#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/58/2005899.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2005899 loop_ _publ_author_name 'Shibahara, T.' 'Kobayashi, S.' 'Long, D.' 'Xin, X.' _publ_contact_author ; Professor Takashi Shibahara Department of Chemistry Okayama University of Science 1-1 Ridai-cho, Okayama 700 Japan ; _publ_section_title ;Bis{\m-chloro-[2(3H)-benzothiazolethione](triphenylphosphine)copper(I)} Dihydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 58 _journal_page_last 60 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety '[Cu2 Cl2 (C7 H5 N S2)2 (C18 H15 P)2], 2H2 O' _chemical_formula_sum 'C25 H22 Cl Cu N O P S2' _chemical_formula_weight 1093.10 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 98.60(1) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 17.133(3) _cell_length_b 13.714(1) _cell_length_c 10.776(1) _cell_measurement_reflns_used 25 _cell_measurement_temperature 292.7 _cell_measurement_theta_max 32.4 _cell_measurement_theta_min 31.1 _cell_volume 2503.5(5) _computing_cell_refinement 'Rigaku/AFC Diffractometer Control Software' _computing_data_collection 'Rigaku/AFC Diffractometer Control Software' _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1995)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 292.7 _diffrn_measurement_device 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.0232 _diffrn_reflns_av_sigmaI/netI 0.035 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 3448 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_max 60.10 _diffrn_reflns_theta_min 2.61 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 4.516 _exptl_absorpt_correction_T_max 0.215 _exptl_absorpt_correction_T_min 0.067 _exptl_absorpt_correction_type '\y scans (North, Phillips & Mathews, 1968)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.450 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description prismatic _exptl_crystal_F_000 1120.00 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.34 _refine_diff_density_max 1.40 _refine_diff_density_min -0.35 _refine_ls_extinction_coef 0.003(5) _refine_ls_extinction_method 'Zachariasen (1967) type 2 Gaussian isotropic' _refine_ls_goodness_of_fit_obs 1.658 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 290 _refine_ls_number_reflns 2415 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.0650 _refine_ls_shift/esd_max 0.0170 _refine_ls_shift/esd_mean 0.0040 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00160|Fo|^2^]' _refine_ls_wR_factor_obs 0.0859 _reflns_number_observed 2415 _reflns_number_total 3272 _reflns_observed_criterion >1.5sigma(I) _[local]_cod_data_source_file ta1094.cif _[local]_cod_data_source_block default _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_chemical_formula_sum_orig 'C25 H22 Cl Cu N O P S2 ' _cod_original_cell_volume 2503.6(5) _cod_database_code 2005899 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' 1/2-x,1/2+y,1/2-z ' -x, -y, -z' 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_occupancy _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 Cu1 1.00 0.44377(7) -0.09048(7) 0.0484(1) 0.0570(4) Uani d Cl1 1.00 0.5684(1) -0.0037(1) 0.1408(2) 0.0503(5) Uani d S1 1.00 0.3455(2) -0.0541(2) 0.1655(2) 0.0719(8) Uani d S2 1.00 0.2082(2) 0.0799(2) 0.1624(2) 0.0761(8) Uani d P1 1.00 0.4699(1) -0.2493(1) 0.0329(2) 0.0436(5) Uani d O1 1.00 0.0423(4) -0.4201(4) -0.0342(6) 0.093(2) Uani d N1 1.00 0.2994(4) 0.0893(4) -0.0003(6) 0.055(2) Uani d C11 1.00 0.3845(5) -0.3233(4) -0.0324(6) 0.047(2) Uani d C12 1.00 0.3149(6) -0.3110(6) 0.0219(8) 0.067(3) Uani d C13 1.00 0.2502(5) -0.3698(7) -0.0160(10) 0.076(3) Uani d C14 1.00 0.2522(6) -0.4381(6) -0.1094(10) 0.073(3) Uani d C15 1.00 0.3182(7) -0.4484(6) -0.1628(8) 0.071(3) Uani d C16 1.00 0.3865(5) -0.3922(5) -0.1250(7) 0.058(3) Uani d C21 1.00 0.5437(4) -0.2786(4) -0.0669(6) 0.047(2) Uani d C22 1.00 0.5470(5) -0.2224(6) -0.1726(7) 0.067(3) Uani d C23 1.00 0.6019(7) -0.2425(7) -0.2516(8) 0.087(4) Uani d C24 1.00 0.6544(6) -0.3181(6) -0.2252(8) 0.069(3) Uani d C25 1.00 0.6528(6) -0.3717(6) -0.1229(8) 0.067(3) Uani d C26 1.00 0.5987(5) -0.3548(5) -0.0412(7) 0.055(3) Uani d C31 1.00 0.5055(5) -0.3132(4) 0.1791(6) 0.045(2) Uani d C32 1.00 0.4786(5) -0.4067(5) 0.2064(7) 0.057(2) Uani d C33 1.00 0.5095(6) -0.4524(6) 0.3184(8) 0.067(3) Uani d C34 1.00 0.5658(6) -0.4071(7) 0.4023(8) 0.079(3) Uani d C35 1.00 0.5925(7) -0.3146(7) 0.3768(8) 0.088(4) Uani d C36 1.00 0.5611(6) -0.2680(6) 0.2667(7) 0.068(3) Uani d C41 1.00 0.1898(6) 0.1689(6) 0.0460(9) 0.069(3) Uani d C42 1.00 0.1291(6) 0.2382(8) 0.031(1) 0.100(4) Uani d C43 1.00 0.1279(8) 0.3010(8) -0.073(1) 0.106(5) Uani d C44 1.00 0.1843(7) 0.2957(7) -0.1538(10) 0.086(4) Uani d C45 1.00 0.2444(5) 0.2277(5) -0.1344(8) 0.068(3) Uani d C46 1.00 0.2456(5) 0.1649(5) -0.0353(8) 0.058(3) Uani d C47 1.00 0.2895(5) 0.0379(5) 0.0993(7) 0.056(3) Uani d H1 1.00 0.3349 0.0686 -0.0608 0.0887 Uiso calc H12 1.00 0.3127 -0.2477 0.0856 0.0887 Uiso calc H13 1.00 0.1904 -0.3624 0.0309 0.0887 Uiso calc H14 1.00 0.1997 -0.4708 -0.1388 0.0887 Uiso calc H15 1.00 0.3207 -0.5106 -0.2271 0.0887 Uiso calc H16 1.00 0.4463 -0.3970 -0.1827 0.0887 Uiso calc H22 1.00 0.5126 -0.1661 -0.1870 0.0887 Uiso calc H23 1.00 0.5918 -0.2028 -0.3339 0.0887 Uiso calc H24 1.00 0.7021 -0.3331 -0.2940 0.0887 Uiso calc H25 1.00 0.6856 -0.4294 -0.1052 0.0887 Uiso calc H26 1.00 0.5918 -0.4076 0.0285 0.0887 Uiso calc H32 1.00 0.4449 -0.4365 0.1243 0.0887 Uiso calc H33 1.00 0.4861 -0.5249 0.3378 0.0887 Uiso calc H34 1.00 0.5915 -0.4458 0.4814 0.0887 Uiso calc H35 1.00 0.6295 -0.2790 0.4519 0.0887 Uiso calc H36 1.00 0.5885 -0.1986 0.2521 0.0887 Uiso calc H42 1.00 0.0730 0.2411 0.0807 0.0887 Uiso calc H43 1.00 0.0846 0.3649 -0.0896 0.0887 Uiso calc H44 1.00 0.1818 0.3480 -0.2400 0.0887 Uiso calc H45 1.00 0.2942 0.2141 -0.1926 0.0887 Uiso calc 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 Cu1 0.0640(10) 0.0377(6) 0.0701(8) 0.0047(5) 0.0112(6) 0.0054(5) Cl1 0.0540(10) 0.0428(9) 0.0513(9) 0.0022(8) -0.0005(8) 0.0041(7) S1 0.073(2) 0.0630(10) 0.0840(10) 0.0140(10) 0.0260(10) 0.0180(10) S2 0.066(2) 0.0710(10) 0.096(2) 0.0110(10) 0.0280(10) -0.0010(10) P1 0.0470(10) 0.0329(8) 0.0495(10) 0.0014(8) 0.0014(8) 0.0031(7) O1 0.081(5) 0.095(4) 0.120(5) -0.062(4) 0.070(4) -0.044(4) N1 0.062(5) 0.045(3) 0.059(4) 0.003(3) 0.009(3) -0.006(3) C11 0.048(6) 0.036(4) 0.053(4) 0.002(3) -0.009(4) 0.004(3) C12 0.053(7) 0.062(5) 0.085(6) -0.001(5) 0.007(5) 0.001(4) C13 0.040(7) 0.075(6) 0.112(7) -0.006(5) 0.008(5) 0.007(5) C14 0.044(8) 0.062(5) 0.104(7) -0.015(4) -0.021(5) 0.012(5) C15 0.086(9) 0.049(4) 0.069(5) -0.007(5) -0.019(5) 0.000(4) C16 0.058(7) 0.042(4) 0.067(5) 0.002(4) -0.009(4) 0.001(3) C21 0.057(6) 0.035(3) 0.047(4) -0.001(3) 0.001(3) -0.003(3) C22 0.084(7) 0.058(5) 0.061(5) 0.019(4) 0.015(5) 0.013(4) C23 0.118(9) 0.082(6) 0.068(6) 0.018(6) 0.042(6) 0.013(5) C24 0.060(7) 0.073(6) 0.077(6) -0.002(5) 0.022(5) -0.005(4) C25 0.066(7) 0.053(4) 0.081(6) 0.013(4) 0.010(5) -0.010(4) C26 0.052(6) 0.048(4) 0.063(5) 0.010(4) 0.005(4) 0.003(3) C31 0.050(6) 0.039(4) 0.044(4) 0.004(3) 0.004(3) 0.003(3) C32 0.072(7) 0.045(4) 0.053(4) 0.001(4) 0.008(4) 0.007(3) C33 0.084(8) 0.055(4) 0.061(5) 0.003(4) 0.008(5) 0.014(4) C34 0.093(8) 0.088(7) 0.051(5) 0.014(6) -0.002(5) 0.021(5) C35 0.102(9) 0.096(7) 0.057(5) -0.021(6) -0.018(5) 0.006(5) C36 0.082(7) 0.056(5) 0.060(5) -0.016(4) -0.005(4) 0.006(4) C41 0.045(7) 0.060(5) 0.101(7) 0.007(4) 0.003(5) -0.013(4) C42 0.058(8) 0.094(8) 0.150(10) 0.029(6) 0.015(7) -0.003(7) C43 0.090(10) 0.085(7) 0.140(10) 0.033(6) -0.021(8) -0.009(7) C44 0.096(10) 0.067(6) 0.086(7) 0.009(6) -0.019(6) -0.004(5) C45 0.074(7) 0.049(4) 0.076(6) 0.011(4) -0.007(4) -0.009(4) C46 0.046(7) 0.043(4) 0.080(5) 0.005(4) -0.011(4) -0.013(4) C47 0.049(6) 0.044(4) 0.077(5) 0.000(4) 0.014(4) -0.006(4) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu -1.965 0.589 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S 0.333 0.557 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P 0.295 0.434 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0.049 0.032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0.031 0.018 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C 0.018 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cl 0.364 0.702 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 1 0 -1 -8 4 0 8 5 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cu1 Cu1 Cl1 3_655 1_555 1_555 44.75(5) no Cu1 Cu1 Cl1 3_655 1_555 3_655 47.68 no Cu1 Cu1 S1 3_655 1_555 1_555 120.2 no Cu1 Cu1 P1 3_655 1_555 1_555 123.9 no Cl1 Cu1 Cl1 1_555 1_555 3_655 92.43(7) yes Cl1 Cu1 S1 1_555 1_555 1_555 109.11(9) yes Cl1 Cu1 P1 1_555 1_555 1_555 108.83(8) yes Cl1 Cu1 S1 3_655 1_555 1_555 111.80(8) yes Cl1 Cu1 P1 3_655 1_555 1_555 117.02(7) yes S1 Cu1 P1 1_555 1_555 1_555 115.04(8) yes Cu1 Cl1 Cu1 1_555 1_555 3_655 87.57(7) yes Cu1 Cl1 H1 3_655 1_555 3_655 81.84 yes Cu1 S1 C47 1_555 1_555 1_555 110.4(3) yes C41 S2 C47 1_555 1_555 1_555 91.1(4) no CU1 P1 C11 1_555 1_555 1_555 114.3(2) no CU1 P1 C21 1_555 1_555 1_555 115.1(2) no CU1 P1 C31 1_555 1_555 1_555 116.6(2) no C11 P1 C21 1_555 1_555 1_555 103.7(3) no C11 P1 C31 1_555 1_555 1_555 102.1(3) no C21 P1 C31 1_555 1_555 1_555 103.4(3) no C46 N1 C47 1_555 1_555 1_555 117.1(7) no C46 N1 H1 1_555 1_555 1_555 118.4(6) no C47 N1 H1 1_555 1_555 1_555 123.2(6) no P1 C11 C12 1_555 1_555 1_555 116.7(6) no P1 C11 C16 1_555 1_555 1_555 123.6(7) no C12 C11 C16 1_555 1_555 1_555 119.6(7) no C11 C12 C13 1_555 1_555 1_555 119.8(8) no C11 C12 H12 1_555 1_555 1_555 117.2(8) no C13 C12 H12 1_555 1_555 1_555 122.6(9) no C12 C13 C14 1_555 1_555 1_555 120.3(9) no C12 C13 H13 1_555 1_555 1_555 121.2(9) no C14 C13 H13 1_555 1_555 1_555 118.4(9) no C13 C14 C15 1_555 1_555 1_555 119.7(8) no C13 C14 H14 1_555 1_555 1_555 114.0(10) no C15 C14 H14 1_555 1_555 1_555 125.0(10) no C14 C15 C16 1_555 1_555 1_555 122.1(8) no C14 C15 H15 1_555 1_555 1_555 117.5(9) no C16 C15 H15 1_555 1_555 1_555 119.0(10) no C11 C16 C15 1_555 1_555 1_555 118.4(8) no C11 C16 H16 1_555 1_555 1_555 119.7(7) no C15 C16 H16 1_555 1_555 1_555 121.5(7) no P1 C21 C22 1_555 1_555 1_555 118.7(6) no P1 C21 C26 1_555 1_555 1_555 123.4(5) no C22 C21 C26 1_555 1_555 1_555 118.0(7) no C21 C22 C23 1_555 1_555 1_555 120.6(8) no C21 C22 H22 1_555 1_555 1_555 118.5(8) no C23 C22 H22 1_555 1_555 1_555 120.8(8) no C22 C23 C24 1_555 1_555 1_555 120.4(8) no C22 C23 H23 1_555 1_555 1_555 112.3(9) no C24 C23 H23 1_555 1_555 1_555 126.6(9) no C23 C24 C25 1_555 1_555 1_555 119.7(8) no C23 C24 H24 1_555 1_555 1_555 119.1(8) no C25 C24 H24 1_555 1_555 1_555 121.2(8) no C24 C25 C26 1_555 1_555 1_555 122.1(8) no C24 C25 H25 1_555 1_555 1_555 122.1(9) no C26 C25 H25 1_555 1_555 1_555 115.5(8) no C21 C26 C25 1_555 1_555 1_555 119.3(7) no C21 C26 H26 1_555 1_555 1_555 120.2(7) no C25 C26 H26 1_555 1_555 1_555 119.3(7) no P1 C31 C32 1_555 1_555 1_555 122.6(5) no P1 C31 C36 1_555 1_555 1_555 118.8(5) no C32 C31 C36 1_555 1_555 1_555 118.6(6) no C31 C32 C33 1_555 1_555 1_555 119.8(7) no C31 C32 H32 1_555 1_555 1_555 109.3(6) no C33 C32 H32 1_555 1_555 1_555 129.6(7) no C32 C33 C34 1_555 1_555 1_555 120.5(7) no C32 C33 H33 1_555 1_555 1_555 117.9(8) no C34 C33 H33 1_555 1_555 1_555 121.6(8) no C33 C34 C35 1_555 1_555 1_555 120.2(7) no C33 C34 H34 1_555 1_555 1_555 118.6(9) no C35 C34 H34 1_555 1_555 1_555 120.9(10) no C34 C35 C36 1_555 1_555 1_555 119.6(8) no C34 C35 H35 1_555 1_555 1_555 116.2(8) no C36 C35 H35 1_555 1_555 1_555 123.3(9) no C31 C36 C35 1_555 1_555 1_555 121.2(7) no C31 C36 H36 1_555 1_555 1_555 124.3(7) no C35 C36 H36 1_555 1_555 1_555 114.2(8) no S2 C41 C42 1_555 1_555 1_555 127.4(9) no S2 C41 C46 1_555 1_555 1_555 111.0(6) no C42 C41 C46 1_555 1_555 1_555 121.6(9) no C41 C42 C43 1_555 1_555 1_555 115.0(10) no C41 C42 H42 1_555 1_555 1_555 128.0(10) no C43 C42 H42 1_555 1_555 1_555 115.0(10) no C42 C43 C44 1_555 1_555 1_555 122.4(10) no C42 C43 H43 1_555 1_555 1_555 121.0(10) no C44 C43 H43 1_555 1_555 1_555 115.0(10) no C43 C44 C45 1_555 1_555 1_555 120.7(9) no C43 C44 H44 1_555 1_555 1_555 121.0(10) no C45 C44 H44 1_555 1_555 1_555 118.0(10) no C44 C45 C46 1_555 1_555 1_555 117.8(9) no C44 C45 H45 1_555 1_555 1_555 128.7(9) no C46 C45 H45 1_555 1_555 1_555 113.5(7) no N1 C46 C41 1_555 1_555 1_555 110.3(7) no N1 C46 C45 1_555 1_555 1_555 127.4(8) no C41 C46 C45 1_555 1_555 1_555 122.3(8) no S1 C47 S2 1_555 1_555 1_555 121.6(5) no S1 C47 N1 1_555 1_555 1_555 127.9(6) no S2 C47 N1 1_555 1_555 1_555 110.5(6) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 Cu1 1_555 3_655 3.400(2) yes Cu1 Cl1 1_555 1_555 2.516(2) yes Cu1 Cl1 1_555 3_655 2.396(2) yes Cu1 S1 1_555 1_555 2.304(3) yes Cu1 P1 1_555 1_555 2.235(2) yes Cl1 N1 1_555 3_655 3.134(6) yes Cl1 H1 1_555 3_655 2.169 yes S1 C47 1_555 1_555 1.678(8) yes S2 C41 1_555 1_555 1.745(9) yes S2 C47 1_555 1_555 1.738(8) yes P1 C11 1_555 1_555 1.832(8) yes P1 C21 1_555 1_555 1.823(7) yes P1 C31 1_555 1_555 1.826(6) yes N1 C46 1_555 1_555 1.402(9) yes N1 C47 1_555 1_555 1.316(9) yes N1 H1 1_555 1_555 0.997 yes C11 C12 1_555 1_555 1.420(10) no C11 C16 1_555 1_555 1.378(10) no C12 C13 1_555 1_555 1.380(10) no C12 H12 1_555 1_555 1.110 no C13 C14 1_555 1_555 1.380(10) no C13 H13 1_555 1_555 1.212 no C14 C15 1_555 1_555 1.350(10) no C14 H14 1_555 1_555 1.013 no C15 C16 1_555 1_555 1.410(10) no C15 H15 1_555 1_555 1.103 no C16 H16 1_555 1_555 1.277 no C21 C22 1_555 1_555 1.380(10) no C21 C26 1_555 1_555 1.407(10) no C22 C23 1_555 1_555 1.390(10) no C22 H22 1_555 1_555 0.969 no C23 C24 1_555 1_555 1.370(10) no C23 H23 1_555 1_555 1.032 no C24 C25 1_555 1_555 1.330(10) no C24 H24 1_555 1_555 1.200 no C25 C26 1_555 1_555 1.390(10) no C25 H25 1_555 1_555 0.973 no C26 H26 1_555 1_555 1.062 no C31 C32 1_555 1_555 1.409(9) no C31 C36 1_555 1_555 1.380(10) no C32 C33 1_555 1_555 1.390(10) no C32 H32 1_555 1_555 1.063 no C33 C34 1_555 1_555 1.370(10) no C33 H33 1_555 1_555 1.104 no C34 C35 1_555 1_555 1.390(10) no C34 H34 1_555 1_555 1.044 no C35 C36 1_555 1_555 1.380(10) no C35 H35 1_555 1_555 1.069 no C36 H36 1_555 1_555 1.083 no C41 C42 1_555 1_555 1.400(10) no C41 C46 1_555 1_555 1.390(10) no C42 C43 1_555 1_555 1.41(2) no C42 H42 1_555 1_555 1.167 no C43 C44 1_555 1_555 1.40(2) no C43 H43 1_555 1_555 1.146 no C44 C45 1_555 1_555 1.380(10) no C44 H44 1_555 1_555 1.169 no C45 C46 1_555 1_555 1.370(10) no C45 H45 1_555 1_555 1.147 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 CU1 CL1 2.516(2) 1_555 1_555 _journal_paper_doi 10.1107/S0108270196011961