#------------------------------------------------------------------------------
#$Date: 2021-02-04 05:31:31 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/55/4135506.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_4135506
loop_
_publ_author_name
'Ma, Wenqiang'
'Xu, Letian'
'Zhang, Sikun'
'Li, Guoping'
'Ma, Tianyu'
'Rao, Bin'
'Zhang, Mingming'
'He, Gang'
_publ_section_title
;
 Phosphorescent Bismoviologens for Electrophosphorochromism and Visible
 Light-Induced Cross-Dehydrogenative Coupling.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1590
_journal_page_last               1597
_journal_paper_doi               10.1021/jacs.0c12015
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'C28 H21 Bi N2, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C32 H24 Bi F6 N3 O6 S2'
_chemical_formula_weight         933.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.946(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.658(5)
_cell_length_b                   17.056(6)
_cell_length_c                   14.691(5)
_cell_measurement_reflns_used    8388
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.244
_cell_measurement_theta_min      2.388
_cell_volume                     3381(2)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  Stoe
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33634
_diffrn_reflns_theta_full        26.58
_diffrn_reflns_theta_max         26.58
_diffrn_reflns_theta_min         1.51
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.420
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1559 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.4838.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         5.111
_refine_diff_density_min         -2.016
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6943
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0545
_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)+(0.0721P)²+19.1179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                5003
_reflns_number_total             6943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0c12015_si_003.cif
_cod_data_source_block           mo_mwq_bi_ph_0m_pl
_cod_depositor_comments
'Adding full bibliography for 4135504--4135506.cif.'
_cod_database_code               4135506
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C30 \\sim S2 \\sim O5 \\sim O6 \\sim O4 \\sim F4 \\sim F5 \\sim F6: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(S2)=Sof(O5)=Sof(F4)=Sof(C30)=1-FVAR(1)
 Sof(S0AA)=Sof(F0AA)=Sof(O0AA)=Sof(C4AA)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C22(H22), C19(H19), C1(H1), C24(H24), C25(H25), C4(H4), C18(H18),
 C2(H2), C3(H3), C5(H5), C7(H7), C15(H15), C26(H26), C8(H8), C16(H16), C13(H13),
  C27(H27), C21(H21), C20(H20), C28(H28)
4.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Bi1 Bi 0.50384(2) 0.307878(19) 0.26736(2) 0.02916(13) Uani 1 d . . . .
N2 N 0.2240(5) 0.1877(4) 0.3342(5) 0.0301(16) Uani 1 d . . . .
N1 N 0.7396(5) 0.1817(4) 0.4700(5) 0.0273(15) Uani 1 d . . . .
C10 C 0.5851(6) 0.1329(5) 0.4940(6) 0.0285(18) Uani 1 d . . . .
H10 H 0.5490 0.0991 0.5257 0.034 Uiso 1 calc . . R .
C17 C 0.1168(6) 0.1909(5) 0.3030(6) 0.0316(19) Uani 1 d . . . .
C11 C 0.5350(7) 0.1794(5) 0.4230(6) 0.0276(19) Uani 1 d . . . .
C12 C 0.4260(6) 0.1813(4) 0.3935(6) 0.0258(18) Uani 1 d . . . .
C22 C -0.0848(8) 0.1963(8) 0.2523(8) 0.052(3) Uani 1 d . . . .
H22 H -0.1532 0.1986 0.2350 0.062 Uiso 1 calc . . R .
C19 C 0.0735(7) 0.2619(6) 0.2794(6) 0.036(2) Uani 1 d . . . .
H19 H 0.1112 0.3073 0.2808 0.043 Uiso 1 calc . . R .
C9 C 0.5923(6) 0.2287(5) 0.3738(6) 0.0252(17) Uani 1 d . . . .
C1 C 1.0505(7) 0.1931(7) 0.5412(7) 0.044(2) Uani 1 d . . . .
H1 H 1.1190 0.1958 0.5573 0.053 Uiso 1 calc . . R .
C24 C 0.4376(8) 0.1917(6) 0.0969(7) 0.040(2) Uani 1 d . . . .
H24 H 0.3742 0.2065 0.1056 0.049 Uiso 1 calc . . R .
C25 C 0.6135(8) 0.2032(5) 0.1361(7) 0.037(2) Uani 1 d . . . .
H25 H 0.6688 0.2260 0.1710 0.044 Uiso 1 calc . . R .
C4 C 0.8991(7) 0.1167(6) 0.5172(6) 0.035(2) Uani 1 d . . . .
H4 H 0.8665 0.0688 0.5167 0.042 Uiso 1 calc . . R .
C18 C 0.0629(7) 0.1220(6) 0.3010(7) 0.042(2) Uani 1 d . . . .
H18 H 0.0950 0.0745 0.3157 0.050 Uiso 1 calc . . R .
C2 C 1.0019(7) 0.1214(7) 0.5400(7) 0.045(2) Uani 1 d . . . .
H2 H 1.0385 0.0759 0.5546 0.053 Uiso 1 calc . . R .
C6 C 0.8468(7) 0.1859(5) 0.4954(6) 0.031(2) Uani 1 d . . . .
C14 C 0.3886(7) 0.2329(5) 0.3217(6) 0.0279(19) Uani 1 d . . . .
C3 C 0.9960(8) 0.2601(6) 0.5181(7) 0.047(3) Uani 1 d . . . .
H3 H 1.0289 0.3077 0.5169 0.056 Uiso 1 calc . . R .
C5 C 0.8927(8) 0.2584(6) 0.4965(7) 0.042(2) Uani 1 d . . . .
H5 H 0.8562 0.3042 0.4833 0.050 Uiso 1 calc . . R .
C23 C 0.5202(7) 0.2234(5) 0.1522(6) 0.032(2) Uani 1 d . . . .
C7 C 0.6848(6) 0.1359(5) 0.5174(6) 0.0287(18) Uani 1 d . . . .
H7 H 0.7158 0.1062 0.5666 0.034 Uiso 1 calc . . R .
C15 C 0.2612(7) 0.1399(6) 0.4043(7) 0.038(2) Uani 1 d . . . .
H15 H 0.2181 0.1093 0.4324 0.046 Uiso 1 calc . . R .
C26 C 0.6258(9) 0.1490(6) 0.0681(7) 0.048(3) Uani 1 d . . . .
H26 H 0.6892 0.1348 0.0587 0.058 Uiso 1 calc . . R .
C8 C 0.6941(6) 0.2271(5) 0.3986(6) 0.0290(19) Uani 1 d . . . .
H8 H 0.7330 0.2577 0.3659 0.035 Uiso 1 calc . . R .
C16 C 0.2866(6) 0.2327(5) 0.2928(6) 0.0275(18) Uani 1 d . . . .
H16 H 0.2603 0.2645 0.2435 0.033 Uiso 1 calc . . R .
C13 C 0.3608(7) 0.1354(5) 0.4350(7) 0.038(2) Uani 1 d . . . .
H13 H 0.3849 0.1019 0.4833 0.045 Uiso 1 calc . . R .
C27 C 0.4504(9) 0.1376(6) 0.0280(7) 0.049(3) Uani 1 d . . . .
H27 H 0.3952 0.1163 -0.0087 0.058 Uiso 1 calc . . R .
C21 C -0.0299(8) 0.2639(7) 0.2531(7) 0.046(3) Uani 1 d . . . .
H21 H -0.0613 0.3112 0.2361 0.055 Uiso 1 calc . . R .
C20 C -0.0398(7) 0.1245(7) 0.2769(8) 0.050(3) Uani 1 d . . . .
H20 H -0.0776 0.0792 0.2772 0.060 Uiso 1 calc . . R .
C28 C 0.5438(10) 0.1159(6) 0.0143(7) 0.051(3) Uani 1 d . . . .
H28 H 0.5520 0.0793 -0.0308 0.061 Uiso 1 calc . . R .
S1 S 0.77812(18) 0.42720(14) 0.27737(16) 0.0347(5) Uani 1 d . . . .
F1 F 0.7479(6) 0.5733(4) 0.3218(5) 0.070(2) Uani 1 d . . . .
F2 F 0.6659(10) 0.4883(5) 0.3846(9) 0.153(6) Uani 1 d . . . .
F3 F 0.6236(7) 0.5156(6) 0.2423(10) 0.145(5) Uani 1 d . . . .
O1 O 0.7146(5) 0.3599(4) 0.2608(5) 0.0467(17) Uani 1 d . . . .
O3 O 0.8109(7) 0.4570(5) 0.1961(6) 0.073(3) Uani 1 d . . . .
O2 O 0.8524(8) 0.4218(6) 0.3557(7) 0.091(3) Uani 1 d . . . .
C29 C 0.6995(10) 0.5060(7) 0.3082(11) 0.067(4) Uani 1 d . . . .
S0AA S 0.2626(3) 0.43539(18) 0.1595(2) 0.0248(10) Uani 0.665(9) d A 1 . .
F6 F 0.2952(6) 0.5750(4) 0.2236(5) 0.072(2) Uani 1 d . . . U
F0AA F 0.4248(8) 0.5184(6) 0.1846(9) 0.074(4) Uani 0.665(9) d A 1 . .
F5 F 0.3714(6) 0.4820(4) 0.3088(4) 0.069(2) Uani 1 d . . . U
O0AA O 0.1830(8) 0.4273(8) 0.2120(9) 0.048(3) Uani 0.665(9) d A 1 . .
O4 O 0.3203(5) 0.3651(4) 0.1576(5) 0.0409(15) Uani 1 d . . . U
O6 O 0.2374(5) 0.4713(4) 0.0673(4) 0.0416(16) Uani 1 d . . . U
C4AA C 0.3471(15) 0.5080(10) 0.2232(13) 0.050(5) Uani 0.665(9) d A 1 . .
N3 N 0.2070(11) 0.3496(11) 0.4637(11) 0.102(5) Uani 1 d . . . .
C31 C 0.1670(12) 0.4051(12) 0.4460(11) 0.075(4) Uani 1 d . . . .
C32 C 0.1113(16) 0.4782(12) 0.4256(12) 0.118(7) Uani 1 d . . . .
H32A H 0.1063 0.5051 0.4821 0.176 Uiso 1 calc . . GR .
H32B H 0.0461 0.4664 0.3939 0.176 Uiso 1 calc . . GR .
H32C H 0.1452 0.5110 0.3874 0.176 Uiso 1 calc . . GR .
S2 S 0.3173(7) 0.4427(4) 0.1325(6) 0.038(2) Uani 0.335(9) d A 2 . U
O5 O 0.4176(16) 0.4683(14) 0.1229(16) 0.048(5) Uani 0.335(9) d A 2 . U
F4 F 0.204(2) 0.4685(17) 0.2488(19) 0.079(6) Uani 0.335(9) d A 2 . U
C30 C 0.298(4) 0.494(3) 0.228(3) 0.060(4) Uani 0.335(9) d A 2 . 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'
Bi Bi -4.1077 10.2566 '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'
O O 0.0106 0.0060 '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
C9 Bi1 C14 75.3(3) . . ?
C23 Bi1 C9 91.8(3) . . ?
C23 Bi1 C14 93.4(3) . . ?
C15 N2 C17 120.1(7) . . ?
C15 N2 C16 119.6(7) . . ?
C16 N2 C17 120.3(7) . . ?
C7 N1 C6 120.9(7) . . ?
C7 N1 C8 120.1(7) . . ?
C8 N1 C6 119.0(7) . . ?
C11 C10 H10 119.2 . . ?
C7 C10 H10 119.2 . . ?
C7 C10 C11 121.6(8) . . ?
C19 C17 N2 119.0(8) . . ?
C19 C17 C18 122.6(9) . . ?
C18 C17 N2 118.4(8) . . ?
C10 C11 C12 125.5(8) . . ?
C10 C11 C9 118.0(8) . . ?
C9 C11 C12 116.5(7) . . ?
C14 C12 C11 117.6(7) . . ?
C13 C12 C11 122.7(8) . . ?
C13 C12 C14 119.7(8) . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C20 121.1(10) . . ?
C20 C22 H22 119.4 . . ?
C17 C19 H19 121.0 . . ?
C17 C19 C21 117.9(10) . . ?
C21 C19 H19 121.0 . . ?
C11 C9 Bi1 115.2(6) . . ?
C8 C9 Bi1 126.8(6) . . ?
C8 C9 C11 117.8(8) . . ?
C2 C1 H1 120.4 . . ?
C3 C1 H1 120.4 . . ?
C3 C1 C2 119.2(10) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C27 119.8(10) . . ?
C27 C24 H24 120.1 . . ?
C23 C25 H25 119.7 . . ?
C23 C25 C26 120.6(10) . . ?
C26 C25 H25 119.7 . . ?
C2 C4 H4 121.0 . . ?
C6 C4 H4 121.0 . . ?
C6 C4 C2 117.9(9) . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C20 119.3(10) . . ?
C20 C18 H18 120.3 . . ?
C1 C2 C4 121.0(10) . . ?
C1 C2 H2 119.5 . . ?
C4 C2 H2 119.5 . . ?
C4 C6 N1 118.5(8) . . ?
C5 C6 N1 118.8(8) . . ?
C5 C6 C4 122.7(9) . . ?
C12 C14 Bi1 115.2(6) . . ?
C16 C14 Bi1 127.6(6) . . ?
C16 C14 C12 117.2(7) . . ?
C1 C3 H3 119.1 . . ?
C1 C3 C5 121.8(10) . . ?
C5 C3 H3 119.1 . . ?
C6 C5 C3 117.3(10) . . ?
C6 C5 H5 121.3 . . ?
C3 C5 H5 121.3 . . ?
C24 C23 Bi1 121.2(7) . . ?
C25 C23 Bi1 119.4(7) . . ?
C25 C23 C24 119.4(9) . . ?
N1 C7 C10 120.6(8) . . ?
N1 C7 H7 119.7 . . ?
C10 C7 H7 119.7 . . ?
N2 C15 H15 119.2 . . ?
N2 C15 C13 121.5(8) . . ?
C13 C15 H15 119.2 . . ?
C25 C26 H26 119.9 . . ?
C28 C26 C25 120.2(10) . . ?
C28 C26 H26 119.9 . . ?
N1 C8 C9 121.9(8) . . ?
N1 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
N2 C16 C14 122.2(8) . . ?
N2 C16 H16 118.9 . . ?
C14 C16 H16 118.9 . . ?
C12 C13 H13 120.2 . . ?
C15 C13 C12 119.6(9) . . ?
C15 C13 H13 120.2 . . ?
C24 C27 H27 119.8 . . ?
C28 C27 C24 120.5(10) . . ?
C28 C27 H27 119.8 . . ?
C22 C21 C19 120.4(10) . . ?
C22 C21 H21 119.8 . . ?
C19 C21 H21 119.8 . . ?
C22 C20 C18 118.6(10) . . ?
C22 C20 H20 120.7 . . ?
C18 C20 H20 120.7 . . ?
C26 C28 H28 120.2 . . ?
C27 C28 C26 119.5(10) . . ?
C27 C28 H28 120.2 . . ?
O1 S1 C29 105.5(5) . . ?
O3 S1 O1 113.6(5) . . ?
O3 S1 C29 102.6(6) . . ?
O2 S1 O1 115.1(6) . . ?
O2 S1 O3 115.1(7) . . ?
O2 S1 C29 102.9(7) . . ?
F1 C29 S1 112.2(8) . . ?
F2 C29 S1 109.9(9) . . ?
F2 C29 F1 107.6(12) . . ?
F2 C29 F3 108.6(12) . . ?
F3 C29 S1 109.8(11) . . ?
F3 C29 F1 108.7(11) . . ?
O0AA S0AA O4 113.2(6) . . ?
O0AA S0AA O6 116.4(6) . . ?
O0AA S0AA C4AA 105.0(9) . . ?
O4 S0AA O6 112.2(4) . . ?
O4 S0AA C4AA 105.5(7) . . ?
O6 S0AA C4AA 103.0(6) . . ?
C4AA F6 C30 31(2) . . ?
C4AA F5 C30 30(2) . . ?
S2 O4 S0AA 37.6(4) . . ?
S2 O6 S0AA 36.4(4) . . ?
F6 C4AA S0AA 106.5(12) . . ?
F0AA C4AA S0AA 111.2(14) . . ?
F0AA C4AA F6 110.8(14) . . ?
F0AA C4AA F5 111.2(15) . . ?
F5 C4AA S0AA 107.6(11) . . ?
F5 C4AA F6 109.5(15) . . ?
N3 C31 C32 178(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 S2 O6 120.0(7) . . ?
O4 S2 O5 108.9(11) . . ?
O4 S2 C30 105.8(17) . . ?
O6 S2 O5 117.6(11) . . ?
O6 S2 C30 100.4(16) . . ?
O5 S2 C30 101(2) . . ?
F6 C30 F5 101(3) . . ?
F6 C30 S2 118(3) . . ?
F6 C30 F4 107(3) . . ?
F5 C30 S2 115(3) . . ?
F4 C30 F5 108(3) . . ?
F4 C30 S2 106(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
Bi1 C9 2.268(8) . ?
Bi1 C14 2.268(8) . ?
Bi1 C23 2.260(9) . ?
N2 C17 1.466(11) . ?
N2 C15 1.349(11) . ?
N2 C16 1.361(11) . ?
N1 C6 1.456(11) . ?
N1 C7 1.347(10) . ?
N1 C8 1.373(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.402(12) . ?
C10 C7 1.353(12) . ?
C17 C19 1.368(13) . ?
C17 C18 1.384(13) . ?
C11 C12 1.484(12) . ?
C11 C9 1.420(12) . ?
C12 C14 1.407(12) . ?
C12 C13 1.395(12) . ?
C22 H22 0.9300 . ?
C22 C21 1.374(16) . ?
C22 C20 1.393(16) . ?
C19 H19 0.9300 . ?
C19 C21 1.405(14) . ?
C9 C8 1.381(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(15) . ?
C1 C3 1.376(15) . ?
C24 H24 0.9300 . ?
C24 C23 1.393(14) . ?
C24 C27 1.400(14) . ?
C25 H25 0.9300 . ?
C25 C23 1.375(13) . ?
C25 C26 1.390(14) . ?
C4 H4 0.9300 . ?
C4 C2 1.395(13) . ?
C4 C6 1.391(13) . ?
C18 H18 0.9300 . ?
C18 C20 1.394(14) . ?
C2 H2 0.9300 . ?
C6 C5 1.386(13) . ?
C14 C16 1.391(12) . ?
C3 H3 0.9300 . ?
C3 C5 1.398(14) . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C15 H15 0.9300 . ?
C15 C13 1.367(13) . ?
C26 H26 0.9300 . ?
C26 C28 1.386(16) . ?
C8 H8 0.9300 . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.373(15) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C28 H28 0.9300 . ?
S1 O1 1.436(7) . ?
S1 O3 1.431(8) . ?
S1 O2 1.413(9) . ?
S1 C29 1.821(12) . ?
F1 C29 1.324(14) . ?
F2 C29 1.312(15) . ?
F3 C29 1.314(17) . ?
S0AA O0AA 1.434(12) . ?
S0AA O4 1.437(7) . ?
S0AA O6 1.478(7) . ?
S0AA C4AA 1.845(18) . ?
F6 C4AA 1.35(2) . ?
F6 C30 1.38(4) . ?
F0AA C4AA 1.29(2) . ?
F5 C4AA 1.325(19) . ?
F5 C30 1.44(4) . ?
O4 S2 1.372(10) . ?
O6 S2 1.422(10) . ?
N3 C31 1.10(2) . ?
C31 C32 1.47(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
S2 O5 1.46(2) . ?
S2 C30 1.71(4) . ?
F4 C30 1.43(6) . ?
