# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2o
_audit_block_doi                 10.5517/cc1k6np3
_database_code_depnum_ccdc_archive 'CCDC 1436375'
_audit_update_record             
;
2016-02-19 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_chemical_name_systematic        'Open-ring isomer of a diarylethene'
_chemical_name_common            3PyMeBF3Ph_open
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H32 B2 F12 N2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         842.40

_chemical_melting_point          203.2\%C

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   17.8505(5)
_cell_length_b                   8.3333(2)
_cell_length_c                   13.1813(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.6708(10)
_cell_angle_gamma                90
_cell_volume                     1896.84(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    121
_cell_measurement_theta_min      5.3205
_cell_measurement_theta_max      34.2254
_cell_measurement_temperature    93.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860

_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.76

_exptl_special_details           
;
;

_diffrn_ambient_temperature      93.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            12585
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
The single crystal was prepared by recrystallization from acetone/ethanol.
The carbon and fluorine atoms of the hexafluorocyclopentene ring are 
disordered due to the ring puckering. The atom site occupancy of F1A, F1B, 
F2A, F2B, F4, and C14 are constrained at 0.5 due to the C2 symmetry of the 
diarylethene molecule. 
The methyl pyridinium group of the diarylethene is disordered due to the 
flipping along the C5-C7 single bond. The occupancy ratio is 85.5 : 14.5. 
The atoms in the minor residue (C6B, C7B, C8B, C9B, C10B, C11B, N1B) are 
refined isotropically. 
The trifluorophenylborate anion is disordered in the occupancy ratio of 
54.6 : 45.4. The dioredered atoms in both of the main and minor residues 
are refined isotropically. 
;

_reflns_number_total             3334
_reflns_number_gt                3223
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2049
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.065
_refine_ls_number_reflns         3334
_refine_ls_number_parameters     325
_refine_ls_number_restraints     31
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0997P)²+5.1421P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.868
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0046(6)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1A 0.1280(5) 1.1977(11) 0.6340(6) 0.040(2) Uani d . P D 0.546(6) A 1
F F5A 0.0677(3) 1.1876(9) 0.5460(4) 0.082(2) Uani d . P D 0.546(6) A 1
F F6A 0.1876(5) 1.2792(12) 0.6031(8) 0.105(3) Uiso d . P D 0.546(6) A 1
F F7A 0.0876(6) 1.2834(11) 0.6831(7) 0.088(3) Uiso d . P D 0.546(6) A 1
C C16A 0.1134(6) 0.8806(13) 0.6613(8) 0.061(3) Uiso d . P D 0.546(6) A 1
H H16A 0.0626 0.8875 0.6167 0.073 Uiso calc U P R 0.546(6) A 1
C C17A 0.1423(8) 0.7262(13) 0.7019(9) 0.060(3) Uiso d . P D 0.546(6) A 1
H H17A 0.1117 0.6315 0.6881 0.073 Uiso calc U P R 0.546(6) A 1
C C18A 0.2167(8) 0.7257(14) 0.7614(9) 0.067(3) Uiso d . P D 0.546(6) A 1
H H18A 0.2391 0.625 0.7858 0.081 Uiso calc U P R 0.546(6) A 1
C C19A 0.2616(7) 0.8594(14) 0.7888(9) 0.069(3) Uiso d . P D 0.546(6) A 1
H H19A 0.3116 0.8524 0.8357 0.083 Uiso calc U P R 0.546(6) A 1
C C20A 0.2328(5) 1.0027(13) 0.7473(7) 0.041(3) Uiso d . P D 0.546(6) A 1
H H20A 0.2663 1.093 0.7618 0.049 Uiso calc U P R 0.546(6) A 1
B B1B 0.1601(6) 1.2235(13) 0.6641(8) 0.041(3) Uiso d . P D 0.454(6) A 2
F F5B 0.2180(4) 1.3078(7) 0.7294(6) 0.071(2) Uani d . P D 0.454(6) A 2
F F6B 0.1813(3) 1.2474(7) 0.5696(5) 0.0389(15) Uiso d . P D 0.454(6) A 2
F F7B 0.1083(5) 1.3054(11) 0.6987(7) 0.069(3) Uiso d . P D 0.454(6) A 2
C C16B 0.0937(5) 0.9345(11) 0.6603(6) 0.0301(19) Uiso d . P D 0.454(6) A 2
H H16B 0.0445 0.9806 0.6297 0.036 Uiso calc U P R 0.454(6) A 2
C C17B 0.1017(6) 0.7668(11) 0.6808(7) 0.038(2) Uiso d . P D 0.454(6) A 2
H H17B 0.058 0.6979 0.6608 0.045 Uiso calc U P R 0.454(6) A 2
C C18B 0.1748(6) 0.7041(9) 0.7309(7) 0.0253(18) Uiso d . P D 0.454(6) A 2
H H18B 0.1805 0.5923 0.7447 0.03 Uiso calc U P R 0.454(6) A 2
C C19B 0.2372(5) 0.8018(12) 0.7597(7) 0.036(2) Uiso d . P D 0.454(6) A 2
H H19B 0.2864 0.7602 0.7953 0.043 Uiso calc U P R 0.454(6) A 2
C C20B 0.2281(6) 0.9580(14) 0.7370(8) 0.036(3) Uiso d . P D 0.454(6) A 2
H H20B 0.2722 1.0254 0.7576 0.043 Uiso calc U P R 0.454(6) A 2
C C1 0.5602(2) 0.3871(4) 0.1325(3) 0.0335(8) Uani d . . . 1.0 . .
H H1A 0.5858 0.4919 0.139 0.05 Uiso calc U . R 1.0 . .
H H1B 0.572 0.3273 0.0745 0.05 Uiso calc U . R 1.0 . .
H H1C 0.5788 0.3267 0.1979 0.05 Uiso calc U . R 1.0 . .
C C2 0.4747(2) 0.4103(4) 0.1114(2) 0.0265(7) Uani d . . . 1.0 . .
C C3 0.43416(18) 0.5340(4) 0.1417(2) 0.0248(7) Uani d . . . 1.0 . .
C C4 0.35242(19) 0.5173(4) 0.1046(2) 0.0267(7) Uani d . . . 1.0 . .
H H4 0.3164 0.5935 0.1177 0.032 Uiso calc U . R 1.0 . .
C C5 0.3315(2) 0.3801(4) 0.0484(3) 0.0304(8) Uani d . . . 1.0 . .
C C6A 0.1959(3) 0.4237(8) -0.0291(3) 0.0299(11) Uani d . P D 0.855(8) B 3
H H6A 0.206 0.5354 -0.0201 0.036 Uiso calc U P R 0.855(8) B 3
C C7A 0.2560(3) 0.3157(6) 0.0011(3) 0.0269(10) Uani d . P D 0.855(8) B 3
C C8A 0.2390(3) 0.1514(6) -0.0136(3) 0.0353(11) Uani d . P D 0.855(8) B 3
H H8A 0.279 0.0737 0.007 0.042 Uiso calc U P R 0.855(8) B 3
C C9A 0.1636(3) 0.1035(7) -0.0582(3) 0.0437(14) Uani d . P D 0.855(8) B 3
H H9A 0.1517 -0.0072 -0.0692 0.052 Uiso calc U P R 0.855(8) B 3
C C10A 0.1062(4) 0.2162(8) -0.0866(5) 0.0445(18) Uani d . P D 0.855(8) B 3
H H10A 0.0544 0.1833 -0.1171 0.053 Uiso calc U P R 0.855(8) B 3
C C11A 0.0614(3) 0.4932(7) -0.1027(4) 0.0500(14) Uani d . P D 0.855(8) B 3
H H11A 0.065 0.5442 -0.1682 0.075 Uiso calc U P R 0.855(8) B 3
H H11B 0.0674 0.5748 -0.0476 0.075 Uiso calc U P R 0.855(8) B 3
H H11C 0.0107 0.4414 -0.113 0.075 Uiso calc U P R 0.855(8) B 3
N N1A 0.1227(2) 0.3724(5) -0.0713(3) 0.0361(11) Uani d . P D 0.855(8) B 3
C C6B 0.2070(12) 0.208(3) -0.0235(18) 0.026(6) Uiso d . P D 0.145(8) B 4
H H6B 0.2425 0.1213 -0.0065 0.031 Uiso calc U P R 0.145(8) B 4
C C7B 0.2323(14) 0.364(3) -0.002(2) 0.015(6) Uiso d . P D 0.145(8) B 4
C C8B 0.1797(13) 0.492(3) -0.028(2) 0.026(7) Uiso d . P D 0.145(8) B 4
H H8B 0.1966 0.6005 -0.0155 0.032 Uiso calc U P R 0.145(8) B 4
C C9B 0.1017(14) 0.456(3) -0.071(2) 0.033(7) Uiso d . P D 0.145(8) B 4
H H9B 0.0643 0.5393 -0.0866 0.04 Uiso calc U P R 0.145(8) B 4
C C10B 0.0795(14) 0.300(3) -0.092(2) 0.035(7) Uiso d . P D 0.145(8) B 4
H H10B 0.0265 0.2757 -0.1222 0.042 Uiso calc U P R 0.145(8) B 4
C C11B 0.1035(13) 0.014(2) -0.0902(19) 0.030(6) Uiso d . P D 0.145(8) B 4
H H11D 0.0681 -0.0118 -0.0466 0.045 Uiso calc U P R 0.145(8) B 4
H H11E 0.1478 -0.0591 -0.0736 0.045 Uiso calc U P R 0.145(8) B 4
H H11F 0.0762 0.0033 -0.1644 0.045 Uiso calc U P R 0.145(8) B 4
N N1B 0.1309(12) 0.180(3) -0.069(2) 0.018(7) Uiso d . P D 0.145(8) B 4
C C12 0.47130(18) 0.6708(4) 0.2056(3) 0.0247(7) Uani d . . . 1.0 . .
C C13 0.44774(18) 0.8397(4) 0.1713(2) 0.0246(7) Uani d . . . 1.0 . .
C C14 0.5146(4) 0.9472(8) 0.2307(5) 0.0253(15) Uani d . P . 0.5 . .
C C15 0.1591(2) 1.0272(5) 0.6861(3) 0.0386(9) Uani d . . . 1.0 . .
F F1A 0.3821(4) 0.8780(11) 0.1896(6) 0.0358(16) Uani d . P . 0.5 . .
F F2A 0.4379(3) 0.8646(7) 0.0622(4) 0.0320(13) Uani d . P . 0.5 . .
F F1B 0.3682(5) 0.8654(11) 0.1465(5) 0.0338(16) Uani d . P . 0.5 . .
F F2B 0.4732(3) 0.8785(6) 0.0912(4) 0.0290(11) Uani d . P . 0.5 . .
F F3 0.5 1.0855(4) 0.25 0.0629(12) Uani d T P S 1.0 . .
F F4 0.5651(2) 0.9793(5) 0.1727(3) 0.0350(9) Uani d . P . 0.5 . .
S S1 0.41232(5) 0.27295(10) 0.03786(6) 0.0320(3) Uani d . . . 1.0 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1A F7A . 1.298(10) ?
B1A F5A . 1.370(9) ?
B1A F6A . 1.407(10) ?
B1A C15 . 1.614(10) ?
C16A C17A . 1.438(15) ?
C16A C15 . 1.460(11) ?
C17A C18A . 1.361(14) ?
C18A C19A . 1.366(15) ?
C19A C20A . 1.359(13) ?
C20A C15 . 1.373(9) ?
B1B F7B . 1.319(11) ?
B1B F5B . 1.361(12) ?
B1B F6B . 1.406(11) ?
B1B C15 . 1.662(11) ?
C16B C15 . 1.370(9) ?
C16B C17B . 1.423(12) ?
C17B C18B . 1.406(12) ?
C18B C19B . 1.353(13) ?
C19B C20B . 1.336(14) ?
C20B C15 . 1.371(10) ?
C1 C2 . 1.493(5) ?
C2 C3 . 1.375(5) ?
C2 S1 . 1.716(3) ?
C3 C4 . 1.423(5) ?
C3 C12 . 1.472(4) ?
C4 C5 . 1.362(5) ?
C5 C7A . 1.437(6) ?
C5 C7B . 1.73(2) ?
C5 S1 . 1.733(4) ?
C6A N1A . 1.353(5) ?
C6A C7A . 1.379(7) ?
C7A C8A . 1.406(6) ?
C8A C9A . 1.384(6) ?
C9A C10A . 1.371(9) ?
C10A N1A . 1.339(7) ?
C11A N1A . 1.468(7) ?
C6B N1B . 1.361(18) ?
C6B C7B . 1.379(18) ?
C7B C8B . 1.409(18) ?
C8B C9B . 1.399(19) ?
C9B C10B . 1.368(19) ?
C10B N1B . 1.337(18) ?
C11B N1B . 1.466(18) ?
C12 C12 2_655 1.346(6) ?
C12 C13 . 1.505(4) ?
C13 F2B . 1.292(6) ?
C13 F1A . 1.294(9) ?
C13 F1B . 1.391(9) ?
C13 F2A . 1.420(6) ?
C13 C14 . 1.538(8) ?
C13 C14 2_655 1.575(7) ?
C14 C14 2_655 0.814(12) ?
C14 F3 . 1.223(7) ?
C14 F4 . 1.349(7) ?
C14 C13 2_655 1.575(7) ?
F3 C14 2_655 1.223(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F7A B1A F5A . . 92.3(7) ?
F7A B1A F6A . . 115.7(9) ?
F5A B1A F6A . . 105.9(7) ?
F7A B1A C15 . . 116.6(7) ?
F5A B1A C15 . . 114.7(7) ?
F6A B1A C15 . . 110.1(7) ?
C17A C16A C15 . . 122.6(9) ?
C18A C17A C16A . . 115.0(9) ?
C17A C18A C19A . . 124.9(10) ?
C20A C19A C18A . . 118.2(11) ?
C19A C20A C15 . . 125.2(10) ?
F7B B1B F5B . . 90.1(8) ?
F7B B1B F6B . . 127.1(9) ?
F5B B1B F6B . . 98.9(8) ?
F7B B1B C15 . . 114.2(8) ?
F5B B1B C15 . . 115.9(8) ?
F6B B1B C15 . . 108.1(7) ?
C15 C16B C17B . . 117.9(8) ?
C18B C17B C16B . . 119.4(8) ?
C19B C18B C17B . . 120.5(7) ?
C20B C19B C18B . . 118.6(9) ?
C19B C20B C15 . . 124.3(10) ?
C3 C2 C1 . . 129.1(3) ?
C3 C2 S1 . . 110.5(3) ?
C1 C2 S1 . . 120.3(3) ?
C2 C3 C4 . . 113.3(3) ?
C2 C3 C12 . . 123.6(3) ?
C4 C3 C12 . . 123.1(3) ?
C5 C4 C3 . . 112.7(3) ?
C4 C5 C7A . . 130.4(4) ?
C4 C5 C7B . . 112.9(8) ?
C4 C5 S1 . . 110.9(3) ?
C7A C5 S1 . . 118.7(3) ?
C7B C5 S1 . . 136.1(8) ?
N1A C6A C7A . . 120.8(5) ?
C6A C7A C8A . . 118.1(4) ?
C6A C7A C5 . . 117.2(4) ?
C8A C7A C5 . . 124.7(5) ?
C9A C8A C7A . . 119.5(5) ?
C10A C9A C8A . . 119.9(5) ?
N1A C10A C9A . . 120.2(5) ?
C10A N1A C6A . . 121.5(5) ?
C10A N1A C11A . . 120.3(5) ?
C6A N1A C11A . . 118.2(5) ?
N1B C6B C7B . . 119.5(19) ?
C6B C7B C8B . . 120.2(19) ?
C6B C7B C5 . . 113.7(18) ?
C8B C7B C5 . . 125.9(15) ?
C9B C8B C7B . . 117.7(19) ?
C10B C9B C8B . . 120.(2) ?
N1B C10B C9B . . 121.(2) ?
C10B N1B C6B . . 121.4(18) ?
C10B N1B C11B . . 118.9(17) ?
C6B N1B C11B . . 119.7(18) ?
C12 C12 C3 2_655 . 129.13(17) ?
C12 C12 C13 2_655 . 110.75(17) ?
C3 C12 C13 . . 120.1(3) ?
F2B C13 F1A . . 127.7(5) ?
F2B C13 F1B . . 108.5(5) ?
F1A C13 F2A . . 105.5(4) ?
F1B C13 F2A . . 83.2(4) ?
F2B C13 C12 . . 110.5(3) ?
F1A C13 C12 . . 111.9(5) ?
F1B C13 C12 . . 114.0(5) ?
F2A C13 C12 . . 113.2(3) ?
F2B C13 C14 . . 83.3(4) ?
F1A C13 C14 . . 112.5(4) ?
F1B C13 C14 . . 130.1(5) ?
F2A C13 C14 . . 108.1(4) ?
C12 C13 C14 . . 105.7(3) ?
F2B C13 C14 . 2_655 111.2(4) ?
F1A C13 C14 . 2_655 85.7(4) ?
F1B C13 C14 . 2_655 107.7(4) ?
F2A C13 C14 . 2_655 131.6(4) ?
C12 C13 C14 . 2_655 104.9(3) ?
C14 C14 F3 2_655 . 70.6(3) ?
C14 C14 F4 2_655 . 168.2(5) ?
F3 C14 F4 . . 98.0(5) ?
C14 C14 C13 2_655 . 77.4(8) ?
F3 C14 C13 . . 118.5(5) ?
F4 C14 C13 . . 111.8(5) ?
C14 C14 C13 2_655 2_655 72.3(8) ?
F3 C14 C13 . 2_655 115.8(5) ?
F4 C14 C13 . 2_655 111.7(5) ?
C13 C14 C13 . 2_655 101.6(4) ?
C16B C15 C20B . . 119.2(7) ?
C20A C15 C16A . . 113.9(7) ?
C20A C15 B1A . . 123.8(6) ?
C16A C15 B1A . . 121.9(6) ?
C16B C15 B1B . . 123.9(6) ?
C20B C15 B1B . . 116.9(7) ?
C2 S1 C5 . . 92.58(16) ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2c
_audit_block_doi                 10.5517/cc1k6nq4
_database_code_depnum_ccdc_archive 'CCDC 1436376'
_audit_update_record             
;
2016-02-19 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_chemical_name_systematic        'The closed-ring isomer of a diarylethene '
_chemical_name_common            3PyMeBF3Ph_closed
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H34 B2 F12 N2 O S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         860.42

_chemical_melting_point          190.2\%C

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7143(2)
_cell_length_b                   32.9243(7)
_cell_length_c                   11.9342(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.4166(10)
_cell_angle_gamma                90
_cell_volume                     3793.08(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    193
_cell_measurement_theta_min      3.9564
_cell_measurement_theta_max      35.5772
_cell_measurement_temperature    93.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.082
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760

_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.84

_exptl_special_details           
;
;

_diffrn_ambient_temperature      93.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            26200
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         66.88
_diffrn_reflns_theta_full        66.88
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
The single crystal was prepared by recrystallization from acetone/ethanol.
The carbon atoms of the reaction points and the methyl groups 
(C1, C11, C38, C39) are disordered in the occupancy ratio of 55.5 : 44.5 due 
to the coexsistence of (R,R) and (S,S) enantiomers of the closed-ring isomer. 
The diordered carbon atoms of the methyl groups (C38A, C39A, C38B, C39B) are 
refined isotropically. 
;

_reflns_number_total             6560
_reflns_number_gt                6318
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0900
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_number_reflns         6560
_refine_ls_number_parameters     554
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+1.9315P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.99450(19) 0.33976(6) 0.02402(16) 0.0227(4) Uani d . . . 1.0 . .
B B2 0.3825(2) 0.30935(6) 0.62306(16) 0.0231(4) Uani d . . . 1.0 . .
C C2 0.16475(18) 0.54463(5) 0.20888(17) 0.0291(4) Uani d . . . 1.0 . .
C C3 0.21973(17) 0.58199(5) 0.17368(16) 0.0278(4) Uani d . . . 1.0 . .
H H3 0.1706 0.607 0.1729 0.033 Uiso calc U . R 1.0 . .
C C4 0.34875(16) 0.57865(5) 0.14136(14) 0.0201(3) Uani d . . . 1.0 . .
C C5 0.38143(15) 0.65074(4) 0.09301(12) 0.0173(3) Uani d . . . 1.0 . .
H H5 0.2926 0.6564 0.1155 0.021 Uiso calc U . R 1.0 . .
C C6 0.43280(15) 0.61123(5) 0.10103(13) 0.0178(3) Uani d . . . 1.0 . .
C C7 0.56391(16) 0.60442(5) 0.06811(14) 0.0211(3) Uani d . . . 1.0 . .
H H7 0.6017 0.5778 0.0721 0.025 Uiso calc U . R 1.0 . .
C C8 0.63977(16) 0.63608(5) 0.02964(14) 0.0228(3) Uani d . . . 1.0 . .
H H8 0.7297 0.6313 0.0082 0.027 Uiso calc U . R 1.0 . .
C C9 0.58360(16) 0.67446(5) 0.02276(13) 0.0202(3) Uani d . . . 1.0 . .
H H9 0.6344 0.6964 -0.0038 0.024 Uiso calc U . R 1.0 . .
C C10 0.39874(17) 0.72251(5) 0.05167(15) 0.0234(3) Uani d . . . 1.0 . .
H H10A 0.2974 0.7214 0.0383 0.035 Uiso calc U . R 1.0 . .
H H10B 0.4346 0.738 -0.0089 0.035 Uiso calc U . R 1.0 . .
H H10C 0.4265 0.7358 0.1241 0.035 Uiso calc U . R 1.0 . .
C C12 0.09809(17) 0.46449(5) 0.27740(15) 0.0247(4) Uani d . . . 1.0 . .
C C13 0.08510(17) 0.42260(5) 0.30377(15) 0.0242(3) Uani d . . . 1.0 . .
H H13 0.0051 0.4115 0.3314 0.029 Uiso calc U . R 1.0 . .
C C14 0.19708(17) 0.39997(5) 0.28591(13) 0.0206(3) Uani d . . . 1.0 . .
C C15 0.12381(17) 0.33481(5) 0.36268(14) 0.0222(3) Uani d . . . 1.0 . .
H H15 0.0535 0.349 0.3959 0.027 Uiso calc U . R 1.0 . .
C C16 0.21311(17) 0.35607(5) 0.30209(13) 0.0201(3) Uani d . . . 1.0 . .
C C17 0.31723(18) 0.33432(5) 0.25689(14) 0.0236(3) Uani d . . . 1.0 . .
H H17 0.3831 0.3482 0.2178 0.028 Uiso calc U . R 1.0 . .
C C18 0.32462(19) 0.29258(5) 0.26893(14) 0.0259(4) Uani d . . . 1.0 . .
H H18 0.3938 0.2776 0.2365 0.031 Uiso calc U . R 1.0 . .
C C19 0.23144(18) 0.27307(5) 0.32796(14) 0.0253(3) Uani d . . . 1.0 . .
H H19 0.235 0.2443 0.3355 0.03 Uiso calc U . R 1.0 . .
C C20 0.04335(19) 0.27276(5) 0.44664(17) 0.0312(4) Uani d . . . 1.0 . .
H H20A 0.0028 0.249 0.406 0.047 Uiso calc U . R 1.0 . .
H H20B -0.0308 0.291 0.4645 0.047 Uiso calc U . R 1.0 . .
H H20C 0.0975 0.2639 0.5166 0.047 Uiso calc U . R 1.0 . .
C C21 0.04284(16) 0.53622(4) 0.24840(13) 0.0180(3) Uani d . . . 1.0 . .
C C22 -0.07473(15) 0.56429(4) 0.26389(13) 0.0183(3) Uani d . . . 1.0 . .
C C23 -0.16179(16) 0.54037(5) 0.34235(13) 0.0205(3) Uani d . . . 1.0 . .
C C24 -0.13477(16) 0.49517(5) 0.31613(14) 0.0210(3) Uani d . . . 1.0 . .
C C25 0.00849(15) 0.49553(5) 0.28097(13) 0.0174(3) Uani d . . . 1.0 . .
C C26 0.88751(16) 0.33538(5) 0.11756(14) 0.0231(3) Uani d . . . 1.0 . .
C C27 0.81058(18) 0.36842(6) 0.14985(15) 0.0289(4) Uani d . . . 1.0 . .
H H27 0.8229 0.3942 0.1169 0.035 Uiso calc U . R 1.0 . .
C C28 0.7165(2) 0.36452(7) 0.22901(17) 0.0400(5) Uani d . . . 1.0 . .
H H28 0.6657 0.3875 0.2496 0.048 Uiso calc U . R 1.0 . .
C C29 0.6971(2) 0.32688(8) 0.27786(17) 0.0433(5) Uani d . . . 1.0 . .
H H29 0.6337 0.324 0.3325 0.052 Uiso calc U . R 1.0 . .
C C30 0.7707(2) 0.29367(7) 0.24642(16) 0.0401(5) Uani d . . . 1.0 . .
H H30 0.7566 0.2678 0.2786 0.048 Uiso calc U . R 1.0 . .
C C31 0.86539(19) 0.29786(6) 0.16789(15) 0.0305(4) Uani d . . . 1.0 . .
H H31 0.9161 0.2748 0.148 0.037 Uiso calc U . R 1.0 . .
C C32 0.50950(18) 0.33633(5) 0.59002(14) 0.0240(3) Uani d . . . 1.0 . .
C C33 0.4906(2) 0.37334(5) 0.53256(16) 0.0324(4) Uani d . . . 1.0 . .
H H33 0.399 0.383 0.5121 0.039 Uiso calc U . R 1.0 . .
C C34 0.6015(2) 0.39636(6) 0.50459(19) 0.0436(5) Uani d . . . 1.0 . .
H H34 0.5849 0.4211 0.4644 0.052 Uiso calc U . R 1.0 . .
C C35 0.7355(2) 0.38350(7) 0.53472(17) 0.0413(5) Uani d . . . 1.0 . .
H H35 0.8113 0.3995 0.5164 0.05 Uiso calc U . R 1.0 . .
C C36 0.7588(2) 0.34714(6) 0.59195(16) 0.0335(4) Uani d . . . 1.0 . .
H H36 0.8508 0.338 0.6132 0.04 Uiso calc U . R 1.0 . .
C C37 0.64710(19) 0.32402(5) 0.61816(15) 0.0270(4) Uani d . . . 1.0 . .
H H37 0.6646 0.299 0.6566 0.032 Uiso calc U . R 1.0 . .
C C1A 0.2465(3) 0.50680(8) 0.1699(4) 0.0174(8) Uani d . P . 0.555(5) A 1
C C11A 0.2532(3) 0.47666(8) 0.2682(3) 0.0165(8) Uani d . P . 0.555(5) A 1
C C38A 0.1840(3) 0.48858(11) 0.0560(3) 0.0214(7) Uiso d . P . 0.555(5) A 1
H H38A 0.2451 0.4671 0.0333 0.032 Uiso calc U P R 0.555(5) A 1
H H38B 0.1749 0.5099 -0.0015 0.032 Uiso calc U P R 0.555(5) A 1
H H38C 0.0926 0.4771 0.0642 0.032 Uiso calc U P R 0.555(5) A 1
C C39A 0.3265(3) 0.49340(11) 0.3795(2) 0.0196(7) Uiso d . P . 0.555(5) A 1
H H39A 0.4232 0.4996 0.3701 0.029 Uiso calc U P R 0.555(5) A 1
H H39B 0.3232 0.4731 0.4391 0.029 Uiso calc U P R 0.555(5) A 1
H H39C 0.2797 0.5182 0.4001 0.029 Uiso calc U P R 0.555(5) A 1
C C1B 0.2836(4) 0.51229(10) 0.2396(4) 0.0174(10) Uani d . P . 0.445(5) A 2
C C11B 0.2152(4) 0.47198(10) 0.1990(4) 0.0176(10) Uani d . P . 0.445(5) A 2
C C38B 0.3474(4) 0.51155(14) 0.3631(3) 0.0212(9) Uiso d . P . 0.445(5) A 2
H H38D 0.2747 0.5063 0.412 0.032 Uiso calc U P R 0.445(5) A 2
H H38E 0.391 0.5378 0.3828 0.032 Uiso calc U P R 0.445(5) A 2
H H38F 0.4174 0.49 0.3735 0.032 Uiso calc U P R 0.445(5) A 2
C C39B 0.1637(4) 0.47142(13) 0.0715(3) 0.0190(9) Uiso d . P . 0.445(5) A 2
H H39D 0.101 0.4944 0.0532 0.028 Uiso calc U P R 0.445(5) A 2
H H39E 0.1144 0.4459 0.0525 0.028 Uiso calc U P R 0.445(5) A 2
H H39F 0.2432 0.4736 0.0279 0.028 Uiso calc U P R 0.445(5) A 2
F F1 -0.15573(10) 0.57135(3) 0.16519(8) 0.0269(2) Uani d . . . 1.0 . .
F F2 -0.03716(10) 0.60092(3) 0.30704(9) 0.0293(2) Uani d . . . 1.0 . .
F F3 -0.29614(9) 0.55035(3) 0.33054(9) 0.0274(2) Uani d . . . 1.0 . .
F F4 -0.11056(11) 0.54786(3) 0.45021(8) 0.0311(2) Uani d . . . 1.0 . .
F F5 -0.23160(10) 0.48294(3) 0.23098(9) 0.0316(2) Uani d . . . 1.0 . .
F F6 -0.15173(11) 0.47110(3) 0.40494(9) 0.0338(3) Uani d . . . 1.0 . .
F F7 0.92856(10) 0.32760(3) -0.08475(8) 0.0308(2) Uani d . . . 1.0 . .
F F8 1.03914(11) 0.37985(3) 0.01404(10) 0.0349(3) Uani d . . . 1.0 . .
F F9 1.11141(9) 0.31464(3) 0.04692(9) 0.0272(2) Uani d . . . 1.0 . .
F F10 0.25391(10) 0.32968(3) 0.59961(9) 0.0304(2) Uani d . . . 1.0 . .
F F11 0.37076(10) 0.27183(3) 0.56303(8) 0.0262(2) Uani d . . . 1.0 . .
F F12 0.39743(11) 0.29908(3) 0.73880(8) 0.0299(2) Uani d . . . 1.0 . .
N N1 0.45558(13) 0.68081(4) 0.05403(11) 0.0174(3) Uani d . . . 1.0 . .
N N2 0.13459(14) 0.29432(4) 0.37547(12) 0.0232(3) Uani d . . . 1.0 . .
S S1 0.41692(4) 0.52906(2) 0.15002(3) 0.01931(10) Uani d . . . 1.0 . .
S S2 0.33224(4) 0.42759(2) 0.23481(3) 0.02014(10) Uani d . . . 1.0 . .
O O1 0.05078(16) 0.29917(4) 0.73005(13) 0.0406(3) Uani d . . . 1.0 . .
H H52 0.023(3) 0.3160(8) 0.789(3) 0.060(8) Uiso d . . . 1.0 . .
H H51 0.120(4) 0.3150(10) 0.690(3) 0.098(12) Uiso d . . . 1.0 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 F8 . 1.398(2) ?
B1 F9 . 1.407(2) ?
B1 F7 . 1.439(2) ?
B1 C26 . 1.615(2) ?
B2 F12 . 1.414(2) ?
B2 F10 . 1.417(2) ?
B2 F11 . 1.426(2) ?
B2 C32 . 1.605(2) ?
C2 C21 . 1.352(2) ?
C2 C3 . 1.423(2) ?
C2 C1A . 1.575(3) ?
C2 C1B . 1.583(4) ?
C3 C4 . 1.356(2) ?
C4 C6 . 1.462(2) ?
C4 S1 . 1.7604(15) ?
C5 N1 . 1.338(2) ?
C5 C6 . 1.393(2) ?
C6 C7 . 1.392(2) ?
C7 C8 . 1.384(2) ?
C8 C9 . 1.375(2) ?
C9 N1 . 1.354(2) ?
C10 N1 . 1.4789(19) ?
C12 C25 . 1.346(2) ?
C12 C13 . 1.423(2) ?
C12 C11B . 1.571(4) ?
C12 C11A . 1.575(3) ?
C13 C14 . 1.355(2) ?
C14 C16 . 1.464(2) ?
C14 S2 . 1.7612(16) ?
C15 N2 . 1.344(2) ?
C15 C16 . 1.381(2) ?
C16 C17 . 1.396(2) ?
C17 C18 . 1.383(2) ?
C18 C19 . 1.368(3) ?
C19 N2 . 1.348(2) ?
C20 N2 . 1.476(2) ?
C21 C25 . 1.444(2) ?
C21 C22 . 1.497(2) ?
C22 F2 . 1.3458(18) ?
C22 F1 . 1.3615(19) ?
C22 C23 . 1.546(2) ?
C23 F3 . 1.3379(18) ?
C23 F4 . 1.3499(19) ?
C23 C24 . 1.549(2) ?
C24 F6 . 1.3482(19) ?
C24 F5 . 1.366(2) ?
C24 C25 . 1.498(2) ?
C26 C27 . 1.398(3) ?
C26 C31 . 1.401(2) ?
C27 C28 . 1.392(3) ?
C28 C29 . 1.391(3) ?
C29 C30 . 1.381(3) ?
C30 C31 . 1.392(3) ?
C32 C33 . 1.400(2) ?
C32 C37 . 1.401(3) ?
C33 C34 . 1.389(3) ?
C34 C35 . 1.378(3) ?
C35 C36 . 1.384(3) ?
C36 C37 . 1.390(3) ?
C1A C11A . 1.533(5) ?
C1A C38A . 1.546(5) ?
C1A S1 . 1.850(3) ?
C11A C39A . 1.537(5) ?
C11A S2 . 1.851(3) ?
C1B C38B . 1.534(6) ?
C1B C11B . 1.538(6) ?
C1B S1 . 1.854(3) ?
C11B C39B . 1.548(6) ?
C11B S2 . 1.872(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F8 B1 F9 . . 108.68(13) ?
F8 B1 F7 . . 107.28(14) ?
F9 B1 F7 . . 106.26(13) ?
F8 B1 C26 . . 111.89(14) ?
F9 B1 C26 . . 112.40(14) ?
F7 B1 C26 . . 110.05(13) ?
F12 B2 F10 . . 107.32(14) ?
F12 B2 F11 . . 106.10(13) ?
F10 B2 F11 . . 106.89(14) ?
F12 B2 C32 . . 112.02(14) ?
F10 B2 C32 . . 112.02(14) ?
F11 B2 C32 . . 112.13(14) ?
C21 C2 C3 . . 130.74(15) ?
C21 C2 C1A . . 115.55(16) ?
C3 C2 C1A . . 112.22(16) ?
C21 C2 C1B . . 115.21(18) ?
C3 C2 C1B . . 111.21(18) ?
C4 C3 C2 . . 113.76(14) ?
C3 C4 C6 . . 127.00(14) ?
C3 C4 S1 . . 114.34(12) ?
C6 C4 S1 . . 118.66(11) ?
N1 C5 C6 . . 120.82(13) ?
C7 C6 C5 . . 117.59(14) ?
C7 C6 C4 . . 122.47(14) ?
C5 C6 C4 . . 119.94(13) ?
C8 C7 C6 . . 120.66(15) ?
C9 C8 C7 . . 119.30(14) ?
N1 C9 C8 . . 119.74(14) ?
C25 C12 C13 . . 130.91(15) ?
C25 C12 C11B . . 114.42(17) ?
C13 C12 C11B . . 111.82(17) ?
C25 C12 C11A . . 115.87(16) ?
C13 C12 C11A . . 111.78(16) ?
C14 C13 C12 . . 113.92(15) ?
C13 C14 C16 . . 126.69(15) ?
C13 C14 S2 . . 114.42(12) ?
C16 C14 S2 . . 118.87(12) ?
N2 C15 C16 . . 121.12(15) ?
C15 C16 C17 . . 117.85(14) ?
C15 C16 C14 . . 120.39(14) ?
C17 C16 C14 . . 121.76(15) ?
C18 C17 C16 . . 120.07(16) ?
C19 C18 C17 . . 119.40(16) ?
N2 C19 C18 . . 120.40(14) ?
C2 C21 C25 . . 121.45(14) ?
C2 C21 C22 . . 128.84(14) ?
C25 C21 C22 . . 109.70(13) ?
F2 C22 F1 . . 106.48(12) ?
F2 C22 C21 . . 115.00(13) ?
F1 C22 C21 . . 111.95(13) ?
F2 C22 C23 . . 111.60(13) ?
F1 C22 C23 . . 107.98(12) ?
C21 C22 C23 . . 103.71(12) ?
F3 C23 F4 . . 107.88(12) ?
F3 C23 C22 . . 113.85(13) ?
F4 C23 C22 . . 108.43(13) ?
F3 C23 C24 . . 113.58(13) ?
F4 C23 C24 . . 108.39(13) ?
C22 C23 C24 . . 104.50(12) ?
F6 C24 F5 . . 106.08(13) ?
F6 C24 C25 . . 115.07(13) ?
F5 C24 C25 . . 112.21(13) ?
F6 C24 C23 . . 111.56(13) ?
F5 C24 C23 . . 108.38(12) ?
C25 C24 C23 . . 103.46(12) ?
C12 C25 C21 . . 121.73(14) ?
C12 C25 C24 . . 128.86(14) ?
C21 C25 C24 . . 109.41(13) ?
C27 C26 C31 . . 117.11(16) ?
C27 C26 B1 . . 121.76(15) ?
C31 C26 B1 . . 121.11(15) ?
C28 C27 C26 . . 121.82(18) ?
C29 C28 C27 . . 119.8(2) ?
C30 C29 C28 . . 119.53(17) ?
C29 C30 C31 . . 120.39(19) ?
C30 C31 C26 . . 121.39(19) ?
C33 C32 C37 . . 116.02(16) ?
C33 C32 B2 . . 122.65(16) ?
C37 C32 B2 . . 121.33(15) ?
C34 C33 C32 . . 121.98(18) ?
C35 C34 C33 . . 120.38(18) ?
C34 C35 C36 . . 119.47(18) ?
C35 C36 C37 . . 119.73(18) ?
C36 C37 C32 . . 122.40(17) ?
C11A C1A C38A . . 113.6(3) ?
C11A C1A C2 . . 105.4(3) ?
C38A C1A C2 . . 113.9(2) ?
C11A C1A S1 . . 113.1(3) ?
C38A C1A S1 . . 108.0(2) ?
C2 C1A S1 . . 102.27(17) ?
C1A C11A C39A . . 113.9(3) ?
C1A C11A C12 . . 105.0(3) ?
C39A C11A C12 . . 112.7(2) ?
C1A C11A S2 . . 112.5(2) ?
C39A C11A S2 . . 109.6(2) ?
C12 C11A S2 . . 102.48(17) ?
C38B C1B C11B . . 113.8(4) ?
C38B C1B C2 . . 116.1(3) ?
C11B C1B C2 . . 103.2(3) ?
C38B C1B S1 . . 109.0(3) ?
C11B C1B S1 . . 112.3(3) ?
C2 C1B S1 . . 101.8(2) ?
C1B C11B C39B . . 113.6(4) ?
C1B C11B C12 . . 105.3(3) ?
C39B C11B C12 . . 114.1(3) ?
C1B C11B S2 . . 111.8(3) ?
C39B C11B S2 . . 109.7(3) ?
C12 C11B S2 . . 101.7(2) ?
C5 N1 C9 . . 121.88(13) ?
C5 N1 C10 . . 118.63(13) ?
C9 N1 C10 . . 119.39(13) ?
C15 N2 C19 . . 121.09(14) ?
C15 N2 C20 . . 119.87(14) ?
C19 N2 C20 . . 118.98(14) ?
C4 S1 C1A . . 92.22(10) ?
C4 S1 C1B . . 91.58(11) ?
C14 S2 C11A . . 91.87(10) ?
C14 S2 C11B . . 91.43(12) ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
