# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_coden_Cambridge 1350 _publ_requested_journal CrystEngComm loop_ _publ_author_name 'Mark Weller' 'Williams, Edward ' _publ_contact_author_name 'Mark Weller' _publ_contact_author_address ; ; _publ_contact_author_email MTW@SOTON.AC.UK # Attachment '- DABCO-CuCl_GOOD_NEW.cif' data_2012erw042_at1 _database_code_depnum_ccdc_archive 'CCDC 890546' #TrackingRef '- DABCO-CuCl_GOOD_NEW.cif' _audit_update_record ; 2012-06-01 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H42 Cl22 Cu16 N6' _chemical_formula_weight 2139.12 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 12.8722(5) _cell_length_b 12.9237(4) _cell_length_c 29.641(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4931.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 22503 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.881 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4120 _exptl_absorpt_coefficient_mu 7.962 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3814 _exptl_absorpt_correction_T_max 0.5032 _exptl_absorpt_process_details ? _exptl_special_details ? _diffrn_special_details ? _diffrn_ambient_temperature 100 _diffrn_source_power 2.5 _diffrn_source_voltage 45.0 _diffrn_source_current 55.0 _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_source 'Rotating Anode' _diffrn_radiation_monochromator Confocal _diffrn_measurement_specimen_support Mitegen _diffrn_detector CCD _diffrn_measurement_device ; AFC12 (Right): Kappa 3 circle ; _diffrn_measurement_device_type ; Rigaku Saturn724+ (2x2 bin mode) ; _diffrn_detector_area_resol_mean 28.5714 _diffrn_measurement_method 'profile data from \w-scans' _diffrn_reflns_number 23612 _diffrn_reflns_av_R_equivalents 0.042 _diffrn_reflns_av_unetI/netI 0.057 _diffrn_reflns_theta_full 27.5 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_theta_min 3.0 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 30 _diffrn_measurement_details ; scan: Number of images: 104 Slice: -110.0000 - -6.0000 Image width: 1.0000 Exp time: 20.0000 Rotation axis: Omega Omega: 0.0000 Kappa: -15.0000 Phi: 225.0000 XTD: 44.7940 2theta: -19.6237 scan: Number of images: 98 Slice: -58.0000 - 40.0000 Image width: 1.0000 Exp time: 20.0000 Rotation axis: Omega Omega: 0.0000 Kappa: 70.0000 Phi: 0.0000 XTD: 44.7940 2theta: -19.6237 ; _diffrn_orient_matrix_UB_11 -0.025923 _diffrn_orient_matrix_UB_12 -0.069112 _diffrn_orient_matrix_UB_13 0.010170 _diffrn_orient_matrix_UB_21 -0.067349 _diffrn_orient_matrix_UB_22 0.032216 _diffrn_orient_matrix_UB_23 0.009245 _diffrn_orient_matrix_UB_31 -0.028765 _diffrn_orient_matrix_UB_32 -0.013146 _diffrn_orient_matrix_UB_33 -0.030810 _reflns_number_total 11287 _reflns_number_gt 10304 _reflns_threshold_expression >2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+135.5673P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.0(7) _refine_ls_number_reflns 11287 _refine_ls_number_parameters 558 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0659 _refine_ls_R_factor_gt 0.0592 _refine_ls_wR_factor_ref 0.1413 _refine_ls_wR_factor_gt 0.1379 _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_restrained_S_all 1.130 _refine_ls_shift/su_max 0.014 _refine_ls_shift/su_mean 0.001 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 C7 C 0.0655(10) 0.3365(9) 0.9032(4) 0.017(2) Uani 1 1 d . . . H7A H 0.0277 0.3977 0.9127 0.020 Uiso 1 1 calc R . . H7B H 0.1335 0.3374 0.9172 0.020 Uiso 1 1 calc R . . C8 C -0.1040(8) 0.2475(10) 0.9028(3) 0.014(2) Uani 1 1 d . . . H8A H -0.1402 0.2967 0.9219 0.017 Uiso 1 1 calc R . . H8B H -0.1377 0.1807 0.9058 0.017 Uiso 1 1 calc R . . C9 C 0.0544(9) 0.1473(9) 0.8950(4) 0.014(2) Uani 1 1 d . . . H9A H 0.0273 0.0847 0.9086 0.017 Uiso 1 1 calc R . . H9B H 0.1292 0.1483 0.8991 0.017 Uiso 1 1 calc R . . C10 C -0.1077(9) 0.2833(9) 0.8538(4) 0.015(2) Uani 1 1 d . . . H10A H -0.1618 0.2467 0.8376 0.018 Uiso 1 1 calc R . . H10B H -0.1219 0.3569 0.8523 0.018 Uiso 1 1 calc R . . C11 C 0.0762(9) 0.3351(9) 0.8527(4) 0.014(2) Uani 1 1 d . . . H11A H 0.1459 0.3139 0.8443 0.017 Uiso 1 1 calc R . . H11B H 0.0639 0.4038 0.8406 0.017 Uiso 1 1 calc R . . C12 C 0.0276(9) 0.1500(9) 0.8444(4) 0.015(2) Uani 1 1 d . . . H12A H 0.0872 0.1293 0.8266 0.018 Uiso 1 1 calc R . . H12B H -0.0294 0.1033 0.8380 0.018 Uiso 1 1 calc R . . C13 C 0.0134(11) 0.1566(11) 0.2210(5) 0.027(3) Uani 1 1 d . . . H13A H 0.0182 0.1522 0.1884 0.033 Uiso 1 1 calc R . . H13B H 0.0082 0.0869 0.2330 0.033 Uiso 1 1 calc R . . C14 C 0.5967(13) 0.7328(12) 0.0304(6) 0.041(4) Uani 1 1 d . . . H14A H 0.6674 0.7580 0.0327 0.049 Uiso 1 1 calc R . . H14B H 0.5786 0.6976 0.0582 0.049 Uiso 1 1 calc R . . C15 C 0.0005(11) 0.2300(11) 0.3085(4) 0.028(3) Uani 1 1 d . . . H15A H -0.0140 0.2739 0.3343 0.033 Uiso 1 1 calc R . . H15B H 0.0319 0.1664 0.3192 0.033 Uiso 1 1 calc R . . C16 C 0.1094(10) 0.2105(10) 0.2401(4) 0.022(3) Uani 1 1 d . . . H16A H 0.1568 0.1600 0.2528 0.026 Uiso 1 1 calc R . . H16B H 0.1454 0.2479 0.2164 0.026 Uiso 1 1 calc R . . C17 C 0.0179(9) 0.3720(9) 0.2545(4) 0.015(2) Uani 1 1 d . . . H17A H 0.0669 0.4150 0.2382 0.019 Uiso 1 1 calc R . . H17B H -0.0158 0.4142 0.2772 0.019 Uiso 1 1 calc R . . C18 C 0.4203(14) 0.7814(13) 0.0294(5) 0.042(4) Uani 1 1 d . . . H18A H 0.4170 0.7549 0.0599 0.051 Uiso 1 1 calc R . . H18B H 0.3702 0.8372 0.0268 0.051 Uiso 1 1 calc R . . C19 C 0.5323(12) 0.8585(12) -0.0262(7) 0.050(5) Uani 1 1 d . . . H19A H 0.4888 0.9189 -0.0307 0.060 Uiso 1 1 calc R . . H19B H 0.6038 0.8783 -0.0320 0.060 Uiso 1 1 calc R . . C20 C 0.5016(13) 0.7772(13) -0.0573(5) 0.039(4) Uani 1 1 d . . . H20A H 0.5560 0.7662 -0.0794 0.047 Uiso 1 1 calc R . . H20B H 0.4390 0.7977 -0.0731 0.047 Uiso 1 1 calc R . . C21 C -0.0636(11) 0.3279(10) 0.2217(5) 0.025(3) Uani 1 1 d . . . H21A H -0.1287 0.3650 0.2247 0.029 Uiso 1 1 calc R . . H21B H -0.0397 0.3342 0.1908 0.029 Uiso 1 1 calc R . . C22 C 0.5852(15) 0.6615(15) -0.0092(6) 0.051(5) Uiso 1 1 d . . . H22A H 0.5906 0.5903 0.0009 0.061 Uiso 1 1 calc R . . H22B H 0.6405 0.6744 -0.0307 0.061 Uiso 1 1 calc R . . C23 C -0.0987(10) 0.2068(12) 0.2830(4) 0.024(3) Uani 1 1 d . . . H23A H -0.1221 0.1372 0.2899 0.029 Uiso 1 1 calc R . . H23B H -0.1528 0.2549 0.2920 0.029 Uiso 1 1 calc R . . C24 C 0.393(2) 0.702(2) -0.0011(9) 0.080(7) Uiso 1 1 d . . . H24A H 0.3337 0.7228 -0.0189 0.096 Uiso 1 1 calc R . . H24B H 0.3742 0.6399 0.0156 0.096 Uiso 1 1 calc R . . N1 N -0.0777(8) 0.2168(7) 0.2339(3) 0.0120(19) Uani 1 1 d . . . H1 H -0.1335 0.1919 0.2186 0.014 Uiso 1 1 calc R . . N2 N 0.0730(8) 0.2846(8) 0.2762(3) 0.017(2) Uani 1 1 d . . . H2 H 0.1289 0.3091 0.2916 0.021 Uiso 1 1 calc R . . N3 N 0.0070(6) 0.2398(7) 0.9167(3) 0.0093(16) Uiso 1 1 d . . . H3 H 0.0103 0.2325 0.9472 0.011 Uiso 1 1 calc R . . N4 N -0.0026(6) 0.2597(7) 0.8336(3) 0.0094(16) Uiso 1 1 d . . . H4 H -0.0059 0.2675 0.8031 0.011 Uiso 1 1 calc R . . N5 N 0.4820(12) 0.6782(10) -0.0315(5) 0.041(4) Uani 1 1 d . . . H5 H 0.4665 0.6251 -0.0505 0.049 Uiso 1 1 calc R . . N6 N 0.5218(11) 0.8212(11) 0.0211(5) 0.041(4) Uani 1 1 d . . . H6 H 0.5350 0.8742 0.0404 0.050 Uiso 1 1 calc R . . Cl1 Cl 0.9936(2) 0.8867(2) 0.86557(9) 0.0133(5) Uani 1 1 d . . . Cl2 Cl 0.6361(2) 1.2580(2) 0.88198(8) 0.0135(5) Uani 1 1 d . . . Cl3 Cl 0.33672(19) 0.2565(2) 0.87868(8) 0.0135(5) Uani 1 1 d . . . Cl4 Cl 0.4749(2) 0.3989(2) 0.99022(9) 0.0125(5) Uani 1 1 d . . . Cl5 Cl 0.71474(19) 0.25877(19) 1.00690(8) 0.0112(4) Uani 1 1 d . . . Cl6 Cl 0.8490(2) 0.7414(2) 0.75548(9) 0.0164(5) Uani 1 1 d . . . Cl7 Cl 1.1386(2) 0.72917(19) 0.76020(8) 0.0118(5) Uani 1 1 d . . . Cl8 Cl 0.7824(3) 0.4926(2) 0.93425(9) 0.0171(6) Uani 1 1 d . . . Cl9 Cl 0.7656(2) 1.0085(2) 0.93697(9) 0.0162(6) Uani 1 1 d . . . Cl10 Cl 1.2816(2) 0.73389(19) 0.86672(8) 0.0138(5) Uani 1 1 d . . . Cl11 Cl 1.2233(3) 0.5254(2) 0.94344(9) 0.0183(6) Uani 1 1 d . . . Cl12 Cl 1.0050(2) 0.97174(19) 0.74194(8) 0.0106(5) Uani 1 1 d . . . Cl13 Cl 1.2863(2) 0.4809(2) 0.80287(8) 0.0125(5) Uani 1 1 d . . . Cl14 Cl 0.4931(2) 0.5306(2) 0.88312(9) 0.0132(5) Uani 1 1 d . . . Cl15 Cl 0.7330(2) 0.7564(2) 0.88208(9) 0.0206(6) Uani 1 1 d . . . Cl16 Cl 0.4846(2) 0.1200(2) 0.98719(9) 0.0156(5) Uani 1 1 d . . . Cl17 Cl 0.7553(2) 1.0368(2) 0.81597(8) 0.0133(5) Uani 1 1 d . . . Cl18 Cl 0.7196(2) 0.4979(2) 0.81211(9) 0.0144(5) Uani 1 1 d . . . Cl19 Cl 0.4914(2) 0.9986(2) 0.86968(10) 0.0178(6) Uani 1 1 d . . . Cl20 Cl 1.2439(2) 0.9866(2) 0.80682(9) 0.0134(5) Uani 1 1 d . . . Cl37 Cl 1.2576(2) 0.9509(2) 0.94821(9) 0.0191(6) Uani 1 1 d . . . Cl38 Cl 0.9945(2) 0.6018(2) 0.86996(9) 0.0161(5) Uani 1 1 d . . . Cu1A Cu 1.12777(14) 0.68318(12) 0.83503(6) 0.0146(4) Uani 0.859(4) 1 d P . . Cu1B Cu 1.0609(11) 0.6606(11) 0.8163(5) 0.033(3) Uiso 0.141(4) 1 d P . . Cu2A Cu 0.92182(17) 0.7521(3) 0.82407(7) 0.0454(7) Uani 0.859(4) 1 d P . . Cu2B Cu 0.9352(11) 0.8299(11) 0.8007(5) 0.035(3) Uiso 0.141(4) 1 d P . . Cu3A Cu 1.09436(13) 0.88174(13) 0.80056(6) 0.0151(4) Uani 0.859(4) 1 d P . . Cu3B Cu 1.1583(12) 0.8447(11) 0.8350(6) 0.049(5) Uani 0.141(4) 1 d P . . Cu4 Cu 1.28074(14) 0.54455(12) 0.87293(5) 0.0207(3) Uani 1 1 d . . . Cu5 Cu 0.80299(17) 0.59888(13) 0.86515(6) 0.0309(4) Uani 1 1 d . . . Cu6 Cu 0.41586(13) 0.38417(13) 0.91551(5) 0.0226(3) Uani 1 1 d . . . Cu7 Cu 0.80629(14) 0.91230(13) 0.86533(6) 0.0248(4) Uani 1 1 d . . . Cu8 Cu 0.42922(13) 1.13509(13) 0.91393(5) 0.0210(3) Uani 1 1 d . . . Cu9 Cu 1.27958(19) 0.95742(19) 0.87653(6) 0.0449(6) Uani 1 1 d . . . Cu10 Cu 0.64690(14) 1.06919(16) 0.88752(6) 0.0308(4) Uani 1 1 d . . . Cu11 Cu 0.64376(14) 0.44071(15) 0.89260(6) 0.0280(4) Uani 1 1 d . . . Cu12 Cu 1.15905(11) 0.54101(12) 0.75513(5) 0.0155(3) Uani 1 1 d . . . Cu13 Cu 0.85402(12) 0.57227(12) 0.77380(6) 0.0213(3) Uani 1 1 d . . . Cu14 Cu 0.28893(12) 0.40223(11) 0.99315(5) 0.0156(3) Uani 1 1 d . . . Cu15 Cu 0.80539(12) 0.41036(11) 1.00874(5) 0.0173(3) Uani 1 1 d . . . Cu16 Cu 0.57697(11) 0.26929(14) 0.95387(5) 0.0218(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C7 0.019(6) 0.013(5) 0.018(6) 0.008(4) -0.005(5) -0.009(5) C8 0.010(5) 0.017(5) 0.017(5) 0.009(5) 0.006(4) -0.001(5) C9 0.012(6) 0.011(5) 0.018(5) -0.006(4) -0.004(4) 0.003(4) C10 0.011(5) 0.022(6) 0.012(5) -0.003(4) 0.002(4) -0.001(4) C11 0.010(5) 0.016(5) 0.016(5) -0.001(4) 0.001(4) -0.007(4) C12 0.017(6) 0.013(5) 0.016(5) 0.004(4) 0.005(4) 0.007(5) C13 0.022(7) 0.025(7) 0.035(7) -0.017(6) 0.005(6) -0.002(6) C14 0.041(9) 0.026(8) 0.054(9) -0.006(7) -0.019(8) 0.010(7) C15 0.029(7) 0.034(8) 0.020(6) 0.018(6) -0.010(5) -0.010(6) C16 0.018(6) 0.017(6) 0.029(6) -0.002(5) -0.004(5) 0.007(5) C17 0.020(6) 0.009(5) 0.017(5) -0.006(4) -0.007(5) -0.002(5) C18 0.059(11) 0.043(10) 0.026(7) 0.000(7) 0.003(7) 0.005(8) C19 0.021(8) 0.024(8) 0.105(16) 0.040(9) -0.019(9) -0.011(6) C20 0.035(9) 0.047(10) 0.035(8) 0.008(7) 0.007(7) -0.001(7) C21 0.021(7) 0.015(6) 0.038(8) 0.012(5) -0.019(6) -0.002(5) C23 0.019(6) 0.042(8) 0.011(5) 0.001(5) 0.003(5) -0.003(6) N1 0.013(5) 0.014(5) 0.009(4) 0.002(3) -0.002(3) -0.004(4) N2 0.011(5) 0.030(6) 0.010(4) -0.005(4) -0.001(4) -0.002(4) N5 0.065(10) 0.019(6) 0.038(7) -0.009(5) -0.022(7) 0.007(6) N6 0.044(8) 0.034(7) 0.045(8) -0.031(6) -0.008(6) -0.010(6) Cl1 0.0150(12) 0.0088(11) 0.0161(12) -0.0018(10) 0.0032(10) 0.0004(10) Cl2 0.0144(12) 0.0141(12) 0.0119(10) -0.0002(10) 0.0033(9) 0.0011(11) Cl3 0.0120(11) 0.0141(12) 0.0143(11) 0.0016(11) 0.0000(9) -0.0001(11) Cl4 0.0121(12) 0.0130(12) 0.0124(11) -0.0014(10) -0.0018(10) -0.0003(10) Cl5 0.0125(11) 0.0072(10) 0.0139(10) 0.0008(10) -0.0012(9) -0.0007(10) Cl6 0.0183(13) 0.0130(12) 0.0179(11) 0.0024(11) 0.0069(10) 0.0006(11) Cl7 0.0183(13) 0.0073(11) 0.0100(10) -0.0021(9) 0.0010(9) -0.0006(10) Cl8 0.0238(16) 0.0148(12) 0.0127(12) 0.0055(10) -0.0014(11) 0.0014(11) Cl9 0.0257(16) 0.0131(12) 0.0099(12) -0.0024(10) -0.0028(10) 0.0061(11) Cl10 0.0171(12) 0.0084(11) 0.0158(11) 0.0002(10) 0.0005(10) 0.0012(10) Cl11 0.0331(17) 0.0105(12) 0.0113(11) 0.0026(9) -0.0021(11) 0.0012(12) Cl12 0.0102(11) 0.0094(11) 0.0123(11) 0.0006(9) -0.0001(9) 0.0009(9) Cl13 0.0133(12) 0.0121(12) 0.0120(11) -0.0017(9) -0.0019(10) 0.0043(10) Cl14 0.0133(12) 0.0140(12) 0.0124(11) 0.0016(10) 0.0006(10) 0.0031(10) Cl15 0.0245(14) 0.0094(11) 0.0280(14) 0.0025(12) 0.0007(11) 0.0008(12) Cl16 0.0118(13) 0.0192(13) 0.0159(12) -0.0002(11) 0.0007(10) -0.0018(11) Cl17 0.0137(13) 0.0156(12) 0.0106(11) -0.0004(10) 0.0031(10) 0.0001(10) Cl18 0.0131(13) 0.0186(12) 0.0116(11) -0.0009(10) 0.0020(10) -0.0049(11) Cl19 0.0130(13) 0.0148(13) 0.0258(14) -0.0042(11) -0.0007(11) -0.0017(10) Cl20 0.0140(13) 0.0156(12) 0.0106(11) 0.0029(10) -0.0022(9) -0.0037(10) Cl37 0.0259(16) 0.0159(13) 0.0156(12) -0.0075(11) 0.0009(11) -0.0044(12) Cl38 0.0147(13) 0.0181(13) 0.0157(13) -0.0035(11) 0.0015(10) 0.0003(11) Cu1A 0.0166(9) 0.0140(8) 0.0133(8) 0.0032(6) 0.0051(6) -0.0017(6) Cu2A 0.0300(12) 0.0734(18) 0.0328(11) -0.0313(13) 0.0036(9) -0.0154(13) Cu3A 0.0150(8) 0.0136(8) 0.0169(8) -0.0008(6) -0.0007(6) 0.0006(6) Cu3B 0.036(8) 0.024(7) 0.087(12) 0.036(8) 0.021(8) 0.013(6) Cu4 0.0300(9) 0.0190(7) 0.0132(7) -0.0033(6) 0.0012(6) -0.0008(7) Cu5 0.0557(12) 0.0171(8) 0.0200(8) -0.0026(6) -0.0069(8) 0.0020(8) Cu6 0.0241(8) 0.0239(8) 0.0198(7) -0.0059(6) -0.0001(6) -0.0053(7) Cu7 0.0317(9) 0.0189(8) 0.0239(8) 0.0049(6) 0.0014(7) 0.0018(7) Cu8 0.0197(8) 0.0239(8) 0.0195(7) 0.0049(6) -0.0010(6) 0.0040(6) Cu9 0.0549(13) 0.0676(14) 0.0122(8) 0.0045(9) 0.0004(8) 0.0316(12) Cu10 0.0181(8) 0.0475(11) 0.0269(8) 0.0028(8) -0.0067(7) -0.0056(8) Cu11 0.0225(9) 0.0344(9) 0.0271(8) -0.0043(7) -0.0038(7) 0.0094(7) Cu12 0.0100(7) 0.0191(7) 0.0174(6) 0.0040(6) 0.0004(5) 0.0013(6) Cu13 0.0172(8) 0.0156(7) 0.0311(8) 0.0068(6) 0.0070(6) 0.0023(6) Cu14 0.0199(7) 0.0101(6) 0.0168(7) -0.0007(5) -0.0003(6) -0.0007(6) Cu15 0.0186(8) 0.0095(6) 0.0240(7) -0.0026(6) 0.0003(6) -0.0011(6) Cu16 0.0136(7) 0.0377(10) 0.0141(6) 0.0014(7) -0.0003(5) 0.0001(7) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C7 C11 1.503(16) . ? C7 N3 1.514(14) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 N3 1.490(13) . ? C8 C10 1.524(14) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 N3 1.488(14) . ? C9 C12 1.539(16) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 N4 1.511(13) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 N4 1.516(14) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 N4 1.504(14) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 N1 1.458(16) . ? C13 C16 1.527(18) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 C22 1.50(2) . ? C14 N6 1.52(2) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 N2 1.512(15) . ? C15 C23 1.513(17) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 N2 1.510(15) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 N2 1.480(15) . ? C17 C21 1.539(16) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 C24 1.42(3) . ? C18 N6 1.43(2) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 C20 1.45(2) . ? C19 N6 1.49(2) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 N5 1.51(2) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 N1 1.492(15) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 N5 1.50(2) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 N1 1.486(14) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 N5 1.49(3) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? N1 H1 0.9100 . ? N2 H2 0.9100 . ? N3 H3 0.9100 . ? N4 H4 0.9100 . ? N5 H5 0.9100 . ? N6 H6 0.9100 . ? Cl1 Cu2B 2.190(14) . ? Cl1 Cu2A 2.322(4) . ? Cl1 Cu3A 2.324(3) . ? Cl1 Cu3B 2.369(15) . ? Cl1 Cu7 2.433(3) . ? Cl2 Cu16 2.268(3) 1_565 ? Cl2 Cu11 2.384(3) 1_565 ? Cl2 Cu10 2.450(3) . ? Cl3 Cu6 2.225(3) . ? Cl3 Cu8 2.230(3) 1_545 ? Cl4 Cu6 2.349(3) . ? Cl4 Cu16 2.386(3) . ? Cl4 Cu14 2.396(3) . ? Cl5 Cu15 2.281(3) . ? Cl5 Cu14 2.289(3) 4_557 ? Cl5 Cu16 2.374(3) . ? Cl6 Cu2B 2.083(15) . ? Cl6 Cu2A 2.243(3) . ? Cl6 Cu13 2.253(3) . ? Cl7 Cu1B 2.134(14) . ? Cl7 Cu1A 2.301(3) . ? Cl7 Cu3A 2.376(3) . ? Cl7 Cu12 2.450(3) . ? Cl7 Cu3B 2.69(2) . ? Cl8 Cu11 2.272(4) . ? Cl8 Cu15 2.469(3) . ? Cl8 Cu5 2.480(3) . ? Cl9 Cu10 2.258(3) . ? Cl9 Cu14 2.390(3) 4_567 ? Cl9 Cu7 2.516(3) . ? Cl10 Cu1A 2.287(3) . ? Cl10 Cu3B 2.335(14) . ? Cl10 Cu4 2.454(3) . ? Cl11 Cu4 2.231(3) . ? Cl11 Cu14 2.328(3) 1_655 ? Cl12 Cu13 2.280(3) 3_756 ? Cl12 Cu12 2.295(3) 3_756 ? Cl12 Cu3A 2.387(3) . ? Cl12 Cu2B 2.684(15) . ? Cl13 Cu4 2.235(3) . ? Cl13 Cu12 2.300(3) . ? Cl14 Cu11 2.278(3) . ? Cl14 Cu6 2.344(3) . ? Cl14 Cu4 2.756(3) 1_455 ? Cl15 Cu7 2.279(3) . ? Cl15 Cu5 2.282(3) . ? Cl16 Cu8 2.294(3) 1_545 ? Cl16 Cu15 2.344(3) 4_457 ? Cl16 Cu16 2.472(3) . ? Cl17 Cu7 2.271(3) . ? Cl17 Cu12 2.379(3) 3_756 ? Cl17 Cu10 2.573(3) . ? Cl18 Cu13 2.282(3) . ? Cl18 Cu5 2.308(3) . ? Cl18 Cu11 2.682(3) . ? Cl19 Cu10 2.263(3) . ? Cl19 Cu8 2.339(3) . ? Cl20 Cu9 2.150(3) . ? Cl20 Cu3B 2.297(14) . ? Cl20 Cu3A 2.361(3) . ? Cl37 Cu9 2.145(3) . ? Cl37 Cu15 2.285(3) 4_567 ? Cl38 Cu1B 1.959(14) . ? Cl38 Cu1A 2.263(3) . ? Cl38 Cu5 2.470(4) . ? Cl38 Cu2A 2.550(4) . ? Cu1A Cu1B 1.065(14) . ? Cu1A Cu3B 2.124(14) . ? Cu1A Cu3A 2.795(2) . ? Cu1A Cu2A 2.816(3) . ? Cu1A Cu4 2.889(2) . ? Cu1A Cu12 3.024(2) . ? Cu1B Cu2A 2.158(14) . ? Cu1B Cu12 2.697(14) . ? Cu1B Cu3B 2.75(2) . ? Cu1B Cu2B 2.76(2) . ? Cu1B Cu3A 2.928(14) . ? Cu2A Cu2B 1.232(15) . ? Cu2A Cu5 2.783(3) . ? Cu2A Cu7 2.827(3) . ? Cu2A Cu3A 2.868(3) . ? Cu2A Cu13 2.896(3) . ? Cu2B Cu3A 2.156(15) . ? Cu2B Cu7 2.748(14) . ? Cu2B Cu3B 3.05(2) . ? Cu3A Cu3B 1.396(17) . ? Cu3B Cu9 2.464(19) . ? Cu4 Cl14 2.756(3) 1_655 ? Cu4 Cu6 2.986(2) 1_655 ? Cu5 Cu13 2.807(2) . ? Cu5 Cu11 3.007(3) . ? Cu6 Cu16 2.792(2) . ? Cu6 Cu14 2.832(2) . ? Cu6 Cu4 2.986(2) 1_455 ? Cu7 Cu10 2.959(3) . ? Cu8 Cl3 2.230(3) 1_565 ? Cu8 Cl16 2.294(3) 1_565 ? Cu8 Cu16 2.833(2) 1_565 ? Cu8 Cu15 2.853(2) 4_467 ? Cu8 Cu10 3.031(2) . ? Cu11 Cl2 2.384(3) 1_545 ? Cu11 Cu16 2.991(3) . ? Cu12 Cl12 2.295(3) 3_746 ? Cu12 Cl17 2.379(3) 3_746 ? Cu13 Cl12 2.280(3) 3_746 ? Cu14 Cl5 2.289(3) 4_457 ? Cu14 Cl11 2.328(3) 1_455 ? Cu14 Cl9 2.390(3) 4_467 ? Cu15 Cl37 2.285(3) 4_467 ? Cu15 Cl16 2.344(3) 4_557 ? Cu15 Cu8 2.853(2) 4_567 ? Cu16 Cl2 2.268(3) 1_545 ? Cu16 Cu8 2.833(2) 1_545 ? 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 _geom_angle_publ_flag C11 C7 N3 107.4(9) . . ? C11 C7 H7A 110.2 . . ? N3 C7 H7A 110.2 . . ? C11 C7 H7B 110.2 . . ? N3 C7 H7B 110.2 . . ? H7A C7 H7B 108.5 . . ? N3 C8 C10 108.2(8) . . ? N3 C8 H8A 110.1 . . ? C10 C8 H8A 110.1 . . ? N3 C8 H8B 110.1 . . ? C10 C8 H8B 110.1 . . ? H8A C8 H8B 108.4 . . ? N3 C9 C12 108.1(9) . . ? N3 C9 H9A 110.1 . . ? C12 C9 H9A 110.1 . . ? N3 C9 H9B 110.1 . . ? C12 C9 H9B 110.1 . . ? H9A C9 H9B 108.4 . . ? N4 C10 C8 106.8(9) . . ? N4 C10 H10A 110.4 . . ? C8 C10 H10A 110.4 . . ? N4 C10 H10B 110.4 . . ? C8 C10 H10B 110.4 . . ? H10A C10 H10B 108.6 . . ? C7 C11 N4 108.5(9) . . ? C7 C11 H11A 110.0 . . ? N4 C11 H11A 110.0 . . ? C7 C11 H11B 110.0 . . ? N4 C11 H11B 110.0 . . ? H11A C11 H11B 108.4 . . ? N4 C12 C9 106.7(9) . . ? N4 C12 H12A 110.4 . . ? C9 C12 H12A 110.4 . . ? N4 C12 H12B 110.4 . . ? C9 C12 H12B 110.4 . . ? H12A C12 H12B 108.6 . . ? N1 C13 C16 108.1(10) . . ? N1 C13 H13A 110.1 . . ? C16 C13 H13A 110.1 . . ? N1 C13 H13B 110.1 . . ? C16 C13 H13B 110.1 . . ? H13A C13 H13B 108.4 . . ? C22 C14 N6 104.9(12) . . ? C22 C14 H14A 110.8 . . ? N6 C14 H14A 110.8 . . ? C22 C14 H14B 110.8 . . ? N6 C14 H14B 110.8 . . ? H14A C14 H14B 108.8 . . ? N2 C15 C23 107.4(9) . . ? N2 C15 H15A 110.2 . . ? C23 C15 H15A 110.2 . . ? N2 C15 H15B 110.2 . . ? C23 C15 H15B 110.2 . . ? H15A C15 H15B 108.5 . . ? N2 C16 C13 107.5(10) . . ? N2 C16 H16A 110.2 . . ? C13 C16 H16A 110.2 . . ? N2 C16 H16B 110.2 . . ? C13 C16 H16B 110.2 . . ? H16A C16 H16B 108.5 . . ? N2 C17 C21 108.6(9) . . ? N2 C17 H17A 110.0 . . ? C21 C17 H17A 110.0 . . ? N2 C17 H17B 110.0 . . ? C21 C17 H17B 110.0 . . ? H17A C17 H17B 108.4 . . ? C24 C18 N6 112.2(16) . . ? C24 C18 H18A 109.2 . . ? N6 C18 H18A 109.2 . . ? C24 C18 H18B 109.2 . . ? N6 C18 H18B 109.2 . . ? H18A C18 H18B 107.9 . . ? C20 C19 N6 109.7(12) . . ? C20 C19 H19A 109.7 . . ? N6 C19 H19A 109.7 . . ? C20 C19 H19B 109.7 . . ? N6 C19 H19B 109.7 . . ? H19A C19 H19B 108.2 . . ? C19 C20 N5 109.7(12) . . ? C19 C20 H20A 109.7 . . ? N5 C20 H20A 109.7 . . ? C19 C20 H20B 109.7 . . ? N5 C20 H20B 109.7 . . ? H20A C20 H20B 108.2 . . ? N1 C21 C17 106.6(9) . . ? N1 C21 H21A 110.4 . . ? C17 C21 H21A 110.4 . . ? N1 C21 H21B 110.4 . . ? C17 C21 H21B 110.4 . . ? H21A C21 H21B 108.6 . . ? C14 C22 N5 110.2(15) . . ? C14 C22 H22A 109.6 . . ? N5 C22 H22A 109.6 . . ? C14 C22 H22B 109.6 . . ? N5 C22 H22B 109.6 . . ? H22A C22 H22B 108.1 . . ? N1 C23 C15 108.4(10) . . ? N1 C23 H23A 110.0 . . ? C15 C23 H23A 110.0 . . ? N1 C23 H23B 110.0 . . ? C15 C23 H23B 110.0 . . ? H23A C23 H23B 108.4 . . ? C18 C24 N5 110.2(19) . . ? C18 C24 H24A 109.6 . . ? N5 C24 H24A 109.6 . . ? C18 C24 H24B 109.6 . . ? N5 C24 H24B 109.6 . . ? H24A C24 H24B 108.1 . . ? C13 N1 C23 110.9(10) . . ? C13 N1 C21 110.6(10) . . ? C23 N1 C21 110.1(10) . . ? C13 N1 H1 108.4 . . ? C23 N1 H1 108.4 . . ? C21 N1 H1 108.4 . . ? C17 N2 C15 109.5(10) . . ? C17 N2 C16 109.0(9) . . ? C15 N2 C16 110.1(10) . . ? C17 N2 H2 109.4 . . ? C15 N2 H2 109.4 . . ? C16 N2 H2 109.4 . . ? C9 N3 C8 109.2(9) . . ? C9 N3 C7 110.2(8) . . ? C8 N3 C7 110.4(9) . . ? C9 N3 H3 109.0 . . ? C8 N3 H3 109.0 . . ? C7 N3 H3 109.0 . . ? C12 N4 C10 109.7(8) . . ? C12 N4 C11 110.7(9) . . ? C10 N4 C11 108.8(8) . . ? C12 N4 H4 109.2 . . ? C10 N4 H4 109.2 . . ? C11 N4 H4 109.2 . . ? C24 N5 C22 116.3(15) . . ? C24 N5 C20 105.2(15) . . ? C22 N5 C20 101.4(14) . . ? C24 N5 H5 111.1 . . ? C22 N5 H5 111.1 . . ? C20 N5 H5 111.1 . . ? C18 N6 C19 111.3(12) . . ? C18 N6 C14 106.2(13) . . ? C19 N6 C14 111.0(13) . . ? C18 N6 H6 109.4 . . ? C19 N6 H6 109.4 . . ? C14 N6 H6 109.5 . . ? Cu2B Cl1 Cu2A 31.5(4) . . ? Cu2B Cl1 Cu3A 57.0(4) . . ? Cu2A Cl1 Cu3A 76.24(11) . . ? Cu2B Cl1 Cu3B 84.0(6) . . ? Cu2A Cl1 Cu3B 89.0(5) . . ? Cu3A Cl1 Cu3B 34.6(4) . . ? Cu2B Cl1 Cu7 72.7(4) . . ? Cu2A Cl1 Cu7 72.92(11) . . ? Cu3A Cl1 Cu7 123.67(13) . . ? Cu3B Cl1 Cu7 156.5(5) . . ? Cu16 Cl2 Cu11 79.98(10) 1_565 1_565 ? Cu16 Cl2 Cu10 91.15(11) 1_565 . ? Cu11 Cl2 Cu10 167.26(13) 1_565 . ? Cu6 Cl3 Cu8 92.72(11) . 1_545 ? Cu6 Cl4 Cu16 72.28(9) . . ? Cu6 Cl4 Cu14 73.29(9) . . ? Cu16 Cl4 Cu14 125.41(12) . . ? Cu15 Cl5 Cu14 124.56(12) . 4_557 ? Cu15 Cl5 Cu16 110.42(12) . . ? Cu14 Cl5 Cu16 111.30(11) 4_557 . ? Cu2B Cl6 Cu2A 32.8(4) . . ? Cu2B Cl6 Cu13 111.3(4) . . ? Cu2A Cl6 Cu13 80.20(13) . . ? Cu1B Cl7 Cu1A 27.5(4) . . ? Cu1B Cl7 Cu3A 80.8(4) . . ? Cu1A Cl7 Cu3A 73.41(9) . . ? Cu1B Cl7 Cu12 71.7(4) . . ? Cu1A Cl7 Cu12 79.00(9) . . ? Cu3A Cl7 Cu12 151.68(12) . . ? Cu1B Cl7 Cu3B 68.4(5) . . ? Cu1A Cl7 Cu3B 49.7(3) . . ? Cu3A Cl7 Cu3B 31.3(3) . . ? Cu12 Cl7 Cu3B 126.3(3) . . ? Cu11 Cl8 Cu15 116.93(13) . . ? Cu11 Cl8 Cu5 78.37(11) . . ? Cu15 Cl8 Cu5 164.69(15) . . ? Cu10 Cl9 Cu14 118.66(13) . 4_567 ? Cu10 Cl9 Cu7 76.39(10) . . ? Cu14 Cl9 Cu7 160.73(16) 4_567 . ? Cu1A Cl10 Cu3B 54.7(4) . . ? Cu1A Cl10 Cu4 75.01(10) . . ? Cu3B Cl10 Cu4 129.7(4) . . ? Cu4 Cl11 Cu14 123.28(15) . 1_655 ? Cu13 Cl12 Cu12 121.18(12) 3_756 3_756 ? Cu13 Cl12 Cu3A 92.46(11) 3_756 . ? Cu12 Cl12 Cu3A 127.31(12) 3_756 . ? Cu13 Cl12 Cu2B 142.0(3) 3_756 . ? Cu12 Cl12 Cu2B 86.2(3) 3_756 . ? Cu3A Cl12 Cu2B 49.9(3) . . ? Cu4 Cl13 Cu12 115.11(12) . . ? Cu11 Cl14 Cu6 84.18(11) . . ? Cu11 Cl14 Cu4 153.01(14) . 1_455 ? Cu6 Cl14 Cu4 71.15(9) . 1_455 ? Cu7 Cl15 Cu5 125.24(14) . . ? Cu8 Cl16 Cu15 75.92(10) 1_545 4_457 ? Cu8 Cl16 Cu16 72.85(10) 1_545 . ? Cu15 Cl16 Cu16 128.67(13) 4_457 . ? Cu7 Cl17 Cu12 116.94(13) . 3_756 ? Cu7 Cl17 Cu10 75.00(10) . . ? Cu12 Cl17 Cu10 167.88(14) 3_756 . ? Cu13 Cl18 Cu5 75.41(11) . . ? Cu13 Cl18 Cu11 146.61(13) . . ? Cu5 Cl18 Cu11 73.69(9) . . ? Cu10 Cl19 Cu8 82.39(11) . . ? Cu9 Cl20 Cu3B 67.2(5) . . ? Cu9 Cl20 Cu3A 98.57(13) . . ? Cu3B Cl20 Cu3A 34.9(5) . . ? Cu9 Cl37 Cu15 119.12(16) . 4_567 ? Cu1B Cl38 Cu1A 28.0(4) . . ? Cu1B Cl38 Cu5 113.2(4) . . ? Cu1A Cl38 Cu5 137.50(15) . . ? Cu1B Cl38 Cu2A 55.3(4) . . ? Cu1A Cl38 Cu2A 71.33(10) . . ? Cu5 Cl38 Cu2A 67.32(10) . . ? Cu1B Cu1A Cu3B 114.8(9) . . ? Cu1B Cu1A Cl38 59.9(7) . . ? Cu3B Cu1A Cl38 126.7(4) . . ? Cu1B Cu1A Cl10 172.8(7) . . ? Cu3B Cu1A Cl10 63.8(5) . . ? Cl38 Cu1A Cl10 126.97(12) . . ? Cu1B Cu1A Cl7 67.5(7) . . ? Cu3B Cu1A Cl7 74.6(5) . . ? Cl38 Cu1A Cl7 127.39(13) . . ? Cl10 Cu1A Cl7 105.63(11) . . ? Cu1B Cu1A Cu3A 86.4(8) . . ? Cu3B Cu1A Cu3A 29.1(5) . . ? Cl38 Cu1A Cu3A 118.52(11) . . ? Cl10 Cu1A Cu3A 91.16(9) . . ? Cl7 Cu1A Cu3A 54.53(8) . . ? Cu1B Cu1A Cu2A 42.7(8) . . ? Cu3B Cu1A Cu2A 82.1(4) . . ? Cl38 Cu1A Cu2A 59.09(10) . . ? Cl10 Cu1A Cu2A 140.51(11) . . ? Cl7 Cu1A Cu2A 82.19(10) . . ? Cu3A Cu1A Cu2A 61.47(8) . . ? Cu1B Cu1A Cu4 125.7(8) . . ? Cu3B Cu1A Cu4 118.9(5) . . ? Cl38 Cu1A Cu4 92.89(10) . . ? Cl10 Cu1A Cu4 55.12(8) . . ? Cl7 Cu1A Cu4 119.59(10) . . ? Cu3A Cu1A Cu4 144.70(8) . . ? Cu2A Cu1A Cu4 151.98(9) . . ? Cu1B Cu1A Cu12 62.2(8) . . ? Cu3B Cu1A Cu12 124.9(5) . . ? Cl38 Cu1A Cu12 100.18(9) . . ? Cl10 Cu1A Cu12 112.36(9) . . ? Cl7 Cu1A Cu12 52.69(7) . . ? Cu3A Cu1A Cu12 106.97(7) . . ? Cu2A Cu1A Cu12 103.14(7) . . ? Cu4 Cu1A Cu12 80.62(6) . . ? Cu1A Cu1B Cl38 92.1(8) . . ? Cu1A Cu1B Cl7 85.0(8) . . ? Cl38 Cu1B Cl7 176.9(8) . . ? Cu1A Cu1B Cu2A 117.7(10) . . ? Cl38 Cu1B Cu2A 76.4(5) . . ? Cl7 Cu1B Cu2A 104.1(6) . . ? Cu1A Cu1B Cu12 97.4(9) . . ? Cl38 Cu1B Cu12 121.9(6) . . ? Cl7 Cu1B Cu12 59.6(3) . . ? Cu2A Cu1B Cu12 140.7(6) . . ? Cu1A Cu1B Cu3B 44.6(7) . . ? Cl38 Cu1B Cu3B 111.8(7) . . ? Cl7 Cu1B Cu3B 65.4(5) . . ? Cu2A Cu1B Cu3B 83.2(5) . . ? Cu12 Cu1B Cu3B 114.7(6) . . ? Cu1A Cu1B Cu2B 110.1(10) . . ? Cl38 Cu1B Cu2B 100.8(6) . . ? Cl7 Cu1B Cu2B 79.4(5) . . ? Cu2A Cu1B Cu2B 25.4(3) . . ? Cu12 Cu1B Cu2B 128.1(6) . . ? Cu3B Cu1B Cu2B 67.3(5) . . ? Cu1A Cu1B Cu3A 72.3(7) . . ? Cl38 Cu1B Cu3A 124.9(6) . . ? Cl7 Cu1B Cu3A 53.2(3) . . ? Cu2A Cu1B Cu3A 66.7(4) . . ? Cu12 Cu1B Cu3A 112.5(5) . . ? Cu3B Cu1B Cu3A 28.3(4) . . ? Cu2B Cu1B Cu3A 44.4(4) . . ? Cu2B Cu2A Cu1B 105.8(8) . . ? Cu2B Cu2A Cl6 66.4(7) . . ? Cu1B Cu2A Cl6 102.5(4) . . ? Cu2B Cu2A Cl1 68.3(7) . . ? Cu1B Cu2A Cl1 97.9(4) . . ? Cl6 Cu2A Cl1 133.87(19) . . ? Cu2B Cu2A Cl38 150.4(7) . . ? Cu1B Cu2A Cl38 48.3(4) . . ? Cl6 Cu2A Cl38 126.13(16) . . ? Cl1 Cu2A Cl38 98.17(12) . . ? Cu2B Cu2A Cu5 154.5(7) . . ? Cu1B Cu2A Cu5 96.5(4) . . ? Cl6 Cu2A Cu5 97.05(11) . . ? Cl1 Cu2A Cu5 121.32(11) . . ? Cl38 Cu2A Cu5 54.97(10) . . ? Cu2B Cu2A Cu1A 101.1(7) . . ? Cu1B Cu2A Cu1A 19.6(4) . . ? Cl6 Cu2A Cu1A 118.58(11) . . ? Cl1 Cu2A Cu1A 78.55(10) . . ? Cl38 Cu2A Cu1A 49.58(9) . . ? Cu5 Cu2A Cu1A 103.99(12) . . ? Cu2B Cu2A Cu7 73.7(7) . . ? Cu1B Cu2A Cu7 152.1(4) . . ? Cl6 Cu2A Cu7 102.58(13) . . ? Cl1 Cu2A Cu7 55.36(10) . . ? Cl38 Cu2A Cu7 121.35(11) . . ? Cu5 Cu2A Cu7 92.45(8) . . ? Cu1A Cu2A Cu7 132.62(9) . . ? Cu2B Cu2A Cu3A 43.9(7) . . ? Cu1B Cu2A Cu3A 69.6(4) . . ? Cl6 Cu2A Cu3A 98.02(12) . . ? Cl1 Cu2A Cu3A 51.92(9) . . ? Cl38 Cu2A Cu3A 106.89(11) . . ? Cu5 Cu2A Cu3A 161.38(12) . . ? Cu1A Cu2A Cu3A 58.92(6) . . ? Cu7 Cu2A Cu3A 94.87(10) . . ? Cu2B Cu2A Cu13 114.1(7) . . ? Cu1B Cu2A Cu13 75.8(4) . . ? Cl6 Cu2A Cu13 50.05(9) . . ? Cl1 Cu2A Cu13 173.61(14) . . ? Cl38 Cu2A Cu13 76.90(11) . . ? Cu5 Cu2A Cu13 59.21(7) . . ? Cu1A Cu2A Cu13 95.11(10) . . ? Cu7 Cu2A Cu13 130.68(9) . . ? Cu3A Cu2A Cu13 125.26(8) . . ? Cu2A Cu2B Cl6 80.7(7) . . ? Cu2A Cu2B Cu3A 112.8(9) . . ? Cl6 Cu2B Cu3A 132.5(7) . . ? Cu2A Cu2B Cl1 80.1(7) . . ? Cl6 Cu2B Cl1 158.7(8) . . ? Cu3A Cu2B Cl1 64.7(4) . . ? Cu2A Cu2B Cl12 165.5(10) . . ? Cl6 Cu2B Cl12 97.8(5) . . ? Cu3A Cu2B Cl12 57.9(3) . . ? Cl1 Cu2B Cl12 103.1(5) . . ? Cu2A Cu2B Cu7 80.8(7) . . ? Cl6 Cu2B Cu7 109.9(6) . . ? Cu3A Cu2B Cu7 117.1(6) . . ? Cl1 Cu2B Cu7 57.7(3) . . ? Cl12 Cu2B Cu7 113.0(5) . . ? Cu2A Cu2B Cu1B 48.8(6) . . ? Cl6 Cu2B Cu1B 89.1(6) . . ? Cu3A Cu2B Cu1B 71.9(5) . . ? Cl1 Cu2B Cu1B 85.3(5) . . ? Cl12 Cu2B Cu1B 117.0(6) . . ? Cu7 Cu2B Cu1B 123.0(6) . . ? Cu2A Cu2B Cu3B 89.7(8) . . ? Cl6 Cu2B Cu3B 138.6(7) . . ? Cu3A Cu2B Cu3B 24.1(3) . . ? Cl1 Cu2B Cu3B 50.5(5) . . ? Cl12 Cu2B Cu3B 81.9(5) . . ? Cu7 Cu2B Cu3B 108.2(6) . . ? Cu1B Cu2B Cu3B 56.1(5) . . ? Cu3B Cu3A Cu2B 116.9(7) . . ? Cu3B Cu3A Cl1 74.5(6) . . ? Cu2B Cu3A Cl1 58.4(4) . . ? Cu3B Cu3A Cl20 70.0(6) . . ? Cu2B Cu3A Cl20 162.3(4) . . ? Cl1 Cu3A Cl20 111.97(11) . . ? Cu3B Cu3A Cl7 86.7(7) . . ? Cu2B Cu3A Cl7 88.4(4) . . ? Cl1 Cu3A Cl7 125.04(11) . . ? Cl20 Cu3A Cl7 108.70(11) . . ? Cu3B Cu3A Cl12 169.7(6) . . ? Cu2B Cu3A Cl12 72.2(4) . . ? Cl1 Cu3A Cl12 108.73(11) . . ? Cl20 Cu3A Cl12 99.81(11) . . ? Cl7 Cu3A Cl12 98.83(10) . . ? Cu3B Cu3A Cu1A 47.7(7) . . ? Cu2B Cu3A Cu1A 82.0(4) . . ? Cl1 Cu3A Cu1A 78.93(9) . . ? Cl20 Cu3A Cu1A 111.89(10) . . ? Cl7 Cu3A Cu1A 52.06(7) . . ? Cl12 Cu3A Cu1A 141.97(10) . . ? Cu3B Cu3A Cu2A 94.5(6) . . ? Cu2B Cu3A Cu2A 23.3(4) . . ? Cl1 Cu3A Cu2A 51.84(8) . . ? Cl20 Cu3A Cu2A 161.34(10) . . ? Cl7 Cu3A Cu2A 79.82(10) . . ? Cl12 Cu3A Cu2A 95.06(10) . . ? Cu1A Cu3A Cu2A 59.61(8) . . ? Cu3B Cu3A Cu1B 68.6(7) . . ? Cu2B Cu3A Cu1B 63.7(5) . . ? Cl1 Cu3A Cu1B 79.2(3) . . ? Cl20 Cu3A Cu1B 131.9(3) . . ? Cl7 Cu3A Cu1B 46.0(3) . . ? Cl12 Cu3A Cu1B 121.4(3) . . ? Cu1A Cu3A Cu1B 21.3(3) . . ? Cu2A Cu3A Cu1B 43.7(3) . . ? Cu3A Cu3B Cu1A 103.2(10) . . ? Cu3A Cu3B Cl20 75.1(5) . . ? Cu1A Cu3B Cl20 150.9(8) . . ? Cu3A Cu3B Cl10 154.9(12) . . ? Cu1A Cu3B Cl10 61.5(3) . . ? Cl20 Cu3B Cl10 108.1(6) . . ? Cu3A Cu3B Cl1 70.9(6) . . ? Cu1A Cu3B Cl1 93.4(5) . . ? Cl20 Cu3B Cl1 112.7(6) . . ? Cl10 Cu3B Cl1 126.5(7) . . ? Cu3A Cu3B Cu9 122.4(8) . . ? Cu1A Cu3B Cu9 134.3(7) . . ? Cl20 Cu3B Cu9 53.6(4) . . ? Cl10 Cu3B Cu9 74.4(5) . . ? Cl1 Cu3B Cu9 103.9(7) . . ? Cu3A Cu3B Cl7 62.0(7) . . ? Cu1A Cu3B Cl7 55.7(5) . . ? Cl20 Cu3B Cl7 100.9(6) . . ? Cl10 Cu3B Cl7 93.2(5) . . ? Cl1 Cu3B Cl7 111.0(7) . . ? Cu9 Cu3B Cl7 143.2(6) . . ? Cu3A Cu3B Cu1B 83.1(9) . . ? Cu1A Cu3B Cu1B 20.6(4) . . ? Cl20 Cu3B Cu1B 146.9(9) . . ? Cl10 Cu3B Cu1B 82.0(5) . . ? Cl1 Cu3B Cu1B 82.3(5) . . ? Cu9 Cu3B Cu1B 154.4(7) . . ? Cl7 Cu3B Cu1B 46.2(4) . . ? Cu3A Cu3B Cu2B 39.0(5) . . ? Cu1A Cu3B Cu2B 76.4(6) . . ? Cl20 Cu3B Cu2B 112.3(6) . . ? Cl10 Cu3B Cu2B 137.3(6) . . ? Cl1 Cu3B Cu2B 45.5(4) . . ? Cu9 Cu3B Cu2B 143.0(6) . . ? Cl7 Cu3B Cu2B 66.5(5) . . ? Cu1B Cu3B Cu2B 56.6(5) . . ? Cl11 Cu4 Cl13 147.18(13) . . ? Cl11 Cu4 Cl10 100.50(11) . . ? Cl13 Cu4 Cl10 107.30(11) . . ? Cl11 Cu4 Cl14 102.63(11) . 1_655 ? Cl13 Cu4 Cl14 92.63(11) . 1_655 ? Cl10 Cu4 Cl14 93.95(10) . 1_655 ? Cl11 Cu4 Cu1A 101.97(10) . . ? Cl13 Cu4 Cu1A 83.62(9) . . ? Cl10 Cu4 Cu1A 49.88(8) . . ? Cl14 Cu4 Cu1A 139.37(9) 1_655 . ? Cl11 Cu4 Cu6 73.73(9) . 1_655 ? Cl13 Cu4 Cu6 96.80(9) . 1_655 ? Cl10 Cu4 Cu6 136.17(10) . 1_655 ? Cl14 Cu4 Cu6 47.98(7) 1_655 1_655 ? Cu1A Cu4 Cu6 172.65(8) . 1_655 ? Cl15 Cu5 Cl18 118.09(13) . . ? Cl15 Cu5 Cl38 111.59(12) . . ? Cl18 Cu5 Cl38 120.79(12) . . ? Cl15 Cu5 Cl8 105.67(12) . . ? Cl18 Cu5 Cl8 101.53(12) . . ? Cl38 Cu5 Cl8 93.85(12) . . ? Cl15 Cu5 Cu2A 71.24(10) . . ? Cl18 Cu5 Cu2A 111.10(10) . . ? Cl38 Cu5 Cu2A 57.71(10) . . ? Cl8 Cu5 Cu2A 144.49(11) . . ? Cl15 Cu5 Cu13 114.45(10) . . ? Cl18 Cu5 Cu13 51.87(8) . . ? Cl38 Cu5 Cu13 79.86(9) . . ? Cl8 Cu5 Cu13 138.91(10) . . ? Cu2A Cu5 Cu13 62.39(7) . . ? Cl15 Cu5 Cu11 106.13(11) . . ? Cl18 Cu5 Cu11 58.86(9) . . ? Cl38 Cu5 Cu11 132.46(10) . . ? Cl8 Cu5 Cu11 47.74(9) . . ? Cu2A Cu5 Cu11 167.64(9) . . ? Cu13 Cu5 Cu11 109.70(7) . . ? Cl3 Cu6 Cl14 126.29(12) . . ? Cl3 Cu6 Cl4 132.12(12) . . ? Cl14 Cu6 Cl4 100.58(11) . . ? Cl3 Cu6 Cu16 98.38(10) . . ? Cl14 Cu6 Cu16 106.33(10) . . ? Cl4 Cu6 Cu16 54.47(8) . . ? Cl3 Cu6 Cu14 101.29(9) . . ? Cl14 Cu6 Cu14 120.73(9) . . ? Cl4 Cu6 Cu14 54.12(8) . . ? Cu16 Cu6 Cu14 98.13(7) . . ? Cl3 Cu6 Cu4 92.32(9) . 1_455 ? Cl14 Cu6 Cu4 60.87(8) . 1_455 ? Cl4 Cu6 Cu4 122.06(9) . 1_455 ? Cu16 Cu6 Cu4 166.87(8) . 1_455 ? Cu14 Cu6 Cu4 87.14(6) . 1_455 ? Cl17 Cu7 Cl15 130.30(13) . . ? Cl17 Cu7 Cl1 112.61(12) . . ? Cl15 Cu7 Cl1 106.81(11) . . ? Cl17 Cu7 Cl9 97.68(11) . . ? Cl15 Cu7 Cl9 99.58(12) . . ? Cl1 Cu7 Cl9 105.72(12) . . ? Cl17 Cu7 Cu2B 90.0(3) . . ? Cl15 Cu7 Cu2B 93.4(3) . . ? Cl1 Cu7 Cu2B 49.5(3) . . ? Cl9 Cu7 Cu2B 154.9(3) . . ? Cl17 Cu7 Cu2A 113.07(11) . . ? Cl15 Cu7 Cu2A 70.42(10) . . ? Cl1 Cu7 Cu2A 51.72(8) . . ? Cl9 Cu7 Cu2A 146.77(11) . . ? Cu2B Cu7 Cu2A 25.5(3) . . ? Cl17 Cu7 Cu10 57.15(8) . . ? Cl15 Cu7 Cu10 105.67(10) . . ? Cl1 Cu7 Cu10 141.23(10) . . ? Cl9 Cu7 Cu10 47.89(8) . . ? Cu2B Cu7 Cu10 147.0(3) . . ? Cu2A Cu7 Cu10 164.32(9) . . ? Cl3 Cu8 Cl16 132.01(12) 1_565 1_565 ? Cl3 Cu8 Cl19 116.77(12) 1_565 . ? Cl16 Cu8 Cl19 111.14(12) 1_565 . ? Cl3 Cu8 Cu16 97.09(10) 1_565 1_565 ? Cl16 Cu8 Cu16 56.47(8) 1_565 1_565 ? Cl19 Cu8 Cu16 117.80(10) . 1_565 ? Cl3 Cu8 Cu15 102.89(9) 1_565 4_467 ? Cl16 Cu8 Cu15 52.83(8) 1_565 4_467 ? Cl19 Cu8 Cu15 119.10(10) . 4_467 ? Cu16 Cu8 Cu15 99.52(7) 1_565 4_467 ? Cl3 Cu8 Cu10 124.77(10) 1_565 . ? Cl16 Cu8 Cu10 86.17(9) 1_565 . ? Cl19 Cu8 Cu10 47.72(8) . . ? Cu16 Cu8 Cu10 70.09(6) 1_565 . ? Cu15 Cu8 Cu10 131.77(7) 4_467 . ? Cl37 Cu9 Cl20 158.53(16) . . ? Cl37 Cu9 Cu3B 112.8(4) . . ? Cl20 Cu9 Cu3B 59.2(3) . . ? Cl9 Cu10 Cl19 127.61(14) . . ? Cl9 Cu10 Cl2 115.34(12) . . ? Cl19 Cu10 Cl2 109.62(12) . . ? Cl9 Cu10 Cl17 96.39(12) . . ? Cl19 Cu10 Cl17 102.81(12) . . ? Cl2 Cu10 Cl17 97.91(11) . . ? Cl9 Cu10 Cu7 55.73(9) . . ? Cl19 Cu10 Cu7 106.59(11) . . ? Cl2 Cu10 Cu7 134.99(10) . . ? Cl17 Cu10 Cu7 47.86(8) . . ? Cl9 Cu10 Cu8 123.74(11) . . ? Cl19 Cu10 Cu8 49.89(9) . . ? Cl2 Cu10 Cu8 71.65(8) . . ? Cl17 Cu10 Cu8 139.46(9) . . ? Cu7 Cu10 Cu8 152.99(9) . . ? Cl8 Cu11 Cl14 125.82(13) . . ? Cl8 Cu11 Cl2 113.37(12) . 1_545 ? Cl14 Cu11 Cl2 116.99(12) . 1_545 ? Cl8 Cu11 Cl18 96.66(12) . . ? Cl14 Cu11 Cl18 93.43(11) . . ? Cl2 Cu11 Cl18 99.81(10) 1_545 . ? Cl8 Cu11 Cu16 96.58(9) . . ? Cl14 Cu11 Cu16 102.00(10) . . ? Cl2 Cu11 Cu16 48.30(7) 1_545 . ? Cl18 Cu11 Cu16 148.10(10) . . ? Cl8 Cu11 Cu5 53.89(9) . . ? Cl14 Cu11 Cu5 101.55(10) . . ? Cl2 Cu11 Cu5 131.73(10) 1_545 . ? Cl18 Cu11 Cu5 47.45(7) . . ? Cu16 Cu11 Cu5 149.74(8) . . ? Cl12 Cu12 Cl13 120.01(11) 3_746 . ? Cl12 Cu12 Cl17 116.79(11) 3_746 3_746 ? Cl13 Cu12 Cl17 101.96(11) . 3_746 ? Cl12 Cu12 Cl7 106.62(11) 3_746 . ? Cl13 Cu12 Cl7 111.97(11) . . ? Cl17 Cu12 Cl7 97.29(10) 3_746 . ? Cl12 Cu12 Cu1B 76.5(3) 3_746 . ? Cl13 Cu12 Cu1B 96.5(3) . . ? Cl17 Cu12 Cu1B 145.7(3) 3_746 . ? Cl7 Cu12 Cu1B 48.7(3) . . ? Cl12 Cu12 Cu1A 94.87(8) 3_746 . ? Cl13 Cu12 Cu1A 79.54(8) . . ? Cl17 Cu12 Cu1A 140.30(9) 3_746 . ? Cl7 Cu12 Cu1A 48.31(7) . . ? Cu1B Cu12 Cu1A 20.4(3) . . ? Cl6 Cu13 Cl12 121.74(11) . 3_746 ? Cl6 Cu13 Cl18 120.47(12) . . ? Cl12 Cu13 Cl18 117.72(11) 3_746 . ? Cl6 Cu13 Cu5 96.14(9) . . ? Cl12 Cu13 Cu5 116.96(10) 3_746 . ? Cl18 Cu13 Cu5 52.72(8) . . ? Cl6 Cu13 Cu2A 49.75(10) . . ? Cl12 Cu13 Cu2A 108.83(10) 3_746 . ? Cl18 Cu13 Cu2A 108.11(10) . . ? Cu5 Cu13 Cu2A 58.39(7) . . ? Cl5 Cu14 Cl11 118.03(12) 4_457 1_455 ? Cl5 Cu14 Cl9 112.77(11) 4_457 4_467 ? Cl11 Cu14 Cl9 99.95(11) 1_455 4_467 ? Cl5 Cu14 Cl4 113.60(11) 4_457 . ? Cl11 Cu14 Cl4 110.60(12) 1_455 . ? Cl9 Cu14 Cl4 99.54(11) 4_467 . ? Cl5 Cu14 Cu6 99.51(8) 4_457 . ? Cl11 Cu14 Cu6 75.60(9) 1_455 . ? Cl9 Cu14 Cu6 144.74(10) 4_467 . ? Cl4 Cu14 Cu6 52.60(8) . . ? Cl5 Cu15 Cl37 123.35(12) . 4_467 ? Cl5 Cu15 Cl16 111.15(11) . 4_557 ? Cl37 Cu15 Cl16 111.58(12) 4_467 4_557 ? Cl5 Cu15 Cl8 106.70(11) . . ? Cl37 Cu15 Cl8 97.42(11) 4_467 . ? Cl16 Cu15 Cl8 103.65(12) 4_557 . ? Cl5 Cu15 Cu8 97.37(9) . 4_567 ? Cl37 Cu15 Cu8 82.15(9) 4_467 4_567 ? Cl16 Cu15 Cu8 51.25(8) 4_557 4_567 ? Cl8 Cu15 Cu8 150.95(10) . 4_567 ? Cl2 Cu16 Cl5 111.58(11) 1_545 . ? Cl2 Cu16 Cl4 130.88(12) 1_545 . ? Cl5 Cu16 Cl4 98.78(10) . . ? Cl2 Cu16 Cl16 119.13(12) 1_545 . ? Cl5 Cu16 Cl16 92.86(10) . . ? Cl4 Cu16 Cl16 95.88(10) . . ? Cl2 Cu16 Cu6 84.32(9) 1_545 . ? Cl5 Cu16 Cu6 148.75(10) . . ? Cl4 Cu16 Cu6 53.25(8) . . ? Cl16 Cu16 Cu6 102.74(9) . . ? Cl2 Cu16 Cu8 78.07(9) 1_545 1_545 ? Cl5 Cu16 Cu8 138.00(10) . 1_545 ? Cl4 Cu16 Cu8 104.40(9) . 1_545 ? Cl16 Cu16 Cu8 50.69(8) . 1_545 ? Cu6 Cu16 Cu8 69.93(5) . 1_545 ? Cl2 Cu16 Cu11 51.72(8) 1_545 . ? Cl5 Cu16 Cu11 103.29(9) . . ? Cl4 Cu16 Cu11 84.99(9) . . ? Cl16 Cu16 Cu11 163.53(9) . . ? Cu6 Cu16 Cu11 64.69(6) . . ? Cu8 Cu16 Cu11 113.12(7) 1_545 . ? _refine_diff_density_max 2.769 _refine_diff_density_min -2.663 _refine_diff_density_rms 0.251