#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/08/4340816.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_4340816
loop_
_publ_author_name
'Berenguer, Jesús R'
'Lalinde, Elena'
'Martín, Antonio'
'Moreno, M. Teresa'
'Ruiz, Santiago'
'Sánchez, Sergio'
'Shahsavari, Hamid R.'
_publ_section_title
;
 Photophysical Responses in Pt2Pb Clusters Driven by Solvent Interactions
 and Structural Changes in the Pb(II) Environment.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8770
_journal_page_last               8785
_journal_paper_doi               10.1021/ic501458q
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C46 H22 F16 N4 Pb1 Pt2 S2, 4(C6 H6)'
_chemical_formula_sum            'C70 H46 F16 N4 Pb Pt2 S2'
_chemical_formula_weight         1908.6
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2014-01-16T10:35:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.719(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1644(8)
_cell_length_b                   11.8412(4)
_cell_length_c                   21.9793(5)
_cell_measurement_reflns_used    7402
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     6435.0(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.116895E-1
_diffrn_orient_matrix_UB_12      0.758063E-1
_diffrn_orient_matrix_UB_13      0.176277E-1
_diffrn_orient_matrix_UB_21      0.27386E-1
_diffrn_orient_matrix_UB_22      -0.369373E-1
_diffrn_orient_matrix_UB_23      0.327558E-1
_diffrn_orient_matrix_UB_31      0.273699E-1
_diffrn_orient_matrix_UB_32      0.45828E-2
_diffrn_orient_matrix_UB_33      -0.275772E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7408
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         3.28
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    7.105
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.97
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.86
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7408
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0268P)²+27.8394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                6662
_reflns_number_total             7408
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic501458q_si_003.cif
_cod_data_source_block           6_4C6H6
_cod_depositor_comments
'Adding full bibliography for 4340810--4340817.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C70 H46 F16 N4 Pb1 Pt2 S2'
_cod_database_code               4340816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.946173(5) 0.414818(10) 0.622144(5) 0.01905(4) Uani 1 1 d . A .
Pb1 Pb 1 0.363548(15) 0.75 0.02216(5) Uani 1 2 d S . .
C2 C 1.03796(16) 0.5879(3) 0.62491(17) 0.0302(8) Uani 1 1 d . . .
H2 H 1.0212 0.6283 0.6523 0.036 Uiso 1 1 calc R . .
C3 C 1.08425(17) 0.6314(4) 0.60866(19) 0.0398(10) Uani 1 1 d . . .
H3 H 1.0984 0.6999 0.6249 0.048 Uiso 1 1 calc R . .
C4 C 1.10910(16) 0.5716(4) 0.56796(18) 0.0411(10) Uani 1 1 d . . .
H4 H 1.1404 0.5993 0.5566 0.049 Uiso 1 1 calc R . .
C5 C 1.08715(15) 0.4701(4) 0.54422(17) 0.0350(9) Uani 1 1 d . . .
H5 H 1.1036 0.429 0.5168 0.042 Uiso 1 1 calc R . .
C6 C 1.03021(16) 0.2536(4) 0.49685(17) 0.0351(9) Uani 1 1 d . . .
H6 H 1.0621 0.2699 0.4829 0.042 Uiso 1 1 calc R . .
C7 C 1.00084(18) 0.1584(4) 0.4757(2) 0.0414(10) Uani 1 1 d . . .
H7 H 1.0127 0.1112 0.4471 0.05 Uiso 1 1 calc R . .
C8 C 0.95415(19) 0.1333(4) 0.49689(19) 0.0400(10) Uani 1 1 d . . .
H8 H 0.9347 0.0686 0.4829 0.048 Uiso 1 1 calc R . .
C9 C 0.93579(15) 0.2043(3) 0.53927(17) 0.0313(8) Uani 1 1 d . . .
H9 H 0.9039 0.1868 0.5528 0.038 Uiso 1 1 calc R . .
C10 C 0.96446(13) 0.3011(3) 0.56169(15) 0.0234(7) Uani 1 1 d . . .
C11 C 1.01220(14) 0.3256(3) 0.53919(15) 0.0257(7) Uani 1 1 d . . .
C12 C 1.04014(14) 0.4301(3) 0.56168(16) 0.0265(7) Uani 1 1 d . . .
C13 C 0.87580(13) 0.3362(3) 0.62761(15) 0.0215(7) Uani 1 1 d . . .
C14 C 0.82739(14) 0.3735(3) 0.59274(16) 0.0266(7) Uani 1 1 d . . .
C15 C 0.77772(15) 0.3240(4) 0.59359(19) 0.0369(9) Uani 1 1 d . . .
C16 C 0.77512(15) 0.2316(4) 0.63197(19) 0.0372(9) Uani 1 1 d . . .
C17 C 0.82160(15) 0.1911(3) 0.66695(17) 0.0323(8) Uani 1 1 d . . .
C18 C 0.87045(13) 0.2419(3) 0.66343(16) 0.0248(7) Uani 1 1 d . . .
C19 C 0.88548(14) 0.4995(3) 0.73681(16) 0.0272(7) Uani 1 1 d . A .
C20 C 0.83328(15) 0.5422(4) 0.73061(17) 0.0333(8) Uani 1 1 d . . .
H20 H 0.8228 0.6051 0.7059 0.04 Uiso 1 1 calc R . .
C21 C 0.79735(15) 0.4896(4) 0.76178(18) 0.0375(9) Uani 1 1 d . A .
H21 H 0.7621 0.5159 0.758 0.045 Uiso 1 1 calc R . .
C22 C 0.81457(16) 0.3968(3) 0.79884(17) 0.0331(8) Uani 1 1 d D . .
C23 C 0.86738(15) 0.3609(3) 0.80398(17) 0.0306(8) Uani 1 1 d . A .
H23 H 0.879 0.2993 0.8292 0.037 Uiso 1 1 calc R . .
C25 C 0.85355(18) 0.7436(4) 0.5808(2) 0.0391(9) Uani 1 1 d . . .
H25 H 0.8578 0.6686 0.5934 0.047 Uiso 1 1 calc R . .
C26 C 0.81943(17) 0.7703(4) 0.5267(2) 0.0420(10) Uani 1 1 d . . .
H26 H 0.8011 0.7135 0.5021 0.05 Uiso 1 1 calc R . .
C27 C 0.81227(19) 0.8822(5) 0.5085(2) 0.0490(12) Uani 1 1 d . . .
H27 H 0.7889 0.9006 0.4719 0.059 Uiso 1 1 calc R . .
C28 C 0.83980(19) 0.9660(4) 0.5447(2) 0.0535(12) Uani 1 1 d . . .
H28 H 0.835 1.0411 0.5325 0.064 Uiso 1 1 calc R . .
C29 C 0.8743(2) 0.9391(4) 0.5986(2) 0.0491(11) Uani 1 1 d . . .
H29 H 0.8929 0.996 0.6229 0.059 Uiso 1 1 calc R . .
C30 C 0.88158(19) 0.8275(4) 0.6169(2) 0.0434(10) Uani 1 1 d . . .
H30 H 0.9052 0.8091 0.6533 0.052 Uiso 1 1 calc R . .
C31 C 0.9417(3) 0.0685(5) 0.8587(3) 0.0664(16) Uani 1 1 d . . .
H31 H 0.9617 0.1282 0.8786 0.08 Uiso 1 1 calc R . .
C32 C 0.9631(3) 0.0029(6) 0.8198(3) 0.0722(17) Uani 1 1 d . . .
H32 H 0.9982 0.0169 0.8141 0.087 Uiso 1 1 calc R . .
C33 C 0.9350(4) -0.0830(7) 0.7890(3) 0.093(2) Uani 1 1 d . . .
H33 H 0.9505 -0.1272 0.762 0.112 Uiso 1 1 calc R . .
C34 C 0.8848(4) -0.1042(8) 0.7971(4) 0.108(3) Uani 1 1 d . . .
H34 H 0.8656 -0.1632 0.7753 0.13 Uiso 1 1 calc R . .
C35 C 0.8606(3) -0.0414(11) 0.8368(5) 0.123(4) Uani 1 1 d . . .
H35 H 0.8256 -0.057 0.8425 0.148 Uiso 1 1 calc R . .
C36 C 0.8911(4) 0.0485(7) 0.8691(3) 0.089(2) Uani 1 1 d . . .
H36 H 0.8766 0.0929 0.8968 0.107 Uiso 1 1 calc R . .
N1 N 1.01615(11) 0.4888(2) 0.60247(13) 0.0242(6) Uani 1 1 d . . .
N2 N 0.90236(12) 0.4114(3) 0.77406(14) 0.0277(6) Uani 1 1 d . . .
F14 F 0.82677(9) 0.4642(2) 0.55504(11) 0.0412(6) Uani 1 1 d . . .
F15 F 0.73219(10) 0.3635(3) 0.55830(15) 0.0628(8) Uani 1 1 d . . .
F16 F 0.72695(10) 0.1841(3) 0.63427(15) 0.0629(8) Uani 1 1 d . . .
F17 F 0.81968(10) 0.1020(2) 0.70450(13) 0.0515(7) Uani 1 1 d . . .
F18 F 0.91494(8) 0.19414(19) 0.69865(10) 0.0338(5) Uani 1 1 d . . .
S1 S 0.93343(4) 0.55816(8) 0.69716(5) 0.0340(2) Uani 1 1 d . . .
C24A C 0.77683(19) 0.3382(4) 0.8326(2) 0.0493(11) Uani 0.7 1 d P A 1
F1A F 0.7963(5) 0.2446(7) 0.8609(3) 0.106(4) Uani 0.7 1 d P A 1
F2A F 0.7636(3) 0.4031(5) 0.8787(3) 0.093(2) Uani 0.7 1 d P A 1
F3A F 0.7297(2) 0.3125(8) 0.7971(3) 0.114(3) Uani 0.7 1 d P A 1
C24B C 0.77683(19) 0.3382(4) 0.8326(2) 0.0493(11) Uani 0.3 1 d PD A 2
F1B F 0.8000(12) 0.287(2) 0.8817(8) 0.106(4) Uani 0.3 1 d PD A 2
F2B F 0.7371(6) 0.3974(13) 0.8411(7) 0.093(2) Uani 0.3 1 d PD A 2
F3B F 0.7572(5) 0.2542(11) 0.7987(7) 0.114(3) Uani 0.3 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
F F 0.0171 0.0103 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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
C10 Pt1 C13 92.38(13) . .
C10 Pt1 N1 80.66(13) . .
C13 Pt1 N1 171.34(12) . .
C10 Pt1 S1 174.29(10) . .
C13 Pt1 S1 93.08(9) . .
N1 Pt1 S1 94.05(9) . .
C10 Pt1 Pb1 111.85(9) . .
C13 Pt1 Pb1 95.78(9) . .
N1 Pt1 Pb1 91.62(8) . .
S1 Pt1 Pb1 65.91(3) . .
N2 Pb1 N2 155.47(14) 2_756 .
N2 Pb1 Pt1 82.44(7) 2_756 2_756
N2 Pb1 Pt1 92.53(6) . 2_756
N2 Pb1 Pt1 92.53(6) 2_756 .
N2 Pb1 Pt1 82.44(6) . .
Pt1 Pb1 Pt1 156.223(8) 2_756 .
N2 Pb1 S1 55.73(7) 2_756 2_756
N2 Pb1 S1 103.40(7) . 2_756
Pt1 Pb1 S1 48.59(2) 2_756 2_756
Pt1 Pb1 S1 109.90(2) . 2_756
N2 Pb1 S1 103.40(7) 2_756 .
N2 Pb1 S1 55.73(7) . .
Pt1 Pb1 S1 109.90(2) 2_756 .
Pt1 Pb1 S1 48.59(2) . .
S1 Pb1 S1 77.59(4) 2_756 .
N1 C2 C3 122.4(4) . .
N1 C2 H2 118.8 . .
C3 C2 H2 118.8 . .
C4 C3 C2 118.8(4) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 C5 119.6(4) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C5 C12 119.4(4) . .
C4 C5 H5 120.3 . .
C12 C5 H5 120.3 . .
C7 C6 C11 120.2(4) . .
C7 C6 H6 119.9 . .
C11 C6 H6 119.9 . .
C8 C7 C6 120.0(4) . .
C8 C7 H7 120 . .
C6 C7 H7 120 . .
C7 C8 C9 120.4(4) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C10 C9 C8 121.2(3) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C9 C10 C11 117.6(3) . .
C9 C10 Pt1 128.2(3) . .
C11 C10 Pt1 114.1(3) . .
C6 C11 C10 120.6(3) . .
C6 C11 C12 123.1(3) . .
C10 C11 C12 116.3(3) . .
N1 C12 C5 120.7(4) . .
N1 C12 C11 114.2(3) . .
C5 C12 C11 125.1(4) . .
C14 C13 C18 113.7(3) . .
C14 C13 Pt1 120.6(3) . .
C18 C13 Pt1 125.6(2) . .
F14 C14 C15 115.9(3) . .
F14 C14 C13 120.0(3) . .
C15 C14 C13 124.1(3) . .
F15 C15 C14 121.4(4) . .
F15 C15 C16 119.5(4) . .
C14 C15 C16 119.1(3) . .
F16 C16 C17 121.1(4) . .
F16 C16 C15 119.7(4) . .
C17 C16 C15 119.2(3) . .
F17 C17 C16 119.8(3) . .
F17 C17 C18 120.6(3) . .
C16 C17 C18 119.6(3) . .
F18 C18 C17 115.7(3) . .
F18 C18 C13 120.1(3) . .
C17 C18 C13 124.2(3) . .
N2 C19 C20 121.8(3) . .
N2 C19 S1 116.1(3) . .
C20 C19 S1 122.1(3) . .
C21 C20 C19 118.7(4) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
C20 C21 C22 119.1(3) . .
C20 C21 H21 120.4 . .
C22 C21 H21 120.4 . .
C23 C22 C21 118.8(4) . .
C23 C22 C24A 120.8(4) . .
C21 C22 C24A 120.3(4) . .
N2 C23 C22 122.4(4) . .
N2 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
C26 C25 C30 120.2(4) . .
C26 C25 H25 119.9 . .
C30 C25 H25 119.9 . .
C25 C26 C27 119.9(4) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C28 C27 C26 119.9(4) . .
C28 C27 H27 120 . .
C26 C27 H27 120 . .
C29 C28 C27 120.2(5) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 120.1(4) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C25 C30 C29 119.6(4) . .
C25 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C32 C31 C36 120.6(7) . .
C32 C31 H31 119.7 . .
C36 C31 H31 119.7 . .
C31 C32 C33 121.5(7) . .
C31 C32 H32 119.3 . .
C33 C32 H32 119.3 . .
C34 C33 C32 119.8(8) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C33 C34 C35 121.8(8) . .
C33 C34 H34 119.1 . .
C35 C34 H34 119.1 . .
C34 C35 C36 117.3(7) . .
C34 C35 H35 121.3 . .
C36 C35 H35 121.3 . .
C31 C36 C35 119.0(8) . .
C31 C36 H36 120.5 . .
C35 C36 H36 120.5 . .
C2 N1 C12 119.0(3) . .
C2 N1 Pt1 126.3(3) . .
C12 N1 Pt1 114.7(2) . .
C23 N2 C19 119.0(3) . .
C23 N2 Pb1 135.9(2) . .
C19 N2 Pb1 104.0(2) . .
C19 S1 Pt1 104.47(12) . .
C19 S1 Pb1 83.59(12) . .
Pt1 S1 Pb1 65.50(2) . .
F1A C24A F3A 107.3(8) . .
F1A C24A F2A 104.1(6) . .
F3A C24A F2A 104.5(6) . .
F1A C24A C22 114.3(6) . .
F3A C24A C22 113.5(5) . .
F2A C24A C22 112.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C10 2.005(3) .
Pt1 C13 2.024(3) .
Pt1 N1 2.083(3) .
Pt1 S1 2.4288(9) .
Pt1 Pb1 2.94694(14) .
Pb1 N2 2.669(3) 2_756
Pb1 N2 2.669(3) .
Pb1 Pt1 2.94694(14) 2_756
Pb1 S1 2.9566(11) 2_756
Pb1 S1 2.9566(11) .
C2 N1 1.349(5) .
C2 C3 1.380(5) .
C2 H2 0.93 .
C3 C4 1.379(7) .
C3 H3 0.93 .
C4 C5 1.383(6) .
C4 H4 0.93 .
C5 C12 1.393(5) .
C5 H5 0.93 .
C6 C7 1.380(6) .
C6 C11 1.399(5) .
C6 H6 0.93 .
C7 C8 1.374(6) .
C7 H7 0.93 .
C8 C9 1.396(5) .
C8 H8 0.93 .
C9 C10 1.394(5) .
C9 H9 0.93 .
C10 C11 1.412(5) .
C11 C12 1.463(5) .
C12 N1 1.361(5) .
C13 C14 1.386(5) .
C13 C18 1.387(5) .
C14 F14 1.354(4) .
C14 C15 1.384(5) .
C15 F15 1.342(4) .
C15 C16 1.390(6) .
C16 F16 1.346(4) .
C16 C17 1.362(6) .
C17 F17 1.346(4) .
C17 C18 1.384(5) .
C18 F18 1.360(4) .
C19 N2 1.345(5) .
C19 C20 1.390(5) .
C19 S1 1.758(4) .
C20 C21 1.381(6) .
C20 H20 0.93 .
C21 C22 1.388(6) .
C21 H21 0.93 .
C22 C23 1.380(5) .
C22 C24A 1.482(6) .
C23 N2 1.334(5) .
C23 H23 0.93 .
C25 C26 1.369(6) .
C25 C30 1.380(6) .
C25 H25 0.93 .
C26 C27 1.385(7) .
C26 H26 0.93 .
C27 C28 1.375(7) .
C27 H27 0.93 .
C28 C29 1.369(7) .
C28 H28 0.93 .
C29 C30 1.384(7) .
C29 H29 0.93 .
C30 H30 0.93 .
C31 C32 1.339(9) .
C31 C36 1.354(10) .
C31 H31 0.93 .
C32 C33 1.347(9) .
C32 H32 0.93 .
C33 C34 1.333(12) .
C33 H33 0.93 .
C34 C35 1.372(14) .
C34 H34 0.93 .
C35 C36 1.423(13) .
C35 H35 0.93 .
C36 H36 0.93 .
C24A F1A 1.321(8) .
C24A F3A 1.329(7) .
C24A F2A 1.361(7) .
