#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:52:58 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240485.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_7240485
loop_
_publ_author_name
'Rabideau, Brooks D.'
'Soltani, Mohammad'
'Parker, Rome A.'
'Siu, Benjamin'
'Salter, E. Alan'
'Wierzbicki, Andrzej'
'West, Kevin N.'
'Davis, Jr, James H'
_publ_section_title
;
 Tuning the melting point of selected ionic liquids through adjustment of
 the cation's dipole moment.
;
_journal_issue                   21
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              12301
_journal_page_last               12311
_journal_paper_doi               10.1039/d0cp01214a
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C24 H19 F P, C2 F6 N O4 S2'
_chemical_formula_sum            'C26 H19 F7 N O4 P S2'
_chemical_formula_weight         637.51
_chemical_name_systematic
'(4-fluorphenyl)triphenylphosphonium bistriflimide'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-25 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                102.938(3)
_cell_angle_beta                 92.159(3)
_cell_angle_gamma                109.211(3)
_cell_formula_units_Z            4
_cell_length_a                   9.5981(8)
_cell_length_b                   13.6324(11)
_cell_length_c                   22.2398(18)
_cell_measurement_reflns_used    9737
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.0849
_cell_measurement_theta_min      2.2644
_cell_volume                     2658.5(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            71141
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.139
_diffrn_reflns_theta_min         2.264
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         16986
_refine_ls_number_restraints     1242
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0440
_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)+(0.0604P)²+1.1539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12700
_reflns_number_total             16986
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp01214a2.cif
_cod_data_source_block           JD_POP_PF_0m
_cod_depositor_comments
'Adding full bibliography for 7240483--7240486.cif.'
_cod_database_code               7240485
_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   0.922
_shelx_estimated_absorpt_t_max   0.974
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
F3 F 1.17210(18) 0.99828(10) 0.52884(8) 0.0586(4) Uani 0.9503(12) 1 d D U P A 1
F4 F 1.20854(19) 0.88518(11) 0.45244(6) 0.0540(4) Uani 0.9503(12) 1 d D U P A 1
F5 F 1.36565(14) 0.95446(12) 0.53441(7) 0.0565(4) Uani 0.9503(12) 1 d D U P A 1
C49 C 1.2215(2) 0.91754(16) 0.51373(9) 0.0347(4) Uani 0.9503(12) 1 d D U P A 1
S1 S 1.12433(9) 0.80830(7) 0.54849(4) 0.02601(13) Uani 0.9503(12) 1 d D U P A 1
O1 O 1.14400(17) 0.86056(13) 0.61326(6) 0.0464(4) Uani 0.9503(12) 1 d D U P A 1
O2 O 1.19032(15) 0.72863(12) 0.52884(7) 0.0383(3) Uani 0.9503(12) 1 d D U P A 1
N1 N 0.95741(15) 0.77783(12) 0.52274(7) 0.0299(3) Uani 0.9503(12) 1 d D U P A 1
S2 S 0.87408(8) 0.69111(6) 0.46141(3) 0.02465(12) Uani 0.9503(12) 1 d D U P A 1
O3 O 0.75439(18) 0.71877(15) 0.43941(8) 0.0507(4) Uani 0.9503(12) 1 d D U P A 1
O4 O 0.96350(15) 0.65729(12) 0.41752(6) 0.0386(3) Uani 0.9503(12) 1 d D U P A 1
C50 C 0.7817(2) 0.57298(16) 0.48979(9) 0.0360(4) Uani 0.9503(12) 1 d D U P A 1
F6 F 0.69240(19) 0.59253(13) 0.53149(8) 0.0621(4) Uani 0.9503(12) 1 d D U P A 1
F7 F 0.70052(18) 0.49338(11) 0.44244(7) 0.0626(4) Uani 0.9503(12) 1 d D U P A 1
F8 F 0.87876(18) 0.54071(11) 0.51565(7) 0.0584(4) Uani 0.9503(12) 1 d D U P A 1
F3B F 1.301(3) 0.909(2) 0.4700(11) 0.056(5) Uani 0.0497(12) 1 d D U P A 2
F4B F 1.108(2) 0.9525(18) 0.4809(11) 0.048(4) Uani 0.0497(12) 1 d D U P A 2
F5B F 1.288(3) 1.0112(17) 0.5571(10) 0.054(5) Uani 0.0497(12) 1 d D U P A 2
C49B C 1.209(2) 0.9281(16) 0.5109(10) 0.039(4) Uani 0.0497(12) 1 d D U P A 2
S1B S 1.122(2) 0.8113(14) 0.5405(8) 0.035(3) Uani 0.0497(12) 1 d D U P A 2
O1B O 1.031(2) 0.842(2) 0.5843(9) 0.036(4) Uani 0.0497(12) 1 d D U P A 2
O2B O 1.244(2) 0.781(2) 0.5594(11) 0.036(4) Uani 0.0497(12) 1 d D U P A 2
N1B N 1.0344(19) 0.7228(17) 0.4802(9) 0.035(3) Uani 0.0497(12) 1 d D U P A 2
S2B S 0.8716(18) 0.6895(14) 0.4496(7) 0.042(3) Uani 0.0497(12) 1 d D U P A 2
O3B O 0.804(3) 0.7683(18) 0.4657(11) 0.033(4) Uani 0.0497(12) 1 d D U P A 2
O4B O 0.859(3) 0.636(2) 0.3860(8) 0.048(5) Uani 0.0497(12) 1 d D U P A 2
C50B C 0.767(2) 0.5826(16) 0.4835(10) 0.041(4) Uani 0.0497(12) 1 d D U P A 2
F6B F 0.623(2) 0.5448(19) 0.4621(12) 0.051(5) Uani 0.0497(12) 1 d D U P A 2
F7B F 0.813(3) 0.4990(17) 0.4714(12) 0.053(5) Uani 0.0497(12) 1 d D U P A 2
F8B F 0.774(3) 0.612(2) 0.5445(9) 0.049(5) Uani 0.0497(12) 1 d D U P A 2
F9 F 0.82294(18) 0.23999(19) 0.08664(9) 0.0642(5) Uani 0.8698(16) 1 d D U P B 1
F10 F 0.6596(3) 0.09617(14) 0.03199(9) 0.0650(5) Uani 0.8698(16) 1 d D U P B 1
F11 F 0.5934(2) 0.20170(18) 0.10214(8) 0.0579(5) Uani 0.8698(16) 1 d D U P B 1
C51 C 0.6842(3) 0.1986(3) 0.05866(14) 0.0380(6) Uani 0.8698(16) 1 d D U P B 1
S3 S 0.65970(12) 0.27196(8) 0.00268(5) 0.02639(16) Uani 0.8698(16) 1 d D U P B
1
O5 O 0.6867(2) 0.37811(13) 0.03969(8) 0.0430(4) Uani 0.8698(16) 1 d D U P B 1
O6 O 0.76070(18) 0.25475(16) -0.04091(7) 0.0469(4) Uani 0.8698(16) 1 d D U P B
1
N2 N 0.49719(18) 0.20797(13) -0.02966(7) 0.0287(3) Uani 0.8698(16) 1 d D U P B
1
S4 S 0.35322(13) 0.23322(11) -0.01096(5) 0.02697(19) Uani 0.8698(16) 1 d D U P
B 1
O7 O 0.36267(18) 0.29822(15) 0.04997(6) 0.0438(4) Uani 0.8698(16) 1 d D U P B 1
O8 O 0.2291(2) 0.13746(16) -0.03333(10) 0.0536(5) Uani 0.8698(16) 1 d D U P B 1
C52 C 0.3324(3) 0.3157(2) -0.06223(12) 0.0376(5) Uani 0.8698(16) 1 d D U P B 1
F12 F 0.4424(2) 0.40898(13) -0.04943(9) 0.0676(5) Uani 0.8698(16) 1 d D U P B 1
F13 F 0.3301(3) 0.26756(18) -0.12153(7) 0.0627(5) Uani 0.8698(16) 1 d D U P B 1
F14 F 0.2067(2) 0.3352(2) -0.05656(9) 0.0696(5) Uani 0.8698(16) 1 d D U P B 1
F9B F 0.7935(11) 0.1739(12) 0.0591(6) 0.064(3) Uani 0.1302(16) 1 d D U P B 2
F10B F 0.5572(15) 0.0958(9) 0.0496(6) 0.070(3) Uani 0.1302(16) 1 d D U P B 2
F11B F 0.6668(17) 0.2373(13) 0.1223(6) 0.073(3) Uani 0.1302(16) 1 d D U P B 2
C51B C 0.6648(17) 0.1896(12) 0.0636(7) 0.038(3) Uani 0.1302(16) 1 d D U P B 2
S3B S 0.6422(10) 0.2760(8) 0.0158(4) 0.0482(19) Uani 0.1302(16) 1 d D U P B 2
O5B O 0.7642(14) 0.3724(11) 0.0391(7) 0.066(4) Uani 0.1302(16) 1 d D U P B 2
O6B O 0.6312(13) 0.2129(11) -0.0473(4) 0.058(3) Uani 0.1302(16) 1 d D U P B 2
N2B N 0.4956(9) 0.2996(8) 0.0340(5) 0.0325(19) Uani 0.1302(16) 1 d D U P B 2
S4B S 0.3326(9) 0.2345(7) 0.0028(3) 0.0292(13) Uani 0.1302(16) 1 d D U P B 2
O7B O 0.2315(11) 0.2534(9) 0.0455(4) 0.038(2) Uani 0.1302(16) 1 d D U P B 2
O8B O 0.3047(12) 0.1262(7) -0.0315(5) 0.033(2) Uani 0.1302(16) 1 d D U P B 2
C52B C 0.3044(17) 0.3001(12) -0.0560(7) 0.048(3) Uani 0.1302(16) 1 d D U P B 2
F12B F 0.3249(14) 0.4031(7) -0.0315(5) 0.052(2) Uani 0.1302(16) 1 d D U P B 2
F13B F 0.3953(13) 0.2979(10) -0.0999(5) 0.049(2) Uani 0.1302(16) 1 d D U P B 2
F14B F 0.1659(11) 0.2566(11) -0.0838(5) 0.057(2) Uani 0.1302(16) 1 d D U P B 2
P1 P 0.25839(4) 0.29057(3) 0.25513(2) 0.02000(8) Uani 1 1 d . . . . .
P2 P 0.25814(4) 0.79005(3) 0.24783(2) 0.01972(8) Uani 1 1 d . . . . .
F1 F 0.7661(3) 0.64089(18) 0.21942(11) 0.0440(6) Uani 0.493(3) 1 d D . P C 1
F1D F 0.1099(19) -0.0656(11) 0.0344(6) 0.052(5) Uani 0.080(3) 1 d D . P D 2
F1C F -0.2385(7) 0.4369(6) 0.3014(3) 0.048(2) Uani 0.175(3) 1 d D . P E 2
F1B F 0.3936(6) 0.1181(4) 0.45697(19) 0.0427(12) Uani 0.251(3) 1 d D . P F 2
F2 F 0.7609(2) 1.13933(17) 0.20573(11) 0.0406(6) Uani 0.497(3) 1 d D . P G 1
F2D F 0.0921(19) 0.4133(11) 0.0392(7) 0.054(5) Uani 0.079(3) 1 d D . P H 2
F2C F 0.4202(5) 0.6458(4) 0.45982(19) 0.0401(12) Uani 0.248(3) 1 d D . P I 2
F2B F -0.2508(7) 0.9231(6) 0.2883(4) 0.052(2) Uani 0.176(3) 1 d D . P J 2
C1 C 0.41463(16) 0.39857(12) 0.24445(6) 0.0216(3) Uani 1 1 d . . . . .
C2 C 0.47346(17) 0.49205(12) 0.29292(7) 0.0256(3) Uani 1 1 d . . . . .
H2 H 0.430551 0.497299 0.330783 0.031 Uiso 1 1 calc R U . . .
C3 C 0.59400(18) 0.57653(13) 0.28552(8) 0.0293(3) Uani 1 1 d . . . . .
H3 H 0.635917 0.639493 0.318387 0.035 Uiso 1 1 calc R U . . .
C4 C 0.65258(18) 0.56777(14) 0.22932(8) 0.0313(3) Uani 1 1 d D . . . .
H4 H 0.734734 0.626025 0.224069 0.038 Uiso 0.507(3) 1 calc R U P C 2
C5 C 0.59543(19) 0.47718(14) 0.18078(8) 0.0312(3) Uani 1 1 d . . . . .
H5 H 0.637415 0.473379 0.142686 0.037 Uiso 1 1 calc R U . . .
C6 C 0.47589(17) 0.39174(13) 0.18832(7) 0.0254(3) Uani 1 1 d . . . . .
H6 H 0.435747 0.328700 0.155381 0.030 Uiso 1 1 calc R U . . .
C7 C 0.30598(16) 0.24170(11) 0.31853(6) 0.0210(3) Uani 1 1 d . . . . .
C8 C 0.44862(17) 0.28403(13) 0.35120(7) 0.0249(3) Uani 1 1 d . . . . .
H8 H 0.523282 0.340948 0.340464 0.030 Uiso 1 1 calc R U . . .
C9 C 0.48065(18) 0.24254(14) 0.39936(7) 0.0292(3) Uani 1 1 d . . . . .
H9 H 0.577558 0.270665 0.421600 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3712(2) 0.16014(14) 0.41493(7) 0.0305(3) Uani 1 1 d D . . . .
H10 H 0.393603 0.132514 0.448221 0.037 Uiso 0.749(3) 1 calc R U P F 1
C11 C 0.2294(2) 0.11712(13) 0.38292(7) 0.0289(3) Uani 1 1 d . . . . .
H11 H 0.155083 0.060732 0.394251 0.035 Uiso 1 1 calc R U . . .
C12 C 0.19688(17) 0.15732(12) 0.33398(7) 0.0258(3) Uani 1 1 d . . . . .
H12 H 0.100600 0.127403 0.311123 0.031 Uiso 1 1 calc R U . . .
C13 C 0.10737(16) 0.33935(12) 0.27068(7) 0.0225(3) Uani 1 1 d . . . . .
C14 C 0.04029(18) 0.33497(14) 0.32507(7) 0.0286(3) Uani 1 1 d . . . . .
H14 H 0.074853 0.306569 0.355492 0.034 Uiso 1 1 calc R U . . .
C15 C -0.0778(2) 0.37255(15) 0.33445(8) 0.0356(4) Uani 1 1 d . . . . .
H15 H -0.123250 0.370623 0.371580 0.043 Uiso 1 1 calc R U . . .
C16 C -0.12870(19) 0.41268(15) 0.28965(9) 0.0355(4) Uani 1 1 d D . . . .
H16 H -0.210285 0.437084 0.295992 0.043 Uiso 0.825(3) 1 calc R U P E 1
C17 C -0.06212(18) 0.41771(14) 0.23559(8) 0.0317(3) Uani 1 1 d . . . . .
H17 H -0.098049 0.445341 0.205114 0.038 Uiso 1 1 calc R U . . .
C18 C 0.05718(17) 0.38222(13) 0.22622(7) 0.0278(3) Uani 1 1 d . . . . .
H18 H 0.104643 0.387005 0.189724 0.033 Uiso 1 1 calc R U . . .
C19 C 0.20485(16) 0.18162(12) 0.18671(6) 0.0225(3) Uani 1 1 d . . . . .
C20 C 0.30321(19) 0.12636(13) 0.17018(7) 0.0274(3) Uani 1 1 d . . . . .
H20 H 0.396277 0.147374 0.194711 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2641(2) 0.04059(13) 0.11772(7) 0.0319(3) Uani 1 1 d . . . . .
H21 H 0.330955 0.003507 0.106014 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1275(2) 0.00945(14) 0.08262(7) 0.0354(4) Uani 1 1 d D . . . .
H22 H 0.100510 -0.049739 0.047150 0.042 Uiso 0.920(3) 1 calc R U P D 1
C23 C 0.0305(2) 0.06351(15) 0.09867(8) 0.0356(4) Uani 1 1 d . . . . .
H23 H -0.062813 0.041456 0.074113 0.043 Uiso 1 1 calc R U . . .
C24 C 0.06799(17) 0.15010(13) 0.15054(7) 0.0275(3) Uani 1 1 d . . . . .
H24 H 0.001096 0.187540 0.161296 0.033 Uiso 1 1 calc R U . . .
C25 C 0.40860(16) 0.89782(12) 0.23278(6) 0.0215(3) Uani 1 1 d . . . . .
C26 C 0.47255(17) 0.88532(12) 0.17750(7) 0.0247(3) Uani 1 1 d . . . . .
H26 H 0.434209 0.819710 0.146325 0.030 Uiso 1 1 calc R U . . .
C27 C 0.59250(18) 0.96917(13) 0.16820(7) 0.0296(3) Uani 1 1 d . . . . .
H27 H 0.635792 0.961996 0.130473 0.036 Uiso 1 1 calc R U . . .
C28 C 0.64777(18) 1.06310(13) 0.21469(8) 0.0294(3) Uani 1 1 d D . . . .
H28 H 0.730986 1.119828 0.208627 0.035 Uiso 0.503(3) 1 calc R U P G 2
C29 C 0.58592(18) 1.07734(12) 0.26985(7) 0.0269(3) Uani 1 1 d . . . . .
H29 H 0.626402 1.142654 0.301142 0.032 Uiso 1 1 calc R U . . .
C30 C 0.46451(17) 0.99515(12) 0.27869(7) 0.0250(3) Uani 1 1 d . . . . .
H30 H 0.418917 1.004417 0.315716 0.030 Uiso 1 1 calc R U . . .
C31 C 0.10405(16) 0.83548(12) 0.26247(6) 0.0218(3) Uani 1 1 d . . . . .
C32 C 0.02998(17) 0.82396(13) 0.31480(7) 0.0262(3) Uani 1 1 d . . . . .
H32 H 0.061116 0.792187 0.344225 0.031 Uiso 1 1 calc R U . . .
C33 C -0.09021(19) 0.85967(15) 0.32335(8) 0.0334(3) Uani 1 1 d . . . . .
H33 H -0.140418 0.853226 0.359049 0.040 Uiso 1 1 calc R U . . .
C34 C -0.13609(19) 0.90433(15) 0.27995(9) 0.0346(4) Uani 1 1 d D . . . .
H34 H -0.218398 0.928002 0.285946 0.042 Uiso 0.824(3) 1 calc R U P J 1
C35 C -0.06386(19) 0.91517(14) 0.22771(9) 0.0331(3) Uani 1 1 d . . . . .
H35 H -0.097091 0.945606 0.198059 0.040 Uiso 1 1 calc R U . . .
C36 C 0.05706(18) 0.88147(13) 0.21885(8) 0.0284(3) Uani 1 1 d . . . . .
H36 H 0.107723 0.889534 0.183408 0.034 Uiso 1 1 calc R U . . .
C37 C 0.31596(16) 0.75213(12) 0.31387(6) 0.0211(3) Uani 1 1 d . . . . .
C38 C 0.45460(17) 0.80857(13) 0.34938(7) 0.0251(3) Uani 1 1 d . . . . .
H38 H 0.521894 0.868974 0.338616 0.030 Uiso 1 1 calc R U . . .
C39 C 0.49312(19) 0.77594(14) 0.40025(7) 0.0297(3) Uani 1 1 d . . . . .
H39 H 0.587267 0.813687 0.424345 0.036 Uiso 1 1 calc R U . . .
C40 C 0.3947(2) 0.68856(14) 0.41593(7) 0.0302(3) Uani 1 1 d D . . . .
H40 H 0.422022 0.666568 0.450849 0.036 Uiso 0.752(3) 1 calc R U P I 1
C41 C 0.2568(2) 0.63245(13) 0.38171(7) 0.0294(3) Uani 1 1 d . . . . .
H41 H 0.189486 0.573187 0.393465 0.035 Uiso 1 1 calc R U . . .
C42 C 0.21758(18) 0.66328(12) 0.33008(7) 0.0260(3) Uani 1 1 d . . . . .
H42 H 0.124019 0.624117 0.305768 0.031 Uiso 1 1 calc R U . . .
C43 C 0.20345(16) 0.67464(11) 0.18274(6) 0.0215(3) Uani 1 1 d . . . . .
C44 C 0.30254(18) 0.61917(13) 0.16799(7) 0.0275(3) Uani 1 1 d . . . . .
H44 H 0.396781 0.642851 0.192034 0.033 Uiso 1 1 calc R U . . .
C45 C 0.2620(2) 0.52949(13) 0.11804(7) 0.0316(3) Uani 1 1 d . . . . .
H45 H 0.329103 0.492211 0.107462 0.038 Uiso 1 1 calc R U . . .
C46 C 0.1237(2) 0.49430(14) 0.08361(7) 0.0341(4) Uani 1 1 d D . . . .
H46 H 0.096280 0.432520 0.049685 0.041 Uiso 0.921(3) 1 calc R U P H 1
C47 C 0.02555(19) 0.54800(14) 0.09807(7) 0.0328(3) Uani 1 1 d . . . . .
H47 H -0.069291 0.522783 0.074305 0.039 Uiso 1 1 calc R U . . .
C48 C 0.06497(17) 0.63928(13) 0.14749(7) 0.0264(3) Uani 1 1 d . . . . .
H48 H -0.001996 0.677046 0.157047 0.032 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
F3 C49 F4 108.77(19) . . ?
F3 C49 F5 107.62(17) . . ?
F4 C49 F5 107.45(18) . . ?
F3 C49 S1 111.52(15) . . ?
F4 C49 S1 111.84(14) . . ?
F5 C49 S1 109.48(15) . . ?
O2 S1 O1 118.56(11) . . ?
O2 S1 N1 116.37(10) . . ?
O1 S1 N1 108.34(10) . . ?
O2 S1 C49 104.99(10) . . ?
O1 S1 C49 103.02(10) . . ?
N1 S1 C49 103.45(10) . . ?
S1 N1 S2 125.87(10) . . ?
O4 S2 O3 118.22(11) . . ?
O4 S2 N1 117.08(9) . . ?
O3 S2 N1 108.35(10) . . ?
O4 S2 C50 104.58(10) . . ?
O3 S2 C50 103.68(11) . . ?
N1 S2 C50 102.71(9) . . ?
F8 C50 F7 108.14(19) . . ?
F8 C50 F6 108.15(18) . . ?
F7 C50 F6 108.30(18) . . ?
F8 C50 S2 111.39(14) . . ?
F7 C50 S2 109.28(14) . . ?
F6 C50 S2 111.46(16) . . ?
F4B C49B F5B 110.4(19) . . ?
F4B C49B F3B 106.5(19) . . ?
F5B C49B F3B 107.9(18) . . ?
F4B C49B S1B 110.9(14) . . ?
F5B C49B S1B 110.3(15) . . ?
F3B C49B S1B 110.7(15) . . ?
O1B S1B O2B 120.7(17) . . ?
O1B S1B N1B 114.7(15) . . ?
O2B S1B N1B 106.2(15) . . ?
O1B S1B C49B 105.7(14) . . ?
O2B S1B C49B 104.6(14) . . ?
N1B S1B C49B 103.1(13) . . ?
S2B N1B S1B 130.9(15) . . ?
O3B S2B O4B 118.6(17) . . ?
O3B S2B N1B 115.4(14) . . ?
O4B S2B N1B 109.8(15) . . ?
O3B S2B C50B 104.2(13) . . ?
O4B S2B C50B 102.6(14) . . ?
N1B S2B C50B 104.1(13) . . ?
F8B C50B F7B 106.0(18) . . ?
F8B C50B F6B 105.6(18) . . ?
F7B C50B F6B 106.3(18) . . ?
F8B C50B S2B 113.7(16) . . ?
F7B C50B S2B 112.7(16) . . ?
F6B C50B S2B 111.9(15) . . ?
F10 C51 F9 106.9(2) . . ?
F10 C51 F11 107.4(3) . . ?
F9 C51 F11 108.1(2) . . ?
F10 C51 S3 112.1(2) . . ?
F9 C51 S3 110.2(2) . . ?
F11 C51 S3 112.0(2) . . ?
O5 S3 O6 118.94(13) . . ?
O5 S3 N2 116.34(12) . . ?
O6 S3 N2 108.46(11) . . ?
O5 S3 C51 103.98(13) . . ?
O6 S3 C51 103.23(12) . . ?
N2 S3 C51 103.71(12) . . ?
S3 N2 S4 126.19(11) . . ?
O8 S4 O7 119.51(14) . . ?
O8 S4 N2 107.79(14) . . ?
O7 S4 N2 116.91(11) . . ?
O8 S4 C52 102.76(14) . . ?
O7 S4 C52 104.37(14) . . ?
N2 S4 C52 103.07(12) . . ?
F12 C52 F14 107.8(2) . . ?
F12 C52 F13 107.4(2) . . ?
F14 C52 F13 107.7(2) . . ?
F12 C52 S4 111.67(17) . . ?
F14 C52 S4 110.56(19) . . ?
F13 C52 S4 111.55(19) . . ?
F10B C51B F11B 108.8(14) . . ?
F10B C51B F9B 108.6(13) . . ?
F11B C51B F9B 106.4(13) . . ?
F10B C51B S3B 112.4(10) . . ?
F11B C51B S3B 108.7(11) . . ?
F9B C51B S3B 111.6(11) . . ?
O5B S3B O6B 120.1(10) . . ?
O5B S3B N2B 107.5(10) . . ?
O6B S3B N2B 115.1(8) . . ?
O5B S3B C51B 103.7(9) . . ?
O6B S3B C51B 103.9(9) . . ?
N2B S3B C51B 104.8(7) . . ?
S4B N2B S3B 127.3(8) . . ?
O7B S4B O8B 117.8(8) . . ?
O7B S4B N2B 109.3(7) . . ?
O8B S4B N2B 116.2(8) . . ?
O7B S4B C52B 103.4(8) . . ?
O8B S4B C52B 103.6(7) . . ?
N2B S4B C52B 104.7(7) . . ?
F14B C52B F12B 105.7(13) . . ?
F14B C52B F13B 107.8(12) . . ?
F12B C52B F13B 106.5(12) . . ?
F14B C52B S4B 111.1(10) . . ?
F12B C52B S4B 111.4(10) . . ?
F13B C52B S4B 113.9(10) . . ?
C1 P1 C19 110.25(7) . . ?
C1 P1 C7 110.04(7) . . ?
C19 P1 C7 107.85(7) . . ?
C1 P1 C13 108.36(7) . . ?
C19 P1 C13 109.96(7) . . ?
C7 P1 C13 110.39(7) . . ?
C37 P2 C25 109.43(7) . . ?
C37 P2 C31 110.38(7) . . ?
C25 P2 C31 108.30(7) . . ?
C37 P2 C43 108.08(7) . . ?
C25 P2 C43 110.98(7) . . ?
C31 P2 C43 109.69(7) . . ?
C6 C1 C2 119.99(14) . . ?
C6 C1 P1 120.91(11) . . ?
C2 C1 P1 119.09(11) . . ?
C3 C2 C1 119.97(14) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 118.88(15) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
F1 C4 C5 115.14(18) . . ?
F1 C4 C3 122.67(19) . . ?
C5 C4 C3 122.14(15) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 119.14(14) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 119.87(14) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C12 C7 C8 120.05(13) . . ?
C12 C7 P1 118.14(11) . . ?
C8 C7 P1 121.79(11) . . ?
C9 C8 C7 119.67(14) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 119.81(15) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
F1B C10 C9 122.9(3) . . ?
F1B C10 C11 115.8(3) . . ?
C9 C10 C11 121.23(15) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 119.32(15) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 119.90(14) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 C18 120.12(14) . . ?
C14 C13 P1 121.83(11) . . ?
C18 C13 P1 118.05(11) . . ?
C15 C14 C13 119.52(15) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 119.96(15) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
F1C C16 C15 113.9(4) . . ?
F1C C16 C17 125.2(4) . . ?
C15 C16 C17 120.82(16) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.74(15) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 119.81(14) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C24 C19 C20 119.82(14) . . ?
C24 C19 P1 121.76(12) . . ?
C20 C19 P1 118.42(11) . . ?
C21 C20 C19 119.78(15) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 119.85(16) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
F1D C22 C23 126.1(8) . . ?
F1D C22 C21 113.2(8) . . ?
C23 C22 C21 120.60(15) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.48(16) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 119.47(16) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
C26 C25 C30 120.12(14) . . ?
C26 C25 P2 121.23(11) . . ?
C30 C25 P2 118.63(11) . . ?
C27 C26 C25 119.80(14) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 118.96(14) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
F2 C28 C27 118.11(17) . . ?
F2 C28 C29 119.68(17) . . ?
C27 C28 C29 122.21(15) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 119.02(14) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C25 119.85(14) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
C32 C31 C36 120.25(14) . . ?
C32 C31 P2 121.85(11) . . ?
C36 C31 P2 117.89(11) . . ?
C33 C32 C31 119.28(15) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 120.00(15) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
F2B C34 C33 115.0(4) . . ?
F2B C34 C35 123.7(4) . . ?
C33 C34 C35 120.99(16) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 119.84(16) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 119.64(15) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C42 C37 C38 119.75(13) . . ?
C42 C37 P2 118.05(11) . . ?
C38 C37 P2 122.20(11) . . ?
C39 C38 C37 119.69(15) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C38 119.95(15) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
F2C C40 C39 126.1(3) . . ?
F2C C40 C41 112.6(3) . . ?
C39 C40 C41 121.14(14) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 119.54(15) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C37 119.92(14) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C48 C43 C44 120.00(13) . . ?
C48 C43 P2 121.26(12) . . ?
C44 C43 P2 118.74(11) . . ?
C45 C44 C43 119.57(15) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 120.08(16) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
F2D C46 C47 121.5(8) . . ?
F2D C46 C45 117.8(8) . . ?
C47 C46 C45 120.65(15) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 120.21(16) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 119.48(15) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
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
F3 C49 1.319(3) . ?
F4 C49 1.323(2) . ?
F5 C49 1.330(2) . ?
C49 S1 1.828(2) . ?
S1 O2 1.4258(16) . ?
S1 O1 1.4317(15) . ?
S1 N1 1.5663(16) . ?
N1 S2 1.5721(15) . ?
S2 O4 1.4226(14) . ?
S2 O3 1.4236(15) . ?
S2 C50 1.826(2) . ?
C50 F8 1.317(3) . ?
C50 F7 1.328(2) . ?
C50 F6 1.329(2) . ?
F3B C49B 1.338(16) . ?
F4B C49B 1.328(16) . ?
F5B C49B 1.329(16) . ?
C49B S1B 1.817(15) . ?
S1B O1B 1.419(15) . ?
S1B O2B 1.442(15) . ?
S1B N1B 1.575(14) . ?
N1B S2B 1.558(14) . ?
S2B O3B 1.420(14) . ?
S2B O4B 1.420(14) . ?
S2B C50B 1.812(15) . ?
C50B F8B 1.319(16) . ?
C50B F7B 1.331(16) . ?
C50B F6B 1.332(16) . ?
F9 C51 1.328(3) . ?
F10 C51 1.326(3) . ?
F11 C51 1.329(3) . ?
C51 S3 1.816(3) . ?
S3 O5 1.4292(19) . ?
S3 O6 1.4328(18) . ?
S3 N2 1.5654(18) . ?
N2 S4 1.579(2) . ?
S4 O8 1.419(2) . ?
S4 O7 1.4246(17) . ?
S4 C52 1.819(3) . ?
C52 F12 1.321(3) . ?
C52 F14 1.323(3) . ?
C52 F13 1.331(3) . ?
F9B C51B 1.325(14) . ?
F10B C51B 1.315(14) . ?
F11B C51B 1.318(15) . ?
C51B S3B 1.811(13) . ?
S3B O5B 1.415(11) . ?
S3B O6B 1.451(11) . ?
S3B N2B 1.591(11) . ?
N2B S4B 1.564(10) . ?
S4B O7B 1.427(9) . ?
S4B O8B 1.433(10) . ?
S4B C52B 1.799(13) . ?
C52B F14B 1.326(14) . ?
C52B F12B 1.332(14) . ?
C52B F13B 1.335(14) . ?
P1 C1 1.7898(15) . ?
P1 C19 1.7923(14) . ?
P1 C7 1.7923(14) . ?
P1 C13 1.7979(15) . ?
P2 C37 1.7887(14) . ?
P2 C25 1.7934(15) . ?
P2 C31 1.7960(15) . ?
P2 C43 1.7960(14) . ?
F1 C4 1.277(3) . ?
F1D C22 1.267(10) . ?
F1C C16 1.224(6) . ?
F1B C10 1.247(4) . ?
F2 C28 1.291(2) . ?
F2D C46 1.247(10) . ?
F2C C40 1.298(4) . ?
F2B C34 1.221(6) . ?
C1 C6 1.3973(19) . ?
C1 C2 1.404(2) . ?
C2 C3 1.384(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.396(2) . ?
C7 C8 1.397(2) . ?
C8 C9 1.387(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.395(2) . ?
C13 C18 1.400(2) . ?
C14 C15 1.394(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.397(2) . ?
C19 C20 1.401(2) . ?
C20 C21 1.392(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.3963(19) . ?
C25 C30 1.405(2) . ?
C26 C27 1.390(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.398(2) . ?
C31 C36 1.401(2) . ?
C32 C33 1.396(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.399(2) . ?
C37 C38 1.400(2) . ?
C38 C39 1.384(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.394(2) . ?
C43 C44 1.404(2) . ?
C44 C45 1.388(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
