#------------------------------------------------------------------------------
#$Date: 2018-09-12 16:15:27 +0300 (Wed, 12 Sep 2018) $
#$Revision: 210892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/70/7117015.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_7117015
loop_
_publ_author_name
'Eller, Christina'
'Kehr, Gerald'
'Daniliuc, Constantin G.'
'Stephan, Douglas W.'
'Erker, Gerhard'
_publ_section_title
;
 Thiophene synthesis via 1,1-carboboration
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   33
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              7226
_journal_page_last               7229
_journal_paper_doi               10.1039/c5cc01806d
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C33 H27 B F15 P S'
_chemical_formula_weight         782.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-22 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.710(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6872(6)
_cell_length_b                   20.2903(12)
_cell_length_c                   16.7936(9)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.35
_cell_volume                     3616.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31213
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.9702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0457P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                5447
_reflns_number_total             8290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01806d2.cif
_cod_data_source_block           cel001
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7117015
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
S1 S 0.12481(5) 0.19906(3) 0.65561(3) 0.02158(12) Uani 1 1 d . . .
B1 B 0.0596(2) 0.22091(11) 0.80987(13) 0.0172(5) Uani 1 1 d . . .
P1 P 0.30962(5) 0.36876(3) 0.64222(3) 0.02419(14) Uani 1 1 d . . .
C1 C -0.00457(18) 0.15343(9) 0.68410(11) 0.0185(4) Uani 1 1 d . . .
C2 C -0.02782(17) 0.16450(9) 0.75988(11) 0.0166(4) Uani 1 1 d . . .
C3 C 0.16106(17) 0.24229(9) 0.74680(10) 0.0163(4) Uani 1 1 d . . .
C4 C -0.06034(19) 0.10449(10) 0.62027(11) 0.0227(5) Uani 1 1 d . . .
C5 C -0.0595(3) 0.13363(13) 0.53593(12) 0.0489(7) Uani 1 1 d . . .
H5A H -0.1038 0.1760 0.5327 0.073 Uiso 1 1 calc R . .
H5B H -0.1018 0.1032 0.4962 0.073 Uiso 1 1 calc R . .
H5C H 0.0278 0.1403 0.5251 0.073 Uiso 1 1 calc R . .
C6 C -0.1973(2) 0.08537(14) 0.62727(15) 0.0470(7) Uani 1 1 d . . .
H6A H -0.2011 0.0596 0.6763 0.070 Uiso 1 1 calc R . .
H6B H -0.2301 0.0590 0.5806 0.070 Uiso 1 1 calc R . .
H6C H -0.2482 0.1253 0.6294 0.070 Uiso 1 1 calc R . .
C7 C 0.0201(3) 0.04229(12) 0.62830(18) 0.0549(8) Uani 1 1 d . . .
H7A H 0.1073 0.0534 0.6211 0.082 Uiso 1 1 calc R . .
H7B H -0.0127 0.0104 0.5873 0.082 Uiso 1 1 calc R . .
H7C H 0.0175 0.0231 0.6816 0.082 Uiso 1 1 calc R . .
C11 C 0.25955(18) 0.28375(9) 0.76138(11) 0.0182(4) Uani 1 1 d . . .
C12 C 0.2750(2) 0.31993(10) 0.84119(11) 0.0251(5) Uani 1 1 d . . .
H12A H 0.1947 0.3198 0.8640 0.038 Uiso 1 1 calc R . .
H12B H 0.3010 0.3655 0.8329 0.038 Uiso 1 1 calc R . .
H12C H 0.3394 0.2978 0.8782 0.038 Uiso 1 1 calc R . .
C13 C 0.36338(18) 0.29896(10) 0.70666(11) 0.0214(4) Uani 1 1 d . . .
C14 C 0.3974(2) 0.24166(10) 0.65239(12) 0.0263(5) Uani 1 1 d . . .
H14A H 0.4731 0.2532 0.6276 0.039 Uiso 1 1 calc R . .
H14B H 0.3273 0.2338 0.6104 0.039 Uiso 1 1 calc R . .
H14C H 0.4134 0.2017 0.6847 0.039 Uiso 1 1 calc R . .
C15 C 0.48827(19) 0.31984(11) 0.75652(13) 0.0321(5) Uani 1 1 d . . .
H15A H 0.5155 0.2852 0.7953 0.048 Uiso 1 1 calc R . .
H15B H 0.4751 0.3609 0.7851 0.048 Uiso 1 1 calc R . .
H15C H 0.5532 0.3267 0.7207 0.048 Uiso 1 1 calc R . .
C16 C 0.1752(2) 0.34877(11) 0.57281(13) 0.0294(5) Uani 1 1 d . . .
H16A H 0.1093 0.3300 0.6019 0.044 Uiso 1 1 calc R . .
H16B H 0.1992 0.3166 0.5338 0.044 Uiso 1 1 calc R . .
H16C H 0.1434 0.3888 0.5447 0.044 Uiso 1 1 calc R . .
C17 C 0.2678(2) 0.43732(11) 0.69955(14) 0.0367(6) Uani 1 1 d . . .
H17A H 0.2469 0.4750 0.6639 0.055 Uiso 1 1 calc R . .
H17B H 0.3389 0.4489 0.7394 0.055 Uiso 1 1 calc R . .
H17C H 0.1947 0.4259 0.7269 0.055 Uiso 1 1 calc R . .
C18 C 0.4326(2) 0.39540(12) 0.58541(14) 0.0381(6) Uani 1 1 d . . .
H18A H 0.4043 0.4343 0.5536 0.057 Uiso 1 1 calc R . .
H18B H 0.4528 0.3599 0.5495 0.057 Uiso 1 1 calc R . .
H18C H 0.5078 0.4066 0.6221 0.057 Uiso 1 1 calc R . .
C21 C -0.13073(18) 0.13067(9) 0.79664(11) 0.0169(4) Uani 1 1 d . . .
F22 F -0.28550(11) 0.20779(6) 0.74487(7) 0.0310(3) Uani 1 1 d . . .
C22 C -0.25327(19) 0.15494(10) 0.79104(11) 0.0208(4) Uani 1 1 d . . .
F23 F -0.46325(11) 0.15195(7) 0.82295(8) 0.0420(4) Uani 1 1 d . . .
C23 C -0.34633(18) 0.12640(11) 0.82945(12) 0.0254(5) Uani 1 1 d . . .
F24 F -0.40889(11) 0.04315(6) 0.91451(8) 0.0405(3) Uani 1 1 d . . .
C24 C -0.31943(19) 0.07115(11) 0.87568(13) 0.0264(5) Uani 1 1 d . . .
F25 F -0.17200(11) -0.00811(6) 0.92894(7) 0.0349(3) Uani 1 1 d . . .
C25 C -0.20039(19) 0.04561(10) 0.88300(12) 0.0222(5) Uani 1 1 d . . .
F26 F 0.00560(10) 0.04610(5) 0.85204(7) 0.0270(3) Uani 1 1 d . . .
C26 C -0.10927(18) 0.07491(9) 0.84373(12) 0.0194(4) Uani 1 1 d . . .
C31 C -0.04060(18) 0.27919(9) 0.83087(11) 0.0187(4) Uani 1 1 d . . .
F32 F 0.00227(11) 0.35218(6) 0.72683(7) 0.0309(3) Uani 1 1 d . . .
C32 C -0.06641(19) 0.33630(10) 0.78726(11) 0.0213(5) Uani 1 1 d . . .
F33 F -0.17710(12) 0.43583(6) 0.75512(8) 0.0412(3) Uani 1 1 d . . .
C33 C -0.1592(2) 0.38111(10) 0.79992(12) 0.0265(5) Uani 1 1 d . . .
F34 F -0.32352(12) 0.41292(6) 0.87448(8) 0.0394(3) Uani 1 1 d . . .
C34 C -0.23326(19) 0.36972(10) 0.86005(13) 0.0268(5) Uani 1 1 d . . .
F35 F -0.28738(12) 0.30104(7) 0.96363(7) 0.0388(3) Uani 1 1 d . . .
C35 C -0.21377(19) 0.31380(11) 0.90524(12) 0.0252(5) Uani 1 1 d . . .
F36 F -0.10948(11) 0.21615(6) 0.93776(6) 0.0276(3) Uani 1 1 d . . .
C36 C -0.12063(19) 0.27050(10) 0.89003(11) 0.0218(5) Uani 1 1 d . . .
C41 C 0.14507(17) 0.19073(9) 0.89070(11) 0.0170(4) Uani 1 1 d . . .
F42 F 0.10719(11) 0.27556(6) 0.98429(6) 0.0298(3) Uani 1 1 d . . .
C42 C 0.16218(19) 0.21738(10) 0.96759(11) 0.0211(4) Uani 1 1 d . . .
F43 F 0.24479(13) 0.21840(6) 1.10507(7) 0.0392(3) Uani 1 1 d . . .
C43 C 0.23576(19) 0.18962(11) 1.03204(11) 0.0243(5) Uani 1 1 d . . .
F44 F 0.37120(11) 0.10423(6) 1.08362(7) 0.0366(3) Uani 1 1 d . . .
C44 C 0.29963(19) 0.13238(11) 1.02195(12) 0.0242(5) Uani 1 1 d . . .
F45 F 0.34905(11) 0.04711(6) 0.93638(7) 0.0317(3) Uani 1 1 d . . .
C45 C 0.28889(18) 0.10431(10) 0.94724(12) 0.0206(4) Uani 1 1 d . . .
F46 F 0.21756(10) 0.10473(5) 0.81207(6) 0.0221(3) Uani 1 1 d . . .
C46 C 0.21603(18) 0.13416(9) 0.88414(11) 0.0180(4) 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 0.0033 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'
B B 0.0013 0.0007 '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
C3 S1 C1 97.12(9) . .
C2 B1 C3 103.33(15) . .
C2 B1 C31 105.21(15) . .
C3 B1 C31 115.79(16) . .
C2 B1 C41 112.69(16) . .
C3 B1 C41 106.23(15) . .
C31 B1 C41 113.30(15) . .
C17 P1 C16 107.28(11) . .
C17 P1 C18 107.33(11) . .
C16 P1 C18 107.72(11) . .
C17 P1 C13 111.46(10) . .
C16 P1 C13 112.47(10) . .
C18 P1 C13 110.36(11) . .
C2 C1 C4 132.22(18) . .
C2 C1 S1 113.84(15) . .
C4 C1 S1 113.67(13) . .
C1 C2 C21 122.85(17) . .
C1 C2 B1 116.29(17) . .
C21 C2 B1 120.78(15) . .
C11 C3 B1 127.02(17) . .
C11 C3 S1 123.68(14) . .
B1 C3 S1 109.25(13) . .
C7 C4 C1 107.80(17) . .
C7 C4 C6 108.5(2) . .
C1 C4 C6 114.08(17) . .
C7 C4 C5 109.6(2) . .
C1 C4 C5 110.63(17) . .
C6 C4 C5 106.09(18) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C11 C12 117.65(17) . .
C3 C11 C13 127.87(17) . .
C12 C11 C13 114.47(16) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C15 106.07(16) . .
C14 C13 C11 115.66(16) . .
C15 C13 C11 111.39(16) . .
C14 C13 P1 108.17(13) . .
C15 C13 P1 107.36(14) . .
C11 C13 P1 107.86(13) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
P1 C16 H16A 109.5 . .
P1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
P1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
P1 C17 H17A 109.5 . .
P1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
P1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
P1 C18 H18A 109.5 . .
P1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
P1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C26 C21 C22 114.81(17) . .
C26 C21 C2 122.15(17) . .
C22 C21 C2 122.90(17) . .
F22 C22 C23 117.13(17) . .
F22 C22 C21 119.79(17) . .
C23 C22 C21 123.07(18) . .
F23 C23 C24 119.41(18) . .
F23 C23 C22 121.02(18) . .
C24 C23 C22 119.57(18) . .
F24 C24 C25 120.25(18) . .
F24 C24 C23 120.32(18) . .
C25 C24 C23 119.43(18) . .
F25 C25 C24 120.19(17) . .
F25 C25 C26 119.97(17) . .
C24 C25 C26 119.85(18) . .
F26 C26 C25 116.69(17) . .
F26 C26 C21 120.02(17) . .
C25 C26 C21 123.28(18) . .
C32 C31 C36 112.47(18) . .
C32 C31 B1 125.35(17) . .
C36 C31 B1 121.68(17) . .
F32 C32 C33 114.79(17) . .
F32 C32 C31 120.20(17) . .
C33 C32 C31 125.01(18) . .
F33 C33 C34 119.62(18) . .
F33 C33 C32 121.12(19) . .
C34 C33 C32 119.25(19) . .
F34 C34 C35 120.42(19) . .
F34 C34 C33 120.63(19) . .
C35 C34 C33 118.95(19) . .
F35 C35 C34 119.84(18) . .
F35 C35 C36 120.53(19) . .
C34 C35 C36 119.62(19) . .
F36 C36 C35 115.11(17) . .
F36 C36 C31 120.20(17) . .
C35 C36 C31 124.69(19) . .
C46 C41 C42 112.41(17) . .
C46 C41 B1 119.57(16) . .
C42 C41 B1 127.92(17) . .
F42 C42 C43 114.32(17) . .
F42 C42 C41 120.96(17) . .
C43 C42 C41 124.71(18) . .
F43 C43 C44 119.70(18) . .
F43 C43 C42 120.57(19) . .
C44 C43 C42 119.72(18) . .
F44 C44 C43 120.92(18) . .
F44 C44 C45 120.61(19) . .
C43 C44 C45 118.47(18) . .
F45 C45 C44 119.41(17) . .
F45 C45 C46 120.58(17) . .
C44 C45 C46 120.00(18) . .
F46 C46 C45 115.41(17) . .
F46 C46 C41 120.04(16) . .
C45 C46 C41 124.55(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C3 1.7681(18) .
S1 C1 1.7755(19) .
B1 C2 1.644(3) .
B1 C3 1.660(3) .
B1 C31 1.660(3) .
B1 C41 1.662(3) .
P1 C17 1.778(2) .
P1 C16 1.788(2) .
P1 C18 1.795(2) .
P1 C13 1.834(2) .
C1 C2 1.344(3) .
C1 C4 1.530(3) .
C2 C21 1.490(3) .
C3 C11 1.347(3) .
C4 C7 1.524(3) .
C4 C6 1.532(3) .
C4 C5 1.536(3) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C11 C12 1.520(3) .
C11 C13 1.552(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.547(3) .
C13 C15 1.549(3) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C21 C26 1.384(3) .
C21 C22 1.392(3) .
F22 C22 1.344(2) .
C22 C23 1.375(3) .
F23 C23 1.345(2) .
C23 C24 1.375(3) .
F24 C24 1.345(2) .
C24 C25 1.366(3) .
F25 C25 1.349(2) .
C25 C26 1.374(3) .
F26 C26 1.352(2) .
C31 C32 1.381(3) .
C31 C36 1.396(3) .
F32 C32 1.359(2) .
C32 C33 1.380(3) .
F33 C33 1.342(2) .
C33 C34 1.374(3) .
F34 C34 1.346(2) .
C34 C35 1.367(3) .
F35 C35 1.352(2) .
C35 C36 1.374(3) .
F36 C36 1.360(2) .
C41 C46 1.387(3) .
C41 C42 1.392(3) .
F42 C42 1.362(2) .
C42 C43 1.381(3) .
F43 C43 1.352(2) .
C43 C44 1.368(3) .
F44 C44 1.341(2) .
C44 C45 1.370(3) .
F45 C45 1.350(2) .
C45 C46 1.380(3) .
F46 C46 1.352(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C3 S1 C1 C2 -1.68(16) . . . .
C3 S1 C1 C4 -176.40(14) . . . .
C4 C1 C2 C21 -5.6(3) . . . .
S1 C1 C2 C21 -179.05(14) . . . .
C4 C1 C2 B1 177.42(19) . . . .
S1 C1 C2 B1 4.0(2) . . . .
C3 B1 C2 C1 -4.4(2) . . . .
C31 B1 C2 C1 117.47(18) . . . .
C41 B1 C2 C1 -118.61(18) . . . .
C3 B1 C2 C21 178.55(16) . . . .
C31 B1 C2 C21 -59.6(2) . . . .
C41 B1 C2 C21 64.3(2) . . . .
C2 B1 C3 C11 -174.70(18) . . . .
C31 B1 C3 C11 70.8(2) . . . .
C41 B1 C3 C11 -55.9(2) . . . .
C2 B1 C3 S1 2.90(17) . . . .
C31 B1 C3 S1 -111.56(16) . . . .
C41 B1 C3 S1 121.71(14) . . . .
C1 S1 C3 C11 176.65(17) . . . .
C1 S1 C3 B1 -1.05(14) . . . .
C2 C1 C4 C7 -91.1(3) . . . .
S1 C1 C4 C7 82.3(2) . . . .
C2 C1 C4 C6 29.5(3) . . . .
S1 C1 C4 C6 -157.06(17) . . . .
C2 C1 C4 C5 149.0(2) . . . .
S1 C1 C4 C5 -37.5(2) . . . .
B1 C3 C11 C12 -5.6(3) . . . .
S1 C3 C11 C12 177.11(14) . . . .
B1 C3 C11 C13 173.18(18) . . . .
S1 C3 C11 C13 -4.1(3) . . . .
C3 C11 C13 C14 -31.0(3) . . . .
C12 C11 C13 C14 147.81(17) . . . .
C3 C11 C13 C15 -152.2(2) . . . .
C12 C11 C13 C15 26.6(2) . . . .
C3 C11 C13 P1 90.2(2) . . . .
C12 C11 C13 P1 -90.97(17) . . . .
C17 P1 C13 C14 179.88(14) . . . .
C16 P1 C13 C14 59.36(16) . . . .
C18 P1 C13 C14 -60.96(16) . . . .
C17 P1 C13 C15 -66.04(16) . . . .
C16 P1 C13 C15 173.44(13) . . . .
C18 P1 C13 C15 53.12(16) . . . .
C17 P1 C13 C11 54.11(16) . . . .
C16 P1 C13 C11 -66.41(15) . . . .
C18 P1 C13 C11 173.27(13) . . . .
C1 C2 C21 C26 96.4(2) . . . .
B1 C2 C21 C26 -86.7(2) . . . .
C1 C2 C21 C22 -88.2(2) . . . .
B1 C2 C21 C22 88.7(2) . . . .
C26 C21 C22 F22 -178.01(17) . . . .
C2 C21 C22 F22 6.2(3) . . . .
C26 C21 C22 C23 0.4(3) . . . .
C2 C21 C22 C23 -175.38(19) . . . .
F22 C22 C23 F23 -2.2(3) . . . .
C21 C22 C23 F23 179.34(19) . . . .
F22 C22 C23 C24 178.23(19) . . . .
C21 C22 C23 C24 -0.2(3) . . . .
F23 C23 C24 F24 -0.5(3) . . . .
C22 C23 C24 F24 179.09(19) . . . .
F23 C23 C24 C25 -179.28(19) . . . .
C22 C23 C24 C25 0.3(3) . . . .
F24 C24 C25 F25 0.4(3) . . . .
C23 C24 C25 F25 179.18(19) . . . .
F24 C24 C25 C26 -179.37(18) . . . .
C23 C24 C25 C26 -0.6(3) . . . .
F25 C25 C26 F26 1.9(3) . . . .
C24 C25 C26 F26 -178.41(18) . . . .
F25 C25 C26 C21 -178.95(18) . . . .
C24 C25 C26 C21 0.8(3) . . . .
C22 C21 C26 F26 178.49(17) . . . .
C2 C21 C26 F26 -5.7(3) . . . .
C22 C21 C26 C25 -0.7(3) . . . .
C2 C21 C26 C25 175.12(18) . . . .
C2 B1 C31 C32 -97.0(2) . . . .
C3 B1 C31 C32 16.4(3) . . . .
C41 B1 C31 C32 139.53(19) . . . .
C2 B1 C31 C36 74.4(2) . . . .
C3 B1 C31 C36 -172.23(17) . . . .
C41 B1 C31 C36 -49.1(2) . . . .
C36 C31 C32 F32 -179.59(17) . . . .
B1 C31 C32 F32 -7.6(3) . . . .
C36 C31 C32 C33 0.7(3) . . . .
B1 C31 C32 C33 172.77(19) . . . .
F32 C32 C33 F33 -0.3(3) . . . .
C31 C32 C33 F33 179.34(18) . . . .
F32 C32 C33 C34 -179.58(18) . . . .
C31 C32 C33 C34 0.1(3) . . . .
F33 C33 C34 F34 -0.1(3) . . . .
C32 C33 C34 F34 179.20(18) . . . .
F33 C33 C34 C35 -179.92(19) . . . .
C32 C33 C34 C35 -0.7(3) . . . .
F34 C34 C35 F35 1.5(3) . . . .
C33 C34 C35 F35 -178.67(18) . . . .
F34 C34 C35 C36 -179.54(18) . . . .
C33 C34 C35 C36 0.3(3) . . . .
F35 C35 C36 F36 -0.5(3) . . . .
C34 C35 C36 F36 -179.46(18) . . . .
F35 C35 C36 C31 179.61(18) . . . .
C34 C35 C36 C31 0.6(3) . . . .
C32 C31 C36 F36 178.98(17) . . . .
B1 C31 C36 F36 6.6(3) . . . .
C32 C31 C36 C35 -1.1(3) . . . .
B1 C31 C36 C35 -173.47(19) . . . .
C2 B1 C41 C46 49.3(2) . . . .
C3 B1 C41 C46 -63.2(2) . . . .
C31 B1 C41 C46 168.57(17) . . . .
C2 B1 C41 C42 -134.7(2) . . . .
C3 B1 C41 C42 112.8(2) . . . .
C31 B1 C41 C42 -15.4(3) . . . .
C46 C41 C42 F42 175.36(17) . . . .
B1 C41 C42 F42 -0.9(3) . . . .
C46 C41 C42 C43 -3.2(3) . . . .
B1 C41 C42 C43 -179.50(19) . . . .
F42 C42 C43 F43 2.7(3) . . . .
C41 C42 C43 F43 -178.64(18) . . . .
F42 C42 C43 C44 -177.59(18) . . . .
C41 C42 C43 C44 1.1(3) . . . .
F43 C43 C44 F44 0.1(3) . . . .
C42 C43 C44 F44 -179.66(18) . . . .
F43 C43 C44 C45 -179.93(17) . . . .
C42 C43 C44 C45 0.3(3) . . . .
F44 C44 C45 F45 1.4(3) . . . .
C43 C44 C45 F45 -178.64(18) . . . .
F44 C44 C45 C46 -179.30(17) . . . .
C43 C44 C45 C46 0.7(3) . . . .
F45 C45 C46 F46 -4.4(3) . . . .
C44 C45 C46 F46 176.22(17) . . . .
F45 C45 C46 C41 176.02(17) . . . .
C44 C45 C46 C41 -3.3(3) . . . .
C42 C41 C46 F46 -175.18(16) . . . .
B1 C41 C46 F46 1.4(3) . . . .
C42 C41 C46 C45 4.3(3) . . . .
B1 C41 C46 C45 -179.04(18) . . . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 232 64 ' '
2 -0.013 0.274 0.462 10 0 ' '
3 0.013 0.726 0.538 10 1 ' '
4 0.500 1.000 0.500 232 64 ' '
5 0.487 0.226 0.962 10 1 ' '
6 0.513 0.774 0.038 10 0 ' '
