#------------------------------------------------------------------------------
#$Date: 2022-04-20 00:57:28 +0300 (Wed, 20 Apr 2022) $
#$Revision: 274583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/99/7129995.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_7129995
loop_
_publ_author_name
'Takiguchi, Asahi'
'Inai, Naoto'
'Kang, Seongsoo'
'Hagai, Masaya'
'Lee, Seokwon'
'Yanai, Takeshi'
'Kim, Dongho'
'Shinokubo, Hiroshi'
_publ_section_title
;
 5-Thiaporphyrinium cation: effect of sulphur incorporation on excited
 state dynamics
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00522K
_journal_year                    2022
_chemical_formula_moiety         'C35 H45 N4 S+, C32 H12 B F24-, 0.5(C6 H12)'
_chemical_formula_sum            'C70 H63 B F24 N4 S'
_chemical_formula_weight         1459.11
_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-2018/3
_audit_update_record
;
2022-04-09 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                107.949(2)
_cell_angle_beta                 99.555(2)
_cell_angle_gamma                99.629(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4974(6)
_cell_length_b                   14.6725(7)
_cell_length_c                   18.5690(9)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.32
_cell_volume                     3355.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0195
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24377
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.904
_exptl_absorpt_coefficient_mu    0.161
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.668
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         11420
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0683
_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)+(0.0875P)²+7.0298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1807
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9852
_reflns_number_total             11420
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00522k2.cif
_cod_data_source_block           20201012_OESP_BArF_0m_a
_cod_database_code               7129995
_shelx_shelxl_version_number     2018/3
_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   0.962
_shelx_estimated_absorpt_t_max   0.979
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
C6 C 0.9773(2) 0.3434(2) 0.50381(17) 0.0209(6) Uani 1 1 d . . . . .
C7 C 0.9634(2) 0.2602(2) 0.43459(17) 0.0223(6) Uani 1 1 d . . . . .
C8 C 0.8799(2) 0.2624(2) 0.38187(16) 0.0205(6) Uani 1 1 d . . . . .
C9 C 0.8428(2) 0.3469(2) 0.41841(15) 0.0187(6) Uani 1 1 d . . . . .
C11 C 0.7164(2) 0.4602(2) 0.41920(15) 0.0195(6) Uani 1 1 d . . . . .
C12 C 0.6269(2) 0.4822(2) 0.37745(16) 0.0209(6) Uani 1 1 d . . . . .
C13 C 0.6132(2) 0.5668(2) 0.42665(16) 0.0202(6) Uani 1 1 d . . . . .
C14 C 0.6944(2) 0.59358(19) 0.49752(16) 0.0183(6) Uani 1 1 d . . . . .
C16 C 0.7787(2) 0.7029(2) 0.63688(16) 0.0192(6) Uani 1 1 d . . . . .
C17 C 0.7910(2) 0.7853(2) 0.70669(16) 0.0210(6) Uani 1 1 d . . . . .
C18 C 0.8697(2) 0.7799(2) 0.76149(16) 0.0218(6) Uani 1 1 d . . . . .
C19 C 0.9068(2) 0.6950(2) 0.72593(16) 0.0200(6) Uani 1 1 d . . . . .
C20 C 0.9866(9) 0.6609(8) 0.7591(5) 0.025(3) Uani 0.85(3) 1 d . . P A 2
H1 H 1.017499 0.699031 0.812142 0.030 Uiso 0.85(3) 1 calc R U P A 2
C1 C 1.0293(2) 0.58182(19) 0.72934(15) 0.0183(6) Uani 1 1 d . . . . .
C2 C 1.1161(2) 0.5588(2) 0.77319(16) 0.0200(6) Uani 1 1 d . . . . .
C3 C 1.1382(2) 0.4803(2) 0.72237(17) 0.0213(6) Uani 1 1 d . . . . .
C4 C 1.0621(2) 0.45675(19) 0.64969(16) 0.0200(6) Uani 1 1 d . . . . .
N2 N 0.90373(17) 0.39379(17) 0.49212(13) 0.0187(5) Uani 1 1 d . . . . .
H64 H 0.896454 0.447650 0.526298 0.022 Uiso 1 1 calc R U . . .
N3 N 0.75607(17) 0.52775(16) 0.49173(13) 0.0183(5) Uani 1 1 d . . . . .
N4 N 0.85031(17) 0.65125(16) 0.65091(13) 0.0183(5) Uani 1 1 d . . . . .
H65 H 0.858807 0.597905 0.616876 0.022 Uiso 1 1 calc R U . . .
N1 N 0.99719(18) 0.51790(17) 0.65368(13) 0.0201(5) Uani 1 1 d . . . . .
C25 C 1.0250(2) 0.1832(2) 0.4253(2) 0.0309(7) Uani 1 1 d . . . . .
H5 H 1.094128 0.212107 0.461133 0.037 Uiso 1 1 calc R U . . .
H6 H 1.034777 0.161495 0.371416 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9720(3) 0.0943(3) 0.4422(3) 0.0561(12) Uani 1 1 d . . . . .
H7 H 0.965712 0.114946 0.496414 0.084 Uiso 1 1 calc R U . . .
H8 H 1.013214 0.044531 0.433742 0.084 Uiso 1 1 calc R U . . .
H9 H 0.903120 0.066223 0.407439 0.084 Uiso 1 1 calc R U . . .
C27 C 0.8346(2) 0.1911(2) 0.30063(17) 0.0272(7) Uani 1 1 d . . . . .
H10 H 0.886980 0.155188 0.282964 0.033 Uiso 1 1 calc R U . . .
H11 H 0.818894 0.228660 0.265805 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7362(3) 0.1160(2) 0.2925(2) 0.0372(8) Uani 1 1 d . . . . .
H12 H 0.750905 0.078114 0.326549 0.056 Uiso 1 1 calc R U . . .
H13 H 0.712101 0.071263 0.238382 0.056 Uiso 1 1 calc R U . . .
H14 H 0.682592 0.150618 0.307383 0.056 Uiso 1 1 calc R U . . .
C29 C 0.5626(2) 0.4188(2) 0.29801(17) 0.0269(6) Uani 1 1 d . . . . .
H15 H 0.608522 0.393091 0.264298 0.032 Uiso 1 1 calc R U . . .
H16 H 0.525436 0.459395 0.274727 0.032 Uiso 1 1 calc R U . . .
C30 C 0.4842(3) 0.3323(2) 0.30063(19) 0.0338(7) Uani 1 1 d . . . . .
H17 H 0.520876 0.288813 0.319427 0.051 Uiso 1 1 calc R U . . .
H18 H 0.440928 0.295495 0.248287 0.051 Uiso 1 1 calc R U . . .
H19 H 0.440638 0.357316 0.335855 0.051 Uiso 1 1 calc R U . . .
C31 C 0.5300(2) 0.6205(2) 0.41430(17) 0.0241(6) Uani 1 1 d . . . . .
H20 H 0.509345 0.610753 0.358243 0.029 Uiso 1 1 calc R U . . .
H21 H 0.557915 0.691931 0.442865 0.029 Uiso 1 1 calc R U . . .
C32 C 0.4347(2) 0.5853(2) 0.44182(19) 0.0283(7) Uani 1 1 d . . . . .
H22 H 0.407073 0.514544 0.414069 0.042 Uiso 1 1 calc R U . . .
H23 H 0.381949 0.620957 0.431130 0.042 Uiso 1 1 calc R U . . .
H24 H 0.453978 0.598010 0.497870 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7311(2) 0.8637(2) 0.71572(18) 0.0270(6) Uani 1 1 d . . . . .
H25 H 0.719139 0.884388 0.768974 0.032 Uiso 1 1 calc R U . . .
H26 H 0.662851 0.836307 0.678531 0.032 Uiso 1 1 calc R U . . .
C34 C 0.7871(3) 0.9535(2) 0.7014(2) 0.0376(8) Uani 1 1 d . . . . .
H27 H 0.855509 0.979828 0.737110 0.056 Uiso 1 1 calc R U . . .
H28 H 0.747010 1.004145 0.710370 0.056 Uiso 1 1 calc R U . . .
H29 H 0.794844 0.934308 0.647582 0.056 Uiso 1 1 calc R U . . .
C35 C 0.9106(2) 0.8492(2) 0.84382(17) 0.0263(6) Uani 1 1 d . . . . .
H40 H 0.898256 0.914851 0.847090 0.038(14) Uiso 0.695(9) 1 calc R . P B 1
H41 H 0.986114 0.856293 0.858555 0.029(13) Uiso 0.695(9) 1 calc R . P B 1
H41A H 0.860739 0.890141 0.858181 0.01(2) Uiso 0.305(9) 1 calc R . P B 2
H42A H 0.916806 0.810554 0.878961 0.06(5) Uiso 0.305(9) 1 calc R . P B 2
C36 C 0.8608(4) 0.8146(3) 0.9011(2) 0.0296(13) Uani 0.695(9) 1 d . . P B 1
H43 H 0.785506 0.798926 0.882973 0.044 Uiso 0.695(9) 1 calc R U P B 1
H44 H 0.881878 0.866849 0.952264 0.044 Uiso 0.695(9) 1 calc R U P B 1
H45 H 0.882965 0.755676 0.905006 0.044 Uiso 0.695(9) 1 calc R U P B 1
C21 C 1.1684(2) 0.6131(2) 0.85749(16) 0.0245(6) Uani 1 1 d . . . . .
H30 H 1.204995 0.569655 0.877569 0.029 Uiso 1 1 calc R U . . .
H31 H 1.114887 0.627472 0.887160 0.029 Uiso 1 1 calc R U . . .
C22 C 1.2457(3) 0.7099(2) 0.87239(18) 0.0312(7) Uani 1 1 d . . . . .
H32 H 1.297101 0.696949 0.841296 0.047 Uiso 1 1 calc R U . . .
H33 H 1.280433 0.738513 0.927731 0.047 Uiso 1 1 calc R U . . .
H34 H 1.208988 0.756038 0.857673 0.047 Uiso 1 1 calc R U . . .
C23 C 1.2204(2) 0.4266(2) 0.73716(18) 0.0249(6) Uani 1 1 d . . . . .
H35 H 1.279967 0.473759 0.777425 0.030 Uiso 1 1 calc R U . . .
H36 H 1.244415 0.401475 0.688805 0.030 Uiso 1 1 calc R U . . .
C24 C 1.1849(3) 0.3406(2) 0.7637(2) 0.0363(8) Uani 1 1 d . . . . .
H37 H 1.156502 0.363836 0.809560 0.054 Uiso 1 1 calc R U . . .
H38 H 1.243762 0.313027 0.776989 0.054 Uiso 1 1 calc R U . . .
H39 H 1.131500 0.289673 0.721674 0.054 Uiso 1 1 calc R U . . .
B1 B 0.5522(2) 0.1739(2) 0.79428(18) 0.0180(6) Uani 1 1 d . . . . .
C37 C 0.4858(2) 0.22245(19) 0.85658(16) 0.0187(6) Uani 1 1 d . . . . .
C38 C 0.5356(2) 0.2988(2) 0.92673(16) 0.0198(6) Uani 1 1 d . . . . .
H46 H 0.607324 0.326350 0.935660 0.024 Uiso 1 1 calc R U . . .
C39 C 0.4833(2) 0.3355(2) 0.98364(16) 0.0211(6) Uani 1 1 d . . . . .
C40 C 0.3791(2) 0.2957(2) 0.97404(17) 0.0242(6) Uani 1 1 d . . . . .
H47 H 0.343258 0.320671 1.012966 0.029 Uiso 1 1 calc R U . . .
C41 C 0.3290(2) 0.2184(2) 0.90587(17) 0.0236(6) Uani 1 1 d . . . . .
C42 C 0.3815(2) 0.1831(2) 0.84843(16) 0.0205(6) Uani 1 1 d . . . . .
H48 H 0.344984 0.130369 0.802127 0.025 Uiso 1 1 calc R U . . .
C43 C 0.5385(2) 0.4172(2) 1.05736(17) 0.0257(6) Uani 1 1 d . . . . .
F1 F 0.48697(15) 0.48873(13) 1.07626(10) 0.0320(4) Uani 1 1 d . . . . .
F2 F 0.55150(17) 0.38627(14) 1.11891(10) 0.0402(5) Uani 1 1 d . . . . .
F3 F 0.63294(14) 0.46141(14) 1.05551(10) 0.0340(4) Uani 1 1 d . . . . .
C44 C 0.2183(3) 0.1699(2) 0.8953(2) 0.0329(7) Uani 1 1 d . . . . .
F4 F 0.20819(18) 0.0919(2) 0.91714(18) 0.0694(8) Uani 1 1 d . . . . .
F5 F 0.16557(18) 0.2297(2) 0.93246(18) 0.0765(9) Uani 1 1 d . . . . .
F6 F 0.16576(16) 0.1359(2) 0.82093(14) 0.0627(7) Uani 1 1 d . . . . .
C45 C 0.4771(2) 0.1047(2) 0.70969(15) 0.0180(6) Uani 1 1 d . . . . .
C46 C 0.3995(2) 0.1399(2) 0.67396(16) 0.0210(6) Uani 1 1 d . . . . .
H49 H 0.387851 0.201827 0.701782 0.025 Uiso 1 1 calc R U . . .
C47 C 0.3394(2) 0.0881(2) 0.59976(17) 0.0247(6) Uani 1 1 d . . . . .
C48 C 0.3556(2) -0.0013(2) 0.55598(17) 0.0268(6) Uani 1 1 d . . . . .
H50 H 0.314969 -0.036869 0.504786 0.032 Uiso 1 1 calc R U . . .
C49 C 0.4331(2) -0.0371(2) 0.58937(17) 0.0241(6) Uani 1 1 d . . . . .
C50 C 0.4913(2) 0.0139(2) 0.66479(16) 0.0211(6) Uani 1 1 d . . . . .
H51 H 0.542265 -0.013630 0.686573 0.025 Uiso 1 1 calc R U . . .
C51 C 0.2537(2) 0.1275(2) 0.56756(18) 0.0300(7) Uani 1 1 d . . . . .
F7 F 0.27821(17) 0.22431(18) 0.5846(2) 0.0742(9) Uani 1 1 d . . . . .
F8 F 0.17318(17) 0.11740(19) 0.59934(18) 0.0638(7) Uani 1 1 d . . . . .
F9 F 0.2178(3) 0.0860(4) 0.49363(14) 0.146(2) Uani 1 1 d . . . . .
C52 C 0.4516(3) -0.1342(2) 0.54483(18) 0.0345(8) Uani 1 1 d . . . . .
F10 F 0.4056(3) -0.20702(16) 0.56398(15) 0.0815(10) Uani 1 1 d . . . . .
F11 F 0.41948(16) -0.15983(15) 0.46795(10) 0.0409(5) Uani 1 1 d . . . . .
F12 F 0.5529(2) -0.13379(19) 0.55685(13) 0.0655(8) Uani 1 1 d . . . . .
C53 C 0.6321(2) 0.2541(2) 0.77322(15) 0.0189(6) Uani 1 1 d . . . . .
C54 C 0.6973(2) 0.2182(2) 0.72521(17) 0.0226(6) Uani 1 1 d . . . . .
H52 H 0.694905 0.149648 0.708535 0.027 Uiso 1 1 calc R U . . .
C55 C 0.7648(2) 0.2782(2) 0.70110(17) 0.0246(6) Uani 1 1 d . . . . .
C56 C 0.7705(2) 0.3787(2) 0.72420(17) 0.0256(6) Uani 1 1 d . . . . .
H53 H 0.817131 0.420563 0.708355 0.031 Uiso 1 1 calc R U . . .
C57 C 0.7067(2) 0.4164(2) 0.77089(17) 0.0228(6) Uani 1 1 d . . . . .
C58 C 0.6383(2) 0.3554(2) 0.79475(16) 0.0200(6) Uani 1 1 d . . . . .
H54 H 0.594917 0.383384 0.826391 0.024 Uiso 1 1 calc R U . . .
C59 C 0.8325(2) 0.2367(2) 0.6501(2) 0.0327(7) Uani 1 1 d . . . . .
F15 F 0.93267(15) 0.27326(17) 0.68421(14) 0.0521(6) Uani 1 1 d . . . . .
F14 F 0.81591(16) 0.13860(14) 0.62702(13) 0.0435(5) Uani 1 1 d . . . . .
C60 C 0.7166(2) 0.5251(2) 0.79736(19) 0.0305(7) Uani 1 1 d . . . . .
F18 F 0.6451(2) 0.55451(15) 0.83379(16) 0.0645(8) Uani 1 1 d . . . . .
F17 F 0.8094(2) 0.57468(16) 0.84255(16) 0.0667(8) Uani 1 1 d . . . . .
F16 F 0.70857(19) 0.55967(15) 0.73810(13) 0.0485(5) Uani 1 1 d . . . . .
C61 C 0.6147(2) 0.1116(2) 0.83810(15) 0.0200(6) Uani 1 1 d . . . . .
C62 C 0.7197(2) 0.1410(2) 0.87302(16) 0.0250(6) Uani 1 1 d . . . . .
H55 H 0.760365 0.195912 0.866318 0.030 Uiso 1 1 calc R U . . .
C63 C 0.7673(3) 0.0921(2) 0.91778(17) 0.0326(8) Uani 1 1 d . . . . .
C64 C 0.7108(3) 0.0129(3) 0.92953(18) 0.0377(8) Uani 1 1 d . . . . .
H56 H 0.742996 -0.019563 0.960510 0.045 Uiso 1 1 calc R U . . .
C65 C 0.6062(3) -0.0184(2) 0.89534(19) 0.0357(8) Uani 1 1 d . . . . .
C66 C 0.5593(3) 0.0299(2) 0.85021(17) 0.0256(6) Uani 1 1 d . . . . .
H57 H 0.487456 0.006726 0.826915 0.031 Uiso 1 1 calc R U . . .
C67 C 0.8799(3) 0.1280(3) 0.9535(2) 0.0478(11) Uani 1 1 d . . . . .
F19 F 0.93419(19) 0.1372(3) 0.90307(17) 0.1048(14) Uani 1 1 d . . . . .
F20 F 0.90492(18) 0.21384(16) 1.01091(14) 0.0606(7) Uani 1 1 d . . . . .
F21 F 0.9194(3) 0.0662(2) 0.9830(2) 0.1107(15) Uani 1 1 d . . . . .
C68 C 0.5479(4) -0.1035(3) 0.9090(3) 0.0551(11) Uani 1 1 d . . . . .
F23 F 0.5924(2) -0.18112(17) 0.89395(16) 0.0670(7) Uani 1 1 d . . . . .
F22 F 0.5462(4) -0.0863(2) 0.9836(2) 0.1097(14) Uani 1 1 d . . . . .
F24 F 0.4564(3) -0.1371(3) 0.8661(3) 0.1175(12) Uani 1 1 d . U . . .
C69 C 0.8965(3) 0.4398(3) 0.9590(2) 0.0540(11) Uani 1 1 d . . . . .
H58 H 0.832655 0.425360 0.918374 0.065 Uiso 1 1 calc R U . . .
H59 H 0.887038 0.391457 0.985968 0.065 Uiso 1 1 calc R U . . .
C70 C 0.9127(4) 0.5424(3) 1.0169(3) 0.0583(11) Uani 1 1 d . . . . .
H60 H 0.853673 0.545684 1.042102 0.070 Uiso 1 1 calc R U . . .
H61 H 0.914566 0.590034 0.988899 0.070 Uiso 1 1 calc R U . . .
C71 C 1.0129(4) 0.5719(3) 1.0794(3) 0.0571(11) Uani 1 1 d . . . . .
H62 H 1.023538 0.641238 1.113568 0.069 Uiso 1 1 calc R U . . .
H63 H 1.008288 0.529772 1.111940 0.069 Uiso 1 1 calc R U . . .
C36A C 1.0124(8) 0.9143(8) 0.8550(6) 0.031(3) Uani 0.305(9) 1 d . . P B 2
H43A H 1.063599 0.874489 0.845812 0.047 Uiso 0.305(9) 1 calc R U P B 2
H44A H 1.033543 0.961530 0.908392 0.047 Uiso 0.305(9) 1 calc R U P B 2
H45A H 1.007555 0.949985 0.818299 0.047 Uiso 0.305(9) 1 calc R U P B 2
S1 S 1.0735(4) 0.3555(3) 0.5775(2) 0.0139(9) Uani 0.452(10) 1 d . . P C 1
F13 F 0.81946(18) 0.25822(18) 0.58409(13) 0.0522(6) Uani 1 1 d . . . . .
S2 S 0.7434(7) 0.3627(7) 0.3656(6) 0.0192(19) Uani 0.247(10) 1 d . . P D 1
C10 C 0.7607(10) 0.3796(9) 0.3893(6) 0.025(3) Uani 0.69(3) 1 d . . P D 2
H2 H 0.725877 0.339164 0.337539 0.030 Uiso 0.69(3) 1 calc R U P D 2
C15 C 0.7089(7) 0.6748(7) 0.5656(5) 0.0190(19) Uani 0.82(3) 1 d . . P E 1
H3 H 0.663715 0.717343 0.562491 0.023 Uiso 0.82(3) 1 calc R U P E 1
S3 S 0.6872(9) 0.6947(8) 0.5631(5) 0.013(2) Uani 0.177(10) 1 d . . P E 2
C5 C 1.0521(10) 0.3759(10) 0.5781(7) 0.020(3) Uani 0.63(3) 1 d . . P C 2
H4 H 1.102377 0.337964 0.580095 0.024 Uiso 0.63(3) 1 calc R U P C 2
S4 S 0.9937(14) 0.6756(14) 0.7831(13) 0.020(4) Uani 0.125(11) 1 d . . P A 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'
B B 0.0013 0.0007 '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'
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
N2 C6 C7 108.7(2) . . ?
N2 C6 C5 120.8(6) . . ?
C7 C6 C5 130.5(6) . . ?
N2 C6 S1 135.4(3) . . ?
C7 C6 S1 115.9(3) . . ?
C8 C7 C6 106.9(3) . . ?
C8 C7 C25 127.7(3) . . ?
C6 C7 C25 125.3(3) . . ?
C7 C8 C9 107.4(2) . . ?
C7 C8 C27 127.4(3) . . ?
C9 C8 C27 125.1(3) . . ?
N2 C9 C10 122.8(5) . . ?
N2 C9 C8 108.1(2) . . ?
C10 C9 C8 129.0(5) . . ?
N2 C9 S2 136.7(4) . . ?
C8 C9 S2 115.2(4) . . ?
N3 C11 C10 122.0(5) . . ?
N3 C11 C12 112.4(2) . . ?
C10 C11 C12 125.6(5) . . ?
N3 C11 S2 136.8(4) . . ?
C12 C11 S2 110.8(4) . . ?
C13 C12 C11 105.8(2) . . ?
C13 C12 C29 128.9(3) . . ?
C11 C12 C29 125.3(3) . . ?
C12 C13 C14 105.6(2) . . ?
C12 C13 C31 128.2(3) . . ?
C14 C13 C31 126.1(3) . . ?
N3 C14 C15 121.9(5) . . ?
N3 C14 C13 112.1(2) . . ?
C15 C14 C13 125.9(5) . . ?
N3 C14 S3 136.7(4) . . ?
C13 C14 S3 111.2(4) . . ?
N4 C16 C15 122.5(5) . . ?
N4 C16 C17 107.9(2) . . ?
C15 C16 C17 129.6(5) . . ?
N4 C16 S3 136.8(4) . . ?
C17 C16 S3 115.4(4) . . ?
C18 C17 C16 107.2(2) . . ?
C18 C17 C33 127.2(3) . . ?
C16 C17 C33 125.6(3) . . ?
C17 C18 C19 107.5(2) . . ?
C17 C18 C35 127.1(3) . . ?
C19 C18 C35 125.4(3) . . ?
N4 C19 C20 124.3(4) . . ?
N4 C19 C18 107.8(2) . . ?
C20 C19 C18 127.8(4) . . ?
N4 C19 S4 138.5(8) . . ?
C18 C19 S4 113.5(8) . . ?
C1 C20 C19 132.1(7) . . ?
C1 C20 H1 114.0 . . ?
C19 C20 H1 114.0 . . ?
N1 C1 C20 123.6(5) . . ?
N1 C1 C2 112.0(2) . . ?
C20 C1 C2 124.3(5) . . ?
N1 C1 S4 136.2(7) . . ?
C2 C1 S4 111.7(7) . . ?
C3 C2 C1 106.0(2) . . ?
C3 C2 C21 128.4(3) . . ?
C1 C2 C21 125.6(3) . . ?
C2 C3 C4 104.9(2) . . ?
C2 C3 C23 128.2(3) . . ?
C4 C3 C23 126.8(3) . . ?
N1 C4 C5 120.5(6) . . ?
N1 C4 C3 113.7(2) . . ?
C5 C4 C3 125.8(6) . . ?
N1 C4 S1 133.7(3) . . ?
C3 C4 S1 112.6(3) . . ?
C6 N2 C9 108.9(2) . . ?
C6 N2 H64 125.6 . . ?
C9 N2 H64 125.6 . . ?
C11 N3 C14 104.1(2) . . ?
C16 N4 C19 109.6(2) . . ?
C16 N4 H65 125.2 . . ?
C19 N4 H65 125.2 . . ?
C4 N1 C1 103.3(2) . . ?
C7 C25 C26 111.7(3) . . ?
C7 C25 H5 109.3 . . ?
C26 C25 H5 109.3 . . ?
C7 C25 H6 109.3 . . ?
C26 C25 H6 109.3 . . ?
H5 C25 H6 107.9 . . ?
C25 C26 H7 109.5 . . ?
C25 C26 H8 109.5 . . ?
H7 C26 H8 109.5 . . ?
C25 C26 H9 109.5 . . ?
H7 C26 H9 109.5 . . ?
H8 C26 H9 109.5 . . ?
C8 C27 C28 114.1(3) . . ?
C8 C27 H10 108.7 . . ?
C28 C27 H10 108.7 . . ?
C8 C27 H11 108.7 . . ?
C28 C27 H11 108.7 . . ?
H10 C27 H11 107.6 . . ?
C27 C28 H12 109.5 . . ?
C27 C28 H13 109.5 . . ?
H12 C28 H13 109.5 . . ?
C27 C28 H14 109.5 . . ?
H12 C28 H14 109.5 . . ?
H13 C28 H14 109.5 . . ?
C12 C29 C30 112.1(2) . . ?
C12 C29 H15 109.2 . . ?
C30 C29 H15 109.2 . . ?
C12 C29 H16 109.2 . . ?
C30 C29 H16 109.2 . . ?
H15 C29 H16 107.9 . . ?
C29 C30 H17 109.5 . . ?
C29 C30 H18 109.5 . . ?
H17 C30 H18 109.5 . . ?
C29 C30 H19 109.5 . . ?
H17 C30 H19 109.5 . . ?
H18 C30 H19 109.5 . . ?
C13 C31 C32 112.5(2) . . ?
C13 C31 H20 109.1 . . ?
C32 C31 H20 109.1 . . ?
C13 C31 H21 109.1 . . ?
C32 C31 H21 109.1 . . ?
H20 C31 H21 107.8 . . ?
C31 C32 H22 109.5 . . ?
C31 C32 H23 109.5 . . ?
H22 C32 H23 109.5 . . ?
C31 C32 H24 109.5 . . ?
H22 C32 H24 109.5 . . ?
H23 C32 H24 109.5 . . ?
C17 C33 C34 112.1(3) . . ?
C17 C33 H25 109.2 . . ?
C34 C33 H25 109.2 . . ?
C17 C33 H26 109.2 . . ?
C34 C33 H26 109.2 . . ?
H25 C33 H26 107.9 . . ?
C33 C34 H27 109.5 . . ?
C33 C34 H28 109.5 . . ?
H27 C34 H28 109.5 . . ?
C33 C34 H29 109.5 . . ?
H27 C34 H29 109.5 . . ?
H28 C34 H29 109.5 . . ?
C36A C35 C18 112.3(5) . . ?
C18 C35 C36 112.8(3) . . ?
C18 C35 H40 109.0 . . ?
C36 C35 H40 109.0 . . ?
C18 C35 H41 109.0 . . ?
C36 C35 H41 109.0 . . ?
H40 C35 H41 107.8 . . ?
C36A C35 H41A 109.1 . . ?
C18 C35 H41A 109.1 . . ?
C36A C35 H42A 109.1 . . ?
C18 C35 H42A 109.1 . . ?
H41A C35 H42A 107.9 . . ?
C35 C36 H43 109.5 . . ?
C35 C36 H44 109.5 . . ?
H43 C36 H44 109.5 . . ?
C35 C36 H45 109.5 . . ?
H43 C36 H45 109.5 . . ?
H44 C36 H45 109.5 . . ?
C2 C21 C22 114.0(2) . . ?
C2 C21 H30 108.8 . . ?
C22 C21 H30 108.8 . . ?
C2 C21 H31 108.8 . . ?
C22 C21 H31 108.8 . . ?
H30 C21 H31 107.6 . . ?
C21 C22 H32 109.5 . . ?
C21 C22 H33 109.5 . . ?
H32 C22 H33 109.5 . . ?
C21 C22 H34 109.5 . . ?
H32 C22 H34 109.5 . . ?
H33 C22 H34 109.5 . . ?
C3 C23 C24 113.9(2) . . ?
C3 C23 H35 108.8 . . ?
C24 C23 H35 108.8 . . ?
C3 C23 H36 108.8 . . ?
C24 C23 H36 108.8 . . ?
H35 C23 H36 107.7 . . ?
C23 C24 H37 109.5 . . ?
C23 C24 H38 109.5 . . ?
H37 C24 H38 109.5 . . ?
C23 C24 H39 109.5 . . ?
H37 C24 H39 109.5 . . ?
H38 C24 H39 109.5 . . ?
C45 B1 C37 111.8(2) . . ?
C45 B1 C53 103.5(2) . . ?
C37 B1 C53 114.8(2) . . ?
C45 B1 C61 113.0(2) . . ?
C37 B1 C61 102.8(2) . . ?
C53 B1 C61 111.3(2) . . ?
C42 C37 C38 116.0(3) . . ?
C42 C37 B1 122.9(2) . . ?
C38 C37 B1 120.6(2) . . ?
C39 C38 C37 122.0(3) . . ?
C39 C38 H46 119.0 . . ?
C37 C38 H46 119.0 . . ?
C38 C39 C40 121.0(3) . . ?
C38 C39 C43 120.6(3) . . ?
C40 C39 C43 118.4(3) . . ?
C41 C40 C39 117.9(3) . . ?
C41 C40 H47 121.1 . . ?
C39 C40 H47 121.1 . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 C44 119.4(3) . . ?
C42 C41 C44 119.7(3) . . ?
C37 C42 C41 122.3(3) . . ?
C37 C42 H48 118.9 . . ?
C41 C42 H48 118.9 . . ?
F3 C43 F1 106.2(2) . . ?
F3 C43 F2 106.3(2) . . ?
F1 C43 F2 105.3(2) . . ?
F3 C43 C39 113.6(2) . . ?
F1 C43 C39 112.6(2) . . ?
F2 C43 C39 112.2(2) . . ?
F4 C44 F5 108.3(3) . . ?
F4 C44 F6 104.7(3) . . ?
F5 C44 F6 104.5(3) . . ?
F4 C44 C41 112.4(3) . . ?
F5 C44 C41 113.5(3) . . ?
F6 C44 C41 112.8(3) . . ?
C50 C45 C46 115.6(2) . . ?
C50 C45 B1 124.0(2) . . ?
C46 C45 B1 120.1(2) . . ?
C47 C46 C45 122.5(3) . . ?
C47 C46 H49 118.7 . . ?
C45 C46 H49 118.7 . . ?
C46 C47 C48 120.8(3) . . ?
C46 C47 C51 119.3(3) . . ?
C48 C47 C51 119.8(3) . . ?
C49 C48 C47 117.9(3) . . ?
C49 C48 H50 121.1 . . ?
C47 C48 H50 121.1 . . ?
C48 C49 C50 121.1(3) . . ?
C48 C49 C52 119.5(3) . . ?
C50 C49 C52 119.3(3) . . ?
C49 C50 C45 122.0(3) . . ?
C49 C50 H51 119.0 . . ?
C45 C50 H51 119.0 . . ?
F9 C51 F7 108.8(3) . . ?
F9 C51 F8 105.9(3) . . ?
F7 C51 F8 101.0(3) . . ?
F9 C51 C47 113.9(3) . . ?
F7 C51 C47 113.6(3) . . ?
F8 C51 C47 112.7(3) . . ?
F10 C52 F11 106.6(3) . . ?
F10 C52 F12 106.8(3) . . ?
F11 C52 F12 104.8(3) . . ?
F10 C52 C49 112.5(3) . . ?
F11 C52 C49 113.6(3) . . ?
F12 C52 C49 111.9(3) . . ?
C58 C53 C54 115.7(2) . . ?
C58 C53 B1 126.5(2) . . ?
C54 C53 B1 117.8(2) . . ?
C55 C54 C53 122.9(3) . . ?
C55 C54 H52 118.5 . . ?
C53 C54 H52 118.5 . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 C59 121.0(3) . . ?
C56 C55 C59 118.7(3) . . ?
C57 C56 C55 118.3(3) . . ?
C57 C56 H53 120.9 . . ?
C55 C56 H53 120.9 . . ?
C56 C57 C58 121.2(3) . . ?
C56 C57 C60 117.4(3) . . ?
C58 C57 C60 121.3(3) . . ?
C53 C58 C57 121.6(3) . . ?
C53 C58 H54 119.2 . . ?
C57 C58 H54 119.2 . . ?
F15 C59 F14 107.3(3) . . ?
F15 C59 F13 105.0(3) . . ?
F14 C59 F13 105.5(3) . . ?
F15 C59 C55 112.4(3) . . ?
F14 C59 C55 113.8(3) . . ?
F13 C59 C55 112.3(3) . . ?
F18 C60 F17 108.9(3) . . ?
F18 C60 F16 104.8(3) . . ?
F17 C60 F16 103.7(3) . . ?
F18 C60 C57 114.1(3) . . ?
F17 C60 C57 112.1(3) . . ?
F16 C60 C57 112.6(3) . . ?
C62 C61 C66 116.0(3) . . ?
C62 C61 B1 124.0(3) . . ?
C66 C61 B1 119.5(3) . . ?
C61 C62 C63 122.0(3) . . ?
C61 C62 H55 119.0 . . ?
C63 C62 H55 119.0 . . ?
C64 C63 C62 120.8(3) . . ?
C64 C63 C67 120.3(3) . . ?
C62 C63 C67 118.9(3) . . ?
C63 C64 C65 118.7(3) . . ?
C63 C64 H56 120.7 . . ?
C65 C64 H56 120.7 . . ?
C64 C65 C66 120.4(3) . . ?
C64 C65 C68 117.4(3) . . ?
C66 C65 C68 122.2(4) . . ?
C65 C66 C61 122.1(3) . . ?
C65 C66 H57 118.9 . . ?
C61 C66 H57 118.9 . . ?
F19 C67 F20 106.8(4) . . ?
F19 C67 F21 103.8(4) . . ?
F20 C67 F21 105.7(3) . . ?
F19 C67 C63 112.6(3) . . ?
F20 C67 C63 113.9(3) . . ?
F21 C67 C63 113.2(4) . . ?
F24 C68 F22 110.5(5) . . ?
F24 C68 F23 104.8(4) . . ?
F22 C68 F23 101.2(3) . . ?
F24 C68 C65 113.3(3) . . ?
F22 C68 C65 113.3(4) . . ?
F23 C68 C65 112.8(4) . . ?
C70 C69 C71 112.0(4) . 2_767 ?
C70 C69 H58 109.2 . . ?
C71 C69 H58 109.2 2_767 . ?
C70 C69 H59 109.2 . . ?
C71 C69 H59 109.2 2_767 . ?
H58 C69 H59 107.9 . . ?
C69 C70 C71 112.2(4) . . ?
C69 C70 H60 109.2 . . ?
C71 C70 H60 109.2 . . ?
C69 C70 H61 109.2 . . ?
C71 C70 H61 109.2 . . ?
H60 C70 H61 107.9 . . ?
C69 C71 C70 109.6(4) 2_767 . ?
C69 C71 H62 109.7 2_767 . ?
C70 C71 H62 109.7 . . ?
C69 C71 H63 109.7 2_767 . ?
C70 C71 H63 109.7 . . ?
H62 C71 H63 108.2 . . ?
C35 C36A H43A 109.5 . . ?
C35 C36A H44A 109.5 . . ?
H43A C36A H44A 109.5 . . ?
C35 C36A H45A 109.5 . . ?
H43A C36A H45A 109.5 . . ?
H44A C36A H45A 109.5 . . ?
C6 S1 C4 102.7(3) . . ?
C11 S2 C9 105.7(6) . . ?
C9 C10 C11 134.3(9) . . ?
C9 C10 H2 112.8 . . ?
C11 C10 H2 112.8 . . ?
C16 C15 C14 130.3(8) . . ?
C16 C15 H3 114.9 . . ?
C14 C15 H3 114.9 . . ?
C14 S3 C16 101.2(7) . . ?
C4 C5 C6 130.4(10) . . ?
C4 C5 H4 114.8 . . ?
C6 C5 H4 114.8 . . ?
C19 S4 C1 104.9(13) . . ?
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
C6 N2 1.361(4) . ?
C6 C7 1.434(4) . ?
C6 C5 1.457(13) . ?
C6 S1 1.665(5) . ?
C7 C8 1.377(4) . ?
C7 C25 1.496(4) . ?
C8 C9 1.432(4) . ?
C8 C27 1.500(4) . ?
C9 N2 1.371(4) . ?
C9 C10 1.375(13) . ?
C9 S2 1.618(9) . ?
C11 N3 1.358(4) . ?
C11 C10 1.415(13) . ?
C11 C12 1.463(4) . ?
C11 S2 1.608(9) . ?
C12 C13 1.357(4) . ?
C12 C29 1.501(4) . ?
C13 C14 1.465(4) . ?
C13 C31 1.503(4) . ?
C14 N3 1.368(4) . ?
C14 C15 1.403(9) . ?
C14 S3 1.634(11) . ?
C16 N4 1.364(4) . ?
C16 C15 1.389(10) . ?
C16 C17 1.437(4) . ?
C16 S3 1.644(11) . ?
C17 C18 1.374(4) . ?
C17 C33 1.499(4) . ?
C18 C19 1.431(4) . ?
C18 C35 1.500(4) . ?
C19 N4 1.366(4) . ?
C19 C20 1.392(11) . ?
C19 S4 1.571(18) . ?
C20 C1 1.385(11) . ?
C20 H1 0.9500 . ?
C1 N1 1.375(4) . ?
C1 C2 1.461(4) . ?
C1 S4 1.629(19) . ?
C2 C3 1.359(4) . ?
C2 C21 1.503(4) . ?
C3 C4 1.459(4) . ?
C3 C23 1.500(4) . ?
C4 N1 1.350(4) . ?
C4 C5 1.451(13) . ?
C4 S1 1.716(5) . ?
N2 H64 0.8800 . ?
N4 H65 0.8800 . ?
C25 C26 1.527(4) . ?
C25 H5 0.9900 . ?
C25 H6 0.9900 . ?
C26 H7 0.9800 . ?
C26 H8 0.9800 . ?
C26 H9 0.9800 . ?
C27 C28 1.530(4) . ?
C27 H10 0.9900 . ?
C27 H11 0.9900 . ?
C28 H12 0.9800 . ?
C28 H13 0.9800 . ?
C28 H14 0.9800 . ?
C29 C30 1.528(4) . ?
C29 H15 0.9900 . ?
C29 H16 0.9900 . ?
C30 H17 0.9800 . ?
C30 H18 0.9800 . ?
C30 H19 0.9800 . ?
C31 C32 1.530(4) . ?
C31 H20 0.9900 . ?
C31 H21 0.9900 . ?
C32 H22 0.9800 . ?
C32 H23 0.9800 . ?
C32 H24 0.9800 . ?
C33 C34 1.526(4) . ?
C33 H25 0.9900 . ?
C33 H26 0.9900 . ?
C34 H27 0.9800 . ?
C34 H28 0.9800 . ?
C34 H29 0.9800 . ?
C35 C36A 1.480(11) . ?
C35 C36 1.514(5) . ?
C35 H40 0.9900 . ?
C35 H41 0.9900 . ?
C35 H41A 0.9900 . ?
C35 H42A 0.9900 . ?
C36 H43 0.9800 . ?
C36 H44 0.9800 . ?
C36 H45 0.9800 . ?
C21 C22 1.533(4) . ?
C21 H30 0.9900 . ?
C21 H31 0.9900 . ?
C22 H32 0.9800 . ?
C22 H33 0.9800 . ?
C22 H34 0.9800 . ?
C23 C24 1.524(4) . ?
C23 H35 0.9900 . ?
C23 H36 0.9900 . ?
C24 H37 0.9800 . ?
C24 H38 0.9800 . ?
C24 H39 0.9800 . ?
B1 C45 1.634(4) . ?
B1 C37 1.643(4) . ?
B1 C53 1.643(4) . ?
B1 C61 1.643(4) . ?
C37 C42 1.393(4) . ?
C37 C38 1.401(4) . ?
C38 C39 1.389(4) . ?
C38 H46 0.9500 . ?
C39 C40 1.389(4) . ?
C39 C43 1.489(4) . ?
C40 C41 1.386(4) . ?
C40 H47 0.9500 . ?
C41 C42 1.394(4) . ?
C41 C44 1.497(4) . ?
C42 H48 0.9500 . ?
C43 F3 1.341(4) . ?
C43 F1 1.344(3) . ?
C43 F2 1.350(3) . ?
C44 F4 1.320(4) . ?
C44 F5 1.323(4) . ?
C44 F6 1.339(4) . ?
C45 C50 1.400(4) . ?
C45 C46 1.401(4) . ?
C46 C47 1.383(4) . ?
C46 H49 0.9500 . ?
C47 C48 1.388(4) . ?
C47 C51 1.496(4) . ?
C48 C49 1.386(4) . ?
C48 H50 0.9500 . ?
C49 C50 1.389(4) . ?
C49 C52 1.495(4) . ?
C50 H51 0.9500 . ?
C51 F9 1.287(4) . ?
C51 F7 1.326(4) . ?
C51 F8 1.329(4) . ?
C52 F10 1.319(4) . ?
C52 F11 1.333(4) . ?
C52 F12 1.348(4) . ?
C53 C58 1.398(4) . ?
C53 C54 1.405(4) . ?
C54 C55 1.384(4) . ?
C54 H52 0.9500 . ?
C55 C56 1.388(4) . ?
C55 C59 1.490(4) . ?
C56 C57 1.383(4) . ?
C56 H53 0.9500 . ?
C57 C58 1.398(4) . ?
C57 C60 1.493(4) . ?
C58 H54 0.9500 . ?
C59 F15 1.335(4) . ?
C59 F14 1.336(4) . ?
C59 F13 1.349(4) . ?
C60 F18 1.323(4) . ?
C60 F17 1.331(4) . ?
C60 F16 1.343(4) . ?
C61 C62 1.390(4) . ?
C61 C66 1.403(4) . ?
C62 C63 1.401(4) . ?
C62 H55 0.9500 . ?
C63 C64 1.377(5) . ?
C63 C67 1.486(5) . ?
C64 C65 1.383(5) . ?
C64 H56 0.9500 . ?
C65 C66 1.395(4) . ?
C65 C68 1.475(5) . ?
C66 H57 0.9500 . ?
C67 F19 1.305(6) . ?
C67 F20 1.323(4) . ?
C67 F21 1.334(4) . ?
C68 F24 1.277(6) . ?
C68 F22 1.333(5) . ?
C68 F23 1.351(5) . ?
C69 C70 1.512(6) . ?
C69 C71 1.523(7) 2_767 ?
C69 H58 0.9900 . ?
C69 H59 0.9900 . ?
C70 C71 1.529(6) . ?
C70 H60 0.9900 . ?
C70 H61 0.9900 . ?
C71 H62 0.9900 . ?
C71 H63 0.9900 . ?
C36A H43A 0.9800 . ?
C36A H44A 0.9800 . ?
C36A H45A 0.9800 . ?
C10 H2 0.9500 . ?
C15 H3 0.9500 . ?
C5 H4 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
N2 C6 C7 C8 -0.1(3) . . . . ?
C5 C6 C7 C8 178.5(7) . . . . ?
S1 C6 C7 C8 178.8(3) . . . . ?
N2 C6 C7 C25 -176.5(3) . . . . ?
C5 C6 C7 C25 2.1(8) . . . . ?
S1 C6 C7 C25 2.4(4) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C25 C7 C8 C9 176.5(3) . . . . ?
C6 C7 C8 C27 179.8(3) . . . . ?
C25 C7 C8 C27 -3.9(5) . . . . ?
C7 C8 C9 N2 -0.2(3) . . . . ?
C27 C8 C9 N2 -179.9(2) . . . . ?
C7 C8 C9 C10 -179.5(7) . . . . ?
C27 C8 C9 C10 0.9(8) . . . . ?
C7 C8 C9 S2 -179.7(4) . . . . ?
C27 C8 C9 S2 0.6(5) . . . . ?
N3 C11 C12 C13 0.7(3) . . . . ?
C10 C11 C12 C13 -178.2(7) . . . . ?
S2 C11 C12 C13 -178.1(4) . . . . ?
N3 C11 C12 C29 -176.5(2) . . . . ?
C10 C11 C12 C29 4.6(8) . . . . ?
S2 C11 C12 C29 4.7(5) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C29 C12 C13 C14 176.5(3) . . . . ?
C11 C12 C13 C31 -177.7(3) . . . . ?
C29 C12 C13 C31 -0.7(5) . . . . ?
C12 C13 C14 N3 0.3(3) . . . . ?
C31 C13 C14 N3 177.5(2) . . . . ?
C12 C13 C14 C15 -178.1(5) . . . . ?
C31 C13 C14 C15 -0.8(6) . . . . ?
C12 C13 C14 S3 -179.6(4) . . . . ?
C31 C13 C14 S3 -2.3(5) . . . . ?
N4 C16 C17 C18 -0.7(3) . . . . ?
C15 C16 C17 C18 179.0(5) . . . . ?
S3 C16 C17 C18 179.7(5) . . . . ?
N4 C16 C17 C33 177.1(3) . . . . ?
C15 C16 C17 C33 -3.2(7) . . . . ?
S3 C16 C17 C33 -2.4(6) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C33 C17 C18 C19 -177.4(3) . . . . ?
C16 C17 C18 C35 -179.5(3) . . . . ?
C33 C17 C18 C35 2.7(5) . . . . ?
C17 C18 C19 N4 0.1(3) . . . . ?
C35 C18 C19 N4 180.0(3) . . . . ?
C17 C18 C19 C20 179.4(7) . . . . ?
C35 C18 C19 C20 -0.7(8) . . . . ?
C17 C18 C19 S4 -176.9(8) . . . . ?
C35 C18 C19 S4 3.0(9) . . . . ?
N4 C19 C20 C1 0.9(15) . . . . ?
C18 C19 C20 C1 -178.3(8) . . . . ?
C19 C20 C1 N1 0.9(15) . . . . ?
C19 C20 C1 C2 178.2(8) . . . . ?
N1 C1 C2 C3 1.1(3) . . . . ?
C20 C1 C2 C3 -176.4(6) . . . . ?
S4 C1 C2 C3 -179.9(8) . . . . ?
N1 C1 C2 C21 -178.9(2) . . . . ?
C20 C1 C2 C21 3.5(7) . . . . ?
S4 C1 C2 C21 0.0(8) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C21 C2 C3 C4 178.7(3) . . . . ?
C1 C2 C3 C23 -179.7(3) . . . . ?
C21 C2 C3 C23 0.4(5) . . . . ?
C2 C3 C4 N1 1.3(3) . . . . ?
C23 C3 C4 N1 179.7(3) . . . . ?
C2 C3 C4 C5 -178.0(6) . . . . ?
C23 C3 C4 C5 0.4(7) . . . . ?
C2 C3 C4 S1 -177.8(3) . . . . ?
C23 C3 C4 S1 0.6(4) . . . . ?
C7 C6 N2 C9 0.0(3) . . . . ?
C5 C6 N2 C9 -178.8(6) . . . . ?
S1 C6 N2 C9 -178.7(3) . . . . ?
C10 C9 N2 C6 179.5(7) . . . . ?
C8 C9 N2 C6 0.2(3) . . . . ?
S2 C9 N2 C6 179.5(5) . . . . ?
C10 C11 N3 C14 178.4(6) . . . . ?
C12 C11 N3 C14 -0.5(3) . . . . ?
S2 C11 N3 C14 177.8(5) . . . . ?
C15 C14 N3 C11 178.5(5) . . . . ?
C13 C14 N3 C11 0.1(3) . . . . ?
S3 C14 N3 C11 179.9(6) . . . . ?
C15 C16 N4 C19 -179.0(5) . . . . ?
C17 C16 N4 C19 0.8(3) . . . . ?
S3 C16 N4 C19 -179.8(6) . . . . ?
C20 C19 N4 C16 -179.9(6) . . . . ?
C18 C19 N4 C16 -0.6(3) . . . . ?
S4 C19 N4 C16 175.3(11) . . . . ?
C5 C4 N1 C1 178.8(6) . . . . ?
C3 C4 N1 C1 -0.5(3) . . . . ?
S1 C4 N1 C1 178.3(3) . . . . ?
C20 C1 N1 C4 177.2(6) . . . . ?
C2 C1 N1 C4 -0.3(3) . . . . ?
S4 C1 N1 C4 -178.9(10) . . . . ?
C8 C7 C25 C26 -81.3(4) . . . . ?
C6 C7 C25 C26 94.4(4) . . . . ?
C7 C8 C27 C28 101.7(4) . . . . ?
C9 C8 C27 C28 -78.7(4) . . . . ?
C13 C12 C29 C30 -96.3(4) . . . . ?
C11 C12 C29 C30 80.2(4) . . . . ?
C12 C13 C31 C32 89.4(4) . . . . ?
C14 C13 C31 C32 -87.3(3) . . . . ?
C18 C17 C33 C34 83.2(4) . . . . ?
C16 C17 C33 C34 -94.2(3) . . . . ?
C17 C18 C35 C36A -106.1(6) . . . . ?
C19 C18 C35 C36A 74.0(6) . . . . ?
C17 C18 C35 C36 94.3(4) . . . . ?
C19 C18 C35 C36 -85.6(4) . . . . ?
C3 C2 C21 C22 100.4(3) . . . . ?
C1 C2 C21 C22 -79.5(4) . . . . ?
C2 C3 C23 C24 90.2(4) . . . . ?
C4 C3 C23 C24 -87.8(4) . . . . ?
C45 B1 C37 C42 21.3(4) . . . . ?
C53 B1 C37 C42 138.9(3) . . . . ?
C61 B1 C37 C42 -100.1(3) . . . . ?
C45 B1 C37 C38 -167.2(2) . . . . ?
C53 B1 C37 C38 -49.7(3) . . . . ?
C61 B1 C37 C38 71.4(3) . . . . ?
C42 C37 C38 C39 -2.2(4) . . . . ?
B1 C37 C38 C39 -174.2(2) . . . . ?
C37 C38 C39 C40 1.8(4) . . . . ?
C37 C38 C39 C43 -179.6(2) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C43 C39 C40 C41 -178.7(3) . . . . ?
C39 C40 C41 C42 -1.0(4) . . . . ?
C39 C40 C41 C44 176.6(3) . . . . ?
C38 C37 C42 C41 1.1(4) . . . . ?
B1 C37 C42 C41 172.8(3) . . . . ?
C40 C41 C42 C37 0.5(4) . . . . ?
C44 C41 C42 C37 -177.1(3) . . . . ?
C38 C39 C43 F3 12.2(4) . . . . ?
C40 C39 C43 F3 -169.2(2) . . . . ?
C38 C39 C43 F1 133.0(3) . . . . ?
C40 C39 C43 F1 -48.4(4) . . . . ?
C38 C39 C43 F2 -108.3(3) . . . . ?
C40 C39 C43 F2 70.2(3) . . . . ?
C40 C41 C44 F4 -93.6(4) . . . . ?
C42 C41 C44 F4 84.1(4) . . . . ?
C40 C41 C44 F5 29.7(4) . . . . ?
C42 C41 C44 F5 -152.6(3) . . . . ?
C40 C41 C44 F6 148.4(3) . . . . ?
C42 C41 C44 F6 -34.0(4) . . . . ?
C37 B1 C45 C50 -138.8(3) . . . . ?
C53 B1 C45 C50 97.1(3) . . . . ?
C61 B1 C45 C50 -23.5(4) . . . . ?
C37 B1 C45 C46 48.3(3) . . . . ?
C53 B1 C45 C46 -75.8(3) . . . . ?
C61 B1 C45 C46 163.6(2) . . . . ?
C50 C45 C46 C47 1.1(4) . . . . ?
B1 C45 C46 C47 174.5(3) . . . . ?
C45 C46 C47 C48 -1.9(4) . . . . ?
C45 C46 C47 C51 176.2(3) . . . . ?
C46 C47 C48 C49 0.7(4) . . . . ?
C51 C47 C48 C49 -177.4(3) . . . . ?
C47 C48 C49 C50 1.3(5) . . . . ?
C47 C48 C49 C52 178.7(3) . . . . ?
C48 C49 C50 C45 -2.1(4) . . . . ?
C52 C49 C50 C45 -179.5(3) . . . . ?
C46 C45 C50 C49 0.8(4) . . . . ?
B1 C45 C50 C49 -172.3(3) . . . . ?
C46 C47 C51 F9 165.8(4) . . . . ?
C48 C47 C51 F9 -16.1(5) . . . . ?
C46 C47 C51 F7 40.5(4) . . . . ?
C48 C47 C51 F7 -141.4(3) . . . . ?
C46 C47 C51 F8 -73.6(4) . . . . ?
C48 C47 C51 F8 104.5(3) . . . . ?
C48 C49 C52 F10 -97.2(4) . . . . ?
C50 C49 C52 F10 80.3(4) . . . . ?
C48 C49 C52 F11 24.1(4) . . . . ?
C50 C49 C52 F11 -158.4(3) . . . . ?
C48 C49 C52 F12 142.5(3) . . . . ?
C50 C49 C52 F12 -40.0(4) . . . . ?
C45 B1 C53 C58 113.2(3) . . . . ?
C37 B1 C53 C58 -8.9(4) . . . . ?
C61 B1 C53 C58 -125.1(3) . . . . ?
C45 B1 C53 C54 -62.9(3) . . . . ?
C37 B1 C53 C54 175.0(2) . . . . ?
C61 B1 C53 C54 58.8(3) . . . . ?
C58 C53 C54 C55 0.9(4) . . . . ?
B1 C53 C54 C55 177.4(3) . . . . ?
C53 C54 C55 C56 0.0(4) . . . . ?
C53 C54 C55 C59 -180.0(3) . . . . ?
C54 C55 C56 C57 -0.6(4) . . . . ?
C59 C55 C56 C57 179.4(3) . . . . ?
C55 C56 C57 C58 0.3(4) . . . . ?
C55 C56 C57 C60 177.9(3) . . . . ?
C54 C53 C58 C57 -1.2(4) . . . . ?
B1 C53 C58 C57 -177.4(3) . . . . ?
C56 C57 C58 C53 0.6(4) . . . . ?
C60 C57 C58 C53 -176.9(3) . . . . ?
C54 C55 C59 F15 -117.9(3) . . . . ?
C56 C55 C59 F15 62.1(4) . . . . ?
C54 C55 C59 F14 4.3(4) . . . . ?
C56 C55 C59 F14 -175.7(3) . . . . ?
C54 C55 C59 F13 124.0(3) . . . . ?
C56 C55 C59 F13 -56.0(4) . . . . ?
C56 C57 C60 F18 172.3(3) . . . . ?
C58 C57 C60 F18 -10.1(4) . . . . ?
C56 C57 C60 F17 -63.4(4) . . . . ?
C58 C57 C60 F17 114.2(3) . . . . ?
C56 C57 C60 F16 53.0(4) . . . . ?
C58 C57 C60 F16 -129.4(3) . . . . ?
C45 B1 C61 C62 133.5(3) . . . . ?
C37 B1 C61 C62 -105.9(3) . . . . ?
C53 B1 C61 C62 17.5(4) . . . . ?
C45 B1 C61 C66 -54.5(3) . . . . ?
C37 B1 C61 C66 66.1(3) . . . . ?
C53 B1 C61 C66 -170.5(2) . . . . ?
C66 C61 C62 C63 -0.1(4) . . . . ?
B1 C61 C62 C63 172.1(3) . . . . ?
C61 C62 C63 C64 -0.7(5) . . . . ?
C61 C62 C63 C67 -179.9(3) . . . . ?
C62 C63 C64 C65 0.9(5) . . . . ?
C67 C63 C64 C65 -179.9(3) . . . . ?
C63 C64 C65 C66 -0.3(5) . . . . ?
C63 C64 C65 C68 180.0(3) . . . . ?
C64 C65 C66 C61 -0.5(5) . . . . ?
C68 C65 C66 C61 179.2(3) . . . . ?
C62 C61 C66 C65 0.7(4) . . . . ?
B1 C61 C66 C65 -171.9(3) . . . . ?
C64 C63 C67 F19 129.0(4) . . . . ?
C62 C63 C67 F19 -51.8(4) . . . . ?
C64 C63 C67 F20 -109.1(4) . . . . ?
C62 C63 C67 F20 70.1(5) . . . . ?
C64 C63 C67 F21 11.7(5) . . . . ?
C62 C63 C67 F21 -169.1(3) . . . . ?
C64 C65 C68 F24 -169.7(4) . . . . ?
C66 C65 C68 F24 10.6(6) . . . . ?
C64 C65 C68 F22 63.4(5) . . . . ?
C66 C65 C68 F22 -116.3(4) . . . . ?
C64 C65 C68 F23 -50.8(5) . . . . ?
C66 C65 C68 F23 129.5(4) . . . . ?
C71 C69 C70 C71 -56.2(5) 2_767 . . . ?
C69 C70 C71 C69 54.9(5) . . . 2_767 ?
N2 C6 S1 C4 1.6(5) . . . . ?
C7 C6 S1 C4 -177.0(2) . . . . ?
N1 C4 S1 C6 -0.5(5) . . . . ?
C3 C4 S1 C6 178.3(2) . . . . ?
N3 C11 S2 C9 1.8(8) . . . . ?
C12 C11 S2 C9 -179.9(4) . . . . ?
N2 C9 S2 C11 0.1(8) . . . . ?
C8 C9 S2 C11 179.4(3) . . . . ?
N2 C9 C10 C11 0.3(16) . . . . ?
C8 C9 C10 C11 179.4(8) . . . . ?
N3 C11 C10 C9 1.2(16) . . . . ?
C12 C11 C10 C9 180.0(9) . . . . ?
N4 C16 C15 C14 1.2(11) . . . . ?
C17 C16 C15 C14 -178.5(5) . . . . ?
N3 C14 C15 C16 -2.7(11) . . . . ?
C13 C14 C15 C16 175.5(6) . . . . ?
N3 C14 S3 C16 -3.9(9) . . . . ?
C13 C14 S3 C16 175.9(4) . . . . ?
N4 C16 S3 C14 2.1(9) . . . . ?
C17 C16 S3 C14 -178.5(4) . . . . ?
N1 C4 C5 C6 -1.9(14) . . . . ?
C3 C4 C5 C6 177.3(7) . . . . ?
N2 C6 C5 C4 2.8(14) . . . . ?
C7 C6 C5 C4 -175.8(7) . . . . ?
N4 C19 S4 C1 8.2(17) . . . . ?
C18 C19 S4 C1 -176.1(6) . . . . ?
N1 C1 S4 C19 -5.7(17) . . . . ?
C2 C1 S4 C19 175.7(7) . . . . ?
