# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_General _journal_name_full 'Dalton Trans.' #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_coden_Cambridge 0222 #TrackingRef '- CIF.cif' _audit_creation_date 2010-08-08 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Takashi Okubo' _publ_contact_author_email 'okubo t@chem.kindai.ac.jp' _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Takashi Okubo' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; 'Naoya Tanaka' '' '' 'Kyung Ho Kim' '' '' 'Haruho Anma' '' '' 'Shu Seki' '' '' 'Akinori Saeki' '' '' 'Masahiko Maekawa' '' '' ; T.Kuroda-Sowa ; '' '' _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku Americas and Rigaku Corporation. (2007). CrystalStructure (Version 3.8). Single Crystal Structure Analysis Software. Rigaku Americas, 9009 TX, USA 77381-5209. Rigaku, Tokyo 196-8666, Japan. Sheldrick, G.M. (1997). SHELX97 ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data__0803CuBrTm3D _database_code_depnum_ccdc_archive 'CCDC 789683' #TrackingRef '- CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C21 H33 Br4 Cl3 Cu6 N4 S8 ' _chemical_formula_moiety 'C21 H33 Br4 Cl3 Cu6 N4 S8 ' _chemical_formula_weight 1405.25 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 41/a' _symmetry_space_group_name_Hall '-I 4ad' _symmetry_Int_Tables_number 88 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 3/4-Y,1/4+X,1/4+Z 3 1/2-X,-Y,1/2+Z 4 3/4+Y,3/4-X,3/4+Z 5 -X,-Y,-Z 6 3/4+Y,1/4-X,1/4-Z 7 1/2+X,+Y,1/2-Z 8 3/4-Y,3/4+X,3/4-Z 9 1/2+X,1/2+Y,1/2+Z 10 1/4-Y,3/4+X,3/4+Z 11 -X,1/2-Y,+Z 12 1/4+Y,1/4-X,1/4+Z 13 1/2-X,1/2-Y,1/2-Z 14 1/4+Y,3/4-X,3/4-Z 15 +X,1/2+Y,-Z 16 1/4-Y,1/4+X,1/4-Z #------------------------------------------------------------------------------ _cell_length_a 15.6452(5) _cell_length_b 15.6452(5) _cell_length_c 15.9953(6) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 3915.2(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 15812 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.4 _cell_measurement_temperature 100.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 2.384 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2720.00 _exptl_absorpt_coefficient_mu 7.952 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.435 _exptl_absorpt_correction_T_max 0.452 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 18654 _diffrn_reflns_av_R_equivalents 0.030 _diffrn_reflns_theta_max 27.40 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.40 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_ambient_temperature 100.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 2236 _reflns_number_gt 2112 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0365 _refine_ls_wR_factor_ref 0.0872 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2236 _refine_ls_number_parameters 109 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0350P)^2^+55.5849P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0020 _refine_diff_density_max 2.78 _refine_diff_density_min -2.04 _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 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.320 1.265 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Br Br -0.290 2.459 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Br1 Br 0.22059(2) 0.52393(3) 0.00067(3) 0.01830(12) Uani 1.00 1 d . . . Cu1 Cu 0.5000 0.5000 0.0000 0.01496(15) Uani 1.00 2 d S . . Cu2 Cu 0.30162(3) 0.53620(3) 0.13061(3) 0.01727(14) Uani 1.00 1 d . . . Cl1 Cl 0.9235(2) 0.32420(19) 0.08138(19) 0.0955(12) Uani 0.75 1 d P . . S1 S 0.57147(6) 0.58857(6) 0.09172(6) 0.0169(2) Uani 1.00 1 d . . . S2 S 0.43655(6) 0.46530(6) 0.12531(6) 0.0156(2) Uani 1.00 1 d . . . N1 N 0.5064(2) 0.5628(2) 0.2450(2) 0.0164(6) Uani 1.00 1 d . . . C1 C 0.5059(2) 0.5416(2) 0.1667(2) 0.0148(7) Uani 1.00 1 d . . . C2 C 0.5603(2) 0.6318(2) 0.2811(2) 0.0202(8) Uani 1.00 1 d . . . C3 C 0.5296(3) 0.6373(3) 0.3714(3) 0.0284(10) Uani 1.00 1 d . . . C4 C 0.4982(3) 0.5471(3) 0.3906(2) 0.0285(10) Uani 1.00 1 d . . . C5 C 0.4536(2) 0.5210(3) 0.3101(2) 0.0219(8) Uani 1.00 1 d . . . C6 C 1.0000 0.2500 0.1250 0.133(9) Uani 1.00 4 d S . . H1 H 0.5512 0.6866 0.2514 0.024 Uiso 1.00 1 c R . . H2 H 0.6217 0.6167 0.2784 0.024 Uiso 1.00 1 c R . . H3 H 0.5769 0.6538 0.4093 0.034 Uiso 1.00 1 c R . . H4 H 0.4827 0.6794 0.3771 0.034 Uiso 1.00 1 c R . . H5 H 0.4579 0.5471 0.4383 0.034 Uiso 1.00 1 c R . . H6 H 0.5465 0.5084 0.4033 0.034 Uiso 1.00 1 c R . . H7 H 0.4536 0.4581 0.3032 0.026 Uiso 1.00 1 c R . . H8 H 0.3940 0.5421 0.3087 0.026 Uiso 1.00 1 c R . . 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 Br1 0.0151(2) 0.0205(2) 0.0193(2) 0.00190(14) -0.00176(14) -0.00510(15) Cu1 0.0124(3) 0.0158(3) 0.0167(3) 0.0007(2) 0.0008(2) 0.0009(2) Cu2 0.0173(2) 0.0166(2) 0.0179(2) -0.00086(18) -0.00034(19) -0.00068(19) Cl1 0.174(3) 0.0541(15) 0.0581(16) -0.0517(19) -0.0107(19) 0.0012(12) S1 0.0130(4) 0.0191(4) 0.0186(4) -0.0019(3) -0.0003(3) 0.0031(3) S2 0.0141(4) 0.0144(4) 0.0182(4) -0.0010(3) 0.0017(3) -0.0012(3) N1 0.0131(15) 0.0160(16) 0.0202(17) 0.0009(12) -0.0001(12) 0.0006(13) C1 0.0107(16) 0.0134(17) 0.0204(19) 0.0012(13) -0.0009(14) 0.0010(14) C2 0.0171(19) 0.0165(18) 0.027(2) -0.0016(14) -0.0011(16) -0.0034(16) C3 0.024(2) 0.034(2) 0.028(2) -0.0063(18) 0.0026(18) -0.011(2) C4 0.027(2) 0.040(2) 0.019(2) -0.009(2) 0.0014(17) -0.0039(19) C5 0.0186(19) 0.028(2) 0.019(2) -0.0061(16) 0.0020(16) -0.0001(17) C6 0.083(9) 0.083(9) 0.23(3) 0.0000 0.0000 0.0000 #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Br1 Cu2 2.4421(6) yes . . Br1 Cu2 2.4776(6) yes . 4_454 Cu1 S1 2.3071(9) yes . . Cu1 S1 2.3071(9) yes . 5_665 Cu1 S2 2.3017(9) yes . . Cu1 S2 2.3017(9) yes . 5_665 Cu2 S1 2.3428(10) yes . 6_465 Cu2 S2 2.3862(10) yes . . Cl1 C6 1.807(3) yes . . S1 C1 1.741(4) yes . . S2 C1 1.744(3) yes . . N1 C1 1.295(5) yes . . N1 C2 1.486(5) yes . . N1 C5 1.482(5) yes . . C2 C3 1.525(6) yes . . C3 C4 1.526(7) yes . . C4 C5 1.520(6) yes . . C2 H1 0.990 no . . C2 H2 0.990 no . . C3 H3 0.990 no . . C3 H4 0.990 no . . C4 H5 0.990 no . . C4 H6 0.990 no . . C5 H7 0.990 no . . C5 H8 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cu2 Br1 Cu2 118.82(2) yes . . 4_454 S1 Cu1 S1 180.00(4) yes . . 5_665 S1 Cu1 S2 78.28(3) yes . . . S1 Cu1 S2 101.72(3) yes . . 5_665 S1 Cu1 S2 101.72(3) yes 5_665 . . S1 Cu1 S2 78.28(3) yes 5_665 . 5_665 S2 Cu1 S2 180.00(4) yes . . 5_665 Br1 Cu2 Br1 112.30(2) yes . . 2_555 Br1 Cu2 S1 111.32(3) yes . . 6_465 Br1 Cu2 S2 113.11(3) yes . . . Br1 Cu2 S1 111.41(3) yes 2_555 . 6_465 Br1 Cu2 S2 104.89(3) yes 2_555 . . S1 Cu2 S2 103.31(3) yes 6_465 . . Cu1 S1 Cu2 115.63(4) yes . . 16_655 Cu1 S1 C1 84.20(13) yes . . . Cu2 S1 C1 109.03(13) yes 16_655 . . Cu1 S2 Cu2 107.63(3) yes . . . Cu1 S2 C1 84.30(13) yes . . . Cu2 S2 C1 102.62(13) yes . . . C1 N1 C2 124.5(3) yes . . . C1 N1 C5 124.2(3) yes . . . C2 N1 C5 111.3(3) yes . . . S1 C1 S2 113.2(2) yes . . . S1 C1 N1 123.6(2) yes . . . S2 C1 N1 123.1(3) yes . . . N1 C2 C3 103.4(3) yes . . . C2 C3 C4 103.8(3) yes . . . C3 C4 C5 103.1(3) yes . . . N1 C5 C4 102.7(3) yes . . . Cl1 C6 Cl1 98.57(15) yes . . 6_565 Cl1 C6 Cl1 134.58(14) yes . . 11_755 Cl1 C6 Cl1 98.57(17) yes . . 16_645 Cl1 C6 Cl1 98.57(17) yes 6_565 . 11_755 Cl1 C6 Cl1 134.58(14) yes 6_565 . 16_645 Cl1 C6 Cl1 98.57(15) yes 11_755 . 16_645 N1 C2 H1 111.1 no . . . N1 C2 H2 111.1 no . . . C3 C2 H1 111.1 no . . . C3 C2 H2 111.1 no . . . H1 C2 H2 109.1 no . . . C2 C3 H3 111.0 no . . . C2 C3 H4 111.0 no . . . C4 C3 H3 111.0 no . . . C4 C3 H4 111.0 no . . . H3 C3 H4 109.0 no . . . C3 C4 H5 111.1 no . . . C3 C4 H6 111.1 no . . . C5 C4 H5 111.1 no . . . C5 C4 H6 111.1 no . . . H5 C4 H6 109.1 no . . . N1 C5 H7 111.2 no . . . N1 C5 H8 111.2 no . . . C4 C5 H7 111.2 no . . . C4 C5 H8 111.2 no . . . H7 C5 H8 109.1 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cu(2) Br(1) Cu(2) Br(1) -131.91(2) ? . . 4_454 4_454 Cu(2) Br(1) Cu(2) S(2) 104.86(3) ? . . 4_454 4_454 Cu(2) Br(1) Cu(2) Br(1) -121.03(2) ? 4_454 . . 2_555 Cu(2) Br(1) Cu(2) S(2) -2.54(4) ? 4_454 . . . Cu(2) Br(1) Cu(2) S(1) 113.26(3) ? 4_454 . . 6_465 S(1) Cu(1) S(2) Cu(2) 101.65(4) ? . . . . S(1) Cu(1) S(2) C(1) 0.19(12) ? . . . . S(2) Cu(1) S(1) C(1) -0.19(12) ? . . . . S(2) Cu(1) S(1) Cu(2) 108.15(4) ? . . . 16_655 S(1) Cu(1) S(2) Cu(2) 78.35(4) ? . . 5_665 5_665 S(1) Cu(1) S(2) C(1) 179.81(12) ? . . 5_665 5_665 S(2) Cu(1) S(1) C(1) 179.81(12) ? 5_665 . . . S(2) Cu(1) S(1) Cu(2) -71.85(4) ? 5_665 . . 16_655 S(1) Cu(1) S(2) Cu(2) -78.35(4) ? 5_665 . . . S(1) Cu(1) S(2) C(1) -179.81(12) ? 5_665 . . . S(2) Cu(1) S(1) C(1) -179.81(12) ? . . 5_665 5_665 S(1) Cu(1) S(2) Cu(2) -101.65(4) ? 5_665 . 5_665 5_665 S(1) Cu(1) S(2) C(1) -0.19(12) ? 5_665 . 5_665 5_665 S(2) Cu(1) S(1) C(1) 0.19(12) ? 5_665 . 5_665 5_665 Br(1) Cu(2) S(1) C(1) 4.86(14) ? . . 6_465 6_465 Br(1) Cu(2) S(2) Cu(1) 45.21(4) ? . . . . Br(1) Cu(2) S(2) C(1) 133.17(14) ? . . . . Br(1) Cu(2) S(1) C(1) -121.34(14) ? 2_555 . 6_465 6_465 Br(1) Cu(2) S(2) Cu(1) 167.92(3) ? 2_555 . . . Br(1) Cu(2) S(2) C(1) -104.12(14) ? 2_555 . . . S(1) Cu(2) S(2) Cu(1) -75.27(4) ? 6_465 . . . S(1) Cu(2) S(2) C(1) 12.69(14) ? 6_465 . . . S(2) Cu(2) S(1) C(1) 126.55(14) ? . . 6_465 6_465 Cu(1) S(1) C(1) S(2) 0.26(18) ? . . . . Cu(1) S(1) C(1) N(1) -177.8(3) ? . . . . Cu(2) S(1) C(1) S(2) -114.88(18) ? 16_655 . . . Cu(2) S(1) C(1) N(1) 67.1(3) ? 16_655 . . . Cu(1) S(2) C(1) S(1) -0.26(18) ? . . . . Cu(1) S(2) C(1) N(1) 177.8(3) ? . . . . Cu(2) S(2) C(1) S(1) -107.09(18) ? . . . . Cu(2) S(2) C(1) N(1) 70.9(3) ? . . . . C(1) N(1) C(2) C(3) 173.7(3) ? . . . . C(2) N(1) C(1) S(1) 2.3(5) ? . . . . C(2) N(1) C(1) S(2) -175.5(2) ? . . . . C(1) N(1) C(5) C(4) 161.9(3) ? . . . . C(5) N(1) C(1) S(1) -177.3(3) ? . . . . C(5) N(1) C(1) S(2) 4.9(5) ? . . . . C(2) N(1) C(5) C(4) -17.8(4) ? . . . . C(5) N(1) C(2) C(3) -6.6(4) ? . . . . N(1) C(2) C(3) C(4) 28.3(4) ? . . . . C(2) C(3) C(4) C(5) -39.7(4) ? . . . . C(3) C(4) C(5) N(1) 34.9(4) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Br1 Cl1 3.529(3) ? . 5_665 Cu1 C2 3.532(4) ? . 10_644 Cl1 Br1 3.529(3) ? . 5_665 Cl1 C3 3.490(5) ? . 3_664 Cl1 C5 3.565(5) ? . 7_555 Cl1 C5 3.596(6) ? . 10_644 C2 Cu1 3.532(4) ? . 12_565 C3 Cl1 3.490(5) ? . 3_665 C5 Cl1 3.565(5) ? . 7_455 C5 Cl1 3.596(5) ? . 12_565 Br1 H3 3.355 ? . 7_455 Br1 H5 3.167 ? . 3_564 Br1 H6 3.135 ? . 7_455 Cu1 H1 3.265 ? . 10_644 Cu1 H2 2.930 ? . 10_644 Cu2 H2 3.410 ? . 7_455 Cl1 H3 2.775 ? . 3_664 Cl1 H4 3.582 ? . 3_664 Cl1 H5 3.569 ? . 3_664 Cl1 H5 3.542 ? . 7_555 Cl1 H6 3.475 ? . 7_555 Cl1 H6 3.101 ? . 10_644 Cl1 H7 2.831 ? . 7_555 Cl1 H7 2.829 ? . 10_644 S2 H3 3.350 ? . 10_644 C2 H1 3.368 ? . 11_665 C2 H4 3.396 ? . 11_665 C3 H1 3.588 ? . 11_665 C3 H4 2.874 ? . 11_665 C4 H5 3.184 ? . 5_666 C4 H6 3.481 ? . 5_666 C6 H7 3.528 ? . 4_554 C6 H7 3.528 ? . 7_555 C6 H7 3.528 ? . 10_644 C6 H7 3.528 ? . 13_655 H1 Cu1 3.265 ? . 12_565 H1 C2 3.368 ? . 11_665 H1 C3 3.588 ? . 11_665 H1 H1 2.550 ? . 11_665 H1 H4 2.953 ? . 11_665 H2 Cu1 2.930 ? . 12_565 H2 Cu2 3.410 ? . 7_555 H3 Br1 3.355 ? . 7_555 H3 Cl1 2.775 ? . 3_665 H3 S2 3.350 ? . 12_565 H3 H4 2.819 ? . 11_665 H4 Cl1 3.582 ? . 3_665 H4 C2 3.396 ? . 11_665 H4 C3 2.874 ? . 11_665 H4 H1 2.953 ? . 11_665 H4 H3 2.819 ? . 11_665 H4 H4 2.273 ? . 11_665 H5 Br1 3.167 ? . 3_565 H5 Cl1 3.569 ? . 3_665 H5 Cl1 3.542 ? . 7_455 H5 C4 3.184 ? . 5_666 H5 H5 2.793 ? . 5_666 H5 H6 2.679 ? . 5_666 H6 Br1 3.135 ? . 7_555 H6 Cl1 3.475 ? . 7_455 H6 Cl1 3.101 ? . 12_565 H6 C4 3.481 ? . 5_666 H6 H5 2.679 ? . 5_666 H6 H6 3.429 ? . 5_666 H7 Cl1 2.831 ? . 7_455 H7 Cl1 2.829 ? . 12_565 H7 C6 3.528 ? . 2_545 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================