#------------------------------------------------------------------------------
#$Date: 2022-08-17 00:28:24 +0200 (Wed 17 de Aug de 2022) $
#$Revision: 277262 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/53/7245325.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_7245325
loop_
_publ_author_name
'Mroweh, Nabil'
'Cauchy, Thomas'
'Vanthuyne, Nicolas'
'Avarvari, Narcis'
_publ_section_title
;
 Chiral diethyl-EDT-TTF and tetraethyl-BEDT-TTF: synthesis, structural
 characterization, radical cation salt and charge transfer complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00857B
_journal_year                    2022
_chemical_absolute_configuration syn
_chemical_formula_sum            'C24 H14 F4 N4 S6'
_chemical_formula_weight         626.75
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2022-08-02 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                95.0790(10)
_cell_angle_beta                 99.5450(10)
_cell_angle_gamma                90.9950(10)
_cell_formula_units_Z            4
_cell_length_a                   7.65950(10)
_cell_length_b                   14.5463(2)
_cell_length_c                   22.7605(3)
_cell_measurement_reflns_used    31913
_cell_measurement_temperature    149.9(5)
_cell_measurement_theta_max      72.5450
_cell_measurement_theta_min      3.0140
_cell_volume                     2489.66(6)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      149.9(5)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42720
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.784
_diffrn_reflns_theta_min         3.052
_exptl_absorpt_coefficient_mu    5.570
_exptl_crystal_colour            plates
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       Black
_exptl_crystal_F_000             1272
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 7534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.043(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1377
_refine_ls_number_reflns         18170
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0460
_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)+(0.0986P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.874
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                17441
_reflns_number_total             18170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00857b3.cif
_cod_data_source_block           shelx_CCDC8
_cod_database_code               7245325
_shelx_shelxl_version_number     2016/4
_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.
;
loop_
_space_group_symop_operation_xyz
'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
S3C S 2.56718(14) -0.62406(8) 1.15216(5) 0.0208(2) Uani 1 1 d . . . . .
S3D S 2.49196(14) -0.97127(8) 1.06948(5) 0.0200(2) Uani 1 1 d . . . . .
S4D S 2.83326(14) -0.87654(8) 1.11136(5) 0.0200(2) Uani 1 1 d . . . . .
S2D S 2.69575(15) -0.80548(9) 1.23586(5) 0.0234(3) Uani 1 1 d . . . . .
S2C S 2.35958(15) -0.79106(9) 0.98662(5) 0.0225(2) Uani 1 1 d . . . . .
S4A S 2.10031(17) -0.12904(9) 0.59757(6) 0.0269(3) Uani 1 1 d . . . . .
S6C S 2.07507(15) -0.65591(11) 1.21946(6) 0.0282(3) Uani 1 1 d . . . . .
S3A S 1.75580(17) -0.22285(11) 0.57867(6) 0.0320(3) Uani 1 1 d . . . . .
S1D S 2.35709(15) -0.89952(9) 1.18970(5) 0.0220(2) Uani 1 1 d . . . . .
S1C S 2.70177(15) -0.70054(8) 1.03151(5) 0.0211(2) Uani 1 1 d . . . . .
S4B S 2.36648(16) -0.37903(10) 0.64322(6) 0.0260(3) Uani 1 1 d . . . . .
S5D S 2.58069(15) -1.05309(9) 0.95602(5) 0.0248(3) Uani 1 1 d . . . . .
S5C S 2.47991(16) -0.53554(11) 1.26334(6) 0.0313(3) Uani 1 1 d . . . . .
S4C S 2.22780(14) -0.72143(9) 1.11231(5) 0.0212(2) Uani 1 1 d . . . . .
S6D S 2.98791(15) -0.93484(9) 1.00490(6) 0.0232(3) Uani 1 1 d . . . . .
S5B S 2.08978(17) -0.55875(10) 0.74208(6) 0.0287(3) Uani 1 1 d . . . . .
S6B S 2.50087(17) -0.43886(11) 0.76114(6) 0.0315(3) Uani 1 1 d . . . . .
S3B S 2.02841(16) -0.47978(9) 0.62592(6) 0.0264(3) Uani 1 1 d . . . . .
S2B S 2.26893(18) -0.30005(11) 0.51691(6) 0.0327(3) Uani 1 1 d . . . . .
S2A S 2.1978(2) -0.21470(10) 0.72509(6) 0.0338(3) Uani 1 1 d . . . . .
S5A S 1.63151(19) -0.15960(13) 0.46051(7) 0.0414(4) Uani 1 1 d . . . . .
S6A S 2.0480(2) -0.04577(12) 0.48309(7) 0.0382(3) Uani 1 1 d . . . . .
S1B S 1.9234(2) -0.39250(10) 0.49607(6) 0.0334(3) Uani 1 1 d . . . . .
S1A S 1.8528(2) -0.30826(11) 0.70476(7) 0.0375(3) Uani 1 1 d . . . . .
F2 F 2.2226(5) -0.3318(2) 1.22359(14) 0.0326(7) Uani 1 1 d . . . . .
F6 F 1.8417(5) -0.4404(2) 1.19513(15) 0.0319(7) Uani 1 1 d . . . . .
F1 F 2.1253(4) -0.0714(2) 1.11226(14) 0.0268(7) Uani 1 1 d . . . . .
F5 F 1.7499(5) -0.1800(2) 1.08390(16) 0.0345(8) Uani 1 1 d . . . . .
F8 F 1.9540(5) -0.5315(2) 1.10520(15) 0.0319(7) Uani 1 1 d . . . . .
N16 N 2.3272(7) -0.7890(4) 1.3918(2) 0.0366(12) Uani 1 1 d . . . . .
F11 F 2.5705(7) -0.6019(3) 1.63993(18) 0.0547(12) Uani 1 1 d . . . . .
F3 F 2.2437(4) -0.1605(2) 1.02269(13) 0.0266(6) Uani 1 1 d . . . . .
F4 F 2.3375(5) -0.4216(2) 1.13377(15) 0.0345(8) Uani 1 1 d . . . . .
F15 F 2.1746(6) -0.6930(3) 1.61226(16) 0.0472(11) Uani 1 1 d . . . . .
F7 F 1.8638(5) -0.2705(2) 0.99427(15) 0.0340(8) Uani 1 1 d . . . . .
F12 F 2.8540(7) -0.8168(3) 1.52213(17) 0.0520(11) Uani 1 1 d . . . . .
F9 F 2.6339(6) -0.7035(3) 1.72926(16) 0.0491(11) Uani 1 1 d . . . . .
F10 F 2.9181(6) -0.9181(3) 1.61146(18) 0.0480(10) Uani 1 1 d . . . . .
F13 F 2.2384(6) -0.7942(3) 1.70217(16) 0.0504(11) Uani 1 1 d . . . . .
F16 F 2.4570(6) -0.9092(3) 1.49504(17) 0.0519(12) Uani 1 1 d . . . . .
F14 F 2.5247(6) -1.0095(3) 1.58508(18) 0.0514(11) Uani 1 1 d . . . . .
N11 N 2.5461(9) -0.4848(4) 1.5327(3) 0.0458(14) Uani 1 1 d . . . . .
N15 N 2.1265(8) -0.5846(4) 1.5013(3) 0.0444(14) Uani 1 1 d . . . . .
C35 C 2.5983(8) -0.5585(5) 1.5317(3) 0.0319(13) Uani 1 1 d . . . . .
C3C C 2.4919(6) -0.7255(4) 1.0439(2) 0.0207(9) Uani 1 1 d . . . . .
N12 N 2.7211(7) -0.6930(4) 1.4191(2) 0.0360(12) Uani 1 1 d . . . . .
C41 C 2.2976(8) -0.8238(4) 1.6515(2) 0.0298(12) Uani 1 1 d . . . . .
C2B C 2.1333(9) -0.2862(5) 0.4502(3) 0.0391(15) Uani 1 1 d . . . . .
H2B H 2.169184 -0.250849 0.421967 0.047 Uiso 1 1 calc R U . . .
C16 C 1.7906(6) -0.3045(4) 1.1452(2) 0.0203(10) Uani 1 1 d . . . . .
C6 C 2.2283(6) -0.2869(4) 1.1742(2) 0.0228(10) Uani 1 1 d . . . . .
C20 C 1.9052(7) -0.4446(4) 1.0996(2) 0.0232(10) Uani 1 1 d . . . . .
C18 C 1.8473(6) -0.3967(4) 1.1458(2) 0.0230(10) Uani 1 1 d . . . . .
C2 C 2.1208(7) -0.1823(4) 1.2794(2) 0.0265(11) Uani 1 1 d . . . . .
C11 C 2.4310(7) -0.4356(4) 1.0277(2) 0.0255(11) Uani 1 1 d . . . . .
C10B C 2.5538(7) -0.4983(4) 0.8693(2) 0.0282(11) Uani 1 1 d . . . . .
H10A H 2.621871 -0.440386 0.877732 0.034 Uiso 1 1 calc R U . . .
H10B H 2.506404 -0.509749 0.905077 0.034 Uiso 1 1 calc R U . . .
C24 C 2.0257(6) -0.5502(4) 0.9957(2) 0.0247(11) Uani 1 1 d . . . . .
C14 C 1.7455(7) -0.2888(4) 1.2518(3) 0.0279(11) Uani 1 1 d . . . . .
C3D C 2.5678(6) -0.8716(3) 1.1780(2) 0.0199(9) Uani 1 1 d . . . . .
C7C C 2.1877(6) -0.6249(3) 1.2967(2) 0.0209(9) Uani 1 1 d . . . . .
H7C H 2.270862 -0.673211 1.308238 0.025 Uiso 1 1 calc R U . . .
C39 C 2.4287(7) -0.9611(4) 1.6980(2) 0.0264(11) Uani 1 1 d . . . . .
C40 C 2.3874(7) -0.9082(4) 1.6491(2) 0.0238(10) Uani 1 1 d . . . . .
C4 C 2.1694(6) -0.1961(4) 1.1740(2) 0.0204(10) Uani 1 1 d . . . . .
C34 C 2.6671(7) -0.6484(4) 1.5262(2) 0.0257(11) Uani 1 1 d . . . . .
C4A C 1.9564(7) -0.1999(4) 0.6237(2) 0.0252(10) Uani 1 1 d . . . . .
C21 C 1.9164(6) -0.4065(4) 1.0442(2) 0.0201(10) Uani 1 1 d . . . . .
C46 C 2.2788(7) -0.7405(4) 1.4990(2) 0.0235(10) Uani 1 1 d . . . . .
C1D C 2.3816(7) -0.8430(4) 1.2606(2) 0.0247(10) Uani 1 1 d . . . . .
H1D H 2.290379 -0.842491 1.282979 0.030 Uiso 1 1 calc R U . . .
C4D C 2.6248(6) -0.9024(4) 1.1252(2) 0.0212(10) Uani 1 1 d . . . . .
C36 C 2.7025(7) -0.6763(4) 1.4679(3) 0.0291(12) Uani 1 1 d . . . . .
C4C C 2.4349(6) -0.6943(3) 1.0970(2) 0.0187(9) Uani 1 1 d . . . . .
C2D C 2.5388(7) -0.7998(4) 1.2821(2) 0.0271(11) Uani 1 1 d . . . . .
H2D H 2.561618 -0.768285 1.320072 0.032 Uiso 1 1 calc R U . . .
C6B C 2.3311(7) -0.4444(4) 0.7004(2) 0.0234(10) Uani 1 1 d . . . . .
C5B C 2.1711(7) -0.4915(4) 0.6924(2) 0.0230(10) Uani 1 1 d . . . . .
C1B C 1.9741(9) -0.3288(4) 0.4410(2) 0.0354(14) Uani 1 1 d . . . . .
H1B H 1.893852 -0.324131 0.406009 0.042 Uiso 1 1 calc R U . . .
C30 C 2.8300(7) -0.8403(4) 1.6199(2) 0.0252(11) Uani 1 1 d . . . . .
C28 C 2.7812(6) -0.8162(4) 1.6765(2) 0.0218(10) Uani 1 1 d . . . . .
C8 C 2.2997(6) -0.2964(3) 1.0726(2) 0.0188(9) Uani 1 1 d . . . . .
C3A C 1.9990(8) -0.2364(4) 0.6792(2) 0.0285(11) Uani 1 1 d . . . . .
C9C C 2.0402(6) -0.6261(4) 1.3351(2) 0.0244(10) Uani 1 1 d . . . . .
H9C1 H 1.967765 -0.682098 1.323151 0.029 Uiso 1 1 calc R U . . .
H9C2 H 2.094302 -0.628148 1.376648 0.029 Uiso 1 1 calc R U . . .
C42 C 2.4352(7) -0.9323(4) 1.5925(3) 0.0287(12) Uani 1 1 d . . . . .
C9B C 2.2216(7) -0.6161(4) 0.8493(2) 0.0304(11) Uani 1 1 d . . . . .
H9B1 H 2.322213 -0.626417 0.879746 0.037 Uiso 1 1 calc R U . . .
H9B2 H 2.149798 -0.570312 0.866756 0.037 Uiso 1 1 calc R U . . .
C3B C 2.1231(7) -0.3709(4) 0.5429(2) 0.0247(10) Uani 1 1 d . . . . .
C5A C 1.7986(7) -0.1579(4) 0.5222(2) 0.0275(11) Uani 1 1 d . . . . .
C6D C 2.8063(6) -0.9395(3) 1.0416(2) 0.0194(9) Uani 1 1 d . . . . .
C1C C 2.6730(7) -0.7581(4) 0.9611(2) 0.0247(11) Uani 1 1 d . . . . .
H1C H 2.763679 -0.759955 0.938445 0.030 Uiso 1 1 calc R U . . .
C17 C 1.7984(7) -0.2669(4) 1.0907(2) 0.0241(11) Uani 1 1 d . . . . .
C10 C 2.3570(6) -0.3462(4) 1.0244(2) 0.0196(9) Uani 1 1 d . . . . .
C31 C 2.6619(8) -0.6780(4) 1.6325(3) 0.0303(12) Uani 1 1 d . . . . .
C45 C 2.3119(6) -0.7957(4) 1.5476(2) 0.0217(10) Uani 1 1 d . . . . .
C37 C 2.3859(7) -0.9352(4) 1.7558(3) 0.0276(11) Uani 1 1 d . . . . .
C48 C 2.3105(7) -0.7700(4) 1.4409(3) 0.0278(12) Uani 1 1 d . . . . .
N8 N 2.0616(7) -0.6264(4) 0.9915(2) 0.0322(11) Uani 1 1 d . . . . .
C22 C 1.9787(6) -0.4549(4) 0.9963(2) 0.0228(10) Uani 1 1 d . . . . .
C6A C 1.9598(7) -0.1140(4) 0.5308(2) 0.0271(11) Uani 1 1 d . . . . .
C2C C 2.5157(7) -0.8000(4) 0.9401(2) 0.0244(10) Uani 1 1 d . . . . .
H2C H 2.491609 -0.832237 0.902320 0.029 Uiso 1 1 calc R U . . .
C7 C 2.2404(6) -0.2046(4) 1.0725(2) 0.0186(9) Uani 1 1 d . . . . .
C26 C 2.9029(7) -0.9564(4) 1.7216(2) 0.0286(12) Uani 1 1 d . . . . .
C19 C 1.8587(6) -0.3145(4) 1.0433(2) 0.0215(10) Uani 1 1 d . . . . .
C5 C 2.1788(6) -0.1579(4) 1.1185(2) 0.0199(10) Uani 1 1 d . . . . .
C9 C 2.2896(7) -0.3344(4) 1.1282(2) 0.0234(10) Uani 1 1 d . . . . .
C8D C 2.9361(6) -1.0247(3) 0.9428(2) 0.0213(9) Uani 1 1 d . . . . .
H8D H 2.954893 -1.085640 0.957665 0.026 Uiso 1 1 calc R U . . .
C5C C 2.4093(6) -0.6079(4) 1.1989(2) 0.0208(10) Uani 1 1 d . . . . .
N6 N 1.7519(7) -0.3088(4) 1.2995(2) 0.0383(12) Uani 1 1 d . . . . .
C9D C 2.6945(7) -1.0809(4) 0.8514(2) 0.0265(11) Uani 1 1 d . . . . .
H9D1 H 2.574923 -1.067209 0.833529 0.032 Uiso 1 1 calc R U . . .
H9D2 H 2.772598 -1.063719 0.824426 0.032 Uiso 1 1 calc R U . . .
C3 C 2.1083(6) -0.1472(4) 1.2224(2) 0.0219(10) Uani 1 1 d . . . . .
C29 C 2.6951(8) -0.7318(4) 1.6787(2) 0.0282(12) Uani 1 1 d . . . . .
C15 C 1.7379(7) -0.2533(4) 1.1944(3) 0.0255(11) Uani 1 1 d . . . . .
C44 C 2.3988(8) -0.8800(4) 1.5456(3) 0.0301(12) Uani 1 1 d . . . . .
C7B C 2.2907(7) -0.5762(4) 0.7967(2) 0.0260(10) Uani 1 1 d . . . . .
H7B H 2.364907 -0.621307 0.778920 0.031 Uiso 1 1 calc R U . . .
C4B C 2.1658(7) -0.4066(4) 0.5981(2) 0.0262(11) Uani 1 1 d . . . . .
C5D C 2.6496(6) -0.9844(3) 1.0222(2) 0.0191(9) Uani 1 1 d . . . . .
C38 C 2.5053(7) -1.0496(4) 1.6942(3) 0.0301(12) Uani 1 1 d . . . . .
N2 N 2.1326(7) -0.2046(4) 1.3269(2) 0.0368(12) Uani 1 1 d . . . . .
C10C C 2.3728(7) -0.5045(4) 1.3693(2) 0.0273(11) Uani 1 1 d . . . . .
H10C H 2.279196 -0.502723 1.393330 0.033 Uiso 1 1 calc R U . . .
H10D H 2.453902 -0.551426 1.383253 0.033 Uiso 1 1 calc R U . . .
C6C C 2.2527(6) -0.6547(4) 1.1807(2) 0.0208(10) Uani 1 1 d . . . . .
C27 C 2.8128(7) -0.8720(4) 1.7246(2) 0.0239(10) Uani 1 1 d . . . . .
N13 N 2.3589(7) -0.9165(4) 1.8039(2) 0.0376(12) Uani 1 1 d . . . . .
C10D C 3.0763(7) -1.0043(4) 0.9032(2) 0.0277(11) Uani 1 1 d . . . . .
H10E H 3.028502 -0.960465 0.875449 0.033 Uiso 1 1 calc R U . . .
H10F H 3.180322 -0.975169 0.928609 0.033 Uiso 1 1 calc R U . . .
C32 C 2.7956(8) -0.7875(5) 1.5727(3) 0.0315(12) Uani 1 1 d . . . . .
C10A C 1.9489(11) 0.0017(6) 0.3731(3) 0.0494(17) Uani 1 1 d . . . . .
H10G H 2.075390 -0.002673 0.373805 0.059 Uiso 1 1 calc R U . . .
H10H H 1.890790 -0.015575 0.332329 0.059 Uiso 1 1 calc R U . . .
C11B C 2.1131(9) -0.7053(5) 0.8333(3) 0.0421(15) Uani 1 1 d . . . . .
H11A H 2.008441 -0.694976 0.805371 0.063 Uiso 1 1 calc R U . . .
H11B H 2.079974 -0.726408 0.868814 0.063 Uiso 1 1 calc R U . . .
H11C H 2.182091 -0.751074 0.815547 0.063 Uiso 1 1 calc R U . . .
C12 C 2.3632(7) -0.3109(4) 0.9683(2) 0.0217(10) Uani 1 1 d . . . . .
C43 C 2.2635(8) -0.7713(4) 1.6046(3) 0.0279(11) Uani 1 1 d . . . . .
C33 C 2.7083(6) -0.7025(4) 1.5757(2) 0.0236(10) Uani 1 1 d . . . . .
C12C C 2.4722(8) -0.4111(5) 1.3797(3) 0.0385(13) Uani 1 1 d . . . . .
H12A H 2.572169 -0.413817 1.359161 0.058 Uiso 1 1 calc R U . . .
H12B H 2.512483 -0.396368 1.421732 0.058 Uiso 1 1 calc R U . . .
H12C H 2.394538 -0.364366 1.364570 0.058 Uiso 1 1 calc R U . . .
C1 C 2.0504(7) -0.0555(4) 1.2223(2) 0.0232(10) Uani 1 1 d . . . . .
C12A C 1.9105(10) 0.1008(6) 0.3892(3) 0.0498(18) Uani 1 1 d . . . . .
H12D H 1.785024 0.107272 0.386574 0.075 Uiso 1 1 calc R U . . .
H12E H 1.953663 0.138906 0.362000 0.075 Uiso 1 1 calc R U . . .
H12F H 1.968383 0.119603 0.429296 0.075 Uiso 1 1 calc R U . . .
C25 C 2.7743(7) -0.8457(4) 1.7829(3) 0.0264(11) Uani 1 1 d . . . . .
C7A C 1.7006(9) -0.0636(6) 0.4219(3) 0.0474(17) Uani 1 1 d . . . . .
H7A H 1.683060 -0.004815 0.444402 0.057 Uiso 1 1 calc R U . . .
C8A C 1.8918(8) -0.0691(5) 0.4131(2) 0.0373(13) Uani 1 1 d . . . . .
H8A H 1.910933 -0.131240 0.395391 0.045 Uiso 1 1 calc R U . . .
C2A C 2.1476(10) -0.2802(4) 0.7802(3) 0.0420(16) Uani 1 1 d . . . . .
H2A H 2.228010 -0.285233 0.815057 0.050 Uiso 1 1 calc R U . . .
C13 C 1.6565(7) -0.1659(4) 1.1908(3) 0.0288(12) Uani 1 1 d . . . . .
C12B C 2.6770(7) -0.5748(4) 0.8565(2) 0.0313(12) Uani 1 1 d . . . . .
H12G H 2.609306 -0.631367 0.843976 0.047 Uiso 1 1 calc R U . . .
H12H H 2.760486 -0.582299 0.891976 0.047 Uiso 1 1 calc R U . . .
H12I H 2.739300 -0.559269 0.825217 0.047 Uiso 1 1 calc R U . . .
C8B C 2.3973(7) -0.4878(4) 0.8180(2) 0.0249(10) Uani 1 1 d . . . . .
H8B H 2.318010 -0.442074 0.832476 0.030 Uiso 1 1 calc R U . . .
C23 C 1.9832(7) -0.4193(4) 0.9405(2) 0.0255(11) Uani 1 1 d . . . . .
C47 C 2.1942(7) -0.6539(4) 1.5025(2) 0.0292(12) Uani 1 1 d . . . . .
C11C C 1.9213(8) -0.5440(5) 1.3306(3) 0.0414(15) Uani 1 1 d . . . . .
H11D H 1.991137 -0.488137 1.343179 0.062 Uiso 1 1 calc R U . . .
H11E H 1.833637 -0.549424 1.355880 0.062 Uiso 1 1 calc R U . . .
H11F H 1.863669 -0.542436 1.289923 0.062 Uiso 1 1 calc R U . . .
C11A C 1.443(2) -0.0219(9) 0.3508(10) 0.244(17) Uani 1 1 d . . . . .
H11G H 1.346202 -0.045575 0.367646 0.366 Uiso 1 1 calc R U . . .
H11H H 1.407106 -0.020213 0.308478 0.366 Uiso 1 1 calc R U . . .
H11I H 1.476034 0.039376 0.368973 0.366 Uiso 1 1 calc R U . . .
C12D C 3.1327(7) -1.0882(4) 0.8678(3) 0.0312(11) Uani 1 1 d . . . . .
H12J H 3.172995 -1.133831 0.894505 0.047 Uiso 1 1 calc R U . . .
H12K H 3.226952 -1.070750 0.847627 0.047 Uiso 1 1 calc R U . . .
H12L H 3.033862 -1.113217 0.838914 0.047 Uiso 1 1 calc R U . . .
C11D C 2.7033(8) -1.1849(5) 0.8551(3) 0.0370(13) Uani 1 1 d . . . . .
H11J H 2.819799 -1.199798 0.873836 0.056 Uiso 1 1 calc R U . . .
H11K H 2.677685 -1.216131 0.815548 0.056 Uiso 1 1 calc R U . . .
H11L H 2.617853 -1.204389 0.878328 0.056 Uiso 1 1 calc R U . . .
C8C C 2.2907(6) -0.5327(4) 1.3036(2) 0.0225(9) Uani 1 1 d . . . . .
H8C H 2.210437 -0.484887 1.289024 0.027 Uiso 1 1 calc R U . . .
C1A C 1.9894(11) -0.3230(5) 0.7707(3) 0.0442(17) Uani 1 1 d . . . . .
H1A H 1.954394 -0.359383 0.798537 0.053 Uiso 1 1 calc R U . . .
C9A C 1.5713(13) -0.0728(10) 0.3604(4) 0.088(4) Uani 1 1 d . . . . .
H9A1 H 1.642695 -0.064898 0.329641 0.106 Uiso 1 1 calc R U . . .
H9A2 H 1.524703 -0.135928 0.353910 0.106 Uiso 1 1 calc R U . . .
C7D C 2.7434(6) -1.0196(3) 0.9101(2) 0.0219(9) Uani 1 1 d . . . . .
H7D H 2.723046 -0.955439 0.901458 0.026 Uiso 1 1 calc R U . . .
N5 N 1.5899(7) -0.0965(4) 1.1921(3) 0.0408(13) Uani 1 1 d . . . . .
N4 N 2.4929(7) -0.5067(4) 1.0266(2) 0.0350(12) Uani 1 1 d . . . . .
N1 N 2.0077(6) 0.0203(4) 1.2271(2) 0.0307(10) Uani 1 1 d . . . . .
N7 N 1.9892(7) -0.3955(4) 0.8939(2) 0.0375(12) Uani 1 1 d . . . . .
N3 N 2.3692(6) -0.2897(4) 0.9212(2) 0.0319(11) Uani 1 1 d . . . . .
N9 N 2.7462(7) -0.8294(4) 1.8307(2) 0.0329(11) Uani 1 1 d . . . . .
N14 N 2.5656(8) -1.1216(4) 1.6931(3) 0.0414(13) Uani 1 1 d . . . . .
N10 N 2.9733(7) -1.0255(4) 1.7222(2) 0.0384(12) Uani 1 1 d . . . . .
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'
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'
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
C4C S3C C5C 96.1(2) . . ?
C4D S3D C5D 95.7(2) . . ?
C4D S4D C6D 95.5(2) . . ?
C3D S2D C2D 95.8(3) . . ?
C3C S2C C2C 95.6(3) . . ?
C4A S4A C6A 95.4(3) . . ?
C6C S6C C7C 101.1(2) . . ?
C4A S3A C5A 95.9(3) . . ?
C1D S1D C3D 95.4(3) . . ?
C3C S1C C1C 95.2(3) . . ?
C4B S4B C6B 96.1(3) . . ?
C5D S5D C7D 101.8(2) . . ?
C5C S5C C8C 104.8(2) . . ?
C4C S4C C6C 95.9(2) . . ?
C6D S6D C8D 103.7(2) . . ?
C5B S5B C7B 102.4(2) . . ?
C6B S6B C8B 102.9(2) . . ?
C4B S3B C5B 95.9(3) . . ?
C3B S2B C2B 95.6(3) . . ?
C3A S2A C2A 94.9(3) . . ?
C5A S5A C7A 102.0(3) . . ?
C6A S6A C8A 102.3(3) . . ?
C1B S1B C3B 95.4(3) . . ?
C1A S1A C3A 95.2(3) . . ?
N11 C35 C34 175.5(6) . . ?
C4C C3C S1C 121.8(4) . . ?
C4C C3C S2C 123.0(4) . . ?
S1C C3C S2C 115.2(3) . . ?
F13 C41 C43 117.4(5) . . ?
F13 C41 C40 119.0(5) . . ?
C43 C41 C40 123.6(5) . . ?
C1B C2B S2B 116.7(4) . . ?
C15 C16 C17 122.6(5) . . ?
C15 C16 C18 124.3(5) . . ?
C17 C16 C18 113.1(5) . . ?
C9 C6 F2 116.7(5) . . ?
C9 C6 C4 125.0(5) . . ?
F2 C6 C4 118.3(5) . . ?
F8 C20 C18 118.9(4) . . ?
F8 C20 C21 118.1(5) . . ?
C18 C20 C21 123.0(5) . . ?
F6 C18 C20 117.3(5) . . ?
F6 C18 C16 118.4(5) . . ?
C20 C18 C16 124.4(5) . . ?
N2 C2 C3 175.5(7) . . ?
N4 C11 C10 175.3(6) . . ?
C12B C10B C8B 114.5(5) . . ?
N8 C24 C22 175.9(6) . . ?
N6 C14 C15 173.8(7) . . ?
C4D C3D S2D 124.1(4) . . ?
C4D C3D S1D 120.8(4) . . ?
S2D C3D S1D 115.1(3) . . ?
C8C C7C C9C 113.5(4) . . ?
C8C C7C S6C 112.4(3) . . ?
C9C C7C S6C 105.1(3) . . ?
C40 C39 C38 123.8(5) . . ?
C40 C39 C37 123.5(5) . . ?
C38 C39 C37 112.6(5) . . ?
C39 C40 C42 123.4(5) . . ?
C39 C40 C41 123.9(5) . . ?
C42 C40 C41 112.6(5) . . ?
C6 C4 C3 124.3(4) . . ?
C6 C4 C5 112.3(5) . . ?
C3 C4 C5 123.4(5) . . ?
C35 C34 C36 113.6(5) . . ?
C35 C34 C33 122.8(5) . . ?
C36 C34 C33 123.4(5) . . ?
C3A C4A S4A 122.2(4) . . ?
C3A C4A S3A 121.8(4) . . ?
S4A C4A S3A 116.0(3) . . ?
C22 C21 C19 123.5(5) . . ?
C22 C21 C20 123.6(5) . . ?
C19 C21 C20 112.9(5) . . ?
C48 C46 C45 123.1(5) . . ?
C48 C46 C47 113.6(5) . . ?
C45 C46 C47 123.0(5) . . ?
C2D C1D S1D 116.9(4) . . ?
C3D C4D S4D 122.6(4) . . ?
C3D C4D S3D 121.9(4) . . ?
S4D C4D S3D 115.5(3) . . ?
N12 C36 C34 174.1(6) . . ?
C3C C4C S3C 121.9(4) . . ?
C3C C4C S4C 123.2(4) . . ?
S3C C4C S4C 114.9(3) . . ?
C1D C2D S2D 116.8(4) . . ?
C5B C6B S6B 128.6(4) . . ?
C5B C6B S4B 116.1(4) . . ?
S6B C6B S4B 115.3(3) . . ?
C6B C5B S3B 116.4(4) . . ?
C6B C5B S5B 127.8(4) . . ?
S3B C5B S5B 115.7(3) . . ?
C2B C1B S1B 117.4(4) . . ?
F10 C30 C32 117.0(5) . . ?
F10 C30 C28 119.3(5) . . ?
C32 C30 C28 123.7(5) . . ?
C29 C28 C27 124.1(5) . . ?
C29 C28 C30 112.4(5) . . ?
C27 C28 C30 123.5(5) . . ?
C10 C8 C7 124.8(4) . . ?
C10 C8 C9 123.1(5) . . ?
C7 C8 C9 112.0(4) . . ?
C4A C3A S2A 122.9(4) . . ?
C4A C3A S1A 121.6(4) . . ?
S2A C3A S1A 115.5(3) . . ?
C11C C9C C7C 114.4(4) . . ?
F14 C42 C44 118.2(5) . . ?
F14 C42 C40 118.4(5) . . ?
C44 C42 C40 123.4(5) . . ?
C11B C9B C7B 115.1(5) . . ?
C4B C3B S2B 121.5(4) . . ?
C4B C3B S1B 123.6(4) . . ?
S2B C3B S1B 114.9(3) . . ?
C6A C5A S3A 116.3(4) . . ?
C6A C5A S5A 128.0(4) . . ?
S3A C5A S5A 115.7(3) . . ?
C5D C6D S4D 117.1(4) . . ?
C5D C6D S6D 127.9(4) . . ?
S4D C6D S6D 115.0(3) . . ?
C2C C1C S1C 117.5(4) . . ?
F5 C17 C19 117.0(4) . . ?
F5 C17 C16 119.7(5) . . ?
C19 C17 C16 123.3(5) . . ?
C8 C10 C12 124.1(5) . . ?
C8 C10 C11 123.4(5) . . ?
C12 C10 C11 112.2(5) . . ?
F11 C31 C29 118.2(5) . . ?
F11 C31 C33 118.5(5) . . ?
C29 C31 C33 123.1(5) . . ?
C44 C45 C46 124.0(5) . . ?
C44 C45 C43 112.2(5) . . ?
C46 C45 C43 123.8(5) . . ?
N13 C37 C39 176.5(6) . . ?
N16 C48 C46 174.7(6) . . ?
C21 C22 C23 124.0(5) . . ?
C21 C22 C24 123.5(5) . . ?
C23 C22 C24 112.2(5) . . ?
C5A C6A S6A 128.5(4) . . ?
C5A C6A S4A 116.4(4) . . ?
S6A C6A S4A 115.1(3) . . ?
C1C C2C S2C 116.4(4) . . ?
C5 C7 F3 117.4(4) . . ?
C5 C7 C8 124.5(4) . . ?
F3 C7 C8 118.0(4) . . ?
N10 C26 C27 176.1(6) . . ?
F7 C19 C17 117.8(5) . . ?
F7 C19 C21 118.9(5) . . ?
C17 C19 C21 123.3(4) . . ?
F1 C5 C7 118.5(4) . . ?
F1 C5 C4 118.3(5) . . ?
C7 C5 C4 123.2(5) . . ?
F4 C9 C6 118.9(4) . . ?
F4 C9 C8 118.1(5) . . ?
C6 C9 C8 122.9(5) . . ?
C7D C8D C10D 113.2(4) . . ?
C7D C8D S6D 111.6(3) . . ?
C10D C8D S6D 102.4(3) . . ?
C6C C5C S5C 129.4(4) . . ?
C6C C5C S3C 116.2(4) . . ?
S5C C5C S3C 114.3(3) . . ?
C11D C9D C7D 116.8(4) . . ?
C4 C3 C1 124.3(5) . . ?
C4 C3 C2 122.2(5) . . ?
C1 C3 C2 113.1(5) . . ?
F9 C29 C31 117.1(5) . . ?
F9 C29 C28 118.2(5) . . ?
C31 C29 C28 124.7(5) . . ?
C16 C15 C13 123.7(5) . . ?
C16 C15 C14 122.6(5) . . ?
C13 C15 C14 113.5(5) . . ?
F16 C44 C42 117.4(5) . . ?
F16 C44 C45 118.1(5) . . ?
C42 C44 C45 124.5(5) . . ?
C8B C7B C9B 110.3(4) . . ?
C8B C7B S5B 112.8(3) . . ?
C9B C7B S5B 104.9(4) . . ?
C3B C4B S3B 123.9(4) . . ?
C3B C4B S4B 120.7(4) . . ?
S3B C4B S4B 115.4(3) . . ?
C6D C5D S5D 128.9(4) . . ?
C6D C5D S3D 116.1(4) . . ?
S5D C5D S3D 115.0(3) . . ?
N14 C38 C39 177.5(6) . . ?
C12C C10C C8C 114.3(5) . . ?
C5C C6C S4C 116.7(4) . . ?
C5C C6C S6C 126.4(4) . . ?
S4C C6C S6C 116.9(3) . . ?
C28 C27 C26 123.1(5) . . ?
C28 C27 C25 123.9(5) . . ?
C26 C27 C25 112.7(5) . . ?
C12D C10D C8D 114.6(5) . . ?
F12 C32 C30 117.7(5) . . ?
F12 C32 C33 119.1(5) . . ?
C30 C32 C33 123.2(5) . . ?
C12A C10A C8A 116.5(6) . . ?
N3 C12 C10 174.5(6) . . ?
F15 C43 C41 117.9(5) . . ?
F15 C43 C45 118.5(5) . . ?
C41 C43 C45 123.6(5) . . ?
C31 C33 C32 113.0(5) . . ?
C31 C33 C34 123.4(5) . . ?
C32 C33 C34 123.6(5) . . ?
N1 C1 C3 174.6(6) . . ?
N9 C25 C27 176.1(6) . . ?
C8A C7A C9A 111.3(6) . . ?
C8A C7A S5A 112.4(4) . . ?
C9A C7A S5A 103.8(7) . . ?
C7A C8A C10A 114.4(5) . . ?
C7A C8A S6A 112.7(4) . . ?
C10A C8A S6A 103.5(5) . . ?
C1A C2A S2A 117.3(5) . . ?
N5 C13 C15 175.1(6) . . ?
C7B C8B C10B 113.8(4) . . ?
C7B C8B S6B 114.5(4) . . ?
C10B C8B S6B 103.8(3) . . ?
N7 C23 C22 176.0(7) . . ?
N15 C47 C46 175.3(6) . . ?
C7C C8C C10C 111.6(4) . . ?
C7C C8C S5C 113.1(3) . . ?
C10C C8C S5C 104.6(3) . . ?
C2A C1A S1A 117.0(5) . . ?
C11A C9A C7A 121.4(13) . . ?
C9D C7D C8D 116.1(4) . . ?
C9D C7D S5D 104.5(3) . . ?
C8D C7D S5D 112.2(3) . . ?
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
S3C C4C 1.721(5) . ?
S3C C5C 1.744(5) . ?
S3D C4D 1.719(5) . ?
S3D C5D 1.748(5) . ?
S4D C4D 1.719(5) . ?
S4D C6D 1.740(5) . ?
S2D C3D 1.713(5) . ?
S2D C2D 1.723(5) . ?
S2C C3C 1.717(5) . ?
S2C C2C 1.724(5) . ?
S4A C4A 1.709(5) . ?
S4A C6A 1.744(5) . ?
S6C C6C 1.741(5) . ?
S6C C7C 1.840(5) . ?
S3A C4A 1.709(5) . ?
S3A C5A 1.732(6) . ?
S1D C1D 1.725(5) . ?
S1D C3D 1.726(5) . ?
S1C C3C 1.716(5) . ?
S1C C1C 1.720(6) . ?
S4B C4B 1.720(6) . ?
S4B C6B 1.731(5) . ?
S5D C5D 1.732(5) . ?
S5D C7D 1.840(5) . ?
S5C C5C 1.732(5) . ?
S5C C8C 1.839(5) . ?
S4C C4C 1.727(5) . ?
S4C C6C 1.740(5) . ?
S6D C6D 1.741(5) . ?
S6D C8D 1.825(5) . ?
S5B C5B 1.742(5) . ?
S5B C7B 1.848(5) . ?
S6B C6B 1.729(5) . ?
S6B C8B 1.815(5) . ?
S3B C4B 1.715(6) . ?
S3B C5B 1.737(5) . ?
S2B C3B 1.716(6) . ?
S2B C2B 1.722(6) . ?
S2A C3A 1.705(6) . ?
S2A C2A 1.728(7) . ?
S5A C5A 1.734(5) . ?
S5A C7A 1.831(8) . ?
S6A C6A 1.740(6) . ?
S6A C8A 1.829(6) . ?
S1B C1B 1.714(6) . ?
S1B C3B 1.720(5) . ?
S1A C1A 1.713(7) . ?
S1A C3A 1.722(6) . ?
F2 C6 1.356(6) . ?
F6 C18 1.345(6) . ?
F1 C5 1.343(6) . ?
F5 C17 1.339(6) . ?
F8 C20 1.336(6) . ?
N16 C48 1.155(8) . ?
F11 C31 1.334(7) . ?
F3 C7 1.354(5) . ?
F4 C9 1.337(6) . ?
F15 C43 1.349(7) . ?
F7 C19 1.339(6) . ?
F12 C32 1.340(7) . ?
F9 C29 1.346(7) . ?
F10 C30 1.343(7) . ?
F13 C41 1.347(7) . ?
F16 C44 1.340(6) . ?
F14 C42 1.338(7) . ?
N11 C35 1.151(9) . ?
N15 C47 1.143(8) . ?
C35 C34 1.421(8) . ?
C3C C4C 1.392(7) . ?
N12 C36 1.150(8) . ?
C41 C43 1.360(8) . ?
C41 C40 1.420(8) . ?
C2B C1B 1.334(10) . ?
C16 C15 1.408(8) . ?
C16 C17 1.410(7) . ?
C16 C18 1.416(8) . ?
C6 C9 1.355(8) . ?
C6 C4 1.403(8) . ?
C20 C18 1.350(8) . ?
C20 C21 1.435(7) . ?
C2 N2 1.145(8) . ?
C2 C3 1.425(7) . ?
C11 N4 1.145(8) . ?
C11 C10 1.432(7) . ?
C10B C12B 1.512(8) . ?
C10B C8B 1.548(7) . ?
C24 N8 1.146(8) . ?
C24 C22 1.438(8) . ?
C14 N6 1.144(8) . ?
C14 C15 1.440(8) . ?
C3D C4D 1.387(7) . ?
C7C C8C 1.526(7) . ?
C7C C9C 1.540(6) . ?
C39 C40 1.404(7) . ?
C39 C38 1.426(8) . ?
C39 C37 1.429(8) . ?
C40 C42 1.413(8) . ?
C4 C3 1.409(7) . ?
C4 C5 1.436(7) . ?
C34 C36 1.423(8) . ?
C34 C33 1.426(7) . ?
C4A C3A 1.404(7) . ?
C21 C22 1.400(8) . ?
C21 C19 1.418(7) . ?
C46 C48 1.414(8) . ?
C46 C45 1.416(7) . ?
C46 C47 1.429(8) . ?
C1D C2D 1.344(8) . ?
C6B C5B 1.370(7) . ?
C30 C32 1.369(8) . ?
C30 C28 1.415(7) . ?
C28 C29 1.404(8) . ?
C28 C27 1.412(7) . ?
C8 C10 1.398(7) . ?
C8 C7 1.418(7) . ?
C8 C9 1.438(6) . ?
C9C C11C 1.515(8) . ?
C42 C44 1.360(8) . ?
C9B C11B 1.512(9) . ?
C9B C7B 1.540(7) . ?
C3B C4B 1.394(7) . ?
C5A C6A 1.357(8) . ?
C6D C5D 1.344(7) . ?
C1C C2C 1.336(8) . ?
C17 C19 1.378(8) . ?
C10 C12 1.425(7) . ?
C31 C29 1.360(8) . ?
C31 C33 1.414(8) . ?
C45 C44 1.407(8) . ?
C45 C43 1.424(7) . ?
C37 N13 1.157(8) . ?
C22 C23 1.419(7) . ?
C7 C5 1.352(7) . ?
C26 N10 1.150(8) . ?
C26 C27 1.421(8) . ?
C8D C7D 1.546(6) . ?
C8D C10D 1.554(7) . ?
C5C C6C 1.352(7) . ?
C9D C11D 1.526(9) . ?
C9D C7D 1.526(7) . ?
C3 C1 1.413(8) . ?
C15 C13 1.428(8) . ?
C7B C8B 1.510(8) . ?
C38 N14 1.151(9) . ?
C10C C12C 1.526(8) . ?
C10C C8C 1.540(7) . ?
C27 C25 1.426(8) . ?
C10D C12D 1.510(7) . ?
C32 C33 1.418(8) . ?
C10A C12A 1.501(11) . ?
C10A C8A 1.537(9) . ?
C12 N3 1.149(7) . ?
C1 N1 1.156(8) . ?
C25 N9 1.150(8) . ?
C7A C8A 1.513(9) . ?
C7A C9A 1.568(10) . ?
C2A C1A 1.329(11) . ?
C13 N5 1.139(8) . ?
C23 N7 1.152(8) . ?
C11A C9A 1.244(16) . ?
