#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:01:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180284 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/70/7117031.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_7117031
loop_
_publ_author_name
'Xiaoqing Wang'
'Qingsong Liu'
'Hui Yan'
'Zhipeng Liu'
'Mingguang Yao'
'Qingfu Zhang'
'Shuwen Gong'
'Weijiang He'
_publ_section_title
;
 Piezochromic luminescence behaviors of two new benzothiazole-enamido
 boron difluoride complexes: intra- and inter-molecular effects induced by
 hydrostatic compression
;
_journal_name_full               Chem.Commun.
_journal_page_first              7497
_journal_paper_doi               10.1039/C5cc01902H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C27 H19 B F2 N2 S'
_chemical_formula_weight         452.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-05-28 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                95.587(6)
_cell_angle_beta                 95.919(4)
_cell_angle_gamma                96.900(6)
_cell_formula_units_Z            4
_cell_length_a                   10.1096(5)
_cell_length_b                   12.4472(13)
_cell_length_c                   18.3814(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2269.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15241
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9791
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7977
_refine_ls_number_restraints     2016
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+0.4176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1832
_reflns_number_gt                4094
_reflns_number_total             7977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01902h2.cif
_cod_data_source_block           exp_3967
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117031
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.69835(12) 0.26523(10) 0.18143(6) 0.0706(4) Uani 1 1 d U . .
S2 S 0.82654(11) 0.77331(10) 0.43479(6) 0.0620(3) Uani 1 1 d U . .
F1 F 0.5704(3) -0.0931(2) 0.05743(13) 0.0887(9) Uani 1 1 d U . .
F2 F 0.7878(3) -0.0963(2) 0.09713(13) 0.0907(9) Uani 1 1 d U . .
F3 F 0.5693(2) 0.4156(2) 0.40709(11) 0.0702(7) Uani 1 1 d U . .
F4 F 0.7834(2) 0.3850(2) 0.40051(11) 0.0694(7) Uani 1 1 d U . .
N1 N 0.6925(3) 0.0672(3) 0.12495(15) 0.0487(8) Uani 1 1 d U . .
N2 N 0.7392(3) 0.0082(3) -0.00265(15) 0.0465(8) Uani 1 1 d U . .
N3 N 0.7393(3) 0.5684(3) 0.41773(15) 0.0473(8) Uani 1 1 d U . .
N4 N 0.7235(3) 0.4489(3) 0.51861(14) 0.0433(7) Uani 1 1 d U . .
B1 B 0.6966(5) -0.0325(4) 0.0691(3) 0.0557(12) Uani 1 1 d U . .
B2 B 0.7013(4) 0.4503(4) 0.4345(2) 0.0487(11) Uani 1 1 d U . .
C1 C 0.6583(4) 0.1609(4) 0.2363(2) 0.0593(11) Uani 1 1 d U . .
C2 C 0.6264(4) 0.1692(4) 0.3079(2) 0.0757(13) Uani 1 1 d U . .
H2 H 0.6241 0.2368 0.3339 0.091 Uiso 1 1 calc R . .
C3 C 0.5982(4) 0.0744(5) 0.3393(2) 0.0750(14) Uani 1 1 d U . .
H3 H 0.5772 0.0779 0.3875 0.090 Uiso 1 1 calc R . .
C4 C 0.6006(4) -0.0247(4) 0.3009(2) 0.0684(12) Uani 1 1 d U . .
H4 H 0.5823 -0.0876 0.3235 0.082 Uiso 1 1 calc R . .
C5 C 0.6298(4) -0.0330(4) 0.2290(2) 0.0582(11) Uani 1 1 d U . .
H5 H 0.6288 -0.1008 0.2026 0.070 Uiso 1 1 calc R . .
C6 C 0.6606(4) 0.0622(4) 0.19717(19) 0.0522(10) Uani 1 1 d U . .
C7 C 0.7129(4) 0.1692(4) 0.1088(2) 0.0513(10) Uani 1 1 d U . .
C8 C 0.7432(3) 0.1981(3) 0.03929(18) 0.0459(9) Uani 1 1 d U . .
C9 C 0.7561(3) 0.1148(3) -0.01398(18) 0.0453(9) Uani 1 1 d U . .
C10 C 0.7484(4) 0.3136(3) 0.02563(19) 0.0503(10) Uani 1 1 d U . .
C11 C 0.8537(4) 0.3908(4) 0.0571(2) 0.0654(11) Uani 1 1 d U . .
H11 H 0.9233 0.3693 0.0872 0.079 Uiso 1 1 calc R . .
C12 C 0.8584(5) 0.4983(4) 0.0452(2) 0.0799(14) Uani 1 1 d U . .
H12 H 0.9310 0.5482 0.0668 0.096 Uiso 1 1 calc R . .
C13 C 0.7569(6) 0.5324(4) 0.0019(3) 0.0839(14) Uani 1 1 d U . .
H13 H 0.7592 0.6055 -0.0054 0.101 Uiso 1 1 calc R . .
C14 C 0.6517(5) 0.4575(5) -0.0307(2) 0.0792(14) Uani 1 1 d U . .
H14 H 0.5834 0.4798 -0.0613 0.095 Uiso 1 1 calc R . .
C15 C 0.6463(4) 0.3498(4) -0.0187(2) 0.0645(11) Uani 1 1 d U . .
H15 H 0.5734 0.3003 -0.0405 0.077 Uiso 1 1 calc R . .
C16 C 0.7920(4) 0.1451(3) -0.08641(18) 0.0460(9) Uani 1 1 d U . .
C17 C 0.9151(4) 0.2038(4) -0.0911(2) 0.0601(11) Uani 1 1 d U . .
H17 H 0.9765 0.2226 -0.0492 0.072 Uiso 1 1 calc R . .
C18 C 0.9470(4) 0.2344(4) -0.1577(2) 0.0707(13) Uani 1 1 d U . .
H18 H 1.0309 0.2722 -0.1610 0.085 Uiso 1 1 calc R . .
C19 C 0.8555(5) 0.2095(4) -0.2190(2) 0.0733(13) Uani 1 1 d U . .
H19 H 0.8766 0.2323 -0.2636 0.088 Uiso 1 1 calc R . .
C20 C 0.7342(5) 0.1518(4) -0.2151(2) 0.0690(12) Uani 1 1 d U . .
H20 H 0.6732 0.1344 -0.2573 0.083 Uiso 1 1 calc R . .
C21 C 0.7007(4) 0.1186(4) -0.1491(2) 0.0593(11) Uani 1 1 d U . .
H21 H 0.6176 0.0789 -0.1467 0.071 Uiso 1 1 calc R . .
C22 C 0.7654(4) -0.0748(3) -0.05755(19) 0.0495(10) Uani 1 1 d U . .
C23 C 0.8896(4) -0.0750(4) -0.0804(2) 0.0590(11) Uani 1 1 d U . .
H23 H 0.9584 -0.0201 -0.0610 0.071 Uiso 1 1 calc R . .
C24 C 0.9137(5) -0.1561(4) -0.1324(2) 0.0722(13) Uani 1 1 d U . .
H24 H 0.9983 -0.1552 -0.1481 0.087 Uiso 1 1 calc R . .
C25 C 0.8131(6) -0.2379(4) -0.1609(3) 0.0843(14) Uani 1 1 d U . .
H25 H 0.8291 -0.2922 -0.1961 0.101 Uiso 1 1 calc R . .
C26 C 0.6899(6) -0.2389(4) -0.1373(3) 0.0870(15) Uani 1 1 d U . .
H26 H 0.6224 -0.2950 -0.1564 0.104 Uiso 1 1 calc R . .
C27 C 0.6625(4) -0.1587(4) -0.0856(2) 0.0683(12) Uani 1 1 d U . .
H27 H 0.5778 -0.1604 -0.0698 0.082 Uiso 1 1 calc R . .
C28 C 0.7775(4) 0.7084(4) 0.3455(2) 0.0567(10) Uani 1 1 d U . .
C29 C 0.7813(4) 0.7544(4) 0.2795(2) 0.0691(12) Uani 1 1 d U . .
H29 H 0.8157 0.8269 0.2785 0.083 Uiso 1 1 calc R . .
C30 C 0.7319(5) 0.6877(5) 0.2156(2) 0.0763(14) Uani 1 1 d U . .
H30 H 0.7300 0.7167 0.1708 0.092 Uiso 1 1 calc R . .
C31 C 0.6853(4) 0.5790(4) 0.2167(2) 0.0698(13) Uani 1 1 d U . .
H31 H 0.6541 0.5361 0.1725 0.084 Uiso 1 1 calc R . .
C32 C 0.6841(4) 0.5329(4) 0.2820(2) 0.0626(11) Uani 1 1 d U . .
H32 H 0.6521 0.4598 0.2827 0.075 Uiso 1 1 calc R . .
C33 C 0.7325(4) 0.5999(4) 0.3470(2) 0.0515(10) Uani 1 1 d U . .
C34 C 0.7878(3) 0.6505(3) 0.4711(2) 0.0477(9) Uani 1 1 d U . .
C35 C 0.8035(3) 0.6384(3) 0.54594(19) 0.0472(9) Uani 1 1 d U . .
C36 C 0.7729(3) 0.5361(3) 0.56773(18) 0.0437(9) Uani 1 1 d U . .
C37 C 0.8443(4) 0.7392(3) 0.5979(2) 0.0508(10) Uani 1 1 d U . .
C38 C 0.9751(4) 0.7899(4) 0.6094(2) 0.0668(12) Uani 1 1 d U . .
H38 H 1.0412 0.7589 0.5863 0.080 Uiso 1 1 calc R . .
C39 C 1.0089(5) 0.8872(4) 0.6554(3) 0.0838(15) Uani 1 1 d U . .
H39 H 1.0973 0.9207 0.6628 0.101 Uiso 1 1 calc R . .
C40 C 0.9135(5) 0.9334(4) 0.6896(3) 0.0804(14) Uani 1 1 d U . .
H40 H 0.9367 0.9985 0.7202 0.096 Uiso 1 1 calc R . .
C41 C 0.7839(5) 0.8847(4) 0.6791(2) 0.0775(13) Uani 1 1 d U . .
H41 H 0.7188 0.9164 0.7027 0.093 Uiso 1 1 calc R . .
C42 C 0.7489(4) 0.7879(4) 0.6334(2) 0.0638(11) Uani 1 1 d U . .
H42 H 0.6602 0.7553 0.6266 0.077 Uiso 1 1 calc R . .
C43 C 0.7933(3) 0.5192(3) 0.64682(18) 0.0444(9) Uani 1 1 d U . .
C44 C 0.9230(4) 0.5296(3) 0.6825(2) 0.0556(10) Uani 1 1 d U . .
H44 H 0.9961 0.5497 0.6577 0.067 Uiso 1 1 calc R . .
C45 C 0.9425(4) 0.5098(4) 0.7554(2) 0.0653(12) Uani 1 1 d U . .
H45 H 1.0290 0.5173 0.7796 0.078 Uiso 1 1 calc R . .
C46 C 0.8360(5) 0.4795(4) 0.7919(2) 0.0645(12) Uani 1 1 d U . .
H46 H 0.8502 0.4657 0.8407 0.077 Uiso 1 1 calc R . .
C47 C 0.7090(4) 0.4694(4) 0.7573(2) 0.0644(12) Uani 1 1 d U . .
H47 H 0.6366 0.4496 0.7827 0.077 Uiso 1 1 calc R . .
C48 C 0.6872(4) 0.4882(3) 0.6849(2) 0.0555(10) Uani 1 1 d U . .
H48 H 0.6000 0.4799 0.6614 0.067 Uiso 1 1 calc R . .
C49 C 0.7029(4) 0.3398(3) 0.53969(17) 0.0446(9) Uani 1 1 d U . .
C50 C 0.5745(4) 0.2861(4) 0.53531(19) 0.0567(10) Uani 1 1 d U . .
H50 H 0.5013 0.3220 0.5228 0.068 Uiso 1 1 calc R . .
C51 C 0.5548(4) 0.1793(4) 0.5494(2) 0.0660(12) Uani 1 1 d U . .
H51 H 0.4680 0.1431 0.5463 0.079 Uiso 1 1 calc R . .
C52 C 0.6613(5) 0.1260(4) 0.5679(2) 0.0672(12) Uani 1 1 d U . .
H52 H 0.6474 0.0538 0.5777 0.081 Uiso 1 1 calc R . .
C53 C 0.7896(5) 0.1794(4) 0.5722(2) 0.0647(11) Uani 1 1 d U . .
H53 H 0.8625 0.1433 0.5850 0.078 Uiso 1 1 calc R . .
C54 C 0.8101(4) 0.2856(4) 0.55761(19) 0.0547(10) Uani 1 1 d U . .
H54 H 0.8970 0.3211 0.5599 0.066 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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'
B B 0.0013 0.0007 '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
C7 S1 C1 90.2(2) . .
C34 S2 C28 90.3(2) . .
C7 N1 C6 111.8(3) . .
C7 N1 B1 123.3(3) . .
C6 N1 B1 124.8(3) . .
C9 N2 C22 120.9(3) . .
C9 N2 B1 123.5(3) . .
C22 N2 B1 115.5(3) . .
C34 N3 C33 113.7(3) . .
C34 N3 B2 122.5(3) . .
C33 N3 B2 123.8(3) . .
C36 N4 C49 122.2(3) . .
C36 N4 B2 125.1(3) . .
C49 N4 B2 112.2(3) . .
F2 B1 F1 108.8(4) . .
F2 B1 N1 109.7(3) . .
F1 B1 N1 108.6(3) . .
F2 B1 N2 110.0(3) . .
F1 B1 N2 111.4(3) . .
N1 B1 N2 108.4(4) . .
F3 B2 F4 109.5(4) . .
F3 B2 N4 111.4(3) . .
F4 B2 N4 110.3(3) . .
F3 B2 N3 109.2(3) . .
F4 B2 N3 108.5(3) . .
N4 B2 N3 107.9(3) . .
C6 C1 C2 121.6(4) . .
C6 C1 S1 109.6(3) . .
C2 C1 S1 128.8(4) . .
C3 C2 C1 117.9(5) . .
C4 C3 C2 121.0(4) . .
C3 C4 C5 121.1(4) . .
C4 C5 C6 118.4(4) . .
C1 C6 C5 120.0(4) . .
C1 C6 N1 114.9(4) . .
C5 C6 N1 125.2(4) . .
N1 C7 C8 123.9(4) . .
N1 C7 S1 113.6(3) . .
C8 C7 S1 122.5(3) . .
C9 C8 C7 117.5(4) . .
C9 C8 C10 123.7(3) . .
C7 C8 C10 118.6(3) . .
N2 C9 C8 123.1(3) . .
N2 C9 C16 119.3(3) . .
C8 C9 C16 117.7(4) . .
C11 C10 C15 117.0(4) . .
C11 C10 C8 121.5(4) . .
C15 C10 C8 121.5(4) . .
C12 C11 C10 121.8(4) . .
C13 C12 C11 120.4(5) . .
C12 C13 C14 119.2(5) . .
C13 C14 C15 120.6(5) . .
C14 C15 C10 121.1(4) . .
C17 C16 C21 119.4(3) . .
C17 C16 C9 120.0(3) . .
C21 C16 C9 120.5(3) . .
C18 C17 C16 120.1(4) . .
C19 C18 C17 120.1(4) . .
C20 C19 C18 120.4(4) . .
C19 C20 C21 120.5(4) . .
C20 C21 C16 119.4(4) . .
C23 C22 C27 119.9(4) . .
C23 C22 N2 121.1(3) . .
C27 C22 N2 119.0(3) . .
C22 C23 C24 120.4(4) . .
C25 C24 C23 120.2(4) . .
C26 C25 C24 119.5(5) . .
C25 C26 C27 121.7(5) . .
C26 C27 C22 118.3(4) . .
C33 C28 C29 121.5(4) . .
C33 C28 S2 110.9(3) . .
C29 C28 S2 127.6(4) . .
C30 C29 C28 117.2(5) . .
C29 C30 C31 121.6(4) . .
C30 C31 C32 121.2(4) . .
C31 C32 C33 117.7(4) . .
C28 C33 N3 113.2(3) . .
C28 C33 C32 120.7(4) . .
N3 C33 C32 126.0(4) . .
N3 C34 C35 124.0(4) . .
N3 C34 S2 111.8(3) . .
C35 C34 S2 124.2(3) . .
C36 C35 C34 118.7(3) . .
C36 C35 C37 124.0(3) . .
C34 C35 C37 117.1(4) . .
N4 C36 C35 121.7(3) . .
N4 C36 C43 118.1(3) . .
C35 C36 C43 120.3(3) . .
C38 C37 C42 117.9(4) . .
C38 C37 C35 121.9(4) . .
C42 C37 C35 120.1(4) . .
C37 C38 C39 120.6(4) . .
C40 C39 C38 120.4(4) . .
C39 C40 C41 120.1(5) . .
C40 C41 C42 120.1(5) . .
C37 C42 C41 120.9(4) . .
C48 C43 C44 118.9(3) . .
C48 C43 C36 121.7(3) . .
C44 C43 C36 119.3(3) . .
C45 C44 C43 119.4(4) . .
C46 C45 C44 120.5(4) . .
C47 C46 C45 120.3(4) . .
C46 C47 C48 120.2(4) . .
C47 C48 C43 120.6(4) . .
C54 C49 C50 119.5(4) . .
C54 C49 N4 120.6(3) . .
C50 C49 N4 119.6(3) . .
C51 C50 C49 119.8(4) . .
C52 C51 C50 120.5(4) . .
C51 C52 C53 119.7(4) . .
C54 C53 C52 120.2(4) . .
C53 C54 C49 120.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C7 1.733(4) .
S1 C1 1.755(4) .
S2 C34 1.744(4) .
S2 C28 1.752(4) .
F1 B1 1.388(5) .
F2 B1 1.379(5) .
F3 B2 1.379(5) .
F4 B2 1.383(5) .
N1 C7 1.329(5) .
N1 C6 1.403(4) .
N1 B1 1.539(6) .
N2 C9 1.356(5) .
N2 C22 1.440(5) .
N2 B1 1.541(5) .
N3 C34 1.353(5) .
N3 C33 1.391(4) .
N3 B2 1.542(5) .
N4 C36 1.352(4) .
N4 C49 1.446(5) .
N4 B2 1.541(5) .
C1 C6 1.366(6) .
C1 C2 1.384(5) .
C2 C3 1.377(6) .
C3 C4 1.364(6) .
C4 C5 1.380(5) .
C5 C6 1.389(5) .
C7 C8 1.414(5) .
C8 C9 1.383(5) .
C8 C10 1.478(5) .
C9 C16 1.487(5) .
C10 C11 1.383(5) .
C10 C15 1.393(5) .
C11 C12 1.373(6) .
C12 C13 1.368(6) .
C13 C14 1.371(6) .
C14 C15 1.376(6) .
C16 C17 1.380(5) .
C16 C21 1.386(5) .
C17 C18 1.375(5) .
C18 C19 1.366(6) .
C19 C20 1.357(6) .
C20 C21 1.381(5) .
C22 C23 1.364(5) .
C22 C27 1.401(5) .
C23 C24 1.382(6) .
C24 C25 1.372(6) .
C25 C26 1.360(6) .
C26 C27 1.383(6) .
C28 C33 1.377(6) .
C28 C29 1.394(5) .
C29 C30 1.380(6) .
C30 C31 1.381(6) .
C31 C32 1.382(5) .
C32 C33 1.396(5) .
C34 C35 1.394(5) .
C35 C36 1.382(5) .
C35 C37 1.488(5) .
C36 C43 1.486(5) .
C37 C38 1.382(5) .
C37 C42 1.385(5) .
C38 C39 1.392(6) .
C39 C40 1.358(6) .
C40 C41 1.362(6) .
C41 C42 1.386(6) .
C43 C48 1.378(5) .
C43 C44 1.390(5) .
C44 C45 1.384(5) .
C45 C46 1.361(6) .
C46 C47 1.358(5) .
C47 C48 1.374(5) .
C49 C54 1.372(5) .
C49 C50 1.378(5) .
C50 C51 1.374(6) .
C51 C52 1.362(6) .
C52 C53 1.375(6) .
C53 C54 1.370(6) .
