#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:10:39 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250062 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/45/4134515.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_4134515
loop_
_publ_author_name
'Reiersølmoen, Ann Christin'
'Csókás, Dániel'
'Øien-Ødegaard, Sigurd'
'Vanderkooy, Alan'
'Gupta, Arvind Kumar'
'Carlsson, Anna-Carin C'
'Orthaber, Andreas'
'Fiksdahl, Anne'
'Pápai, Imre'
'Erdélyi, Máté'
_publ_section_title
;
 Catalytic Activity of trans-Bis(pyridine)gold Complexes.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6439
_journal_page_last               6446
_journal_paper_doi               10.1021/jacs.0c01941
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C36 H20 Au N2, C H2 Cl2, B F4'
_chemical_formula_sum            'C37 H22 Au B Cl2 F4 N2'
_chemical_formula_weight         849.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 113.881(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.4032(9)
_cell_length_b                   17.2822(9)
_cell_length_c                   15.4213(6)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.27
_cell_volume                     6434.4(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruke ApexII with microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            119248
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.789
_diffrn_reflns_theta_min         1.789
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.793
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       rod
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.509
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0308P)²+24.4846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7165
_reflns_number_total             9153
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01941_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4134515--4134517.cif.'
_cod_database_code               4134515
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Au1 Au 0.50868(2) 0.11074(2) 0.36739(2) 0.02019(4) Uani 1 1 d . . . . .
N1 N 0.50934(10) 0.22727(16) 0.36936(19) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.49388(10) -0.00603(16) 0.12877(18) 0.0192(5) Uani 1 1 d . . . . .
C1 C 0.79957(15) 0.1155(2) 0.7306(3) 0.0386(9) Uani 1 1 d . . . . .
H1 H 0.8331 0.0973 0.7753 0.046 Uiso 1 1 calc R . . . .
C2 C 0.75614(16) 0.1294(2) 0.7568(3) 0.0343(9) Uani 1 1 d . . . . .
H2 H 0.7607 0.1213 0.8191 0.041 Uiso 1 1 calc R . . . .
C3 C 0.70588(14) 0.1553(2) 0.6902(3) 0.0291(7) Uani 1 1 d . . . . .
H3 H 0.6764 0.1636 0.7074 0.035 Uiso 1 1 calc R . . . .
C4 C 0.69950(13) 0.1689(2) 0.5971(2) 0.0254(7) Uani 1 1 d . . . . .
C5 C 0.74358(14) 0.1555(2) 0.5718(3) 0.0299(8) Uani 1 1 d . . . . .
H5 H 0.7396 0.1646 0.5099 0.036 Uiso 1 1 calc R . . . .
C6 C 0.79368(16) 0.1284(2) 0.6391(3) 0.0366(9) Uani 1 1 d . . . . .
H6 H 0.8232 0.1190 0.6222 0.044 Uiso 1 1 calc R . . . .
C7 C 0.64813(14) 0.1998(2) 0.5295(3) 0.0266(7) Uani 1 1 d . . . . .
C8 C 0.60473(14) 0.2267(2) 0.4768(3) 0.0261(7) Uani 1 1 d . . . . .
C9 C 0.55570(13) 0.2688(2) 0.4223(2) 0.0253(7) Uani 1 1 d . . . . .
C10 C 0.55444(15) 0.3484(2) 0.4253(3) 0.0355(9) Uani 1 1 d . . . . .
H10 H 0.5864 0.3758 0.4612 0.043 Uiso 1 1 calc R . . . .
C11 C 0.50597(17) 0.3875(2) 0.3754(3) 0.0445(11) Uani 1 1 d . . . . .
H11 H 0.5048 0.4412 0.3781 0.053 Uiso 1 1 calc R . . . .
C12 C 0.45866(15) 0.3458(2) 0.3207(3) 0.0387(10) Uani 1 1 d . . . . .
H12 H 0.4257 0.3714 0.2855 0.046 Uiso 1 1 calc R . . . .
C13 C 0.46115(13) 0.2659(2) 0.3192(2) 0.0245(7) Uani 1 1 d . . . . .
C14 C 0.41351(13) 0.2194(2) 0.2680(2) 0.0247(7) Uani 1 1 d . . . . .
C15 C 0.37329(13) 0.1808(2) 0.2287(2) 0.0231(7) Uani 1 1 d . . . . .
C16 C 0.32262(13) 0.13722(19) 0.1865(2) 0.0197(6) Uani 1 1 d . . . . .
C17 C 0.27407(13) 0.1685(2) 0.1867(2) 0.0232(6) Uani 1 1 d . . . . .
H17 H 0.2748 0.2174 0.2123 0.028 Uiso 1 1 calc R . . . .
C18 C 0.22481(14) 0.1280(2) 0.1495(3) 0.0277(8) Uani 1 1 d . . . . .
H18 H 0.1928 0.1497 0.1504 0.033 Uiso 1 1 calc R . . . .
C19 C 0.22294(13) 0.0549(2) 0.1106(3) 0.0290(8) Uani 1 1 d . . . . .
H19 H 0.1896 0.0280 0.0848 0.035 Uiso 1 1 calc R . . . .
C20 C 0.27058(14) 0.0222(2) 0.1103(2) 0.0259(7) Uani 1 1 d . . . . .
H20 H 0.2693 -0.0268 0.0846 0.031 Uiso 1 1 calc R . . . .
C21 C 0.32085(13) 0.06242(19) 0.1484(2) 0.0216(6) Uani 1 1 d . . . . .
C22 C 0.36914(13) 0.02646(19) 0.1470(2) 0.0223(6) Uani 1 1 d . . . . .
C23 C 0.40767(13) -0.0072(2) 0.1431(2) 0.0232(7) Uani 1 1 d . . . . .
C24 C 0.45203(12) -0.04855(19) 0.1343(2) 0.0207(6) Uani 1 1 d . . . . .
C25 C 0.45194(14) -0.1288(2) 0.1296(2) 0.0243(7) Uani 1 1 d . . . . .
H25 H 0.4235 -0.1572 0.1351 0.029 Uiso 1 1 calc R . . . .
C26 C 0.49467(14) -0.1660(2) 0.1165(2) 0.0280(7) Uani 1 1 d . . . . .
H26 H 0.4952 -0.2197 0.1128 0.034 Uiso 1 1 calc R . . . .
C27 C 0.53656(14) -0.1222(2) 0.1091(2) 0.0250(7) Uani 1 1 d . . . . .
H27 H 0.5652 -0.1464 0.0991 0.030 Uiso 1 1 calc R . . . .
C28 C 0.53617(12) -0.04228(19) 0.1166(2) 0.0198(6) Uani 1 1 d . . . . .
C29 C 0.57863(13) 0.00433(19) 0.1088(2) 0.0225(7) Uani 1 1 d . . . . .
C30 C 0.61505(13) 0.0413(2) 0.1012(2) 0.0233(7) Uani 1 1 d . . . . .
C31 C 0.65896(14) 0.0856(2) 0.0939(2) 0.0233(7) Uani 1 1 d . . . . .
C32 C 0.65199(15) 0.1648(2) 0.0725(2) 0.0287(7) Uani 1 1 d . . . . .
H32 H 0.6186 0.1890 0.0624 0.034 Uiso 1 1 calc R . . . .
C33 C 0.69505(17) 0.2066(2) 0.0666(3) 0.0354(9) Uani 1 1 d . . . . .
H33 H 0.6904 0.2591 0.0521 0.043 Uiso 1 1 calc R . . . .
C34 C 0.74487(16) 0.1713(3) 0.0820(3) 0.0373(9) Uani 1 1 d . . . . .
H34 H 0.7737 0.2000 0.0780 0.045 Uiso 1 1 calc R . . . .
C35 C 0.75193(16) 0.0930(3) 0.1033(3) 0.0371(9) Uani 1 1 d . . . . .
H35 H 0.7855 0.0691 0.1138 0.044 Uiso 1 1 calc R . . . .
C36 C 0.70918(14) 0.0505(2) 0.1088(3) 0.0286(7) Uani 1 1 d . . . . .
H36 H 0.7140 -0.0021 0.1227 0.034 Uiso 1 1 calc R . . . .
Cl1S Cl 0.60582(6) 0.29561(8) 0.71700(14) 0.0799(5) Uani 1 1 d . . . . .
Cl2S Cl 0.59137(7) 0.45526(9) 0.65770(14) 0.0805(5) Uani 1 1 d . . . . .
C1S C 0.5701(2) 0.3824(3) 0.7133(5) 0.0623(14) Uani 1 1 d . . . . .
H1SA H 0.5306 0.3739 0.6793 0.075 Uiso 1 1 calc R . . . .
H1SB H 0.5769 0.3983 0.7774 0.075 Uiso 1 1 calc R . . . .
F1 F 0.6463(2) 0.3878(3) -0.0282(5) 0.153(3) Uani 1 1 d . . . . .
F2 F 0.5700(3) 0.3291(3) -0.0685(5) 0.197(4) Uani 1 1 d . . . . .
F3 F 0.5691(3) 0.4504(3) -0.0825(4) 0.158(3) Uani 1 1 d . . . . .
F4 F 0.6075(3) 0.3987(5) 0.0583(4) 0.206(4) Uani 1 1 d . . . . .
B1 B 0.5950(2) 0.3910(4) -0.0313(4) 0.0541(14) 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'
Au Au -2.0133 8.8022 '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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
N1 Au1 N2 176.62(11) . 2_655 ?
C9 N1 Au1 122.3(2) . . ?
C13 N1 Au1 118.7(2) . . ?
C13 N1 C9 119.0(3) . . ?
C24 N2 Au1 120.0(2) . 2_655 ?
C28 N2 Au1 120.3(2) . 2_655 ?
C28 N2 C24 119.6(3) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C6 C1 C2 120.7(3) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C7 119.6(3) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 C7 120.7(3) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C4 176.8(4) . . ?
C7 C8 C9 171.5(4) . . ?
N1 C9 C8 117.6(3) . . ?
N1 C9 C10 121.1(3) . . ?
C10 C9 C8 121.3(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
N1 C13 C12 121.2(3) . . ?
N1 C13 C14 116.6(3) . . ?
C12 C13 C14 122.2(3) . . ?
C15 C14 C13 177.1(4) . . ?
C14 C15 C16 174.9(4) . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 C21 118.7(3) . . ?
C21 C16 C15 122.3(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C22 121.7(3) . . ?
C20 C21 C16 119.6(3) . . ?
C20 C21 C22 118.6(3) . . ?
C23 C22 C21 176.2(4) . . ?
C22 C23 C24 177.4(4) . . ?
N2 C24 C23 117.1(3) . . ?
N2 C24 C25 121.4(3) . . ?
C25 C24 C23 121.5(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
N2 C28 C27 120.3(3) . . ?
N2 C28 C29 118.0(3) . . ?
C27 C28 C29 121.6(3) . . ?
C30 C29 C28 177.7(4) . . ?
C29 C30 C31 179.0(4) . . ?
C32 C31 C30 120.5(3) . . ?
C36 C31 C30 120.2(3) . . ?
C36 C31 C32 119.4(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.5(4) . . ?
C35 C36 H36 119.8 . . ?
Cl1S C1S H1SA 109.5 . . ?
Cl1S C1S H1SB 109.5 . . ?
Cl2S C1S Cl1S 110.9(3) . . ?
Cl2S C1S H1SA 109.5 . . ?
Cl2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 108.0 . . ?
F2 B1 F1 108.5(6) . . ?
F2 B1 F3 109.8(6) . . ?
F2 B1 F4 115.6(7) . . ?
F3 B1 F1 109.3(6) . . ?
F4 B1 F1 98.6(6) . . ?
F4 B1 F3 114.2(7) . . ?
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
Au1 N1 2.014(3) . ?
Au1 N2 2.021(3) 2_655 ?
N1 C9 1.368(4) . ?
N1 C13 1.366(4) . ?
N2 Au1 2.021(3) 2_655 ?
N2 C24 1.358(4) . ?
N2 C28 1.358(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(6) . ?
C1 C6 1.373(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(5) . ?
C4 C5 1.388(5) . ?
C4 C7 1.437(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.198(5) . ?
C8 C9 1.425(5) . ?
C9 C10 1.378(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(5) . ?
C13 C14 1.431(5) . ?
C14 C15 1.191(5) . ?
C15 C16 1.440(4) . ?
C16 C17 1.392(4) . ?
C16 C21 1.413(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(4) . ?
C21 C22 1.426(4) . ?
C22 C23 1.194(5) . ?
C23 C24 1.425(5) . ?
C24 C25 1.389(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(4) . ?
C28 C29 1.425(5) . ?
C29 C30 1.199(5) . ?
C30 C31 1.431(5) . ?
C31 C32 1.404(5) . ?
C31 C36 1.390(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(5) . ?
C36 H36 0.9300 . ?
Cl1S C1S 1.761(5) . ?
Cl2S C1S 1.740(6) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
F1 B1 1.336(7) . ?
F2 B1 1.266(8) . ?
F3 B1 1.306(7) . ?
F4 B1 1.292(8) . ?
