(3) Uani 1 1 d . . . . .
F1 F 1.469(3) 0.9975(9) 0.0906(7) 0.082(3) Uani 0.670(12) 1 d . . P A 1
F2 F 1.7985(17) 1.0016(10) 0.1657(13) 0.107(5) Uani 0.670(12) 1 d . . P A 1
F3 F 1.469(3) 1.0827(7) 0.2092(6) 0.071(3) Uani 0.670(12) 1 d . . P A 1
F1' F 1.668(7) 1.0510(18) 0.2212(12) 0.082(3) Uani 0.330(12) 1 d . . P A 2
F2' F 1.391(4) 1.032(2) 0.120(3) 0.107(5) Uani 0.330(12) 1 d . . P A 2
F3' F 1.773(5) 0.9644(16) 0.1109(12) 0.071(3) Uani 0.330(12) 1 d . . P A 2
C9 C 1.4787(16) 0.8080(8) 0.1233(6) 0.062(3) Uani 1 1 d . . . . .
H9A H 1.6053 0.8029 0.0843 0.074 Uiso 1 1 calc R U . . .
C10 C 1.3576(15) 0.7243(7) 0.1320(5) 0.052(3) Uani 1 1 d . . . . .
H10A H 1.4006 0.6606 0.0988 0.062 Uiso 1 1 calc R U . . .
C11 C 1.1687(14) 0.7305(6) 0.1896(5) 0.039(2) Uani 1 1 d . . . . .
C12 C 1.0281(13) 0.6436(7) 0.1986(4) 0.041(2) Uani 1 1 d . . . . .
C13 C 1.0632(12) 0.5386(7) 0.1517(5) 0.040(3) Uani 1 1 d . . . . .
C18 C 1.1180(14) 0.3380(7) 0.0732(5) 0.042(2) Uani 1 1 d D . . . .
O2 O -0.4470(12) 0.6772(6) 0.7150(4) 0.081(3) Uani 1 1 d . . . . .
C30 C -0.627(3) 0.6012(10) 0.6956(7) 0.119(5) Uani 1 1 d . . . . .
H30A H -0.7216 0.6002 0.7420 0.178 Uiso 1 1 calc R U . . .
H30B H -0.5365 0.5391 0.6749 0.178 Uiso 1 1 calc R U . . .
H30C H -0.7573 0.6073 0.6552 0.178 Uiso 1 1 calc R U . . .
C14 C 1.088(3) 0.5128(13) 0.0697(10) 0.041(3) Uani 0.497(5) 1 d . . P B 1
H14A H 1.0843 0.5614 0.0437 0.049 Uiso 0.497(5) 1 calc R U P B 1
C15 C 1.118(3) 0.4149(13) 0.0298(10) 0.041(3) Uani 0.497(5) 1 d . . P B 1
H15A H 1.1397 0.3942 -0.0252 0.049 Uiso 0.497(5) 1 calc R U P B 1
C16 C 1.073(2) 0.4702(14) 0.1889(10) 0.038(3) Uani 0.497(5) 1 d . . P B 1
H16A H 1.0562 0.4904 0.2440 0.045 Uiso 0.497(5) 1 calc R U P B 1
C17 C 1.107(3) 0.3710(12) 0.1484(10) 0.035(3) Uani 0.497(5) 1 d . . P B 1
H17A H 1.1217 0.3256 0.1771 0.042 Uiso 0.497(5) 1 calc R U P B 1
O1 O 1.165(15) 0.246(2) 0.024(4) 0.062(9) Uani 0.497(5) 1 d D . P B 1
C19 C 1.119(4) 0.1714(17) 0.0563(13) 0.058(5) Uani 0.497(5) 1 d D . P B 1
H19A H 1.1307 0.1063 0.0161 0.087 Uiso 0.497(5) 1 calc R U P B 1
H19B H 0.9379 0.1753 0.0766 0.087 Uiso 0.497(5) 1 calc R U P B 1
H19C H 1.2543 0.1794 0.0995 0.087 Uiso 0.497(5) 1 calc R U P B 1
C14' C 1.315(3) 0.4982(12) 0.1332(9) 0.041(3) Uani 0.503(5) 1 d . . P B 2
H14B H 1.4758 0.5410 0.1472 0.049 Uiso 0.503(5) 1 calc R U P B 2
C15' C 1.331(3) 0.3987(13) 0.0957(9) 0.041(3) Uani 0.503(5) 1 d . . P B 2
H15B H 1.5040 0.3732 0.0858 0.049 Uiso 0.503(5) 1 calc R U P B 2
C16' C 0.836(3) 0.4684(12) 0.1313(8) 0.038(3) Uani 0.503(5) 1 d . . P B 2
H16B H 0.6627 0.4914 0.1447 0.045 Uiso 0.503(5) 1 calc R U P B 2
C17' C 0.857(3) 0.3677(12) 0.0927(9) 0.035(3) Uani 0.503(5) 1 d . . P B 2
H17B H 0.7034 0.3212 0.0801 0.042 Uiso 0.503(5) 1 calc R U P B 2
O1' O 1.145(15) 0.237(2) 0.043(4) 0.062(9) Uani 0.503(5) 1 d D . P B 2
C19' C 0.945(3) 0.1627(15) 0.0429(13) 0.058(5) Uani 0.503(5) 1 d D . P B 2
H19D H 1.0188 0.0970 0.0239 0.087 Uiso 0.503(5) 1 calc R U P B 2
H19E H 0.7886 0.1646 0.0085 0.087 Uiso 0.503(5) 1 calc R U P B 2
H19F H 0.8891 0.1747 0.0966 0.087 Uiso 0.503(5) 1 calc R U P B 2
C20 C 0.4341(13) 0.6661(6) 0.3552(5) 0.039(2) Uani 1 1 d . . . . .
H20A H 0.4208 0.6146 0.3058 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2570(14) 0.6592(6) 0.4136(5) 0.041(2) Uani 1 1 d . . . . .
H21A H 0.1359 0.6015 0.4015 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2484(13) 0.7293(6) 0.4854(5) 0.035(2) Uani 1 1 d . . . . .
C23 C 0.0608(14) 0.7163(6) 0.5445(5) 0.040(2) Uani 1 1 d . . . . .
C24 C -0.1360(16) 0.6371(7) 0.5246(5) 0.058(3) Uani 1 1 d . . . . .
H24A H -0.1536 0.5929 0.4721 0.069 Uiso 1 1 calc R U . . .
C25 C -0.3074(16) 0.6204(8) 0.5788(5) 0.058(3) Uani 1 1 d . . . . .
H25A H -0.4345 0.5641 0.5639 0.070 Uiso 1 1 calc R U . . .
C26 C -0.2908(15) 0.6870(8) 0.6550(6) 0.050(3) Uani 1 1 d . . . . .
C27 C -0.0973(18) 0.7643(7) 0.6766(5) 0.065(3) Uani 1 1 d . . . . .
H27A H -0.0789 0.8080 0.7293 0.078 Uiso 1 1 calc R U . . .
C28 C 0.0718(16) 0.7791(7) 0.6219(5) 0.059(3) Uani 1 1 d . . . . .
H28A H 0.2015 0.8346 0.6379 0.071 Uiso 1 1 calc R U . . .
C29 C 0.4417(15) 0.8133(6) 0.5014(5) 0.039(2) 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'
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
N1 S1 N3 100.2(3) . . ?
C1 N1 S1 107.9(5) . . ?
C12 N2 C3 120.6(7) . . ?
C29 N3 S1 108.3(5) . . ?
N1 C1 C2 127.9(7) . . ?
N1 C1 C29 111.4(7) . . ?
C2 C1 C29 120.6(7) . . ?
C20 C2 C1 117.0(7) . . ?
C20 C2 C3 120.0(7) . . ?
C1 C2 C3 123.0(7) . . ?
N2 C3 C4 121.6(7) . . ?
N2 C3 C2 114.4(7) . . ?
C4 C3 C2 124.0(7) . . ?
C3 C4 C5 119.4(8) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C11 C5 C4 119.1(8) . . ?
C11 C5 C6 119.4(7) . . ?
C4 C5 C6 121.4(8) . . ?
C7 C6 C5 120.1(8) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C9 121.1(8) . . ?
C6 C7 C8 120.5(9) . . ?
C9 C7 C8 118.3(9) . . ?
F2' C8 F1' 117(2) . . ?
F2 C8 F1 107.5(12) . . ?
F2 C8 F3 103.0(10) . . ?
F1 C8 F3 102.5(11) . . ?
F2' C8 F3' 104.2(18) . . ?
F1' C8 F3' 98.4(16) . . ?
F2 C8 C7 115.3(10) . . ?
F2' C8 C7 115.2(14) . . ?
F1' C8 C7 111.2(13) . . ?
F1 C8 C7 112.3(10) . . ?
F3 C8 C7 115.0(9) . . ?
F3' C8 C7 109.1(12) . . ?
C10 C9 C7 119.7(8) . . ?
C10 C9 H9A 120.2 . . ?
C7 C9 H9A 120.2 . . ?
C9 C10 C11 120.9(8) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C5 C11 C10 118.7(8) . . ?
C5 C11 C12 118.6(7) . . ?
C10 C11 C12 122.6(8) . . ?
N2 C12 C11 120.5(7) . . ?
N2 C12 C13 113.6(7) . . ?
C11 C12 C13 125.8(7) . . ?
C16 C13 C14 121.8(12) . . ?
C14' C13 C16' 115.4(11) . . ?
C16 C13 C12 118.6(9) . . ?
C14' C13 C12 124.7(8) . . ?
C14 C13 C12 119.6(11) . . ?
C16' C13 C12 119.5(8) . . ?
C17 C18 O1 131(3) . . ?
C15' C18 O1' 120(3) . . ?
C15' C18 C17' 122.6(11) . . ?
O1' C18 C17' 117(3) . . ?
C17 C18 C15 117.3(11) . . ?
O1 C18 C15 111(3) . . ?
C30 O2 C26 116.1(9) . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C14 C13 116.8(16) . . ?
C15 C14 H14A 121.6 . . ?
C13 C14 H14A 121.6 . . ?
C14 C15 C18 120.2(14) . . ?
C14 C15 H15A 119.9 . . ?
C18 C15 H15A 119.9 . . ?
C13 C16 C17 121.3(14) . . ?
C13 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C18 C17 C16 122.4(17) . . ?
C18 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
C18 O1 C19 113(4) . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15' C14' C13 121.0(12) . . ?
C15' C14' H14B 119.5 . . ?
C13 C14' H14B 119.5 . . ?
C18 C15' C14' 121.8(13) . . ?
C18 C15' H15B 119.1 . . ?
C14' C15' H15B 119.1 . . ?
C17' C16' C13 122.6(12) . . ?
C17' C16' H16B 118.7 . . ?
C13 C16' H16B 118.7 . . ?
C16' C17' C18 116.3(12) . . ?
C16' C17' H17B 121.9 . . ?
C18 C17' H17B 121.9 . . ?
C18 O1' C19' 125(4) . . ?
O1' C19' H19D 109.5 . . ?
O1' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
O1' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C2 C20 C21 122.2(7) . . ?
C2 C20 H20A 118.9 . . ?
C21 C20 H20A 118.9 . . ?
C22 C21 C20 124.8(7) . . ?
C22 C21 H21A 117.6 . . ?
C20 C21 H21A 117.6 . . ?
C21 C22 C29 115.2(7) . . ?
C21 C22 C23 121.9(7) . . ?
C29 C22 C23 122.8(7) . . ?
C28 C23 C24 115.7(7) . . ?
C28 C23 C22 123.5(7) . . ?
C24 C23 C22 120.8(8) . . ?
C25 C24 C23 122.4(8) . . ?
C25 C24 H24A 118.8 . . ?
C23 C24 H24A 118.8 . . ?
C24 C25 C26 119.2(9) . . ?
C24 C25 H25A 120.4 . . ?
C26 C25 H25A 120.4 . . ?
C27 C26 C25 119.6(8) . . ?
C27 C26 O2 115.5(9) . . ?
C25 C26 O2 124.7(8) . . ?
C26 C27 C28 120.0(9) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C27 C28 C23 122.8(8) . . ?
C27 C28 H28A 118.6 . . ?
C23 C28 H28A 118.6 . . ?
N3 C29 C22 127.6(7) . . ?
N3 C29 C1 112.1(7) . . ?
C22 C29 C1 120.3(7) . . ?
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 N1 1.599(6) . ?
S1 N3 1.619(6) . ?
N1 C1 1.350(9) . ?
N2 C12 1.332(8) . ?
N2 C3 1.370(9) . ?
N3 C29 1.319(8) . ?
C1 C2 1.412(9) . ?
C1 C29 1.479(10) . ?
C2 C20 1.359(10) . ?
C2 C3 1.499(10) . ?
C3 C4 1.378(10) . ?
C4 C5 1.406(10) . ?
C4 H4A 0.9500 . ?
C5 C11 1.395(10) . ?
C5 C6 1.417(11) . ?
C6 C7 1.347(10) . ?
C6 H6A 0.9500 . ?
C7 C9 1.401(11) . ?
C7 C8 1.490(13) . ?
C8 F2 1.272(11) . ?
C8 F2' 1.28(3) . ?
C8 F1' 1.28(2) . ?
C8 F1 1.289(15) . ?
C8 F3 1.388(14) . ?
C8 F3' 1.46(2) . ?
C9 C10 1.359(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.412(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.442(11) . ?
C12 C13 1.481(11) . ?
C13 C16 1.346(18) . ?
C13 C14' 1.410(15) . ?
C13 C14 1.416(17) . ?
C13 C16' 1.417(15) . ?
C18 C17 1.287(17) . ?
C18 C15' 1.291(15) . ?
C18 O1 1.36(4) . ?
C18 O1' 1.37(3) . ?
C18 C17' 1.408(14) . ?
C18 C15 1.532(19) . ?
O2 C30 1.308(13) . ?
O2 C26 1.394(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C14 C15 1.36(2) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.38(2) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
O1 C19 1.37(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14' C15' 1.36(2) . ?
C14' H14B 0.9500 . ?
C15' H15B 0.9500 . ?
C16' C17' 1.384(19) . ?
C16' H16B 0.9500 . ?
C17' H17B 0.9500 . ?
O1' C19' 1.41(4) . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20 C21 1.422(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.358(9) . ?
C21 H21A 0.9500 . ?
C22 C29 1.434(10) . ?
C22 C23 1.492(10) . ?
C23 C28 1.389(10) . ?
C23 C24 1.393(11) . ?
C24 C25 1.389(11) . ?
C24 H24A 0.9500 . ?
C25 C26 1.389(11) . ?
C25 H25A 0.9500 . ?
C26 C27 1.363(11) . ?
C27 C28 1.379(11) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
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
N3 S1 N1 C1 -1.2(6) . . . . ?
N1 S1 N3 C29 2.1(6) . . . . ?
S1 N1 C1 C2 -177.0(7) . . . . ?
S1 N1 C1 C29 0.1(8) . . . . ?
N1 C1 C2 C20 178.4(8) . . . . ?
C29 C1 C2 C20 1.5(11) . . . . ?
N1 C1 C2 C3 -1.6(13) . . . . ?
C29 C1 C2 C3 -178.5(7) . . . . ?
C12 N2 C3 C4 2.7(12) . . . . ?
C12 N2 C3 C2 -177.4(7) . . . . ?
C20 C2 C3 N2 -26.2(11) . . . . ?
C1 C2 C3 N2 153.8(7) . . . . ?
C20 C2 C3 C4 153.7(9) . . . . ?
C1 C2 C3 C4 -26.3(13) . . . . ?
N2 C3 C4 C5 -2.6(13) . . . . ?
C2 C3 C4 C5 177.5(7) . . . . ?
C3 C4 C5 C11 -0.3(12) . . . . ?
C3 C4 C5 C6 -179.7(9) . . . . ?
C11 C5 C6 C7 -0.2(14) . . . . ?
C4 C5 C6 C7 179.2(8) . . . . ?
C5 C6 C7 C9 -0.8(14) . . . . ?
C5 C6 C7 C8 176.9(9) . . . . ?
C6 C7 C8 F2 121.6(15) . . . . ?
C9 C7 C8 F2 -60.6(18) . . . . ?
C6 C7 C8 F2' -78(2) . . . . ?
C9 C7 C8 F2' 99(2) . . . . ?
C6 C7 C8 F1' 57(2) . . . . ?
C9 C7 C8 F1' -125(2) . . . . ?
C6 C7 C8 F1 -114.8(13) . . . . ?
C9 C7 C8 F1 63.0(14) . . . . ?
C6 C7 C8 F3 1.9(15) . . . . ?
C9 C7 C8 F3 179.8(10) . . . . ?
C6 C7 C8 F3' 164.8(12) . . . . ?
C9 C7 C8 F3' -17.4(16) . . . . ?
C6 C7 C9 C10 0.9(14) . . . . ?
C8 C7 C9 C10 -176.9(9) . . . . ?
C7 C9 C10 C11 0.1(14) . . . . ?
C4 C5 C11 C10 -178.3(8) . . . . ?
C6 C5 C11 C10 1.1(12) . . . . ?
C4 C5 C11 C12 3.0(12) . . . . ?
C6 C5 C11 C12 -177.5(8) . . . . ?
C9 C10 C11 C5 -1.1(13) . . . . ?
C9 C10 C11 C12 177.5(9) . . . . ?
C3 N2 C12 C11 0.2(11) . . . . ?
C3 N2 C12 C13 177.6(7) . . . . ?
C5 C11 C12 N2 -3.0(12) . . . . ?
C10 C11 C12 N2 178.3(7) . . . . ?
C5 C11 C12 C13 179.9(7) . . . . ?
C10 C11 C12 C13 1.3(13) . . . . ?
N2 C12 C13 C16 -39.1(10) . . . . ?
C11 C12 C13 C16 138.2(10) . . . . ?
N2 C12 C13 C14' -132.1(11) . . . . ?
C11 C12 C13 C14' 45.2(15) . . . . ?
N2 C12 C13 C14 141.5(8) . . . . ?
C11 C12 C13 C14 -41.2(12) . . . . ?
N2 C12 C13 C16' 39.3(13) . . . . ?
C11 C12 C13 C16' -143.5(11) . . . . ?
C16 C13 C14 C15 1.0(16) . . . . ?
C12 C13 C14 C15 -179.6(9) . . . . ?
C13 C14 C15 C18 1.3(17) . . . . ?
C17 C18 C15 C14 -4.5(16) . . . . ?
O1 C18 C15 C14 -177(4) . . . . ?
C14 C13 C16 C17 -0.3(17) . . . . ?
C12 C13 C16 C17 -179.7(10) . . . . ?
O1 C18 C17 C16 176(4) . . . . ?
C15 C18 C17 C16 5.3(17) . . . . ?
C13 C16 C17 C18 -3.2(19) . . . . ?
C17 C18 O1 C19 20(8) . . . . ?
C15 C18 O1 C19 -169(4) . . . . ?
C16' C13 C14' C15' 2(2) . . . . ?
C12 C13 C14' C15' 174.1(13) . . . . ?
O1' C18 C15' C14' -174(3) . . . . ?
C17' C18 C15' C14' -7(2) . . . . ?
C13 C14' C15' C18 2(2) . . . . ?
C14' C13 C16' C17' -3(2) . . . . ?
C12 C13 C16' C17' -175.1(13) . . . . ?
C13 C16' C17' C18 -1(2) . . . . ?
C15' C18 C17' C16' 6(2) . . . . ?
O1' C18 C17' C16' 173(4) . . . . ?
C15' C18 O1' C19' 156(5) . . . . ?
C17' C18 O1' C19' -12(8) . . . . ?
C1 C2 C20 C21 -2.2(12) . . . . ?
C3 C2 C20 C21 177.8(7) . . . . ?
C2 C20 C21 C22 2.6(13) . . . . ?
C20 C21 C22 C29 -2.0(12) . . . . ?
C20 C21 C22 C23 -178.8(7) . . . . ?
C21 C22 C23 C28 170.7(8) . . . . ?
C29 C22 C23 C28 -5.8(12) . . . . ?
C21 C22 C23 C24 -7.9(12) . . . . ?
C29 C22 C23 C24 175.6(8) . . . . ?
C28 C23 C24 C25 -1.2(13) . . . . ?
C22 C23 C24 C25 177.5(8) . . . . ?
C23 C24 C25 C26 2.6(14) . . . . ?
C24 C25 C26 C27 -3.6(14) . . . . ?
C24 C25 C26 O2 -178.5(8) . . . . ?
C30 O2 C26 C27 -177.6(10) . . . . ?
C30 O2 C26 C25 -2.6(14) . . . . ?
C25 C26 C27 C28 3.3(14) . . . . ?
O2 C26 C27 C28 178.6(8) . . . . ?
C26 C27 C28 C23 -1.9(15) . . . . ?
C24 C23 C28 C27 0.8(13) . . . . ?
C22 C23 C28 C27 -177.8(8) . . . . ?
S1 N3 C29 C22 177.7(7) . . . . ?
S1 N3 C29 C1 -2.2(8) . . . . ?
C21 C22 C29 N3 -178.6(8) . . . . ?
C23 C22 C29 N3 -1.8(13) . . . . ?
C21 C22 C29 C1 1.3(11) . . . . ?
C23 C22 C29 C1 178.0(7) . . . . ?
N1 C1 C29 N3 1.4(10) . . . . ?
C2 C1 C29 N3 178.8(7) . . . . ?
N1 C1 C29 C22 -178.5(7) . . . . ?
C2 C1 C29 C22 -1.1(11) . . . . ?
