#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/79/7127922.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_7127922
loop_
_publ_author_name
'Yao, Yanfang'
'Yin, Ziqing'
'He, Fu-Sheng'
'Qin, Xuwei'
'Xie, Wenlin'
'Wu, Jie'
_publ_section_title
;
 Photoinduced intramolecular carbosulfonylation of alkynes: access to
 sulfone-containing dibenzazepines from sulfur dioxide.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2883
_journal_page_last               2886
_journal_paper_doi               10.1039/d0cc07927h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C24 H18 F3 N O3 S'
_chemical_formula_weight         457.45
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-11-28 deposited with the CCDC.	2021-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                98.241(3)
_cell_angle_beta                 97.455(3)
_cell_angle_gamma                99.310(3)
_cell_formula_units_Z            4
_cell_length_a                   9.1482(9)
_cell_length_b                   12.6677(13)
_cell_length_c                   19.356(2)
_cell_measurement_reflns_used    9708
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.40
_cell_measurement_theta_min      3.43
_cell_volume                     2163.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80905
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.498
_diffrn_reflns_theta_min         4.065
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9246
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0575
_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)+(0.1152P)²+0.6080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8542
_reflns_number_total             9246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07927h2.cif
_cod_data_source_block           ga_200108e_a
_cod_depositor_comments          'Adding full bibliography for 7127922.cif.'
_cod_database_code               7127922
_shelx_shelxl_version_number     2016/6
_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   0.652
_shelx_estimated_absorpt_t_max   0.783
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 -0.00815(5) 0.10033(3) 0.26254(2) 0.04703(14) Uani 1 1 d . . . . .
N1 N 0.26596(18) 0.30087(14) 0.48578(9) 0.0539(4) Uani 1 1 d . . . . .
O1 O 0.4868(2) 0.34803(19) 0.44805(13) 0.0950(7) Uani 1 1 d . . . . .
O2 O -0.00734(19) 0.02759(11) 0.31294(8) 0.0596(4) Uani 1 1 d . . . . .
O3 O -0.14207(18) 0.09046(14) 0.21259(10) 0.0707(4) Uani 1 1 d . . . . .
F1 F 0.28249(19) 0.09302(15) 0.40586(12) 0.0999(6) Uani 1 1 d . . . . .
F2 F 0.5085(2) 0.15027(19) 0.40147(15) 0.1230(8) Uani 1 1 d . . . . .
F3 F 0.4384(4) 0.1189(2) 0.49771(13) 0.1349(9) Uani 1 1 d . . . . .
C1 C 0.1296(2) 0.22549(15) 0.48626(10) 0.0467(4) Uani 1 1 d . . . . .
C2 C 0.1099(3) 0.17368(18) 0.54353(12) 0.0574(5) Uani 1 1 d . . . . .
H2 H 0.187986 0.181137 0.580802 0.069 Uiso 1 1 calc R U . . .
C3 C -0.0292(3) 0.11007(17) 0.54438(13) 0.0601(5) Uani 1 1 d . . . . .
H3 H -0.044034 0.073692 0.582075 0.072 Uiso 1 1 calc R U . . .
C4 C -0.1442(2) 0.10123(15) 0.48942(13) 0.0571(5) Uani 1 1 d . . . . .
H4 H -0.237179 0.059642 0.490645 0.068 Uiso 1 1 calc R U . . .
C5 C -0.1239(2) 0.15311(14) 0.43248(11) 0.0479(4) Uani 1 1 d . . . . .
H5 H -0.202815 0.146260 0.395657 0.058 Uiso 1 1 calc R U . . .
C6 C 0.01488(19) 0.21582(13) 0.43012(9) 0.0421(4) Uani 1 1 d . . . . .
C7 C 0.04034(19) 0.27877(13) 0.37215(9) 0.0421(3) Uani 1 1 d . . . . .
C8 C 0.0656(2) 0.39994(14) 0.39126(10) 0.0470(4) Uani 1 1 d . . . . .
C9 C -0.0132(3) 0.45515(17) 0.34659(12) 0.0600(5) Uani 1 1 d . . . . .
H9 H -0.080416 0.415891 0.307723 0.072 Uiso 1 1 calc R U . . .
C10 C 0.0059(3) 0.56665(19) 0.35860(15) 0.0730(7) Uani 1 1 d . . . . .
H10 H -0.047005 0.601909 0.327614 0.088 Uiso 1 1 calc R U . . .
C11 C 0.1023(3) 0.62540(18) 0.41581(17) 0.0789(8) Uani 1 1 d . . . . .
H11 H 0.116106 0.700770 0.423613 0.095 Uiso 1 1 calc R U . . .
C12 C 0.1791(3) 0.57299(18) 0.46202(15) 0.0677(6) Uani 1 1 d . . . . .
H12 H 0.243230 0.613454 0.501478 0.081 Uiso 1 1 calc R U . . .
C13 C 0.1622(2) 0.46005(15) 0.45064(11) 0.0521(4) Uani 1 1 d . . . . .
C14 C 0.2536(3) 0.41465(18) 0.50546(13) 0.0628(5) Uani 1 1 d . . . . .
H14A H 0.353789 0.458120 0.515974 0.075 Uiso 1 1 calc R U . . .
H14B H 0.209553 0.422115 0.548458 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3867(2) 0.2787(2) 0.45824(12) 0.0596(5) Uani 1 1 d . . . . .
C16 C 0.4033(2) 0.1605(2) 0.44032(13) 0.0640(5) Uani 1 1 d . . . . .
C17 C 0.0343(2) 0.23659(14) 0.30413(10) 0.0474(4) Uani 1 1 d . . . . .
H17 H 0.055692 0.286863 0.274559 0.057 Uiso 1 1 calc R U . . .
C18 C 0.1422(2) 0.08896(15) 0.21574(9) 0.0465(4) Uani 1 1 d . . . . .
C19 C 0.2290(3) 0.01160(18) 0.22648(11) 0.0586(5) Uani 1 1 d . . . . .
H19 H 0.210837 -0.032665 0.259987 0.070 Uiso 1 1 calc R U . . .
C20 C 0.3431(3) 0.0001(2) 0.18729(13) 0.0655(6) Uani 1 1 d . . . . .
H20 H 0.400184 -0.053066 0.194118 0.079 Uiso 1 1 calc R U . . .
C21 C 0.3738(3) 0.06637(19) 0.13805(11) 0.0597(5) Uani 1 1 d . . . . .
C22 C 0.2860(3) 0.1433(2) 0.12794(12) 0.0672(6) Uani 1 1 d . . . . .
H22 H 0.305367 0.188174 0.094894 0.081 Uiso 1 1 calc R U . . .
C23 C 0.1698(3) 0.15531(19) 0.16575(11) 0.0602(5) Uani 1 1 d . . . . .
H23 H 0.110834 0.207045 0.157865 0.072 Uiso 1 1 calc R U . . .
C24 C 0.5022(4) 0.0547(3) 0.09690(16) 0.0838(8) Uani 1 1 d . . . . .
H24A H 0.498349 0.098646 0.060428 0.126 Uiso 1 1 calc R U . . .
H24B H 0.493587 -0.019874 0.075938 0.126 Uiso 1 1 calc R U . . .
H24C H 0.595787 0.078031 0.128281 0.126 Uiso 1 1 calc R U . . .
S2 S 0.54343(5) 0.69092(4) 0.06421(2) 0.05108(15) Uani 1 1 d . . . . .
N2 N 0.3251(2) 0.57028(16) 0.25630(10) 0.0609(4) Uani 1 1 d . . . . .
O4 O 0.1260(2) 0.44470(17) 0.19878(11) 0.0865(6) Uani 1 1 d . . . . .
O5 O 0.50389(19) 0.78164(13) 0.10631(8) 0.0624(4) Uani 1 1 d . . . . .
O6 O 0.44558(19) 0.63952(15) 0.00007(9) 0.0679(4) Uani 1 1 d . . . . .
F4 F 0.0095(7) 0.5759(6) 0.1297(4) 0.132(2) Uani 0.743(14) 1 d . U P A 1
F5 F 0.0905(10) 0.6965(5) 0.2205(2) 0.136(2) Uani 0.743(14) 1 d . U P A 1
F6 F 0.2221(3) 0.6770(6) 0.1413(4) 0.122(3) Uani 0.743(14) 1 d . U P A 1
F4' F 0.1771(17) 0.7181(7) 0.1941(10) 0.114(7) Uani 0.257(14) 1 d D U P A 2
F5' F 0.186(2) 0.6050(17) 0.1077(7) 0.124(6) Uani 0.257(14) 1 d D U P A 2
F6' F -0.0058(14) 0.608(2) 0.1619(17) 0.161(10) Uani 0.257(14) 1 d D U P A 2
C25 C 0.4254(3) 0.67320(18) 0.26719(11) 0.0584(5) Uani 1 1 d . . . . .
C26 C 0.4069(4) 0.7602(2) 0.31480(14) 0.0759(7) Uani 1 1 d . . . . .
H26 H 0.323416 0.755663 0.337750 0.091 Uiso 1 1 calc R U . . .
C27 C 0.5142(4) 0.8549(2) 0.32812(14) 0.0826(8) Uani 1 1 d . . . . .
H27 H 0.501740 0.914460 0.359411 0.099 Uiso 1 1 calc R U . . .
C28 C 0.6380(3) 0.8604(2) 0.29529(13) 0.0743(7) Uani 1 1 d . . . . .
H28 H 0.709816 0.923713 0.304792 0.089 Uiso 1 1 calc R U . . .
C29 C 0.6579(3) 0.7732(2) 0.24821(12) 0.0642(5) Uani 1 1 d . . . . .
H29 H 0.743495 0.777518 0.226776 0.077 Uiso 1 1 calc R U . . .
C30 C 0.5494(2) 0.67825(17) 0.23275(10) 0.0543(4) Uani 1 1 d . . . . .
C31 C 0.5641(2) 0.58285(17) 0.18105(10) 0.0511(4) Uani 1 1 d . . . . .
C32 C 0.5820(2) 0.47912(17) 0.20650(11) 0.0548(4) Uani 1 1 d . . . . .
C33 C 0.6841(3) 0.4202(2) 0.17780(13) 0.0648(5) Uani 1 1 d . . . . .
H33 H 0.739099 0.447890 0.145159 0.078 Uiso 1 1 calc R U . . .
C34 C 0.7042(3) 0.3224(2) 0.19697(15) 0.0750(7) Uani 1 1 d . . . . .
H34 H 0.771589 0.284501 0.176996 0.090 Uiso 1 1 calc R U . . .
C35 C 0.6250(4) 0.2810(2) 0.24551(16) 0.0802(7) Uani 1 1 d . . . . .
H35 H 0.638760 0.215044 0.258648 0.096 Uiso 1 1 calc R U . . .
C36 C 0.5252(3) 0.3373(2) 0.27474(15) 0.0740(7) Uani 1 1 d . . . . .
H36 H 0.471956 0.308515 0.307632 0.089 Uiso 1 1 calc R U . . .
C37 C 0.5015(3) 0.43667(19) 0.25628(12) 0.0603(5) Uani 1 1 d . . . . .
C38 C 0.3875(3) 0.4893(2) 0.29225(14) 0.0705(6) Uani 1 1 d . . . . .
H38A H 0.305497 0.432816 0.296511 0.085 Uiso 1 1 calc R U . . .
H38B H 0.434380 0.523867 0.339699 0.085 Uiso 1 1 calc R U . . .
C39 C 0.1964(3) 0.5366(2) 0.21093(13) 0.0663(6) Uani 1 1 d . . . . .
C40 C 0.1327(3) 0.6197(3) 0.17220(17) 0.0823(8) Uani 1 1 d D . . . .
C41 C 0.5650(2) 0.58549(17) 0.11215(11) 0.0539(4) Uani 1 1 d . . . . .
H41 H 0.579296 0.521702 0.085709 0.065 Uiso 1 1 calc R U . . .
C42 C 0.7245(2) 0.73097(16) 0.04406(10) 0.0499(4) Uani 1 1 d . . . . .
C43 C 0.7801(3) 0.66064(19) -0.00326(12) 0.0605(5) Uani 1 1 d . . . . .
H43 H 0.722823 0.593286 -0.023821 0.073 Uiso 1 1 calc R U . . .
C44 C 0.9227(3) 0.6922(2) -0.01952(13) 0.0677(6) Uani 1 1 d . . . . .
H44 H 0.961196 0.644775 -0.050482 0.081 Uiso 1 1 calc R U . . .
C45 C 1.0082(3) 0.7927(2) 0.00943(12) 0.0663(6) Uani 1 1 d . . . . .
C46 C 0.9484(3) 0.8620(2) 0.05616(13) 0.0711(6) Uani 1 1 d . . . . .
H46 H 1.004353 0.930197 0.075817 0.085 Uiso 1 1 calc R U . . .
C47 C 0.8082(3) 0.83168(19) 0.07393(12) 0.0611(5) Uani 1 1 d . . . . .
H47 H 0.770474 0.878539 0.105645 0.073 Uiso 1 1 calc R U . . .
C48 C 1.1613(3) 0.8279(4) -0.00923(19) 0.0960(10) Uani 1 1 d . . . . .
H48A H 1.198551 0.765291 -0.028620 0.144 Uiso 1 1 calc R U . . .
H48B H 1.228322 0.865428 0.032508 0.144 Uiso 1 1 calc R U . . .
H48C H 1.154668 0.875450 -0.043481 0.144 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 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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
O2 S1 O3 118.23(11) . . ?
O2 S1 C17 111.70(9) . . ?
O3 S1 C17 105.88(10) . . ?
O2 S1 C18 108.71(9) . . ?
O3 S1 C18 108.50(10) . . ?
C17 S1 C18 102.67(9) . . ?
C15 N1 C1 126.87(18) . . ?
C15 N1 C14 118.41(18) . . ?
C1 N1 C14 113.58(16) . . ?
C2 C1 C6 121.69(17) . . ?
C2 C1 N1 121.13(18) . . ?
C6 C1 N1 116.89(16) . . ?
C1 C2 C3 118.8(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.89(19) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.00(18) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 120.01(19) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 118.56(17) . . ?
C1 C6 C7 119.07(15) . . ?
C5 C6 C7 122.22(17) . . ?
C17 C7 C6 125.69(16) . . ?
C17 C7 C8 117.49(16) . . ?
C6 C7 C8 116.71(14) . . ?
C9 C8 C13 118.43(18) . . ?
C9 C8 C7 117.25(18) . . ?
C13 C8 C7 124.32(18) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 121.1(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 119.1(2) . . ?
C12 C13 C14 114.9(2) . . ?
C8 C13 C14 125.99(18) . . ?
N1 C14 C13 115.27(17) . . ?
N1 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
N1 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
O1 C15 N1 123.7(2) . . ?
O1 C15 C16 117.6(2) . . ?
N1 C15 C16 118.69(19) . . ?
F2 C16 F1 105.9(2) . . ?
F2 C16 F3 107.3(2) . . ?
F1 C16 F3 104.0(2) . . ?
F2 C16 C15 111.4(2) . . ?
F1 C16 C15 115.76(18) . . ?
F3 C16 C15 111.8(2) . . ?
C7 C17 S1 129.52(15) . . ?
C7 C17 H17 115.2 . . ?
S1 C17 H17 115.2 . . ?
C19 C18 C23 120.04(19) . . ?
C19 C18 S1 120.13(15) . . ?
C23 C18 S1 119.78(15) . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 121.1(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 118.5(2) . . ?
C22 C21 C24 121.1(2) . . ?
C20 C21 C24 120.4(2) . . ?
C21 C22 C23 121.6(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 119.1(2) . . ?
C22 C23 H23 120.5 . . ?
C18 C23 H23 120.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 S2 O5 118.78(11) . . ?
O6 S2 C41 104.81(10) . . ?
O5 S2 C41 111.92(10) . . ?
O6 S2 C42 108.58(10) . . ?
O5 S2 C42 108.46(10) . . ?
C41 S2 C42 103.13(10) . . ?
C39 N2 C25 128.3(2) . . ?
C39 N2 C38 117.7(2) . . ?
C25 N2 C38 113.2(2) . . ?
C26 C25 C30 121.2(2) . . ?
C26 C25 N2 121.5(2) . . ?
C30 C25 N2 117.0(2) . . ?
C25 C26 C27 119.3(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.8(2) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 118.6(2) . . ?
C25 C30 C31 119.45(18) . . ?
C29 C30 C31 122.0(2) . . ?
C41 C31 C30 123.24(19) . . ?
C41 C31 C32 117.52(19) . . ?
C30 C31 C32 119.23(17) . . ?
C37 C32 C33 118.4(2) . . ?
C37 C32 C31 123.8(2) . . ?
C33 C32 C31 117.76(19) . . ?
C34 C33 C32 121.4(2) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.8(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C37 121.7(2) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 118.6(2) . . ?
C36 C37 C38 116.1(2) . . ?
C32 C37 C38 125.3(2) . . ?
N2 C38 C37 115.30(18) . . ?
N2 C38 H38A 108.4 . . ?
C37 C38 H38A 108.4 . . ?
N2 C38 H38B 108.4 . . ?
C37 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
O4 C39 N2 124.7(3) . . ?
O4 C39 C40 117.2(3) . . ?
N2 C39 C40 118.0(2) . . ?
F6' C40 F4' 105.0(13) . . ?
F6 C40 F4 110.9(4) . . ?
F6 C40 F5 102.9(4) . . ?
F4 C40 F5 104.4(4) . . ?
F6' C40 F5' 110.1(14) . . ?
F4' C40 F5' 102.5(10) . . ?
F6' C40 C39 115.3(12) . . ?
F4' C40 C39 120.1(6) . . ?
F6 C40 C39 116.7(3) . . ?
F4 C40 C39 111.4(4) . . ?
F5 C40 C39 109.5(3) . . ?
F5' C40 C39 102.9(5) . . ?
C31 C41 S2 129.86(18) . . ?
C31 C41 H41 115.1 . . ?
S2 C41 H41 115.1 . . ?
C47 C42 C43 120.7(2) . . ?
C47 C42 S2 120.34(16) . . ?
C43 C42 S2 118.97(17) . . ?
C42 C43 C44 119.1(2) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C45 C44 C43 121.3(2) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 118.3(2) . . ?
C44 C45 C48 121.3(3) . . ?
C46 C45 C48 120.4(3) . . ?
C47 C46 C45 121.5(2) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C42 C47 C46 119.2(2) . . ?
C42 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
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 O2 1.4349(15) . ?
S1 O3 1.4352(16) . ?
S1 C17 1.7556(18) . ?
S1 C18 1.7557(19) . ?
N1 C15 1.339(3) . ?
N1 C1 1.445(2) . ?
N1 C14 1.464(3) . ?
O1 C15 1.219(3) . ?
F1 C16 1.318(3) . ?
F2 C16 1.307(3) . ?
F3 C16 1.321(3) . ?
C1 C2 1.383(3) . ?
C1 C6 1.386(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.488(2) . ?
C7 C17 1.339(3) . ?
C7 C8 1.499(2) . ?
C8 C9 1.390(3) . ?
C8 C13 1.396(3) . ?
C9 C10 1.377(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.502(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.525(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(3) . ?
C18 C23 1.391(3) . ?
C19 C20 1.382(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(4) . ?
C21 C24 1.517(3) . ?
C22 C23 1.383(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
S2 O6 1.4345(17) . ?
S2 O5 1.4346(16) . ?
S2 C41 1.754(2) . ?
S2 C42 1.762(2) . ?
N2 C39 1.342(3) . ?
N2 C25 1.439(3) . ?
N2 C38 1.467(3) . ?
O4 C39 1.210(3) . ?
F4 C40 1.297(6) . ?
F5 C40 1.387(5) . ?
F6 C40 1.270(4) . ?
F4' C40 1.241(8) . ?
F5' C40 1.397(9) . ?
F6' C40 1.238(12) . ?
C25 C26 1.380(3) . ?
C25 C30 1.385(3) . ?
C26 C27 1.390(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.490(3) . ?
C31 C41 1.340(3) . ?
C31 C32 1.493(3) . ?
C32 C37 1.401(3) . ?
C32 C33 1.407(3) . ?
C33 C34 1.376(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.399(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.516(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.524(4) . ?
C41 H41 0.9300 . ?
C42 C47 1.380(3) . ?
C42 C43 1.388(3) . ?
C43 C44 1.391(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.380(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.394(4) . ?
C45 C48 1.506(4) . ?
C46 C47 1.380(3) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
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
C15 N1 C1 C2 94.5(3) . . . . ?
C14 N1 C1 C2 -98.1(2) . . . . ?
C15 N1 C1 C6 -91.6(2) . . . . ?
C14 N1 C1 C6 75.9(2) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
N1 C1 C2 C3 173.74(18) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C2 C1 C6 C5 0.8(3) . . . . ?
N1 C1 C6 C5 -173.09(16) . . . . ?
C2 C1 C6 C7 176.40(17) . . . . ?
N1 C1 C6 C7 2.5(2) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C4 C5 C6 C7 -176.26(16) . . . . ?
C1 C6 C7 C17 119.2(2) . . . . ?
C5 C6 C7 C17 -65.3(3) . . . . ?
C1 C6 C7 C8 -64.7(2) . . . . ?
C5 C6 C7 C8 110.70(19) . . . . ?
C17 C7 C8 C9 42.7(2) . . . . ?
C6 C7 C8 C9 -133.66(18) . . . . ?
C17 C7 C8 C13 -137.42(19) . . . . ?
C6 C7 C8 C13 46.2(2) . . . . ?
C13 C8 C9 C10 2.1(3) . . . . ?
C7 C8 C9 C10 -178.0(2) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C11 C12 C13 C8 0.0(3) . . . . ?
C11 C12 C13 C14 179.8(2) . . . . ?
C9 C8 C13 C12 -1.6(3) . . . . ?
C7 C8 C13 C12 178.53(18) . . . . ?
C9 C8 C13 C14 178.58(19) . . . . ?
C7 C8 C13 C14 -1.3(3) . . . . ?
C15 N1 C14 C13 95.6(2) . . . . ?
C1 N1 C14 C13 -73.0(2) . . . . ?
C12 C13 C14 N1 -165.67(18) . . . . ?
C8 C13 C14 N1 14.1(3) . . . . ?
C1 N1 C15 O1 166.4(2) . . . . ?
C14 N1 C15 O1 -0.6(3) . . . . ?
C1 N1 C15 C16 -15.4(3) . . . . ?
C14 N1 C15 C16 177.6(2) . . . . ?
O1 C15 C16 F2 -14.4(3) . . . . ?
N1 C15 C16 F2 167.3(2) . . . . ?
O1 C15 C16 F1 -135.5(3) . . . . ?
N1 C15 C16 F1 46.2(3) . . . . ?
O1 C15 C16 F3 105.6(3) . . . . ?
N1 C15 C16 F3 -72.7(3) . . . . ?
C6 C7 C17 S1 1.7(3) . . . . ?
C8 C7 C17 S1 -174.29(15) . . . . ?
O2 S1 C17 C7 -12.7(2) . . . . ?
O3 S1 C17 C7 117.2(2) . . . . ?
C18 S1 C17 C7 -129.06(19) . . . . ?
O2 S1 C18 C19 5.5(2) . . . . ?
O3 S1 C18 C19 -124.27(18) . . . . ?
C17 S1 C18 C19 123.96(18) . . . . ?
O2 S1 C18 C23 -177.04(16) . . . . ?
O3 S1 C18 C23 53.17(19) . . . . ?
C17 S1 C18 C23 -58.60(18) . . . . ?
C23 C18 C19 C20 -0.2(3) . . . . ?
S1 C18 C19 C20 177.26(18) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C19 C20 C21 C22 -1.1(4) . . . . ?
C19 C20 C21 C24 178.3(2) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C24 C21 C22 C23 -179.3(2) . . . . ?
C21 C22 C23 C18 0.8(4) . . . . ?
C19 C18 C23 C22 -0.8(3) . . . . ?
S1 C18 C23 C22 -178.21(19) . . . . ?
C39 N2 C25 C26 88.4(3) . . . . ?
C38 N2 C25 C26 -101.9(3) . . . . ?
C39 N2 C25 C30 -97.5(3) . . . . ?
C38 N2 C25 C30 72.3(3) . . . . ?
C30 C25 C26 C27 0.3(4) . . . . ?
N2 C25 C26 C27 174.2(2) . . . . ?
C25 C26 C27 C28 -1.3(4) . . . . ?
C26 C27 C28 C29 0.6(4) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C26 C25 C30 C29 1.2(3) . . . . ?
N2 C25 C30 C29 -172.9(2) . . . . ?
C26 C25 C30 C31 -179.2(2) . . . . ?
N2 C25 C30 C31 6.6(3) . . . . ?
C28 C29 C30 C25 -1.9(3) . . . . ?
C28 C29 C30 C31 178.6(2) . . . . ?
C25 C30 C31 C41 116.7(2) . . . . ?
C29 C30 C31 C41 -63.8(3) . . . . ?
C25 C30 C31 C32 -64.7(3) . . . . ?
C29 C30 C31 C32 114.8(2) . . . . ?
C41 C31 C32 C37 -139.9(2) . . . . ?
C30 C31 C32 C37 41.4(3) . . . . ?
C41 C31 C32 C33 39.1(3) . . . . ?
C30 C31 C32 C33 -139.6(2) . . . . ?
C37 C32 C33 C34 0.8(4) . . . . ?
C31 C32 C33 C34 -178.2(2) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C34 C35 C36 C37 0.0(4) . . . . ?
C35 C36 C37 C32 0.2(4) . . . . ?
C35 C36 C37 C38 179.6(3) . . . . ?
C33 C32 C37 C36 -0.6(3) . . . . ?
C31 C32 C37 C36 178.4(2) . . . . ?
C33 C32 C37 C38 -179.9(2) . . . . ?
C31 C32 C37 C38 -0.9(4) . . . . ?
C39 N2 C38 C37 93.4(3) . . . . ?
C25 N2 C38 C37 -77.5(3) . . . . ?
C36 C37 C38 N2 -159.6(2) . . . . ?
C32 C37 C38 N2 19.8(4) . . . . ?
C25 N2 C39 O4 171.2(2) . . . . ?
C38 N2 C39 O4 1.9(4) . . . . ?
C25 N2 C39 C40 -9.4(4) . . . . ?
C38 N2 C39 C40 -178.7(2) . . . . ?
O4 C39 C40 F6' 35.2(18) . . . . ?
N2 C39 C40 F6' -144.3(17) . . . . ?
O4 C39 C40 F4' 162.4(13) . . . . ?
N2 C39 C40 F4' -17.0(13) . . . . ?
O4 C39 C40 F6 -130.1(5) . . . . ?
N2 C39 C40 F6 50.5(6) . . . . ?
O4 C39 C40 F4 -1.3(6) . . . . ?
N2 C39 C40 F4 179.3(5) . . . . ?
O4 C39 C40 F5 113.6(5) . . . . ?
N2 C39 C40 F5 -65.8(5) . . . . ?
O4 C39 C40 F5' -84.7(11) . . . . ?
N2 C39 C40 F5' 95.9(11) . . . . ?
C30 C31 C41 S2 -2.7(3) . . . . ?
C32 C31 C41 S2 178.59(16) . . . . ?
O6 S2 C41 C31 -137.1(2) . . . . ?
O5 S2 C41 C31 -7.1(2) . . . . ?
C42 S2 C41 C31 109.3(2) . . . . ?
O6 S2 C42 C47 136.66(18) . . . . ?
O5 S2 C42 C47 6.3(2) . . . . ?
C41 S2 C42 C47 -112.53(18) . . . . ?
O6 S2 C42 C43 -42.09(19) . . . . ?
O5 S2 C42 C43 -172.45(16) . . . . ?
C41 S2 C42 C43 68.73(18) . . . . ?
C47 C42 C43 C44 1.0(3) . . . . ?
S2 C42 C43 C44 179.70(18) . . . . ?
C42 C43 C44 C45 -1.3(4) . . . . ?
C43 C44 C45 C46 0.6(4) . . . . ?
C43 C44 C45 C48 -178.8(3) . . . . ?
C44 C45 C46 C47 0.5(4) . . . . ?
C48 C45 C46 C47 179.8(3) . . . . ?
C43 C42 C47 C46 0.0(3) . . . . ?
S2 C42 C47 C46 -178.67(19) . . . . ?
C45 C46 C47 C42 -0.8(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352554
