# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2109 data_global _audit_creation_method 'RAELSPUB and manual entry' # SUBMISSION DETAILS _publ_contact_author_name 'Stephen B. Colbran' _publ_contact_author_address ; School of Chemistry University of New South Wales Sydney 2052, Australia ; _publ_contact_author_email 'S.Colbran@unsw.edu.au' _publ_contact_letter ? _publ_requested_journal 'J. Chem. Soc. Dalton Trans' _publ_requested_category ? # TITLE AND AUTHOR LIST _publ_section_title ; Copper(II/I) complexes of a bulky tris(pyrazolylmethyl)amine ligand ; _publ_section_title_footnote ? loop_ _publ-author_name ; Zhixuan (Jack) Chen, Natasha Karasek, Donald C. Craig, and Stephen B. Colbran ; _publ_author_footnote ? _publ_author_address ; School of Chemistry University of New South Wales Sydney 2052, Australia ; data_COMPOUND1 #[LCuCl2] _audit_creation_method 'RAELSPUB and manual entry' # CHEMICAL DATA _chemical_name_systematic ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H39 Cl2 Cu1 N7 O3' _chemical_formula_iupac ? _chemical_formula_weight 752.2 # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 7.314(2) _cell_length_b 20.573(2) _cell_length_c 12.094(2) _cell_angle_alpha 90 _cell_angle_beta 104.575(8) _cell_angle_gamma 90 _cell_volume 1761.2(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 23 _cell_measurement_theta_max 27 _cell_measurement_temperature 294 _exptl_crystal_description prism _exptl_crystal_colour ? _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.07 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.42 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 782.0 _exptl_absorpt_coefficient_mu 2.656 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(DeMeulenaer & Tompa, 1965)' _exptl_absorpt_correction_T-min 0.44 _exptl_absorpt_correction_T-max 0.82 # EXPERIMENTAL DATA _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_reflns_number 3588 _diffrn_reflns_av_R_equivalents 0.010 _diffrn_reflns_theta_max 70 _diffrn_reflns_h_min -8 _diffrn_reflns_h_max 8 _diffrn_reflns_k_min 0 _diffrn_reflns_k_max 25 _diffrn_reflns_l_min 0 _diffrn_reflns_l_max 14 _diffrn_standards_number 1 _diffrn_standards_interval_time 30min _diffrn_standards_decay_% 0 # REFINEMENT DATA _refine_special_details ? _reflns_number_total 3580 _reflns_number_gt 2922 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.033 _refine_ls_wR_factor_ref 0.043 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2922 _refine_ls_number_parameters 324 _refine_ls_goodness_of_fit_ref 1.39 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0016F^2^]' _refine_ls_shift/su_max 0.008 _refine_diff_density_max 0.30 _refine_diff_density_min -0.57 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'International Tables for X-ray Crystallography, Vol. IV' # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_type_symbol Cu 0.49877(8) 0.50000 0.01993(5) 0.0448(2) Uani Cu Cl1 0.7579(2) 0.4377(1) 0.0589(1) 0.0601(3) Uani Cl Cl2 0.3285(2) 0.5907(1) -0.0438(1) 0.0684(3) Uani Cl O1 1.0089(7) 0.5940(3) -0.3394(5) 0.072(5) Uani O O1' 1.0576(12) 0.5379(4) -0.3802(8) 0.073(6) Uani O O2 1.2907(5) 0.7047(2) 0.2860(3) 0.077(3) Uani O O3 -0.5319(5) 0.3006(2) 0.4733(4) 0.085(5) Uani O N1 0.3960(5) 0.4522(2) -0.1291(3) 0.0508(9) Uani N N2 0.2522(5) 0.4091(2) -0.1274(3) 0.0486(9) Uani N N3 0.5251(5) 0.5274(2) 0.1855(3) 0.0461(8) Uani N N4 0.3849(4) 0.4983(2) 0.2259(3) 0.0478(8) Uani N N5 0.1204(5) 0.3384(2) 0.2151(3) 0.0511(9) Uani N N6 0.2312(5) 0.3209(2) 0.1429(3) 0.0507(9) Uani N N7 0.2812(4) 0.4279(2) 0.0686(3) 0.0418(8) Uani N C1 0.1468(5) 0.4195(2) -0.0413(4) 0.047(1) Uani C C2 0.2185(7) 0.3697(2) -0.2193(4) 0.056(1) Uani C C3 0.3452(7) 0.3851(3) -0.2801(4) 0.059(1) Uani C C4 0.4531(6) 0.4374(3) -0.2228(4) 0.054(1) Uani C C5 0.6001(7) 0.4795(3) -0.2495(6) 0.051(3) Uani C C6 0.6238(7) 0.5447(3) -0.2209(5) 0.060(4) Uani C C7 0.7632(8) 0.5817(2) -0.2516(5) 0.066(4) Uani C C8 0.8802(7) 0.5533(3) -0.3115(5) 0.059(3) Uani C C9 0.8582(7) 0.4883(3) -0.3406(5) 0.060(4) Uani C C10 0.7184(8) 0.4517(2) -0.3095(6) 0.059(3) Uani C C5' 0.6192(12) 0.4596(5) -0.2609(10) 0.052(3) Uani C C6' 0.6916(12) 0.5199(5) -0.2220(8) 0.053(3) Uani C C7' 0.8416(12) 0.5471(4) -0.2581(8) 0.057(3) Uani C C8' 0.9202(10) 0.5136(5) -0.3338(8) 0.060(4) Uani C C9' 0.8495(13) 0.4533(5) -0.3734(9) 0.073(5) Uani C C10' 0.6995(15) 0.4266(4) -0.3368(11) 0.069(5) Uani C C11 0.0667(8) 0.3190(3) -0.2426(5) 0.076(2) Uani C C12 1.1682(12) 0.5651(5) -0.3679(10) 0.083(7) Uani C C12' 1.1290(22) 0.6011(6) -0.3439(15) 0.082(7) Uani C C13 0.2181(6) 0.4735(2) 0.1453(4) 0.047(1) Uani C C14 0.4152(6) 0.5062(3) 0.3394(4) 0.055(1) Uani C C15 0.5802(7) 0.5415(3) 0.3755(4) 0.059(1) Uani C C16 0.6451(6) 0.5534(2) 0.2761(4) 0.049(1) Uani C C17 0.8144(5) 0.5920(2) 0.2724(3) 0.050(1) Uani C C18 0.9016(5) 0.6279(2) 0.3680(3) 0.063(2) Uani C C19 1.0622(5) 0.6649(2) 0.3702(3) 0.070(2) Uani C C20 1.1367(5) 0.6662(2) 0.2759(3) 0.058(1) Uani C C21 1.0512(5) 0.6306(2) 0.1799(3) 0.059(1) Uani C C22 0.8906(5) 0.5937(2) 0.1785(3) 0.057(1) Uani C C23 0.2886(8) 0.4789(3) 0.4055(5) 0.077(2) Uani C C24 1.3647(9) 0.7123(3) 0.1883(5) 0.089(3) Uani C C25 0.3662(6) 0.3684(2) 0.1227(4) 0.050(1) Uani C C26 0.1868(7) 0.2620(2) 0.0959(4) 0.057(1) Uani C C27 0.0364(7) 0.2401(2) 0.1338(5) 0.060(1) Uani C C28 0.0013(6) 0.2883(2) 0.2072(4) 0.052(1) Uani C C29 -0.1445(5) 0.2908(2) 0.2735(3) 0.058(2) Uani C C30 -0.2647(5) 0.2388(2) 0.2737(3) 0.070(3) Uani C C31 -0.3968(5) 0.2402(2) 0.3392(4) 0.071(3) Uani C C32 -0.4092(5) 0.2941(2) 0.4051(3) 0.069(3) Uani C C33 -0.2903(6) 0.3463(2) 0.4057(3) 0.079(3) Uani C C34 -0.1587(5) 0.3445(2) 0.3400(3) 0.069(2) Uani C C35 0.2996(9) 0.2290(3) 0.0250(5) 0.076(2) Uani C C36 -0.6519(8) 0.2465(3) 0.4782(6) 0.093(6) Uani C H1C1 0.0646 0.3810 -0.0385 0.047 Uani H H2C1 0.0665 0.4593 -0.0606 0.047 Uani H HC3 0.3592 0.3635 -0.3516 0.059 Uani H HC6 0.5397 0.5656 -0.1776 0.075 Uani H HC7 0.7784 0.6287 -0.2303 0.089 Uani H HC9 0.9424 0.4675 -0.3840 0.077 Uani H HC10 0.7034 0.4047 -0.3309 0.076 Uani H HC6' 0.6354 0.5445 -0.1672 0.064 Uani H HC7' 0.8921 0.5907 -0.2291 0.071 Uani H HC9' 0.9059 0.4289 -0.4282 0.099 Uani H HC10' 0.6492 0.3830 -0.3658 0.092 Uani H H1C11 0.0673 0.2956 -0.3151 0.076 Uani H H2C11 0.0905 0.2872 -0.1780 0.076 Uani H H3C11 -0.0590 0.3401 -0.2504 0.076 Uani H H1C12 1.2510 0.6000 -0.3865 0.096 Uani H H2C12 1.2412 0.5390 -0.3016 0.090 Uani H H3C12 1.1241 0.5360 -0.4357 0.088 Uani H H1C12' 1.2283 0.6132 -0.3839 0.095 Uani H H2C12' 1.0236 0.6334 -0.3630 0.086 Uani H H3C12' 1.1851 0.6008 -0.2595 0.090 Uani H H1C13 0.1461 0.5101 0.1001 0.047 Uani H H2C13 0.1355 0.4504 0.1871 0.047 Uani H HC15 0.6414 0.5557 0.4553 0.059 Uani H HC18 0.8487 0.6272 0.4366 0.087 Uani H HC19 1.1235 0.6905 0.4399 0.102 Uani H HC21 1.1044 0.6313 0.1114 0.080 Uani H HC22 0.8296 0.5681 0.1087 0.080 Uani H H1C23 0.3373 0.4906 0.4880 0.077 Uani H H2C23 0.1586 0.4971 0.3761 0.077 Uani H H3C23 0.2841 0.4305 0.3973 0.077 Uani H H1C24 1.4772 0.7417 0.2077 0.108 Uani H H2C24 1.4032 0.6689 0.1645 0.106 Uani H H3C24 1.2657 0.7317 0.1243 0.088 Uani H H1C25 0.4399 0.3481 0.0724 0.050 Uani H H2C25 0.4537 0.3800 0.1979 0.050 Uani H HC27 -0.0071 0.2212 0.1989 0.060 Uani H HC30 -0.2566 0.1996 0.2263 0.097 Uani H HC31 -0.4824 0.2022 0.3384 0.093 Uani H HC33 -0.2986 0.3855 0.4533 0.112 Uani H HC34 -0.0731 0.3825 0.3409 0.090 Uani H H1C35 0.2415 0.1859 -0.0012 0.076 Uani H H2C35 0.3007 0.2565 -0.0430 0.076 Uani H H3C35 0.4320 0.2224 0.0716 0.076 Uani H H1C36 -0.7344 0.2570 0.5304 0.106 Uani H H2C36 -0.7324 0.2371 0.4000 0.103 Uani H H3C36 -0.5729 0.2076 0.5078 0.101 Uani H 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 _atom_site_aniso_type_symbol Cu 0.0415(3) 0.0465(3) 0.0454(3) -0.0036(3) 0.0090(2) -0.0040(3) Cu Cl1 0.0420(5) 0.0647(7) 0.0737(8) 0.0037(5) 0.0148(5) -0.0056(6) Cl Cl2 0.0786(8) 0.0552(7) 0.0671(8) 0.0089(6) 0.0105(6) 0.0103(6) Cl O1 0.069(4) 0.079(5) 0.076(9) -0.007(3) 0.032(5) 0.006(3) O O1' 0.070(5) 0.088(7) 0.073(8) -0.001(4) 0.037(5) 0.005(3) O O2 0.059(2) 0.078(3) 0.086(4) -0.019(2) 0.006(2) -0.009(3) O O3 0.081(3) 0.100(8) 0.084(4) 0.006(2) 0.041(4) 0.016(3) O N1 0.044(2) 0.056(2) 0.051(2) -0.013(2) 0.009(2) -0.006(2) N N2 0.043(2) 0.048(2) 0.054(2) -0.009(2) 0.013(2) -0.009(2) N N3 0.044(2) 0.048(2) 0.046(2) -0.001(2) 0.011(2) -0.002(2) N N4 0.045(2) 0.052(2) 0.047(2) -0.002(2) 0.014(1) -0.004(2) N N5 0.055(2) 0.045(2) 0.058(2) 0.000(2) 0.023(2) -0.001(2) N N6 0.049(2) 0.044(2) 0.062(2) 0.004(2) 0.019(2) 0.002(2) N N7 0.038(2) 0.045(2) 0.043(2) 0.002(2) 0.010(1) -0.002(2) N C1 0.038(2) 0.055(3) 0.049(2) -0.004(2) 0.012(2) -0.001(2) C C2 0.060(3) 0.049(3) 0.054(3) -0.006(2) 0.007(2) -0.008(2) C C3 0.063(3) 0.063(3) 0.051(3) -0.007(3) 0.013(2) -0.010(2) C C4 0.050(2) 0.067(3) 0.047(3) -0.003(2) 0.016(2) 0.000(2) C C5 0.052(3) 0.064(4) 0.038(4) 0.000(2) 0.013(2) -0.002(3) C C6 0.064(3) 0.063(4) 0.058(5) 0.001(2) 0.026(3) -0.004(3) C C7 0.071(3) 0.064(4) 0.070(7) -0.004(2) 0.032(4) -0.005(3) C C8 0.059(3) 0.070(4) 0.052(5) -0.002(2) 0.020(3) 0.002(3) C C9 0.064(3) 0.072(5) 0.052(5) -0.001(3) 0.026(3) -0.004(2) C C10 0.064(3) 0.067(5) 0.049(5) -0.004(2) 0.024(2) -0.008(2) C C5' 0.055(3) 0.064(4) 0.040(4) -0.001(2) 0.015(2) -0.004(3) C C6' 0.056(3) 0.064(4) 0.041(4) -0.001(2) 0.016(2) -0.004(3) C C7' 0.058(3) 0.067(4) 0.048(4) -0.004(2) 0.018(2) -0.003(3) C C8' 0.060(3) 0.073(5) 0.053(5) 0.000(3) 0.024(3) 0.001(2) C C9' 0.083(4) 0.079(6) 0.070(6) -0.007(4) 0.044(4) -0.014(3) C C10' 0.080(4) 0.073(5) 0.064(6) -0.011(3) 0.036(3) -0.018(2) C C11 0.089(4) 0.064(3) 0.073(4) -0.033(3) 0.013(3) -0.012(3) C C12 0.070(5) 0.098(8) 0.091(9) -0.004(3) 0.040(6) 0.012(5) C C12' 0.072(5) 0.092(7) 0.090(9) -0.011(3) 0.036(6) 0.008(4) C C13 0.041(2) 0.045(2) 0.057(3) -0.004(2) 0.016(2) -0.010(2) C C14 0.062(3) 0.059(3) 0.046(2) 0.003(3) 0.017(2) 0.004(3) C C15 0.062(3) 0.065(3) 0.047(3) 0.002(3) 0.009(2) -0.003(2) C C16 0.049(2) 0.048(2) 0.047(3) 0.000(2) 0.007(2) -0.002(2) C C17 0.049(1) 0.040(2) 0.056(2) 0.002(1) 0.002(1) -0.003(2) C C18 0.067(1) 0.062(2) 0.055(3) -0.014(2) 0.005(1) -0.008(2) C C19 0.069(2) 0.075(3) 0.057(3) -0.022(2) 0.000(1) -0.009(2) C C20 0.049(1) 0.053(2) 0.066(2) -0.003(1) 0.001(1) -0.003(2) C C21 0.058(1) 0.048(2) 0.069(2) -0.003(1) 0.014(1) -0.011(2) C C22 0.060(1) 0.047(2) 0.062(2) -0.006(1) 0.009(1) -0.012(2) C C23 0.082(4) 0.095(5) 0.058(3) -0.019(3) 0.026(3) -0.006(3) C C24 0.074(3) 0.083(4) 0.114(5) -0.024(3) 0.034(3) -0.017(3) C C25 0.042(2) 0.047(2) 0.064(3) 0.000(2) 0.019(2) 0.000(2) C C26 0.067(3) 0.043(3) 0.060(3) 0.007(2) 0.014(3) 0.001(2) C C27 0.066(3) 0.050(3) 0.067(3) -0.003(2) 0.022(3) 0.007(2) C C28 0.055(3) 0.042(2) 0.059(3) 0.003(2) 0.016(2) 0.007(2) C C29 0.059(2) 0.058(4) 0.057(3) 0.002(2) 0.016(2) 0.014(2) C C30 0.076(2) 0.064(3) 0.078(3) -0.008(2) 0.032(2) 0.005(3) C C31 0.071(3) 0.072(4) 0.076(4) -0.007(2) 0.028(3) 0.012(3) C C32 0.067(2) 0.076(5) 0.067(3) 0.004(1) 0.025(2) 0.016(2) C C33 0.089(3) 0.074(5) 0.086(3) -0.005(1) 0.044(2) -0.001(2) C C34 0.076(2) 0.064(4) 0.074(3) -0.006(1) 0.031(2) 0.003(2) C C35 0.084(4) 0.060(3) 0.091(4) 0.007(3) 0.035(3) -0.018(3) C C36 0.078(4) 0.117(9) 0.092(6) 0.000(3) 0.040(5) 0.029(5) C # MOLECULAR GEOMETRY 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 Cu Cl1 2.238(1) 1_555 1_555 no Cu Cl2 2.268(1) 1_555 1_555 no Cu N1 2.024(4) 1_555 1_555 no Cu N3 2.043(4) 1_555 1_555 no Cu N7 2.355(3) 1_555 1_555 no O1 C8 1.364(6) 1_555 1_555 no O1 C12 1.426(5) 1_555 1_555 no O1' C8' 1.363(6) 1_555 1_555 no O1' C12' 1.427(5) 1_555 1_555 no O2 C20 1.358(5) 1_555 1_555 no O2 C24 1.426(5) 1_555 1_555 no O3 C32 1.370(5) 1_555 1_555 no O3 C36 1.427(5) 1_555 1_555 no N1 N2 1.379(5) 1_555 1_555 no N1 C4 1.338(6) 1_555 1_555 no N2 C1 1.459(5) 1_555 1_555 no N2 C2 1.347(6) 1_555 1_555 no N3 N4 1.378(5) 1_555 1_555 no N3 C16 1.331(5) 1_555 1_555 no N4 C13 1.449(5) 1_555 1_555 no N4 C14 1.344(5) 1_555 1_555 no N5 N6 1.381(5) 1_555 1_555 no N5 C28 1.338(6) 1_555 1_555 no N6 C25 1.453(6) 1_555 1_555 no N6 C26 1.343(6) 1_555 1_555 no N7 C1 1.451(5) 1_555 1_555 no N7 C13 1.473(5) 1_555 1_555 no N7 C25 1.452(6) 1_555 1_555 no C2 C3 1.357(7) 1_555 1_555 no C2 C11 1.499(7) 1_555 1_555 no C3 C4 1.409(7) 1_555 1_555 no C4 C5 1.479(6) 1_555 1_555 no C4 C5' 1.477(6) 1_555 1_555 no C5 C6 1.385(2) 1_555 1_555 no C5 C10 1.385(2) 1_555 1_555 no C6 C7 1.395(3) 1_555 1_555 no C7 C8 1.382(3) 1_555 1_555 no C8 C9 1.382(3) 1_555 1_555 no C9 C10 1.395(3) 1_555 1_555 no C14 C15 1.381(7) 1_555 1_555 no C14 C23 1.479(7) 1_555 1_555 no C15 C16 1.420(7) 1_555 1_555 no C16 C17 1.481(5) 1_555 1_555 no C26 C27 1.370(7) 1_555 1_555 no C26 C35 1.495(7) 1_555 1_555 no C27 C28 1.397(7) 1_555 1_555 no C28 C29 1.487(6) 1_555 1_555 no 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 Cl1 Cu Cl2 155.0(1) 1_555 1_555 1_555 no Cl1 Cu N1 90.8(1) 1_555 1_555 1_555 no Cl1 Cu N3 94.9(1) 1_555 1_555 1_555 no Cl1 Cu N7 100.2(1) 1_555 1_555 1_555 no Cl2 Cu N1 92.7(1) 1_555 1_555 1_555 no Cl2 Cu N3 90.8(1) 1_555 1_555 1_555 no Cl2 Cu N7 104.8(1) 1_555 1_555 1_555 no N1 Cu N3 158.3(1) 1_555 1_555 1_555 no N1 Cu N7 78.1(1) 1_555 1_555 1_555 no N3 Cu N7 80.3(1) 1_555 1_555 1_555 no C8 O1 C12 117.4(5) 1_555 1_555 1_555 no C8' O1' C12' 117.3(5) 1_555 1_555 1_555 no C20 O2 C24 118.0(4) 1_555 1_555 1_555 no C32 O3 C36 116.9(5) 1_555 1_555 1_555 no Cu N1 N2 114.4(3) 1_555 1_555 1_555 no Cu N1 C4 137.7(3) 1_555 1_555 1_555 no N2 N1 C4 105.5(4) 1_555 1_555 1_555 no N1 N2 C1 117.3(3) 1_555 1_555 1_555 no N1 N2 C2 110.9(4) 1_555 1_555 1_555 no C1 N2 C2 131.0(4) 1_555 1_555 1_555 no Cu N3 N4 109.4(2) 1_555 1_555 1_555 no Cu N3 C16 142.9(3) 1_555 1_555 1_555 no N4 N3 C16 106.2(3) 1_555 1_555 1_555 no N3 N4 C13 119.4(3) 1_555 1_555 1_555 no N3 N4 C14 111.3(3) 1_555 1_555 1_555 no C13 N4 C14 128.6(4) 1_555 1_555 1_555 no N6 N5 C28 103.2(4) 1_555 1_555 1_555 no N5 N6 C25 117.6(4) 1_555 1_555 1_555 no N5 N6 C26 112.6(4) 1_555 1_555 1_555 no C25 N6 C26 129.6(4) 1_555 1_555 1_555 no Cu N7 C1 101.0(2) 1_555 1_555 1_555 no Cu N7 C13 95.5(2) 1_555 1_555 1_555 no Cu N7 C25 113.8(2) 1_555 1_555 1_555 no C1 N7 C13 113.9(3) 1_555 1_555 1_555 no C1 N7 C25 115.3(3) 1_555 1_555 1_555 no C13 N7 C25 114.8(3) 1_555 1_555 1_555 no N2 C1 N7 108.2(3) 1_555 1_555 1_555 no N2 C2 C3 107.4(4) 1_555 1_555 1_555 no N2 C2 C11 123.3(4) 1_555 1_555 1_555 no C3 C2 C11 129.4(5) 1_555 1_555 1_555 no C2 C3 C4 106.6(4) 1_555 1_555 1_555 no N1 C4 C3 109.6(4) 1_555 1_555 1_555 no N1 C4 C5 116.8(5) 1_555 1_555 1_555 no N1 C4 C5' 130.6(5) 1_555 1_555 1_555 no C3 C4 C5 133.5(5) 1_555 1_555 1_555 no C3 C4 C5' 119.0(5) 1_555 1_555 1_555 no C4 C5 C6 124.4(4) 1_555 1_555 1_555 no C4 C5 C10 117.2(4) 1_555 1_555 1_555 no C6 C5 C10 118.3(3) 1_555 1_555 1_555 no C5 C6 C7 121.1(2) 1_555 1_555 1_555 no C6 C7 C8 120.0(2) 1_555 1_555 1_555 no O1 C8 C7 115.3(4) 1_555 1_555 1_555 no O1 C8 C9 125.1(4) 1_555 1_555 1_555 no C7 C8 C9 119.7(3) 1_555 1_555 1_555 no C8 C9 C10 120.0(2) 1_555 1_555 1_555 no C5 C10 C9 121.1(2) 1_555 1_555 1_555 no C4 C5' C6' 116.5(6) 1_555 1_555 1_555 no C4 C5' C10' 125.1(6) 1_555 1_555 1_555 no O1' C8' C7' 124.2(6) 1_555 1_555 1_555 no O1' C8' C9' 115.9(7) 1_555 1_555 1_555 no N4 C13 N7 107.7(3) 1_555 1_555 1_555 no N4 C14 C15 107.0(4) 1_555 1_555 1_555 no N4 C14 C23 122.8(4) 1_555 1_555 1_555 no C15 C14 C23 130.1(4) 1_555 1_555 1_555 no C14 C15 C16 105.9(4) 1_555 1_555 1_555 no N3 C16 C15 109.6(4) 1_555 1_555 1_555 no N3 C16 C17 125.0(4) 1_555 1_555 1_555 no C15 C16 C17 125.3(4) 1_555 1_555 1_555 no C16 C17 C18 118.2(3) 1_555 1_555 1_555 no C16 C17 C22 123.4(3) 1_555 1_555 1_555 no O2 C20 C19 115.3(3) 1_555 1_555 1_555 no O2 C20 C21 125.0(3) 1_555 1_555 1_555 no N6 C25 N7 114.2(3) 1_555 1_555 1_555 no N6 C26 C27 106.5(4) 1_555 1_555 1_555 no N6 C26 C35 122.9(5) 1_555 1_555 1_555 no C27 C26 C35 130.3(5) 1_555 1_555 1_555 no C26 C27 C28 105.7(4) 1_555 1_555 1_555 no N5 C28 C27 111.8(4) 1_555 1_555 1_555 no N5 C28 C29 118.5(4) 1_555 1_555 1_555 no C27 C28 C29 129.7(4) 1_555 1_555 1_555 no C28 C29 C30 121.0(3) 1_555 1_555 1_555 no C28 C29 C34 120.6(3) 1_555 1_555 1_555 no O3 C32 C31 125.0(3) 1_555 1_555 1_555 no O3 C32 C33 115.3(3) 1_555 1_555 1_555 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C12 O1 C8 C7 160.8(7) 1_555 1_555 1_555 1_555 no C12 O1 C8 C9 -20.6(9) 1_555 1_555 1_555 1_555 no C12' O1' C8' C7' 2.6(16) 1_555 1_555 1_555 1_555 no C12' O1' C8' C9' 177.9(11) 1_555 1_555 1_555 1_555 no C24 O2 C20 C19 -174.9(4) 1_555 1_555 1_555 1_555 no C24 O2 C20 C21 3.8(6) 1_555 1_555 1_555 1_555 no C36 O3 C32 C31 1.7(6) 1_555 1_555 1_555 1_555 no C36 O3 C32 C33 -177.7(4) 1_555 1_555 1_555 1_555 no Cu N1 N2 C1 21.9(5) 1_555 1_555 1_555 1_555 no Cu N1 N2 C2 -167.1(3) 1_555 1_555 1_555 1_555 no C4 N1 N2 C1 -172.5(4) 1_555 1_555 1_555 1_555 no C4 N1 N2 C2 -1.5(5) 1_555 1_555 1_555 1_555 no Cu N1 C4 C3 160.4(4) 1_555 1_555 1_555 1_555 no Cu N1 C4 C5 -23.5(8) 1_555 1_555 1_555 1_555 no Cu N1 C4 C5' -9.3(11) 1_555 1_555 1_555 1_555 no N2 N1 C4 C3 0.1(5) 1_555 1_555 1_555 1_555 no N2 N1 C4 C5 176.2(4) 1_555 1_555 1_555 1_555 no N2 N1 C4 C5' -169.7(8) 1_555 1_555 1_555 1_555 no N1 N2 C1 N7 -49.3(5) 1_555 1_555 1_555 1_555 no C2 N2 C1 N7 141.9(5) 1_555 1_555 1_555 1_555 no N1 N2 C2 C3 2.3(5) 1_555 1_555 1_555 1_555 no N1 N2 C2 C11 -178.3(4) 1_555 1_555 1_555 1_555 no C1 N2 C2 C3 171.6(4) 1_555 1_555 1_555 1_555 no C1 N2 C2 C11 -9.0(8) 1_555 1_555 1_555 1_555 no Cu N3 N4 C13 -19.5(5) 1_555 1_555 1_555 1_555 no Cu N3 N4 C14 169.7(3) 1_555 1_555 1_555 1_555 no C16 N3 N4 C13 171.3(4) 1_555 1_555 1_555 1_555 no C16 N3 N4 C14 0.5(5) 1_555 1_555 1_555 1_555 no Cu N3 C16 C15 -163.7(4) 1_555 1_555 1_555 1_555 no Cu N3 C16 C17 19.4(8) 1_555 1_555 1_555 1_555 no N4 N3 C16 C15 -0.7(5) 1_555 1_555 1_555 1_555 no N4 N3 C16 C17 -177.5(4) 1_555 1_555 1_555 1_555 no N3 N4 C13 N7 55.2(5) 1_555 1_555 1_555 1_555 no C14 N4 C13 N7 -135.8(5) 1_555 1_555 1_555 1_555 no N3 N4 C14 C15 -0.1(6) 1_555 1_555 1_555 1_555 no N3 N4 C14 C23 -178.8(5) 1_555 1_555 1_555 1_555 no C13 N4 C14 C15 -169.8(5) 1_555 1_555 1_555 1_555 no C13 N4 C14 C23 11.4(9) 1_555 1_555 1_555 1_555 no C28 N5 N6 C25 174.2(4) 1_555 1_555 1_555 1_555 no C28 N5 N6 C26 -2.0(5) 1_555 1_555 1_555 1_555 no N6 N5 C28 C27 0.7(5) 1_555 1_555 1_555 1_555 no N6 N5 C28 C29 -178.9(4) 1_555 1_555 1_555 1_555 no N5 N6 C25 N7 -62.1(5) 1_555 1_555 1_555 1_555 no C26 N6 C25 N7 113.2(5) 1_555 1_555 1_555 1_555 no N5 N6 C26 C27 2.4(5) 1_555 1_555 1_555 1_555 no N5 N6 C26 C35 -173.1(5) 1_555 1_555 1_555 1_555 no C25 N6 C26 C27 -173.1(4) 1_555 1_555 1_555 1_555 no C25 N6 C26 C35 11.4(8) 1_555 1_555 1_555 1_555 no Cu N7 C1 N2 45.1(4) 1_555 1_555 1_555 1_555 no C13 N7 C1 N2 146.2(3) 1_555 1_555 1_555 1_555 no C25 N7 C1 N2 -78.0(4) 1_555 1_555 1_555 1_555 no Cu N7 C13 N4 -51.5(3) 1_555 1_555 1_555 1_555 no C1 N7 C13 N4 -156.2(4) 1_555 1_555 1_555 1_555 no C25 N7 C13 N4 67.9(4) 1_555 1_555 1_555 1_555 no Cu N7 C25 N6 -174.3(3) 1_555 1_555 1_555 1_555 no C1 N7 C25 N6 -58.2(5) 1_555 1_555 1_555 1_555 no C13 N7 C25 N6 77.2(5) 1_555 1_555 1_555 1_555 no N2 C2 C3 C4 -2.1(6) 1_555 1_555 1_555 1_555 no C11 C2 C3 C4 178.6(5) 1_555 1_555 1_555 1_555 no C2 C3 C4 N1 1.3(6) 1_555 1_555 1_555 1_555 no C2 C3 C4 C5 -173.9(6) 1_555 1_555 1_555 1_555 no C2 C3 C4 C5' 172.4(7) 1_555 1_555 1_555 1_555 no N1 C4 C5 C6 -29.5(7) 1_555 1_555 1_555 1_555 no N1 C4 C5 C10 152.0(4) 1_555 1_555 1_555 1_555 no C3 C4 C5 C6 145.4(5) 1_555 1_555 1_555 1_555 no C3 C4 C5 C10 -33.0(8) 1_555 1_555 1_555 1_555 no C5' C4 C5 C6 -172.8(25) 1_555 1_555 1_555 1_555 no C5' C4 C5 C10 8.7(20) 1_555 1_555 1_555 1_555 no N1 C4 C5' C6' -26.5(11) 1_555 1_555 1_555 1_555 no N1 C4 C5' C10' 157.4(6) 1_555 1_555 1_555 1_555 no C3 C4 C5' C6' 164.5(6) 1_555 1_555 1_555 1_555 no C3 C4 C5' C10' -11.6(10) 1_555 1_555 1_555 1_555 no C4 C5 C6 C7 -178.4(6) 1_555 1_555 1_555 1_555 no C4 C5 C10 C9 178.5(6) 1_555 1_555 1_555 1_555 no C6 C7 C8 O1 178.6(5) 1_555 1_555 1_555 1_555 no O1 C8 C9 C10 -178.5(6) 1_555 1_555 1_555 1_555 no C4 C5' C6' C7' -176.4(9) 1_555 1_555 1_555 1_555 no C4 C5' C10' C9' 176.0(10) 1_555 1_555 1_555 1_555 no C6' C7' C8' O1' 175.1(10) 1_555 1_555 1_555 1_555 no O1' C8' C9' C10' -175.5(9) 1_555 1_555 1_555 1_555 no N4 C14 C15 C16 -0.3(6) 1_555 1_555 1_555 1_555 no C23 C14 C15 C16 178.3(5) 1_555 1_555 1_555 1_555 no C14 C15 C16 N3 0.6(6) 1_555 1_555 1_555 1_555 no C14 C15 C16 C17 177.4(4) 1_555 1_555 1_555 1_555 no N3 C16 C17 C18 165.8(4) 1_555 1_555 1_555 1_555 no N3 C16 C17 C22 -14.6(6) 1_555 1_555 1_555 1_555 no C15 C16 C17 C18 -10.6(6) 1_555 1_555 1_555 1_555 no C15 C16 C17 C22 169.0(4) 1_555 1_555 1_555 1_555 no C16 C17 C18 C19 179.6(3) 1_555 1_555 1_555 1_555 no C16 C17 C22 C21 -179.6(3) 1_555 1_555 1_555 1_555 no C18 C19 C20 O2 178.7(3) 1_555 1_555 1_555 1_555 no O2 C20 C21 C22 -178.6(4) 1_555 1_555 1_555 1_555 no N6 C26 C27 C28 -1.8(5) 1_555 1_555 1_555 1_555 no C35 C26 C27 C28 173.2(5) 1_555 1_555 1_555 1_555 no C26 C27 C28 N5 0.6(6) 1_555 1_555 1_555 1_555 no C26 C27 C28 C29 -179.8(4) 1_555 1_555 1_555 1_555 no N5 C28 C29 C30 -176.3(3) 1_555 1_555 1_555 1_555 no N5 C28 C29 C34 1.2(5) 1_555 1_555 1_555 1_555 no C27 C28 C29 C30 4.1(6) 1_555 1_555 1_555 1_555 no C27 C28 C29 C34 -178.4(4) 1_555 1_555 1_555 1_555 no C28 C29 C30 C31 177.6(4) 1_555 1_555 1_555 1_555 no C28 C29 C34 C33 -177.6(3) 1_555 1_555 1_555 1_555 no C30 C31 C32 O3 -179.4(4) 1_555 1_555 1_555 1_555 no O3 C32 C33 C34 179.5(4) 1_555 1_555 1_555 1_555 no #===END data_COMPOUND2 # [LCuCl][SbF6] _audit_creation_method 'RAELSPUB and manual entry' # CHEMICAL DATA _chemical_name_systematic ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H39 Cl1 Cu1 F6 N7 O3 Sb1' _chemical_formula_iupac ? _chemical_formula_weight 952.5 # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 11.771(6) _cell_length_b 12.059(6) _cell_length_c 13.525(8) _cell_angle_alpha 89.76(3) _cell_angle_beta 87.17(3) _cell_angle_gamma 83.56(3) _cell_volume 1905(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 10 _cell_measurement_theta_max 11 _cell_measurement_temperature 294 _exptl_crystal_description plate _exptl_crystal_colour ? _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.09 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.66 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 958.0 _exptl_absorpt_coefficient_mu 1.416 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(DeMeulenaer & Tompa, 1965)' _exptl_absorpt_correction_T-min 0.78 _exptl_absorpt_correction_T-max 0.89 # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_reflns_number 7034 _diffrn_reflns_av_R_equivalents 0.011 _diffrn_reflns_theta_max 25 _diffrn_reflns_h_min -14 _diffrn_reflns_h_max 14 _diffrn_reflns_k_min 0 _diffrn_reflns_k_max 14 _diffrn_reflns_l_min -16 _diffrn_reflns_l_max 16 _diffrn_standards_number 1 _diffrn_standards_interval_time 30min _diffrn_standards_decay_% 0 # REFINEMENT DATA _refine_special_details ? _reflns_number_total 6686 _reflns_number_gt 5067 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.037 _refine_ls_wR_factor_ref 0.051 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 5067 _refine_ls_number_parameters 455 _refine_ls_goodness_of_fit_ref 1.75 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0016F^2^]' _refine_ls_shift/su_max 0.009 _refine_diff_density_max 0.82 _refine_diff_density_min -0.91 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'International Tables for X-ray Crystallography, Vol. IV' # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_type_symbol Cu 0.21416(4) 0.32021(4) 0.52187(3) 0.0356(1) Uani Cu Cl 0.1719(1) 0.4697(1) 0.4312(1) 0.0586(3) Uani Cl O1 0.6385(3) 0.2405(3) 0.1222(3) 0.078(1) Uani O O2 -0.0483(3) 0.0802(3) 0.1258(3) 0.080(1) Uani O O3 0.3381(3) -0.0701(3) 0.1466(2) 0.074(1) Uani O N1 0.3744(3) 0.3641(3) 0.5482(2) 0.0398(7) Uani N N2 0.3791(3) 0.3963(3) 0.6446(2) 0.0429(8) Uani N N3 0.0455(3) 0.2937(3) 0.5497(2) 0.0413(8) Uani N N4 0.0117(3) 0.3179(3) 0.6452(2) 0.0425(8) Uani N N5 0.2645(3) 0.1666(2) 0.5776(2) 0.0360(7) Uani N N6 0.2767(3) 0.1645(3) 0.6766(2) 0.0380(7) Uani N N7 0.1926(3) 0.3556(3) 0.6888(2) 0.0387(7) Uani N C1 0.2715(4) 0.4391(3) 0.6975(3) 0.047(1) Uani C C2 0.4872(4) 0.4042(3) 0.6694(3) 0.048(1) Uani C C3 0.5551(3) 0.3762(3) 0.5875(3) 0.049(1) Uani C C4 0.4837(3) 0.3511(3) 0.5124(3) 0.0395(9) Uani C C5 0.5193(3) 0.3173(3) 0.4109(3) 0.0422(9) Uani C C6 0.6359(3) 0.2988(4) 0.3824(4) 0.052(1) Uani C C7 0.6724(4) 0.2739(4) 0.2872(4) 0.057(1) Uani C C8 0.5947(4) 0.2642(4) 0.2157(4) 0.058(1) Uani C C9 0.4779(4) 0.2803(4) 0.2414(3) 0.062(1) Uani C C10 0.4418(4) 0.3068(4) 0.3379(3) 0.056(1) Uani C C11 0.5183(4) 0.4320(4) 0.7709(4) 0.065(1) Uani C C12 0.5681(6) 0.2674(6) 0.0421(5) 0.111(3) Uani C C13 0.0711(3) 0.3974(3) 0.6974(3) 0.046(1) Uani C C14 -0.0836(4) 0.2707(4) 0.6734(3) 0.050(1) Uani C C15 -0.1105(4) 0.2123(4) 0.5926(3) 0.052(1) Uani C C16 -0.0305(3) 0.2287(3) 0.5169(3) 0.0422(9) Uani C C17 -0.0291(3) 0.1904(3) 0.4148(3) 0.0427(9) Uani C C18 -0.0019(3) 0.2595(4) 0.3359(3) 0.047(1) Uani C C19 -0.0083(4) 0.2252(4) 0.2387(3) 0.053(1) Uani C C20 -0.0396(4) 0.1208(4) 0.2192(4) 0.056(1) Uani C C21 -0.0651(4) 0.0510(4) 0.2965(4) 0.061(1) Uani C C22 -0.0601(4) 0.0859(4) 0.3929(3) 0.052(1) Uani C C23 -0.1413(4) 0.2862(5) 0.7732(4) 0.075(2) Uani C C24 -0.0410(6) 0.1539(6) 0.0454(4) 0.101(2) Uani C C25 0.2231(4) 0.2530(3) 0.7430(3) 0.046(1) Uani C C26 0.3301(4) 0.0666(3) 0.7061(3) 0.049(1) Uani C C27 0.3541(4) 0.0031(3) 0.6233(3) 0.050(1) Uani C C28 0.3129(3) 0.0672(3) 0.5438(3) 0.0360(8) Uani C C29 0.3176(3) 0.0357(3) 0.4392(3) 0.0376(9) Uani C C30 0.3772(4) -0.0663(3) 0.4081(3) 0.047(1) Uani C C31 0.3825(4) -0.0976(4) 0.3118(3) 0.052(1) Uani C C32 0.3282(4) -0.0302(4) 0.2412(3) 0.051(1) Uani C C33 0.2684(4) 0.0704(4) 0.2692(3) 0.054(1) Uani C C34 0.2633(4) 0.1015(3) 0.3676(3) 0.048(1) Uani C C35 0.3499(5) 0.0411(4) 0.8116(4) 0.076(2) Uani C C36 0.2840(7) -0.0050(5) 0.0733(4) 0.113(3) Uani C Sb 0.2086(1) 0.4115(1) 0.0183(1) 0.0628(7) Uani Sb F1 0.1118(2) 0.3391(2) -0.0555(2) 0.110(1) Uani F F2 0.3315(1) 0.3537(2) -0.0627(1) 0.122(1) Uani F F3 0.2301(2) 0.2886(2) 0.0997(2) 0.118(2) Uani F F4 0.3055(2) 0.4840(2) 0.0922(2) 0.1352(6) Uani F F5 0.0858(2) 0.4694(2) 0.0994(1) 0.118(1) Uani F F6 0.1872(2) 0.5345(2) -0.0631(2) 0.157(2) Uani F H1C1 0.2851 0.4517 0.7688 0.047 Uani H H2C1 0.2394 0.5109 0.6671 0.047 Uani H HC3 0.6404 0.3739 0.5815 0.049 Uani H HC6 0.6938 0.3041 0.4333 0.052 Uani H HC7 0.7562 0.2625 0.2690 0.057 Uani H HC9 0.4206 0.2727 0.1903 0.062 Uani H HC10 0.3579 0.3187 0.3559 0.056 Uani H H1C11 0.6030 0.4332 0.7719 0.065 Uani H H2C11 0.4787 0.5069 0.7905 0.065 Uani H H3C11 0.4940 0.3744 0.8184 0.065 Uani H H1C12 0.6117 0.2453 -0.0214 0.111 Uani H H2C12 0.4989 0.2265 0.0492 0.111 Uani H H3C12 0.5439 0.3496 0.0418 0.111 Uani H H1C13 0.0580 0.4729 0.6664 0.046 Uani H H2C13 0.0437 0.4021 0.7686 0.046 Uani H HC15 -0.1759 0.1664 0.5890 0.052 Uani H HC18 0.0224 0.3346 0.3496 0.047 Uani H HC19 0.0098 0.2760 0.1829 0.053 Uani H HC21 -0.0871 -0.0249 0.2825 0.061 Uani H HC22 -0.0793 0.0349 0.4483 0.052 Uani H H1C23 -0.2097 0.2439 0.7775 0.075 Uani H H2C23 -0.0869 0.2579 0.8244 0.075 Uani H H3C23 -0.1662 0.3674 0.7848 0.075 Uani H H1C24 -0.0487 0.1130 -0.0177 0.101 Uani H H2C24 -0.1038 0.2167 0.0530 0.101 Uani H H3C24 0.0347 0.1842 0.0437 0.101 Uani H H1C25 0.1523 0.2282 0.7759 0.046 Uani H H2C25 0.2779 0.2675 0.7943 0.046 Uani H HC27 0.3937 -0.0747 0.6199 0.050 Uani H HC30 0.4164 -0.1168 0.4579 0.047 Uani H HC31 0.4263 -0.1704 0.2913 0.052 Uani H HC33 0.2293 0.1202 0.2190 0.054 Uani H HC34 0.2188 0.1740 0.3879 0.048 Uani H H1C35 0.3907 -0.0358 0.8172 0.076 Uani H H2C35 0.3976 0.0964 0.8386 0.076 Uani H H3C35 0.2747 0.0456 0.8500 0.076 Uani H H1C36 0.2983 -0.0441 0.0080 0.113 Uani H H2C36 0.1998 0.0070 0.0899 0.113 Uani H H3C36 0.3153 0.0687 0.0693 0.113 Uani H 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 _atom_site_aniso_type_symbol Cu 0.0351(3) 0.0326(3) 0.0393(3) -0.0025(2) -0.0064(2) 0.0010(2) Cu Cl 0.0475(6) 0.0473(6) 0.0820(8) -0.0049(5) -0.0151(6) 0.0243(6) Cl O1 0.083(2) 0.082(3) 0.062(2) 0.018(2) 0.019(2) 0.002(2) O O2 0.100(3) 0.084(3) 0.059(2) -0.021(2) -0.009(2) -0.021(2) O O3 0.108(3) 0.064(2) 0.045(2) 0.004(2) 0.002(2) -0.013(2) O N1 0.039(2) 0.039(2) 0.042(2) -0.005(1) -0.007(1) -0.001(2) N N2 0.041(2) 0.040(2) 0.048(2) -0.007(2) -0.010(2) -0.004(2) N N3 0.038(2) 0.042(2) 0.043(2) -0.003(2) -0.003(1) 0.000(2) N N4 0.040(2) 0.045(2) 0.042(2) -0.004(2) 0.000(2) -0.004(2) N N5 0.040(2) 0.034(2) 0.034(2) -0.003(1) -0.005(1) -0.003(1) N N6 0.048(2) 0.033(2) 0.033(2) -0.002(2) -0.006(1) 0.001(1) N N7 0.038(2) 0.035(2) 0.043(2) -0.002(1) -0.005(1) -0.006(1) N C1 0.049(2) 0.042(2) 0.050(3) -0.006(2) -0.003(2) -0.012(2) C C2 0.050(3) 0.036(2) 0.062(3) -0.008(2) -0.020(2) 0.002(2) C C3 0.041(2) 0.041(2) 0.066(3) -0.006(2) -0.014(2) 0.005(2) C C4 0.038(2) 0.027(2) 0.054(2) -0.003(2) -0.010(2) 0.007(2) C C5 0.041(2) 0.032(2) 0.053(3) -0.001(2) -0.002(2) 0.006(2) C C6 0.039(2) 0.043(2) 0.072(3) 0.001(2) -0.004(2) 0.009(2) C C7 0.044(3) 0.052(3) 0.072(3) 0.004(2) 0.010(2) 0.005(2) C C8 0.062(3) 0.045(3) 0.064(3) 0.002(2) 0.011(2) 0.007(2) C C9 0.056(3) 0.078(3) 0.051(3) 0.001(3) -0.006(2) -0.001(3) C C10 0.045(2) 0.066(3) 0.057(3) -0.003(2) 0.000(2) -0.002(2) C C11 0.066(3) 0.069(3) 0.063(3) -0.014(3) -0.022(3) -0.012(3) C C12 0.132(6) 0.129(6) 0.062(4) 0.032(5) 0.005(4) -0.009(4) C C13 0.045(2) 0.044(2) 0.049(3) 0.000(2) -0.002(2) -0.010(2) C C14 0.042(2) 0.052(3) 0.055(3) -0.006(2) 0.004(2) 0.001(2) C C15 0.047(3) 0.053(3) 0.058(3) -0.012(2) -0.001(2) 0.000(2) C C16 0.034(2) 0.039(2) 0.055(3) -0.005(2) -0.008(2) 0.003(2) C C17 0.035(2) 0.045(2) 0.050(2) -0.006(2) -0.007(2) -0.004(2) C C18 0.042(2) 0.047(2) 0.054(3) -0.008(2) -0.007(2) -0.003(2) C C19 0.049(3) 0.060(3) 0.051(3) -0.009(2) -0.005(2) 0.001(2) C C20 0.048(3) 0.068(3) 0.054(3) -0.009(2) -0.005(2) -0.012(2) C C21 0.060(3) 0.055(3) 0.069(3) -0.013(2) -0.012(2) -0.013(3) C C22 0.053(3) 0.048(3) 0.058(3) -0.013(2) -0.009(2) -0.001(2) C C23 0.070(3) 0.094(4) 0.063(3) -0.026(3) 0.016(3) -0.008(3) C C24 0.140(6) 0.118(6) 0.052(3) -0.033(5) -0.012(4) -0.009(4) C C25 0.059(3) 0.041(2) 0.038(2) 0.000(2) -0.004(2) 0.000(2) C C26 0.063(3) 0.038(2) 0.044(2) -0.003(2) -0.008(2) 0.007(2) C C27 0.067(3) 0.037(2) 0.046(2) 0.001(2) -0.005(2) 0.005(2) C C28 0.036(2) 0.032(2) 0.042(2) -0.008(2) -0.002(2) 0.001(2) C C29 0.034(2) 0.034(2) 0.045(2) -0.007(2) -0.001(2) -0.002(2) C C30 0.053(3) 0.038(2) 0.048(3) 0.003(2) -0.001(2) -0.001(2) C C31 0.061(3) 0.040(2) 0.052(3) 0.005(2) 0.009(2) -0.002(2) C C32 0.061(3) 0.051(3) 0.041(2) -0.008(2) 0.006(2) -0.008(2) C C33 0.063(3) 0.051(3) 0.045(3) 0.006(2) -0.011(2) -0.002(2) C C34 0.056(3) 0.041(2) 0.045(2) 0.008(2) -0.009(2) -0.006(2) C C35 0.122(5) 0.056(3) 0.045(3) 0.011(3) -0.013(3) 0.007(2) C C36 0.199(8) 0.086(4) 0.044(3) 0.027(5) -0.017(4) -0.012(3) C Sb 0.0649(5) 0.074(2) 0.0505(7) -0.0089(2) -0.0098(2) -0.0104(2) Sb F1 0.0933(9) 0.154(2) 0.088(1) -0.029(1) -0.0259(9) -0.046(1) F F2 0.0783(9) 0.207(3) 0.075(2) 0.006(1) 0.0067(8) -0.030(1) F F3 0.118(2) 0.120(2) 0.116(2) -0.005(1) -0.021(1) 0.044(1) F F4 0.117(1) 0.161(2) 0.139(2) -0.053(2) -0.032(1) -0.057(2) F F5 0.0899(8) 0.166(2) 0.090(2) 0.022(1) -0.0012(9) -0.050(1) F F6 0.161(3) 0.135(2) 0.177(3) -0.019(1) -0.025(2) 0.079(2) F # MOLECULAR GEOMETRY 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 Cu Cl 2.200(1) 1_555 1_555 no Cu N1 2.063(3) 1_555 1_555 no Cu N3 2.062(3) 1_555 1_555 no Cu N5 2.034(3) 1_555 1_555 no Cu N7 2.296(3) 1_555 1_555 no O1 C8 1.361(5) 1_555 1_555 no O1 C12 1.410(7) 1_555 1_555 no O2 C20 1.369(5) 1_555 1_555 no O2 C24 1.406(7) 1_555 1_555 no O3 C32 1.363(5) 1_555 1_555 no O3 C36 1.396(7) 1_555 1_555 no N1 N2 1.368(4) 1_555 1_555 no N1 C4 1.345(5) 1_555 1_555 no N2 C1 1.465(5) 1_555 1_555 no N2 C2 1.346(5) 1_555 1_555 no N3 N4 1.356(4) 1_555 1_555 no N3 C16 1.346(5) 1_555 1_555 no N4 C13 1.453(5) 1_555 1_555 no N4 C14 1.352(5) 1_555 1_555 no N5 N6 1.353(4) 1_555 1_555 no N5 C28 1.340(5) 1_555 1_555 no N6 C25 1.465(5) 1_555 1_555 no N6 C26 1.343(5) 1_555 1_555 no N7 C1 1.453(5) 1_555 1_555 no N7 C13 1.461(5) 1_555 1_555 no N7 C25 1.454(5) 1_555 1_555 no C2 C3 1.355(6) 1_555 1_555 no C2 C11 1.487(6) 1_555 1_555 no C3 C4 1.404(5) 1_555 1_555 no C4 C5 1.462(6) 1_555 1_555 no C5 C6 1.400(5) 1_555 1_555 no C5 C10 1.393(6) 1_555 1_555 no C6 C7 1.361(6) 1_555 1_555 no C7 C8 1.377(7) 1_555 1_555 no C8 C9 1.394(6) 1_555 1_555 no C9 C10 1.380(6) 1_555 1_555 no C14 C15 1.372(6) 1_555 1_555 no C14 C23 1.483(6) 1_555 1_555 no C15 C16 1.385(6) 1_555 1_555 no C16 C17 1.457(6) 1_555 1_555 no C17 C18 1.398(6) 1_555 1_555 no C17 C22 1.388(6) 1_555 1_555 no C18 C19 1.387(6) 1_555 1_555 no C19 C20 1.382(6) 1_555 1_555 no C20 C21 1.382(7) 1_555 1_555 no C21 C22 1.377(6) 1_555 1_555 no C26 C27 1.359(6) 1_555 1_555 no C26 C35 1.483(6) 1_555 1_555 no C27 C28 1.396(5) 1_555 1_555 no C28 C29 1.463(5) 1_555 1_555 no C29 C30 1.401(5) 1_555 1_555 no C29 C34 1.384(5) 1_555 1_555 no C30 C31 1.355(6) 1_555 1_555 no C31 C32 1.384(6) 1_555 1_555 no C32 C33 1.378(6) 1_555 1_555 no C33 C34 1.381(6) 1_555 1_555 no Sb F1 1.845(1) 1_555 1_555 no 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 Cl Cu N1 92.5(1) 1_555 1_555 1_555 no Cl Cu N3 94.0(1) 1_555 1_555 1_555 no Cl Cu N5 167.8(1) 1_555 1_555 1_555 no Cl Cu N7 113.0(1) 1_555 1_555 1_555 no N1 Cu N3 158.7(1) 1_555 1_555 1_555 no N1 Cu N5 88.3(1) 1_555 1_555 1_555 no N1 Cu N7 79.8(1) 1_555 1_555 1_555 no N3 Cu N5 89.7(1) 1_555 1_555 1_555 no N3 Cu N7 79.0(1) 1_555 1_555 1_555 no N5 Cu N7 79.1(1) 1_555 1_555 1_555 no C8 O1 C12 118.6(4) 1_555 1_555 1_555 no C20 O2 C24 118.3(4) 1_555 1_555 1_555 no C32 O3 C36 118.1(4) 1_555 1_555 1_555 no Cu N1 N2 110.4(2) 1_555 1_555 1_555 no Cu N1 C4 142.2(3) 1_555 1_555 1_555 no N2 N1 C4 105.3(3) 1_555 1_555 1_555 no N1 N2 C1 117.8(3) 1_555 1_555 1_555 no N1 N2 C2 111.8(3) 1_555 1_555 1_555 no C1 N2 C2 128.9(4) 1_555 1_555 1_555 no Cu N3 N4 110.9(2) 1_555 1_555 1_555 no Cu N3 C16 138.9(3) 1_555 1_555 1_555 no N4 N3 C16 105.6(3) 1_555 1_555 1_555 no N3 N4 C13 118.2(3) 1_555 1_555 1_555 no N3 N4 C14 111.8(3) 1_555 1_555 1_555 no C13 N4 C14 129.6(3) 1_555 1_555 1_555 no Cu N5 N6 114.5(2) 1_555 1_555 1_555 no Cu N5 C28 137.9(3) 1_555 1_555 1_555 no N6 N5 C28 105.8(3) 1_555 1_555 1_555 no N5 N6 C25 122.8(3) 1_555 1_555 1_555 no N5 N6 C26 111.7(3) 1_555 1_555 1_555 no C25 N6 C26 125.0(3) 1_555 1_555 1_555 no Cu N7 C1 100.1(2) 1_555 1_555 1_555 no Cu N7 C13 100.3(2) 1_555 1_555 1_555 no Cu N7 C25 109.4(2) 1_555 1_555 1_555 no C1 N7 C13 115.6(3) 1_555 1_555 1_555 no C1 N7 C25 114.5(3) 1_555 1_555 1_555 no C13 N7 C25 114.6(3) 1_555 1_555 1_555 no N2 C1 N7 107.3(3) 1_555 1_555 1_555 no N2 C2 C3 106.5(4) 1_555 1_555 1_555 no N2 C2 C11 123.4(4) 1_555 1_555 1_555 no C3 C2 C11 130.0(4) 1_555 1_555 1_555 no C2 C3 C4 107.4(4) 1_555 1_555 1_555 no N1 C4 C3 109.1(4) 1_555 1_555 1_555 no N1 C4 C5 124.2(3) 1_555 1_555 1_555 no C3 C4 C5 126.7(4) 1_555 1_555 1_555 no C4 C5 C6 120.0(4) 1_555 1_555 1_555 no C4 C5 C10 122.9(4) 1_555 1_555 1_555 no C6 C5 C10 117.0(4) 1_555 1_555 1_555 no C5 C6 C7 121.8(4) 1_555 1_555 1_555 no C6 C7 C8 120.5(4) 1_555 1_555 1_555 no O1 C8 C7 116.7(4) 1_555 1_555 1_555 no O1 C8 C9 123.8(5) 1_555 1_555 1_555 no C7 C8 C9 119.5(4) 1_555 1_555 1_555 no C8 C9 C10 119.5(4) 1_555 1_555 1_555 no C5 C10 C9 121.7(4) 1_555 1_555 1_555 no N4 C13 N7 106.2(3) 1_555 1_555 1_555 no N4 C14 C15 105.8(4) 1_555 1_555 1_555 no N4 C14 C23 123.3(4) 1_555 1_555 1_555 no C15 C14 C23 131.0(4) 1_555 1_555 1_555 no C14 C15 C16 107.3(4) 1_555 1_555 1_555 no N3 C16 C15 109.4(4) 1_555 1_555 1_555 no N3 C16 C17 123.1(3) 1_555 1_555 1_555 no C15 C16 C17 127.4(4) 1_555 1_555 1_555 no C16 C17 C18 121.2(4) 1_555 1_555 1_555 no C16 C17 C22 120.7(4) 1_555 1_555 1_555 no C18 C17 C22 118.0(4) 1_555 1_555 1_555 no C17 C18 C19 120.8(4) 1_555 1_555 1_555 no C18 C19 C20 119.9(4) 1_555 1_555 1_555 no O2 C20 C19 123.8(5) 1_555 1_555 1_555 no O2 C20 C21 116.3(4) 1_555 1_555 1_555 no C19 C20 C21 119.9(4) 1_555 1_555 1_555 no C20 C21 C22 120.1(4) 1_555 1_555 1_555 no C17 C22 C21 121.3(4) 1_555 1_555 1_555 no N6 C25 N7 111.1(3) 1_555 1_555 1_555 no N6 C26 C27 106.5(3) 1_555 1_555 1_555 no N6 C26 C35 122.4(4) 1_555 1_555 1_555 no C27 C26 C35 131.0(4) 1_555 1_555 1_555 no C26 C27 C28 106.9(4) 1_555 1_555 1_555 no N5 C28 C27 109.1(3) 1_555 1_555 1_555 no N5 C28 C29 123.1(3) 1_555 1_555 1_555 no C27 C28 C29 127.8(3) 1_555 1_555 1_555 no C28 C29 C30 119.9(3) 1_555 1_555 1_555 no C28 C29 C34 123.0(3) 1_555 1_555 1_555 no C30 C29 C34 117.1(4) 1_555 1_555 1_555 no C29 C30 C31 121.0(4) 1_555 1_555 1_555 no C30 C31 C32 121.0(4) 1_555 1_555 1_555 no O3 C32 C31 116.2(4) 1_555 1_555 1_555 no O3 C32 C33 124.2(4) 1_555 1_555 1_555 no C31 C32 C33 119.6(4) 1_555 1_555 1_555 no C32 C33 C34 119.0(4) 1_555 1_555 1_555 no C29 C34 C33 122.3(4) 1_555 1_555 1_555 no F1 Sb F2 90.0 1_555 1_555 1_555 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cl Cu N1 N2 109.1(2) 1_555 1_555 1_555 1_555 no Cl Cu N1 C4 -90.9(4) 1_555 1_555 1_555 1_555 no N3 Cu N1 N2 1.4(5) 1_555 1_555 1_555 1_555 no N3 Cu N1 C4 161.4(4) 1_555 1_555 1_555 1_555 no N5 Cu N1 N2 -83.1(2) 1_555 1_555 1_555 1_555 no N5 Cu N1 C4 76.9(4) 1_555 1_555 1_555 1_555 no N7 Cu N1 N2 -3.9(2) 1_555 1_555 1_555 1_555 no N7 Cu N1 C4 156.1(4) 1_555 1_555 1_555 1_555 no Cl Cu N3 N4 -108.5(2) 1_555 1_555 1_555 1_555 no Cl Cu N3 C16 100.1(4) 1_555 1_555 1_555 1_555 no N1 Cu N3 N4 -1.1(5) 1_555 1_555 1_555 1_555 no N1 Cu N3 C16 -152.6(4) 1_555 1_555 1_555 1_555 no N5 Cu N3 N4 83.2(2) 1_555 1_555 1_555 1_555 no N5 Cu N3 C16 -68.3(4) 1_555 1_555 1_555 1_555 no N7 Cu N3 N4 4.2(2) 1_555 1_555 1_555 1_555 no N7 Cu N3 C16 -147.2(4) 1_555 1_555 1_555 1_555 no Cl Cu N5 N6 164.3(3) 1_555 1_555 1_555 1_555 no Cl Cu N5 C28 2.3(7) 1_555 1_555 1_555 1_555 no N1 Cu N5 N6 70.8(2) 1_555 1_555 1_555 1_555 no N1 Cu N5 C28 -91.2(4) 1_555 1_555 1_555 1_555 no N3 Cu N5 N6 -88.0(2) 1_555 1_555 1_555 1_555 no N3 Cu N5 C28 110.0(4) 1_555 1_555 1_555 1_555 no N7 Cu N5 N6 -9.1(2) 1_555 1_555 1_555 1_555 no N7 Cu N5 C28 -171.2(4) 1_555 1_555 1_555 1_555 no Cl Cu N7 C1 -58.9(2) 1_555 1_555 1_555 1_555 no Cl Cu N7 C13 59.7(2) 1_555 1_555 1_555 1_555 no Cl Cu N7 C25 -179.5(2) 1_555 1_555 1_555 1_555 no N1 Cu N7 C1 29.4(2) 1_555 1_555 1_555 1_555 no N1 Cu N7 C13 148.0(2) 1_555 1_555 1_555 1_555 no N1 Cu N7 C25 -91.2(2) 1_555 1_555 1_555 1_555 no N3 Cu N7 C1 -148.6(2) 1_555 1_555 1_555 1_555 no N3 Cu N7 C13 -30.0(2) 1_555 1_555 1_555 1_555 no N3 Cu N7 C25 90.7(2) 1_555 1_555 1_555 1_555 no N5 Cu N7 C1 119.6(2) 1_555 1_555 1_555 1_555 no N5 Cu N7 C13 -121.8(2) 1_555 1_555 1_555 1_555 no N5 Cu N7 C25 -1.0(2) 1_555 1_555 1_555 1_555 no C12 O1 C8 C7 -158.1(5) 1_555 1_555 1_555 1_555 no C12 O1 C8 C9 20.9(8) 1_555 1_555 1_555 1_555 no C24 O2 C20 C19 -9.4(7) 1_555 1_555 1_555 1_555 no C24 O2 C20 C21 170.2(5) 1_555 1_555 1_555 1_555 no C36 O3 C32 C31 179.7(5) 1_555 1_555 1_555 1_555 no C36 O3 C32 C33 -0.1(8) 1_555 1_555 1_555 1_555 no Cu N1 N2 C1 -24.9(4) 1_555 1_555 1_555 1_555 no Cu N1 N2 C2 167.8(3) 1_555 1_555 1_555 1_555 no C4 N1 N2 C1 167.6(3) 1_555 1_555 1_555 1_555 no C4 N1 N2 C2 0.4(4) 1_555 1_555 1_555 1_555 no Cu N1 C4 C3 -160.9(3) 1_555 1_555 1_555 1_555 no Cu N1 C4 C5 19.7(6) 1_555 1_555 1_555 1_555 no N2 N1 C4 C3 -0.3(4) 1_555 1_555 1_555 1_555 no N2 N1 C4 C5 -179.7(3) 1_555 1_555 1_555 1_555 no N1 N2 C1 N7 54.2(4) 1_555 1_555 1_555 1_555 no C2 N2 C1 N7 -141.1(4) 1_555 1_555 1_555 1_555 no N1 N2 C2 C3 -0.2(4) 1_555 1_555 1_555 1_555 no N1 N2 C2 C11 -176.8(4) 1_555 1_555 1_555 1_555 no C1 N2 C2 C3 -165.7(4) 1_555 1_555 1_555 1_555 no C1 N2 C2 C11 17.7(6) 1_555 1_555 1_555 1_555 no Cu N3 N4 C13 25.5(4) 1_555 1_555 1_555 1_555 no Cu N3 N4 C14 -161.3(3) 1_555 1_555 1_555 1_555 no C16 N3 N4 C13 -173.6(3) 1_555 1_555 1_555 1_555 no C16 N3 N4 C14 -0.4(4) 1_555 1_555 1_555 1_555 no Cu N3 C16 C15 151.9(3) 1_555 1_555 1_555 1_555 no Cu N3 C16 C17 -32.0(6) 1_555 1_555 1_555 1_555 no N4 N3 C16 C15 -0.4(4) 1_555 1_555 1_555 1_555 no N4 N3 C16 C17 175.7(3) 1_555 1_555 1_555 1_555 no N3 N4 C13 N7 -54.8(4) 1_555 1_555 1_555 1_555 no C14 N4 C13 N7 133.4(4) 1_555 1_555 1_555 1_555 no N3 N4 C14 C15 1.0(5) 1_555 1_555 1_555 1_555 no N3 N4 C14 C23 -178.1(4) 1_555 1_555 1_555 1_555 no C13 N4 C14 C15 173.2(4) 1_555 1_555 1_555 1_555 no C13 N4 C14 C23 -5.9(7) 1_555 1_555 1_555 1_555 no Cu N5 N6 C25 19.8(4) 1_555 1_555 1_555 1_555 no Cu N5 N6 C26 -168.3(3) 1_555 1_555 1_555 1_555 no C28 N5 N6 C25 -172.6(3) 1_555 1_555 1_555 1_555 no C28 N5 N6 C26 -0.8(4) 1_555 1_555 1_555 1_555 no Cu N5 C28 C27 163.7(3) 1_555 1_555 1_555 1_555 no Cu N5 C28 C29 -17.0(6) 1_555 1_555 1_555 1_555 no N6 N5 C28 C27 0.7(4) 1_555 1_555 1_555 1_555 no N6 N5 C28 C29 -180.0(3) 1_555 1_555 1_555 1_555 no N5 N6 C25 N7 -20.2(5) 1_555 1_555 1_555 1_555 no C26 N6 C25 N7 169.0(3) 1_555 1_555 1_555 1_555 no N5 N6 C26 C27 0.5(5) 1_555 1_555 1_555 1_555 no N5 N6 C26 C35 -177.4(4) 1_555 1_555 1_555 1_555 no C25 N6 C26 C27 172.1(4) 1_555 1_555 1_555 1_555 no C25 N6 C26 C35 -5.8(7) 1_555 1_555 1_555 1_555 no Cu N7 C1 N2 -48.1(3) 1_555 1_555 1_555 1_555 no C13 N7 C1 N2 -154.8(3) 1_555 1_555 1_555 1_555 no C25 N7 C1 N2 68.7(4) 1_555 1_555 1_555 1_555 no Cu N7 C13 N4 48.8(3) 1_555 1_555 1_555 1_555 no C1 N7 C13 N4 155.3(3) 1_555 1_555 1_555 1_555 no C25 N7 C13 N4 -68.2(4) 1_555 1_555 1_555 1_555 no Cu N7 C25 N6 10.0(4) 1_555 1_555 1_555 1_555 no C1 N7 C25 N6 -101.4(4) 1_555 1_555 1_555 1_555 no C13 N7 C25 N6 121.7(4) 1_555 1_555 1_555 1_555 no N2 C2 C3 C4 0.0(5) 1_555 1_555 1_555 1_555 no C11 C2 C3 C4 176.2(4) 1_555 1_555 1_555 1_555 no C2 C3 C4 N1 0.2(5) 1_555 1_555 1_555 1_555 no C2 C3 C4 C5 179.6(4) 1_555 1_555 1_555 1_555 no N1 C4 C5 C6 -175.7(4) 1_555 1_555 1_555 1_555 no N1 C4 C5 C10 7.1(6) 1_555 1_555 1_555 1_555 no C3 C4 C5 C6 5.0(6) 1_555 1_555 1_555 1_555 no C3 C4 C5 C10 -172.2(4) 1_555 1_555 1_555 1_555 no C4 C5 C6 C7 -176.0(4) 1_555 1_555 1_555 1_555 no C10 C5 C6 C7 1.3(6) 1_555 1_555 1_555 1_555 no C4 C5 C10 C9 176.6(4) 1_555 1_555 1_555 1_555 no C6 C5 C10 C9 -0.6(7) 1_555 1_555 1_555 1_555 no C5 C6 C7 C8 -1.1(7) 1_555 1_555 1_555 1_555 no C6 C7 C8 O1 179.2(4) 1_555 1_555 1_555 1_555 no C6 C7 C8 C9 0.1(7) 1_555 1_555 1_555 1_555 no O1 C8 C9 C10 -178.4(4) 1_555 1_555 1_555 1_555 no C7 C8 C9 C10 0.7(7) 1_555 1_555 1_555 1_555 no C8 C9 C10 C5 -0.4(8) 1_555 1_555 1_555 1_555 no N4 C14 C15 C16 -1.2(5) 1_555 1_555 1_555 1_555 no C23 C14 C15 C16 177.8(5) 1_555 1_555 1_555 1_555 no C14 C15 C16 N3 1.0(5) 1_555 1_555 1_555 1_555 no C14 C15 C16 C17 -174.8(4) 1_555 1_555 1_555 1_555 no N3 C16 C17 C18 -37.6(6) 1_555 1_555 1_555 1_555 no N3 C16 C17 C22 145.5(4) 1_555 1_555 1_555 1_555 no C15 C16 C17 C18 137.7(4) 1_555 1_555 1_555 1_555 no C15 C16 C17 C22 -39.2(6) 1_555 1_555 1_555 1_555 no C16 C17 C18 C19 -175.6(4) 1_555 1_555 1_555 1_555 no C22 C17 C18 C19 1.3(6) 1_555 1_555 1_555 1_555 no C16 C17 C22 C21 176.5(4) 1_555 1_555 1_555 1_555 no C18 C17 C22 C21 -0.5(6) 1_555 1_555 1_555 1_555 no C17 C18 C19 C20 -1.3(7) 1_555 1_555 1_555 1_555 no C18 C19 C20 O2 179.9(4) 1_555 1_555 1_555 1_555 no C18 C19 C20 C21 0.3(7) 1_555 1_555 1_555 1_555 no O2 C20 C21 C22 -179.1(4) 1_555 1_555 1_555 1_555 no C19 C20 C21 C22 0.5(7) 1_555 1_555 1_555 1_555 no C20 C21 C22 C17 -0.4(7) 1_555 1_555 1_555 1_555 no N6 C26 C27 C28 0.0(5) 1_555 1_555 1_555 1_555 no C35 C26 C27 C28 177.6(5) 1_555 1_555 1_555 1_555 no C26 C27 C28 N5 -0.4(5) 1_555 1_555 1_555 1_555 no C26 C27 C28 C29 -179.7(4) 1_555 1_555 1_555 1_555 no N5 C28 C29 C30 175.2(3) 1_555 1_555 1_555 1_555 no N5 C28 C29 C34 -6.2(6) 1_555 1_555 1_555 1_555 no C27 C28 C29 C30 -5.7(6) 1_555 1_555 1_555 1_555 no C27 C28 C29 C34 172.9(4) 1_555 1_555 1_555 1_555 no C28 C29 C30 C31 179.8(4) 1_555 1_555 1_555 1_555 no C34 C29 C30 C31 1.1(6) 1_555 1_555 1_555 1_555 no C28 C29 C34 C33 -179.9(4) 1_555 1_555 1_555 1_555 no C30 C29 C34 C33 -1.2(6) 1_555 1_555 1_555 1_555 no C29 C30 C31 C32 -0.7(7) 1_555 1_555 1_555 1_555 no C30 C31 C32 O3 -179.4(4) 1_555 1_555 1_555 1_555 no C30 C31 C32 C33 0.4(7) 1_555 1_555 1_555 1_555 no O3 C32 C33 C34 179.2(4) 1_555 1_555 1_555 1_555 no C31 C32 C33 C34 -0.5(7) 1_555 1_555 1_555 1_555 no C32 C33 C34 C29 0.9(7) 1_555 1_555 1_555 1_555 no #===END data_COMPOUND3 # [LCu(H2O)][SbF6]2.MeOH _audit_creation_method 'RAELSPUB and manual entry' # CHEMICAL DATA _chemical_name_systematic ? _chemical_formula_moiety ? _chemical_formula_sum 'C37 H45 Cu1 F12 N7 O5 Sb2' _chemical_formula_iupac ? _chemical_formula_weight 1202.8 # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 11.044(7) _cell_length_b 14.300(5) _cell_length_c 28.578(20) _cell_angle_alpha 90 _cell_angle_beta 90.87(3) _cell_angle_gamma 90 _cell_volume 4513(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 9 _cell_measurement_theta_max 10 _cell_measurement_temperature 294 _exptl_crystal_description plate _exptl_crystal_colour ? _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.11 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.77 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2380.0 _exptl_absorpt_coefficient_mu 1.760 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(DeMeulenaer & Tompa, 1965)' _exptl_absorpt_correction_T-min 0.75 _exptl_absorpt_correction_T-max 0.85 # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_reflns_number 8350 _diffrn_reflns_av_R_equivalents 0.012 _diffrn_reflns_theta_max 25 _diffrn_reflns_h_min 0 _diffrn_reflns_h_max 13 _diffrn_reflns_k_min -17 _diffrn_reflns_k_max 0 _diffrn_reflns_l_min -34 _diffrn_reflns_l_max 34 _diffrn_standards_number 1 _diffrn_standards_interval_time 30min _diffrn_standards_decay_% 6 # REFINEMENT DATA _refine_special_details ? _reflns_number_total 7908 _reflns_number_gt 5291 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.048 _refine_ls_wR_factor_ref 0.077 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 5291 _refine_ls_number_parameters 501 _refine_ls_goodness_of_fit_ref 2.38 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0016F^2^]' _refine_ls_shift/su_max 0.105 _refine_diff_density_max 0.89 _refine_diff_density_min -0.95 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'International Tables for X-ray Crystallography, Vol. IV' # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_type_symbol Cu 0.19011(9) 0.23887(6) 0.35500(3) 0.0390(3) Uani Cu O1 0.6817(7) 0.5170(5) 0.4181(3) 0.082(2) Uani O O2 0.3174(6) 0.7008(4) 0.4107(3) 0.069(2) Uani O O3 0.1731(7) 0.6966(5) 0.3027(3) 0.087(2) Uani O N1 0.3191(6) 0.1660(4) 0.3899(2) 0.041(2) Uani N N2 0.2851(6) 0.0749(5) 0.3982(2) 0.049(2) Uani N N3 0.1003(6) 0.2803(4) 0.4109(2) 0.043(2) Uani N N4 0.0133(6) 0.2183(4) 0.4235(2) 0.044(2) Uani N N5 0.0375(6) 0.2626(5) 0.3170(2) 0.045(2) Uani N N6 -0.0412(6) 0.1892(5) 0.3205(2) 0.047(2) Uani N N7 0.0887(6) 0.1039(4) 0.3709(2) 0.043(2) Uani N C1 0.1862(8) 0.0345(5) 0.3725(3) 0.050(2) Uani C C2 0.3673(9) 0.0315(7) 0.4274(3) 0.057(2) Uani C C3 0.4539(10) 0.0974(7) 0.4389(3) 0.063(3) Uani C C4 0.4213(8) 0.1800(6) 0.4150(3) 0.053(2) Uani C C5 0.4873(8) 0.2700(6) 0.4175(3) 0.050(2) Uani C C6 0.5224(9) 0.3063(7) 0.4584(3) 0.062(3) Uani C C7 0.5897(9) 0.3903(7) 0.4626(3) 0.062(3) Uani C C8 0.6190(8) 0.4352(7) 0.4210(4) 0.062(3) Uani C C9 0.5831(9) 0.3988(7) 0.3789(4) 0.063(3) Uani C C10 0.5164(8) 0.3169(6) 0.3761(3) 0.055(2) Uani C C11 0.3531(11) -0.0671(7) 0.4411(4) 0.083(4) Uani C C12 0.7126(11) 0.5627(8) 0.4608(4) 0.090(4) Uani C C13 0.0295(8) 0.1166(5) 0.4149(3) 0.047(2) Uani C C14 -0.0718(8) 0.2581(6) 0.4499(3) 0.057(2) Uani C C15 -0.0415(9) 0.3517(6) 0.4531(3) 0.060(3) Uani C C16 0.0637(8) 0.3636(5) 0.4285(3) 0.043(2) Uani C C17 0.1338(8) 0.4499(5) 0.4223(3) 0.042(2) Uani C C18 0.2527(9) 0.4505(6) 0.4102(4) 0.066(3) Uani C C19 0.3174(9) 0.5327(6) 0.4067(4) 0.068(3) Uani C C20 0.2625(8) 0.6160(6) 0.4146(3) 0.048(2) Uani C C21 0.1447(9) 0.6178(6) 0.4271(3) 0.055(2) Uani C C22 0.0794(8) 0.5361(6) 0.4298(3) 0.054(2) Uani C C23 -0.1746(9) 0.2053(7) 0.4710(4) 0.077(3) Uani C C24 0.4297(12) 0.7031(8) 0.3883(5) 0.091(4) Uani C C25 0.0076(8) 0.0977(5) 0.3296(3) 0.050(2) Uani C C26 -0.1554(8) 0.2169(6) 0.3141(3) 0.055(2) Uani C C27 -0.1508(8) 0.3129(6) 0.3065(3) 0.055(2) Uani C C28 -0.0323(8) 0.3382(6) 0.3090(3) 0.047(2) Uani C C29 0.0187(8) 0.4317(6) 0.3051(3) 0.045(2) Uani C C30 0.1392(9) 0.4473(7) 0.2945(3) 0.064(3) Uani C C31 0.1879(9) 0.5356(7) 0.2942(4) 0.067(3) Uani C C32 0.1164(10) 0.6109(7) 0.3036(3) 0.064(3) Uani C C33 -0.0065(10) 0.5980(6) 0.3122(4) 0.073(3) Uani C C34 -0.0533(8) 0.5089(6) 0.3136(4) 0.062(3) Uani C C35 -0.2622(9) 0.1513(7) 0.3148(4) 0.076(3) Uani C C36 0.1062(14) 0.7767(7) 0.3172(5) 0.116(5) Uani C OW 0.2874(6) 0.2238(4) 0.2990(2) 0.062(2) Uani O MeO 0.2445(7) 0.2619(5) 0.2111(2) 0.080(2) Uani Me MeC 0.3186(12) 0.2012(10) 0.1862(4) 0.100(4) Uani Me SbA 0.1683(2) 0.1310(2) 0.5683(1) 0.067(3) Uani Sb F1A 0.1745(10) 0.0859(8) 0.6287(2) 0.231(6) Uani F F2A 0.1252(7) 0.2472(3) 0.5904(4) 0.156(6) Uani F F3A 0.0072(4) 0.0981(5) 0.5636(4) 0.165(5) Uani F F4A 0.1622(10) 0.1760(8) 0.5078(2) 0.226(8) Uani F F5A 0.2115(7) 0.0147(4) 0.5462(4) 0.231(9) Uani F F6A 0.3295(3) 0.1638(5) 0.5729(4) 0.145(3) Uani F SbA' 0.1806(7) 0.1271(5) 0.5642(3) 0.070(3) Uani Sb F1A' 0.0993(28) 0.0762(21) 0.6139(9) 0.182(6) Uani F F2A' 0.0698(27) 0.0741(20) 0.5233(11) 0.229(9) Uani F F3A' 0.2753(23) 0.0213(12) 0.5608(13) 0.241(7) Uani F F4A' 0.2620(30) 0.1781(22) 0.5144(8) 0.205(9) Uani F F5A' 0.2914(24) 0.1802(20) 0.6051(10) 0.170(4) Uani F F6A' 0.0859(20) 0.2330(12) 0.5676(13) 0.146(4) Uani F SbB 0.4566(1) -0.0383(0) 0.2747(0) 0.052(1) Uani Sb F1B 0.4053(3) -0.0923(2) 0.3295(1) 0.094(2) Uani F F2B 0.4616(3) 0.0769(2) 0.3037(1) 0.081(2) Uani F F3B 0.2978(2) -0.0172(2) 0.2569(1) 0.095(2) Uani F F4B 0.5079(3) 0.0157(2) 0.2199(1) 0.107(3) Uani F F5B 0.4516(3) -0.1534(2) 0.2457(1) 0.104(3) Uani F F6B 0.6154(2) -0.0594(2) 0.2925(1) 0.089(1) Uani F H1C1 0.2119 0.0186 0.3401 0.050 Uani H H2C1 0.1579 -0.0235 0.3886 0.050 Uani H HC3 0.5258 0.0883 0.4601 0.063 Uani H HC6 0.5002 0.2726 0.4877 0.062 Uani H HC7 0.6148 0.4160 0.4938 0.062 Uani H HC9 0.6053 0.4320 0.3495 0.063 Uani H HC10 0.4894 0.2916 0.3451 0.055 Uani H H1C11 0.4217 -0.0856 0.4624 0.083 Uani H H2C11 0.2748 -0.0751 0.4577 0.083 Uani H H3C11 0.3532 -0.1074 0.4125 0.083 Uani H H1C12 0.7581 0.6214 0.4540 0.090 Uani H H2C12 0.6370 0.5783 0.4780 0.090 Uani H H3C12 0.7643 0.5204 0.4806 0.090 Uani H H1C13 0.0803 0.0887 0.4406 0.047 Uani H H2C13 -0.0514 0.0851 0.4138 0.047 Uani H HC15 -0.0873 0.4013 0.4700 0.060 Uani H HC18 0.2942 0.3898 0.4037 0.066 Uani H HC19 0.4050 0.5309 0.3983 0.068 Uani H HC21 0.1050 0.6789 0.4343 0.055 Uani H HC22 -0.0086 0.5387 0.4374 0.054 Uani H H1C23 -0.2263 0.2493 0.4891 0.077 Uani H H2C23 -0.2244 0.1757 0.4455 0.077 Uani H H3C23 -0.1418 0.1557 0.4923 0.077 Uani H H1C24 0.4605 0.7689 0.3877 0.091 Uani H H2C24 0.4889 0.6626 0.4058 0.091 Uani H H3C24 0.4198 0.6796 0.3555 0.091 Uani H H1C25 -0.0598 0.0529 0.3360 0.050 Uani H H2C25 0.0540 0.0756 0.3020 0.050 Uani H HC27 -0.2214 0.3553 0.3005 0.055 Uani H HC30 0.1919 0.3927 0.2869 0.064 Uani H HC31 0.2755 0.5447 0.2872 0.067 Uani H HC33 -0.0603 0.6532 0.3173 0.073 Uani H HC34 -0.1408 0.4998 0.3209 0.062 Uani H H1C35 -0.3385 0.1876 0.3093 0.076 Uani H H2C35 -0.2533 0.1033 0.2896 0.076 Uani H H3C35 -0.2655 0.1196 0.3459 0.076 Uani H H1C36 0.1581 0.8337 0.3148 0.116 Uani H H2C36 0.0327 0.7842 0.2966 0.116 Uani H H3C36 0.0808 0.7683 0.3504 0.116 Uani H H1OW 0.2752 0.2295 0.2644 0.062 Uani H H2OW 0.3710 0.1973 0.2972 0.062 Uani H H1MeC 0.3087 0.2136 0.1519 0.100 Uani H H2MeC 0.4051 0.2114 0.1958 0.100 Uani H H3MeC 0.2953 0.1351 0.1930 0.100 Uani H HMeO 0.2683 0.3281 0.2048 0.080 Uani H 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 _atom_site_aniso_type_symbol Cu 0.0375(5) 0.0360(5) 0.0438(6) 0.0022(4) 0.0065(4) -0.0015(4) Cu O1 0.082(5) 0.065(5) 0.100(6) -0.015(4) -0.002(5) -0.016(4) O O2 0.067(5) 0.043(4) 0.095(5) -0.014(3) 0.012(4) -0.004(3) O O3 0.094(6) 0.047(4) 0.120(6) -0.013(4) 0.029(5) 0.000(4) O N1 0.039(4) 0.038(4) 0.047(4) 0.002(3) -0.001(3) 0.007(3) N N2 0.049(4) 0.041(4) 0.056(5) 0.003(4) 0.007(4) 0.006(3) N N3 0.045(4) 0.039(4) 0.045(4) -0.001(3) 0.008(3) -0.007(3) N N4 0.044(4) 0.034(4) 0.054(4) -0.002(3) 0.016(4) -0.004(3) N N5 0.042(4) 0.043(4) 0.051(4) -0.003(3) 0.001(3) -0.003(3) N N6 0.043(4) 0.043(4) 0.054(5) -0.003(3) -0.004(3) -0.006(3) N N7 0.042(4) 0.031(3) 0.057(5) 0.000(3) 0.012(4) -0.005(3) N C1 0.055(5) 0.032(4) 0.064(6) -0.003(4) 0.006(5) -0.002(4) C C2 0.068(6) 0.055(6) 0.050(6) 0.010(5) 0.006(5) 0.011(5) C C3 0.078(7) 0.056(6) 0.054(6) 0.020(6) -0.010(5) 0.010(5) C C4 0.052(6) 0.047(5) 0.059(6) 0.008(4) 0.006(5) -0.002(4) C C5 0.039(5) 0.054(5) 0.057(6) 0.005(4) -0.007(4) 0.002(5) C C6 0.053(6) 0.067(6) 0.064(7) 0.009(5) -0.004(5) 0.004(5) C C7 0.066(7) 0.063(6) 0.056(6) 0.000(5) -0.011(5) -0.006(5) C C8 0.041(5) 0.058(6) 0.086(8) 0.006(5) -0.006(5) -0.008(6) C C9 0.059(6) 0.059(6) 0.070(7) -0.004(5) 0.011(5) -0.002(5) C C10 0.058(6) 0.058(6) 0.049(6) 0.000(5) 0.005(5) -0.005(5) C C11 0.115(9) 0.055(6) 0.078(8) 0.019(6) 0.000(7) 0.026(5) C C12 0.086(9) 0.075(8) 0.107(9) -0.003(7) -0.017(7) -0.003(7) C C13 0.055(6) 0.041(5) 0.045(5) -0.006(4) 0.013(4) -0.004(4) C C14 0.055(6) 0.046(5) 0.070(6) 0.004(5) 0.028(5) -0.002(5) C C15 0.067(6) 0.045(5) 0.070(6) -0.002(5) 0.031(5) -0.017(5) C C16 0.050(5) 0.038(4) 0.040(5) 0.004(4) 0.007(4) -0.007(4) C C17 0.052(5) 0.037(5) 0.038(5) 0.002(4) 0.000(4) -0.009(4) C C18 0.053(6) 0.041(5) 0.105(8) 0.007(4) 0.025(6) -0.012(5) C C19 0.056(6) 0.043(5) 0.104(8) 0.003(5) 0.018(6) 0.000(5) C C20 0.058(6) 0.039(5) 0.047(5) -0.004(4) -0.003(4) -0.002(4) C C21 0.059(6) 0.046(5) 0.061(6) 0.007(5) 0.006(5) -0.008(4) C C22 0.056(6) 0.041(5) 0.064(6) -0.001(5) 0.010(5) 0.007(4) C C23 0.068(7) 0.061(7) 0.104(9) -0.009(5) 0.038(6) -0.012(6) C C24 0.097(9) 0.065(7) 0.112(9) -0.016(7) 0.018(8) -0.004(7) C C25 0.052(6) 0.030(4) 0.068(6) -0.006(4) 0.002(5) -0.013(4) C C26 0.042(5) 0.063(6) 0.059(6) -0.003(5) 0.001(4) -0.013(5) C C27 0.050(6) 0.056(6) 0.059(6) 0.006(5) -0.008(5) -0.006(5) C C28 0.043(5) 0.055(5) 0.044(5) 0.008(4) -0.002(4) -0.004(4) C C29 0.053(5) 0.047(5) 0.035(5) 0.003(4) -0.010(4) 0.004(4) C C30 0.070(7) 0.056(6) 0.065(6) 0.016(5) 0.011(5) 0.014(5) C C31 0.065(7) 0.055(6) 0.081(7) 0.005(6) 0.009(6) 0.015(5) C C32 0.081(8) 0.057(6) 0.053(6) -0.001(6) 0.004(5) 0.004(5) C C33 0.064(7) 0.044(6) 0.110(9) 0.008(5) 0.007(6) -0.012(6) C C34 0.050(6) 0.052(5) 0.083(7) 0.009(5) -0.006(5) -0.008(5) C C35 0.043(5) 0.077(7) 0.107(9) -0.013(5) -0.009(6) -0.013(6) C C36 0.144(9) 0.044(6) 0.163(9) -0.005(7) 0.071(9) 0.006(7) C OW 0.058(4) 0.081(4) 0.047(4) 0.023(4) 0.017(3) 0.004(3) O MeO 0.098(6) 0.074(5) 0.069(5) 0.011(4) 0.017(4) 0.016(4) Me MeC 0.105(9) 0.111(9) 0.084(9) 0.009(9) -0.001(8) -0.001(8) Me SbA 0.071(2) 0.054(4) 0.076(5) -0.0128(8) 0.001(1) -0.0031(6) Sb F1A 0.258(9) 0.292(9) 0.144(7) -0.026(9) -0.010(6) 0.133(6) F F2A 0.125(5) 0.079(4) 0.264(9) -0.014(3) 0.054(6) -0.063(3) F F3A 0.082(4) 0.131(7) 0.282(9) -0.042(3) -0.008(4) -0.031(7) F F4A 0.267(9) 0.332(9) 0.080(4) -0.045(9) -0.015(6) 0.054(4) F F5A 0.173(8) 0.091(4) 0.432(9) -0.021(4) 0.090(9) -0.111(5) F F6A 0.069(2) 0.117(6) 0.248(9) -0.019(1) -0.005(2) -0.008(6) F SbA' 0.073(2) 0.056(4) 0.080(5) -0.0129(7) 0.003(1) -0.0066(8) Sb F1A' 0.190(8) 0.173(6) 0.185(9) -0.033(8) 0.061(6) 0.088(7) F F2A' 0.198(9) 0.272(9) 0.215(9) -0.080(9) -0.052(8) -0.127(9) F F3A' 0.143(6) 0.078(4) 0.503(9) 0.022(4) 0.074(9) -0.024(7) F F4A' 0.231(9) 0.252(9) 0.134(6) -0.047(9) 0.094(7) 0.023(8) F F5A' 0.128(4) 0.205(9) 0.173(9) -0.040(5) -0.070(5) -0.028(7) F F6A' 0.097(4) 0.074(4) 0.268(9) 0.011(3) 0.013(5) 0.021(4) F SbB 0.045(1) 0.054(1) 0.057(2) -0.0007(5) 0.0026(3) -0.0101(3) Sb F1B 0.098(3) 0.101(2) 0.085(3) -0.010(2) 0.021(2) 0.019(2) F F2B 0.075(2) 0.062(2) 0.106(3) -0.0012(8) 0.004(2) -0.030(1) F F3B 0.055(2) 0.098(3) 0.132(4) 0.002(1) -0.026(1) -0.007(2) F F4B 0.122(3) 0.129(3) 0.071(2) -0.009(3) 0.024(2) 0.014(2) F F5B 0.102(3) 0.078(2) 0.133(4) -0.004(2) 0.004(3) -0.052(2) F F6B 0.048(1) 0.086(3) 0.132(4) 0.008(1) -0.009(1) -0.007(2) F # MOLECULAR GEOMETRY 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 Cu N1 2.017(6) 1_555 1_555 no Cu N3 1.983(6) 1_555 1_555 no Cu N5 2.020(7) 1_555 1_555 no Cu N7 2.280(6) 1_555 1_555 no Cu OW 1.952(6) 1_555 1_555 no O1 C8 1.363(11) 1_555 1_555 no O1 C12 1.421(13) 1_555 1_555 no O2 C20 1.360(9) 1_555 1_555 no O2 C24 1.405(13) 1_555 1_555 no O3 C32 1.377(11) 1_555 1_555 no O3 C36 1.429(13) 1_555 1_555 no N1 N2 1.377(9) 1_555 1_555 no N1 C4 1.343(10) 1_555 1_555 no N2 C1 1.428(11) 1_555 1_555 no N2 C2 1.374(11) 1_555 1_555 no N3 N4 1.359(8) 1_555 1_555 no N3 C16 1.358(9) 1_555 1_555 no N4 C13 1.486(9) 1_555 1_555 no N4 C14 1.341(10) 1_555 1_555 no N5 N6 1.367(9) 1_555 1_555 no N5 C28 1.346(10) 1_555 1_555 no N6 C25 1.437(10) 1_555 1_555 no N6 C26 1.332(10) 1_555 1_555 no N7 C1 1.465(10) 1_555 1_555 no N7 C13 1.438(10) 1_555 1_555 no N7 C25 1.472(10) 1_555 1_555 no C2 C3 1.378(13) 1_555 1_555 no C2 C11 1.471(13) 1_555 1_555 no C3 C4 1.408(12) 1_555 1_555 no C4 C5 1.480(12) 1_555 1_555 no C5 C6 1.331(12) 1_555 1_555 no C5 C10 1.402(12) 1_555 1_555 no C6 C7 1.416(13) 1_555 1_555 no C7 C8 1.393(13) 1_555 1_555 no C8 C9 1.364(13) 1_555 1_555 no C9 C10 1.386(12) 1_555 1_555 no C14 C15 1.381(11) 1_555 1_555 no C14 C23 1.498(12) 1_555 1_555 no C15 C16 1.376(11) 1_555 1_555 no C16 C17 1.470(11) 1_555 1_555 no C17 C18 1.363(12) 1_555 1_555 no C17 C22 1.390(11) 1_555 1_555 no C18 C19 1.381(12) 1_555 1_555 no C19 C20 1.357(11) 1_555 1_555 no C20 C21 1.354(12) 1_555 1_555 no C21 C22 1.377(11) 1_555 1_555 no C26 C27 1.391(12) 1_555 1_555 no C26 C35 1.506(12) 1_555 1_555 no C27 C28 1.359(12) 1_555 1_555 no C28 C29 1.456(11) 1_555 1_555 no C29 C30 1.386(12) 1_555 1_555 no C29 C34 1.384(11) 1_555 1_555 no C30 C31 1.373(13) 1_555 1_555 no C31 C32 1.364(13) 1_555 1_555 no C32 C33 1.396(14) 1_555 1_555 no C33 C34 1.375(13) 1_555 1_555 no MeO MeC 1.397(14) 1_555 1_555 no SbA F1A 1.844(2) 1_555 1_555 no 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 N1 Cu N3 96.5(3) 1_555 1_555 1_555 no N1 Cu N5 158.5(3) 1_555 1_555 1_555 no N1 Cu N7 79.0(2) 1_555 1_555 1_555 no N1 Cu OW 87.4(3) 1_555 1_555 1_555 no N3 Cu N5 87.7(3) 1_555 1_555 1_555 no N3 Cu N7 80.8(2) 1_555 1_555 1_555 no N3 Cu OW 168.8(3) 1_555 1_555 1_555 no N5 Cu N7 80.8(3) 1_555 1_555 1_555 no N5 Cu OW 92.4(3) 1_555 1_555 1_555 no N7 Cu OW 110.3(2) 1_555 1_555 1_555 no C8 O1 C12 117.3(9) 1_555 1_555 1_555 no C20 O2 C24 117.2(8) 1_555 1_555 1_555 no C32 O3 C36 118.1(9) 1_555 1_555 1_555 no Cu N1 N2 112.4(5) 1_555 1_555 1_555 no Cu N1 C4 140.3(6) 1_555 1_555 1_555 no N2 N1 C4 106.2(6) 1_555 1_555 1_555 no N1 N2 C1 120.3(7) 1_555 1_555 1_555 no N1 N2 C2 110.6(7) 1_555 1_555 1_555 no C1 N2 C2 128.5(7) 1_555 1_555 1_555 no Cu N3 N4 112.5(5) 1_555 1_555 1_555 no Cu N3 C16 135.8(5) 1_555 1_555 1_555 no N4 N3 C16 105.0(6) 1_555 1_555 1_555 no N3 N4 C13 120.5(6) 1_555 1_555 1_555 no N3 N4 C14 112.1(6) 1_555 1_555 1_555 no C13 N4 C14 126.6(7) 1_555 1_555 1_555 no Cu N5 N6 111.0(5) 1_555 1_555 1_555 no Cu N5 C28 134.2(6) 1_555 1_555 1_555 no N6 N5 C28 105.4(6) 1_555 1_555 1_555 no N5 N6 C25 118.4(7) 1_555 1_555 1_555 no N5 N6 C26 111.3(7) 1_555 1_555 1_555 no C25 N6 C26 130.3(7) 1_555 1_555 1_555 no Cu N7 C1 102.6(5) 1_555 1_555 1_555 no Cu N7 C13 107.4(4) 1_555 1_555 1_555 no Cu N7 C25 100.8(5) 1_555 1_555 1_555 no C1 N7 C13 113.6(7) 1_555 1_555 1_555 no C1 N7 C25 115.0(6) 1_555 1_555 1_555 no C13 N7 C25 115.4(7) 1_555 1_555 1_555 no N2 C1 N7 107.3(6) 1_555 1_555 1_555 no N2 C2 C3 106.6(8) 1_555 1_555 1_555 no N2 C2 C11 121.5(9) 1_555 1_555 1_555 no C3 C2 C11 131.9(9) 1_555 1_555 1_555 no C2 C3 C4 106.7(8) 1_555 1_555 1_555 no N1 C4 C3 109.9(8) 1_555 1_555 1_555 no N1 C4 C5 124.4(7) 1_555 1_555 1_555 no C3 C4 C5 125.8(9) 1_555 1_555 1_555 no C4 C5 C6 121.3(9) 1_555 1_555 1_555 no C4 C5 C10 119.6(8) 1_555 1_555 1_555 no C6 C5 C10 119.2(9) 1_555 1_555 1_555 no C5 C6 C7 123.4(9) 1_555 1_555 1_555 no C6 C7 C8 116.6(9) 1_555 1_555 1_555 no O1 C8 C7 124.9(9) 1_555 1_555 1_555 no O1 C8 C9 114.5(10) 1_555 1_555 1_555 no C7 C8 C9 120.6(9) 1_555 1_555 1_555 no C8 C9 C10 121.4(9) 1_555 1_555 1_555 no C5 C10 C9 118.9(8) 1_555 1_555 1_555 no N4 C13 N7 109.0(6) 1_555 1_555 1_555 no N4 C14 C15 106.1(7) 1_555 1_555 1_555 no N4 C14 C23 123.6(8) 1_555 1_555 1_555 no C15 C14 C23 130.3(8) 1_555 1_555 1_555 no C14 C15 C16 107.0(7) 1_555 1_555 1_555 no N3 C16 C15 109.8(7) 1_555 1_555 1_555 no N3 C16 C17 122.1(7) 1_555 1_555 1_555 no C15 C16 C17 128.1(7) 1_555 1_555 1_555 no C16 C17 C18 123.2(7) 1_555 1_555 1_555 no C16 C17 C22 119.7(7) 1_555 1_555 1_555 no C18 C17 C22 117.0(8) 1_555 1_555 1_555 no C17 C18 C19 121.7(8) 1_555 1_555 1_555 no C18 C19 C20 120.2(9) 1_555 1_555 1_555 no O2 C20 C19 124.6(8) 1_555 1_555 1_555 no O2 C20 C21 115.8(8) 1_555 1_555 1_555 no C19 C20 C21 119.6(8) 1_555 1_555 1_555 no C20 C21 C22 120.3(8) 1_555 1_555 1_555 no C17 C22 C21 121.1(8) 1_555 1_555 1_555 no N6 C25 N7 108.2(6) 1_555 1_555 1_555 no N6 C26 C27 106.1(8) 1_555 1_555 1_555 no N6 C26 C35 123.6(8) 1_555 1_555 1_555 no C27 C26 C35 130.3(9) 1_555 1_555 1_555 no C26 C27 C28 107.0(8) 1_555 1_555 1_555 no N5 C28 C27 110.1(8) 1_555 1_555 1_555 no N5 C28 C29 122.0(7) 1_555 1_555 1_555 no C27 C28 C29 127.9(8) 1_555 1_555 1_555 no C28 C29 C30 122.5(8) 1_555 1_555 1_555 no C28 C29 C34 119.7(8) 1_555 1_555 1_555 no C30 C29 C34 117.8(8) 1_555 1_555 1_555 no C29 C30 C31 121.7(9) 1_555 1_555 1_555 no C30 C31 C32 119.8(10) 1_555 1_555 1_555 no O3 C32 C31 115.7(10) 1_555 1_555 1_555 no O3 C32 C33 124.4(9) 1_555 1_555 1_555 no C31 C32 C33 119.9(9) 1_555 1_555 1_555 no C32 C33 C34 119.6(9) 1_555 1_555 1_555 no C29 C34 C33 121.1(9) 1_555 1_555 1_555 no #===END data_COMPOUND4 # [LCu][CuCl2] _audit_creation_method 'RAELSPUB and manual entry' # CHEMICAL DATA _chemical_name_systematic ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H39 Cl2 Cu2 N7 O3' _chemical_formula_iupac ? _chemical_formula_weight 815.8 # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 12.154(6) _cell_length_b 13.182(8) _cell_length_c 14.328(9) _cell_angle_alpha 113.03(4) _cell_angle_beta 91.98(4) _cell_angle_gamma 117.45(2) _cell_volume 1809(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 18 _cell_measurement_theta_max 20 _cell_measurement_temperature 294 _exptl_crystal_description plate _exptl_crystal_colour ? _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.01 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.50 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 840.0 _exptl_absorpt_coefficient_mu 3.187 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(DeMeulenaer & Tompa, 1965)' _exptl_absorpt_correction_T-min 0.54 _exptl_absorpt_correction_T-max 0.96 # EXPERIMENTAL DATA _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_reflns_number 3707 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 50 _diffrn_reflns_h_min -12 _diffrn_reflns_h_max 12 _diffrn_reflns_k_min -13 _diffrn_reflns_k_max 13 _diffrn_reflns_l_min -14 _diffrn_reflns_l_max 14 _diffrn_standards_number 1 _diffrn_standards_interval_time 30min _diffrn_standards_decay_% 0 # REFINEMENT DATA _refine_special_details ? _reflns_number_total 3707 _reflns_number_gt 2893 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.047 _refine_ls_wR_factor_ref 0.070 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2893 _refine_ls_number_parameters 217 _refine_ls_goodness_of_fit_ref 2.43 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0016F^2^]' _refine_ls_shift/su_max 0.006 _refine_diff_density_max 0.73 _refine_diff_density_min -0.52 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'International Tables for X-ray Crystallography, Vol. IV' # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_type_symbol Cu1 0.0000 0.0000 0.5000 0.0802(5) Uani Cu Cl1 0.0946(2) 0.1456(2) 0.6538(2) 0.0922(6) Uani Cl Cu2 0.5000 0.0000 0.0000 0.1256(7) Uani Cu Cl2 0.5396(3) -0.0989(2) 0.0626(2) 0.170(1) Uani Cl Cu3 0.3262(1) 0.6489(1) 0.5006(1) 0.0501(3) Uani Cu O1 0.1276(5) 0.0518(6) 0.1148(5) 0.148(8) Uani O O2 0.3129(5) 0.4598(5) -0.0155(3) 0.104(7) Uani O O3 -0.1183(5) 0.2990(5) 0.0413(4) 0.111(5) Uani O N1 0.3743(3) 0.5570(3) 0.5597(3) 0.049(3) Uani N N2 0.4165(3) 0.6215(3) 0.6663(3) 0.053(3) Uani N N3 0.4606(3) 0.7989(3) 0.4857(3) 0.050(2) Uani N N4 0.5365(3) 0.9057(3) 0.5782(3) 0.054(2) Uani N N5 0.1690(3) 0.6623(3) 0.5264(3) 0.049(3) Uani N N6 0.1993(3) 0.7590(3) 0.6238(3) 0.052(4) Uani N N7 0.4124(4) 0.8058(4) 0.6764(3) 0.047(1) Uani N C1 0.4835(5) 0.7631(5) 0.7191(4) 0.054(3) Uani C C2 0.4088(3) 0.5428(4) 0.7081(3) 0.063(5) Uani C C3 0.3602(4) 0.4242(4) 0.6254(3) 0.063(5) Uani C C4 0.3394(3) 0.4353(4) 0.5336(3) 0.053(3) Uani C C5 0.2870(4) 0.3358(4) 0.4241(3) 0.054(2) Uani C C6 0.2915(4) 0.3663(4) 0.3411(4) 0.063(3) Uani C C7 0.2396(4) 0.2718(5) 0.2380(3) 0.086(4) Uani C C8 0.1816(4) 0.1440(5) 0.2156(4) 0.097(5) Uani C C9 0.1758(4) 0.1112(3) 0.2965(4) 0.084(4) Uani C C10 0.2280(4) 0.2064(4) 0.3994(3) 0.064(2) Uani C C11 0.4486(5) 0.5876(5) 0.8233(3) 0.081(8) Uani C C12 0.0819(19) -0.0803(8) 0.0774(13) 0.195(9) Uani C C12' 0.1771(19) 0.0507(23) 0.0282(9) 0.204(9) Uani C C13 0.4885(5) 0.9249(5) 0.6725(4) 0.058(2) Uani C C14 0.6442(3) 0.9914(3) 0.5652(3) 0.062(3) Uani C C15 0.6368(4) 0.9374(4) 0.4608(3) 0.061(3) Uani C C16 0.5215(4) 0.8174(4) 0.4128(3) 0.056(2) Uani C C17 0.4655(4) 0.7237(4) 0.3020(3) 0.060(3) Uani C C18 0.5371(3) 0.7307(4) 0.2287(3) 0.071(4) Uani C C19 0.4842(5) 0.6417(5) 0.1240(3) 0.079(6) Uani C C20 0.3575(4) 0.5431(4) 0.0901(3) 0.079(5) Uani C C21 0.2844(4) 0.5340(4) 0.1613(3) 0.069(3) Uani C C22 0.3381(4) 0.6234(4) 0.2659(3) 0.059(3) Uani C C23 0.7447(4) 1.1171(4) 0.6533(4) 0.078(5) Uani C C24 0.1949(8) 0.3412(8) -0.0499(6) 0.123(8) Uani C C25 0.2944(5) 0.7855(5) 0.7100(4) 0.054(4) Uani C C26 0.1220(3) 0.8084(3) 0.6291(3) 0.058(5) Uani C C27 0.0397(3) 0.7410(4) 0.5319(3) 0.057(5) Uani C C28 0.0707(3) 0.6503(4) 0.4691(3) 0.052(4) Uani C C29 0.0140(3) 0.5548(4) 0.3589(3) 0.052(2) Uani C C30 -0.0556(4) 0.5691(4) 0.2908(3) 0.065(3) Uani C C31 -0.1033(4) 0.4845(5) 0.1848(3) 0.076(4) Uani C C32 -0.0822(4) 0.3831(4) 0.1445(3) 0.073(3) Uani C C33 -0.0134(4) 0.3669(4) 0.2105(3) 0.065(3) Uani C C34 0.0339(3) 0.4520(4) 0.3163(3) 0.055(2) Uani C C35 0.1335(5) 0.9156(4) 0.7265(4) 0.071(8) Uani C C36 -0.1860(10) 0.3113(10) -0.0329(6) 0.156(9) Uani C H1C1 0.4906 0.7946 0.7962 0.062 Uani H H2C1 0.5715 0.7989 0.7078 0.055 Uani H HC3 0.3425 0.3441 0.6291 0.074 Uani H HC6 0.3333 0.4586 0.3565 0.071 Uani H HC7 0.2440 0.2960 0.1796 0.112 Uani H HC9 0.1339 0.0187 0.2806 0.107 Uani H HC10 0.2234 0.1817 0.4575 0.075 Uani H H1C11 0.4346 0.5136 0.8359 0.095 Uani H H2C11 0.5416 0.6562 0.8518 0.082 Uani H H3C11 0.3962 0.6231 0.8593 0.085 Uani H H1C12 0.0468 -0.1259 -0.0007 0.249 Uani H H2C12 0.1541 -0.0917 0.0960 0.201 Uani H H3C12 0.0125 -0.1169 0.1104 0.185 Uani H H1C12' 0.1153 -0.0304 -0.0364 0.258 Uani H H2C12' 0.1902 0.1265 0.0188 0.205 Uani H H3C12' 0.2612 0.0553 0.0399 0.206 Uani H H1C13 0.5633 0.9849 0.7362 0.067 Uani H H2C13 0.4346 0.9636 0.6720 0.061 Uani H HC15 0.7013 0.9758 0.4250 0.069 Uani H HC18 0.6290 0.8018 0.2525 0.083 Uani H HC19 0.5376 0.6487 0.0726 0.096 Uani H HC21 0.1925 0.4627 0.1371 0.081 Uani H HC22 0.2843 0.6160 0.3169 0.061 Uani H H1C23 0.8149 1.1641 0.6254 0.086 Uani H H2C23 0.7057 1.1699 0.6869 0.084 Uani H H3C23 0.7810 1.1017 0.7066 0.082 Uani H H1C24 0.1734 0.2898 -0.1279 0.151 Uani H H2C24 0.2034 0.2916 -0.0151 0.124 Uani H H3C24 0.1248 0.3587 -0.0310 0.122 Uani H H1C25 0.3132 0.8645 0.7743 0.061 Uani H H2C25 0.2600 0.7107 0.7259 0.054 Uani H HC27 -0.0300 0.7535 0.5092 0.063 Uani H HC30 -0.0713 0.6422 0.3192 0.088 Uani H HC31 -0.1530 0.4966 0.1373 0.108 Uani H HC33 0.0021 0.2936 0.1816 0.089 Uani H HC34 0.0836 0.4394 0.3635 0.072 Uani H H1C35 0.0671 0.9361 0.7121 0.077 Uani H H2C35 0.1201 0.8892 0.7837 0.075 Uani H H3C35 0.2210 0.9935 0.7488 0.073 Uani H H1C36 -0.2056 0.2425 -0.1052 0.199 Uani H H2C36 -0.2680 0.3023 -0.0157 0.166 Uani H H3C36 -0.1318 0.3977 -0.0298 0.166 Uani H 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 _atom_site_aniso_type_symbol Cu1 0.0767(9) 0.0710(9) 0.098(1) 0.0375(8) 0.0202(8) 0.0439(8) Cu Cl1 0.096(1) 0.073(1) 0.100(1) 0.039(1) 0.013(1) 0.040(1) Cl Cu2 0.158(2) 0.100(1) 0.080(1) 0.054(1) 0.006(1) 0.023(1) Cu Cl2 0.222(3) 0.113(2) 0.125(2) 0.074(2) -0.021(2) 0.030(2) Cl Cu3 0.0490(5) 0.0572(5) 0.0548(5) 0.0298(4) 0.0164(4) 0.0322(4) Cu O1 0.108(6) 0.149(9) 0.093(4) 0.048(4) -0.003(3) -0.005(3) O O2 0.131(9) 0.122(9) 0.064(4) 0.067(5) 0.037(4) 0.044(4) O O3 0.109(7) 0.130(6) 0.066(2) 0.064(5) 0.001(2) 0.019(3) O N1 0.045(4) 0.062(3) 0.060(3) 0.035(2) 0.019(2) 0.038(2) N N2 0.051(5) 0.068(4) 0.060(3) 0.037(3) 0.020(2) 0.039(3) N N3 0.049(2) 0.058(3) 0.060(4) 0.030(1) 0.022(2) 0.037(4) N N4 0.049(2) 0.055(3) 0.066(4) 0.026(2) 0.019(2) 0.036(4) N N5 0.043(3) 0.056(5) 0.056(5) 0.028(2) 0.014(2) 0.031(4) N N6 0.048(3) 0.059(5) 0.058(5) 0.032(2) 0.017(2) 0.030(4) N N7 0.041(3) 0.057(3) 0.054(3) 0.027(2) 0.017(2) 0.031(2) N C1 0.047(4) 0.067(3) 0.062(4) 0.036(3) 0.018(2) 0.034(3) C C2 0.069(7) 0.080(5) 0.067(4) 0.045(4) 0.026(2) 0.049(4) C C3 0.067(8) 0.073(5) 0.078(4) 0.043(4) 0.028(3) 0.052(4) C C4 0.049(5) 0.063(4) 0.068(3) 0.036(3) 0.022(2) 0.040(2) C C5 0.050(3) 0.065(3) 0.071(2) 0.041(2) 0.027(2) 0.038(2) C C6 0.053(3) 0.081(3) 0.079(3) 0.042(2) 0.024(2) 0.049(2) C C7 0.068(4) 0.117(6) 0.073(3) 0.046(3) 0.017(2) 0.047(2) C C8 0.075(4) 0.101(6) 0.082(3) 0.041(2) 0.009(2) 0.018(2) C C9 0.061(3) 0.067(5) 0.112(3) 0.036(2) 0.016(2) 0.027(2) C C10 0.051(3) 0.067(4) 0.095(2) 0.040(2) 0.026(2) 0.046(2) C C11 0.097(9) 0.107(9) 0.070(5) 0.059(7) 0.030(3) 0.059(6) C C12 0.131(8) 0.138(9) 0.155(6) 0.047(5) -0.010(5) -0.044(5) C C12' 0.153(9) 0.243(9) 0.078(5) 0.073(8) 0.004(4) -0.012(4) C C13 0.060(3) 0.056(4) 0.060(3) 0.029(3) 0.018(3) 0.030(3) C C14 0.050(2) 0.061(5) 0.085(6) 0.026(3) 0.021(3) 0.047(5) C C15 0.052(2) 0.074(6) 0.089(7) 0.037(4) 0.032(4) 0.059(7) C C16 0.055(2) 0.071(4) 0.068(5) 0.038(3) 0.030(3) 0.048(5) C C17 0.060(4) 0.082(5) 0.065(2) 0.042(3) 0.030(2) 0.050(2) C C18 0.069(5) 0.098(6) 0.077(2) 0.049(3) 0.041(3) 0.059(3) C C19 0.090(7) 0.109(7) 0.074(3) 0.060(4) 0.048(4) 0.060(3) C C20 0.094(7) 0.100(7) 0.064(3) 0.056(4) 0.036(4) 0.048(3) C C21 0.073(5) 0.087(5) 0.064(3) 0.043(3) 0.026(3) 0.045(3) C C22 0.061(4) 0.080(5) 0.062(2) 0.042(3) 0.028(3) 0.048(3) C C23 0.058(4) 0.062(6) 0.107(8) 0.019(4) 0.013(3) 0.046(5) C C24 0.145(9) 0.120(9) 0.070(5) 0.055(6) 0.022(4) 0.030(4) C C25 0.051(4) 0.062(5) 0.053(5) 0.032(3) 0.015(2) 0.027(3) C C26 0.053(4) 0.065(6) 0.072(7) 0.038(3) 0.023(2) 0.036(4) C C27 0.047(3) 0.067(6) 0.077(8) 0.034(3) 0.021(2) 0.044(5) C C28 0.043(3) 0.061(5) 0.064(7) 0.028(2) 0.014(2) 0.037(5) C C29 0.038(2) 0.061(3) 0.062(3) 0.021(2) 0.016(1) 0.037(1) C C30 0.058(4) 0.076(4) 0.074(3) 0.038(3) 0.015(2) 0.042(2) C C31 0.070(4) 0.098(5) 0.071(2) 0.048(4) 0.009(2) 0.045(2) C C32 0.062(4) 0.086(4) 0.064(2) 0.035(3) 0.008(2) 0.031(2) C C33 0.056(4) 0.066(3) 0.071(2) 0.029(2) 0.014(2) 0.032(2) C C34 0.044(3) 0.062(3) 0.067(2) 0.024(2) 0.016(1) 0.040(1) C C35 0.071(8) 0.075(8) 0.083(8) 0.050(5) 0.031(3) 0.035(4) C C36 0.170(9) 0.210(9) 0.068(2) 0.112(9) -0.011(3) 0.031(3) C # MOLECULAR GEOMETRY 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 Cu1 Cl1 2.084(2) 1_555 1_555 no Cu2 Cl2 2.049(3) 1_555 1_555 no Cu3 N1 1.987(3) 1_555 1_555 no Cu3 N3 2.000(3) 1_555 1_555 no Cu3 N5 2.032(3) 1_555 1_555 no Cu3 N7 2.338(4) 1_555 1_555 no O1 C8 1.349(7) 1_555 1_555 no O1 C12 1.409(3) 1_555 1_555 no O1 C12' 1.396(6) 1_555 1_555 no O2 C20 1.372(6) 1_555 1_555 no O2 C24 1.423(7) 1_555 1_555 no O3 C32 1.354(6) 1_555 1_555 no O3 C36 1.424(7) 1_555 1_555 no N1 N2 1.359(3) 1_555 1_555 no N1 C4 1.336(4) 1_555 1_555 no N2 C1 1.474(6) 1_555 1_555 no N2 C2 1.358(4) 1_555 1_555 no N4 C13 1.467(6) 1_555 1_555 no N6 C25 1.474(6) 1_555 1_555 no N7 C1 1.456(6) 1_555 1_555 no N7 C13 1.434(6) 1_555 1_555 no N7 C25 1.467(6) 1_555 1_555 no C2 C3 1.359(4) 1_555 1_555 no C2 C11 1.491(5) 1_555 1_555 no C3 C4 1.406(4) 1_555 1_555 no C4 C5 1.462(5) 1_555 1_555 no C5 C6 1.391(3) 1_555 1_555 no C5 C10 1.391(3) 1_555 1_555 no C6 C7 1.380(3) 1_555 1_555 no C7 C8 1.381(3) 1_555 1_555 no C8 C9 1.381(3) 1_555 1_555 no C9 C10 1.380(3) 1_555 1_555 no 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 N1 Cu3 N3 120.9(1) 1_555 1_555 1_555 no N1 Cu3 N5 119.2(1) 1_555 1_555 1_555 no N1 Cu3 N7 81.4(1) 1_555 1_555 1_555 no N3 Cu3 N5 112.4(1) 1_555 1_555 1_555 no N3 Cu3 N7 79.6(1) 1_555 1_555 1_555 no N5 Cu3 N7 81.4(1) 1_555 1_555 1_555 no C8 O1 C12 126.8(7) 1_555 1_555 1_555 no C8 O1 C12' 127.7(7) 1_555 1_555 1_555 no C20 O2 C24 117.6(5) 1_555 1_555 1_555 no C32 O3 C36 119.2(6) 1_555 1_555 1_555 no Cu3 N1 N2 112.1(2) 1_555 1_555 1_555 no Cu3 N1 C4 137.2(2) 1_555 1_555 1_555 no N2 N1 C4 105.8(2) 1_555 1_555 1_555 no N1 N2 C1 119.2(3) 1_555 1_555 1_555 no N1 N2 C2 111.7(2) 1_555 1_555 1_555 no C1 N2 C2 128.1(3) 1_555 1_555 1_555 no Cu3 N3 N4 114.6(2) 1_555 1_555 1_555 no Cu3 N3 C16 136.8(3) 1_555 1_555 1_555 no N3 N4 C13 119.7(3) 1_555 1_555 1_555 no C13 N4 C14 127.9(3) 1_555 1_555 1_555 no Cu3 N5 N6 109.8(2) 1_555 1_555 1_555 no Cu3 N5 C28 135.9(2) 1_555 1_555 1_555 no N5 N6 C25 119.2(3) 1_555 1_555 1_555 no C25 N6 C26 128.6(3) 1_555 1_555 1_555 no Cu3 N7 C1 101.7(3) 1_555 1_555 1_555 no Cu3 N7 C13 104.8(3) 1_555 1_555 1_555 no Cu3 N7 C25 100.7(3) 1_555 1_555 1_555 no C1 N7 C13 115.8(4) 1_555 1_555 1_555 no C1 N7 C25 114.2(4) 1_555 1_555 1_555 no C13 N7 C25 116.5(4) 1_555 1_555 1_555 no N2 C1 N7 110.1(4) 1_555 1_555 1_555 no N2 C2 C3 106.0(3) 1_555 1_555 1_555 no N2 C2 C11 123.3(3) 1_555 1_555 1_555 no C3 C2 C11 130.6(3) 1_555 1_555 1_555 no C2 C3 C4 107.2(3) 1_555 1_555 1_555 no N1 C4 C3 109.3(3) 1_555 1_555 1_555 no N1 C4 C5 121.6(3) 1_555 1_555 1_555 no C3 C4 C5 129.1(3) 1_555 1_555 1_555 no C4 C5 C6 121.7(3) 1_555 1_555 1_555 no C4 C5 C10 120.7(3) 1_555 1_555 1_555 no C6 C5 C10 117.6(3) 1_555 1_555 1_555 no C5 C6 C7 121.4(2) 1_555 1_555 1_555 no C6 C7 C8 119.9(3) 1_555 1_555 1_555 no O1 C8 C7 119.7(5) 1_555 1_555 1_555 no O1 C8 C9 120.5(5) 1_555 1_555 1_555 no C7 C8 C9 119.8(4) 1_555 1_555 1_555 no C8 C9 C10 119.9(3) 1_555 1_555 1_555 no C5 C10 C9 121.4(2) 1_555 1_555 1_555 no N4 C13 N7 111.5(4) 1_555 1_555 1_555 no N3 C16 C17 121.4(3) 1_555 1_555 1_555 no C15 C16 C17 129.3(3) 1_555 1_555 1_555 no C16 C17 C18 121.5(3) 1_555 1_555 1_555 no C16 C17 C22 121.0(3) 1_555 1_555 1_555 no O2 C20 C19 115.8(4) 1_555 1_555 1_555 no O2 C20 C21 124.4(4) 1_555 1_555 1_555 no N6 C25 N7 108.3(4) 1_555 1_555 1_555 no N5 C28 C29 120.5(3) 1_555 1_555 1_555 no C27 C28 C29 130.2(3) 1_555 1_555 1_555 no C28 C29 C30 120.3(3) 1_555 1_555 1_555 no C28 C29 C34 122.0(3) 1_555 1_555 1_555 no O3 C32 C31 124.7(4) 1_555 1_555 1_555 no O3 C32 C33 115.4(4) 1_555 1_555 1_555 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C12 O1 C8 C7 169.9(11) 1_555 1_555 1_555 1_555 no C12 O1 C8 C9 -12.1(13) 1_555 1_555 1_555 1_555 no C12' O1 C8 C7 43.2(19) 1_555 1_555 1_555 1_555 no C12' O1 C8 C9 -138.8(17) 1_555 1_555 1_555 1_555 no C24 O2 C20 C19 165.4(5) 1_555 1_555 1_555 1_555 no C24 O2 C20 C21 -15.1(8) 1_555 1_555 1_555 1_555 no C36 O3 C32 C31 -1.6(8) 1_555 1_555 1_555 1_555 no C36 O3 C32 C33 -177.9(6) 1_555 1_555 1_555 1_555 no C4 N1 N2 C1 169.2(4) 1_555 1_555 1_555 1_555 no N2 N1 C4 C5 179.2(3) 1_555 1_555 1_555 1_555 no N1 N2 C1 N7 47.3(4) 1_555 1_555 1_555 1_555 no C2 N2 C1 N7 -145.5(3) 1_555 1_555 1_555 1_555 no C1 N2 C2 C3 -168.0(4) 1_555 1_555 1_555 1_555 no C1 N2 C2 C11 12.0(4) 1_555 1_555 1_555 1_555 no C16 N3 N4 C13 171.2(4) 1_555 1_555 1_555 1_555 no N4 N3 C16 C17 -177.5(3) 1_555 1_555 1_555 1_555 no N3 N4 C13 N7 37.3(5) 1_555 1_555 1_555 1_555 no C14 N4 C13 N7 -153.0(3) 1_555 1_555 1_555 1_555 no C13 N4 C14 C15 -170.3(4) 1_555 1_555 1_555 1_555 no C13 N4 C14 C23 9.7(4) 1_555 1_555 1_555 1_555 no C28 N5 N6 C25 172.5(4) 1_555 1_555 1_555 1_555 no N6 N5 C28 C29 179.5(3) 1_555 1_555 1_555 1_555 no N5 N6 C25 N7 54.3(4) 1_555 1_555 1_555 1_555 no C26 N6 C25 N7 -134.6(3) 1_555 1_555 1_555 1_555 no C25 N6 C26 C27 -171.6(4) 1_555 1_555 1_555 1_555 no C25 N6 C26 C35 8.4(4) 1_555 1_555 1_555 1_555 no C13 N7 C1 N2 -146.8(4) 1_555 1_555 1_555 1_555 no C25 N7 C1 N2 73.7(5) 1_555 1_555 1_555 1_555 no C1 N7 C13 N4 83.4(5) 1_555 1_555 1_555 1_555 no C25 N7 C13 N4 -138.0(4) 1_555 1_555 1_555 1_555 no C1 N7 C25 N6 -147.6(4) 1_555 1_555 1_555 1_555 no C13 N7 C25 N6 73.2(5) 1_555 1_555 1_555 1_555 no C2 C3 C4 C5 -179.2(4) 1_555 1_555 1_555 1_555 no N1 C4 C5 C6 11.4(4) 1_555 1_555 1_555 1_555 no N1 C4 C5 C10 -167.3(2) 1_555 1_555 1_555 1_555 no C3 C4 C5 C6 -169.5(2) 1_555 1_555 1_555 1_555 no C3 C4 C5 C10 11.8(4) 1_555 1_555 1_555 1_555 no C4 C5 C6 C7 -178.7(3) 1_555 1_555 1_555 1_555 no C4 C5 C10 C9 178.7(3) 1_555 1_555 1_555 1_555 no C6 C7 C8 O1 178.0(5) 1_555 1_555 1_555 1_555 no O1 C8 C9 C10 -178.0(5) 1_555 1_555 1_555 1_555 no C14 C15 C16 C17 177.3(4) 1_555 1_555 1_555 1_555 no N3 C16 C17 C18 -168.5(2) 1_555 1_555 1_555 1_555 no N3 C16 C17 C22 11.2(4) 1_555 1_555 1_555 1_555 no C15 C16 C17 C18 14.5(4) 1_555 1_555 1_555 1_555 no C15 C16 C17 C22 -165.8(2) 1_555 1_555 1_555 1_555 no C16 C17 C18 C19 179.7(4) 1_555 1_555 1_555 1_555 no C16 C17 C22 C21 -179.7(4) 1_555 1_555 1_555 1_555 no C18 C19 C20 O2 179.5(4) 1_555 1_555 1_555 1_555 no O2 C20 C21 C22 -179.5(5) 1_555 1_555 1_555 1_555 no C26 C27 C28 C29 -179.4(4) 1_555 1_555 1_555 1_555 no N5 C28 C29 C30 -158.3(2) 1_555 1_555 1_555 1_555 no N5 C28 C29 C34 17.4(4) 1_555 1_555 1_555 1_555 no C27 C28 C29 C30 21.0(4) 1_555 1_555 1_555 1_555 no C27 C28 C29 C34 -163.3(2) 1_555 1_555 1_555 1_555 no C28 C29 C30 C31 175.9(3) 1_555 1_555 1_555 1_555 no C28 C29 C34 C33 -175.8(3) 1_555 1_555 1_555 1_555 no C30 C31 C32 O3 -176.1(4) 1_555 1_555 1_555 1_555 no O3 C32 C33 C34 176.5(4) 1_555 1_555 1_555 1_555 no