#------------------------------------------------------------------------------
#$Date: 2019-09-19 11:42:17 +0300 (Thu, 19 Sep 2019) $
#$Revision: 218531 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/39/7233948.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_7233948
loop_
_publ_author_name
'Mikkel A. Christensen'
'Christian R. Parker'
'Thomas Just Sorensen'
'Sebastian de Graaf'
'Thorbjorn J. Morsing'
'Theis Brock-Nannestad'
'Jesper Bendix'
'Michael M. Haley'
'Peter Rapta'
'Andrey Danilov'
'Sergey Kubatkin'
'Ole Hammerich'
'Mogens Brondsted Nielsen'
_publ_section_title
;
 Mixed valence radical cations and intermolecular complexes derived from
 indenofluorene-extended tetrathiafulvalenes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10428
_journal_page_last               10438
_journal_paper_doi               10.1039/C4TC02178A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         '(C34 H30 S8), 1.5(B F4)'
_chemical_formula_sum            'C34 H30 B1.5 F6 S8'
_chemical_formula_weight         825.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_cell_angle_alpha                115.025(3)
_cell_angle_beta                 92.031(4)
_cell_angle_gamma                96.727(4)
_cell_formula_units_Z            2
_cell_length_a                   7.3803(8)
_cell_length_b                   15.8329(15)
_cell_length_c                   16.5567(15)
_cell_measurement_temperature    122(2)
_cell_volume                     1733.2(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_unetI/netI     0.1483
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16846
_diffrn_reflns_theta_full        25.0262
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.575
_exptl_crystal_density_diffrn    1.5814
_exptl_crystal_F_000             849.3729
_exptl_crystal_size_max          0.815
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.033
_refine_diff_density_max         2.1537
_refine_diff_density_min         -1.1388
_refine_diff_density_rms         0.2413
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             8.2270
_refine_ls_goodness_of_fit_ref   1.0575
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    73
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.0566
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1208P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2365
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              16
_reflns_limit_k_min              -18
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3698
_reflns_number_total             6108
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_database_code               7233948
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_disorder_group
S5 S 0.2212(3) 0.02314(12) 0.37449(12) 0.0283(5) Uani 1.000000 . .
S7 S 0.1418(2) 0.22372(11) 0.44671(11) 0.0210(4) Uani 1.000000 . .
S8 S 0.2214(2) 0.25679(12) 0.62865(12) 0.0241(4) Uani 1.000000 . .
S6 S 0.2966(3) 0.05856(13) 0.57963(13) 0.0361(5) Uani 1.000000 . .
S2 S 0.8869(3) 0.88076(13) 0.92661(13) 0.0341(5) Uani 1.000000 . .
S3 S 0.7335(2) 0.70717(12) 0.76254(11) 0.0217(4) Uani 1.000000 . .
S4 S 0.8038(2) 0.57911(12) 0.83784(11) 0.0219(4) Uani 1.000000 . .
S1 S 0.9735(3) 0.73488(14) 1.01400(13) 0.0406(6) Uani 1.000000 . .
F1 F 0.1401(7) 0.8266(4) 0.7237(5) 0.081(2) Uani 1.000000 . .
F2 F 0.4412(6) 0.8203(3) 0.7170(3) 0.0427(12) Uani 1.000000 . .
F3 F 0.2877(11) 0.9068(5) 0.6632(5) 0.097(2) Uani 1.000000 . .
F4 F 0.3496(12) 0.9569(5) 0.8026(6) 0.149(4) Uani 1.000000 . .
C34 C 0.1958(15) -0.0409(7) 0.1963(6) 0.059(3) Uani 1.000000 . .
H34a H 0.3226(15) -0.0492(7) 0.1933(6) 0.089(4) Uiso 1.000000 R .
H34b H 0.1259(15) -0.0945(7) 0.1993(6) 0.089(4) Uiso 1.000000 R .
H34c H 0.1516(15) -0.0351(7) 0.1439(6) 0.089(4) Uiso 1.000000 R .
C33 C 0.1760(11) 0.0462(5) 0.2779(5) 0.0325(19) Uani 1.000000 . .
H33a H 0.0531(11) 0.0617(5) 0.2761(5) 0.039(2) Uiso 1.000000 R .
H33b H 0.2625(11) 0.0989(5) 0.2810(5) 0.039(2) Uiso 1.000000 R .
C32 C 0.2020(9) 0.1296(4) 0.4625(5) 0.0208(15) Uani 1.000000 . .
C30 C 0.1624(9) 0.3027(4) 0.5558(4) 0.0165(14) Uani 1.000000 . .
C26 C 0.1354(8) 0.3966(4) 0.5853(4) 0.0153(14) Uani 1.000000 . .
C27 C 0.0616(8) 0.4395(4) 0.5325(4) 0.0128(13) Uani 1.000000 . .
C28 C 0.0725(8) 0.5386(4) 0.5881(4) 0.0129(13) Uani 1.000000 . .
C29 C -0.0150(8) 0.4011(4) 0.4439(4) 0.0122(13) Uani 1.000000 . .
H29 H -0.0266(8) 0.3367(4) 0.4077(4) 0.0147(16) Uiso 1.000000 R .
C31 C 0.2349(9) 0.1457(5) 0.5505(5) 0.0242(17) Uani 1.000000 . .
C24 C 0.1881(8) 0.4731(4) 0.6783(4) 0.0174(14) Uani 1.000000 . .
C25 C 0.2662(9) 0.4730(5) 0.7552(4) 0.0221(16) Uani 1.000000 . .
H25 H 0.2889(9) 0.4170(5) 0.7564(4) 0.0265(19) Uiso 1.000000 R .
C20 C 0.3096(9) 0.5567(5) 0.8297(5) 0.0287(18) Uani 1.000000 . .
H20 H 0.3624(9) 0.5570(5) 0.8817(5) 0.034(2) Uiso 1.000000 R .
C21 C 0.2771(10) 0.6406(5) 0.8296(5) 0.0281(17) Uani 1.000000 . .
H21 H 0.3074(10) 0.6963(5) 0.8814(5) 0.034(2) Uiso 1.000000 R .
C22 C 0.1998(9) 0.6427(5) 0.7531(4) 0.0204(15) Uani 1.000000 . .
H22 H 0.1796(9) 0.6993(5) 0.7525(4) 0.0244(18) Uiso 1.000000 R .
C23 C 0.1539(9) 0.5587(5) 0.6781(4) 0.0165(14) Uani 1.000000 . .
C7 C 0.8335(9) 0.7585(5) 0.8718(4) 0.0212(15) Uani 1.000000 . .
C9 C 0.7196(8) 0.5921(4) 0.7453(4) 0.0148(14) Uani 1.000000 . .
C10 C 0.6552(9) 0.5148(4) 0.6656(4) 0.0168(14) Uani 1.000000 . .
C18 C 0.5754(8) 0.5185(4) 0.5857(4) 0.0145(14) Uani 1.000000 . .
C17 C 0.5505(8) 0.4262(4) 0.5140(4) 0.0143(14) Uani 1.000000 . .
C19 C 0.5209(8) 0.5947(4) 0.5710(4) 0.0161(14) Uani 1.000000 . .
H19 H 0.5332(8) 0.6554(4) 0.6166(4) 0.0194(17) Uiso 1.000000 R .
C8 C 0.8679(10) 0.6966(4) 0.9066(4) 0.0208(15) Uani 1.000000 . .
C3 C 0.9852(16) 0.6260(6) 1.0228(6) 0.066(3) Uani 1.000000 . .
H3aa H 0.8765(16) 0.5808(6) 0.9927(6) 0.079(4) Uiso 0.55(2) R 1
H3ab H 1.0923(16) 0.5988(6) 0.9970(6) 0.079(4) Uiso 0.55(2) R 1
H3bc H 0.8652(16) 0.6001(6) 1.0310(6) 0.079(4) Uiso 0.45(2) R 2
H3bd H 1.0263(16) 0.5803(6) 0.9687(6) 0.079(4) Uiso 0.45(2) R 2
C16 C 0.6166(8) 0.3627(4) 0.5491(4) 0.0165(14) Uani 1.000000 . .
C11 C 0.6732(8) 0.4153(4) 0.6406(4) 0.0155(14) Uani 1.000000 . .
C12 C 0.7338(9) 0.3695(5) 0.6898(5) 0.0240(16) Uani 1.000000 . .
H12 H 0.7682(9) 0.4025(5) 0.7509(5) 0.029(2) Uiso 1.000000 R .
C13 C 0.7416(9) 0.2737(5) 0.6457(5) 0.0230(16) Uani 1.000000 . .
H13 H 0.7811(9) 0.2425(5) 0.6782(5) 0.0276(19) Uiso 1.000000 R .
C14 C 0.6927(9) 0.2236(5) 0.5553(5) 0.0226(16) Uani 1.000000 . .
H14 H 0.7045(9) 0.1600(5) 0.5274(5) 0.0271(19) Uiso 1.000000 R .
C15 C 0.6257(9) 0.2667(5) 0.5048(5) 0.0204(15) Uani 1.000000 . .
H15 H 0.5885(9) 0.2327(5) 0.4441(5) 0.0245(18) Uiso 1.000000 R .
B1 B 0.3061(14) 0.8782(7) 0.7372(8) 0.046(3) Uani 1.000000 . .
C6 C 0.5687(15) 0.8693(8) 1.0100(8) 0.078(3) Uani 1.000000 . .
H6aa H 0.5624(15) 0.8020(8) 0.9804(8) 0.117(5) Uiso 0.71(2) R 1
H6ab H 0.6399(15) 0.8931(8) 1.0668(8) 0.117(5) Uiso 0.71(2) R 1
H6ac H 0.4472(15) 0.8853(8) 1.0192(8) 0.117(5) Uiso 0.71(2) R 1
H6bd H 0.4849(15) 0.8875(8) 0.9767(8) 0.117(5) Uiso 0.29(2) R 2
H6be H 0.5701(15) 0.8026(8) 0.9798(8) 0.117(5) Uiso 0.29(2) R 2
H6bf H 0.5305(15) 0.8851(8) 1.0689(8) 0.117(5) Uiso 0.29(2) R 2
F5 F 0.505(2) 0.6639(8) 1.0347(8) 0.096(5) Uani 0.500000 . .
C36 C 0.375(3) 0.1224(13) 0.6993(11) 0.022(5) Uani 0.49(3) . 1
H36a H 0.457(3) 0.0870(13) 0.7150(11) 0.027(6) Uiso 0.49(3) R 1
H36b H 0.444(3) 0.1828(13) 0.7102(11) 0.027(6) Uiso 0.49(3) R 1
C5 C 0.650(2) 0.9082(9) 0.9578(10) 0.054(6) Uani 0.71(2) . 1
H5a H 0.656(2) 0.9761(9) 0.9890(10) 0.065(7) Uiso 0.71(2) R 1
H5b H 0.570(2) 0.8873(9) 0.9029(10) 0.065(7) Uiso 0.71(2) R 1
F6 F 0.621(2) 0.6446(8) 1.1443(8) 0.108(6) Uani 0.500000 . .
C1 C 0.999(4) 0.6553(14) 1.1274(12) 0.059(6) Uani 0.55(2) . 1
H1a H 1.105(4) 0.7010(14) 1.1563(12) 0.089(9) Uiso 0.55(2) R 1
H1b H 0.891(4) 0.6819(14) 1.1512(12) 0.089(9) Uiso 0.55(2) R 1
H1c H 1.006(4) 0.6006(14) 1.1378(12) 0.089(9) Uiso 0.55(2) R 1
F8 F 0.581(2) 0.5184(16) 1.0048(14) 0.129(7) Uani 0.500000 . .
F7 F 0.350(2) 0.5697(12) 1.0855(14) 0.135(7) Uani 0.500000 . .
B2 B 0.517(3) 0.6059(17) 1.0735(15) 0.050(6) Uani 0.500000 . .
C4 C 0.745(3) 0.9172(18) 1.0167(18) 0.034(10) Uani 0.29(2) . 2
H4a H 0.814(3) 0.9172(18) 1.0679(18) 0.040(12) Uiso 0.29(2) R 2
H4b H 0.732(3) 0.9822(18) 1.0317(18) 0.040(12) Uiso 0.29(2) R 2
C38 C 0.219(3) 0.1388(15) 0.7597(16) 0.041(6) Uani 0.49(3) . 1
H38a H 0.129(3) 0.1664(15) 0.7394(16) 0.062(9) Uiso 0.49(3) R 1
H38b H 0.163(3) 0.0798(15) 0.7573(16) 0.062(9) Uiso 0.49(3) R 1
H38c H 0.266(3) 0.1806(15) 0.8201(16) 0.062(9) Uiso 0.49(3) R 1
C35 C 0.252(3) 0.1083(13) 0.6990(14) 0.043(7) Uani 0.51(3) . 2
H35a H 0.150(3) 0.1439(13) 0.7081(14) 0.052(9) Uiso 0.51(3) R 2
H35b H 0.221(3) 0.0579(13) 0.7169(14) 0.052(9) Uiso 0.51(3) R 2
C37 C 0.423(2) 0.1721(16) 0.7546(18) 0.047(7) Uani 0.51(3) . 2
H37a H 0.528(2) 0.1408(16) 0.7354(18) 0.070(10) Uiso 0.51(3) R 2
H37b H 0.436(2) 0.2294(16) 0.7472(18) 0.070(10) Uiso 0.51(3) R 2
H37c H 0.412(2) 0.1864(16) 0.8166(18) 0.070(10) Uiso 0.51(3) R 2
C2 C 1.122(4) 0.6473(18) 1.1046(17) 0.059(6) Uani 0.45(2) . 2
H2a H 1.222(4) 0.6943(18) 1.1087(17) 0.089(9) Uiso 0.45(2) R 2
H2b H 1.061(4) 0.6702(18) 1.1582(17) 0.089(9) Uiso 0.45(2) R 2
H2c H 1.170(4) 0.5909(18) 1.0975(17) 0.089(9) Uiso 0.45(2) R 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C32 S5 C33 102.4(3) . .
C30 S7 C32 97.7(3) . .
C31 S8 C30 97.3(3) . .
C9 S3 C7 97.7(3) . .
C8 S4 C9 97.2(3) . .
C3 S1 C8 102.6(3) . .
H34b C34 H34a 109.5 . .
H34c C34 H34a 109.5 . .
H34c C34 H34b 109.5 . .
C33 C34 H34a 109.5 . .
C33 C34 H34b 109.5 . .
C33 C34 H34c 109.4 . .
C34 C33 S5 107.5(5) . .
H33a C33 S5 110.2(3) . .
H33a C33 C34 110.2(5) . .
H33b C33 S5 110.2(3) . .
H33b C33 C34 110.2(5) . .
H33b C33 H33a 108.5 . .
S7 C32 S5 122.5(4) . .
C31 C32 S5 122.5(5) . .
C31 C32 S7 115.0(5) . .
S8 C30 S7 113.6(3) . .
C26 C30 S7 124.2(5) . .
C26 C30 S8 122.2(5) . .
C27 C26 C30 127.2(6) . .
C24 C26 C30 125.6(5) . .
C24 C26 C27 107.2(5) . .
C28 C27 C26 108.2(5) . .
C29 C27 C26 131.6(6) . .
C29 C27 C28 120.2(5) . .
C29 C28 C27 121.9(6) 2_566 .
C23 C28 C27 108.5(5) . .
C23 C28 C29 129.6(6) . 2_566
C28 C29 C27 117.9(5) 2_566 .
H29 C29 C27 121.1(3) . .
H29 C29 C28 121.1(4) . 2_566
S6 C31 S8 122.1(4) . .
C32 C31 S8 116.2(5) . .
C32 C31 S6 121.6(5) . .
C25 C24 C26 132.5(6) . .
C23 C24 C26 107.8(5) . .
C23 C24 C25 119.6(6) . .
H25 C25 C24 120.6(4) . .
C20 C25 C24 118.9(6) . .
C20 C25 H25 120.6(4) . .
H20 C20 C25 119.2(4) . .
C21 C20 C25 121.6(6) . .
C21 C20 H20 119.2(4) . .
H21 C21 C20 119.6(4) . .
C22 C21 C20 120.7(7) . .
C22 C21 H21 119.6(4) . .
H22 C22 C21 121.0(4) . .
C23 C22 C21 118.1(6) . .
C23 C22 H22 121.0(4) . .
C24 C23 C28 108.2(5) . .
C22 C23 C28 130.6(5) . .
C22 C23 C24 121.1(6) . .
S3 C7 S2 118.9(4) . .
C8 C7 S2 125.8(5) . .
C8 C7 S3 115.3(5) . .
S4 C9 S3 113.3(4) . .
C10 C9 S3 125.1(4) . .
C10 C9 S4 121.5(5) . .
C18 C10 C9 125.5(6) . .
C11 C10 C9 127.7(5) . .
C11 C10 C18 106.4(5) . .
C17 C18 C10 108.9(5) . .
C19 C18 C10 131.5(6) . .
C19 C18 C17 119.6(5) . .
C19 C17 C18 123.7(5) 2_666 .
C16 C17 C18 107.4(5) . .
C16 C17 C19 128.9(6) . 2_666
C17 C19 C18 116.6(6) 2_666 .
H19 C19 C18 121.7(4) . .
H19 C19 C17 121.7(3) . 2_666
S1 C8 S4 121.7(3) . .
C7 C8 S4 116.5(5) . .
C7 C8 S1 121.8(5) . .
H3ab C3 H3aa 108.9 . .
H3bd C3 H3bc 108.4 . .
C1 C3 H3aa 110.9(10) . .
C1 C3 H3ab 110.9(11) . .
C2 C3 H3bc 110.1(13) . .
C2 C3 H3bd 110.1(13) . .
C11 C16 C17 108.4(5) . .
C15 C16 C17 129.4(6) . .
C15 C16 C11 122.2(5) . .
C16 C11 C10 108.8(5) . .
C12 C11 C10 132.1(6) . .
C12 C11 C16 119.1(6) . .
H12 C12 C11 120.7(4) . .
C13 C12 C11 118.6(6) . .
C13 C12 H12 120.7(4) . .
H13 C13 C12 119.1(4) . .
C14 C13 C12 121.8(6) . .
C14 C13 H13 119.1(4) . .
H14 C14 C13 119.5(4) . .
C15 C14 C13 121.0(6) . .
C15 C14 H14 119.5(4) . .
C14 C15 C16 117.3(6) . .
H15 C15 C16 121.4(4) . .
H15 C15 C14 121.4(4) . .
F2 B1 F1 110.2(7) . .
F3 B1 F1 99.0(8) . .
F3 B1 F2 106.3(8) . .
F4 B1 F1 122.4(11) . .
F4 B1 F2 114.9(9) . .
F4 B1 F3 100.7(9) . .
H6ab C6 H6aa 109.5 . .
H6ac C6 H6aa 109.5 . .
H6ac C6 H6ab 109.5 . .
H6be C6 H6bd 109.5 . .
H6bf C6 H6bd 109.5 . .
H6bf C6 H6be 109.5 . .
C5 C6 H6aa 109.2(7) . .
C5 C6 H6ab 109.7(9) . .
C5 C6 H6ac 109.5(7) . .
C4 C6 H6bd 109.4(13) . .
C4 C6 H6be 109.5(11) . .
C4 C6 H6bf 109.5(12) . .
H36b C36 H36a 107.71612113(2) . .
C38 C36 H36a 108.9(9) . .
C38 C36 H36b 108.9(11) . .
C6 C5 S2 116.7(9) . .
H5b C5 H5a 107.3 . .
H1b C1 H1a 109.5 . .
H1c C1 H1a 109.5 . .
H1c C1 H1b 109.5 . .
B2 F8 F7 169.2(16) . 2_667
B2 F8 F7 44.3(11) 2_667 2_667
B2 F7 F8 74.5(14) . 2_667
F6 B2 F5 111.1(19) . .
F8 B2 F5 106.5(17) . .
F8 B2 F5 111.2(15) 2_667 .
F8 B2 F6 135.9(18) 2_667 .
F8 B2 F6 113.3(19) . .
F7 B2 F5 111.9(19) . .
F7 B2 F6 112.5(19) . .
F7 B2 F8 101.0(18) . .
F7 B2 F8 61.2(13) . 2_667
C6 C4 S2 121.9(18) . .
H4b C4 H4a 106.7 . .
H38a C38 C36 109.4 . .
H38b C38 C36 109.5 . .
H38b C38 H38a 109.5 . .
H38c C38 C36 109.6 . .
H38c C38 H38a 109.5 . .
H38c C38 H38b 109.5 . .
H35b C35 H35a 108.32979383(4) . .
C37 C35 H35a 109.9(12) . .
C37 C35 H35b 109.9(9) . .
H37a C37 C35 109.4 . .
H37b C37 C35 109.5 . .
H37b C37 H37a 109.5 . .
H37c C37 C35 109.5 . .
H37c C37 H37a 109.5 . .
H37c C37 H37b 109.5 . .
H2b C2 H2a 109.5 . .
H2c C2 H2a 109.5 . .
H2c C2 H2b 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S5 C33 1.813(7) .
S5 C32 1.725(7) .
S7 C32 1.722(6) .
S7 C30 1.696(7) .
S8 C30 1.718(6) .
S8 C31 1.704(7) .
S6 C31 1.743(6) .
S6 C36 1.834(18) .
S6 C35 1.85(2) .
S2 C7 1.742(7) .
S2 C5 1.891(13) .
S2 C4 1.78(2) .
S3 C7 1.732(7) .
S3 C9 1.710(6) .
S4 C9 1.733(6) .
S4 C8 1.716(7) .
S1 C8 1.737(6) .
S1 C3 1.802(8) .
F1 B1 1.345(11) .
F2 B1 1.387(11) .
F3 B1 1.482(13) .
F4 B1 1.252(11) .
C34 H34a 0.9600 .
C34 H34b 0.9600 .
C34 H34c 0.9600 .
C34 C33 1.495(11) .
C33 H33a 0.9700 .
C33 H33b 0.9700 .
C32 C31 1.375(9) .
C30 C26 1.396(8) .
C26 C27 1.441(8) .
C26 C24 1.503(9) .
C27 C28 1.434(8) .
C27 C29 1.396(8) .
C28 C29 1.372(8) 2_566
C28 C23 1.474(8) .
C29 H29 0.9300 .
C24 C25 1.380(9) .
C24 C23 1.409(8) .
C25 H25 0.9300 .
C25 C20 1.367(10) .
C20 H20 0.9300 .
C20 C21 1.377(10) .
C21 H21 0.9300 .
C21 C22 1.386(9) .
C22 H22 0.9300 .
C22 C23 1.376(9) .
C7 C8 1.373(8) .
C9 C10 1.385(9) .
C10 C18 1.455(8) .
C10 C11 1.474(8) .
C18 C17 1.427(9) .
C18 C19 1.425(8) .
C17 C19 1.370(8) 2_666
C17 C16 1.475(8) .
C19 H19 0.9300 .
C3 H3aa 0.9700 .
C3 H3ab 0.9700 .
C3 H3bc 0.9700 .
C3 H3bd 0.9700 .
C3 C1 1.587(18) .
C3 C2 1.55(2) .
C16 C11 1.403(9) .
C16 C15 1.392(9) .
C11 C12 1.393(8) .
C12 H12 0.9300 .
C12 C13 1.388(9) .
C13 H13 0.9300 .
C13 C14 1.375(9) .
C14 H14 0.9300 .
C14 C15 1.392(8) .
C15 H15 0.9300 .
C6 H6aa 0.9600 .
C6 H6ab 0.9599 .
C6 H6ac 0.9600 .
C6 H6bd 0.9601 .
C6 H6be 0.9601 .
C6 H6bf 0.9600 .
C6 C5 1.373(14) .
C6 C4 1.41(2) .
F5 B2 1.34(2) .
C36 H36a 0.9700 .
C36 H36b 0.9700 .
C36 C38 1.52(2) .
C5 H5a 0.9700 .
C5 H5b 0.9700 .
F6 B2 1.24(2) .
C1 H1a 0.9600 .
C1 H1b 0.9600 .
C1 H1c 0.9600 .
F8 F8 1.23(3) 2_667
F8 F7 1.70(3) 2_667
F8 B2 1.88(3) 2_667
F8 B2 1.51(3) .
F7 B2 1.36(3) .
F7 H2c 1.41(4) 1_455
C4 H4a 0.9700 .
C4 H4b 0.9700 .
C38 H38a 0.9599 .
C38 H38b 0.9600 .
C38 H38c 0.9600 .
C35 H35a 0.9700 .
C35 H35b 0.9700 .
C35 C37 1.51(3) .
C37 H37a 0.9601 .
C37 H37b 0.9600 .
C37 H37c 0.9600 .
C2 H2a 0.9600 .
C2 H2b 0.9600 .
C2 H2c 0.9600 .
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
S6 C36 1 1
S6 C35 1 1
S2 C5 1 2
S2 C4 1 2
C3 C1 1 4
C5 C6 1 5
C4 C6 1 5
C38 C36 1 3
C37 C35 1 3
C2 C3 1 4
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.8423 0.0078 0.0078
2 0.0200 1.8363 0.0549 0.0549
3 0.0200 1.5176 0.0070 0.0070
4 0.0200 1.5690 0.0178 0.0178
5 0.0200 1.3891 0.0160 0.0160
