#------------------------------------------------------------------------------
#$Date: 2016-08-12 16:32:28 +0300 (Fri, 12 Aug 2016) $
#$Revision: 185776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/91/7119139.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_7119139
loop_
_publ_author_name
'Kazuki Takase'
'Kengo Hyodo'
'Masakazu Morimoto'
'Yuko Kojima'
'Hiroyuki Mayama'
'Satoshi Yokojima'
'Shinichiro Nakamura'
'Kingo Uchida'
_publ_section_title
;
 Photoinduced reversible formation of a superhydrophilic surface by
 crystal growth of diarylethene
;
_journal_name_full               Chem.Commun.
_journal_page_first              6885
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C39 H34 B2 F12 N2 O S2'
_chemical_formula_weight         860.42
_chemical_melting_point          463.35
_chemical_name_common            3PyMeBF3Ph_closed
_chemical_name_systematic        'The closed-ring isomer of a diarylethene '
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/cc1k6nq4
_audit_update_record
;
2016-02-19 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.4166(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7143(2)
_cell_length_b                   32.9243(7)
_cell_length_c                   11.9342(3)
_cell_measurement_reflns_used    193
_cell_measurement_temperature    93.(2)
_cell_measurement_theta_max      35.5772
_cell_measurement_theta_min      3.9564
_cell_volume                     3793.08(15)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26200
_diffrn_reflns_theta_full        66.88
_diffrn_reflns_theta_max         66.88
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         6560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0338
_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)+(0.0475P)²+1.9315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                6318
_reflns_number_total             6560
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc01638c3.cif
_cod_data_source_block           2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '190.2\%C' was changed to '463.35' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_database_code               7119139
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'
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 . .
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'
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
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)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
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)
