#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/17/7151795.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_7151795
loop_
_publ_author_name
'Vicente, José'
'Chicote, María Teresa'
'Martínez-Martínez, Antonio Jesús'
'Bautista, Delia'
'Jones, Peter G.'
_publ_section_title
;
 Synthesis of a family of 3-alkyl- or 3-aryl-substituted
 1,2-dihydroquinazolinium salts and their isomerization to
 4-iminium-1,2,3,4-tetrahydroquinolines.
;
_journal_issue                   7
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2279
_journal_page_last               2285
_journal_paper_doi               10.1039/c0ob00982b
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C75 H79 Cl8 F9 N6 O9 S3'
_chemical_formula_weight         1759.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.267(13)
_cell_angle_beta                 106.724(13)
_cell_angle_gamma                101.091(14)
_cell_formula_units_Z            2
_cell_length_a                   13.531(2)
_cell_length_b                   17.185(2)
_cell_length_c                   19.511(2)
_cell_measurement_reflns_used    20148
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6340
_cell_measurement_theta_min      3.5461
_cell_volume                     3921.8(11)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83238
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         75.82
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    4.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment
'NH free with SADI, rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         16034
_refine_ls_number_restraints     931
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1190P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                10409
_reflns_number_total             16034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ob00982b.txt
_cod_data_source_block           aiff
_cod_original_cell_volume        3921.8(8)
_cod_database_code               7151795
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.1373(2) 0.19445(17) 0.05662(14) 0.0268(6) Uani 1 1 d DU . .
H02 H 0.126(3) 0.1419(19) 0.048(2) 0.039(11) Uiso 1 1 d D . .
N1 N 0.2786(2) 0.28718(15) 0.04242(13) 0.0228(5) Uani 1 1 d U . .
C1 C 0.2058(2) 0.31159(19) 0.00047(16) 0.0238(6) Uani 1 1 d U . .
C2 C 0.0988(3) 0.2965(2) 0.00361(16) 0.0257(6) Uani 1 1 d U . .
C3 C 0.0618(3) 0.2286(2) 0.02544(16) 0.0273(7) Uani 1 1 d U . .
C4 C -0.0490(3) 0.1968(2) 0.01048(19) 0.0345(8) Uani 1 1 d U . .
H4 H -0.0758 0.1472 0.0196 0.041 Uiso 1 1 calc R . .
C5 C -0.1185(3) 0.2381(3) -0.0175(2) 0.0399(8) Uani 1 1 d U . .
H5 H -0.1932 0.2177 -0.0258 0.048 Uiso 1 1 calc R . .
C6 C -0.0814(3) 0.3098(2) -0.0341(2) 0.0375(8) Uani 1 1 d U . .
H6 H -0.1298 0.3392 -0.0512 0.045 Uiso 1 1 calc R . .
C7 C 0.0255(3) 0.3369(2) -0.02524(18) 0.0320(7) Uani 1 1 d U . .
H7 H 0.0501 0.3834 -0.0388 0.038 Uiso 1 1 calc R . .
C8 C 0.2483(3) 0.24749(19) 0.09441(16) 0.0237(6) Uani 1 1 d U . .
H8 H 0.2941 0.2093 0.1022 0.028 Uiso 1 1 calc R . .
C9 C 0.2274(3) 0.3472(2) -0.05635(17) 0.0283(7) Uani 1 1 d U . .
H9A H 0.2284 0.4075 -0.0395 0.042 Uiso 1 1 calc R . .
H9B H 0.1701 0.3136 -0.1079 0.042 Uiso 1 1 calc R . .
H9C H 0.2978 0.3439 -0.0589 0.042 Uiso 1 1 calc R . .
C11 C 0.3889(3) 0.2929(2) 0.03955(17) 0.0246(6) Uani 1 1 d U . .
H11 H 0.4094 0.3399 0.0216 0.029 Uiso 1 1 calc R . .
C12 C 0.4753(3) 0.3159(2) 0.11975(18) 0.0292(7) Uani 1 1 d U . .
H12A H 0.4766 0.3707 0.1573 0.035 Uiso 1 1 calc R . .
H12B H 0.4581 0.2701 0.1390 0.035 Uiso 1 1 calc R . .
C13 C 0.5857(3) 0.3248(2) 0.1122(2) 0.0357(8) Uani 1 1 d U . .
H13A H 0.6035 0.3720 0.0947 0.043 Uiso 1 1 calc R . .
H13B H 0.6423 0.3398 0.1637 0.043 Uiso 1 1 calc R . .
C14 C 0.5854(3) 0.2418(3) 0.0547(2) 0.0394(8) Uani 1 1 d U . .
H14A H 0.5730 0.1955 0.0742 0.047 Uiso 1 1 calc R . .
H14B H 0.6571 0.2495 0.0497 0.047 Uiso 1 1 calc R . .
C15 C 0.4966(3) 0.2152(2) -0.0252(2) 0.0369(8) Uani 1 1 d U . .
H15A H 0.5141 0.2581 -0.0475 0.044 Uiso 1 1 calc R . .
H15B H 0.4946 0.1587 -0.0606 0.044 Uiso 1 1 calc R . .
C16 C 0.3857(3) 0.2089(2) -0.01983(18) 0.0285(7) Uani 1 1 d U . .
H16A H 0.3635 0.1608 -0.0043 0.034 Uiso 1 1 calc R . .
H16B H 0.3314 0.1967 -0.0714 0.034 Uiso 1 1 calc R . .
N1' N 0.1814(2) 0.29107(16) 0.72121(13) 0.0225(5) Uani 1 1 d U . .
N2' N 0.2413(2) 0.43200(17) 0.82172(14) 0.0268(6) Uani 1 1 d DU . .
H02' H 0.294(3) 0.465(2) 0.8629(19) 0.040(11) Uiso 1 1 d D . .
C1' C 0.0795(3) 0.2858(2) 0.71070(17) 0.0255(6) Uani 1 1 d U . .
C2' C 0.0532(3) 0.3621(2) 0.74758(18) 0.0304(7) Uani 1 1 d U . .
C3' C 0.1385(3) 0.4328(2) 0.80937(18) 0.0310(7) Uani 1 1 d U . .
C4' C 0.1136(4) 0.4995(3) 0.8590(2) 0.0433(9) Uani 1 1 d U . .
H4' H 0.1699 0.5453 0.9028 0.052 Uiso 1 1 calc R . .
C5' C 0.0072(4) 0.4972(3) 0.8430(3) 0.0569(11) Uani 1 1 d U . .
H5' H -0.0095 0.5423 0.8759 0.068 Uiso 1 1 calc R . .
C6' C -0.0764(4) 0.4308(3) 0.7799(3) 0.0604(12) Uani 1 1 d U . .
H6' H -0.1491 0.4321 0.7688 0.073 Uiso 1 1 calc R . .
C7' C -0.0547(3) 0.3626(3) 0.7331(2) 0.0437(9) Uani 1 1 d U . .
H7' H -0.1126 0.3161 0.6911 0.052 Uiso 1 1 calc R . .
C8' C 0.2661(3) 0.37707(19) 0.76071(16) 0.0236(6) Uani 1 1 d U . .
H8' H 0.3364 0.3683 0.7857 0.028 Uiso 1 1 calc R . .
C9' C -0.0090(3) 0.2010(2) 0.6641(2) 0.0337(7) Uani 1 1 d U . .
H9'1 H -0.0323 0.1906 0.6087 0.051 Uiso 1 1 calc R . .
H9'2 H -0.0708 0.2025 0.6806 0.051 Uiso 1 1 calc R . .
H9'3 H 0.0183 0.1547 0.6727 0.051 Uiso 1 1 calc R . .
N1" N 0.8086(2) 1.02090(16) 0.70430(14) 0.0241(5) Uani 1 1 d U . .
N2" N 0.7891(2) 0.99798(16) 0.57414(15) 0.0244(5) Uani 1 1 d DU . .
H02" H 0.830(3) 0.993(2) 0.5498(18) 0.017(8) Uiso 1 1 d D . .
C1" C 0.7513(3) 1.0741(2) 0.7041(2) 0.0313(7) Uani 1 1 d U . .
C2" C 0.6869(3) 1.0746(2) 0.6309(2) 0.0306(7) Uani 1 1 d U . .
C3" C 0.7175(2) 1.0422(2) 0.56693(18) 0.0260(6) Uani 1 1 d U . .
C4" C 0.6773(3) 1.0609(2) 0.5007(2) 0.0325(7) Uani 1 1 d U . .
H4" H 0.7033 1.0444 0.4597 0.039 Uiso 1 1 calc R . .
C5" C 0.6013(3) 1.1026(3) 0.4959(2) 0.0426(9) Uani 1 1 d U . .
H5" H 0.5730 1.1134 0.4505 0.051 Uiso 1 1 calc R . .
C6" C 0.5644(3) 1.1296(3) 0.5557(3) 0.0480(10) Uani 1 1 d U . .
H6" H 0.5088 1.1562 0.5500 0.058 Uiso 1 1 calc R . .
C7" C 0.6081(3) 1.1181(3) 0.6235(3) 0.0430(9) Uani 1 1 d U . .
H7" H 0.5852 1.1396 0.6655 0.052 Uiso 1 1 calc R . .
C8" C 0.7979(2) 0.95735(18) 0.62867(16) 0.0217(6) Uani 1 1 d U . .
H8" H 0.8663 0.9413 0.6366 0.026 Uiso 1 1 calc R . .
C9" C 0.7604(4) 1.1405(2) 0.7789(2) 0.0438(9) Uani 1 1 d U . .
H9"1 H 0.7278 1.1120 0.8070 0.066 Uiso 1 1 calc R . .
H9"2 H 0.7223 1.1808 0.7677 0.066 Uiso 1 1 calc R . .
H9"3 H 0.8371 1.1721 0.8109 0.066 Uiso 1 1 calc R . .
C101 C 0.3487(2) 0.48989(18) 0.40913(15) 0.0189(6) Uani 1 1 d U . .
C102 C 0.3164(2) 0.46333(18) 0.46267(16) 0.0204(6) Uani 1 1 d U . .
H102 H 0.2676 0.4072 0.4452 0.024 Uiso 1 1 calc R . .
C103 C 0.3547(2) 0.51774(18) 0.54061(15) 0.0183(5) Uani 1 1 d U . .
C104 C 0.4256(2) 0.60061(18) 0.56569(15) 0.0191(6) Uani 1 1 d U . .
H104 H 0.4516 0.6383 0.6189 0.023 Uiso 1 1 calc R . .
C105 C 0.4587(2) 0.62877(17) 0.51381(15) 0.0183(5) Uani 1 1 d U . .
C106 C 0.4194(2) 0.57262(18) 0.43558(16) 0.0201(6) Uani 1 1 d U . .
H106 H 0.4413 0.5913 0.3998 0.024 Uiso 1 1 calc R . .
C21 C 0.3149(2) 0.42899(18) 0.32686(15) 0.0192(6) Uani 1 1 d U . .
C22 C 0.3048(2) 0.45799(18) 0.26665(16) 0.0212(6) Uani 1 1 d U . .
H22 H 0.3124 0.5172 0.2773 0.025 Uiso 1 1 calc R . .
C23 C 0.2840(2) 0.40219(19) 0.19149(16) 0.0228(6) Uani 1 1 d U . .
H23 H 0.2786 0.4235 0.1516 0.027 Uiso 1 1 calc R . .
C24 C 0.2711(2) 0.31568(19) 0.17463(16) 0.0216(6) Uani 1 1 d U . .
C25 C 0.2793(2) 0.28566(19) 0.23381(16) 0.0230(6) Uani 1 1 d U . .
H25 H 0.2702 0.2262 0.2226 0.028 Uiso 1 1 calc R . .
C26 C 0.3006(2) 0.34124(18) 0.30885(16) 0.0223(6) Uani 1 1 d U . .
H26 H 0.3055 0.3195 0.3485 0.027 Uiso 1 1 calc R . .
C31 C 0.3255(2) 0.48549(17) 0.59735(16) 0.0193(6) Uani 1 1 d U . .
C32 C 0.2235(2) 0.42880(19) 0.57741(16) 0.0228(6) Uani 1 1 d U . .
H32 H 0.1686 0.4135 0.5281 0.027 Uiso 1 1 calc R . .
C33 C 0.2011(2) 0.3943(2) 0.62916(17) 0.0245(6) Uani 1 1 d U . .
H33 H 0.1311 0.3559 0.6148 0.029 Uiso 1 1 calc R . .
C34 C 0.2804(2) 0.41542(18) 0.70161(16) 0.0216(6) Uani 1 1 d U . .
C35 C 0.3812(2) 0.47279(19) 0.72226(16) 0.0223(6) Uani 1 1 d U . .
H35 H 0.4356 0.4883 0.7719 0.027 Uiso 1 1 calc R . .
C36 C 0.4039(2) 0.50820(18) 0.67114(16) 0.0211(6) Uani 1 1 d U . .
H36 H 0.4733 0.5481 0.6865 0.025 Uiso 1 1 calc R . .
C41 C 0.5405(2) 0.71483(17) 0.54189(15) 0.0186(5) Uani 1 1 d U . .
C42 C 0.5459(2) 0.78471(19) 0.60453(16) 0.0214(6) Uani 1 1 d U . .
H42 H 0.4938 0.7784 0.6279 0.026 Uiso 1 1 calc R . .
C43 C 0.6264(2) 0.86401(19) 0.63375(17) 0.0227(6) Uani 1 1 d U . .
H43 H 0.6288 0.9109 0.6767 0.027 Uiso 1 1 calc R . .
C44 C 0.7030(2) 0.87419(18) 0.59992(16) 0.0204(6) Uani 1 1 d U . .
C45 C 0.6971(2) 0.80494(19) 0.53677(16) 0.0211(6) Uani 1 1 d U . .
H45 H 0.7487 0.8115 0.5130 0.025 Uiso 1 1 calc R . .
C46 C 0.6174(2) 0.72663(18) 0.50795(16) 0.0206(6) Uani 1 1 d U . .
H46 H 0.6147 0.6802 0.4646 0.025 Uiso 1 1 calc R . .
C61' C 0.2200(3) 0.2147(2) 0.69776(17) 0.0252(6) Uani 1 1 d U . .
H61' H 0.1565 0.1651 0.6567 0.030 Uiso 1 1 calc R . .
C62' C 0.3070(3) 0.2300(2) 0.6638(2) 0.0325(7) Uani 1 1 d U . .
H62A H 0.2781 0.2437 0.6178 0.039 Uiso 1 1 calc R . .
H62B H 0.3707 0.2793 0.7029 0.039 Uiso 1 1 calc R . .
C63' C 0.3404(3) 0.1491(3) 0.6404(2) 0.0389(8) Uani 1 1 d U . .
H63A H 0.3964 0.1582 0.6180 0.047 Uiso 1 1 calc R . .
H63B H 0.2768 0.1005 0.6000 0.047 Uiso 1 1 calc R . .
C64' C 0.3852(3) 0.1264(2) 0.7104(2) 0.0375(8) Uani 1 1 d U . .
H14' H 0.4063 0.0735 0.6938 0.045 Uiso 1 1 calc R . .
H64B H 0.4508 0.1738 0.7499 0.045 Uiso 1 1 calc R . .
C65' C 0.3003(3) 0.1119(2) 0.74605(19) 0.0326(7) Uani 1 1 d U . .
H64A H 0.3322 0.1011 0.7933 0.039 Uiso 1 1 calc R . .
H65B H 0.2381 0.0605 0.7085 0.039 Uiso 1 1 calc R . .
C66' C 0.2602(3) 0.1911(2) 0.76758(17) 0.0266(6) Uani 1 1 d U . .
H65A H 0.2006 0.1783 0.7861 0.032 Uiso 1 1 calc R . .
H66B H 0.3203 0.2406 0.8104 0.032 Uiso 1 1 calc R . .
C71 C 0.8904(3) 1.0212(2) 0.77587(17) 0.0275(7) Uani 1 1 d U . .
H71 H 0.8755 1.0540 0.8221 0.033 Uiso 1 1 calc R . .
C72 C 0.8793(3) 0.9297(2) 0.77227(19) 0.0315(7) Uani 1 1 d U . .
H72A H 0.8069 0.9037 0.7716 0.038 Uiso 1 1 calc R . .
H72B H 0.8853 0.8940 0.7237 0.038 Uiso 1 1 calc R . .
C73 C 0.9672(3) 0.9301(3) 0.8420(2) 0.0403(8) Uani 1 1 d U . .
H73A H 0.9576 0.9618 0.8904 0.048 Uiso 1 1 calc R . .
H73B H 0.9602 0.8701 0.8376 0.048 Uiso 1 1 calc R . .
C74 C 1.0795(3) 0.9727(3) 0.8461(2) 0.0444(9) Uani 1 1 d U . .
H74A H 1.1356 0.9726 0.8917 0.053 Uiso 1 1 calc R . .
H74B H 1.0904 0.9396 0.7987 0.053 Uiso 1 1 calc R . .
C75 C 1.0912(3) 1.0641(3) 0.8528(2) 0.0412(9) Uani 1 1 d U . .
H75A H 1.1638 1.0904 0.8537 0.049 Uiso 1 1 calc R . .
H75B H 1.0864 1.0981 0.9024 0.049 Uiso 1 1 calc R . .
C76 C 1.0041(3) 1.0686(2) 0.78536(19) 0.0348(8) Uani 1 1 d U . .
H76A H 1.0103 1.1297 0.7948 0.042 Uiso 1 1 calc R . .
H76B H 1.0161 1.0427 0.7366 0.042 Uiso 1 1 calc R . .
S1 S 0.42687(6) 0.56418(5) 1.07369(4) 0.02843(18) Uani 1 1 d U . .
O1 O 0.4233(2) 0.48996(15) 1.09319(13) 0.0375(6) Uani 1 1 d U . .
O2 O 0.53292(19) 0.62581(16) 1.10374(14) 0.0367(6) Uani 1 1 d U . .
O3 O 0.3610(2) 0.54747(16) 0.99501(13) 0.0385(6) Uani 1 1 d U . .
C97 C 0.3564(3) 0.6194(2) 1.1300(2) 0.0382(8) Uani 1 1 d U . .
F1 F 0.4062(2) 0.64024(17) 1.20632(14) 0.0581(6) Uani 1 1 d U . .
F2 F 0.25461(19) 0.56912(17) 1.10841(16) 0.0560(6) Uani 1 1 d U . .
F3 F 0.3501(2) 0.69265(15) 1.12082(16) 0.0531(6) Uani 1 1 d U . .
S2 S 0.97880(7) 1.08033(6) 0.45088(5) 0.0358(2) Uani 1 1 d U . .
O4 O 1.0878(2) 1.1165(2) 0.50832(15) 0.0489(7) Uani 1 1 d U . .
O5 O 0.9663(2) 1.00906(19) 0.38291(16) 0.0475(7) Uani 1 1 d U . .
O6 O 0.8938(2) 1.06978(19) 0.48014(16) 0.0473(7) Uani 1 1 d U . .
C98 C 0.9648(3) 1.1653(3) 0.4161(2) 0.0479(10) Uani 1 1 d U . .
F4 F 1.0369(3) 1.1805(2) 0.38300(17) 0.0681(8) Uani 1 1 d U . .
F5 F 0.9831(3) 1.23837(18) 0.47395(19) 0.0743(8) Uani 1 1 d U . .
F6 F 0.8669(3) 1.1457(2) 0.36340(19) 0.0819(9) Uani 1 1 d U . .
S3 S 0.29431(8) 0.03639(6) 0.09941(6) 0.0376(2) Uani 1 1 d U . .
O7 O 0.3749(2) 0.12010(16) 0.14206(16) 0.0434(6) Uani 1 1 d U . .
O8 O 0.1933(2) 0.03612(17) 0.04799(18) 0.0477(7) Uani 1 1 d U . .
O9 O 0.2832(3) -0.0154(2) 0.1427(2) 0.0602(9) Uani 1 1 d U . .
C99 C 0.3517(3) -0.0214(2) 0.0330(3) 0.0418(9) Uani 1 1 d U . .
F7 F 0.4457(2) -0.02694(17) 0.07201(18) 0.0636(7) Uani 1 1 d U . .
F8 F 0.2856(2) -0.10057(14) -0.01288(17) 0.0589(7) Uani 1 1 d U . .
F9 F 0.3690(3) 0.01866(16) -0.01246(17) 0.0631(7) Uani 1 1 d U . .
C81 C 0.1553(5) -0.3921(3) 0.4466(3) 0.0443(13) Uani 0.747(4) 1 d PDU A 1
H81A H 0.2062 -0.4254 0.4388 0.053 Uiso 0.747(4) 1 calc PR A 1
H81B H 0.0939 -0.4129 0.3962 0.053 Uiso 0.747(4) 1 calc PR A 1
Cl1 Cl 0.22233(12) -0.28255(9) 0.47386(9) 0.0488(5) Uani 0.747(4) 1 d PDU A 1
Cl2 Cl 0.10576(14) -0.41232(10) 0.51536(10) 0.0598(6) Uani 0.747(4) 1 d PDU A 1
C81' C 0.176(2) -0.3557(17) 0.5226(14) 0.116(9) Uiso 0.253(4) 1 d PDU A 2
H81C H 0.1500 -0.3296 0.5644 0.140 Uiso 0.253(4) 1 calc PR A 2
H81D H 0.2286 -0.3837 0.5419 0.140 Uiso 0.253(4) 1 calc PR A 2
Cl1' Cl 0.236(2) -0.2769(17) 0.4959(19) 0.296(12) Uiso 0.253(4) 1 d PDU A 2
Cl2' Cl 0.0660(8) -0.4314(6) 0.4398(6) 0.124(3) Uiso 0.253(4) 1 d PDU A 2
C82 C 0.6157(4) -0.8535(3) 0.2377(3) 0.0502(10) Uani 1 1 d . . .
H82 H 0.5441 -0.8644 0.1969 0.060 Uiso 1 1 calc R . .
Cl3 Cl 0.66576(11) -0.74381(8) 0.29601(9) 0.0703(4) Uani 1 1 d . . .
Cl4 Cl 0.59403(13) -0.91614(9) 0.29018(9) 0.0710(4) Uani 1 1 d . . .
Cl5 Cl 0.70181(11) -0.88439(10) 0.19036(7) 0.0718(4) Uani 1 1 d . . .
C83 C 0.9191(5) 0.3377(4) 0.2775(4) 0.0499(15) Uiso 0.699(6) 1 d PDU B 1
H83 H 0.8773 0.2934 0.2905 0.060 Uiso 0.699(6) 1 calc PR B 1
Cl6 Cl 0.87358(14) 0.42743(11) 0.29644(10) 0.0454(5) Uani 0.699(6) 1 d PDU B 1
Cl7 Cl 1.05572(16) 0.36818(18) 0.33330(19) 0.1018(11) Uani 0.699(6) 1 d PDU B 1
Cl8 Cl 0.9036(4) 0.29296(16) 0.17888(12) 0.1189(15) Uani 0.699(6) 1 d PDU B 1
C83' C 0.918(2) 0.3204(19) 0.2554(13) 0.160(13) Uiso 0.301(6) 1 d PDU B 2
H83' H 0.8525 0.2679 0.2298 0.192 Uiso 0.301(6) 1 calc PR B 2
Cl6' Cl 0.8863(16) 0.4160(13) 0.2888(12) 0.223(8) Uiso 0.301(6) 1 d PDU B 2
Cl7' Cl 1.0181(7) 0.3173(6) 0.3346(5) 0.115(3) Uiso 0.301(6) 1 d PDU B 2
Cl8' Cl 1.002(3) 0.3193(19) 0.2027(16) 0.360(14) Uiso 0.301(6) 1 d PDU B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C3 N2 C8 118.2(3) . . ?
C1 N1 C8 118.2(3) . . ?
C1 N1 C11 124.6(2) . . ?
C8 N1 C11 117.1(2) . . ?
N1 C1 C2 119.6(3) . . ?
N1 C1 C9 121.5(3) . . ?
C2 C1 C9 118.6(3) . . ?
C7 C2 C3 119.1(3) . . ?
C7 C2 C1 122.6(3) . . ?
C3 C2 C1 117.6(3) . . ?
N2 C3 C4 123.4(3) . . ?
N2 C3 C2 116.8(3) . . ?
C4 C3 C2 119.7(3) . . ?
C5 C4 C3 119.4(3) . . ?
C4 C5 C6 121.4(3) . . ?
C7 C6 C5 119.3(4) . . ?
C6 C7 C2 120.8(3) . . ?
N2 C8 N1 109.3(2) . . ?
N2 C8 C24 112.3(3) . . ?
N1 C8 C24 111.8(2) . . ?
N1 C11 C16 110.0(2) . . ?
N1 C11 C12 112.2(2) . . ?
C16 C11 C12 111.2(3) . . ?
C13 C12 C11 108.7(3) . . ?
C14 C13 C12 110.8(3) . . ?
C13 C14 C15 111.0(3) . . ?
C16 C15 C14 111.6(3) . . ?
C15 C16 C11 110.4(3) . . ?
C1' N1' C8' 119.7(3) . . ?
C1' N1' C61' 123.9(2) . . ?
C8' N1' C61' 116.4(2) . . ?
C3' N2' C8' 120.0(3) . . ?
N1' C1' C2' 119.4(3) . . ?
N1' C1' C9' 120.8(3) . . ?
C2' C1' C9' 119.7(3) . . ?
C7' C2' C3' 119.1(3) . . ?
C7' C2' C1' 122.1(3) . . ?
C3' C2' C1' 117.9(3) . . ?
N2' C3' C2' 118.4(3) . . ?
N2' C3' C4' 121.9(3) . . ?
C2' C3' C4' 119.6(4) . . ?
C5' C4' C3' 119.2(4) . . ?
C4' C5' C6' 121.6(4) . . ?
C7' C6' C5' 120.3(4) . . ?
C6' C7' C2' 120.0(4) . . ?
N2' C8' N1' 109.6(2) . . ?
N2' C8' C34 113.8(3) . . ?
N1' C8' C34 111.0(2) . . ?
C1" N1" C8" 118.5(3) . . ?
C1" N1" C71 125.2(3) . . ?
C8" N1" C71 116.2(3) . . ?
C3" N2" C8" 118.7(3) . . ?
N1" C1" C2" 119.6(3) . . ?
N1" C1" C9" 120.7(3) . . ?
C2" C1" C9" 119.4(3) . . ?
C3" C2" C7" 118.4(3) . . ?
C3" C2" C1" 117.2(3) . . ?
C7" C2" C1" 123.5(3) . . ?
N2" C3" C4" 122.9(3) . . ?
N2" C3" C2" 117.4(3) . . ?
C4" C3" C2" 119.6(3) . . ?
C5" C4" C3" 119.7(3) . . ?
C4" C5" C6" 121.5(3) . . ?
C7" C6" C5" 120.1(4) . . ?
C6" C7" C2" 120.3(4) . . ?
N2" C8" N1" 108.7(2) . . ?
N2" C8" C44 113.3(2) . . ?
N1" C8" C44 111.7(2) . . ?
C106 C101 C102 118.7(2) . . ?
C106 C101 C21 120.2(2) . . ?
C102 C101 C21 121.0(2) . . ?
C103 C102 C101 121.1(2) . . ?
C102 C103 C104 119.1(2) . . ?
C102 C103 C31 119.9(2) . . ?
C104 C103 C31 120.9(2) . . ?
C105 C104 C103 121.1(2) . . ?
C104 C105 C106 118.8(2) . . ?
C104 C105 C41 120.8(2) . . ?
C106 C105 C41 120.3(2) . . ?
C101 C106 C105 121.3(2) . . ?
C22 C21 C26 117.9(3) . . ?
C22 C21 C101 121.6(3) . . ?
C26 C21 C101 120.3(2) . . ?
C23 C22 C21 121.4(3) . . ?
C24 C23 C22 120.1(3) . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 C8 125.3(3) . . ?
C25 C24 C8 115.5(3) . . ?
C26 C25 C24 120.9(3) . . ?
C25 C26 C21 120.6(3) . . ?
C32 C31 C36 118.3(2) . . ?
C32 C31 C103 121.8(2) . . ?
C36 C31 C103 119.8(2) . . ?
C31 C32 C33 120.7(3) . . ?
C34 C33 C32 120.7(3) . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 C8' 116.4(2) . . ?
C33 C34 C8' 124.7(3) . . ?
C34 C35 C36 120.8(3) . . ?
C35 C36 C31 120.6(3) . . ?
C42 C41 C46 118.0(2) . . ?
C42 C41 C105 121.2(3) . . ?
C46 C41 C105 120.8(3) . . ?
C41 C42 C43 121.3(3) . . ?
C44 C43 C42 119.9(3) . . ?
C45 C44 C43 119.0(3) . . ?
C45 C44 C8" 116.3(3) . . ?
C43 C44 C8" 124.7(3) . . ?
C46 C45 C44 121.0(3) . . ?
C45 C46 C41 120.8(3) . . ?
N1' C61' C66' 109.0(2) . . ?
N1' C61' C62' 112.2(2) . . ?
C66' C61' C62' 111.7(3) . . ?
C63' C62' C61' 108.8(3) . . ?
C62' C63' C64' 111.0(3) . . ?
C65' C64' C63' 110.5(3) . . ?
C64' C65' C66' 110.8(3) . . ?
C61' C66' C65' 110.9(3) . . ?
N1" C71 C76 109.2(2) . . ?
N1" C71 C72 111.2(2) . . ?
C76 C71 C72 112.3(3) . . ?
C73 C72 C71 110.8(3) . . ?
C74 C73 C72 110.6(3) . . ?
C75 C74 C73 110.1(3) . . ?
C74 C75 C76 112.1(3) . . ?
C71 C76 C75 111.6(3) . . ?
O1 S1 O2 115.11(16) . . ?
O1 S1 O3 115.77(15) . . ?
O2 S1 O3 115.05(15) . . ?
O1 S1 C97 101.61(17) . . ?
O2 S1 C97 103.66(16) . . ?
O3 S1 C97 102.84(18) . . ?
F3 C97 F1 107.1(3) . . ?
F3 C97 F2 107.5(3) . . ?
F1 C97 F2 107.3(3) . . ?
F3 C97 S1 112.3(3) . . ?
F1 C97 S1 111.7(3) . . ?
F2 C97 S1 110.7(3) . . ?
O6 S2 O5 115.55(17) . . ?
O6 S2 O4 115.87(17) . . ?
O5 S2 O4 113.44(19) . . ?
O6 S2 C98 103.7(2) . . ?
O5 S2 C98 103.59(19) . . ?
O4 S2 C98 102.29(19) . . ?
F5 C98 F6 108.2(4) . . ?
F5 C98 F4 106.9(4) . . ?
F6 C98 F4 107.3(4) . . ?
F5 C98 S2 111.0(3) . . ?
F6 C98 S2 112.1(3) . . ?
F4 C98 S2 111.1(3) . . ?
O9 S3 O7 115.8(2) . . ?
O9 S3 O8 114.8(2) . . ?
O7 S3 O8 114.37(16) . . ?
O9 S3 C99 102.59(18) . . ?
O7 S3 C99 103.24(17) . . ?
O8 S3 C99 103.53(19) . . ?
F7 C99 F9 107.4(3) . . ?
F7 C99 F8 108.4(3) . . ?
F9 C99 F8 107.4(4) . . ?
F7 C99 S3 110.8(3) . . ?
F9 C99 S3 111.3(3) . . ?
F8 C99 S3 111.4(3) . . ?
Cl1 C81 Cl2 113.4(3) . . ?
Cl1' C81' Cl2' 107.3(16) . . ?
Cl3 C82 Cl4 112.1(2) . . ?
Cl3 C82 Cl5 110.9(3) . . ?
Cl4 C82 Cl5 110.6(3) . . ?
Cl7 C83 Cl6 109.5(4) . . ?
Cl7 C83 Cl8 107.6(4) . . ?
Cl6 C83 Cl8 110.9(3) . . ?
Cl8' C83' Cl6' 116.4(19) . . ?
Cl8' C83' Cl7' 92.6(14) . . ?
Cl6' C83' Cl7' 107.8(15) . . ?
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
N2 C3 1.362(5) . ?
N2 C8 1.430(4) . ?
N1 C1 1.314(4) . ?
N1 C8 1.492(4) . ?
N1 C11 1.495(4) . ?
C1 C2 1.443(5) . ?
C1 C9 1.494(4) . ?
C2 C7 1.404(5) . ?
C2 C3 1.416(4) . ?
C3 C4 1.402(5) . ?
C4 C5 1.374(6) . ?
C5 C6 1.408(5) . ?
C6 C7 1.373(5) . ?
C8 C24 1.534(4) . ?
C11 C16 1.525(4) . ?
C11 C12 1.534(4) . ?
C12 C13 1.526(5) . ?
C13 C14 1.512(5) . ?
C14 C15 1.533(5) . ?
C15 C16 1.520(5) . ?
N1' C1' 1.315(4) . ?
N1' C8' 1.489(4) . ?
N1' C61' 1.494(4) . ?
N2' C3' 1.345(5) . ?
N2' C8' 1.438(4) . ?
C1' C2' 1.448(5) . ?
C1' C9' 1.502(4) . ?
C2' C7' 1.408(5) . ?
C2' C3' 1.415(5) . ?
C3' C4' 1.415(5) . ?
C4' C5' 1.373(7) . ?
C5' C6' 1.385(7) . ?
C6' C7' 1.382(6) . ?
C8' C34 1.535(4) . ?
N1" C1" 1.307(5) . ?
N1" C8" 1.482(4) . ?
N1" C71 1.509(4) . ?
N2" C3" 1.343(4) . ?
N2" C8" 1.435(4) . ?
C1" C2" 1.448(5) . ?
C1" C9" 1.498(5) . ?
C2" C3" 1.412(5) . ?
C2" C7" 1.415(5) . ?
C3" C4" 1.412(4) . ?
C4" C5" 1.361(6) . ?
C5" C6" 1.382(6) . ?
C6" C7" 1.378(6) . ?
C8" C44 1.543(4) . ?
C101 C106 1.391(4) . ?
C101 C102 1.405(4) . ?
C101 C21 1.490(4) . ?
C102 C103 1.387(4) . ?
C103 C104 1.398(4) . ?
C103 C31 1.497(4) . ?
C104 C105 1.394(4) . ?
C105 C106 1.398(4) . ?
C105 C41 1.492(4) . ?
C21 C22 1.396(4) . ?
C21 C26 1.397(4) . ?
C22 C23 1.388(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.391(4) . ?
C25 C26 1.383(4) . ?
C31 C32 1.394(4) . ?
C31 C36 1.400(4) . ?
C32 C33 1.395(4) . ?
C33 C34 1.391(4) . ?
C34 C35 1.383(4) . ?
C35 C36 1.395(4) . ?
C41 C42 1.392(4) . ?
C41 C46 1.401(4) . ?
C42 C43 1.398(4) . ?
C43 C44 1.392(4) . ?
C44 C45 1.389(4) . ?
C45 C46 1.382(4) . ?
C61' C66' 1.523(4) . ?
C61' C62' 1.528(5) . ?
C62' C63' 1.520(5) . ?
C63' C64' 1.527(5) . ?
C64' C65' 1.524(5) . ?
C65' C66' 1.542(5) . ?
C71 C76 1.525(5) . ?
C71 C72 1.529(5) . ?
C72 C73 1.525(5) . ?
C73 C74 1.522(5) . ?
C74 C75 1.509(6) . ?
C75 C76 1.527(5) . ?
S1 O1 1.437(2) . ?
S1 O2 1.438(2) . ?
S1 O3 1.439(2) . ?
S1 C97 1.821(4) . ?
C97 F3 1.340(4) . ?
C97 F1 1.341(5) . ?
C97 F2 1.342(4) . ?
S2 O6 1.430(3) . ?
S2 O5 1.436(3) . ?
S2 O4 1.441(3) . ?
S2 C98 1.811(5) . ?
C98 F5 1.321(5) . ?
C98 F6 1.324(5) . ?
C98 F4 1.344(5) . ?
S3 O9 1.421(3) . ?
S3 O7 1.440(3) . ?
S3 O8 1.442(3) . ?
S3 C99 1.827(4) . ?
C99 F7 1.320(5) . ?
C99 F9 1.325(5) . ?
C99 F8 1.326(5) . ?
C81 Cl1 1.757(5) . ?
C81 Cl2 1.759(5) . ?
C81' Cl1' 1.740(16) . ?
C81' Cl2' 1.751(16) . ?
C82 Cl3 1.740(5) . ?
C82 Cl4 1.743(5) . ?
C82 Cl5 1.744(5) . ?
C83 Cl7 1.729(6) . ?
C83 Cl6 1.741(6) . ?
C83 Cl8 1.766(7) . ?
C83' Cl8' 1.738(15) . ?
C83' Cl6' 1.751(15) . ?
C83' Cl7' 1.761(15) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H02 O8 0.84(3) 2.18(3) 2.930(4) 148(4) .
N2' H02' O3 0.84(3) 2.31(3) 3.066(3) 150(4) .
N2" H02" O6 0.83(3) 2.38(3) 3.023(4) 135(3) .
N2" H02" O4 0.83(3) 2.50(3) 3.171(4) 139(3) 2_776
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
C8 N1 C1 C2 -2.3(4) . . . . ?
C11 N1 C1 C2 175.0(3) . . . . ?
C8 N1 C1 C9 -176.5(3) . . . . ?
C11 N1 C1 C9 0.9(4) . . . . ?
N1 C1 C2 C7 165.6(3) . . . . ?
C9 C1 C2 C7 -20.1(4) . . . . ?
N1 C1 C2 C3 -24.5(4) . . . . ?
C9 C1 C2 C3 149.8(3) . . . . ?
C8 N2 C3 C4 -158.2(3) . . . . ?
C8 N2 C3 C2 25.5(4) . . . . ?
C7 C2 C3 N2 -176.9(3) . . . . ?
C1 C2 C3 N2 12.8(4) . . . . ?
C7 C2 C3 C4 6.6(4) . . . . ?
C1 C2 C3 C4 -163.7(3) . . . . ?
N2 C3 C4 C5 176.8(3) . . . . ?
C2 C3 C4 C5 -6.9(5) . . . . ?
C3 C4 C5 C6 2.3(5) . . . . ?
C4 C5 C6 C7 2.8(5) . . . . ?
C5 C6 C7 C2 -3.1(5) . . . . ?
C3 C2 C7 C6 -1.5(5) . . . . ?
C1 C2 C7 C6 168.2(3) . . . . ?
C3 N2 C8 N1 -49.7(4) . . . . ?
C3 N2 C8 C24 75.0(3) . . . . ?
C1 N1 C8 N2 37.4(4) . . . . ?
C11 N1 C8 N2 -140.2(3) . . . . ?
C1 N1 C8 C24 -87.6(3) . . . . ?
C11 N1 C8 C24 94.9(3) . . . . ?
C1 N1 C11 C16 -91.9(3) . . . . ?
C8 N1 C11 C16 85.5(3) . . . . ?
C1 N1 C11 C12 143.8(3) . . . . ?
C8 N1 C11 C12 -38.8(3) . . . . ?
N1 C11 C12 C13 -177.2(3) . . . . ?
C16 C11 C12 C13 59.2(3) . . . . ?
C11 C12 C13 C14 -59.3(4) . . . . ?
C12 C13 C14 C15 57.6(4) . . . . ?
C13 C14 C15 C16 -54.9(4) . . . . ?
C14 C15 C16 C11 54.3(4) . . . . ?
N1 C11 C16 C15 178.0(2) . . . . ?
C12 C11 C16 C15 -57.1(3) . . . . ?
C8' N1' C1' C2' -9.1(4) . . . . ?
C61' N1' C1' C2' 169.1(3) . . . . ?
C8' N1' C1' C9' 173.9(3) . . . . ?
C61' N1' C1' C9' -8.0(4) . . . . ?
N1' C1' C2' C7' 174.2(3) . . . . ?
C9' C1' C2' C7' -8.7(5) . . . . ?
N1' C1' C2' C3' -16.6(4) . . . . ?
C9' C1' C2' C3' 160.5(3) . . . . ?
C8' N2' C3' C2' 19.8(4) . . . . ?
C8' N2' C3' C4' -164.0(3) . . . . ?
C7' C2' C3' N2' -179.0(3) . . . . ?
C1' C2' C3' N2' 11.5(4) . . . . ?
C7' C2' C3' C4' 4.7(5) . . . . ?
C1' C2' C3' C4' -164.8(3) . . . . ?
N2' C3' C4' C5' 179.5(4) . . . . ?
C2' C3' C4' C5' -4.4(5) . . . . ?
C3' C4' C5' C6' 0.6(7) . . . . ?
C4' C5' C6' C7' 2.8(8) . . . . ?
C5' C6' C7' C2' -2.4(7) . . . . ?
C3' C2' C7' C6' -1.4(6) . . . . ?
C1' C2' C7' C6' 167.7(4) . . . . ?
C3' N2' C8' N1' -42.5(4) . . . . ?
C3' N2' C8' C34 82.4(3) . . . . ?
C1' N1' C8' N2' 36.9(3) . . . . ?
C61' N1' C8' N2' -141.4(3) . . . . ?
C1' N1' C8' C34 -89.6(3) . . . . ?
C61' N1' C8' C34 92.1(3) . . . . ?
C8" N1" C1" C2" -5.4(4) . . . . ?
C71 N1" C1" C2" 171.5(3) . . . . ?
C8" N1" C1" C9" -179.0(3) . . . . ?
C71 N1" C1" C9" -2.2(5) . . . . ?
N1" C1" C2" C3" -22.3(4) . . . . ?
C9" C1" C2" C3" 151.4(3) . . . . ?
N1" C1" C2" C7" 168.5(3) . . . . ?
C9" C1" C2" C7" -17.8(5) . . . . ?
C8" N2" C3" C4" -159.4(3) . . . . ?
C8" N2" C3" C2" 24.2(4) . . . . ?
C7" C2" C3" N2" -177.3(3) . . . . ?
C1" C2" C3" N2" 12.9(4) . . . . ?
C7" C2" C3" C4" 6.1(5) . . . . ?
C1" C2" C3" C4" -163.7(3) . . . . ?
N2" C3" C4" C5" 177.1(3) . . . . ?
C2" C3" C4" C5" -6.5(5) . . . . ?
C3" C4" C5" C6" 1.9(6) . . . . ?
C4" C5" C6" C7" 3.0(6) . . . . ?
C5" C6" C7" C2" -3.3(6) . . . . ?
C3" C2" C7" C6" -1.2(5) . . . . ?
C1" C2" C7" C6" 167.9(4) . . . . ?
C3" N2" C8" N1" -49.1(3) . . . . ?
C3" N2" C8" C44 75.7(3) . . . . ?
C1" N1" C8" N2" 38.9(4) . . . . ?
C71 N1" C8" N2" -138.2(3) . . . . ?
C1" N1" C8" C44 -86.8(3) . . . . ?
C71 N1" C8" C44 96.1(3) . . . . ?
C106 C101 C102 C103 -0.6(5) . . . . ?
C21 C101 C102 C103 174.9(3) . . . . ?
C101 C102 C103 C104 0.7(4) . . . . ?
C101 C102 C103 C31 -175.5(3) . . . . ?
C102 C103 C104 C105 -0.5(4) . . . . ?
C31 C103 C104 C105 175.6(3) . . . . ?
C103 C104 C105 C106 0.3(4) . . . . ?
C103 C104 C105 C41 -175.5(3) . . . . ?
C102 C101 C106 C105 0.4(4) . . . . ?
C21 C101 C106 C105 -175.2(3) . . . . ?
C104 C105 C106 C101 -0.2(4) . . . . ?
C41 C105 C106 C101 175.6(3) . . . . ?
C106 C101 C21 C22 -31.7(4) . . . . ?
C102 C101 C21 C22 152.8(3) . . . . ?
C106 C101 C21 C26 143.2(3) . . . . ?
C102 C101 C21 C26 -32.2(4) . . . . ?
C26 C21 C22 C23 -1.6(4) . . . . ?
C101 C21 C22 C23 173.4(3) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C22 C23 C24 C8 -179.7(3) . . . . ?
N2 C8 C24 C23 -103.6(3) . . . . ?
N1 C8 C24 C23 19.7(4) . . . . ?
N2 C8 C24 C25 76.8(3) . . . . ?
N1 C8 C24 C25 -160.0(3) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C8 C24 C25 C26 179.4(3) . . . . ?
C24 C25 C26 C21 -0.4(5) . . . . ?
C22 C21 C26 C25 1.3(4) . . . . ?
C101 C21 C26 C25 -173.8(3) . . . . ?
C102 C103 C31 C32 -36.9(4) . . . . ?
C104 C103 C31 C32 147.0(3) . . . . ?
C102 C103 C31 C36 139.2(3) . . . . ?
C104 C103 C31 C36 -36.9(4) . . . . ?
C36 C31 C32 C33 -1.4(5) . . . . ?
C103 C31 C32 C33 174.8(3) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C32 C33 C34 C35 1.4(5) . . . . ?
C32 C33 C34 C8' -176.3(3) . . . . ?
N2' C8' C34 C35 82.6(4) . . . . ?
N1' C8' C34 C35 -153.2(3) . . . . ?
N2' C8' C34 C33 -99.6(4) . . . . ?
N1' C8' C34 C33 24.5(4) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C8' C34 C35 C36 177.1(3) . . . . ?
C34 C35 C36 C31 -0.8(5) . . . . ?
C32 C31 C36 C35 1.9(5) . . . . ?
C103 C31 C36 C35 -174.3(3) . . . . ?
C104 C105 C41 C42 -33.5(4) . . . . ?
C106 C105 C41 C42 150.8(3) . . . . ?
C104 C105 C41 C46 143.7(3) . . . . ?
C106 C105 C41 C46 -32.0(4) . . . . ?
C46 C41 C42 C43 -1.0(4) . . . . ?
C105 C41 C42 C43 176.3(3) . . . . ?
C41 C42 C43 C44 0.2(5) . . . . ?
C42 C43 C44 C45 0.7(4) . . . . ?
C42 C43 C44 C8" -177.8(3) . . . . ?
N2" C8" C44 C45 67.5(4) . . . . ?
N1" C8" C44 C45 -169.4(3) . . . . ?
N2" C8" C44 C43 -114.0(3) . . . . ?
N1" C8" C44 C43 9.1(4) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C8" C44 C45 C46 177.9(3) . . . . ?
C44 C45 C46 C41 -0.2(4) . . . . ?
C42 C41 C46 C45 1.1(4) . . . . ?
C105 C41 C46 C45 -176.3(3) . . . . ?
C1' N1' C61' C66' -95.2(3) . . . . ?
C8' N1' C61' C66' 83.0(3) . . . . ?
C1' N1' C61' C62' 140.5(3) . . . . ?
C8' N1' C61' C62' -41.3(3) . . . . ?
N1' C61' C62' C63' -179.2(3) . . . . ?
C66' C61' C62' C63' 58.1(4) . . . . ?
C61' C62' C63' C64' -59.5(4) . . . . ?
C62' C63' C64' C65' 59.1(4) . . . . ?
C63' C64' C65' C66' -55.5(4) . . . . ?
N1' C61' C66' C65' 179.6(2) . . . . ?
C62' C61' C66' C65' -55.8(3) . . . . ?
C64' C65' C66' C61' 54.0(4) . . . . ?
C1" N1" C71 C76 -98.6(4) . . . . ?
C8" N1" C71 C76 78.3(3) . . . . ?
C1" N1" C71 C72 136.8(3) . . . . ?
C8" N1" C71 C72 -46.2(3) . . . . ?
N1" C71 C72 C73 176.1(3) . . . . ?
C76 C71 C72 C73 53.3(4) . . . . ?
C71 C72 C73 C74 -57.2(4) . . . . ?
C72 C73 C74 C75 59.1(4) . . . . ?
C73 C74 C75 C76 -57.2(4) . . . . ?
N1" C71 C76 C75 -174.9(3) . . . . ?
C72 C71 C76 C75 -51.1(4) . . . . ?
C74 C75 C76 C71 53.3(4) . . . . ?
O1 S1 C97 F3 179.8(3) . . . . ?
O2 S1 C97 F3 60.1(3) . . . . ?
O3 S1 C97 F3 -60.1(3) . . . . ?
O1 S1 C97 F1 59.5(3) . . . . ?
O2 S1 C97 F1 -60.3(3) . . . . ?
O3 S1 C97 F1 179.6(2) . . . . ?
O1 S1 C97 F2 -60.1(3) . . . . ?
O2 S1 C97 F2 -179.8(2) . . . . ?
O3 S1 C97 F2 60.1(3) . . . . ?
O6 S2 C98 F5 64.0(3) . . . . ?
O5 S2 C98 F5 -175.0(3) . . . . ?
O4 S2 C98 F5 -56.8(3) . . . . ?
O6 S2 C98 F6 -57.1(4) . . . . ?
O5 S2 C98 F6 63.9(4) . . . . ?
O4 S2 C98 F6 -177.9(3) . . . . ?
O6 S2 C98 F4 -177.2(3) . . . . ?
O5 S2 C98 F4 -56.1(3) . . . . ?
O4 S2 C98 F4 62.0(3) . . . . ?
O9 S3 C99 F7 -59.9(3) . . . . ?
O7 S3 C99 F7 60.8(3) . . . . ?
O8 S3 C99 F7 -179.7(3) . . . . ?
O9 S3 C99 F9 -179.4(3) . . . . ?
O7 S3 C99 F9 -58.7(3) . . . . ?
O8 S3 C99 F9 60.8(3) . . . . ?
O9 S3 C99 F8 60.8(3) . . . . ?
O7 S3 C99 F8 -178.5(3) . . . . ?
O8 S3 C99 F8 -59.0(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139190626
