# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 1145/187 data_global _publ_contact_author_name ' Hiroyuki Nakazumi' _publ_contact_author_adress ; Department of Applied Materials Science College of Engineering, Osaka Prefecture University 1-1 Gakuen-cho, Sakai, Osaka 599-8531, Japan E-mail: nakazumi@ams.osakafu-u.ac.jp ; _publ_requested_journal ' J. Materials Chemistry' _publ_section_title ; Photochromic Properties of Cationic Merocyanine Dyes. Thermal Stability of the Spiropyran Form Produced by Irradiation with Visible Light ; _publ_section_references ; Molecular Structure Corporation. (1985). TEXSAN TEXRAY Structure Analysis Package. ; data_1 #------------------------------------------------------------------------------ _audit_creation_date 'Thu May 20 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'teXsan' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics 'teXsan' #------------------------------------------------------------------------------ _chemical_name_common ; 2-(4H'-1'-benzothiopyran-4'-one-3'-ethenyl)-1,3,6-trimethylindolinum tetraphenylborate ; _chemical_formula_weight 665.70 _chemical_formula_sum 'C46 H40 BNOS ' _chemical_formula_moiety 'C46 H40 BNOS ' _chemical_melting_point 191(dec) #------------------------------------------------------------------------------ _cell_length_a 9.648(5) _cell_length_b 20.874(5) _cell_length_c 17.800(3) _cell_angle_alpha 90 _cell_angle_beta 94.32(3) _cell_angle_gamma 90 _cell_volume 3575(2) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 18.79 _cell_measurement_theta_max 24.16 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.237 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1408 _exptl_absorpt_coefficient_mu 1.21 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ _diffrn_ambient_temperature 296 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo Kalpha' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator ' graphite ' _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method 'omega-2theta scanning ' _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 8750 _reflns_number_total 8259 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.096 _diffrn_reflns_theta_max 27.6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 #------------------------------------------------------------------------------ _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme ' unit weight' _refine_ls_hydrogen_treatment 'noref (calculated position)' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2055 _refine_ls_number_parameters 331 _refine_ls_R_factor_all 0.078 _refine_ls_R_factor_obs 0.078 _refine_ls_wR_factor_all 0.075 _refine_ls_wR_factor_obs 0.075 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 2.94 _refine_ls_shift/esd_max 0.01 _refine_ls_shift/esd_mean ? _refine_diff_density_min -0.41 _refine_diff_density_max 0.50 #--------------------------------------------------------------------------- _atom_site_solution_primary 'Direct method' _atom_site_solution_secondary 'Fourier Difference Synthesis' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags S(1) 0.4637(4) 0.1620(2) 0.5494(2) - Uani d . 1.00 . N(1) 0.604(1) 0.0310(5) 0.1626(6) - Uani d . 1.00 . O(1) 0.369(1) 0.0084(4) 0.3816(5) - Uani d . 1.00 . B(1) 1.140(1) 0.2251(6) -0.1877(7) - Uani d . 1.00 . C(1) 0.515(1) 0.1555(6) 0.4601(7) - Uani d . 1.00 . C(2) 0.483(1) 0.1065(6) 0.4087(7) - Uani d . 1.00 . C(3) 0.395(1) 0.0505(6) 0.4274(8) - Uani d . 1.00 . C(4) 0.335(1) 0.0488(6) 0.5013(7) - Uani d . 1.00 . C(5) 0.245(1) -0.0019(6) 0.5147(7) - Uani d . 1.00 . C(6) 0.183(2) -0.0070(7) 0.5806(9) - Uani d . 1.00 . C(7) 0.210(2) 0.0374(7) 0.6371(8) - Uani d . 1.00 . C(8) 0.298(2) 0.0864(7) 0.6273(8) - Uani d . 1.00 . C(9) 0.363(1) 0.0945(6) 0.5597(8) - Uani d . 1.00 . C(10) 0.545(1) 0.1132(6) 0.3368(8) - Uani d . 1.00 . C(11) 0.539(1) 0.0696(6) 0.2806(7) - Uani d . 1.00 . C(12) 0.613(1) 0.0763(6) 0.2143(7) - Uani d . 1.00 . C(13) 0.709(1) 0.1281(6) 0.1926(7) - Uani d . 1.00 . C(14) 0.755(1) 0.1018(6) 0.1200(7) - Uani d . 1.00 . C(15) 0.848(1) 0.1243(6) 0.0718(8) - Uani d . 1.00 . C(16) 0.874(1) 0.0877(7) 0.0105(8) - Uani d . 1.00 . C(17) 0.808(2) 0.0299(7) -0.0050(7) - Uani d . 1.00 . C(18) 0.713(1) 0.0066(6) 0.0422(7) - Uani d . 1.00 . C(19) 0.692(1) 0.0444(6) 0.1039(7) - Uani d . 1.00 . C(20) 0.521(1) -0.0285(6) 0.1645(7) - Uani d . 1.00 . C(21) 0.835(1) 0.1353(6) 0.2502(7) - Uani d . 1.00 . C(22) 0.635(1) 0.1918(6) 0.1790(7) - Uani d . 1.00 . C(23) 1.158(1) 0.2734(5) -0.2609(6) 0.033(3) Uiso d . 1.00 . C(24) 1.156(1) 0.2492(6) -0.3341(7) 0.052(4) Uiso d . 1.00 . C(25) 1.186(1) 0.2879(6) -0.3952(7) 0.063(4) Uiso d . 1.00 . C(26) 1.216(1) 0.3523(6) -0.3864(7) 0.053(4) Uiso d . 1.00 . C(27) 1.219(1) 0.3773(6) -0.3160(7) 0.050(4) Uiso d . 1.00 . C(28) 1.190(1) 0.3391(6) -0.2547(6) 0.045(3) Uiso d . 1.00 . C(29) 1.056(1) 0.2600(5) -0.1213(6) 0.033(3) Uiso d . 1.00 . C(30) 1.110(1) 0.3130(5) -0.0787(6) 0.041(3) Uiso d . 1.00 . C(31) 1.039(1) 0.3434(6) -0.0229(6) 0.047(4) Uiso d . 1.00 . C(32) 0.913(1) 0.3219(5) -0.0051(6) 0.044(3) Uiso d . 1.00 . C(33) 0.857(1) 0.2701(6) -0.0439(6) 0.048(4) Uiso d . 1.00 . C(34) 0.925(1) 0.2410(5) -0.1011(6) 0.034(3) Uiso d . 1.00 . C(35) 1.301(1) 0.2062(6) -0.1537(6) 0.032(3) Uiso d . 1.00 . C(36) 1.419(1) 0.2058(6) -0.1955(6) 0.041(3) Uiso d . 1.00 . C(37) 1.551(1) 0.1873(6) -0.1666(7) 0.051(4) Uiso d . 1.00 . C(38) 1.571(1) 0.1690(6) -0.0926(6) 0.054(4) Uiso d . 1.00 . C(39) 1.465(1) 0.1681(6) -0.0494(6) 0.049(4) Uiso d . 1.00 . C(40) 1.329(1) 0.1853(5) -0.0770(6) 0.045(3) Uiso d . 1.00 . C(41) 1.052(1) 0.1596(6) -0.2129(6) 0.034(3) Uiso d . 1.00 . C(42) 0.934(1) 0.1614(6) -0.2660(7) 0.052(4) Uiso d . 1.00 . C(43) 0.856(1) 0.1083(6) -0.2839(7) 0.057(4) Uiso d . 1.00 . C(44) 0.885(1) 0.0501(6) -0.2490(7) 0.057(4) Uiso d . 1.00 . C(45) 0.997(1) 0.0461(6) -0.1964(7) 0.050(4) Uiso d . 1.00 . C(46) 1.079(1) 0.0995(6) -0.1800(6) 0.041(3) Uiso d . 1.00 . H(1) 0.5722 0.1893 0.4436 0.0734 Uiso calc . 1.00 . H(2) 0.2259 -0.0336 0.4767 0.0651 Uiso calc . 1.00 . H(3) 0.1214 -0.0418 0.5877 0.0849 Uiso calc . 1.00 . H(4) 0.1651 0.0336 0.6828 0.0892 Uiso calc . 1.00 . H(5) 0.3171 0.1159 0.6675 0.0797 Uiso calc . 1.00 . H(6) 0.5930 0.1521 0.3287 0.0552 Uiso calc . 1.00 . H(7) 0.4829 0.0324 0.2854 0.0562 Uiso calc . 1.00 . H(8) 0.8932 0.1645 0.0806 0.0625 Uiso calc . 1.00 . H(9) 0.9411 0.1025 -0.0223 0.0725 Uiso calc . 1.00 . H(10) 0.8279 0.0062 -0.0486 0.0696 Uiso calc . 1.00 . H(11) 0.6653 -0.0329 0.0329 0.0635 Uiso calc . 1.00 . H(12) 0.4261 -0.0179 0.1669 0.0726 Uiso calc . 1.00 . H(13) 0.5329 -0.0525 0.1201 0.0726 Uiso calc . 1.00 . H(14) 0.5526 -0.0528 0.2074 0.0726 Uiso calc . 1.00 . H(15) 0.8767 0.0947 0.2590 0.0738 Uiso calc . 1.00 . H(16) 0.8999 0.1639 0.2307 0.0738 Uiso calc . 1.00 . H(17) 0.8048 0.1519 0.2958 0.0738 Uiso calc . 1.00 . H(18) 0.6975 0.2211 0.1586 0.0721 Uiso calc . 1.00 . H(19) 0.5564 0.1857 0.1453 0.0721 Uiso calc . 1.00 . H(20) 0.6083 0.2076 0.2258 0.0721 Uiso calc . 1.00 . H(21) 1.1325 0.2053 -0.3427 0.0631 Uiso calc . 1.00 . H(22) 1.1857 0.2692 -0.4441 0.0757 Uiso calc . 1.00 . H(23) 1.2336 0.3783 -0.4285 0.0641 Uiso calc . 1.00 . H(24) 1.2417 0.4213 -0.3083 0.0601 Uiso calc . 1.00 . H(25) 1.1914 0.3585 -0.2062 0.0542 Uiso calc . 1.00 . H(26) 1.1997 0.3289 -0.0887 0.0495 Uiso calc . 1.00 . H(27) 1.0801 0.3794 0.0029 0.0571 Uiso calc . 1.00 . H(28) 0.8647 0.3422 0.0332 0.0536 Uiso calc . 1.00 . H(29) 0.7691 0.2537 -0.0315 0.0571 Uiso calc . 1.00 . H(30) 0.8806 0.2063 -0.1279 0.0418 Uiso calc . 1.00 . H(31) 1.4079 0.2191 -0.2467 0.0491 Uiso calc . 1.00 . H(32) 1.6266 0.1874 -0.1982 0.0608 Uiso calc . 1.00 . H(33) 1.6613 0.1569 -0.0723 0.0652 Uiso calc . 1.00 . H(34) 1.4805 0.1553 0.0019 0.0593 Uiso calc . 1.00 . H(35) 1.2553 0.1833 -0.0444 0.0544 Uiso calc . 1.00 . H(36) 0.9099 0.2009 -0.2899 0.0634 Uiso calc . 1.00 . H(37) 0.7799 0.1114 -0.3209 0.0693 Uiso calc . 1.00 . H(38) 0.8290 0.0137 -0.2610 0.0696 Uiso calc . 1.00 . H(39) 1.0184 0.0065 -0.1716 0.0607 Uiso calc . 1.00 . H(40) 1.1565 0.0952 -0.1443 0.0500 Uiso calc . 1.00 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S(1) 0.095(3) 0.057(3) 0.064(3) -0.010(3) 0.003(2) -0.024(2) N(1) 0.047(8) 0.025(6) 0.051(8) -0.003(6) -0.008(6) -0.008(6) O(1) 0.096(8) 0.053(6) 0.061(7) -0.025(6) 0.016(6) -0.028(6) B(1) 0.04(1) 0.024(8) 0.032(9) -0.007(7) -0.005(7) 0.004(7) C(1) 0.06(1) 0.06(1) 0.07(8) -0.005(8) 0.021(8) -0.006(9) C(2) 0.040(9) 0.034(8) 0.05(1) 0.008(7) -0.005(7) -0.006(7) C(3) 0.039(9) 0.04(1) 0.06(1) 0.009(8) 0.003(8) 0.002(8) C(4) 0.04(1) 0.033(8) 0.05(1) 0.011(7) -0.001(8) 0.004(7) C(5) 0.08(1) 0.05(1) 0.040(9) 0.001(8) 0.006(8) 0.009(8) C(6) 0.09(1) 0.06(1) 0.06(1) -0.01(1) 0.01(1) 0.00(1) C(7) 0.11(1) 0.06(1) 0.05(1) -0.01(1) 0.01(1) 0.02(1) C(8) 0.09(1) 0.06(1) 0.04(1) 0.02(1) -0.02(1) -0.013(9) C(9) 0.07(1) 0.05(1) 0.04(1) 0.006(8) -0.008(8) 0.006(8) C(10) 0.027(8) 0.040(9) 0.07(1) 0.001(7) 0.008(7) 0.000(8) C(11) 0.035(9) 0.040(9) 0.06(1) -0.003(7) -0.005(8) -0.017(8) C(12) 0.029(8) 0.05(1) 0.05(1) 0.011(7) 0.000(7) -0.003(8) C(13) 0.035(8) 0.033(8) 0.06(1) -0.006(7) 0.004(7) 0.002(7) C(14) 0.048(9) 0.025(8) 0.041(9) 0.003(7) 0.003(7) 0.002(7) C(15) 0.05(1) 0.038(9) 0.06(1) 0.002(8) 0.003(8) 0.010(8) C(16) 0.06(1) 0.06(1) 0.06(1) 0.014(9) 0.013(8) 0.028(9) C(17) 0.09(1) 0.05(1) 0.04(1) 0.02(1) 0.012(8) 0.004(8) C(18) 0.06(1) 0.05(1) 0.05(1) 0.013(8) 0.003(8) 0.006(8) C(19) 0.043(9) 0.038(8) 0.042(9) 0.014(8) 0.014(7) 0.002(7) C(20) 0.08(1) 0.042(9) 0.06(1) -0.013(8) 0.009(8) -0.026(7) C(21) 0.05(1) 0.07(1) 0.06(1) -0.008(8) -0.005(8) -0.015(8) C(22) 0.07(1) 0.041(9) 0.07(1) 0.010(8) 0.009(8) -0.010(8) #------------------------------------------------------------------------------ _geom_special_details ; ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S(1) C(1) 1.70(1) 1_555 1_555 yes S(1) C(9) 1.73(1) 1_555 1_555 yes N(1) C(12) 1.32(1) 1_555 1_555 yes N(1) C(19) 1.42(1) 1_555 1_555 yes N(1) C(20) 1.48(1) 1_555 1_555 yes O(1) C(3) 1.21(1) 1_555 1_555 yes B(1) C(23) 1.67(1) 1_555 1_555 yes B(1) C(29) 1.65(2) 1_555 1_555 yes B(1) C(35) 1.67(2) 1_555 1_555 yes B(1) C(41) 1.65(2) 1_555 1_555 yes C(1) C(2) 1.39(2) 1_555 1_555 yes C(2) C(3) 1.50(2) 1_555 1_555 yes C(2) C(10) 1.46(2) 1_555 1_555 yes C(3) C(4) 1.48(2) 1_555 1_555 yes C(4) C(5) 1.40(2) 1_555 1_555 yes C(4) C(9) 1.42(2) 1_555 1_555 yes C(5) C(6) 1.36(2) 1_555 1_555 yes C(6) C(7) 1.38(2) 1_555 1_555 yes C(7) C(8) 1.35(2) 1_555 1_555 yes C(8) C(9) 1.41(2) 1_555 1_555 yes C(10) C(11) 1.35(1) 1_555 1_555 yes C(11) C(12) 1.43(2) 1_555 1_555 yes C(12) C(13) 1.49(2) 1_555 1_555 yes C(13) C(14) 1.50(2) 1_555 1_555 yes C(13) C(21) 1.54(2) 1_555 1_555 yes C(13) C(22) 1.52(2) 1_555 1_555 yes C(14) C(15) 1.37(2) 1_555 1_555 yes C(14) C(19) 1.36(1) 1_555 1_555 yes C(15) C(16) 1.37(2) 1_555 1_555 yes C(16) C(17) 1.38(2) 1_555 1_555 yes C(17) C(18) 1.38(2) 1_555 1_555 yes C(18) C(19) 1.38(2) 1_555 1_555 yes C(23) C(24) 1.40(1) 1_555 1_555 yes C(23) C(28) 1.41(1) 1_555 1_555 yes C(24) C(25) 1.40(2) 1_555 1_555 yes C(25) C(26) 1.38(2) 1_555 1_555 yes C(26) C(27) 1.36(2) 1_555 1_555 yes C(27) C(28) 1.40(1) 1_555 1_555 yes C(29) C(30) 1.42(1) 1_555 1_555 yes C(29) C(34) 1.39(1) 1_555 1_555 yes C(30) C(31) 1.40(1) 1_555 1_555 yes C(31) C(32) 1.36(1) 1_555 1_555 yes C(32) C(33) 1.37(1) 1_555 1_555 yes C(33) C(34) 1.40(1) 1_555 1_555 yes C(35) C(36) 1.41(1) 1_555 1_555 yes C(35) C(40) 1.44(1) 1_555 1_555 yes C(36) C(37) 1.39(1) 1_555 1_555 yes C(37) C(38) 1.37(1) 1_555 1_555 yes C(38) C(39) 1.33(1) 1_555 1_555 yes C(39) C(40) 1.41(1) 1_555 1_555 yes C(41) C(42) 1.42(1) 1_555 1_555 yes C(41) C(46) 1.40(1) 1_555 1_555 yes C(42) C(43) 1.37(2) 1_555 1_555 yes C(43) C(44) 1.38(2) 1_555 1_555 yes C(44) C(45) 1.37(1) 1_555 1_555 yes C(45) C(46) 1.38(1) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(1) S(1) C(9) 103.8(7) 1_555 1_555 1_555 yes C(12) N(1) C(19) 111(1) 1_555 1_555 1_555 yes C(12) N(1) C(20) 127(1) 1_555 1_555 1_555 yes C(19) N(1) C(20) 122(1) 1_555 1_555 1_555 yes C(23) B(1) C(29) 112(1) 1_555 1_555 1_555 yes C(23) B(1) C(35) 106(1) 1_555 1_555 1_555 yes C(23) B(1) C(41) 111.8(9) 1_555 1_555 1_555 yes C(29) B(1) C(35) 109.7(9) 1_555 1_555 1_555 yes C(29) B(1) C(41) 107(1) 1_555 1_555 1_555 yes C(35) B(1) C(41) 110(1) 1_555 1_555 1_555 yes S(1) C(1) C(2) 127(1) 1_555 1_555 1_555 yes C(1) C(2) C(3) 122(1) 1_555 1_555 1_555 yes C(1) C(2) C(10) 115(1) 1_555 1_555 1_555 yes C(3) C(2) C(10) 123(1) 1_555 1_555 1_555 yes O(1) C(3) C(2) 121(1) 1_555 1_555 1_555 yes O(1) C(3) C(4) 120(1) 1_555 1_555 1_555 yes C(2) C(3) C(4) 119(1) 1_555 1_555 1_555 yes C(3) C(4) C(5) 117(1) 1_555 1_555 1_555 yes C(3) C(4) C(9) 125(1) 1_555 1_555 1_555 yes C(5) C(4) C(9) 118(1) 1_555 1_555 1_555 yes C(4) C(5) C(9) 122(1) 1_555 1_555 1_555 yes C(5) C(6) C(7) 121(1) 1_555 1_555 1_555 yes C(6) C(7) C(8) 120(1) 1_555 1_555 1_555 yes C(7) C(8) C(9) 122(1) 1_555 1_555 1_555 yes S(1) C(9) C(4) 123(1) 1_555 1_555 1_555 yes S(1) C(9) C(8) 119(1) 1_555 1_555 1_555 yes C(4) C(9) C(8) 118(1) 1_555 1_555 1_555 yes C(2) C(10) C(11) 126(1) 1_555 1_555 1_555 yes C(10) C(11) C(12) 123(1) 1_555 1_555 1_555 yes N(1) C(12) C(11) 119(1) 1_555 1_555 1_555 yes N(1) C(12) C(13) 111(1) 1_555 1_555 1_555 yes C(11) C(12) C(13) 130(1) 1_555 1_555 1_555 yes C(12) C(13) C(14) 101(1) 1_555 1_555 1_555 yes C(12) C(13) C(21) 112(1) 1_555 1_555 1_555 yes C(12) C(13) C(22) 113(1) 1_555 1_555 1_555 yes C(14) C(13) C(21) 110(1) 1_555 1_555 1_555 yes C(14) C(13) C(22) 110(1) 1_555 1_555 1_555 yes C(21) C(13) C(22) 111(1) 1_555 1_555 1_555 yes C(13) C(14) C(15) 131(1) 1_555 1_555 1_555 yes C(13) C(14) C(19) 110(1) 1_555 1_555 1_555 yes C(15) C(14) C(19) 118(1) 1_555 1_555 1_555 yes C(14) C(15) C(16) 118(1) 1_555 1_555 1_555 yes C(15) C(16) C(17) 122(1) 1_555 1_555 1_555 yes C(16) C(17) C(18) 120(1) 1_555 1_555 1_555 yes C(17) C(18) C(19) 115(1) 1_555 1_555 1_555 yes N(1) C(19) C(14) 108(1) 1_555 1_555 1_555 yes N(1) C(19) C(18) 127(1) 1_555 1_555 1_555 yes C(14) C(19) C(18) 125(1) 1_555 1_555 1_555 yes B(1) C(23) C(24) 121(1) 1_555 1_555 1_555 yes B(1) C(23) C(28) 124(1) 1_555 1_555 1_555 yes C(24) C(23) C(28) 114(1) 1_555 1_555 1_555 yes C(23) C(24) C(25) 122(1) 1_555 1_555 1_555 yes C(24) C(25) C(26) 122(1) 1_555 1_555 1_555 yes C(25) C(26) C(27) 118(1) 1_555 1_555 1_555 yes C(26) C(27) C(28) 121(1) 1_555 1_555 1_555 yes C(23) C(28) C(27) 123(1) 1_555 1_555 1_555 yes B(1) C(29) C(30) 123(1) 1_555 1_555 1_555 yes B(1) C(29) C(34) 124(1) 1_555 1_555 1_555 yes C(30) C(29) C(34) 113(1) 1_555 1_555 1_555 yes C(29) C(30) C(31) 123(1) 1_555 1_555 1_555 yes C(30) C(31) C(32) 121(1) 1_555 1_555 1_555 yes C(31) C(32) C(33) 118(1) 1_555 1_555 1_555 yes C(32) C(33) C(34) 121(1) 1_555 1_555 1_555 yes C(29) C(34) C(33) 124(1) 1_555 1_555 1_555 yes B(1) C(35) C(36) 125(1) 1_555 1_555 1_555 yes B(1) C(35) C(40) 121(1) 1_555 1_555 1_555 yes C(36) C(35) C(40) 113(1) 1_555 1_555 1_555 yes C(35) C(36) C(37) 124(1) 1_555 1_555 1_555 yes C(36) C(37) C(38) 119(1) 1_555 1_555 1_555 yes C(37) C(38) C(39) 120(1) 1_555 1_555 1_555 yes C(38) C(39) C(40) 122(1) 1_555 1_555 1_555 yes C(35) C(40) C(39) 121(1) 1_555 1_555 1_555 yes B(1) C(41) C(42) 122(1) 1_555 1_555 1_555 yes B(1) C(41) C(46) 124(1) 1_555 1_555 1_555 yes C(42) C(41) C(46) 114(1) 1_555 1_555 1_555 yes C(41) C(42) C(43) 122(1) 1_555 1_555 1_555 yes C(42) C(43) C(44) 121(1) 1_555 1_555 1_555 yes C(43) C(44) C(45) 119(1) 1_555 1_555 1_555 yes C(44) C(45) C(46) 120(1) 1_555 1_555 1_555 yes C(41) C(46) C(45) 123(1) 1_555 1_555 1_555 yes #==END