#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:13:10 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292769 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133008.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_7133008
loop_
_publ_author_name
'Nakazono, Yosuke'
'Inoue, Ryota'
'Sumitani, Ryo'
'Mochida, Tomoyuki'
_publ_section_title
;
 Solvent-free transformation of protic ionic liquids into zwitterions.
;
_journal_issue                   44
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5711
_journal_page_last               5714
_journal_paper_doi               10.1039/d4cc01345j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C10 H16 F3 N3 O4 S2'
_chemical_formula_sum            'C10 H16 F3 N3 O4 S2'
_chemical_formula_weight         363.38
_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
_atom_sites_solution_secondary   dual
_audit_update_record
;
2023-10-05 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                93.615(7)
_cell_angle_beta                 92.206(8)
_cell_angle_gamma                94.036(7)
_cell_formula_units_Z            8
_cell_length_a                   9.869(6)
_cell_length_b                   17.149(11)
_cell_length_c                   18.682(12)
_cell_measurement_reflns_used    7916
_cell_measurement_temperature    90.(2)
_cell_measurement_theta_max      28.6110
_cell_measurement_theta_min      2.1995
_cell_volume                     3145(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'Generate Report (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      90.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11577
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         11577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0509
_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)+(0.0624P)²+2.7495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                9132
_reflns_number_total             11577
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01345j2.cif
_cod_data_source_block           3ZW
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133006--7133008.cif.
;
_cod_original_cell_volume        3145.(3)
_cod_database_code               7133008
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.83355(9) 0.05647(5) 0.83183(5) 0.0131(2) Uani d . . . 1 . .
F F1 0.6632(3) -0.17968(13) 0.78966(13) 0.0395(7) Uani d . . . 1 . .
O O1 0.9394(3) 0.06485(14) 0.78040(14) 0.0192(6) Uani d . . . 1 . .
N N1 0.7626(3) 0.40130(16) 0.79953(16) 0.0126(6) Uani d . . . 1 . .
C C1 0.8329(6) 0.6628(3) 0.8265(3) 0.0590(17) Uani d . . . 1 . .
H H1A 0.885532 0.712926 0.823086 0.089 Uiso calc U . R 1 . .
H H1B 0.752191 0.671117 0.854159 0.089 Uiso calc U . R 1 . .
H H1C 0.80486 0.640392 0.77823 0.089 Uiso calc U . R 1 . .
S S2 0.59237(9) -0.03953(5) 0.83283(5) 0.0157(2) Uani d . . . 1 . .
F F2 0.7659(2) -0.13341(13) 0.88852(13) 0.0294(6) Uani d . . . 1 . .
O O2 0.8758(3) 0.03238(14) 0.90160(13) 0.0164(6) Uani d . . . 1 . .
N N2 0.7267(3) 0.27480(16) 0.79334(16) 0.0130(6) Uani d . . . 1 . .
C C2 0.9209(5) 0.6062(2) 0.8643(3) 0.0320(11) Uani d . . . 1 . .
H H2A 1.005245 0.601024 0.837859 0.038 Uiso calc U . R 1 . .
H H2B 0.947337 0.628837 0.913297 0.038 Uiso calc U . R 1 . .
S S3 0.65577(9) 0.31389(5) 0.57844(5) 0.0129(2) Uani d . . . 1 . .
F F3 0.5555(3) -0.17579(14) 0.88788(15) 0.0373(7) Uani d . . . 1 . .
O O3 0.4763(3) -0.05754(16) 0.78460(15) 0.0260(6) Uani d . . . 1 . .
N N3 0.7123(3) 0.00054(17) 0.79181(16) 0.0167(7) Uani d . . . 1 . .
C C3 0.8502(4) 0.5247(2) 0.8695(2) 0.0229(9) Uani d . . . 1 . .
H H3A 0.760184 0.529745 0.890339 0.027 Uiso calc U . R 1 . .
H H3B 0.904982 0.494555 0.901915 0.027 Uiso calc U . R 1 . .
S S4 0.86898(9) 0.21695(5) 0.55708(5) 0.0149(2) Uani d . . . 1 . .
F F4 0.7320(3) 0.09415(13) 0.49015(13) 0.0326(6) Uani d . . . 1 . .
O O4 0.5693(3) -0.00481(14) 0.90354(14) 0.0186(6) Uani d . . . 1 . .
N N4 0.7847(3) 0.66584(16) 0.56676(16) 0.0140(6) Uani d . . . 1 . .
C C4 0.8316(4) 0.4806(2) 0.7956(2) 0.0165(8) Uani d . . . 1 . .
H H4A 0.77726 0.511105 0.763279 0.02 Uiso calc U . R 1 . .
H H4B 0.921776 0.475757 0.774936 0.02 Uiso calc U . R 1 . .
S S5 0.81717(9) 0.58398(5) 0.34233(5) 0.0130(2) Uani d . . . 1 . .
F F5 0.6817(2) 0.11330(13) 0.60072(13) 0.0310(6) Uani d . . . 1 . .
O O5 0.5392(3) 0.32735(14) 0.53300(14) 0.0189(6) Uani d . . . 1 . .
N N5 0.7940(3) 0.53971(17) 0.56048(16) 0.0139(6) Uani d . . . 1 . .
C C5 0.6310(4) 0.3851(2) 0.8193(2) 0.0168(8) Uani d . . . 1 . .
H H5 0.568059 0.422299 0.832744 0.02 Uiso calc U . R 1 . .
F F6 0.8722(3) 0.06632(13) 0.57422(15) 0.0383(7) Uani d . . . 1 . .
S S6 0.57515(9) 0.48741(5) 0.33034(5) 0.0132(2) Uani d . . . 1 . .
O O6 0.6270(3) 0.27633(14) 0.64409(14) 0.0178(6) Uani d . . . 1 . .
N N6 0.7574(3) 0.26851(17) 0.52708(16) 0.0168(7) Uani d . . . 1 . .
C C6 0.6083(4) 0.3056(2) 0.81598(19) 0.0162(8) Uani d . . . 1 . .
H H6 0.526894 0.276851 0.827068 0.019 Uiso calc U . R 1 . .
F F7 0.6512(3) 0.36324(13) 0.25685(12) 0.0338(6) Uani d . . . 1 . .
S S7 0.67200(9) 0.84021(5) 0.10956(5) 0.0133(2) Uani d . . . 1 . .
O O7 0.9164(3) 0.23393(15) 0.63085(14) 0.0211(6) Uani d . . . 1 . .
N N7 0.8083(3) 0.93209(17) 0.35416(17) 0.0171(7) Uani d . . . 1 . .
C C7 0.8189(4) 0.33397(19) 0.78334(18) 0.0129(7) Uani d . . . 1 . .
H H7 0.908455 0.328972 0.767552 0.015 Uiso calc U . R 1 . .
F F8 0.7515(2) 0.38372(12) 0.36201(13) 0.0272(5) Uani d . . . 1 . .
S S8 0.88079(9) 0.73743(5) 0.09723(5) 0.0141(2) Uani d . . . 1 . .
O O8 0.9703(3) 0.20716(15) 0.50411(15) 0.0254(7) Uani d . . . 1 . .
N N8 0.7342(3) 0.81015(17) 0.33511(16) 0.0157(7) Uani d . . . 1 . .
C C8 0.7458(4) 0.1907(2) 0.77773(19) 0.0153(8) Uani d . . . 1 . .
H H8A 0.825281 0.185159 0.747561 0.018 Uiso calc U . R 1 . .
H H8B 0.664534 0.16529 0.750701 0.018 Uiso calc U . R 1 . .
O O9 0.9236(3) 0.59786(14) 0.29264(14) 0.0203(6) Uani d . . . 1 . .
F F9 0.5418(3) 0.33789(13) 0.35142(14) 0.0336(6) Uani d . . . 1 . .
N N9 0.6903(3) 0.53914(16) 0.29631(16) 0.0151(7) Uani d . . . 1 . .
C C9 0.7681(4) 0.15039(19) 0.84754(18) 0.0116(7) Uani d . . . 1 . .
H H9A 0.680777 0.144049 0.87161 0.014 Uiso calc U . R 1 . .
H H9B 0.832664 0.183936 0.880067 0.014 Uiso calc U . R 1 . .
N N10 0.7707(3) 1.18228(17) 0.04044(16) 0.0137(6) Uani d . . . 1 . .
O O10 0.8550(3) 0.54680(14) 0.40686(13) 0.0172(6) Uani d . . . 1 . .
F F10 0.7426(3) 0.61528(14) 0.02958(13) 0.0328(6) Uani d . . . 1 . .
C C10 0.6486(4) -0.1375(2) 0.8503(2) 0.0216(9) Uani d . . . 1 . .
C C11 0.5691(5) 0.8908(3) 0.5929(3) 0.0410(12) Uani d . . . 1 . .
H H11A 0.55313 0.863781 0.545192 0.061 Uiso calc U . R 1 . .
H H11B 0.558214 0.946822 0.589766 0.061 Uiso calc U . R 1 . .
H H11C 0.503505 0.86909 0.625788 0.061 Uiso calc U . R 1 . .
N N11 0.7898(3) 1.05848(17) 0.05400(16) 0.0140(6) Uani d . . . 1 . .
O O11 0.5554(3) 0.50369(14) 0.40599(14) 0.0179(6) Uani d . . . 1 . .
F F11 0.6794(2) 0.64189(12) 0.13737(13) 0.0275(6) Uani d . . . 1 . .
C C12 0.7134(4) 0.8792(2) 0.6209(2) 0.0275(10) Uani d . . . 1 . .
H H12A 0.731349 0.910042 0.667342 0.033 Uiso calc U . R 1 . .
H H12B 0.778976 0.899623 0.586625 0.033 Uiso calc U . R 1 . .
N N12 0.7776(3) 0.79137(18) 0.06424(16) 0.0180(7) Uani d . . . 1 . .
O O12 0.4550(3) 0.47965(15) 0.28285(14) 0.0206(6) Uani d . . . 1 . .
F F12 0.8681(3) 0.58798(13) 0.12054(14) 0.0327(6) Uani d . . . 1 . .
C C13 0.7370(4) 0.7925(2) 0.6315(2) 0.0205(8) Uani d . . . 1 . .
H H13A 0.825818 0.789242 0.657184 0.025 Uiso calc U . R 1 . .
H H13B 0.665186 0.76999 0.661322 0.025 Uiso calc U . R 1 . .
O O13 0.5497(3) 0.84032(14) 0.06474(15) 0.0196(6) Uani d . . . 1 . .
C C14 0.7349(4) 0.7449(2) 0.5593(2) 0.0159(8) Uani d . . . 1 . .
H H14A 0.640817 0.739229 0.538261 0.019 Uiso calc U . R 1 . .
H H14B 0.792625 0.773572 0.526009 0.019 Uiso calc U . R 1 . .
O O14 0.6540(3) 0.81544(14) 0.18138(13) 0.0171(6) Uani d . . . 1 . .
C C15 0.7147(4) 0.5979(2) 0.54785(18) 0.0143(8) Uani d . . . 1 . .
H H15 0.623716 0.591842 0.528634 0.017 Uiso calc U . R 1 . .
O O15 0.9855(3) 0.72356(15) 0.04729(14) 0.0221(6) Uani d . . . 1 . .
C C16 0.9139(4) 0.6507(2) 0.5916(2) 0.0185(8) Uani d . . . 1 . .
H H16 0.98499 0.688422 0.608363 0.022 Uiso calc U . R 1 . .
O O16 0.9239(3) 0.75476(14) 0.17188(14) 0.0178(6) Uani d . . . 1 . .
C C17 0.9194(4) 0.5720(2) 0.5876(2) 0.0197(8) Uani d . . . 1 . .
H H17 0.995283 0.544005 0.600828 0.024 Uiso calc U . R 1 . .
C C18 0.7586(4) 0.4561(2) 0.53900(19) 0.0160(8) Uani d . . . 1 . .
H H18A 0.830825 0.435653 0.509326 0.019 Uiso calc U . R 1 . .
H H18B 0.672622 0.450988 0.509397 0.019 Uiso calc U . R 1 . .
C C19 0.7421(4) 0.40757(19) 0.60401(18) 0.0129(7) Uani d . . . 1 . .
H H19A 0.689695 0.435798 0.640184 0.016 Uiso calc U . R 1 . .
H H19B 0.832807 0.400134 0.626018 0.016 Uiso calc U . R 1 . .
C C20 0.7829(4) 0.1176(2) 0.5559(2) 0.0198(8) Uani d . . . 1 . .
C C21 0.8137(5) 1.2032(2) 0.2676(3) 0.0372(12) Uani d . . . 1 . .
H H21A 0.874012 1.249623 0.260357 0.056 Uiso calc U . R 1 . .
H H21B 0.740205 1.217994 0.298333 0.056 Uiso calc U . R 1 . .
H H21C 0.774956 1.180778 0.221073 0.056 Uiso calc U . R 1 . .
C C24 0.8898(4) 1.0079(2) 0.3501(2) 0.0153(8) Uani d . . . 1 . .
H H24A 0.974813 0.998685 0.325437 0.018 Uiso calc U . R 1 . .
H H24B 0.914732 1.030674 0.399257 0.018 Uiso calc U . R 1 . .
C C23 0.8099(4) 1.0652(2) 0.3096(2) 0.0190(8) Uani d . . . 1 . .
H H23A 0.726183 1.075434 0.335055 0.023 Uiso calc U . R 1 . .
H H23B 0.782771 1.041704 0.260972 0.023 Uiso calc U . R 1 . .
C C22 0.8944(4) 1.1427(2) 0.3033(2) 0.0258(9) Uani d . . . 1 . .
H H22A 0.927179 1.164 0.351896 0.031 Uiso calc U . R 1 . .
H H22B 0.974997 1.132672 0.27508 0.031 Uiso calc U . R 1 . .
C C25 0.6917(4) 0.9211(2) 0.3921(2) 0.0296(11) Uani d . . . 1 . .
H H25 0.65149 0.959961 0.421136 0.036 Uiso calc U . R 1 . .
C C26 0.6453(4) 0.8450(2) 0.3805(2) 0.0263(10) Uani d . . . 1 . .
H H26 0.566791 0.82038 0.399738 0.032 Uiso calc U . R 1 . .
C C29 0.7618(4) 0.67669(19) 0.37209(19) 0.0135(8) Uani d . . . 1 . .
H H29A 0.680469 0.668435 0.40083 0.016 Uiso calc U . R 1 . .
H H29B 0.834278 0.705264 0.403627 0.016 Uiso calc U . R 1 . .
C C28 0.7274(4) 0.72666(19) 0.31007(19) 0.0150(8) Uani d . . . 1 . .
H H28A 0.792327 0.718866 0.271614 0.018 Uiso calc U . R 1 . .
H H28B 0.634825 0.710164 0.289928 0.018 Uiso calc U . R 1 . .
C C27 0.8317(4) 0.86377(19) 0.32009(19) 0.0134(7) Uani d . . . 1 . .
H H27 0.905435 0.854885 0.290143 0.016 Uiso calc U . R 1 . .
C C30 0.6344(4) 0.3874(2) 0.3249(2) 0.0186(8) Uani d . . . 1 . .
C C31 0.5767(6) 1.4431(3) 0.1010(3) 0.0598(16) Uani d . . . 1 . .
H H31A 0.543809 1.487278 0.076366 0.09 Uiso calc U . R 1 . .
H H31B 0.650442 1.462079 0.135787 0.09 Uiso calc U . R 1 . .
H H31C 0.502085 1.417677 0.126192 0.09 Uiso calc U . R 1 . .
C C32 0.6272(7) 1.3867(3) 0.0486(3) 0.0566(17) Uani d . . . 1 . .
H H32A 0.697943 1.414154 0.021351 0.068 Uiso calc U . R 1 . .
H H32B 0.551453 1.367807 0.014181 0.068 Uiso calc U . R 1 . .
C C33 0.6889(5) 1.3134(2) 0.0810(2) 0.0302(11) Uani d . . . 1 . .
H H33A 0.77461 1.329836 0.108924 0.036 Uiso calc U . R 1 . .
H H33B 0.624152 1.288655 0.113486 0.036 Uiso calc U . R 1 . .
C C34 0.7159(4) 1.2557(2) 0.0190(2) 0.0195(8) Uani d . . . 1 . .
H H34A 0.62989 1.242507 -0.009521 0.023 Uiso calc U . R 1 . .
H H34B 0.781053 1.281763 -0.012462 0.023 Uiso calc U . R 1 . .
C C35 0.9007(4) 1.1748(2) 0.0695(2) 0.0199(8) Uani d . . . 1 . .
H H35 0.968537 1.21612 0.081538 0.024 Uiso calc U . R 1 . .
C C36 0.7064(4) 1.11064(19) 0.03146(18) 0.0134(7) Uani d . . . 1 . .
H H36 0.616186 1.098938 0.012211 0.016 Uiso calc U . R 1 . .
C C37 0.9122(4) 1.0980(2) 0.0775(2) 0.0177(8) Uani d . . . 1 . .
H H37 0.990151 1.07516 0.095935 0.021 Uiso calc U . R 1 . .
C C38 0.7610(4) 0.9724(2) 0.0463(2) 0.0169(8) Uani d . . . 1 . .
H H38A 0.835774 0.948307 0.021183 0.02 Uiso calc U . R 1 . .
H H38B 0.675965 0.95956 0.01672 0.02 Uiso calc U . R 1 . .
C C39 0.7464(4) 0.9383(2) 0.11913(19) 0.0136(7) Uani d . . . 1 . .
H H39A 0.688812 0.971051 0.149021 0.016 Uiso calc U . R 1 . .
H H39B 0.837074 0.939107 0.143884 0.016 Uiso calc U . R 1 . .
C C40 0.7867(4) 0.6405(2) 0.0961(2) 0.0203(8) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 S1 O1 . . 116.09(16) ?
O2 S1 N3 . . 114.14(16) ?
O1 S1 N3 . . 106.23(17) ?
O2 S1 C9 . . 106.03(16) ?
O1 S1 C9 . . 107.43(16) ?
N3 S1 C9 . . 106.36(17) ?
C7 N1 C5 . . 109.3(3) ?
C7 N1 C4 . . 124.9(3) ?
C5 N1 C4 . . 125.8(3) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
O3 S2 O4 . . 117.59(17) ?
O3 S2 N3 . . 109.78(17) ?
O4 S2 N3 . . 116.21(16) ?
O3 S2 C10 . . 102.85(18) ?
O4 S2 C10 . . 103.88(17) ?
N3 S2 C10 . . 104.48(17) ?
C7 N2 C6 . . 108.8(3) ?
C7 N2 C8 . . 125.2(3) ?
C6 N2 C8 . . 125.8(3) ?
C3 C2 C1 . . 113.6(4) ?
C3 C2 H2A . . 108.8 ?
C1 C2 H2A . . 108.8 ?
C3 C2 H2B . . 108.8 ?
C1 C2 H2B . . 108.8 ?
H2A C2 H2B . . 107.7 ?
O5 S3 O6 . . 116.03(16) ?
O5 S3 N6 . . 105.78(16) ?
O6 S3 N6 . . 114.33(16) ?
O5 S3 C19 . . 107.34(16) ?
O6 S3 C19 . . 107.01(16) ?
N6 S3 C19 . . 105.71(17) ?
S2 N3 S1 . . 123.0(2) ?
C2 C3 C4 . . 111.0(3) ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3B . . 109.4 ?
C4 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
O7 S4 O8 . . 117.50(18) ?
O7 S4 N6 . . 117.20(16) ?
O8 S4 N6 . . 109.08(17) ?
O7 S4 C20 . . 104.28(17) ?
O8 S4 C20 . . 102.31(17) ?
N6 S4 C20 . . 104.29(18) ?
C15 N4 C16 . . 108.7(3) ?
C15 N4 C14 . . 125.7(3) ?
C16 N4 C14 . . 125.6(3) ?
N1 C4 C3 . . 111.9(3) ?
N1 C4 H4A . . 109.2 ?
C3 C4 H4A . . 109.2 ?
N1 C4 H4B . . 109.2 ?
C3 C4 H4B . . 109.2 ?
H4A C4 H4B . . 107.9 ?
O9 S5 O10 . . 116.37(16) ?
O9 S5 N9 . . 106.57(17) ?
O10 S5 N9 . . 114.17(16) ?
O9 S5 C29 . . 107.57(16) ?
O10 S5 C29 . . 105.63(16) ?
N9 S5 C29 . . 105.87(17) ?
C15 N5 C17 . . 108.6(3) ?
C15 N5 C18 . . 124.8(3) ?
C17 N5 C18 . . 126.1(3) ?
C6 C5 N1 . . 106.9(3) ?
C6 C5 H5 . . 126.5 ?
N1 C5 H5 . . 126.5 ?
O12 S6 O11 . . 117.12(16) ?
O12 S6 N9 . . 109.61(16) ?
O11 S6 N9 . . 116.57(16) ?
O12 S6 C30 . . 102.82(17) ?
O11 S6 C30 . . 104.08(16) ?
N9 S6 C30 . . 104.67(17) ?
S4 N6 S3 . . 122.7(2) ?
C5 C6 N2 . . 107.0(3) ?
C5 C6 H6 . . 126.5 ?
N2 C6 H6 . . 126.5 ?
O13 S7 O14 . . 115.94(16) ?
O13 S7 N12 . . 106.76(17) ?
O14 S7 N12 . . 114.16(16) ?
O13 S7 C39 . . 107.41(16) ?
O14 S7 C39 . . 106.59(16) ?
N12 S7 C39 . . 105.29(17) ?
C27 N7 C25 . . 108.2(3) ?
C27 N7 C24 . . 126.3(3) ?
C25 N7 C24 . . 125.4(3) ?
N1 C7 N2 . . 108.0(3) ?
N1 C7 H7 . . 126.0 ?
N2 C7 H7 . . 126.0 ?
O15 S8 O16 . . 117.05(17) ?
O15 S8 N12 . . 109.48(17) ?
O16 S8 N12 . . 117.12(16) ?
O15 S8 C40 . . 102.40(16) ?
O16 S8 C40 . . 104.10(17) ?
N12 S8 C40 . . 104.59(18) ?
C27 N8 C26 . . 108.8(3) ?
C27 N8 C28 . . 125.1(3) ?
C26 N8 C28 . . 126.0(3) ?
N2 C8 C9 . . 110.4(3) ?
N2 C8 H8A . . 109.6 ?
C9 C8 H8A . . 109.6 ?
N2 C8 H8B . . 109.6 ?
C9 C8 H8B . . 109.6 ?
H8A C8 H8B . . 108.1 ?
S6 N9 S5 . . 123.4(2) ?
C8 C9 S1 . . 111.9(2) ?
C8 C9 H9A . . 109.2 ?
S1 C9 H9A . . 109.2 ?
C8 C9 H9B . . 109.2 ?
S1 C9 H9B . . 109.2 ?
H9A C9 H9B . . 107.9 ?
C36 N10 C35 . . 108.1(3) ?
C36 N10 C34 . . 125.8(3) ?
C35 N10 C34 . . 126.0(3) ?
F1 C10 F2 . . 108.2(3) ?
F1 C10 F3 . . 108.1(3) ?
F2 C10 F3 . . 107.3(3) ?
F1 C10 S2 . . 111.3(3) ?
F2 C10 S2 . . 112.4(3) ?
F3 C10 S2 . . 109.5(3) ?
C12 C11 H11A . . 109.5 ?
C12 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C12 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C36 N11 C37 . . 108.4(3) ?
C36 N11 C38 . . 125.0(3) ?
C37 N11 C38 . . 126.2(3) ?
C11 C12 C13 . . 112.9(4) ?
C11 C12 H12A . . 109.0 ?
C13 C12 H12A . . 109.0 ?
C11 C12 H12B . . 109.0 ?
C13 C12 H12B . . 109.0 ?
H12A C12 H12B . . 107.8 ?
S8 N12 S7 . . 124.7(2) ?
C14 C13 C12 . . 111.1(3) ?
C14 C13 H13A . . 109.4 ?
C12 C13 H13A . . 109.4 ?
C14 C13 H13B . . 109.4 ?
C12 C13 H13B . . 109.4 ?
H13A C13 H13B . . 108.0 ?
N4 C14 C13 . . 112.0(3) ?
N4 C14 H14A . . 109.2 ?
C13 C14 H14A . . 109.2 ?
N4 C14 H14B . . 109.2 ?
C13 C14 H14B . . 109.2 ?
H14A C14 H14B . . 107.9 ?
N4 C15 N5 . . 108.5(3) ?
N4 C15 H15 . . 125.7 ?
N5 C15 H15 . . 125.7 ?
C17 C16 N4 . . 107.0(3) ?
C17 C16 H16 . . 126.5 ?
N4 C16 H16 . . 126.5 ?
C16 C17 N5 . . 107.2(3) ?
C16 C17 H17 . . 126.4 ?
N5 C17 H17 . . 126.4 ?
N5 C18 C19 . . 111.6(3) ?
N5 C18 H18A . . 109.3 ?
C19 C18 H18A . . 109.3 ?
N5 C18 H18B . . 109.3 ?
C19 C18 H18B . . 109.3 ?
H18A C18 H18B . . 108.0 ?
C18 C19 S3 . . 110.6(2) ?
C18 C19 H19A . . 109.5 ?
S3 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
S3 C19 H19B . . 109.5 ?
H19A C19 H19B . . 108.1 ?
F5 C20 F4 . . 107.9(3) ?
F5 C20 F6 . . 108.1(3) ?
F4 C20 F6 . . 107.1(3) ?
F5 C20 S4 . . 112.7(3) ?
F4 C20 S4 . . 111.0(3) ?
F6 C20 S4 . . 109.9(3) ?
C22 C21 H21A . . 109.5 ?
C22 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C22 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
N7 C24 C23 . . 110.8(3) ?
N7 C24 H24A . . 109.5 ?
C23 C24 H24A . . 109.5 ?
N7 C24 H24B . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 108.1 ?
C24 C23 C22 . . 111.2(3) ?
C24 C23 H23A . . 109.4 ?
C22 C23 H23A . . 109.4 ?
C24 C23 H23B . . 109.4 ?
C22 C23 H23B . . 109.4 ?
H23A C23 H23B . . 108.0 ?
C21 C22 C23 . . 112.3(4) ?
C21 C22 H22A . . 109.1 ?
C23 C22 H22A . . 109.1 ?
C21 C22 H22B . . 109.1 ?
C23 C22 H22B . . 109.1 ?
H22A C22 H22B . . 107.9 ?
C26 C25 N7 . . 107.6(3) ?
C26 C25 H25 . . 126.2 ?
N7 C25 H25 . . 126.2 ?
C25 C26 N8 . . 106.7(3) ?
C25 C26 H26 . . 126.6 ?
N8 C26 H26 . . 126.6 ?
C28 C29 S5 . . 112.6(2) ?
C28 C29 H29A . . 109.1 ?
S5 C29 H29A . . 109.1 ?
C28 C29 H29B . . 109.1 ?
S5 C29 H29B . . 109.1 ?
H29A C29 H29B . . 107.8 ?
N8 C28 C29 . . 110.3(3) ?
N8 C28 H28A . . 109.6 ?
C29 C28 H28A . . 109.6 ?
N8 C28 H28B . . 109.6 ?
C29 C28 H28B . . 109.6 ?
H28A C28 H28B . . 108.1 ?
N8 C27 N7 . . 108.7(3) ?
N8 C27 H27 . . 125.7 ?
N7 C27 H27 . . 125.7 ?
F7 C30 F8 . . 108.6(3) ?
F7 C30 F9 . . 108.1(3) ?
F8 C30 F9 . . 108.1(3) ?
F7 C30 S6 . . 110.5(3) ?
F8 C30 S6 . . 111.9(3) ?
F9 C30 S6 . . 109.6(3) ?
C32 C31 H31A . . 109.5 ?
C32 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C32 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C31 C32 C33 . . 115.2(5) ?
C31 C32 H32A . . 108.5 ?
C33 C32 H32A . . 108.5 ?
C31 C32 H32B . . 108.5 ?
C33 C32 H32B . . 108.5 ?
H32A C32 H32B . . 107.5 ?
C34 C33 C32 . . 107.9(4) ?
C34 C33 H33A . . 110.1 ?
C32 C33 H33A . . 110.1 ?
C34 C33 H33B . . 110.1 ?
C32 C33 H33B . . 110.1 ?
H33A C33 H33B . . 108.4 ?
N10 C34 C33 . . 114.8(3) ?
N10 C34 H34A . . 108.6 ?
C33 C34 H34A . . 108.6 ?
N10 C34 H34B . . 108.6 ?
C33 C34 H34B . . 108.6 ?
H34A C34 H34B . . 107.5 ?
C37 C35 N10 . . 107.2(3) ?
C37 C35 H35 . . 126.4 ?
N10 C35 H35 . . 126.4 ?
N11 C36 N10 . . 108.8(3) ?
N11 C36 H36 . . 125.6 ?
N10 C36 H36 . . 125.6 ?
C35 C37 N11 . . 107.5(3) ?
C35 C37 H37 . . 126.2 ?
N11 C37 H37 . . 126.2 ?
N11 C38 C39 . . 111.2(3) ?
N11 C38 H38A . . 109.4 ?
C39 C38 H38A . . 109.4 ?
N11 C38 H38B . . 109.4 ?
C39 C38 H38B . . 109.4 ?
H38A C38 H38B . . 108.0 ?
C38 C39 S7 . . 111.0(2) ?
C38 C39 H39A . . 109.4 ?
S7 C39 H39A . . 109.4 ?
C38 C39 H39B . . 109.4 ?
S7 C39 H39B . . 109.4 ?
H39A C39 H39B . . 108.0 ?
F11 C40 F10 . . 108.1(3) ?
F11 C40 F12 . . 108.0(3) ?
F10 C40 F12 . . 107.6(3) ?
F11 C40 S8 . . 111.8(2) ?
F10 C40 S8 . . 111.3(3) ?
F12 C40 S8 . . 109.9(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O2 . 1.447(3) ?
S1 O1 . 1.452(3) ?
S1 N3 . 1.610(3) ?
S1 C9 . 1.788(3) ?
F1 C10 . 1.324(4) ?
N1 C7 . 1.339(4) ?
N1 C5 . 1.379(5) ?
N1 C4 . 1.485(4) ?
C1 C2 . 1.533(7) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
S2 O3 . 1.433(3) ?
S2 O4 . 1.447(3) ?
S2 N3 . 1.575(3) ?
S2 C10 . 1.850(4) ?
F2 C10 . 1.332(5) ?
N2 C7 . 1.341(4) ?
N2 C6 . 1.386(4) ?
N2 C8 . 1.479(4) ?
C2 C3 . 1.527(5) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
S3 O5 . 1.443(3) ?
S3 O6 . 1.449(3) ?
S3 N6 . 1.619(3) ?
S3 C19 . 1.793(4) ?
F3 C10 . 1.339(4) ?
C3 C4 . 1.531(5) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
S4 O7 . 1.443(3) ?
S4 O8 . 1.444(3) ?
S4 N6 . 1.568(3) ?
S4 C20 . 1.848(4) ?
F4 C20 . 1.335(5) ?
N4 C15 . 1.332(5) ?
N4 C16 . 1.388(5) ?
N4 C14 . 1.487(4) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
S5 O9 . 1.445(3) ?
S5 O10 . 1.447(3) ?
S5 N9 . 1.611(3) ?
S5 C29 . 1.780(3) ?
F5 C20 . 1.330(4) ?
N5 C15 . 1.338(4) ?
N5 C17 . 1.384(5) ?
N5 C18 . 1.478(4) ?
C5 C6 . 1.363(5) ?
C5 H5 . 0.95 ?
F6 C20 . 1.339(4) ?
S6 O12 . 1.446(3) ?
S6 O11 . 1.447(3) ?
S6 N9 . 1.571(3) ?
S6 C30 . 1.849(4) ?
C6 H6 . 0.95 ?
F7 C30 . 1.331(4) ?
S7 O13 . 1.442(3) ?
S7 O14 . 1.446(3) ?
S7 N12 . 1.614(3) ?
S7 C39 . 1.783(4) ?
N7 C27 . 1.337(4) ?
N7 C25 . 1.383(5) ?
N7 C24 . 1.487(4) ?
C7 H7 . 0.95 ?
F8 C30 . 1.332(5) ?
S8 O15 . 1.441(3) ?
S8 O16 . 1.449(3) ?
S8 N12 . 1.558(3) ?
S8 C40 . 1.844(4) ?
N8 C27 . 1.333(4) ?
N8 C26 . 1.384(5) ?
N8 C28 . 1.474(4) ?
C8 C9 . 1.530(5) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
F9 C30 . 1.334(4) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
N10 C36 . 1.341(5) ?
N10 C35 . 1.391(5) ?
N10 C34 . 1.477(4) ?
F10 C40 . 1.337(5) ?
C11 C12 . 1.528(6) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
N11 C36 . 1.334(4) ?
N11 C37 . 1.385(5) ?
N11 C38 . 1.481(4) ?
F11 C40 . 1.334(4) ?
C12 C13 . 1.545(5) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
F12 C40 . 1.338(4) ?
C13 C14 . 1.530(5) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 H15 . 0.95 ?
C16 C17 . 1.352(5) ?
C16 H16 . 0.95 ?
C17 H17 . 0.95 ?
C18 C19 . 1.522(5) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C21 C22 . 1.523(6) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C24 C23 . 1.523(5) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C23 C22 . 1.531(5) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C25 C26 . 1.354(6) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C29 C28 . 1.526(5) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C27 H27 . 0.95 ?
C31 C32 . 1.458(7) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 C33 . 1.579(7) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 C34 . 1.519(5) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 C37 . 1.347(5) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
C38 C39 . 1.522(5) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 S2 N3 S1 . . . . 156.4(2) ?
O4 S2 N3 S1 . . . . 19.9(3) ?
C10 S2 N3 S1 . . . . -93.9(2) ?
O2 S1 N3 S2 . . . . 36.3(3) ?
O1 S1 N3 S2 . . . . 165.5(2) ?
C9 S1 N3 S2 . . . . -80.2(2) ?
C1 C2 C3 C4 . . . . 69.5(5) ?
C7 N1 C4 C3 . . . . -115.8(4) ?
C5 N1 C4 C3 . . . . 65.1(5) ?
C2 C3 C4 N1 . . . . -179.9(3) ?
C7 N1 C5 C6 . . . . 0.9(4) ?
C4 N1 C5 C6 . . . . -179.8(3) ?
O7 S4 N6 S3 . . . . -23.8(3) ?
O8 S4 N6 S3 . . . . -160.4(2) ?
C20 S4 N6 S3 . . . . 90.8(2) ?
O5 S3 N6 S4 . . . . -157.8(2) ?
O6 S3 N6 S4 . . . . -28.9(3) ?
C19 S3 N6 S4 . . . . 88.6(2) ?
N1 C5 C6 N2 . . . . -0.6(4) ?
C7 N2 C6 C5 . . . . 0.1(4) ?
C8 N2 C6 C5 . . . . -175.9(3) ?
C5 N1 C7 N2 . . . . -0.9(4) ?
C4 N1 C7 N2 . . . . 179.9(3) ?
C6 N2 C7 N1 . . . . 0.5(4) ?
C8 N2 C7 N1 . . . . 176.5(3) ?
C7 N2 C8 C9 . . . . 106.2(4) ?
C6 N2 C8 C9 . . . . -78.4(4) ?
O12 S6 N9 S5 . . . . 159.0(2) ?
O11 S6 N9 S5 . . . . 23.0(3) ?
C30 S6 N9 S5 . . . . -91.3(2) ?
O9 S5 N9 S6 . . . . 157.8(2) ?
O10 S5 N9 S6 . . . . 27.9(3) ?
C29 S5 N9 S6 . . . . -87.9(2) ?
N2 C8 C9 S1 . . . . -165.3(2) ?
O2 S1 C9 C8 . . . . 168.6(2) ?
O1 S1 C9 C8 . . . . 43.8(3) ?
N3 S1 C9 C8 . . . . -69.6(3) ?
O3 S2 C10 F1 . . . . 51.7(3) ?
O4 S2 C10 F1 . . . . 174.8(3) ?
N3 S2 C10 F1 . . . . -63.0(3) ?
O3 S2 C10 F2 . . . . 173.1(3) ?
O4 S2 C10 F2 . . . . -63.8(3) ?
N3 S2 C10 F2 . . . . 58.5(3) ?
O3 S2 C10 F3 . . . . -67.8(3) ?
O4 S2 C10 F3 . . . . 55.3(3) ?
N3 S2 C10 F3 . . . . 177.6(3) ?
O15 S8 N12 S7 . . . . -161.8(2) ?
O16 S8 N12 S7 . . . . -25.5(3) ?
C40 S8 N12 S7 . . . . 89.1(3) ?
O13 S7 N12 S8 . . . . -144.7(2) ?
O14 S7 N12 S8 . . . . -15.2(3) ?
C39 S7 N12 S8 . . . . 101.3(3) ?
C11 C12 C13 C14 . . . . 68.6(5) ?
C15 N4 C14 C13 . . . . 121.4(4) ?
C16 N4 C14 C13 . . . . -61.6(4) ?
C12 C13 C14 N4 . . . . 168.4(3) ?
C16 N4 C15 N5 . . . . 0.7(4) ?
C14 N4 C15 N5 . . . . 178.1(3) ?
C17 N5 C15 N4 . . . . -0.7(4) ?
C18 N5 C15 N4 . . . . -172.7(3) ?
C15 N4 C16 C17 . . . . -0.3(4) ?
C14 N4 C16 C17 . . . . -177.8(3) ?
N4 C16 C17 N5 . . . . -0.1(4) ?
C15 N5 C17 C16 . . . . 0.5(4) ?
C18 N5 C17 C16 . . . . 172.4(3) ?
C15 N5 C18 C19 . . . . -114.7(4) ?
C17 N5 C18 C19 . . . . 74.7(4) ?
N5 C18 C19 S3 . . . . 164.3(2) ?
O5 S3 C19 C18 . . . . -46.7(3) ?
O6 S3 C19 C18 . . . . -171.9(2) ?
N6 S3 C19 C18 . . . . 65.8(3) ?
O7 S4 C20 F5 . . . . 58.3(3) ?
O8 S4 C20 F5 . . . . -178.8(3) ?
N6 S4 C20 F5 . . . . -65.1(3) ?
O7 S4 C20 F4 . . . . 179.4(2) ?
O8 S4 C20 F4 . . . . -57.7(3) ?
N6 S4 C20 F4 . . . . 56.0(3) ?
O7 S4 C20 F6 . . . . -62.3(3) ?
O8 S4 C20 F6 . . . . 60.6(3) ?
N6 S4 C20 F6 . . . . 174.3(3) ?
C27 N7 C24 C23 . . . . 110.4(4) ?
C25 N7 C24 C23 . . . . -67.1(5) ?
N7 C24 C23 C22 . . . . -178.4(3) ?
C24 C23 C22 C21 . . . . -176.0(3) ?
C27 N7 C25 C26 . . . . 0.1(5) ?
C24 N7 C25 C26 . . . . 178.0(4) ?
N7 C25 C26 N8 . . . . -0.2(5) ?
C27 N8 C26 C25 . . . . 0.2(5) ?
C28 N8 C26 C25 . . . . 177.3(4) ?
O9 S5 C29 C28 . . . . 50.9(3) ?
O10 S5 C29 C28 . . . . 175.9(3) ?
N9 S5 C29 C28 . . . . -62.7(3) ?
C27 N8 C28 C29 . . . . 107.4(4) ?
C26 N8 C28 C29 . . . . -69.3(5) ?
S5 C29 C28 N8 . . . . -158.1(2) ?
C26 N8 C27 N7 . . . . -0.1(4) ?
C28 N8 C27 N7 . . . . -177.3(3) ?
C25 N7 C27 N8 . . . . 0.0(4) ?
C24 N7 C27 N8 . . . . -177.8(3) ?
O12 S6 C30 F7 . . . . 54.7(3) ?
O11 S6 C30 F7 . . . . 177.3(3) ?
N9 S6 C30 F7 . . . . -59.8(3) ?
O12 S6 C30 F8 . . . . 175.8(2) ?
O11 S6 C30 F8 . . . . -61.6(3) ?
N9 S6 C30 F8 . . . . 61.3(3) ?
O12 S6 C30 F9 . . . . -64.3(3) ?
O11 S6 C30 F9 . . . . 58.3(3) ?
N9 S6 C30 F9 . . . . -178.9(3) ?
C31 C32 C33 C34 . . . . 171.5(5) ?
C36 N10 C34 C33 . . . . 113.3(4) ?
C35 N10 C34 C33 . . . . -70.7(5) ?
C32 C33 C34 N10 . . . . -178.4(4) ?
C36 N10 C35 C37 . . . . 0.1(4) ?
C34 N10 C35 C37 . . . . -176.5(3) ?
C37 N11 C36 N10 . . . . -0.6(4) ?
C38 N11 C36 N10 . . . . -173.6(3) ?
C35 N10 C36 N11 . . . . 0.3(4) ?
C34 N10 C36 N11 . . . . 177.0(3) ?
N10 C35 C37 N11 . . . . -0.4(4) ?
C36 N11 C37 C35 . . . . 0.7(4) ?
C38 N11 C37 C35 . . . . 173.6(3) ?
C36 N11 C38 C39 . . . . -114.0(4) ?
C37 N11 C38 C39 . . . . 74.2(4) ?
N11 C38 C39 S7 . . . . 165.8(2) ?
O13 S7 C39 C38 . . . . -51.2(3) ?
O14 S7 C39 C38 . . . . -176.1(2) ?
N12 S7 C39 C38 . . . . 62.3(3) ?
O15 S8 C40 F11 . . . . -177.1(3) ?
O16 S8 C40 F11 . . . . 60.5(3) ?
N12 S8 C40 F11 . . . . -62.9(3) ?
O15 S8 C40 F10 . . . . -56.1(3) ?
O16 S8 C40 F10 . . . . -178.5(2) ?
N12 S8 C40 F10 . . . . 58.1(3) ?
O15 S8 C40 F12 . . . . 63.0(3) ?
O16 S8 C40 F12 . . . . -59.4(3) ?
N12 S8 C40 F12 . . . . 177.2(2) ?
