#------------------------------------------------------------------------------
#$Date: 2026-03-19 00:00:31 +0100 (Thu 19 de Mar de 2026) $
#$Revision: 305127 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/56/7135647.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_7135647
loop_
_publ_author_name
'Li, Jingwen'
'Zhang, Ziqi'
'Li, Zenghui'
'Wang, Jing'
'Xu, Changyuan'
'Xiong, Jie'
'Yue, Ling'
'Rao, Bin'
_publ_section_title
;
 D●--A Radicals Fabricated from Polychlorinated Trityl and
 Pyridinium Featuring a SOMO--LUMO Electronic Transition
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D6CC00928J
_journal_year                    2026
_chemical_formula_moiety         '2(C25 H13 Cl8 N), 2(C F3 O3 S), H2 O'
_chemical_formula_sum            'C52 H28 Cl16 F6 N2 O7 S2'
_chemical_formula_weight         1538.08
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2026-01-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-08 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                80.449(2)
_cell_angle_beta                 87.704(2)
_cell_angle_gamma                84.824(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1074(3)
_cell_length_b                   16.1060(7)
_cell_length_c                   24.0635(10)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      2.79
_cell_volume                     3085.0(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42875
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.296
_diffrn_reflns_theta_min         2.792
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.775
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6013
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1086 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.7984.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.043
_refine_diff_density_max         2.241
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         11140
_refine_ls_number_restraints     259
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0915
_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)+(0.0966P)²+23.3436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2283
_refine_ls_wR_factor_ref         0.2362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9257
_reflns_number_total             11140
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc00928j2.cif
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7135647
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.731
_shelx_estimated_absorpt_t_min   0.644
_olex2_refinement_description
;
1. Restrained distances
 C51A-F6 = C51A-F4 = C51A-F5
 1.33 with sigma of 0.02
 S2-O4 = S2-O6 = S2-O5
 1.44 with sigma of 0.02
 C51A-S2
 1.82 with sigma of 0.02
 C51A-O6
 2.56 with sigma of 0.04
 C51A-O4
 2.58 with sigma of 0.04
 C51A-O5
 2.57 with sigma of 0.04
 S2-O6 \\sim S2A-O5A
 with sigma of 0.02
 C51A-F6 \\sim C51-F5A
 with sigma of 0.02
 C51A-O6 \\sim C51-O5A
 with sigma of 0.04
 S2-O4 \\sim S2-O6 \\sim S2-O5
 with sigma of 0.02
 C51A-O4 \\sim C51A-O6 \\sim C51A-O5
 with sigma of 0.04
 C51A-F4 \\sim C51-F4A
 with sigma of 0.02
 O4-O6 \\sim O6-O5 \\sim O4-O5
 with sigma of 0.04
 O4-O6 \\sim O4A-O5A
 with sigma of 0.04
 O6-O5 \\sim O5A-O6A
 with sigma of 0.04
 C51A-F5 \\sim C51-F6A
 with sigma of 0.02
 C51A-S2 \\sim C51-S2A
 with sigma of 0.02
 S2-O4 \\sim S2A-O4A
 with sigma of 0.02
 S2-O5 \\sim S2A-O6A
 with sigma of 0.02
 C51A-O4 \\sim C51-O4A
 with sigma of 0.04
 C51A-F6 \\sim C51A-F4 \\sim C51A-F5
 with sigma of 0.02
 F6-F4 \\sim F4-F5 \\sim F5-F6
 with sigma of 0.04
 C51A-O5 \\sim C51-O6A
 with sigma of 0.04
 S2-F6 \\sim S2-F4 \\sim S2-F5
 with sigma of 0.04
 F6-F4 \\sim F5A-F4A
 with sigma of 0.04
 F6-S2 \\sim F5A-S2A
 with sigma of 0.04
 F6-F5 \\sim F5A-F6A
 with sigma of 0.04
 F4-S2 \\sim F4A-S2A
 with sigma of 0.04
 F5-S2 \\sim F6A-S2A
 with sigma of 0.04
 F4-F5 \\sim F4A-F6A
 with sigma of 0.04
 O4-O5 \\sim O4A-O6A
 with sigma of 0.04
2. Rigid bond restraints
 O6, C51A, F6, F4, F5, S2, O4, O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 F4A, F5A, C51, F6A, S2A, O4A, O5A, O6A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O6, C51A, F6, F4, F5, S2, O4, O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 O5A, F5A, C51, F4A, F6A, S2A, O4A, O6A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Others
 Sof(F5A)=Sof(C51)=Sof(F4A)=Sof(F6A)=Sof(S2A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=1-
 FVAR(1)
 Sof(C51A)=Sof(F6)=Sof(F4)=Sof(F5)=Sof(S2)=Sof(O4)=Sof(O6)=Sof(O5)=FVAR(1)
6.a Free rotating group:
 O7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C37(H37), C16(H16), C28(H28), C26(H26), C35(H35), C22(H22),
 C24(H24), C41(H41), C8(H8), C43(H43), C12(H12), C46(H46), C4(H4), C49(H49),
 C47(H47), C48(H48), C3(H3), C1(H1), C2(H2)
6.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C6(H6A,H6B,H6C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Cl5 Cl 0.8765(2) 0.15226(9) 0.78913(7) 0.0291(4) Uani 1 1 d . . . . .
Cl3 Cl 1.1334(2) 0.33621(10) 0.74510(7) 0.0295(4) Uani 1 1 d . . . . .
Cl14 Cl 1.1017(2) -0.25152(12) 0.91405(7) 0.0337(4) Uani 1 1 d . . . . .
Cl15 Cl 0.8627(2) -0.34268(10) 0.78746(8) 0.0339(4) Uani 1 1 d . . . . .
Cl2 Cl 0.7921(2) 0.42963(11) 0.92856(7) 0.0328(4) Uani 1 1 d . . . . .
Cl10 Cl 0.7703(2) -0.06890(11) 0.92812(7) 0.0353(4) Uani 1 1 d . . . . .
Cl12 Cl 0.4688(2) -0.21714(12) 0.83959(8) 0.0363(4) Uani 1 1 d . . . . .
Cl1 Cl 1.3275(2) 0.58110(11) 0.84578(8) 0.0348(4) Uani 1 1 d . . . . .
Cl7 Cl 1.1316(2) 0.22173(12) 0.90383(7) 0.0372(4) Uani 1 1 d . . . . .
Cl6 Cl 0.4782(2) 0.30986(12) 0.86221(8) 0.0347(4) Uani 1 1 d . . . . .
Cl13 Cl 0.6284(2) -0.42849(12) 1.02704(7) 0.0360(4) Uani 1 1 d . . . . .
Cl11 Cl 0.7026(2) -0.11498(11) 0.71088(7) 0.0375(4) Uani 1 1 d . . . . .
Cl4 Cl 0.6738(2) 0.48749(10) 0.77192(8) 0.0379(4) Uani 1 1 d . . . . .
Cl16 Cl 1.0877(2) -0.03921(10) 0.80679(9) 0.0390(4) Uani 1 1 d . . . . .
Cl9 Cl 0.3581(2) 0.13906(11) 0.79072(9) 0.0413(5) Uani 1 1 d . . . . .
S1 S 1.2654(3) -0.43084(12) 0.61359(8) 0.0398(5) Uani 1 1 d . . . . .
Cl8 Cl 0.6687(3) 0.07740(15) 1.03960(8) 0.0540(6) Uani 1 1 d . . . . .
F1 F 1.0850(9) -0.5588(4) 0.6161(3) 0.0753(18) Uani 1 1 d . . . . .
O3 O 1.2944(9) -0.4538(4) 0.6727(2) 0.0577(17) Uani 1 1 d . . . . .
C30 C 0.8036(8) 0.2615(4) 0.8837(3) 0.0215(13) Uani 1 1 d . . . . .
C13 C 0.8317(8) -0.1723(4) 0.8312(3) 0.0204(13) Uani 1 1 d . . . . .
C14 C 0.7831(8) -0.2348(4) 0.8791(3) 0.0217(13) Uani 1 1 d . . . . .
C18 C 0.5716(9) -0.3155(4) 0.9339(3) 0.0276(14) Uani 1 1 d . . . . .
H18 H 0.4594 -0.3285 0.9391 0.033 Uiso 1 1 calc R U . . .
C38 C 1.0977(8) 0.3989(4) 0.7971(3) 0.0220(13) Uani 1 1 d . . . . .
C39 C 0.7703(8) 0.3193(4) 0.7794(3) 0.0222(13) Uani 1 1 d . . . . .
C37 C 1.2064(8) 0.4591(4) 0.7986(3) 0.0223(13) Uani 1 1 d . . . . .
H37 H 1.2914 0.4680 0.7705 0.027 Uiso 1 1 calc R U . . .
C32 C 0.8483(8) 0.3215(4) 0.8333(3) 0.0199(13) Uani 1 1 d . . . . .
C20 C 0.7294(8) -0.0911(4) 0.8196(3) 0.0238(13) Uani 1 1 d . . . . .
C33 C 0.9658(8) 0.3845(4) 0.8366(3) 0.0213(13) Uani 1 1 d . . . . .
C44 C 0.7675(8) 0.2445(4) 0.7569(3) 0.0211(13) Uani 1 1 d . . . . .
O1 O 1.2292(10) -0.3422(4) 0.5951(3) 0.069(2) Uani 1 1 d . . . . .
C19 C 0.6200(8) -0.2568(4) 0.8884(3) 0.0223(13) Uani 1 1 d . . . . .
C34 C 0.9557(8) 0.4363(4) 0.8789(3) 0.0209(13) Uani 1 1 d . . . . .
C29 C 0.9241(8) 0.2134(4) 0.9190(3) 0.0237(13) Uani 1 1 d . . . . .
C31 C 0.6392(8) 0.2486(4) 0.8993(3) 0.0242(14) Uani 1 1 d . . . . .
C17 C 0.6901(9) -0.3543(4) 0.9713(3) 0.0255(14) Uani 1 1 d . . . . .
O2 O 1.3829(10) -0.4714(5) 0.5784(3) 0.073(2) Uani 1 1 d . . . . .
F2 F 1.0255(11) -0.4560(5) 0.5510(3) 0.099(3) Uani 1 1 d . . . . .
N2 N 0.5512(9) 0.3505(4) 0.5774(3) 0.0410(16) Uani 1 1 d . . . . .
C16 C 0.8524(9) -0.3356(4) 0.9647(3) 0.0272(15) Uani 1 1 d . . . . .
H16 H 0.9321 -0.3629 0.9910 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8991(8) -0.2770(4) 0.9196(3) 0.0240(13) Uani 1 1 d . . . . .
C36 C 1.1907(8) 0.5062(4) 0.8413(3) 0.0234(13) Uani 1 1 d . . . . .
C28 C 0.8837(9) 0.1574(4) 0.9662(3) 0.0289(15) Uani 1 1 d . . . . .
H28 H 0.9681 0.1262 0.9892 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7178(9) 0.1471(4) 0.9797(3) 0.0292(15) Uani 1 1 d . . . . .
C42 C 0.6089(9) 0.3131(4) 0.6785(3) 0.0274(14) Uani 1 1 d . . . . .
C26 C 0.5933(9) 0.1931(5) 0.9468(3) 0.0333(16) Uani 1 1 d . . . . .
H26 H 0.4799 0.1867 0.9566 0.040 Uiso 1 1 calc R U . . .
C35 C 1.0650(8) 0.4949(4) 0.8827(3) 0.0255(14) Uani 1 1 d . . . . .
H35 H 1.0558 0.5270 0.9126 0.031 Uiso 1 1 calc R U . . .
C22 C 0.5676(9) 0.0263(4) 0.8545(3) 0.0297(15) Uani 1 1 d . . . . .
H22 H 0.5360 0.0562 0.8847 0.036 Uiso 1 1 calc R U . . .
C24 C 0.5514(9) 0.0112(4) 0.7570(3) 0.0309(16) Uani 1 1 d . . . . .
H24 H 0.5089 0.0309 0.7205 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6790(8) -0.0435(4) 0.8623(3) 0.0264(14) Uani 1 1 d . . . . .
C9 C 1.0892(8) -0.1292(4) 0.7765(3) 0.0267(14) Uani 1 1 d . . . . .
C11 C 1.0004(9) -0.2641(4) 0.7709(3) 0.0279(15) Uani 1 1 d . . . . .
C41 C 0.6100(9) 0.3894(4) 0.6984(3) 0.0285(15) Uani 1 1 d . . . . .
H41 H 0.5558 0.4396 0.6784 0.034 Uiso 1 1 calc R U . . .
C40 C 0.6898(9) 0.3915(4) 0.7472(3) 0.0269(14) Uani 1 1 d . . . . .
C8 C 1.2134(10) -0.1421(4) 0.7370(3) 0.0306(16) Uani 1 1 d . . . . .
H8 H 1.2863 -0.0993 0.7248 0.037 Uiso 1 1 calc R U . . .
C43 C 0.6879(9) 0.2401(4) 0.7082(3) 0.0272(14) Uani 1 1 d . . . . .
H43 H 0.6871 0.1877 0.6951 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6615(9) -0.0578(5) 0.7663(3) 0.0285(15) Uani 1 1 d . . . . .
C12 C 1.1263(9) -0.2795(5) 0.7334(3) 0.0332(16) Uani 1 1 d . . . . .
H12 H 1.1409 -0.3320 0.7200 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5024(9) 0.0522(4) 0.8019(3) 0.0292(15) Uani 1 1 d . . . . .
C10 C 0.9719(9) -0.1883(4) 0.7939(3) 0.0262(14) Uani 1 1 d . . . . .
C7 C 1.2329(9) -0.2167(5) 0.7150(3) 0.0289(15) Uani 1 1 d . . . . .
N1 N 1.3855(11) -0.1867(6) 0.6254(3) 0.062(2) Uani 1 1 d . . . . .
F3 F 0.9531(8) -0.4470(6) 0.6349(4) 0.116(3) Uani 1 1 d . . . . .
C45 C 0.5085(9) 0.3084(5) 0.6283(3) 0.0327(16) Uani 1 1 d . . . . .
C46 C 0.3720(10) 0.2624(6) 0.6330(3) 0.0421(19) Uani 1 1 d . . . . .
H46 H 0.3447 0.2301 0.6683 0.051 Uiso 1 1 calc R U . . .
C5 C 1.3748(10) -0.2339(5) 0.6764(3) 0.0384(18) Uani 1 1 d . . . . .
C4 C 1.4992(10) -0.2952(6) 0.6926(3) 0.044(2) Uani 1 1 d . . . . .
H4 H 1.4904 -0.3307 0.7281 0.052 Uiso 1 1 calc R U . . .
C49 C 0.4583(13) 0.3520(7) 0.5317(4) 0.056(3) Uani 1 1 d . . . . .
H49 H 0.4911 0.3817 0.4961 0.067 Uiso 1 1 calc R U . . .
C47 C 0.2748(12) 0.2624(7) 0.5877(4) 0.055(2) Uani 1 1 d . . . . .
H47 H 0.1814 0.2301 0.5912 0.066 Uiso 1 1 calc R U . . .
C50 C 0.7032(13) 0.3949(7) 0.5687(4) 0.058(3) Uani 1 1 d . . . . .
H50A H 0.7882 0.3649 0.5942 0.088 Uiso 1 1 calc R U . . .
H50B H 0.6795 0.4526 0.5765 0.088 Uiso 1 1 calc R U . . .
H50C H 0.7432 0.3966 0.5296 0.088 Uiso 1 1 calc R U . . .
C48 C 0.3158(13) 0.3102(7) 0.5371(4) 0.062(3) Uani 1 1 d . . . . .
H48 H 0.2460 0.3144 0.5057 0.074 Uiso 1 1 calc R U . . .
C52 C 1.0725(13) -0.4756(6) 0.6038(4) 0.056(2) Uani 1 1 d . . . . .
C3 C 1.6377(12) -0.3064(8) 0.6583(4) 0.064(3) Uani 1 1 d . . . . .
H3 H 1.7238 -0.3492 0.6696 0.077 Uiso 1 1 calc R U . . .
C1 C 1.5216(17) -0.1953(8) 0.5914(4) 0.075(3) Uani 1 1 d . . . . .
H1 H 1.5281 -0.1595 0.5560 0.090 Uiso 1 1 calc R U . . .
C2 C 1.6466(15) -0.2534(9) 0.6072(5) 0.074(3) Uani 1 1 d . . . . .
H2 H 1.7415 -0.2583 0.5831 0.089 Uiso 1 1 calc R U . . .
C6 C 1.240(2) -0.1260(9) 0.6049(5) 0.124(7) Uani 1 1 d . . . . .
H6A H 1.1393 -0.1443 0.6252 0.186 Uiso 1 1 calc R U . . .
H6B H 1.2282 -0.1249 0.5645 0.186 Uiso 1 1 calc R U . . .
H6C H 1.2590 -0.0693 0.6118 0.186 Uiso 1 1 calc R U . . .
C51A C 0.9333(19) 0.0498(10) 0.6018(7) 0.166(6) Uani 0.682(9) 1 d D U P A 1
F6 F 1.060(2) 0.0697(9) 0.5663(8) 0.211(9) Uani 0.682(9) 1 d D U P A 1
F4 F 0.913(2) -0.0332(9) 0.6026(10) 0.211(8) Uani 0.682(9) 1 d D U P A 1
F5 F 0.977(2) 0.0658(15) 0.6528(7) 0.236(9) Uani 0.682(9) 1 d D U P A 1
S2 S 0.7401(11) 0.1134(3) 0.57920(17) 0.116(3) Uani 0.682(9) 1 d D U P A 1
O4 O 0.802(2) 0.1961(6) 0.5733(6) 0.149(6) Uani 0.682(9) 1 d D U P A 1
O6 O 0.702(3) 0.0788(13) 0.5298(6) 0.175(6) Uani 0.682(9) 1 d D U P A 1
O5 O 0.6323(19) 0.0887(8) 0.6268(4) 0.093(4) Uani 0.682(9) 1 d D U P A 1
F5A F 0.894(4) 0.0325(14) 0.5266(10) 0.126(10) Uani 0.318(9) 1 d D U P A 2
C51 C 0.808(3) 0.0118(14) 0.5749(9) 0.140(9) Uani 0.318(9) 1 d D U P A 2
F4A F 0.806(4) -0.0726(14) 0.5878(10) 0.134(10) Uani 0.318(9) 1 d D U P A 2
F6A F 0.917(3) 0.028(2) 0.6150(14) 0.175(11) Uani 0.318(9) 1 d D U P A 2
S2A S 0.6121(19) 0.0689(8) 0.5833(4) 0.104(5) Uani 0.318(9) 1 d D U P A 2
O4A O 0.578(4) 0.1285(15) 0.5322(8) 0.131(11) Uani 0.318(9) 1 d D U P A 2
O5A O 0.479(3) 0.0159(18) 0.6048(11) 0.129(9) Uani 0.318(9) 1 d D U P A 2
O6A O 0.651(5) 0.115(2) 0.6285(12) 0.140(12) Uani 0.318(9) 1 d D U P A 2
O7 O 0.0097(10) 0.2451(6) 0.4768(4) 0.082(2) Uani 1 1 d G . . . .
H7A H -0.0749 0.2684 0.4571 0.123 Uiso 1 1 d G U . . .
H7B H -0.0335 0.2230 0.5090 0.123 Uiso 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
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'
S S 0.3331 0.5567 '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
O3 S1 O2 114.1(5) . . ?
O3 S1 C52 104.4(5) . . ?
O1 S1 O3 114.4(4) . . ?
O1 S1 O2 114.6(5) . . ?
O1 S1 C52 103.8(4) . . ?
O2 S1 C52 103.7(5) . . ?
C29 C30 C32 122.2(6) . . ?
C31 C30 C32 122.1(6) . . ?
C31 C30 C29 115.8(6) . . ?
C14 C13 C20 118.2(5) . . ?
C10 C13 C14 122.8(6) . . ?
C10 C13 C20 119.1(6) . . ?
C19 C14 C13 122.4(6) . . ?
C19 C14 C15 115.5(6) . . ?
C15 C14 C13 122.1(6) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(6) . . ?
C37 C38 Cl3 116.9(5) . . ?
C37 C38 C33 123.2(6) . . ?
C33 C38 Cl3 119.8(5) . . ?
C44 C39 C32 122.3(6) . . ?
C44 C39 C40 115.0(6) . . ?
C40 C39 C32 122.7(6) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 C38 119.1(6) . . ?
C36 C37 H37 120.4 . . ?
C39 C32 C30 119.3(6) . . ?
C33 C32 C30 120.9(5) . . ?
C33 C32 C39 119.7(5) . . ?
C21 C20 C13 122.2(6) . . ?
C21 C20 C25 114.0(6) . . ?
C25 C20 C13 123.5(6) . . ?
C38 C33 C32 122.4(5) . . ?
C38 C33 C34 114.5(6) . . ?
C34 C33 C32 123.1(6) . . ?
C39 C44 Cl5 119.9(5) . . ?
C43 C44 Cl5 116.7(5) . . ?
C43 C44 C39 123.4(6) . . ?
C14 C19 Cl12 120.7(5) . . ?
C18 C19 Cl12 116.1(5) . . ?
C18 C19 C14 123.1(6) . . ?
C33 C34 Cl2 119.7(5) . . ?
C35 C34 Cl2 116.4(5) . . ?
C35 C34 C33 123.8(6) . . ?
C30 C29 Cl7 120.6(5) . . ?
C28 C29 Cl7 116.7(5) . . ?
C28 C29 C30 122.7(6) . . ?
C30 C31 Cl6 120.2(5) . . ?
C26 C31 Cl6 116.2(5) . . ?
C26 C31 C30 123.3(7) . . ?
C18 C17 Cl13 117.8(5) . . ?
C16 C17 Cl13 120.7(5) . . ?
C16 C17 C18 121.5(6) . . ?
C45 N2 C49 121.3(8) . . ?
C45 N2 C50 121.6(7) . . ?
C49 N2 C50 117.1(8) . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.7(6) . . ?
C15 C16 H16 120.2 . . ?
C14 C15 Cl14 119.5(5) . . ?
C16 C15 Cl14 118.6(5) . . ?
C16 C15 C14 121.8(6) . . ?
C37 C36 Cl1 120.7(5) . . ?
C37 C36 C35 121.3(6) . . ?
C35 C36 Cl1 118.0(5) . . ?
C29 C28 H28 120.5 . . ?
C29 C28 C27 119.0(7) . . ?
C27 C28 H28 120.5 . . ?
C28 C27 Cl8 118.5(6) . . ?
C26 C27 Cl8 120.4(5) . . ?
C26 C27 C28 121.1(6) . . ?
C41 C42 C45 119.9(6) . . ?
C43 C42 C41 119.8(6) . . ?
C43 C42 C45 120.0(6) . . ?
C31 C26 H26 120.9 . . ?
C27 C26 C31 118.1(6) . . ?
C27 C26 H26 120.9 . . ?
C34 C35 C36 118.0(6) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 H35 121.0 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.4(6) . . ?
C23 C22 H22 120.8 . . ?
C25 C24 H24 120.8 . . ?
C25 C24 C23 118.4(7) . . ?
C23 C24 H24 120.8 . . ?
C20 C21 Cl10 119.6(5) . . ?
C22 C21 Cl10 116.6(5) . . ?
C22 C21 C20 123.7(7) . . ?
C8 C9 Cl16 117.3(5) . . ?
C8 C9 C10 122.3(6) . . ?
C10 C9 Cl16 120.3(5) . . ?
C12 C11 Cl15 116.0(5) . . ?
C12 C11 C10 124.3(7) . . ?
C10 C11 Cl15 119.6(5) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 C42 119.5(6) . . ?
C40 C41 H41 120.3 . . ?
C39 C40 Cl4 119.9(5) . . ?
C41 C40 Cl4 116.8(5) . . ?
C41 C40 C39 123.1(6) . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.7(7) . . ?
C7 C8 H8 119.7 . . ?
C44 C43 C42 119.2(6) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C20 C25 Cl11 118.6(5) . . ?
C24 C25 Cl11 117.1(5) . . ?
C24 C25 C20 123.9(6) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C7 118.9(6) . . ?
C7 C12 H12 120.6 . . ?
C22 C23 Cl9 119.7(5) . . ?
C22 C23 C24 121.5(7) . . ?
C24 C23 Cl9 118.8(6) . . ?
C9 C10 C13 122.9(6) . . ?
C9 C10 C11 114.3(6) . . ?
C11 C10 C13 122.8(6) . . ?
C8 C7 C12 119.4(7) . . ?
C8 C7 C5 120.9(7) . . ?
C12 C7 C5 119.5(6) . . ?
C5 N1 C1 121.1(9) . . ?
C5 N1 C6 118.8(8) . . ?
C1 N1 C6 120.0(9) . . ?
N2 C45 C42 119.5(7) . . ?
N2 C45 C46 119.0(7) . . ?
C46 C45 C42 121.5(7) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.3(9) . . ?
C47 C46 H46 119.3 . . ?
N1 C5 C7 119.8(7) . . ?
N1 C5 C4 118.7(8) . . ?
C4 C5 C7 121.4(7) . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C3 121.3(9) . . ?
C3 C4 H4 119.4 . . ?
N2 C49 H49 120.1 . . ?
N2 C49 C48 119.8(9) . . ?
C48 C49 H49 120.1 . . ?
C46 C47 H47 120.8 . . ?
C46 C47 C48 118.4(10) . . ?
C48 C47 H47 120.8 . . ?
N2 C50 H50A 109.5 . . ?
N2 C50 H50B 109.5 . . ?
N2 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.0(8) . . ?
C47 C48 H48 120.0 . . ?
F1 C52 S1 112.5(7) . . ?
F1 C52 F2 106.7(8) . . ?
F2 C52 S1 111.2(7) . . ?
F3 C52 S1 111.3(7) . . ?
F3 C52 F1 107.9(9) . . ?
F3 C52 F2 106.9(10) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 C4 117.8(10) . . ?
C2 C3 H3 121.1 . . ?
N1 C1 H1 119.5 . . ?
C2 C1 N1 120.9(11) . . ?
C2 C1 H1 119.5 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.1(10) . . ?
C1 C2 H2 120.0 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F6 C51A F4 107.5(13) . . ?
F6 C51A F5 105.8(15) . . ?
F6 C51A S2 111.8(12) . . ?
F4 C51A F5 112.4(16) . . ?
F4 C51A S2 109.1(12) . . ?
F5 C51A S2 110.2(12) . . ?
O4 S2 C51A 98.0(8) . . ?
O4 S2 O6 120.3(10) . . ?
O6 S2 C51A 101.6(9) . . ?
O5 S2 C51A 100.7(7) . . ?
O5 S2 O4 117.5(7) . . ?
O5 S2 O6 113.2(11) . . ?
F5A C51 F4A 110.3(18) . . ?
F5A C51 F6A 101.9(19) . . ?
F5A C51 S2A 117.8(16) . . ?
F4A C51 F6A 101(2) . . ?
F4A C51 S2A 114.1(16) . . ?
F6A C51 S2A 109.4(17) . . ?
O4A S2A C51 108.8(12) . . ?
O4A S2A O5A 115.9(16) . . ?
O4A S2A O6A 109.3(16) . . ?
O5A S2A C51 114.3(14) . . ?
O5A S2A O6A 107.4(16) . . ?
O6A S2A C51 99.8(15) . . ?
H7A O7 H7B 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl5 C44 1.739(6) . ?
Cl3 C38 1.734(6) . ?
Cl14 C15 1.723(7) . ?
Cl15 C11 1.749(7) . ?
Cl2 C34 1.748(6) . ?
Cl10 C21 1.746(7) . ?
Cl12 C19 1.736(7) . ?
Cl1 C36 1.730(6) . ?
Cl7 C29 1.719(6) . ?
Cl6 C31 1.744(7) . ?
Cl13 C17 1.733(7) . ?
Cl11 C25 1.748(7) . ?
Cl4 C40 1.738(7) . ?
Cl16 C9 1.727(7) . ?
Cl9 C23 1.733(7) . ?
S1 O3 1.432(6) . ?
S1 O1 1.430(6) . ?
S1 O2 1.435(7) . ?
S1 C52 1.819(11) . ?
Cl8 C27 1.731(7) . ?
F1 C52 1.318(11) . ?
C30 C32 1.473(8) . ?
C30 C29 1.410(9) . ?
C30 C31 1.394(9) . ?
C13 C14 1.464(9) . ?
C13 C20 1.476(9) . ?
C13 C10 1.452(9) . ?
C14 C19 1.399(9) . ?
C14 C15 1.426(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(9) . ?
C18 C17 1.377(10) . ?
C38 C37 1.373(9) . ?
C38 C33 1.411(9) . ?
C39 C32 1.473(9) . ?
C39 C44 1.402(9) . ?
C39 C40 1.409(9) . ?
C37 H37 0.9500 . ?
C37 C36 1.370(9) . ?
C32 C33 1.466(9) . ?
C20 C21 1.407(9) . ?
C20 C25 1.419(10) . ?
C33 C34 1.415(8) . ?
C44 C43 1.376(9) . ?
C34 C35 1.368(9) . ?
C29 C28 1.377(9) . ?
C31 C26 1.391(10) . ?
C17 C16 1.373(10) . ?
F2 C52 1.319(11) . ?
N2 C45 1.345(10) . ?
N2 C49 1.353(11) . ?
N2 C50 1.470(12) . ?
C16 H16 0.9500 . ?
C16 C15 1.379(9) . ?
C36 C35 1.398(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.389(10) . ?
C27 C26 1.388(11) . ?
C42 C41 1.392(10) . ?
C42 C43 1.388(10) . ?
C42 C45 1.500(10) . ?
C26 H26 0.9500 . ?
C35 H35 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.370(10) . ?
C22 C23 1.376(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.355(10) . ?
C24 C23 1.385(10) . ?
C9 C8 1.383(10) . ?
C9 C10 1.408(10) . ?
C11 C12 1.369(10) . ?
C11 C10 1.420(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.369(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.385(10) . ?
C43 H43 0.9500 . ?
C12 H12 0.9500 . ?
C12 C7 1.393(11) . ?
C7 C5 1.486(10) . ?
N1 C5 1.335(10) . ?
N1 C1 1.358(13) . ?
N1 C6 1.505(15) . ?
F3 C52 1.297(12) . ?
C45 C46 1.377(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.370(12) . ?
C5 C4 1.366(11) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(12) . ?
C49 H49 0.9500 . ?
C49 C48 1.380(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.375(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48 H48 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.379(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.338(17) . ?
C2 H2 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C51A F6 1.337(12) . ?
C51A F4 1.359(12) . ?
C51A F5 1.364(13) . ?
C51A S2 1.842(14) . ?
S2 O4 1.447(11) . ?
S2 O6 1.449(11) . ?
S2 O5 1.438(10) . ?
F5A C51 1.341(16) . ?
C51 F4A 1.344(16) . ?
C51 F6A 1.403(17) . ?
C51 S2A 1.78(2) . ?
S2A O4A 1.450(14) . ?
S2A O5A 1.459(15) . ?
S2A O6A 1.477(15) . ?
O7 H7A 0.8700 . ?
O7 H7B 0.8700 . ?
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
Cl5 C44 C43 C42 -175.5(5) . . . . ?
Cl3 C38 C37 C36 -175.4(5) . . . . ?
Cl3 C38 C33 C32 -4.4(9) . . . . ?
Cl3 C38 C33 C34 176.3(5) . . . . ?
Cl15 C11 C12 C7 175.1(5) . . . . ?
Cl15 C11 C10 C13 0.0(9) . . . . ?
Cl15 C11 C10 C9 -178.7(5) . . . . ?
Cl2 C34 C35 C36 -175.6(5) . . . . ?
Cl1 C36 C35 C34 179.3(5) . . . . ?
Cl7 C29 C28 C27 -178.8(5) . . . . ?
Cl6 C31 C26 C27 -175.9(5) . . . . ?
Cl13 C17 C16 C15 179.2(5) . . . . ?
Cl16 C9 C8 C7 173.5(5) . . . . ?
Cl16 C9 C10 C13 9.0(9) . . . . ?
Cl16 C9 C10 C11 -172.3(5) . . . . ?
Cl8 C27 C26 C31 179.6(5) . . . . ?
O3 S1 C52 F1 -63.3(8) . . . . ?
O3 S1 C52 F2 177.1(7) . . . . ?
O3 S1 C52 F3 58.0(9) . . . . ?
C30 C32 C33 C38 133.0(6) . . . . ?
C30 C32 C33 C34 -47.7(9) . . . . ?
C30 C29 C28 C27 0.4(10) . . . . ?
C30 C31 C26 C27 -1.3(10) . . . . ?
C13 C14 C19 Cl12 5.6(8) . . . . ?
C13 C14 C19 C18 -179.4(6) . . . . ?
C13 C14 C15 Cl14 2.4(8) . . . . ?
C13 C14 C15 C16 179.8(6) . . . . ?
C13 C20 C21 Cl10 12.8(9) . . . . ?
C13 C20 C21 C22 -171.5(6) . . . . ?
C13 C20 C25 Cl11 -0.8(9) . . . . ?
C13 C20 C25 C24 171.6(7) . . . . ?
C14 C13 C20 C21 47.4(9) . . . . ?
C14 C13 C20 C25 -126.9(7) . . . . ?
C14 C13 C10 C9 -134.8(7) . . . . ?
C14 C13 C10 C11 46.6(9) . . . . ?
C18 C17 C16 C15 -0.2(10) . . . . ?
C38 C37 C36 Cl1 178.6(5) . . . . ?
C38 C37 C36 C35 -0.9(10) . . . . ?
C38 C33 C34 Cl2 176.6(5) . . . . ?
C38 C33 C34 C35 -1.2(9) . . . . ?
C39 C32 C33 C38 -48.6(9) . . . . ?
C39 C32 C33 C34 130.7(6) . . . . ?
C39 C44 C43 C42 1.6(10) . . . . ?
C37 C38 C33 C32 178.3(6) . . . . ?
C37 C38 C33 C34 -1.0(9) . . . . ?
C37 C36 C35 C34 -1.1(10) . . . . ?
C32 C30 C29 Cl7 -1.0(9) . . . . ?
C32 C30 C29 C28 179.9(6) . . . . ?
C32 C30 C31 Cl6 -5.1(8) . . . . ?
C32 C30 C31 C26 -179.4(6) . . . . ?
C32 C39 C44 Cl5 -6.6(9) . . . . ?
C32 C39 C44 C43 176.5(6) . . . . ?
C32 C39 C40 Cl4 -2.2(9) . . . . ?
C32 C39 C40 C41 -176.7(6) . . . . ?
C32 C33 C34 Cl2 -2.7(9) . . . . ?
C32 C33 C34 C35 179.5(6) . . . . ?
C20 C13 C14 C19 47.7(8) . . . . ?
C20 C13 C14 C15 -131.9(6) . . . . ?
C20 C13 C10 C9 47.4(9) . . . . ?
C20 C13 C10 C11 -131.2(7) . . . . ?
C33 C38 C37 C36 2.0(10) . . . . ?
C33 C34 C35 C36 2.2(10) . . . . ?
C44 C39 C32 C30 -51.4(8) . . . . ?
C44 C39 C32 C33 130.2(6) . . . . ?
C44 C39 C40 Cl4 176.5(5) . . . . ?
C44 C39 C40 C41 2.0(10) . . . . ?
O1 S1 C52 F1 176.6(7) . . . . ?
O1 S1 C52 F2 57.0(8) . . . . ?
O1 S1 C52 F3 -62.1(9) . . . . ?
C19 C14 C15 Cl14 -177.2(5) . . . . ?
C19 C14 C15 C16 0.2(9) . . . . ?
C19 C18 C17 Cl13 -178.9(5) . . . . ?
C19 C18 C17 C16 0.6(10) . . . . ?
C29 C30 C32 C39 131.7(6) . . . . ?
C29 C30 C32 C33 -49.9(8) . . . . ?
C29 C30 C31 Cl6 175.2(5) . . . . ?
C29 C30 C31 C26 0.9(9) . . . . ?
C29 C28 C27 Cl8 -179.2(5) . . . . ?
C29 C28 C27 C26 -0.9(10) . . . . ?
C31 C30 C32 C39 -48.0(8) . . . . ?
C31 C30 C32 C33 130.4(7) . . . . ?
C31 C30 C29 Cl7 178.8(5) . . . . ?
C31 C30 C29 C28 -0.4(9) . . . . ?
C17 C18 C19 Cl12 174.6(5) . . . . ?
C17 C18 C19 C14 -0.6(10) . . . . ?
C17 C16 C15 Cl14 177.3(5) . . . . ?
C17 C16 C15 C14 -0.1(10) . . . . ?
O2 S1 C52 F1 56.5(8) . . . . ?
O2 S1 C52 F2 -63.1(8) . . . . ?
O2 S1 C52 F3 177.8(8) . . . . ?
N2 C45 C46 C47 -3.4(12) . . . . ?
N2 C49 C48 C47 -4.6(14) . . . . ?
C15 C14 C19 Cl12 -174.8(5) . . . . ?
C15 C14 C19 C18 0.2(9) . . . . ?
C28 C27 C26 C31 1.3(10) . . . . ?
C42 C41 C40 Cl4 -175.8(5) . . . . ?
C42 C41 C40 C39 -1.0(11) . . . . ?
C42 C45 C46 C47 176.0(7) . . . . ?
C21 C20 C25 Cl11 -175.5(5) . . . . ?
C21 C20 C25 C24 -3.1(10) . . . . ?
C21 C22 C23 Cl9 178.7(5) . . . . ?
C21 C22 C23 C24 -2.3(10) . . . . ?
C9 C8 C7 C12 -0.4(10) . . . . ?
C9 C8 C7 C5 -174.7(7) . . . . ?
C11 C12 C7 C8 2.8(10) . . . . ?
C11 C12 C7 C5 177.2(7) . . . . ?
C41 C42 C43 C44 -0.5(10) . . . . ?
C41 C42 C45 N2 66.7(9) . . . . ?
C41 C42 C45 C46 -112.7(8) . . . . ?
C40 C39 C32 C30 127.2(7) . . . . ?
C40 C39 C32 C33 -51.2(9) . . . . ?
C40 C39 C44 Cl5 174.7(5) . . . . ?
C40 C39 C44 C43 -2.2(9) . . . . ?
C8 C9 C10 C13 -174.0(6) . . . . ?
C8 C9 C10 C11 4.7(10) . . . . ?
C8 C7 C5 N1 -66.3(11) . . . . ?
C8 C7 C5 C4 111.1(9) . . . . ?
C43 C42 C41 C40 0.2(10) . . . . ?
C43 C42 C45 N2 -119.4(8) . . . . ?
C43 C42 C45 C46 61.3(9) . . . . ?
C25 C20 C21 Cl10 -172.5(5) . . . . ?
C25 C20 C21 C22 3.2(10) . . . . ?
C25 C24 C23 Cl9 -178.5(5) . . . . ?
C25 C24 C23 C22 2.5(10) . . . . ?
C12 C11 C10 C13 176.5(7) . . . . ?
C12 C11 C10 C9 -2.2(10) . . . . ?
C12 C7 C5 N1 119.5(9) . . . . ?
C12 C7 C5 C4 -63.2(11) . . . . ?
C23 C22 C21 Cl10 175.1(5) . . . . ?
C23 C22 C21 C20 -0.7(10) . . . . ?
C23 C24 C25 Cl11 172.9(5) . . . . ?
C23 C24 C25 C20 0.4(11) . . . . ?
C10 C13 C14 C19 -130.1(7) . . . . ?
C10 C13 C14 C15 50.3(9) . . . . ?
C10 C13 C20 C21 -134.8(7) . . . . ?
C10 C13 C20 C25 51.0(9) . . . . ?
C10 C9 C8 C7 -3.6(11) . . . . ?
C10 C11 C12 C7 -1.5(11) . . . . ?
C7 C5 C4 C3 -174.6(8) . . . . ?
N1 C5 C4 C3 2.8(14) . . . . ?
N1 C1 C2 C3 0.7(18) . . . . ?
C45 N2 C49 C48 0.6(13) . . . . ?
C45 C42 C41 C40 174.2(6) . . . . ?
C45 C42 C43 C44 -174.4(6) . . . . ?
C45 C46 C47 C48 -0.5(13) . . . . ?
C46 C47 C48 C49 4.5(13) . . . . ?
C5 N1 C1 C2 2.4(17) . . . . ?
C5 C4 C3 C2 0.2(14) . . . . ?
C4 C3 C2 C1 -1.9(16) . . . . ?
C49 N2 C45 C42 -176.0(7) . . . . ?
C49 N2 C45 C46 3.3(11) . . . . ?
C50 N2 C45 C42 5.8(11) . . . . ?
C50 N2 C45 C46 -174.8(8) . . . . ?
C50 N2 C49 C48 178.8(9) . . . . ?
C1 N1 C5 C7 173.3(9) . . . . ?
C1 N1 C5 C4 -4.1(15) . . . . ?
C6 N1 C5 C7 -9.3(15) . . . . ?
C6 N1 C5 C4 173.3(11) . . . . ?
C6 N1 C1 C2 -174.9(13) . . . . ?
F6 C51A S2 O4 -52.6(15) . . . . ?
F6 C51A S2 O6 70.7(16) . . . . ?
F6 C51A S2 O5 -172.7(14) . . . . ?
F4 C51A S2 O4 -171.4(12) . . . . ?
F4 C51A S2 O6 -48.0(14) . . . . ?
F4 C51A S2 O5 68.5(13) . . . . ?
F5 C51A S2 O4 64.7(14) . . . . ?
F5 C51A S2 O6 -172.0(15) . . . . ?
F5 C51A S2 O5 -55.4(14) . . . . ?
F5A C51 S2A O4A 2(3) . . . . ?
F5A C51 S2A O5A 134(2) . . . . ?
F5A C51 S2A O6A -112(2) . . . . ?
F4A C51 S2A O4A -129(2) . . . . ?
F4A C51 S2A O5A 2(2) . . . . ?
F4A C51 S2A O6A 116(2) . . . . ?
F6A C51 S2A O4A 118(2) . . . . ?
F6A C51 S2A O5A -111(2) . . . . ?
F6A C51 S2A O6A 4(2) . . . . ?
