# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_3b #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C27 H39 Cl2 Cu N2' _chemical_formula_moiety 'C27 H39 Cl2 Cu N2' _chemical_formula_weight 526.07 _chemical_melting_point ? _chemical_absolute_configuration ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21' _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,+Y,1/2+Z 3 1/2+X,-Y,+Z 4 -X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 14.746(4) _cell_length_b 19.910(4) _cell_length_c 19.522(4) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 5731(2) _cell_formula_units_Z 8 _cell_measurement_reflns_used 15303 _cell_measurement_theta_min 2.01 _cell_measurement_theta_max 25.35 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.080 _exptl_crystal_density_diffrn 1.219 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2224.00 _exptl_absorpt_coefficient_mu 0.964 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.800 _exptl_absorpt_correction_T_max 0.926 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.629 _diffrn_reflns_number 35200 _diffrn_reflns_av_R_equivalents 0.0537 _diffrn_reflns_theta_min 2.011 _diffrn_reflns_theta_max 25.326 _diffrn_reflns_theta_full 25.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.919 _diffrn_reflns_point_group_measured_fraction_full 0.925 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9616 _reflns_number_gt 6829 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.1400 _refine_ls_number_restraints 1 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 9616 _refine_ls_number_parameters 577 _refine_ls_goodness_of_fit_ref 0.726 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1078P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.410 _refine_diff_density_min -0.380 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 4216 Friedel Pairs' _refine_ls_abs_structure_Flack 0.00000 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.3201 1.2651 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.14233(6) 0.02675(4) 0.10608(4) 0.0484(3) Uani 1.0 4 d . . . Cu31 Cu 0.10845(5) 0.52431(4) 0.10305(4) 0.0456(3) Uani 1.0 4 d . . . Cl1 Cl 0.10366(13) 0.02091(10) 0.20921(9) 0.0567(5) Uani 1.0 4 d . . . Cl2 Cl 0.18797(17) 0.03435(12) 0.00486(9) 0.0754(7) Uani 1.0 4 d . . . Cl31 Cl 0.08025(15) 0.55742(10) 0.20285(8) 0.0642(6) Uani 1.0 4 d . . . Cl32 Cl 0.13152(12) 0.49015(12) 0.00240(9) 0.0587(6) Uani 1.0 4 d . . . N2 N 0.3629(4) -0.0263(3) 0.2998(3) 0.0287(11) Uani 1.0 4 d . . . N5 N 0.3634(4) 0.0837(3) 0.2991(3) 0.0332(12) Uani 1.0 4 d . . . N32 N 0.6253(3) 0.4308(3) 0.4193(3) 0.0285(11) Uani 1.0 4 d . . . N35 N 0.6181(4) 0.5385(3) 0.3977(3) 0.0295(11) Uani 1.0 4 d . . . C1 C 0.4072(5) 0.0282(3) 0.2843(3) 0.0303(14) Uani 1.0 4 d . . . C3 C 0.2753(4) -0.0098(3) 0.3320(3) 0.0352(14) Uani 1.0 4 d . . . C4 C 0.2748(4) 0.0675(3) 0.3309(3) 0.0328(13) Uani 1.0 4 d . . . C6 C 0.3982(4) -0.0937(3) 0.2893(3) 0.0324(14) Uani 1.0 4 d . . . C7 C 0.4493(5) -0.1220(3) 0.3421(3) 0.0374(14) Uani 1.0 4 d . . . C8 C 0.4871(5) -0.1850(4) 0.3287(4) 0.0495(17) Uani 1.0 4 d . . . C9 C 0.4761(6) -0.2163(4) 0.2662(4) 0.0541(19) Uani 1.0 4 d . . . C10 C 0.4243(5) -0.1868(4) 0.2154(4) 0.0525(18) Uani 1.0 4 d . . . C11 C 0.3828(5) -0.1248(3) 0.2266(3) 0.0368(15) Uani 1.0 4 d . . . C12 C 0.4650(5) -0.0873(3) 0.4100(3) 0.0390(14) Uani 1.0 4 d . . . C13 C 0.5658(5) -0.0718(4) 0.4213(4) 0.0541(19) Uani 1.0 4 d . . . C14 C 0.4264(6) -0.1281(4) 0.4697(4) 0.063(2) Uani 1.0 4 d . . . C15 C 0.3238(5) -0.0940(4) 0.1703(3) 0.0452(16) Uani 1.0 4 d . . . C16 C 0.3740(6) -0.0878(5) 0.1028(4) 0.066(2) Uani 1.0 4 d . . . C17 C 0.2361(5) -0.1364(4) 0.1618(4) 0.0567(19) Uani 1.0 4 d . . . C18 C 0.3966(4) 0.1507(3) 0.2867(3) 0.0320(13) Uani 1.0 4 d . . . C19 C 0.3781(5) 0.1800(4) 0.2227(3) 0.0408(15) Uani 1.0 4 d . . . C20 C 0.4158(5) 0.2432(4) 0.2101(4) 0.0471(16) Uani 1.0 4 d . . . C21 C 0.4690(5) 0.2750(4) 0.2580(4) 0.0503(17) Uani 1.0 4 d . . . C22 C 0.4841(5) 0.2453(4) 0.3209(4) 0.0498(17) Uani 1.0 4 d . . . C23 C 0.4482(5) 0.1826(3) 0.3374(3) 0.0401(15) Uani 1.0 4 d . . . C24 C 0.3221(5) 0.1445(4) 0.1685(3) 0.0460(17) Uani 1.0 4 d . . . C25 C 0.3830(6) 0.1208(5) 0.1098(4) 0.078(3) Uani 1.0 4 d . . . C26 C 0.2441(7) 0.1892(4) 0.1417(4) 0.074(3) Uani 1.0 4 d . . . C27 C 0.4704(5) 0.1488(4) 0.4049(4) 0.0520(18) Uani 1.0 4 d . . . C28 C 0.5668(6) 0.1185(5) 0.4015(5) 0.072(3) Uani 1.0 4 d . . . C29 C 0.4611(7) 0.1957(5) 0.4658(4) 0.078(3) Uani 1.0 4 d . . . C31 C 0.6633(4) 0.4895(3) 0.4250(3) 0.0275(13) Uani 1.0 4 d . . . C33 C 0.5374(4) 0.4363(3) 0.3831(3) 0.0318(13) Uani 1.0 4 d . . . C34 C 0.5326(4) 0.5124(3) 0.3671(3) 0.0325(14) Uani 1.0 4 d . . . C36 C 0.6612(4) 0.3683(3) 0.4467(3) 0.0320(13) Uani 1.0 4 d . . . C37 C 0.6417(4) 0.3513(3) 0.5144(3) 0.0371(14) Uani 1.0 4 d . . . C38 C 0.6802(5) 0.2924(4) 0.5397(4) 0.0512(18) Uani 1.0 4 d . . . C39 C 0.7335(5) 0.2519(4) 0.4979(4) 0.0504(17) Uani 1.0 4 d . . . C40 C 0.7503(5) 0.2698(3) 0.4313(4) 0.0450(16) Uani 1.0 4 d . . . C41 C 0.7150(4) 0.3280(3) 0.4033(3) 0.0348(14) Uani 1.0 4 d . . . C42 C 0.5834(5) 0.3947(4) 0.5606(3) 0.0450(16) Uani 1.0 4 d . . . C43 C 0.6396(7) 0.4279(5) 0.6167(5) 0.085(3) Uani 1.0 4 d . . . C44 C 0.5050(6) 0.3555(4) 0.5906(6) 0.091(4) Uani 1.0 4 d . . . C45 C 0.7394(5) 0.3496(4) 0.3307(3) 0.0417(15) Uani 1.0 4 d . . . C46 C 0.8347(6) 0.3780(4) 0.3304(4) 0.056(2) Uani 1.0 4 d . . . C47 C 0.7305(5) 0.2923(4) 0.2788(4) 0.0541(19) Uani 1.0 4 d . . . C48 C 0.6464(4) 0.6077(3) 0.3949(3) 0.0318(13) Uani 1.0 4 d . . . C49 C 0.7002(4) 0.6291(3) 0.3407(3) 0.0368(14) Uani 1.0 4 d . . . C50 C 0.7300(5) 0.6953(3) 0.3415(4) 0.0453(17) Uani 1.0 4 d . . . C51 C 0.7080(5) 0.7383(4) 0.3938(4) 0.0472(16) Uani 1.0 4 d . . . C52 C 0.6530(5) 0.7161(4) 0.4480(3) 0.0450(16) Uani 1.0 4 d . . . C53 C 0.6202(4) 0.6506(3) 0.4494(3) 0.0336(14) Uani 1.0 4 d . . . C54 C 0.7269(5) 0.5827(4) 0.2823(3) 0.0396(15) Uani 1.0 4 d . . . C55 C 0.8263(6) 0.5642(5) 0.2889(5) 0.066(3) Uani 1.0 4 d . . . C56 C 0.7078(6) 0.6136(4) 0.2132(4) 0.063(2) Uani 1.0 4 d . . . C57 C 0.5642(5) 0.6254(3) 0.5099(3) 0.0395(15) Uani 1.0 4 d . . . C58 C 0.6264(6) 0.6144(5) 0.5713(4) 0.059(2) Uani 1.0 4 d . . . C59 C 0.4873(5) 0.6743(4) 0.5273(4) 0.0550(19) Uani 1.0 4 d . . . H1 H 0.4659 0.0279 0.2641 0.0364 Uiso 1.0 4 calc R . . H3A H 0.2722 -0.0272 0.3794 0.0422 Uiso 1.0 4 calc R . . H3B H 0.2240 -0.0284 0.3052 0.0422 Uiso 1.0 4 calc R . . H4A H 0.2238 0.0849 0.3030 0.0394 Uiso 1.0 4 calc R . . H4B H 0.2704 0.0861 0.3778 0.0394 Uiso 1.0 4 calc R . . H8 H 0.5212 -0.2068 0.3635 0.0594 Uiso 1.0 4 calc R . . H9 H 0.5043 -0.2584 0.2581 0.0650 Uiso 1.0 4 calc R . . H10 H 0.4169 -0.2090 0.1727 0.0630 Uiso 1.0 4 calc R . . H12 H 0.4319 -0.0435 0.4086 0.0467 Uiso 1.0 4 calc R . . H13A H 0.5879 -0.0429 0.3843 0.0649 Uiso 1.0 4 calc R . . H13B H 0.6004 -0.1139 0.4215 0.0649 Uiso 1.0 4 calc R . . H13C H 0.5736 -0.0489 0.4653 0.0649 Uiso 1.0 4 calc R . . H14A H 0.4564 -0.1720 0.4715 0.0751 Uiso 1.0 4 calc R . . H14B H 0.3611 -0.1345 0.4631 0.0751 Uiso 1.0 4 calc R . . H14C H 0.4371 -0.1040 0.5127 0.0751 Uiso 1.0 4 calc R . . H15 H 0.3058 -0.0479 0.1853 0.0543 Uiso 1.0 4 calc R . . H16A H 0.3932 -0.1324 0.0874 0.0792 Uiso 1.0 4 calc R . . H16B H 0.4274 -0.0591 0.1090 0.0792 Uiso 1.0 4 calc R . . H16C H 0.3338 -0.0677 0.0685 0.0792 Uiso 1.0 4 calc R . . H17A H 0.2521 -0.1820 0.1473 0.0681 Uiso 1.0 4 calc R . . H17B H 0.1971 -0.1156 0.1272 0.0681 Uiso 1.0 4 calc R . . H17C H 0.2038 -0.1383 0.2057 0.0681 Uiso 1.0 4 calc R . . H20 H 0.4043 0.2647 0.1676 0.0565 Uiso 1.0 4 calc R . . H21 H 0.4954 0.3173 0.2478 0.0604 Uiso 1.0 4 calc R . . H22 H 0.5199 0.2683 0.3539 0.0597 Uiso 1.0 4 calc R . . H24 H 0.2944 0.1038 0.1900 0.0552 Uiso 1.0 4 calc R . . H25A H 0.4290 0.0900 0.1277 0.0936 Uiso 1.0 4 calc R . . H25B H 0.4128 0.1597 0.0889 0.0936 Uiso 1.0 4 calc R . . H25C H 0.3462 0.0977 0.0754 0.0936 Uiso 1.0 4 calc R . . H26A H 0.2694 0.2302 0.1215 0.0883 Uiso 1.0 4 calc R . . H26B H 0.2039 0.2011 0.1797 0.0883 Uiso 1.0 4 calc R . . H26C H 0.2097 0.1646 0.1068 0.0883 Uiso 1.0 4 calc R . . H27 H 0.4266 0.1109 0.4114 0.0624 Uiso 1.0 4 calc R . . H28A H 0.5794 0.0939 0.4440 0.0864 Uiso 1.0 4 calc R . . H28B H 0.6113 0.1547 0.3960 0.0864 Uiso 1.0 4 calc R . . H28C H 0.5709 0.0877 0.3625 0.0864 Uiso 1.0 4 calc R . . H29A H 0.3987 0.2126 0.4683 0.0933 Uiso 1.0 4 calc R . . H29B H 0.5030 0.2336 0.4605 0.0933 Uiso 1.0 4 calc R . . H29C H 0.4756 0.1713 0.5080 0.0933 Uiso 1.0 4 calc R . . H31 H 0.7197 0.4960 0.4475 0.0330 Uiso 1.0 4 calc R . . H33A H 0.4864 0.4220 0.4127 0.0382 Uiso 1.0 4 calc R . . H33B H 0.5371 0.4092 0.3406 0.0382 Uiso 1.0 4 calc R . . H34A H 0.5307 0.5206 0.3171 0.0390 Uiso 1.0 4 calc R . . H34B H 0.4788 0.5332 0.3887 0.0390 Uiso 1.0 4 calc R . . H38 H 0.6698 0.2798 0.5859 0.0615 Uiso 1.0 4 calc R . . H39 H 0.7585 0.2115 0.5157 0.0605 Uiso 1.0 4 calc R . . H40 H 0.7872 0.2415 0.4037 0.0540 Uiso 1.0 4 calc R . . H42 H 0.5572 0.4313 0.5317 0.0540 Uiso 1.0 4 calc R . . H43A H 0.6645 0.3933 0.6471 0.1018 Uiso 1.0 4 calc R . . H43B H 0.6011 0.4584 0.6433 0.1018 Uiso 1.0 4 calc R . . H43C H 0.6894 0.4533 0.5959 0.1018 Uiso 1.0 4 calc R . . H44A H 0.5285 0.3180 0.6178 0.1097 Uiso 1.0 4 calc R . . H44B H 0.4670 0.3380 0.5535 0.1097 Uiso 1.0 4 calc R . . H44C H 0.4687 0.3850 0.6200 0.1097 Uiso 1.0 4 calc R . . H45 H 0.6968 0.3862 0.3167 0.0501 Uiso 1.0 4 calc R . . H46A H 0.8777 0.3432 0.3447 0.0676 Uiso 1.0 4 calc R . . H46B H 0.8381 0.4160 0.3622 0.0676 Uiso 1.0 4 calc R . . H46C H 0.8501 0.3932 0.2841 0.0676 Uiso 1.0 4 calc R . . H47A H 0.7722 0.2559 0.2912 0.0650 Uiso 1.0 4 calc R . . H47B H 0.7455 0.3089 0.2329 0.0650 Uiso 1.0 4 calc R . . H47C H 0.6682 0.2753 0.2791 0.0650 Uiso 1.0 4 calc R . . H50 H 0.7666 0.7112 0.3048 0.0543 Uiso 1.0 4 calc R . . H51 H 0.7300 0.7831 0.3933 0.0566 Uiso 1.0 4 calc R . . H52 H 0.6381 0.7461 0.4840 0.0539 Uiso 1.0 4 calc R . . H54 H 0.6903 0.5406 0.2864 0.0476 Uiso 1.0 4 calc R . . H55A H 0.8365 0.5415 0.3328 0.0788 Uiso 1.0 4 calc R . . H55B H 0.8633 0.6050 0.2868 0.0788 Uiso 1.0 4 calc R . . H55C H 0.8434 0.5341 0.2513 0.0788 Uiso 1.0 4 calc R . . H56A H 0.7232 0.5814 0.1771 0.0752 Uiso 1.0 4 calc R . . H56B H 0.7446 0.6543 0.2077 0.0752 Uiso 1.0 4 calc R . . H56C H 0.6434 0.6253 0.2100 0.0752 Uiso 1.0 4 calc R . . H57 H 0.5368 0.5812 0.4970 0.0474 Uiso 1.0 4 calc R . . H58A H 0.5897 0.6061 0.6122 0.0702 Uiso 1.0 4 calc R . . H58B H 0.6639 0.6544 0.5783 0.0702 Uiso 1.0 4 calc R . . H58C H 0.6656 0.5755 0.5626 0.0702 Uiso 1.0 4 calc R . . H59A H 0.4480 0.6799 0.4872 0.0660 Uiso 1.0 4 calc R . . H59B H 0.5130 0.7179 0.5402 0.0660 Uiso 1.0 4 calc R . . H59C H 0.4517 0.6564 0.5655 0.0660 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.0484(5) 0.0595(6) 0.0373(4) -0.0026(4) -0.0025(5) 0.0015(4) Cu31 0.0466(5) 0.0573(6) 0.0331(4) 0.0031(4) 0.0006(4) 0.0002(4) Cl1 0.0398(11) 0.0874(16) 0.0428(9) -0.0072(9) 0.0050(8) 0.0049(9) Cl2 0.0886(17) 0.1025(17) 0.0350(9) -0.0093(12) -0.0005(10) -0.0005(9) Cl31 0.0896(15) 0.0657(13) 0.0372(8) 0.0236(11) 0.0007(9) -0.0021(8) Cl32 0.0391(10) 0.1006(16) 0.0364(8) -0.0081(10) 0.0057(8) -0.0105(9) N2 0.029(3) 0.026(3) 0.031(3) 0.001(2) 0.005(2) 0.0025(19) N5 0.036(3) 0.026(3) 0.038(3) 0.000(3) 0.002(3) -0.001(2) N32 0.026(3) 0.026(3) 0.033(3) 0.001(2) -0.004(2) 0.001(2) N35 0.030(3) 0.027(3) 0.032(3) -0.002(2) -0.005(2) -0.001(2) C1 0.028(4) 0.030(4) 0.033(3) -0.001(3) 0.002(3) -0.001(3) C3 0.032(4) 0.035(4) 0.039(3) 0.001(3) 0.005(3) -0.000(3) C4 0.029(4) 0.037(4) 0.032(3) -0.003(3) 0.005(3) -0.002(3) C6 0.034(4) 0.025(4) 0.038(3) -0.001(3) 0.005(3) 0.001(3) C7 0.036(4) 0.030(4) 0.046(4) -0.002(3) -0.001(3) 0.005(3) C8 0.045(5) 0.039(4) 0.064(5) 0.006(4) -0.003(4) 0.013(4) C9 0.057(5) 0.032(4) 0.073(5) 0.006(4) 0.003(4) -0.012(4) C10 0.055(5) 0.037(4) 0.065(5) 0.003(4) -0.002(4) -0.009(4) C11 0.039(4) 0.028(4) 0.043(4) 0.000(3) 0.002(3) -0.007(3) C12 0.037(4) 0.038(4) 0.042(3) 0.002(3) -0.003(3) 0.007(3) C13 0.039(4) 0.058(5) 0.065(5) 0.001(4) -0.006(4) 0.003(4) C14 0.073(6) 0.066(6) 0.048(4) -0.016(5) 0.007(4) 0.010(4) C15 0.062(5) 0.037(4) 0.036(3) 0.005(4) -0.007(3) -0.011(3) C16 0.078(6) 0.074(6) 0.046(4) 0.001(4) -0.003(5) -0.001(5) C17 0.057(5) 0.054(5) 0.059(5) 0.001(4) -0.010(4) -0.005(4) C18 0.033(4) 0.025(4) 0.038(3) 0.001(3) 0.005(3) 0.004(3) C19 0.042(4) 0.032(4) 0.048(4) -0.004(3) 0.006(3) -0.006(3) C20 0.060(5) 0.031(4) 0.050(4) -0.000(4) 0.009(4) 0.011(3) C21 0.047(5) 0.030(4) 0.074(5) -0.006(3) 0.009(4) -0.004(4) C22 0.043(4) 0.042(4) 0.064(5) -0.006(4) -0.004(4) -0.007(4) C23 0.037(4) 0.032(4) 0.051(4) -0.003(3) 0.003(3) -0.005(3) C24 0.064(5) 0.036(4) 0.038(3) -0.005(4) 0.003(3) 0.000(3) C25 0.100(7) 0.080(6) 0.054(5) -0.014(5) 0.014(5) -0.021(5) C26 0.090(7) 0.053(5) 0.078(5) 0.006(5) -0.038(5) -0.002(4) C27 0.057(5) 0.047(5) 0.052(4) -0.009(4) -0.017(4) -0.002(3) C28 0.067(6) 0.055(6) 0.094(6) 0.009(5) -0.028(5) -0.010(5) C29 0.084(7) 0.095(7) 0.054(5) -0.004(6) -0.018(5) -0.011(5) C31 0.034(4) 0.028(4) 0.021(3) -0.000(3) -0.001(3) -0.002(3) C33 0.032(4) 0.030(4) 0.034(3) -0.005(3) -0.003(3) -0.001(3) C34 0.029(4) 0.033(4) 0.036(3) 0.002(3) -0.009(3) -0.003(3) C36 0.030(4) 0.027(4) 0.039(3) 0.003(3) -0.004(3) -0.001(3) C37 0.044(4) 0.028(4) 0.040(4) 0.007(3) -0.001(3) 0.002(3) C38 0.061(5) 0.045(5) 0.048(4) 0.010(4) 0.010(4) 0.015(3) C39 0.057(5) 0.039(4) 0.056(4) 0.018(4) 0.011(4) 0.012(4) C40 0.049(4) 0.034(4) 0.052(4) 0.009(4) 0.006(3) -0.002(3) C41 0.036(4) 0.032(4) 0.037(3) -0.003(3) 0.006(3) -0.001(3) C42 0.056(5) 0.045(4) 0.034(3) 0.013(4) 0.010(3) 0.004(3) C43 0.105(7) 0.085(7) 0.065(6) 0.039(6) -0.020(5) -0.027(5) C44 0.091(7) 0.058(6) 0.125(8) 0.020(5) 0.069(6) 0.019(5) C45 0.043(4) 0.038(4) 0.044(4) 0.006(3) 0.006(3) -0.004(3) C46 0.061(5) 0.056(5) 0.052(4) -0.015(4) 0.018(4) -0.004(4) C47 0.052(5) 0.060(5) 0.051(4) -0.005(4) 0.010(4) -0.007(4) C48 0.037(4) 0.025(4) 0.033(3) 0.004(3) -0.009(3) 0.003(3) C49 0.031(4) 0.036(4) 0.043(4) -0.001(3) -0.004(3) 0.009(3) C50 0.044(5) 0.034(4) 0.057(4) -0.006(3) 0.010(4) 0.002(3) C51 0.047(4) 0.034(4) 0.060(4) -0.002(4) -0.001(4) 0.005(3) C52 0.055(5) 0.032(4) 0.047(4) 0.003(4) -0.004(3) -0.004(3) C53 0.039(4) 0.029(4) 0.032(3) 0.001(3) -0.004(3) 0.001(3) C54 0.039(4) 0.043(4) 0.037(3) -0.005(3) 0.005(3) -0.001(3) C55 0.056(5) 0.059(6) 0.082(6) 0.010(4) 0.010(5) -0.011(4) C56 0.078(6) 0.070(6) 0.040(4) -0.011(5) -0.003(4) -0.004(4) C57 0.059(5) 0.027(4) 0.033(3) -0.002(3) -0.001(3) -0.002(3) C58 0.069(6) 0.060(6) 0.047(4) 0.006(4) 0.004(4) 0.002(4) C59 0.062(5) 0.054(5) 0.049(4) 0.007(4) 0.008(4) 0.002(4) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu1 Cl1 2.096(2) yes . . Cu1 Cl2 2.093(2) yes . . Cu31 Cl31 2.0984(19) yes . . Cu31 Cl32 2.107(2) yes . . N2 C1 1.303(8) yes . . N2 C3 1.474(8) yes . . N2 C6 1.453(8) yes . . N5 C1 1.312(8) yes . . N5 C4 1.483(8) yes . . N5 C18 1.441(8) yes . . N32 C31 1.301(8) yes . . N32 C33 1.481(8) yes . . N32 C36 1.455(8) yes . . N35 C31 1.296(8) yes . . N35 C34 1.489(8) yes . . N35 C48 1.439(8) yes . . C3 C4 1.539(9) yes . . C6 C7 1.397(9) yes . . C6 C11 1.390(9) yes . . C7 C8 1.397(9) yes . . C7 C12 1.512(9) yes . . C8 C9 1.380(10) yes . . C9 C10 1.383(11) yes . . C10 C11 1.396(10) yes . . C11 C15 1.530(9) yes . . C12 C13 1.535(10) yes . . C12 C14 1.530(10) yes . . C15 C16 1.516(10) yes . . C15 C17 1.552(11) yes . . C18 C19 1.405(9) yes . . C18 C23 1.402(9) yes . . C19 C20 1.398(9) yes . . C19 C24 1.517(9) yes . . C20 C21 1.374(10) yes . . C21 C22 1.382(10) yes . . C22 C23 1.394(10) yes . . C23 C27 1.515(9) yes . . C24 C25 1.529(11) yes . . C24 C26 1.546(11) yes . . C27 C28 1.546(11) yes . . C27 C29 1.520(11) yes . . C33 C34 1.547(8) yes . . C36 C37 1.395(8) yes . . C36 C41 1.411(8) yes . . C37 C38 1.391(9) yes . . C37 C42 1.517(9) yes . . C38 C39 1.391(10) yes . . C39 C40 1.372(9) yes . . C40 C41 1.382(9) yes . . C41 C45 1.525(8) yes . . C42 C43 1.524(11) yes . . C42 C44 1.513(12) yes . . C45 C46 1.515(11) yes . . C45 C47 1.531(10) yes . . C48 C49 1.390(8) yes . . C48 C53 1.418(8) yes . . C49 C50 1.389(9) yes . . C49 C54 1.519(9) yes . . C50 C51 1.371(10) yes . . C51 C52 1.405(9) yes . . C52 C53 1.392(9) yes . . C53 C57 1.525(8) yes . . C54 C55 1.518(11) yes . . C54 C56 1.510(9) yes . . C57 C58 1.525(10) yes . . C57 C59 1.533(10) yes . . C1 H1 0.950 no . . C3 H3A 0.990 no . . C3 H3B 0.990 no . . C4 H4A 0.990 no . . C4 H4B 0.990 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C12 H12 1.000 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C15 H15 1.000 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . C17 H17A 0.980 no . . C17 H17B 0.980 no . . C17 H17C 0.980 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C24 H24 1.000 no . . C25 H25A 0.980 no . . C25 H25B 0.980 no . . C25 H25C 0.980 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27 1.000 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 no . . C29 H29A 0.980 no . . C29 H29B 0.980 no . . C29 H29C 0.980 no . . C31 H31 0.950 no . . C33 H33A 0.990 no . . C33 H33B 0.990 no . . C34 H34A 0.990 no . . C34 H34B 0.990 no . . C38 H38 0.950 no . . C39 H39 0.950 no . . C40 H40 0.950 no . . C42 H42 1.000 no . . C43 H43A 0.980 no . . C43 H43B 0.980 no . . C43 H43C 0.980 no . . C44 H44A 0.980 no . . C44 H44B 0.980 no . . C44 H44C 0.980 no . . C45 H45 1.000 no . . C46 H46A 0.980 no . . C46 H46B 0.980 no . . C46 H46C 0.980 no . . C47 H47A 0.980 no . . C47 H47B 0.980 no . . C47 H47C 0.980 no . . C50 H50 0.950 no . . C51 H51 0.950 no . . C52 H52 0.950 no . . C54 H54 1.000 no . . C55 H55A 0.980 no . . C55 H55B 0.980 no . . C55 H55C 0.980 no . . C56 H56A 0.980 no . . C56 H56B 0.980 no . . C56 H56C 0.980 no . . C57 H57 1.000 no . . C58 H58A 0.980 no . . C58 H58B 0.980 no . . C58 H58C 0.980 no . . C59 H59A 0.980 no . . C59 H59B 0.980 no . . C59 H59C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl1 Cu1 Cl2 176.86(10) yes . . . Cl31 Cu31 Cl32 177.83(9) yes . . . C1 N2 C3 110.6(5) yes . . . C1 N2 C6 123.9(5) yes . . . C3 N2 C6 125.4(5) yes . . . C1 N5 C4 110.1(5) yes . . . C1 N5 C18 125.1(5) yes . . . C4 N5 C18 124.8(5) yes . . . C31 N32 C33 110.5(5) yes . . . C31 N32 C36 125.5(5) yes . . . C33 N32 C36 123.9(5) yes . . . C31 N35 C34 109.7(5) yes . . . C31 N35 C48 125.9(5) yes . . . C34 N35 C48 124.4(5) yes . . . N2 C1 N5 113.8(6) yes . . . N2 C3 C4 102.8(5) yes . . . N5 C4 C3 102.6(5) yes . . . N2 C6 C7 117.5(5) yes . . . N2 C6 C11 118.5(5) yes . . . C7 C6 C11 123.9(6) yes . . . C6 C7 C8 116.1(6) yes . . . C6 C7 C12 123.0(6) yes . . . C8 C7 C12 120.9(6) yes . . . C7 C8 C9 121.6(7) yes . . . C8 C9 C10 120.5(7) yes . . . C9 C10 C11 120.4(7) yes . . . C6 C11 C10 117.4(6) yes . . . C6 C11 C15 123.1(6) yes . . . C10 C11 C15 119.4(6) yes . . . C7 C12 C13 111.5(6) yes . . . C7 C12 C14 111.5(6) yes . . . C13 C12 C14 110.9(6) yes . . . C11 C15 C16 112.3(6) yes . . . C11 C15 C17 109.4(6) yes . . . C16 C15 C17 111.1(6) yes . . . N5 C18 C19 117.9(5) yes . . . N5 C18 C23 119.0(5) yes . . . C19 C18 C23 123.1(6) yes . . . C18 C19 C20 116.9(6) yes . . . C18 C19 C24 122.2(6) yes . . . C20 C19 C24 120.9(6) yes . . . C19 C20 C21 121.5(6) yes . . . C20 C21 C22 120.0(7) yes . . . C21 C22 C23 121.8(7) yes . . . C18 C23 C22 116.6(6) yes . . . C18 C23 C27 122.0(6) yes . . . C22 C23 C27 121.2(6) yes . . . C19 C24 C25 110.3(6) yes . . . C19 C24 C26 111.9(6) yes . . . C25 C24 C26 111.1(6) yes . . . C23 C27 C28 109.6(6) yes . . . C23 C27 C29 112.8(6) yes . . . C28 C27 C29 110.9(7) yes . . . N32 C31 N35 114.8(6) yes . . . N32 C33 C34 102.0(5) yes . . . N35 C34 C33 102.9(5) yes . . . N32 C36 C37 118.8(5) yes . . . N32 C36 C41 118.1(5) yes . . . C37 C36 C41 123.2(6) yes . . . C36 C37 C38 117.1(6) yes . . . C36 C37 C42 122.8(6) yes . . . C38 C37 C42 120.0(6) yes . . . C37 C38 C39 120.8(6) yes . . . C38 C39 C40 120.4(7) yes . . . C39 C40 C41 121.7(6) yes . . . C36 C41 C40 116.8(5) yes . . . C36 C41 C45 122.1(6) yes . . . C40 C41 C45 121.0(6) yes . . . C37 C42 C43 111.5(6) yes . . . C37 C42 C44 111.7(6) yes . . . C43 C42 C44 111.2(7) yes . . . C41 C45 C46 109.1(5) yes . . . C41 C45 C47 112.7(6) yes . . . C46 C45 C47 110.8(6) yes . . . N35 C48 C49 119.2(5) yes . . . N35 C48 C53 118.0(5) yes . . . C49 C48 C53 122.8(6) yes . . . C48 C49 C50 117.7(6) yes . . . C48 C49 C54 122.1(6) yes . . . C50 C49 C54 120.2(6) yes . . . C49 C50 C51 121.6(6) yes . . . C50 C51 C52 120.1(6) yes . . . C51 C52 C53 120.7(6) yes . . . C48 C53 C52 117.1(6) yes . . . C48 C53 C57 122.0(6) yes . . . C52 C53 C57 120.8(6) yes . . . C49 C54 C55 109.5(6) yes . . . C49 C54 C56 112.0(6) yes . . . C55 C54 C56 110.7(6) yes . . . C53 C57 C58 109.3(6) yes . . . C53 C57 C59 111.3(5) yes . . . C58 C57 C59 111.2(5) yes . . . N2 C1 H1 123.077 no . . . N5 C1 H1 123.102 no . . . N2 C3 H3A 111.199 no . . . N2 C3 H3B 111.207 no . . . C4 C3 H3A 111.207 no . . . C4 C3 H3B 111.201 no . . . H3A C3 H3B 109.131 no . . . N5 C4 H4A 111.242 no . . . N5 C4 H4B 111.244 no . . . C3 C4 H4A 111.231 no . . . C3 C4 H4B 111.228 no . . . H4A C4 H4B 109.153 no . . . C7 C8 H8 119.206 no . . . C9 C8 H8 119.198 no . . . C8 C9 H9 119.730 no . . . C10 C9 H9 119.749 no . . . C9 C10 H10 119.814 no . . . C11 C10 H10 119.828 no . . . C7 C12 H12 107.573 no . . . C13 C12 H12 107.583 no . . . C14 C12 H12 107.576 no . . . C12 C13 H13A 109.464 no . . . C12 C13 H13B 109.473 no . . . C12 C13 H13C 109.471 no . . . H13A C13 H13B 109.466 no . . . H13A C13 H13C 109.475 no . . . H13B C13 H13C 109.478 no . . . C12 C14 H14A 109.465 no . . . C12 C14 H14B 109.473 no . . . C12 C14 H14C 109.468 no . . . H14A C14 H14B 109.468 no . . . H14A C14 H14C 109.476 no . . . H14B C14 H14C 109.478 no . . . C11 C15 H15 107.970 no . . . C16 C15 H15 107.967 no . . . C17 C15 H15 107.968 no . . . C15 C16 H16A 109.467 no . . . C15 C16 H16B 109.470 no . . . C15 C16 H16C 109.462 no . . . H16A C16 H16B 109.473 no . . . H16A C16 H16C 109.481 no . . . H16B C16 H16C 109.474 no . . . C15 C17 H17A 109.471 no . . . C15 C17 H17B 109.474 no . . . C15 C17 H17C 109.468 no . . . H17A C17 H17B 109.461 no . . . H17A C17 H17C 109.469 no . . . H17B C17 H17C 109.485 no . . . C19 C20 H20 119.240 no . . . C21 C20 H20 119.247 no . . . C20 C21 H21 120.021 no . . . C22 C21 H21 120.004 no . . . C21 C22 H22 119.082 no . . . C23 C22 H22 119.082 no . . . C19 C24 H24 107.805 no . . . C25 C24 H24 107.803 no . . . C26 C24 H24 107.797 no . . . C24 C25 H25A 109.468 no . . . C24 C25 H25B 109.473 no . . . C24 C25 H25C 109.469 no . . . H25A C25 H25B 109.464 no . . . H25A C25 H25C 109.477 no . . . H25B C25 H25C 109.476 no . . . C24 C26 H26A 109.477 no . . . C24 C26 H26B 109.461 no . . . C24 C26 H26C 109.469 no . . . H26A C26 H26B 109.460 no . . . H26A C26 H26C 109.484 no . . . H26B C26 H26C 109.476 no . . . C23 C27 H27 107.802 no . . . C28 C27 H27 107.803 no . . . C29 C27 H27 107.810 no . . . C27 C28 H28A 109.463 no . . . C27 C28 H28B 109.471 no . . . C27 C28 H28C 109.474 no . . . H28A C28 H28B 109.473 no . . . H28A C28 H28C 109.470 no . . . H28B C28 H28C 109.476 no . . . C27 C29 H29A 109.473 no . . . C27 C29 H29B 109.471 no . . . C27 C29 H29C 109.478 no . . . H29A C29 H29B 109.467 no . . . H29A C29 H29C 109.475 no . . . H29B C29 H29C 109.463 no . . . N32 C31 H31 122.569 no . . . N35 C31 H31 122.585 no . . . N32 C33 H33A 111.360 no . . . N32 C33 H33B 111.359 no . . . C34 C33 H33A 111.370 no . . . C34 C33 H33B 111.358 no . . . H33A C33 H33B 109.229 no . . . N35 C34 H34A 111.191 no . . . N35 C34 H34B 111.187 no . . . C33 C34 H34A 111.187 no . . . C33 C34 H34B 111.189 no . . . H34A C34 H34B 109.116 no . . . C37 C38 H38 119.609 no . . . C39 C38 H38 119.604 no . . . C38 C39 H39 119.785 no . . . C40 C39 H39 119.784 no . . . C39 C40 H40 119.166 no . . . C41 C40 H40 119.163 no . . . C37 C42 H42 107.426 no . . . C43 C42 H42 107.414 no . . . C44 C42 H42 107.420 no . . . C42 C43 H43A 109.470 no . . . C42 C43 H43B 109.479 no . . . C42 C43 H43C 109.476 no . . . H43A C43 H43B 109.468 no . . . H43A C43 H43C 109.479 no . . . H43B C43 H43C 109.456 no . . . C42 C44 H44A 109.468 no . . . C42 C44 H44B 109.466 no . . . C42 C44 H44C 109.475 no . . . H44A C44 H44B 109.475 no . . . H44A C44 H44C 109.474 no . . . H44B C44 H44C 109.470 no . . . C41 C45 H45 108.037 no . . . C46 C45 H45 108.031 no . . . C47 C45 H45 108.040 no . . . C45 C46 H46A 109.474 no . . . C45 C46 H46B 109.472 no . . . C45 C46 H46C 109.468 no . . . H46A C46 H46B 109.471 no . . . H46A C46 H46C 109.474 no . . . H46B C46 H46C 109.468 no . . . C45 C47 H47A 109.477 no . . . C45 C47 H47B 109.474 no . . . C45 C47 H47C 109.477 no . . . H47A C47 H47B 109.466 no . . . H47A C47 H47C 109.475 no . . . H47B C47 H47C 109.458 no . . . C49 C50 H50 119.172 no . . . C51 C50 H50 119.188 no . . . C50 C51 H51 119.935 no . . . C52 C51 H51 119.949 no . . . C51 C52 H52 119.640 no . . . C53 C52 H52 119.655 no . . . C49 C54 H54 108.165 no . . . C55 C54 H54 108.146 no . . . C56 C54 H54 108.153 no . . . C54 C55 H55A 109.469 no . . . C54 C55 H55B 109.463 no . . . C54 C55 H55C 109.472 no . . . H55A C55 H55B 109.478 no . . . H55A C55 H55C 109.474 no . . . H55B C55 H55C 109.472 no . . . C54 C56 H56A 109.477 no . . . C54 C56 H56B 109.469 no . . . C54 C56 H56C 109.466 no . . . H56A C56 H56B 109.474 no . . . H56A C56 H56C 109.468 no . . . H56B C56 H56C 109.473 no . . . C53 C57 H57 108.313 no . . . C58 C57 H57 108.323 no . . . C59 C57 H57 108.311 no . . . C57 C58 H58A 109.474 no . . . C57 C58 H58B 109.477 no . . . C57 C58 H58C 109.465 no . . . H58A C58 H58B 109.477 no . . . H58A C58 H58C 109.471 no . . . H58B C58 H58C 109.463 no . . . C57 C59 H59A 109.472 no . . . C57 C59 H59B 109.476 no . . . C57 C59 H59C 109.459 no . . . H59A C59 H59B 109.483 no . . . H59A C59 H59C 109.465 no . . . H59B C59 H59C 109.472 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 N2 C3 C4 1.5(6) no . . . . C3 N2 C1 N5 -1.6(7) no . . . . C1 N2 C6 C7 88.5(7) no . . . . C1 N2 C6 C11 -88.6(7) no . . . . C6 N2 C1 N5 -178.9(5) no . . . . C3 N2 C6 C7 -88.5(7) no . . . . C3 N2 C6 C11 94.4(6) no . . . . C6 N2 C3 C4 178.8(5) no . . . . C1 N5 C4 C3 0.1(6) no . . . . C4 N5 C1 N2 0.9(7) no . . . . C1 N5 C18 C19 88.4(7) no . . . . C1 N5 C18 C23 -89.2(7) no . . . . C18 N5 C1 N2 -179.4(5) no . . . . C4 N5 C18 C19 -91.9(6) no . . . . C4 N5 C18 C23 90.5(7) no . . . . C18 N5 C4 C3 -179.6(5) no . . . . C31 N32 C33 C34 1.1(5) no . . . . C33 N32 C31 N35 -1.0(6) no . . . . C31 N32 C36 C37 85.7(7) no . . . . C31 N32 C36 C41 -93.8(6) no . . . . C36 N32 C31 N35 -178.7(5) no . . . . C33 N32 C36 C37 -91.7(6) no . . . . C33 N32 C36 C41 88.8(6) no . . . . C36 N32 C33 C34 178.8(4) no . . . . C31 N35 C34 C33 0.3(6) no . . . . C34 N35 C31 N32 0.4(6) no . . . . C31 N35 C48 C49 87.1(7) no . . . . C31 N35 C48 C53 -90.7(7) no . . . . C48 N35 C31 N32 -177.8(5) no . . . . C34 N35 C48 C49 -90.8(7) no . . . . C34 N35 C48 C53 91.3(6) no . . . . C48 N35 C34 C33 178.6(5) no . . . . N2 C3 C4 N5 -0.9(5) no . . . . N2 C6 C7 C8 -176.0(5) no . . . . N2 C6 C7 C12 3.2(9) no . . . . N2 C6 C11 C10 174.3(5) no . . . . N2 C6 C11 C15 -5.4(9) no . . . . C7 C6 C11 C10 -2.6(9) no . . . . C7 C6 C11 C15 177.7(5) no . . . . C11 C6 C7 C8 0.9(9) no . . . . C11 C6 C7 C12 -179.9(5) no . . . . C6 C7 C8 C9 1.5(9) no . . . . C6 C7 C12 C13 -116.6(6) no . . . . C6 C7 C12 C14 118.9(6) no . . . . C8 C7 C12 C13 62.5(8) no . . . . C8 C7 C12 C14 -62.0(8) no . . . . C12 C7 C8 C9 -177.7(6) no . . . . C7 C8 C9 C10 -2.1(11) no . . . . C8 C9 C10 C11 0.4(11) no . . . . C9 C10 C11 C6 1.9(10) no . . . . C9 C10 C11 C15 -178.4(6) no . . . . C6 C11 C15 C16 124.7(6) no . . . . C6 C11 C15 C17 -111.5(6) no . . . . C10 C11 C15 C16 -54.9(8) no . . . . C10 C11 C15 C17 68.9(7) no . . . . N5 C18 C19 C20 -176.0(5) no . . . . N5 C18 C19 C24 2.4(8) no . . . . N5 C18 C23 C22 175.5(5) no . . . . N5 C18 C23 C27 0.1(9) no . . . . C19 C18 C23 C22 -2.0(9) no . . . . C19 C18 C23 C27 -177.4(5) no . . . . C23 C18 C19 C20 1.5(9) no . . . . C23 C18 C19 C24 179.9(5) no . . . . C18 C19 C20 C21 0.5(9) no . . . . C18 C19 C24 C25 -107.6(6) no . . . . C18 C19 C24 C26 128.2(6) no . . . . C20 C19 C24 C25 70.7(8) no . . . . C20 C19 C24 C26 -53.5(8) no . . . . C24 C19 C20 C21 -177.9(6) no . . . . C19 C20 C21 C22 -1.9(10) no . . . . C20 C21 C22 C23 1.4(10) no . . . . C21 C22 C23 C18 0.5(10) no . . . . C21 C22 C23 C27 176.0(6) no . . . . C18 C23 C27 C28 98.3(7) no . . . . C18 C23 C27 C29 -137.6(6) no . . . . C22 C23 C27 C28 -76.9(8) no . . . . C22 C23 C27 C29 47.1(9) no . . . . N32 C33 C34 N35 -0.8(5) no . . . . N32 C36 C37 C38 -177.5(5) no . . . . N32 C36 C37 C42 0.9(8) no . . . . N32 C36 C41 C40 178.2(5) no . . . . N32 C36 C41 C45 2.7(8) no . . . . C37 C36 C41 C40 -1.2(9) no . . . . C37 C36 C41 C45 -176.7(5) no . . . . C41 C36 C37 C38 1.9(9) no . . . . C41 C36 C37 C42 -179.6(5) no . . . . C36 C37 C38 C39 -1.8(9) no . . . . C36 C37 C42 C43 -109.8(6) no . . . . C36 C37 C42 C44 125.2(6) no . . . . C38 C37 C42 C43 68.6(8) no . . . . C38 C37 C42 C44 -56.4(8) no . . . . C42 C37 C38 C39 179.7(6) no . . . . C37 C38 C39 C40 1.0(10) no . . . . C38 C39 C40 C41 -0.3(10) no . . . . C39 C40 C41 C36 0.4(9) no . . . . C39 C40 C41 C45 175.9(6) no . . . . C36 C41 C45 C46 99.9(7) no . . . . C36 C41 C45 C47 -136.6(6) no . . . . C40 C41 C45 C46 -75.5(7) no . . . . C40 C41 C45 C47 48.1(8) no . . . . N35 C48 C49 C50 -176.8(5) no . . . . N35 C48 C49 C54 2.9(8) no . . . . N35 C48 C53 C52 176.0(5) no . . . . N35 C48 C53 C57 0.2(8) no . . . . C49 C48 C53 C52 -1.7(9) no . . . . C49 C48 C53 C57 -177.5(5) no . . . . C53 C48 C49 C50 0.9(9) no . . . . C53 C48 C49 C54 -179.4(5) no . . . . C48 C49 C50 C51 0.4(9) no . . . . C48 C49 C54 C55 -107.2(6) no . . . . C48 C49 C54 C56 129.6(6) no . . . . C50 C49 C54 C55 72.5(7) no . . . . C50 C49 C54 C56 -50.7(8) no . . . . C54 C49 C50 C51 -179.3(5) no . . . . C49 C50 C51 C52 -0.8(10) no . . . . C50 C51 C52 C53 -0.0(10) no . . . . C51 C52 C53 C48 1.2(9) no . . . . C51 C52 C53 C57 177.1(5) no . . . . C48 C53 C57 C58 101.9(6) no . . . . C48 C53 C57 C59 -134.9(6) no . . . . C52 C53 C57 C58 -73.8(7) no . . . . C52 C53 C57 C59 49.5(7) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 N2 C12 2.892(8) no . . N2 C15 2.923(8) no . . N2 C18 3.568(8) no . . N5 C6 3.574(8) no . . N5 C24 2.887(8) no . . N5 C27 2.904(9) no . . N32 C42 2.917(8) no . . N32 C45 2.906(8) no . . N32 C48 3.567(8) no . . N35 C36 3.579(8) no . . N35 C54 2.901(8) no . . N35 C57 2.901(8) no . . C1 C7 3.257(8) no . . C1 C11 3.268(8) no . . C1 C12 3.469(8) no . . C1 C15 3.520(9) no . . C1 C19 3.279(9) no . . C1 C23 3.300(9) no . . C1 C24 3.470(9) no . . C1 C27 3.489(9) no . . C3 C7 3.408(9) no . . C3 C11 3.462(9) no . . C3 C12 3.538(9) no . . C4 C19 3.434(9) no . . C4 C23 3.437(9) no . . C4 C24 3.590(8) no . . C6 C9 2.735(10) no . . C6 C13 3.598(9) no . . C6 C17 3.552(10) no . . C7 C10 2.814(10) no . . C8 C11 2.789(10) no . . C8 C13 3.113(10) no . . C8 C14 3.107(10) no . . C10 C16 3.045(11) no . . C10 C17 3.131(11) no . . C18 C21 2.752(9) no . . C18 C25 3.509(10) no . . C18 C28 3.427(11) no . . C19 C22 2.795(10) no . . C20 C23 2.804(9) no . . C20 C25 3.162(11) no . . C20 C26 3.057(11) no . . C22 C28 3.215(11) no . . C22 C29 3.015(10) no . . C31 C37 3.275(8) no . . C31 C41 3.333(8) no . . C31 C42 3.459(9) no . . C31 C45 3.525(9) no . . C31 C49 3.275(8) no . . C31 C53 3.302(9) no . . C31 C54 3.475(8) no . . C31 C57 3.492(8) no . . C33 C37 3.437(8) no . . C33 C41 3.416(9) no . . C33 C45 3.593(9) no . . C34 C49 3.432(9) no . . C34 C53 3.439(9) no . . C34 C54 3.592(9) no . . C36 C39 2.740(9) no . . C36 C43 3.539(10) no . . C36 C46 3.427(10) no . . C37 C40 2.798(9) no . . C38 C41 2.802(9) no . . C38 C43 3.145(12) no . . C38 C44 3.039(12) no . . C40 C46 3.173(10) no . . C40 C47 3.025(9) no . . C48 C51 2.755(9) no . . C48 C55 3.475(10) no . . C48 C58 3.458(9) no . . C49 C52 2.805(9) no . . C50 C53 2.803(9) no . . C50 C55 3.144(11) no . . C50 C56 3.003(10) no . . C52 C58 3.169(10) no . . C52 C59 3.010(10) no . . Cl1 C1 3.390(7) no . 3_455 Cl1 C3 3.539(7) no . . Cl1 C4 3.587(6) no . . Cl2 C3 3.530(6) no . 2_554 Cl2 C4 3.504(6) no . 2_554 Cl31 C33 3.577(6) no . 3_465 Cl31 C34 3.564(6) no . 3_465 Cl32 C31 3.406(6) no . 4_664 Cl32 C33 3.575(6) no . 2_554 C1 Cl1 3.390(7) no . 3_555 C3 Cl1 3.539(7) no . . C3 Cl2 3.530(6) no . 2_555 C4 Cl1 3.587(6) no . . C4 Cl2 3.504(6) no . 2_555 C4 C13 3.552(9) no . 3_455 C13 C4 3.552(9) no . 3_555 C31 Cl32 3.406(6) no . 4_665 C33 Cl31 3.577(6) no . 3_565 C33 Cl32 3.575(6) no . 2_555 C34 Cl31 3.564(6) no . 3_565 N2 H4A 3.0192 no . . N2 H4B 3.0315 no . . N2 H12 2.3800 no . . N2 H15 2.4272 no . . N2 H24 3.5099 no . . N5 H3A 3.0236 no . . N5 H3B 3.0362 no . . N5 H12 3.4643 no . . N5 H15 3.5390 no . . N5 H24 2.3931 no . . N5 H25A 3.4847 no . . N5 H27 2.4428 no . . N5 H28C 3.3013 no . . N32 H34A 3.0199 no . . N32 H34B 3.0308 no . . N32 H42 2.4138 no . . N32 H45 2.4310 no . . N32 H46B 3.3434 no . . N32 H54 3.5258 no . . N35 H33A 3.0390 no . . N35 H33B 3.0497 no . . N35 H42 3.4945 no . . N35 H54 2.4203 no . . N35 H55A 3.4611 no . . N35 H57 2.4336 no . . N35 H58C 3.3769 no . . C1 H3A 2.9378 no . . C1 H3B 2.9555 no . . C1 H4A 2.9529 no . . C1 H4B 2.9544 no . . C1 H12 2.8394 no . . C1 H13A 3.5934 no . . C1 H15 2.8760 no . . C1 H24 2.9007 no . . C1 H25A 3.3099 no . . C1 H27 2.9915 no . . C1 H28C 3.0917 no . . C3 H1 3.1956 no . . C3 H12 2.8316 no . . C3 H15 2.9962 no . . C3 H24 3.5875 no . . C4 H1 3.2033 no . . C4 H12 3.5426 no . . C4 H24 2.8573 no . . C4 H27 2.8693 no . . C6 H1 2.6637 no . . C6 H3A 2.8813 no . . C6 H3B 2.8950 no . . C6 H8 3.2350 no . . C6 H10 3.2443 no . . C6 H12 2.5843 no . . C6 H13A 3.5059 no . . C6 H14B 3.5313 no . . C6 H15 2.6088 no . . C6 H17C 3.4152 no . . C7 H1 3.3592 no . . C7 H3A 3.3039 no . . C7 H9 3.2751 no . . C7 H13A 2.7089 no . . C7 H13B 2.7193 no . . C7 H13C 3.3567 no . . C7 H14A 2.7162 no . . C7 H14B 2.7069 no . . C7 H14C 3.3544 no . . C8 H10 3.2532 no . . C8 H12 3.3225 no . . C8 H13A 3.3746 no . . C8 H13B 2.8419 no . . C8 H14A 2.8349 no . . C8 H14B 3.3679 no . . C10 H8 3.2495 no . . C10 H15 3.3244 no . . C10 H16A 2.7621 no . . C10 H16B 3.2840 no . . C10 H17A 2.8669 no . . C10 H17C 3.3972 no . . C11 H1 3.3578 no . . C11 H3B 3.3952 no . . C11 H9 3.2662 no . . C11 H16A 2.7254 no . . C11 H16B 2.7222 no . . C11 H16C 3.3677 no . . C11 H17A 2.7210 no . . C11 H17B 3.3616 no . . C11 H17C 2.6846 no . . C12 H3A 3.1411 no . . C12 H8 2.6784 no . . C13 H8 2.9873 no . . C13 H14A 2.7452 no . . C13 H14B 3.3661 no . . C13 H14C 2.6827 no . . C13 H28A 3.3360 no . . C13 H28C 3.3789 no . . C14 H3A 3.5092 no . . C14 H8 2.9505 no . . C14 H13A 3.3653 no . . C14 H13B 2.7459 no . . C14 H13C 2.6841 no . . C15 H3B 3.2889 no . . C15 H10 2.6687 no . . C16 H10 2.8430 no . . C16 H17A 2.7396 no . . C16 H17B 2.7090 no . . C16 H17C 3.3675 no . . C17 H3B 3.5349 no . . C17 H10 3.0393 no . . C17 H16A 2.7356 no . . C17 H16B 3.3745 no . . C17 H16C 2.6957 no . . C18 H1 2.6872 no . . C18 H4A 2.8814 no . . C18 H4B 2.8766 no . . C18 H20 3.2508 no . . C18 H22 3.2425 no . . C18 H24 2.5885 no . . C18 H25A 3.3649 no . . C18 H27 2.5979 no . . C18 H28C 3.2208 no . . C19 H1 3.3912 no . . C19 H4A 3.3479 no . . C19 H21 3.2730 no . . C19 H25A 2.6861 no . . C19 H25B 2.6926 no . . C19 H25C 3.3433 no . . C19 H26A 2.7340 no . . C19 H26B 2.7346 no . . C19 H26C 3.3733 no . . C20 H22 3.2380 no . . C20 H24 3.3254 no . . C20 H25A 3.4547 no . . C20 H25B 2.8926 no . . C20 H26A 2.7788 no . . C20 H26B 3.2883 no . . C22 H20 3.2399 no . . C22 H27 3.3155 no . . C22 H28B 2.9867 no . . C22 H28C 3.4845 no . . C22 H29A 3.2067 no . . C22 H29B 2.7492 no . . C23 H1 3.4071 no . . C23 H4B 3.3445 no . . C23 H21 3.2776 no . . C23 H28A 3.3442 no . . C23 H28B 2.7195 no . . C23 H28C 2.6607 no . . C23 H29A 2.7227 no . . C23 H29B 2.7305 no . . C23 H29C 3.3621 no . . C24 H4A 3.2248 no . . C24 H20 2.6829 no . . C25 H20 3.0935 no . . C25 H26A 2.7569 no . . C25 H26B 3.3755 no . . C25 H26C 2.7017 no . . C26 H20 2.8447 no . . C26 H25A 3.3785 no . . C26 H25B 2.7562 no . . C26 H25C 2.6944 no . . C27 H4B 3.2454 no . . C27 H22 2.6811 no . . C28 H1 3.5593 no . . C28 H13A 3.2463 no . . C28 H13C 3.5590 no . . C28 H22 3.1996 no . . C28 H29A 3.3688 no . . C28 H29B 2.7316 no . . C28 H29C 2.6904 no . . C29 H22 2.7599 no . . C29 H28A 2.7082 no . . C29 H28B 2.7256 no . . C29 H28C 3.3641 no . . C31 H33A 2.9434 no . . C31 H33B 2.9562 no . . C31 H34A 2.9394 no . . C31 H34B 2.9430 no . . C31 H42 2.8515 no . . C31 H43C 3.4344 no . . C31 H45 2.9913 no . . C31 H46B 3.2090 no . . C31 H54 2.9188 no . . C31 H55A 3.2920 no . . C31 H57 2.9645 no . . C31 H58C 3.1861 no . . C33 H31 3.1974 no . . C33 H42 2.9185 no . . C33 H45 2.8633 no . . C33 H54 3.5996 no . . C34 H31 3.1911 no . . C34 H54 2.8644 no . . C34 H57 2.8843 no . . C36 H31 2.6853 no . . C36 H33A 2.8690 no . . C36 H33B 2.8829 no . . C36 H38 3.2414 no . . C36 H40 3.2435 no . . C36 H42 2.5855 no . . C36 H43C 3.3941 no . . C36 H44B 3.5931 no . . C36 H45 2.6151 no . . C36 H46B 3.2296 no . . C37 H31 3.3667 no . . C37 H33A 3.3427 no . . C37 H39 3.2724 no . . C37 H43A 2.7417 no . . C37 H43B 3.3518 no . . C37 H43C 2.6743 no . . C37 H44A 2.7026 no . . C37 H44B 2.6996 no . . C37 H44C 3.3471 no . . C38 H40 3.2501 no . . C38 H42 3.3104 no . . C38 H43A 2.9121 no . . C38 H43C 3.3890 no . . C38 H44A 2.7549 no . . C38 H44B 3.2827 no . . C40 H38 3.2498 no . . C40 H45 3.3152 no . . C40 H46A 2.9179 no . . C40 H46B 3.4599 no . . C40 H47A 2.7687 no . . C40 H47C 3.2114 no . . C41 H31 3.4558 no . . C41 H33B 3.3170 no . . C41 H39 3.2563 no . . C41 H46A 2.6742 no . . C41 H46B 2.6482 no . . C41 H46C 3.3278 no . . C41 H47A 2.7500 no . . C41 H47B 3.3780 no . . C41 H47C 2.7313 no . . C42 H33A 3.2683 no . . C42 H38 2.6644 no . . C43 H38 3.0416 no . . C43 H44A 2.7343 no . . C43 H44B 3.3471 no . . C43 H44C 2.6611 no . . C43 H58C 3.1470 no . . C44 H38 2.8608 no . . C44 H43A 2.7047 no . . C44 H43B 2.6950 no . . C44 H43C 3.3465 no . . C45 H33B 3.2174 no . . C45 H40 2.6743 no . . C46 H40 3.1496 no . . C46 H47A 2.7095 no . . C46 H47B 2.6911 no . . C46 H47C 3.3492 no . . C46 H55A 3.2558 no . . C46 H55C 3.4724 no . . C47 H40 2.7680 no . . C47 H46A 2.7181 no . . C47 H46B 3.3517 no . . C47 H46C 2.6755 no . . C48 H31 2.6771 no . . C48 H34A 2.8677 no . . C48 H34B 2.8844 no . . C48 H50 3.2381 no . . C48 H52 3.2623 no . . C48 H54 2.5869 no . . C48 H55A 3.3265 no . . C48 H57 2.6200 no . . C48 H58C 3.3487 no . . C49 H31 3.3842 no . . C49 H34A 3.3365 no . . C49 H51 3.2633 no . . C49 H55A 2.6654 no . . C49 H55B 2.6687 no . . C49 H55C 3.3287 no . . C49 H56A 3.3496 no . . C49 H56B 2.7251 no . . C49 H56C 2.6859 no . . C50 H52 3.2576 no . . C50 H54 3.3149 no . . C50 H55A 3.4452 no . . C50 H55B 2.8690 no . . C50 H56B 2.7453 no . . C50 H56C 3.1870 no . . C52 H50 3.2597 no . . C52 H57 3.3263 no . . C52 H58B 2.8299 no . . C52 H58C 3.5884 no . . C52 H59A 3.2004 no . . C52 H59B 2.7396 no . . C53 H31 3.4088 no . . C53 H34B 3.3491 no . . C53 H51 3.2839 no . . C53 H58A 3.3299 no . . C53 H58B 2.5989 no . . C53 H58C 2.7504 no . . C53 H59A 2.7086 no . . C53 H59B 2.7276 no . . C53 H59C 3.3653 no . . C54 H34A 3.2181 no . . C54 H50 2.6609 no . . C55 H46B 3.2831 no . . C55 H46C 3.4232 no . . C55 H50 3.0720 no . . C55 H56A 2.6827 no . . C55 H56B 2.6809 no . . C55 H56C 3.3357 no . . C56 H50 2.7789 no . . C56 H55A 3.3331 no . . C56 H55B 2.7117 no . . C56 H55C 2.6564 no . . C57 H34B 3.2490 no . . C57 H52 2.6865 no . . C58 H43B 3.4299 no . . C58 H43C 3.3730 no . . C58 H52 3.1317 no . . C58 H59A 3.3641 no . . C58 H59B 2.7221 no . . C58 H59C 2.7104 no . . C59 H52 2.7743 no . . C59 H58A 2.6216 no . . C59 H58B 2.8168 no . . C59 H58C 3.3551 no . . H1 H12 3.1976 no . . H1 H13A 3.2746 no . . H1 H15 3.1963 no . . H1 H16B 3.5338 no . . H1 H24 3.2814 no . . H1 H25A 2.9859 no . . H1 H27 3.3666 no . . H1 H28C 2.7399 no . . H3A H4A 2.7775 no . . H3A H4B 2.2557 no . . H3A H12 2.4439 no . . H3A H14B 2.9915 no . . H3B H4A 2.2558 no . . H3B H4B 2.7689 no . . H3B H15 2.6626 no . . H3B H17C 2.9426 no . . H4A H24 2.4670 no . . H4A H26B 3.3510 no . . H4B H12 3.5616 no . . H4B H27 2.4453 no . . H8 H9 2.3142 no . . H8 H13A 3.4318 no . . H8 H13B 2.4629 no . . H8 H14A 2.4158 no . . H8 H14B 3.3806 no . . H9 H10 2.3266 no . . H10 H16A 2.2840 no . . H10 H16B 3.2361 no . . H10 H17A 2.5365 no . . H10 H17C 3.5024 no . . H12 H13A 2.3495 no . . H12 H13B 2.8641 no . . H12 H13C 2.3672 no . . H12 H14A 2.8611 no . . H12 H14B 2.3454 no . . H12 H14C 2.3636 no . . H12 H27 3.0755 no . . H12 H28A 3.5624 no . . H12 H28C 3.4404 no . . H13A H14C 3.5653 no . . H13A H28A 2.9657 no . . H13A H28C 2.6472 no . . H13B H14A 2.6060 no . . H13B H14C 3.0002 no . . H13C H14A 3.0012 no . . H13C H14B 3.5669 no . . H13C H14C 2.4724 no . . H13C H28A 2.8747 no . . H13C H28C 3.3804 no . . H15 H16A 2.8534 no . . H15 H16B 2.3415 no . . H15 H16C 2.3511 no . . H15 H17A 2.8814 no . . H15 H17B 2.3819 no . . H15 H17C 2.3785 no . . H15 H24 3.0259 no . . H15 H25A 3.4784 no . . H16A H17A 2.5833 no . . H16A H17B 3.0130 no . . H16B H17B 3.5953 no . . H16B H25A 2.9900 no . . H16B H25C 3.4076 no . . H16C H17A 2.9998 no . . H16C H17B 2.5075 no . . H16C H17C 3.5808 no . . H16C H25C 3.3012 no . . H20 H21 2.3141 no . . H20 H25A 3.5831 no . . H20 H25B 2.5965 no . . H20 H26A 2.2888 no . . H20 H26B 3.2234 no . . H21 H22 2.3184 no . . H22 H28B 2.7579 no . . H22 H29A 3.0679 no . . H22 H29B 2.2077 no . . H24 H25A 2.3443 no . . H24 H25B 2.8616 no . . H24 H25C 2.3682 no . . H24 H26A 2.8747 no . . H24 H26B 2.3623 no . . H24 H26C 2.3814 no . . H25A H26C 3.5838 no . . H25B H26A 2.6173 no . . H25B H26C 3.0183 no . . H25C H26A 3.0088 no . . H25C H26B 3.5770 no . . H25C H26C 2.4914 no . . H27 H28A 2.3657 no . . H27 H28B 2.8746 no . . H27 H28C 2.3774 no . . H27 H29A 2.3448 no . . H27 H29B 2.8552 no . . H27 H29C 2.3510 no . . H28A H29A 3.5922 no . . H28A H29B 3.0178 no . . H28A H29C 2.5065 no . . H28B H29B 2.5694 no . . H28B H29C 2.9823 no . . H28C H29C 3.5804 no . . H31 H42 3.1793 no . . H31 H43C 3.0518 no . . H31 H45 3.3783 no . . H31 H46B 2.8916 no . . H31 H54 3.2975 no . . H31 H55A 2.9666 no . . H31 H57 3.3305 no . . H31 H58C 2.8629 no . . H33A H34A 2.7852 no . . H33A H34B 2.2658 no . . H33A H42 2.5540 no . . H33A H44B 3.2299 no . . H33B H34A 2.2655 no . . H33B H34B 2.7778 no . . H33B H45 2.4442 no . . H33B H47C 3.5048 no . . H34A H54 2.4604 no . . H34A H56C 3.3875 no . . H34B H57 2.4741 no . . H34B H59A 3.5266 no . . H38 H39 2.3319 no . . H38 H43A 2.5563 no . . H38 H43C 3.4724 no . . H38 H44A 2.3039 no . . H38 H44B 3.2695 no . . H39 H40 2.3065 no . . H40 H45 3.5982 no . . H40 H46A 2.6828 no . . H40 H47A 2.2261 no . . H40 H47C 3.0742 no . . H42 H43A 2.8547 no . . H42 H43B 2.3350 no . . H42 H43C 2.3583 no . . H42 H44A 2.8460 no . . H42 H44B 2.3232 no . . H42 H44C 2.3489 no . . H42 H57 3.0755 no . . H42 H58C 3.3414 no . . H43A H44A 2.5691 no . . H43A H44C 2.9399 no . . H43B H44A 3.0350 no . . H43B H44B 3.5672 no . . H43B H44C 2.4799 no . . H43B H58A 3.0083 no . . H43B H58C 2.9702 no . . H43C H44C 3.5575 no . . H43C H58A 3.3942 no . . H43C H58C 2.5425 no . . H45 H46A 2.8539 no . . H45 H46B 2.3412 no . . H45 H46C 2.3532 no . . H45 H47A 2.8655 no . . H45 H47B 2.3580 no . . H45 H47C 2.3644 no . . H45 H54 3.1328 no . . H46A H47A 2.5542 no . . H46A H47B 3.0040 no . . H46B H47B 3.5743 no . . H46B H55A 2.5635 no . . H46B H55C 3.1961 no . . H46C H47A 2.9679 no . . H46C H47B 2.4884 no . . H46C H47C 3.5664 no . . H46C H55A 3.1081 no . . H46C H55C 2.8785 no . . H50 H51 2.3084 no . . H50 H54 3.5962 no . . H50 H55A 3.5740 no . . H50 H55B 2.5738 no . . H50 H56B 2.2334 no . . H50 H56C 3.1064 no . . H51 H52 2.3486 no . . H52 H58B 2.6205 no . . H52 H59A 3.0974 no . . H52 H59B 2.2176 no . . H54 H55A 2.3390 no . . H54 H55B 2.8565 no . . H54 H55C 2.3629 no . . H54 H56A 2.3336 no . . H54 H56B 2.8504 no . . H54 H56C 2.3537 no . . H55A H56A 3.5584 no . . H55A H56B 3.5842 no . . H55B H56A 3.0141 no . . H55B H56B 2.5335 no . . H55B H56C 3.5957 no . . H55C H56A 2.4760 no . . H55C H56B 2.9284 no . . H55C H56C 3.5557 no . . H57 H58A 2.4316 no . . H57 H58B 2.8564 no . . H57 H58C 2.2941 no . . H57 H59A 2.3688 no . . H57 H59B 2.8698 no . . H57 H59C 2.3657 no . . H58A H59A 3.5331 no . . H58A H59B 2.8645 no . . H58A H59C 2.4435 no . . H58B H59B 2.6653 no . . H58B H59C 3.1396 no . . H58C H59C 3.5410 no . . Cu1 H14C 3.3869 no . 2_554 Cu1 H15 3.2265 no . . Cu1 H16B 3.2342 no . 3_455 Cu1 H16C 3.4717 no . . Cu1 H17B 2.9760 no . . Cu1 H24 3.1730 no . . Cu1 H25C 3.3749 no . . Cu1 H26C 2.9193 no . . Cu31 H42 3.3661 no . 2_554 Cu31 H43B 3.4477 no . 2_554 Cu31 H43C 3.0175 no . 4_664 Cu31 H44C 3.0158 no . 2_554 Cu31 H56A 3.0629 no . 3_465 Cu31 H57 3.1864 no . 2_554 Cu31 H58A 3.3500 no . 2_554 Cu31 H59C 2.8701 no . 2_554 Cl1 H1 2.4941 no . 3_455 Cl1 H3B 2.7618 no . . Cl1 H4A 2.8489 no . . Cl1 H13A 3.4533 no . 3_455 Cl1 H15 3.3137 no . . Cl1 H16B 3.3402 no . 3_455 Cl1 H17B 3.4429 no . . Cl1 H17C 3.4975 no . . Cl1 H24 3.2825 no . . Cl2 H3A 2.8002 no . 2_554 Cl2 H4B 2.7560 no . 2_554 Cl2 H12 3.0084 no . 2_554 Cl2 H14B 3.5334 no . 2_554 Cl2 H14C 3.3183 no . 2_554 Cl2 H16C 3.2092 no . . Cl2 H25C 2.9878 no . . Cl2 H26C 3.2851 no . . Cl2 H27 2.9175 no . 2_554 Cl31 H21 2.9245 no . 3_465 Cl31 H33B 2.8415 no . 3_465 Cl31 H34A 2.8138 no . 3_465 Cl31 H43B 3.5200 no . 2_554 Cl31 H45 3.0263 no . 3_465 Cl31 H54 3.0165 no . 3_465 Cl31 H56A 3.5120 no . 3_465 Cl31 H58A 3.2171 no . 2_554 Cl31 H59C 3.3605 no . 2_554 Cl32 H31 2.4568 no . 4_664 Cl32 H33A 2.8162 no . 2_554 Cl32 H34B 2.8830 no . 2_554 Cl32 H42 3.0727 no . 2_554 Cl32 H43C 3.4018 no . 4_664 Cl32 H44B 3.5037 no . 2_554 Cl32 H44C 3.4402 no . 2_554 Cl32 H46B 3.3445 no . 4_664 Cl32 H55A 3.4034 no . 4_664 Cl32 H57 3.0753 no . 2_554 Cl32 H58C 3.4706 no . 4_664 C3 H13A 3.1276 no . 3_455 C3 H28C 3.4419 no . 3_455 C4 H13A 2.9866 no . 3_455 C4 H13B 3.2561 no . 3_455 C4 H51 3.2813 no . 3_465 C7 H40 3.5806 no . 3_455 C8 H40 3.4788 no . 3_455 C8 H46A 3.5520 no . 3_455 C8 H47A 3.5455 no . 3_455 C9 H44A 3.5345 no . 4_654 C9 H46A 3.2912 no . 3_455 C9 H47A 3.1458 no . 3_455 C10 H38 3.4263 no . 4_654 C10 H44A 3.3054 no . 4_654 C10 H47A 3.0176 no . 3_455 C11 H47A 3.3264 no . 3_455 C13 H4A 3.2915 no . 3_555 C13 H4B 3.1475 no . 3_555 C13 H25C 3.3158 no . 4_655 C14 H17B 3.5823 no . 2_555 C14 H25B 3.3806 no . 4_655 C14 H39 3.1142 no . 3_455 C14 H40 3.3135 no . 3_455 C14 H59B 3.5953 no . 1_545 C16 H28A 3.1787 no . 4_654 C16 H29C 3.3335 no . 4_654 C16 H39 3.5748 no . 4_654 C17 H38 3.5030 no . 4_654 C17 H39 3.2217 no . 4_654 C17 H47A 3.5104 no . 3_455 C18 H50 3.3696 no . 3_465 C18 H51 3.4790 no . 3_465 C19 H50 3.1569 no . 3_465 C20 H50 3.0127 no . 3_465 C20 H55B 3.4599 no . 3_465 C20 H56B 3.2466 no . 3_465 C20 H58A 3.5579 no . 4_664 C20 H58B 3.4869 no . 4_664 C20 H59B 3.5651 no . 4_664 C21 H33B 3.2787 no . . C21 H47C 2.9656 no . . C21 H50 3.1329 no . 3_465 C21 H55B 2.9068 no . 3_465 C22 H33B 3.3772 no . . C22 H47C 2.8968 no . . C22 H50 3.3363 no . 3_465 C22 H55B 3.5339 no . 3_465 C23 H50 3.4709 no . 3_465 C23 H51 3.4663 no . 3_465 C25 H13C 3.2285 no . 4_654 C25 H14C 3.2782 no . 4_654 C26 H56B 3.3718 no . 3_465 C28 H3A 3.5592 no . 3_555 C28 H3B 3.4829 no . 3_555 C29 H16A 3.4404 no . 4_655 C29 H44B 3.3107 no . . C33 H22 3.4031 no . . C33 H55A 3.1519 no . 3_465 C33 H55B 3.2854 no . 3_465 C34 H46B 3.2043 no . 3_465 C34 H55A 3.1563 no . 3_465 C36 H22 3.4042 no . . C36 H29B 3.5650 no . . C37 H29B 3.2834 no . . C38 H10 3.3984 no . 4_655 C38 H16A 3.4918 no . 4_655 C38 H17A 3.2013 no . 4_655 C38 H29B 3.2532 no . . C39 H14B 3.0772 no . 3_555 C39 H16A 3.4934 no . 4_655 C39 H17A 3.2382 no . 4_655 C39 H28B 3.3092 no . . C39 H29B 3.4958 no . . C39 H59A 3.4484 no . 3_565 C40 H14B 3.2119 no . 3_555 C40 H28B 3.1513 no . . C40 H59A 3.2693 no . 3_565 C41 H22 3.2586 no . . C43 H46C 3.3425 no . 2_655 C43 H55C 3.3825 no . 2_655 C44 H10 3.5211 no . 4_655 C44 H29B 3.5127 no . . C44 H56C 3.2204 no . 4_665 C46 H34A 3.5352 no . 3_565 C46 H34B 2.9879 no . 3_565 C46 H43A 3.5917 no . 2_654 C47 H17A 3.3923 no . 3_555 C47 H17C 3.4051 no . 3_555 C47 H21 3.5554 no . . C47 H22 3.4672 no . . C51 H8 3.0215 no . 1_565 C51 H13B 3.3878 no . 1_565 C51 H29A 3.3141 no . 3_565 C52 H8 2.9753 no . 1_565 C52 H13B 3.5111 no . 1_565 C55 H21 3.5242 no . 3_565 C55 H33A 3.3892 no . 3_565 C55 H33B 3.3095 no . 3_565 C55 H34A 3.4977 no . 3_565 C55 H34B 3.5505 no . 3_565 C56 H44C 3.1772 no . 4_664 C56 H58A 3.5810 no . 2_654 C56 H58B 3.3421 no . 2_654 C56 H58C 3.5636 no . 2_654 C58 H20 3.0882 no . 4_665 C58 H26A 3.5910 no . 4_665 C58 H56A 3.1017 no . 2_655 C58 H56B 3.3675 no . 2_655 C59 H14A 3.2796 no . 1_565 C59 H20 3.3960 no . 4_665 H1 Cl1 2.4941 no . 3_555 H3A Cl2 2.8002 no . 2_555 H3A C28 3.5592 no . 3_455 H3A H13A 3.0565 no . 3_455 H3A H28A 3.3820 no . 3_455 H3A H28B 3.4908 no . 3_455 H3A H28C 3.2210 no . 3_455 H3B Cl1 2.7618 no . . H3B C28 3.4829 no . 3_455 H3B H13A 2.9024 no . 3_455 H3B H28B 3.4977 no . 3_455 H3B H28C 2.7830 no . 3_455 H4A Cl1 2.8489 no . . H4A C13 3.2915 no . 3_455 H4A H13A 2.6903 no . 3_455 H4A H13B 3.0012 no . 3_455 H4A H51 3.1653 no . 3_465 H4B Cl2 2.7560 no . 2_555 H4B C13 3.1475 no . 3_455 H4B H13A 2.8286 no . 3_455 H4B H13B 2.7066 no . 3_455 H4B H13C 3.4490 no . 3_455 H4B H51 2.6877 no . 3_465 H8 C51 3.0215 no . 1_545 H8 C52 2.9753 no . 1_545 H8 H46A 3.4624 no . 3_455 H8 H51 3.1386 no . 1_545 H8 H52 3.0630 no . 1_545 H8 H59A 3.4757 no . 1_545 H9 H26B 3.5069 no . 3_555 H9 H44A 3.0220 no . 4_654 H9 H46A 3.0325 no . 3_455 H9 H46C 3.5542 no . 3_455 H9 H47A 3.4833 no . 3_455 H9 H56C 3.2312 no . 1_545 H10 C38 3.3984 no . 4_654 H10 C44 3.5211 no . 4_654 H10 H38 2.5474 no . 4_654 H10 H44A 2.5497 no . 4_654 H10 H47A 3.2825 no . 3_455 H10 H47B 3.4247 no . 3_455 H12 Cl2 3.0084 no . 2_555 H13A Cl1 3.4533 no . 3_555 H13A C3 3.1276 no . 3_555 H13A C4 2.9866 no . 3_555 H13A H3A 3.0565 no . 3_555 H13A H3B 2.9024 no . 3_555 H13A H4A 2.6903 no . 3_555 H13A H4B 2.8286 no . 3_555 H13B C4 3.2561 no . 3_555 H13B C51 3.3878 no . 1_545 H13B C52 3.5111 no . 1_545 H13B H4A 3.0012 no . 3_555 H13B H4B 2.7066 no . 3_555 H13B H25B 3.3972 no . 4_655 H13B H25C 3.1212 no . 4_655 H13B H51 2.8564 no . 1_545 H13B H52 3.0924 no . 1_545 H13C C25 3.2285 no . 4_655 H13C H4B 3.4490 no . 3_555 H13C H16B 3.5344 no . 4_655 H13C H16C 3.3626 no . 4_655 H13C H25A 3.2744 no . 4_655 H13C H25B 3.2755 no . 4_655 H13C H25C 2.6382 no . 4_655 H14A C59 3.2796 no . 1_545 H14A H25B 3.0047 no . 4_655 H14A H39 3.1442 no . 3_455 H14A H40 3.1465 no . 3_455 H14A H52 3.1446 no . 1_545 H14A H59A 2.9665 no . 1_545 H14A H59B 2.7022 no . 1_545 H14B Cl2 3.5334 no . 2_555 H14B C39 3.0772 no . 3_455 H14B C40 3.2119 no . 3_455 H14B H17B 3.3375 no . 2_555 H14B H39 2.3872 no . 3_455 H14B H40 2.6607 no . 3_455 H14C Cu1 3.3869 no . 2_555 H14C Cl2 3.3183 no . 2_555 H14C C25 3.2782 no . 4_655 H14C H17B 2.9936 no . 2_555 H14C H25A 3.0028 no . 4_655 H14C H25B 2.8877 no . 4_655 H14C H25C 3.4244 no . 4_655 H14C H39 3.3941 no . 3_455 H15 Cu1 3.2265 no . . H15 Cl1 3.3137 no . . H16A C29 3.4404 no . 4_654 H16A C38 3.4918 no . 4_654 H16A C39 3.4934 no . 4_654 H16A H28A 2.9309 no . 4_654 H16A H29B 3.5409 no . 4_654 H16A H29C 2.5970 no . 4_654 H16A H38 3.0787 no . 4_654 H16A H39 3.0733 no . 4_654 H16B Cu1 3.2342 no . 3_555 H16B Cl1 3.3402 no . 3_555 H16B H13C 3.5344 no . 4_654 H16B H28A 3.2974 no . 4_654 H16B H29C 3.3053 no . 4_654 H16C Cu1 3.4717 no . . H16C Cl2 3.2092 no . . H16C H13C 3.3626 no . 4_654 H16C H28A 2.7955 no . 4_654 H16C H39 3.3327 no . 4_654 H17A C38 3.2013 no . 4_654 H17A C39 3.2382 no . 4_654 H17A C47 3.3923 no . 3_455 H17A H38 2.5597 no . 4_654 H17A H39 2.6405 no . 4_654 H17A H47A 3.1839 no . 3_455 H17A H47B 3.0308 no . 3_455 H17A H47C 3.4057 no . 3_455 H17B Cu1 2.9760 no . . H17B Cl1 3.4429 no . . H17B C14 3.5823 no . 2_554 H17B H14B 3.3375 no . 2_554 H17B H14C 2.9936 no . 2_554 H17B H39 2.9676 no . 4_654 H17C Cl1 3.4975 no . . H17C C47 3.4051 no . 3_455 H17C H47A 3.0482 no . 3_455 H17C H47B 3.4934 no . 3_455 H17C H47C 3.1264 no . 3_455 H20 C58 3.0882 no . 4_664 H20 C59 3.3960 no . 4_664 H20 H50 3.3959 no . 3_465 H20 H55B 3.5378 no . 3_465 H20 H56B 2.9602 no . 3_465 H20 H58A 2.7909 no . 4_664 H20 H58B 2.5772 no . 4_664 H20 H59B 2.7909 no . 4_664 H20 H59C 3.3089 no . 4_664 H21 Cl31 2.9245 no . 3_565 H21 C47 3.5554 no . . H21 C55 3.5242 no . 3_465 H21 H33B 2.6468 no . . H21 H45 3.5376 no . . H21 H47C 2.7503 no . . H21 H50 3.5973 no . 3_465 H21 H55B 2.6000 no . 3_465 H21 H58A 3.3007 no . 4_664 H22 C33 3.4031 no . . H22 C36 3.4042 no . . H22 C41 3.2586 no . . H22 C47 3.4672 no . . H22 H33A 3.3060 no . . H22 H33B 2.8288 no . . H22 H45 3.5826 no . . H22 H47C 2.6325 no . . H24 Cu1 3.1730 no . . H24 Cl1 3.2825 no . . H25A H13C 3.2744 no . 4_654 H25A H14C 3.0028 no . 4_654 H25B C14 3.3806 no . 4_654 H25B H13B 3.3972 no . 4_654 H25B H13C 3.2755 no . 4_654 H25B H14A 3.0047 no . 4_654 H25B H14C 2.8877 no . 4_654 H25B H52 2.8750 no . 4_664 H25B H59B 2.8348 no . 4_664 H25C Cu1 3.3749 no . . H25C Cl2 2.9878 no . . H25C C13 3.3158 no . 4_654 H25C H13B 3.1212 no . 4_654 H25C H13C 2.6382 no . 4_654 H25C H14C 3.4244 no . 4_654 H25C H52 3.5916 no . 4_664 H26A C58 3.5910 no . 4_664 H26A H52 3.0468 no . 4_664 H26A H56B 2.8728 no . 3_465 H26A H58B 2.6367 no . 4_664 H26B H9 3.5069 no . 3_455 H26B H50 3.1410 no . 3_465 H26B H56B 2.9905 no . 3_465 H26C Cu1 2.9193 no . . H26C Cl2 3.2851 no . . H26C H29A 3.2832 no . 2_554 H26C H29C 3.3462 no . 2_554 H27 Cl2 2.9175 no . 2_555 H28A C16 3.1787 no . 4_655 H28A H3A 3.3820 no . 3_555 H28A H16A 2.9309 no . 4_655 H28A H16B 3.2974 no . 4_655 H28A H16C 2.7955 no . 4_655 H28B C39 3.3092 no . . H28B C40 3.1513 no . . H28B H3A 3.4908 no . 3_555 H28B H3B 3.4977 no . 3_555 H28B H39 3.3838 no . . H28B H40 3.1207 no . . H28B H47C 3.4182 no . . H28C C3 3.4419 no . 3_555 H28C H3A 3.2210 no . 3_555 H28C H3B 2.7830 no . 3_555 H29A C51 3.3141 no . 3_465 H29A H26C 3.2832 no . 2_555 H29A H44B 3.1650 no . . H29A H51 2.8884 no . 3_465 H29B C36 3.5650 no . . H29B C37 3.2834 no . . H29B C38 3.2532 no . . H29B C39 3.4958 no . . H29B C44 3.5127 no . . H29B H16A 3.5409 no . 4_655 H29B H38 3.5904 no . . H29B H44A 3.5205 no . . H29B H44B 2.8103 no . . H29C C16 3.3335 no . 4_655 H29C H16A 2.5970 no . 4_655 H29C H16B 3.3053 no . 4_655 H29C H26C 3.3462 no . 2_555 H29C H44B 3.4379 no . . H31 Cl32 2.4568 no . 4_665 H33A Cl32 2.8162 no . 2_555 H33A C55 3.3892 no . 3_465 H33A H22 3.3060 no . . H33A H55A 2.8015 no . 3_465 H33A H55B 3.1017 no . 3_465 H33B Cl31 2.8415 no . 3_565 H33B C21 3.2787 no . . H33B C22 3.3772 no . . H33B C55 3.3095 no . 3_465 H33B H21 2.6468 no . . H33B H22 2.8288 no . . H33B H55A 3.1198 no . 3_465 H33B H55B 2.7825 no . 3_465 H33B H55C 3.5303 no . 3_465 H34A Cl31 2.8138 no . 3_565 H34A C46 3.5352 no . 3_465 H34A C55 3.4977 no . 3_465 H34A H46A 3.5705 no . 3_465 H34A H46B 3.2304 no . 3_465 H34A H46C 3.2335 no . 3_465 H34A H55A 3.1345 no . 3_465 H34A H55B 3.5628 no . 3_465 H34A H55C 3.2347 no . 3_465 H34B Cl32 2.8830 no . 2_555 H34B C46 2.9879 no . 3_465 H34B C55 3.5505 no . 3_465 H34B H46A 3.0027 no . 3_465 H34B H46B 2.3643 no . 3_465 H34B H46C 3.1482 no . 3_465 H34B H55A 2.7938 no . 3_465 H38 C10 3.4263 no . 4_655 H38 C17 3.5030 no . 4_655 H38 H10 2.5474 no . 4_655 H38 H16A 3.0787 no . 4_655 H38 H17A 2.5597 no . 4_655 H38 H29B 3.5904 no . . H38 H47B 3.1826 no . 2_655 H39 C14 3.1142 no . 3_555 H39 C16 3.5748 no . 4_655 H39 C17 3.2217 no . 4_655 H39 H14A 3.1442 no . 3_555 H39 H14B 2.3872 no . 3_555 H39 H14C 3.3941 no . 3_555 H39 H16A 3.0733 no . 4_655 H39 H16C 3.3327 no . 4_655 H39 H17A 2.6405 no . 4_655 H39 H17B 2.9676 no . 4_655 H39 H28B 3.3838 no . . H39 H59A 3.5767 no . 3_565 H40 C7 3.5806 no . 3_555 H40 C8 3.4788 no . 3_555 H40 C14 3.3135 no . 3_555 H40 H14A 3.1465 no . 3_555 H40 H14B 2.6607 no . 3_555 H40 H28B 3.1207 no . . H40 H59A 3.2750 no . 3_565 H42 Cu31 3.3661 no . 2_555 H42 Cl32 3.0727 no . 2_555 H43A C46 3.5917 no . 2_655 H43A H46C 2.6834 no . 2_655 H43A H47B 2.7181 no . 2_655 H43A H55C 3.4668 no . 2_655 H43B Cu31 3.4477 no . 2_555 H43B Cl31 3.5200 no . 2_555 H43B H46C 3.1233 no . 2_655 H43B H55C 2.7188 no . 2_655 H43C Cu31 3.0175 no . 4_665 H43C Cl32 3.4018 no . 4_665 H43C H55C 3.4682 no . 2_655 H43C H56A 3.2678 no . 2_655 H44A C9 3.5345 no . 4_655 H44A C10 3.3054 no . 4_655 H44A H9 3.0220 no . 4_655 H44A H10 2.5497 no . 4_655 H44A H29B 3.5205 no . . H44A H56C 3.3077 no . 4_665 H44B Cl32 3.5037 no . 2_555 H44B C29 3.3107 no . . H44B H29A 3.1650 no . . H44B H29B 2.8103 no . . H44B H29C 3.4379 no . . H44B H56C 3.5393 no . 4_665 H44C Cu31 3.0158 no . 2_555 H44C Cl32 3.4402 no . 2_555 H44C C56 3.1772 no . 4_665 H44C H56A 3.1142 no . 4_665 H44C H56C 2.4226 no . 4_665 H45 Cl31 3.0263 no . 3_565 H45 H21 3.5376 no . . H45 H22 3.5826 no . . H46A C8 3.5520 no . 3_555 H46A C9 3.2912 no . 3_555 H46A H8 3.4624 no . 3_555 H46A H9 3.0325 no . 3_555 H46A H34A 3.5705 no . 3_565 H46A H34B 3.0027 no . 3_565 H46A H59A 3.0035 no . 3_565 H46B Cl32 3.3445 no . 4_665 H46B C34 3.2043 no . 3_565 H46B H34A 3.2304 no . 3_565 H46B H34B 2.3643 no . 3_565 H46B H59A 3.4974 no . 3_565 H46C C43 3.3425 no . 2_654 H46C H9 3.5542 no . 3_555 H46C H34A 3.2335 no . 3_565 H46C H34B 3.1482 no . 3_565 H46C H43A 2.6834 no . 2_654 H46C H43B 3.1233 no . 2_654 H47A C8 3.5455 no . 3_555 H47A C9 3.1458 no . 3_555 H47A C10 3.0176 no . 3_555 H47A C11 3.3264 no . 3_555 H47A C17 3.5104 no . 3_555 H47A H9 3.4833 no . 3_555 H47A H10 3.2825 no . 3_555 H47A H17A 3.1839 no . 3_555 H47A H17C 3.0482 no . 3_555 H47B H10 3.4247 no . 3_555 H47B H17A 3.0308 no . 3_555 H47B H17C 3.4934 no . 3_555 H47B H38 3.1826 no . 2_654 H47B H43A 2.7181 no . 2_654 H47C C21 2.9656 no . . H47C C22 2.8968 no . . H47C H17A 3.4057 no . 3_555 H47C H17C 3.1264 no . 3_555 H47C H21 2.7503 no . . H47C H22 2.6325 no . . H47C H28B 3.4182 no . . H50 C18 3.3696 no . 3_565 H50 C19 3.1569 no . 3_565 H50 C20 3.0127 no . 3_565 H50 C21 3.1329 no . 3_565 H50 C22 3.3363 no . 3_565 H50 C23 3.4709 no . 3_565 H50 H20 3.3959 no . 3_565 H50 H21 3.5973 no . 3_565 H50 H26B 3.1410 no . 3_565 H51 C4 3.2813 no . 3_565 H51 C18 3.4790 no . 3_565 H51 C23 3.4663 no . 3_565 H51 H4A 3.1653 no . 3_565 H51 H4B 2.6877 no . 3_565 H51 H8 3.1386 no . 1_565 H51 H13B 2.8564 no . 1_565 H51 H29A 2.8884 no . 3_565 H52 H8 3.0630 no . 1_565 H52 H13B 3.0924 no . 1_565 H52 H14A 3.1446 no . 1_565 H52 H25B 2.8750 no . 4_665 H52 H25C 3.5916 no . 4_665 H52 H26A 3.0468 no . 4_665 H54 Cl31 3.0165 no . 3_565 H55A Cl32 3.4034 no . 4_665 H55A C33 3.1519 no . 3_565 H55A C34 3.1563 no . 3_565 H55A H33A 2.8015 no . 3_565 H55A H33B 3.1198 no . 3_565 H55A H34A 3.1345 no . 3_565 H55A H34B 2.7938 no . 3_565 H55B C20 3.4599 no . 3_565 H55B C21 2.9068 no . 3_565 H55B C22 3.5339 no . 3_565 H55B C33 3.2854 no . 3_565 H55B H20 3.5378 no . 3_565 H55B H21 2.6000 no . 3_565 H55B H33A 3.1017 no . 3_565 H55B H33B 2.7825 no . 3_565 H55B H34A 3.5628 no . 3_565 H55B H58A 3.4784 no . 2_654 H55C C43 3.3825 no . 2_654 H55C H33B 3.5303 no . 3_565 H55C H34A 3.2347 no . 3_565 H55C H43A 3.4668 no . 2_654 H55C H43B 2.7188 no . 2_654 H55C H43C 3.4682 no . 2_654 H55C H58A 3.2257 no . 2_654 H56A Cu31 3.0629 no . 3_565 H56A Cl31 3.5120 no . 3_565 H56A C58 3.1017 no . 2_654 H56A H43C 3.2678 no . 2_654 H56A H44C 3.1142 no . 4_664 H56A H58A 3.0760 no . 2_654 H56A H58B 2.9330 no . 2_654 H56A H58C 2.7741 no . 2_654 H56B C20 3.2466 no . 3_565 H56B C26 3.3718 no . 3_565 H56B C58 3.3675 no . 2_654 H56B H20 2.9602 no . 3_565 H56B H26A 2.8728 no . 3_565 H56B H26B 2.9905 no . 3_565 H56B H58A 3.2189 no . 2_654 H56B H58B 2.8625 no . 2_654 H56B H58C 3.4965 no . 2_654 H56C C44 3.2204 no . 4_664 H56C H9 3.2312 no . 1_565 H56C H44A 3.3077 no . 4_664 H56C H44B 3.5393 no . 4_664 H56C H44C 2.4226 no . 4_664 H57 Cu31 3.1864 no . 2_555 H57 Cl32 3.0753 no . 2_555 H58A Cu31 3.3500 no . 2_555 H58A Cl31 3.2171 no . 2_555 H58A C20 3.5579 no . 4_665 H58A C56 3.5810 no . 2_655 H58A H20 2.7909 no . 4_665 H58A H21 3.3007 no . 4_665 H58A H55B 3.4784 no . 2_655 H58A H55C 3.2257 no . 2_655 H58A H56A 3.0760 no . 2_655 H58A H56B 3.2189 no . 2_655 H58B C20 3.4869 no . 4_665 H58B C56 3.3421 no . 2_655 H58B H20 2.5772 no . 4_665 H58B H26A 2.6367 no . 4_665 H58B H56A 2.9330 no . 2_655 H58B H56B 2.8625 no . 2_655 H58C Cl32 3.4706 no . 4_665 H58C C56 3.5636 no . 2_655 H58C H56A 2.7741 no . 2_655 H58C H56B 3.4965 no . 2_655 H59A C39 3.4484 no . 3_465 H59A C40 3.2693 no . 3_465 H59A H8 3.4757 no . 1_565 H59A H14A 2.9665 no . 1_565 H59A H39 3.5767 no . 3_465 H59A H40 3.2750 no . 3_465 H59A H46A 3.0035 no . 3_465 H59A H46B 3.4974 no . 3_465 H59B C14 3.5953 no . 1_565 H59B C20 3.5651 no . 4_665 H59B H14A 2.7022 no . 1_565 H59B H20 2.7909 no . 4_665 H59B H25B 2.8348 no . 4_665 H59C Cu31 2.8701 no . 2_555 H59C Cl31 3.3605 no . 2_555 H59C H20 3.3089 no . 4_665 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 940850' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_3c _chemical_formula_sum 'C21 H25 Cl2 Cu N2' _chemical_formula_moiety 'C21 H25 Cl2 Cu N2' _chemical_formula_weight 439.89 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 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 8.572(4) _cell_length_b 15.885(7) _cell_length_c 15.852(6) _cell_angle_alpha 90.0000 _cell_angle_beta 100.145(13) _cell_angle_gamma 90.0000 _cell_volume 2124.9(15) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4453 _cell_measurement_theta_min 1.83 _cell_measurement_theta_max 25.35 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.375 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 912.00 _exptl_absorpt_coefficient_mu 1.286 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.762 _exptl_absorpt_correction_T_max 0.938 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.629 _diffrn_reflns_number 13435 _diffrn_reflns_av_R_equivalents 0.0705 _diffrn_reflns_theta_min 1.829 _diffrn_reflns_theta_max 25.370 _diffrn_reflns_theta_full 25.000 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3856 _reflns_number_gt 2022 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1122 _refine_ls_wR_factor_ref 0.3803 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3856 _refine_ls_number_parameters 235 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1866P)^2^+4.2574P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.600 _refine_diff_density_min -1.190 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.3201 1.2651 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.6823(2) 0.51584(10) 0.29333(11) 0.1002(8) Uani 1.0 4 d . . . Cl1 Cl 0.8777(5) 0.51985(19) 0.3895(3) 0.1029(12) Uani 1.0 4 d . . . Cl2 Cl 0.4992(4) 0.52977(19) 0.19410(19) 0.0943(11) Uani 1.0 4 d . . . N2 N 0.6590(8) 0.7003(4) 0.7295(4) 0.0423(16) Uani 1.0 4 d . . . N5 N 0.7896(7) 0.6878(4) 0.8580(4) 0.0387(15) Uani 1.0 4 d . . . C1 C 0.7043(8) 0.6455(5) 0.7920(5) 0.0397(18) Uani 1.0 4 d . . . C3 C 0.7103(12) 0.7793(5) 0.7553(6) 0.059(3) Uani 1.0 4 d . . . C4 C 0.7942(12) 0.7719(6) 0.8377(6) 0.062(3) Uani 1.0 4 d . . . C6 C 0.5688(9) 0.6776(5) 0.6449(5) 0.0389(18) Uani 1.0 4 d . . . C7 C 0.4050(9) 0.6855(5) 0.6314(5) 0.0450(19) Uani 1.0 4 d . . . C8 C 0.3263(10) 0.6608(6) 0.5514(5) 0.049(2) Uani 1.0 4 d . . . C9 C 0.4028(10) 0.6294(5) 0.4892(5) 0.046(2) Uani 1.0 4 d . . . C10 C 0.5658(11) 0.6241(5) 0.5063(5) 0.052(3) Uani 1.0 4 d . . . C11 C 0.6547(9) 0.6488(5) 0.5850(5) 0.0435(19) Uani 1.0 4 d . . . C12 C 0.3192(11) 0.7173(7) 0.7004(5) 0.063(3) Uani 1.0 4 d . . . C13 C 0.3100(11) 0.5995(6) 0.4050(5) 0.062(3) Uani 1.0 4 d . . . C14 C 0.8312(10) 0.6441(7) 0.6012(6) 0.064(3) Uani 1.0 4 d . . . C15 C 0.8574(9) 0.6513(5) 0.9398(5) 0.0383(17) Uani 1.0 4 d . . . C16 C 1.0202(9) 0.6415(5) 0.9598(5) 0.0408(18) Uani 1.0 4 d . . . C17 C 1.0808(10) 0.6107(6) 1.0394(5) 0.052(3) Uani 1.0 4 d . . . C18 C 0.9881(10) 0.5891(5) 1.0980(5) 0.049(2) Uani 1.0 4 d . . . C19 C 0.8260(10) 0.5961(6) 1.0756(5) 0.047(2) Uani 1.0 4 d . . . C20 C 0.7565(9) 0.6289(5) 0.9964(5) 0.0401(18) Uani 1.0 4 d . . . C21 C 1.1297(10) 0.6623(7) 0.8975(5) 0.062(3) Uani 1.0 4 d . . . C22 C 1.0591(12) 0.5545(7) 1.1858(5) 0.065(3) Uani 1.0 4 d . . . C23 C 0.5790(10) 0.6397(6) 0.9731(5) 0.051(2) Uani 1.0 4 d . . . H1 H 0.6808 0.5870 0.7904 0.0477 Uiso 1.0 4 calc R . . H3 H 0.6916 0.8296 0.7227 0.0706 Uiso 1.0 4 calc R . . H4 H 0.8447 0.8158 0.8730 0.0746 Uiso 1.0 4 calc R . . H8 H 0.2141 0.6658 0.5390 0.0585 Uiso 1.0 4 calc R . . H10 H 0.6196 0.6030 0.4632 0.0621 Uiso 1.0 4 calc R . . H12A H 0.3556 0.7744 0.7171 0.0761 Uiso 1.0 4 calc R . . H12B H 0.3413 0.6800 0.7503 0.0761 Uiso 1.0 4 calc R . . H12C H 0.2049 0.7182 0.6785 0.0761 Uiso 1.0 4 calc R . . H13A H 0.2458 0.6459 0.3768 0.0741 Uiso 1.0 4 calc R . . H13B H 0.2405 0.5530 0.4153 0.0741 Uiso 1.0 4 calc R . . H13C H 0.3834 0.5799 0.3682 0.0741 Uiso 1.0 4 calc R . . H14A H 0.8670 0.6075 0.6506 0.0763 Uiso 1.0 4 calc R . . H14B H 0.8753 0.7006 0.6132 0.0763 Uiso 1.0 4 calc R . . H14C H 0.8671 0.6210 0.5506 0.0763 Uiso 1.0 4 calc R . . H17 H 1.1923 0.6039 1.0547 0.0622 Uiso 1.0 4 calc R . . H19 H 0.7606 0.5783 1.1147 0.0561 Uiso 1.0 4 calc R . . H21A H 1.1863 0.6113 0.8853 0.0740 Uiso 1.0 4 calc R . . H21B H 1.2064 0.7050 0.9227 0.0740 Uiso 1.0 4 calc R . . H21C H 1.0674 0.6839 0.8441 0.0740 Uiso 1.0 4 calc R . . H22A H 1.1330 0.5957 1.2166 0.0781 Uiso 1.0 4 calc R . . H22B H 1.1157 0.5020 1.1791 0.0781 Uiso 1.0 4 calc R . . H22C H 0.9741 0.5434 1.2184 0.0781 Uiso 1.0 4 calc R . . H23A H 0.5389 0.6068 0.9215 0.0608 Uiso 1.0 4 calc R . . H23B H 0.5539 0.6993 0.9621 0.0608 Uiso 1.0 4 calc R . . H23C H 0.5290 0.6200 1.0205 0.0608 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.1140(15) 0.0667(12) 0.1359(16) -0.0125(8) 0.0658(12) -0.0111(9) Cl1 0.111(3) 0.063(2) 0.150(3) 0.0182(16) 0.066(3) 0.0184(17) Cl2 0.111(3) 0.078(2) 0.109(3) -0.0529(17) 0.0603(19) -0.0264(16) N2 0.051(4) 0.036(4) 0.040(4) 0.003(3) 0.009(3) 0.009(3) N5 0.046(4) 0.036(4) 0.034(4) 0.000(3) 0.008(3) -0.001(3) C1 0.040(4) 0.036(5) 0.044(4) 0.004(4) 0.009(4) 0.008(4) C3 0.089(7) 0.033(5) 0.055(5) -0.003(5) 0.013(5) 0.006(4) C4 0.089(7) 0.037(5) 0.057(6) -0.013(5) 0.003(5) -0.002(4) C6 0.045(5) 0.033(4) 0.038(4) 0.007(4) 0.004(4) 0.009(4) C7 0.050(5) 0.046(5) 0.043(5) 0.005(4) 0.020(4) 0.015(4) C8 0.047(5) 0.054(6) 0.044(5) -0.003(4) 0.004(4) 0.015(4) C9 0.048(5) 0.043(5) 0.044(5) 0.003(4) 0.004(4) 0.003(4) C10 0.074(6) 0.041(5) 0.043(5) 0.013(4) 0.018(5) -0.000(4) C11 0.052(5) 0.038(5) 0.041(5) 0.008(4) 0.009(4) 0.004(4) C12 0.056(6) 0.083(8) 0.057(6) 0.011(5) 0.026(5) 0.008(5) C13 0.062(6) 0.062(6) 0.054(6) 0.000(5) -0.009(5) -0.006(5) C14 0.050(5) 0.068(7) 0.075(6) 0.008(5) 0.015(5) -0.005(5) C15 0.041(4) 0.037(4) 0.037(4) 0.000(4) 0.008(4) -0.004(4) C16 0.038(4) 0.045(5) 0.038(4) -0.008(4) 0.004(4) -0.001(4) C17 0.038(5) 0.059(6) 0.058(5) -0.007(4) 0.004(4) -0.009(5) C18 0.062(6) 0.047(5) 0.037(5) -0.001(4) 0.006(4) -0.000(4) C19 0.048(5) 0.060(6) 0.032(4) 0.001(4) 0.006(4) -0.008(4) C20 0.036(4) 0.038(5) 0.045(5) -0.002(4) 0.003(4) -0.007(4) C21 0.052(5) 0.079(7) 0.057(5) -0.013(5) 0.018(5) 0.001(5) C22 0.077(7) 0.075(7) 0.040(5) 0.011(6) 0.001(5) 0.018(5) C23 0.057(5) 0.059(6) 0.038(4) 0.010(4) 0.015(4) -0.004(4) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu1 Cl1 2.057(4) yes . . Cu1 Cl2 2.029(4) yes . . N2 C1 1.324(9) yes . . N2 C3 1.368(10) yes . . N2 C6 1.470(9) yes . . N5 C1 1.347(9) yes . . N5 C4 1.377(11) yes . . N5 C15 1.446(9) yes . . C3 C4 1.381(12) yes . . C6 C7 1.388(11) yes . . C6 C11 1.378(11) yes . . C7 C8 1.385(10) yes . . C7 C12 1.508(12) yes . . C8 C9 1.371(12) yes . . C9 C10 1.379(12) yes . . C9 C13 1.505(11) yes . . C10 C11 1.398(10) yes . . C11 C14 1.491(12) yes . . C15 C16 1.384(10) yes . . C15 C20 1.397(11) yes . . C16 C17 1.368(11) yes . . C16 C21 1.515(12) yes . . C17 C18 1.368(13) yes . . C18 C19 1.377(12) yes . . C18 C22 1.521(11) yes . . C19 C20 1.392(10) yes . . C20 C23 1.511(11) yes . . C1 H1 0.950 no . . C3 H3 0.950 no . . C4 H4 0.950 no . . C8 H8 0.950 no . . C10 H10 0.950 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C17 H17 0.950 no . . C19 H19 0.950 no . . C21 H21A 0.980 no . . C21 H21B 0.980 no . . C21 H21C 0.980 no . . C22 H22A 0.980 no . . C22 H22B 0.980 no . . C22 H22C 0.980 no . . C23 H23A 0.980 no . . C23 H23B 0.980 no . . C23 H23C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl1 Cu1 Cl2 171.32(16) yes . . . C1 N2 C3 110.1(6) yes . . . C1 N2 C6 124.0(6) yes . . . C3 N2 C6 126.0(6) yes . . . C1 N5 C4 109.6(6) yes . . . C1 N5 C15 125.1(6) yes . . . C4 N5 C15 125.2(6) yes . . . N2 C1 N5 107.5(7) yes . . . N2 C3 C4 106.9(7) yes . . . N5 C4 C3 105.8(7) yes . . . N2 C6 C7 118.3(7) yes . . . N2 C6 C11 116.8(7) yes . . . C7 C6 C11 124.9(7) yes . . . C6 C7 C8 115.6(8) yes . . . C6 C7 C12 121.9(7) yes . . . C8 C7 C12 122.5(7) yes . . . C7 C8 C9 123.0(8) yes . . . C8 C9 C10 118.5(7) yes . . . C8 C9 C13 120.5(8) yes . . . C10 C9 C13 121.0(8) yes . . . C9 C10 C11 122.2(8) yes . . . C6 C11 C10 115.8(8) yes . . . C6 C11 C14 123.1(7) yes . . . C10 C11 C14 121.1(8) yes . . . N5 C15 C16 118.7(7) yes . . . N5 C15 C20 118.8(6) yes . . . C16 C15 C20 122.6(7) yes . . . C15 C16 C17 117.1(7) yes . . . C15 C16 C21 122.9(7) yes . . . C17 C16 C21 120.1(7) yes . . . C16 C17 C18 123.0(8) yes . . . C17 C18 C19 119.0(7) yes . . . C17 C18 C22 121.7(8) yes . . . C19 C18 C22 119.2(8) yes . . . C18 C19 C20 121.0(8) yes . . . C15 C20 C19 117.3(7) yes . . . C15 C20 C23 121.6(7) yes . . . C19 C20 C23 121.0(7) yes . . . N2 C1 H1 126.234 no . . . N5 C1 H1 126.235 no . . . N2 C3 H3 126.527 no . . . C4 C3 H3 126.530 no . . . N5 C4 H4 127.101 no . . . C3 C4 H4 127.093 no . . . C7 C8 H8 118.503 no . . . C9 C8 H8 118.487 no . . . C9 C10 H10 118.905 no . . . C11 C10 H10 118.893 no . . . C7 C12 H12A 109.467 no . . . C7 C12 H12B 109.475 no . . . C7 C12 H12C 109.472 no . . . H12A C12 H12B 109.476 no . . . H12A C12 H12C 109.466 no . . . H12B C12 H12C 109.471 no . . . C9 C13 H13A 109.465 no . . . C9 C13 H13B 109.468 no . . . C9 C13 H13C 109.470 no . . . H13A C13 H13B 109.476 no . . . H13A C13 H13C 109.474 no . . . H13B C13 H13C 109.473 no . . . C11 C14 H14A 109.469 no . . . C11 C14 H14B 109.469 no . . . C11 C14 H14C 109.476 no . . . H14A C14 H14B 109.465 no . . . H14A C14 H14C 109.475 no . . . H14B C14 H14C 109.473 no . . . C16 C17 H17 118.521 no . . . C18 C17 H17 118.502 no . . . C18 C19 H19 119.511 no . . . C20 C19 H19 119.502 no . . . C16 C21 H21A 109.483 no . . . C16 C21 H21B 109.469 no . . . C16 C21 H21C 109.474 no . . . H21A C21 H21B 109.468 no . . . H21A C21 H21C 109.466 no . . . H21B C21 H21C 109.467 no . . . C18 C22 H22A 109.471 no . . . C18 C22 H22B 109.470 no . . . C18 C22 H22C 109.470 no . . . H22A C22 H22B 109.471 no . . . H22A C22 H22C 109.471 no . . . H22B C22 H22C 109.475 no . . . C20 C23 H23A 109.481 no . . . C20 C23 H23B 109.470 no . . . C20 C23 H23C 109.468 no . . . H23A C23 H23B 109.472 no . . . H23A C23 H23C 109.471 no . . . H23B C23 H23C 109.465 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 N2 C3 C4 1.2(10) no . . . . C3 N2 C1 N5 -1.9(9) no . . . . C1 N2 C6 C7 95.2(9) no . . . . C1 N2 C6 C11 -84.1(9) no . . . . C6 N2 C1 N5 177.3(6) no . . . . C3 N2 C6 C7 -85.8(10) no . . . . C3 N2 C6 C11 95.0(9) no . . . . C6 N2 C3 C4 -178.0(7) no . . . . C1 N5 C4 C3 -1.1(9) no . . . . C4 N5 C1 N2 1.9(9) no . . . . C1 N5 C15 C16 109.0(8) no . . . . C1 N5 C15 C20 -72.3(9) no . . . . C15 N5 C1 N2 178.2(6) no . . . . C4 N5 C15 C16 -75.2(10) no . . . . C4 N5 C15 C20 103.5(9) no . . . . C15 N5 C4 C3 -177.5(6) no . . . . N2 C3 C4 N5 -0.0(11) no . . . . N2 C6 C7 C8 -178.1(6) no . . . . N2 C6 C7 C12 0.6(11) no . . . . N2 C6 C11 C10 177.3(6) no . . . . N2 C6 C11 C14 -3.1(10) no . . . . C7 C6 C11 C10 -1.8(11) no . . . . C7 C6 C11 C14 177.8(7) no . . . . C11 C6 C7 C8 1.0(11) no . . . . C11 C6 C7 C12 179.8(7) no . . . . C6 C7 C8 C9 0.8(12) no . . . . C12 C7 C8 C9 -177.9(8) no . . . . C7 C8 C9 C10 -1.6(12) no . . . . C7 C8 C9 C13 176.8(7) no . . . . C8 C9 C10 C11 0.7(12) no . . . . C13 C9 C10 C11 -177.7(7) no . . . . C9 C10 C11 C6 0.9(11) no . . . . C9 C10 C11 C14 -178.7(7) no . . . . N5 C15 C16 C17 176.8(6) no . . . . N5 C15 C16 C21 -4.0(10) no . . . . N5 C15 C20 C19 -178.2(6) no . . . . N5 C15 C20 C23 1.7(10) no . . . . C16 C15 C20 C19 0.4(11) no . . . . C16 C15 C20 C23 -179.7(6) no . . . . C20 C15 C16 C17 -1.8(11) no . . . . C20 C15 C16 C21 177.4(6) no . . . . C15 C16 C17 C18 0.6(12) no . . . . C21 C16 C17 C18 -178.6(7) no . . . . C16 C17 C18 C19 2.0(13) no . . . . C16 C17 C18 C22 179.7(7) no . . . . C17 C18 C19 C20 -3.5(12) no . . . . C22 C18 C19 C20 178.8(7) no . . . . C18 C19 C20 C15 2.3(11) no . . . . C18 C19 C20 C23 -177.6(7) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 N2 C12 2.881(11) no . . N2 C14 2.858(12) no . . N2 C15 3.553(9) no . . N5 C6 3.574(9) no . . N5 C21 2.901(11) no . . N5 C23 2.886(11) no . . C1 C7 3.341(10) no . . C1 C11 3.233(10) no . . C1 C12 3.552(11) no . . C1 C14 3.389(12) no . . C1 C16 3.447(9) no . . C1 C20 3.203(10) no . . C1 C23 3.239(11) no . . C3 C7 3.333(11) no . . C3 C11 3.370(11) no . . C3 C12 3.455(13) no . . C3 C14 3.541(14) no . . C4 C16 3.236(11) no . . C4 C20 3.448(12) no . . C4 C21 3.353(13) no . . C6 C9 2.733(10) no . . C7 C10 2.783(12) no . . C8 C11 2.778(12) no . . C15 C18 2.743(10) no . . C16 C19 2.781(12) no . . C17 C20 2.758(11) no . . Cu1 C3 3.326(9) no . 4_564 Cu1 C4 3.542(9) no . 4_564 Cu1 C7 3.540(8) no . 3_666 Cl1 C4 3.452(10) no . 4_564 Cl1 C8 3.571(9) no . 3_666 Cl1 C14 3.592(10) no . 3_766 Cl2 C1 3.313(9) no . 3_666 Cl2 C3 3.577(9) no . 4_564 C1 Cl2 3.313(9) no . 3_666 C3 Cu1 3.326(9) no . 4_565 C3 Cl2 3.577(9) no . 4_565 C4 Cu1 3.542(9) no . 4_565 C4 Cl1 3.452(10) no . 4_565 C7 Cu1 3.540(8) no . 3_666 C8 Cl1 3.571(9) no . 3_666 C14 Cl1 3.592(10) no . 3_766 N2 H4 3.1309 no . . N2 H12A 2.8300 no . . N2 H12B 2.8188 no . . N2 H14A 2.7748 no . . N2 H14B 2.8365 no . . N5 H3 3.1225 no . . N5 H21A 3.5649 no . . N5 H21B 3.5495 no . . N5 H21C 2.4309 no . . N5 H23A 2.8370 no . . N5 H23B 2.8296 no . . C1 H3 3.1193 no . . C1 H4 3.1428 no . . C1 H12B 3.1133 no . . C1 H14A 2.9035 no . . C1 H14B 3.5238 no . . C1 H21C 3.1368 no . . C1 H23A 2.7623 no . . C1 H23B 3.2992 no . . C3 H1 3.1231 no . . C3 H12A 2.9946 no . . C3 H12B 3.5225 no . . C3 H14A 3.5760 no . . C3 H14B 3.1246 no . . C3 H21C 3.4833 no . . C4 H1 3.1429 no . . C4 H21C 2.7142 no . . C4 H23B 3.3003 no . . C6 H1 2.7447 no . . C6 H3 2.8289 no . . C6 H8 3.2088 no . . C6 H10 3.2144 no . . C6 H12A 2.7841 no . . C6 H12B 2.7824 no . . C6 H12C 3.3188 no . . C6 H14A 2.7752 no . . C6 H14B 2.7857 no . . C6 H14C 3.3060 no . . C7 H1 3.5064 no . . C7 H3 3.4807 no . . C8 H10 3.2179 no . . C8 H12A 3.1607 no . . C8 H12B 3.1482 no . . C8 H12C 2.5914 no . . C8 H13A 2.7428 no . . C8 H13B 2.7519 no . . C8 H13C 3.2894 no . . C10 H8 3.2164 no . . C10 H13A 3.1427 no . . C10 H13B 3.1179 no . . C10 H13C 2.5544 no . . C10 H14A 3.1448 no . . C10 H14B 3.1309 no . . C10 H14C 2.5549 no . . C11 H1 3.3706 no . . C11 H3 3.5876 no . . C12 H8 2.6854 no . . C13 H8 2.6299 no . . C13 H10 2.6524 no . . C14 H1 3.5834 no . . C14 H10 2.6652 no . . C15 H1 2.7712 no . . C15 H4 2.8159 no . . C15 H17 3.2063 no . . C15 H19 3.2449 no . . C15 H21A 3.1557 no . . C15 H21B 3.1688 no . . C15 H21C 2.6034 no . . C15 H23A 2.7853 no . . C15 H23B 2.7920 no . . C15 H23C 3.3275 no . . C16 H4 3.3310 no . . C17 H19 3.2220 no . . C17 H21A 2.7496 no . . C17 H21B 2.7445 no . . C17 H21C 3.2903 no . . C17 H22A 2.7755 no . . C17 H22B 2.7820 no . . C17 H22C 3.3086 no . . C19 H17 3.2176 no . . C19 H22A 3.1387 no . . C19 H22B 3.1078 no . . C19 H22C 2.5353 no . . C19 H23A 3.1514 no . . C19 H23B 3.1444 no . . C19 H23C 2.5697 no . . C20 H1 3.2825 no . . C21 H4 3.4259 no . . C21 H17 2.6241 no . . C22 H17 2.6610 no . . C22 H19 2.6351 no . . C23 H1 3.2760 no . . C23 H19 2.6807 no . . H1 H12B 3.2256 no . . H1 H14A 2.9684 no . . H1 H23A 2.6049 no . . H1 H23B 3.5788 no . . H3 H4 2.5191 no . . H3 H12A 2.9978 no . . H3 H14B 3.2645 no . . H4 H21B 3.5310 no . . H4 H21C 2.9250 no . . H4 H23B 3.5879 no . . H8 H12A 3.3481 no . . H8 H12B 3.3423 no . . H8 H12C 2.3771 no . . H8 H13A 2.6530 no . . H8 H13B 2.6963 no . . H8 H13C 3.5610 no . . H10 H13A 3.3257 no . . H10 H13B 3.3018 no . . H10 H13C 2.3300 no . . H10 H14A 3.3332 no . . H10 H14B 3.3201 no . . H10 H14C 2.3383 no . . H12B H23A 3.1573 no . . H12B H23B 3.5395 no . . H14A H21C 3.4598 no . . H17 H21A 2.6786 no . . H17 H21B 2.6576 no . . H17 H21C 3.5561 no . . H17 H22A 2.7057 no . . H17 H22B 2.7200 no . . H17 H22C 3.5875 no . . H19 H22A 3.3259 no . . H19 H22B 3.2685 no . . H19 H22C 2.3022 no . . H19 H23A 3.3387 no . . H19 H23B 3.3439 no . . H19 H23C 2.3591 no . . Cu1 H1 3.5585 no . 3_666 Cu1 H3 2.7052 no . 4_564 Cu1 H4 3.1723 no . 4_564 Cu1 H10 3.1578 no . . Cu1 H12B 3.1860 no . 3_666 Cu1 H13C 3.1757 no . . Cu1 H19 3.1811 no . 1_554 Cu1 H22C 2.9846 no . 1_554 Cl1 H4 2.6333 no . 4_564 Cl1 H8 3.3041 no . 3_666 Cl1 H10 2.9864 no . . Cl1 H13B 3.1092 no . 1_655 Cl1 H14A 3.1271 no . 3_766 Cl1 H14C 3.0330 no . . Cl1 H14C 3.1569 no . 3_766 Cl1 H22C 2.9946 no . 1_554 Cl2 H1 2.4525 no . 3_666 Cl2 H3 2.7662 no . 4_564 Cl2 H12A 3.3891 no . 4_564 Cl2 H13C 3.1949 no . . Cl2 H17 3.3384 no . 1_454 Cl2 H19 2.8617 no . 1_554 Cl2 H22A 3.3869 no . 1_454 Cl2 H22B 3.2834 no . 1_454 Cl2 H23A 2.8214 no . 3_666 Cl2 H23C 3.1527 no . 1_554 N5 H22B 3.2036 no . 3_767 C1 H22B 2.7988 no . 3_767 C3 H19 3.2571 no . 4_564 C4 H10 3.3461 no . 4_565 C6 H23B 3.4806 no . 4_564 C8 H21B 3.0036 no . 4_464 C8 H23B 3.4240 no . 4_564 C9 H21B 3.1988 no . 4_464 C9 H23B 3.0758 no . 4_564 C10 H4 3.5879 no . 4_564 C10 H13B 3.3904 no . 3_666 C10 H23B 2.8884 no . 4_564 C11 H13B 3.3293 no . 3_666 C11 H23B 3.1265 no . 4_564 C12 H21C 3.4437 no . 1_455 C12 H22A 3.4021 no . 4_464 C13 H21B 3.2556 no . 4_464 C13 H22A 3.1035 no . 1_454 C14 H12C 3.4305 no . 1_655 C14 H13B 3.1922 no . 3_666 C15 H14B 3.5998 no . 4_565 C15 H22B 3.1126 no . 3_767 C16 H22B 3.2402 no . 3_767 C17 H12C 3.5442 no . 4_665 C18 H14B 3.4979 no . 4_565 C18 H21A 3.5464 no . 3_767 C19 H3 3.0176 no . 4_565 C19 H14B 3.2977 no . 4_565 C19 H21A 3.3573 no . 3_767 C20 H14B 3.3372 no . 4_565 C21 H8 3.5277 no . 4_665 C21 H12B 3.2094 no . 1_655 C21 H13A 3.2405 no . 4_665 C21 H22B 3.4367 no . 3_767 C21 H23A 3.5711 no . 1_655 C22 H1 3.1418 no . 3_767 C22 H13A 3.4822 no . 1_656 C22 H21A 3.4347 no . 3_767 C23 H21A 3.4379 no . 1_455 C23 H21B 3.3196 no . 1_455 H1 Cu1 3.5585 no . 3_666 H1 Cl2 2.4525 no . 3_666 H1 C22 3.1418 no . 3_767 H1 H22A 3.3241 no . 3_767 H1 H22B 2.2313 no . 3_767 H3 Cu1 2.7052 no . 4_565 H3 Cl2 2.7662 no . 4_565 H3 C19 3.0176 no . 4_564 H3 H19 2.4033 no . 4_564 H3 H22C 3.1615 no . 4_564 H3 H23C 3.3588 no . 4_564 H4 Cu1 3.1723 no . 4_565 H4 Cl1 2.6333 no . 4_565 H4 C10 3.5879 no . 4_565 H4 H10 2.8989 no . 4_565 H4 H13A 3.4817 no . 4_665 H4 H14C 2.9631 no . 4_565 H8 Cl1 3.3041 no . 3_666 H8 C21 3.5277 no . 4_464 H8 H14B 3.3649 no . 1_455 H8 H14C 3.0954 no . 1_455 H8 H21B 2.7517 no . 4_464 H10 Cu1 3.1578 no . . H10 Cl1 2.9864 no . . H10 C4 3.3461 no . 4_564 H10 H4 2.8989 no . 4_564 H10 H13B 3.2373 no . 3_666 H10 H23B 3.1892 no . 4_564 H12A Cl2 3.3891 no . 4_565 H12A H13A 3.1193 no . 4_565 H12A H13C 3.3084 no . 4_565 H12A H17 3.3252 no . 4_464 H12A H22A 2.8087 no . 4_464 H12B Cu1 3.1860 no . 3_666 H12B C21 3.2094 no . 1_455 H12B H13A 3.5936 no . 4_565 H12B H21A 2.9220 no . 1_455 H12B H21B 3.1738 no . 1_455 H12B H21C 2.9924 no . 1_455 H12C C14 3.4305 no . 1_455 H12C C17 3.5442 no . 4_464 H12C H14A 3.3504 no . 1_455 H12C H14B 2.8462 no . 1_455 H12C H14C 3.5790 no . 1_455 H12C H17 3.4313 no . 4_464 H12C H21C 3.1084 no . 1_455 H12C H22A 3.0999 no . 4_464 H13A C21 3.2405 no . 4_464 H13A C22 3.4822 no . 1_454 H13A H4 3.4817 no . 4_464 H13A H12A 3.1193 no . 4_564 H13A H12B 3.5936 no . 4_564 H13A H21B 2.5175 no . 4_464 H13A H21C 3.1049 no . 4_464 H13A H22A 2.6745 no . 1_454 H13A H22C 3.5092 no . 1_454 H13B Cl1 3.1092 no . 1_455 H13B C10 3.3904 no . 3_666 H13B C11 3.3293 no . 3_666 H13B C14 3.1922 no . 3_666 H13B H10 3.2373 no . 3_666 H13B H14A 2.8464 no . 3_666 H13B H14C 2.9938 no . 3_666 H13B H22A 3.1948 no . 1_454 H13B H22C 3.5300 no . 1_454 H13C Cu1 3.1757 no . . H13C Cl2 3.1949 no . . H13C H12A 3.3084 no . 4_564 H13C H22A 2.9377 no . 1_454 H14A Cl1 3.1271 no . 3_766 H14A H12C 3.3504 no . 1_655 H14A H13B 2.8464 no . 3_666 H14A H22B 3.1927 no . 3_767 H14A H22C 3.3037 no . 3_767 H14B C15 3.5998 no . 4_564 H14B C18 3.4979 no . 4_564 H14B C19 3.2977 no . 4_564 H14B C20 3.3372 no . 4_564 H14B H8 3.3649 no . 1_655 H14B H12C 2.8462 no . 1_655 H14C Cl1 3.0330 no . . H14C Cl1 3.1569 no . 3_766 H14C H4 2.9631 no . 4_564 H14C H8 3.0954 no . 1_655 H14C H12C 3.5790 no . 1_655 H14C H13B 2.9938 no . 3_666 H17 Cl2 3.3384 no . 1_656 H17 H12A 3.3252 no . 4_665 H17 H12C 3.4313 no . 4_665 H17 H23C 3.0397 no . 1_655 H19 Cu1 3.1811 no . 1_556 H19 Cl2 2.8617 no . 1_556 H19 C3 3.2571 no . 4_565 H19 H3 2.4033 no . 4_565 H19 H21A 3.0459 no . 3_767 H21A C18 3.5464 no . 3_767 H21A C19 3.3573 no . 3_767 H21A C22 3.4347 no . 3_767 H21A C23 3.4379 no . 1_655 H21A H12B 2.9220 no . 1_655 H21A H19 3.0459 no . 3_767 H21A H22B 3.1711 no . 3_767 H21A H22C 3.1371 no . 3_767 H21A H23A 2.9763 no . 1_655 H21A H23B 3.4660 no . 1_655 H21A H23C 3.3203 no . 1_655 H21B C8 3.0036 no . 4_665 H21B C9 3.1988 no . 4_665 H21B C13 3.2556 no . 4_665 H21B C23 3.3196 no . 1_655 H21B H8 2.7517 no . 4_665 H21B H12B 3.1738 no . 1_655 H21B H13A 2.5175 no . 4_665 H21B H23A 3.2527 no . 1_655 H21B H23B 2.9359 no . 1_655 H21B H23C 3.2202 no . 1_655 H21C C12 3.4437 no . 1_655 H21C H12B 2.9924 no . 1_655 H21C H12C 3.1084 no . 1_655 H21C H13A 3.1049 no . 4_665 H21C H22B 3.3342 no . 3_767 H22A Cl2 3.3869 no . 1_656 H22A C12 3.4021 no . 4_665 H22A C13 3.1035 no . 1_656 H22A H1 3.3241 no . 3_767 H22A H12A 2.8087 no . 4_665 H22A H12C 3.0999 no . 4_665 H22A H13A 2.6745 no . 1_656 H22A H13B 3.1948 no . 1_656 H22A H13C 2.9377 no . 1_656 H22B Cl2 3.2834 no . 1_656 H22B N5 3.2036 no . 3_767 H22B C1 2.7988 no . 3_767 H22B C15 3.1126 no . 3_767 H22B C16 3.2402 no . 3_767 H22B C21 3.4367 no . 3_767 H22B H1 2.2313 no . 3_767 H22B H14A 3.1927 no . 3_767 H22B H21A 3.1711 no . 3_767 H22B H21C 3.3342 no . 3_767 H22C Cu1 2.9846 no . 1_556 H22C Cl1 2.9946 no . 1_556 H22C H3 3.1615 no . 4_565 H22C H13A 3.5092 no . 1_656 H22C H13B 3.5300 no . 1_656 H22C H14A 3.3037 no . 3_767 H22C H21A 3.1371 no . 3_767 H23A Cl2 2.8214 no . 3_666 H23A C21 3.5711 no . 1_455 H23A H21A 2.9763 no . 1_455 H23A H21B 3.2527 no . 1_455 H23B C6 3.4806 no . 4_565 H23B C8 3.4240 no . 4_565 H23B C9 3.0758 no . 4_565 H23B C10 2.8884 no . 4_565 H23B C11 3.1265 no . 4_565 H23B H10 3.1892 no . 4_565 H23B H21A 3.4660 no . 1_455 H23B H21B 2.9359 no . 1_455 H23C Cl2 3.1527 no . 1_556 H23C H3 3.3588 no . 4_565 H23C H17 3.0397 no . 1_455 H23C H21A 3.3203 no . 1_455 H23C H21B 3.2202 no . 1_455 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 940851' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_3d _chemical_formula_sum 'C21 H27 Cl2 Cu N2' _chemical_formula_moiety 'C21 H27 Cl2 Cu N2' _chemical_formula_weight 441.91 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 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 8.388(3) _cell_length_b 16.503(5) _cell_length_c 15.847(5) _cell_angle_alpha 90.0000 _cell_angle_beta 100.157(7) _cell_angle_gamma 90.0000 _cell_volume 2159.2(11) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6077 _cell_measurement_theta_min 3.23 _cell_measurement_theta_max 25.29 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.120 _exptl_crystal_density_diffrn 1.359 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 920.00 _exptl_absorpt_coefficient_mu 1.266 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.663 _exptl_absorpt_correction_T_max 0.859 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.353 _diffrn_reflns_number 13923 _diffrn_reflns_av_R_equivalents 0.0431 _diffrn_reflns_theta_min 3.233 _diffrn_reflns_theta_max 25.284 _diffrn_reflns_theta_full 25.000 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3901 _reflns_number_gt 2998 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0504 _refine_ls_wR_factor_ref 0.1546 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3901 _refine_ls_number_parameters 235 _refine_ls_goodness_of_fit_ref 0.874 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1001P)^2^+4.3301P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.570 _refine_diff_density_min -0.570 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.3201 1.2651 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.25257(6) 0.23013(3) 0.46300(3) 0.0360(2) Uani 1.0 4 d . . . Cl1 Cl 0.14254(11) 0.13506(7) 0.38514(6) 0.0371(3) Uani 1.0 4 d . . . Cl2 Cl 0.36576(15) 0.32532(7) 0.53768(8) 0.0528(4) Uani 1.0 4 d . . . N2 N 0.6450(4) 0.10304(18) 0.2779(2) 0.0244(7) Uani 1.0 4 d . . . N5 N 0.6517(4) 0.23602(18) 0.2877(2) 0.0259(7) Uani 1.0 4 d . . . C1 C 0.7343(4) 0.1684(2) 0.2907(3) 0.0234(8) Uani 1.0 4 d . . . C3 C 0.4710(4) 0.1249(3) 0.2660(3) 0.0335(10) Uani 1.0 4 d . . . C4 C 0.4754(5) 0.2177(3) 0.2724(3) 0.0345(10) Uani 1.0 4 d . . . C6 C 0.7073(4) 0.0210(2) 0.2854(3) 0.0240(8) Uani 1.0 4 d . . . C7 C 0.7012(4) -0.0258(3) 0.2118(3) 0.0259(8) Uani 1.0 4 d . . . C8 C 0.7710(4) -0.1029(3) 0.2217(3) 0.0273(9) Uani 1.0 4 d . . . C9 C 0.8412(4) -0.1339(3) 0.3014(3) 0.0260(9) Uani 1.0 4 d . . . C10 C 0.8378(4) -0.0858(3) 0.3739(3) 0.0275(9) Uani 1.0 4 d . . . C11 C 0.7708(5) -0.0089(3) 0.3677(3) 0.0269(9) Uani 1.0 4 d . . . C12 C 0.6238(5) 0.0038(3) 0.1238(3) 0.0382(10) Uani 1.0 4 d . . . C13 C 0.9181(5) -0.2167(3) 0.3101(3) 0.0331(10) Uani 1.0 4 d . . . C14 C 0.7674(6) 0.0409(3) 0.4480(3) 0.0398(10) Uani 1.0 4 d . . . C15 C 0.7185(4) 0.3162(3) 0.3028(3) 0.0251(8) Uani 1.0 4 d . . . C16 C 0.7884(5) 0.3388(3) 0.3874(3) 0.0308(9) Uani 1.0 4 d . . . C17 C 0.8548(5) 0.4155(3) 0.3993(3) 0.0341(10) Uani 1.0 4 d . . . C18 C 0.8548(5) 0.4700(3) 0.3327(3) 0.0291(9) Uani 1.0 4 d . . . C19 C 0.7825(4) 0.4461(3) 0.2497(3) 0.0274(9) Uani 1.0 4 d . . . C20 C 0.7125(4) 0.3693(3) 0.2340(3) 0.0257(8) Uani 1.0 4 d . . . C21 C 0.7897(6) 0.2820(3) 0.4624(3) 0.0437(11) Uani 1.0 4 d . . . C22 C 0.9305(5) 0.5528(3) 0.3477(3) 0.0396(10) Uani 1.0 4 d . . . C23 C 0.6342(5) 0.3467(3) 0.1437(3) 0.0358(10) Uani 1.0 4 d . . . H1 H 0.8493 0.1669 0.3013 0.0280 Uiso 1.0 4 calc R . . H3A H 0.4188 0.1008 0.3115 0.0401 Uiso 1.0 4 calc R . . H3B H 0.4125 0.1069 0.2094 0.0401 Uiso 1.0 4 calc R . . H4A H 0.4196 0.2430 0.2185 0.0414 Uiso 1.0 4 calc R . . H4B H 0.4245 0.2369 0.3206 0.0414 Uiso 1.0 4 calc R . . H8 H 0.7704 -0.1355 0.1722 0.0327 Uiso 1.0 4 calc R . . H10 H 0.8827 -0.1066 0.4289 0.0330 Uiso 1.0 4 calc R . . H12A H 0.6794 0.0528 0.1097 0.0458 Uiso 1.0 4 calc R . . H12B H 0.5093 0.0160 0.1235 0.0458 Uiso 1.0 4 calc R . . H12C H 0.6324 -0.0384 0.0813 0.0458 Uiso 1.0 4 calc R . . H13A H 1.0072 -0.2185 0.2777 0.0398 Uiso 1.0 4 calc R . . H13B H 0.8370 -0.2576 0.2877 0.0398 Uiso 1.0 4 calc R . . H13C H 0.9600 -0.2278 0.3707 0.0398 Uiso 1.0 4 calc R . . H14A H 0.8783 0.0493 0.4785 0.0478 Uiso 1.0 4 calc R . . H14B H 0.7051 0.0120 0.4854 0.0478 Uiso 1.0 4 calc R . . H14C H 0.7166 0.0935 0.4321 0.0478 Uiso 1.0 4 calc R . . H17 H 0.9025 0.4316 0.4557 0.0409 Uiso 1.0 4 calc R . . H19 H 0.7810 0.4827 0.2033 0.0329 Uiso 1.0 4 calc R . . H21A H 0.7304 0.3067 0.5038 0.0524 Uiso 1.0 4 calc R . . H21B H 0.9019 0.2717 0.4901 0.0524 Uiso 1.0 4 calc R . . H21C H 0.7379 0.2307 0.4419 0.0524 Uiso 1.0 4 calc R . . H22A H 1.0460 0.5470 0.3713 0.0476 Uiso 1.0 4 calc R . . H22B H 0.8771 0.5828 0.3882 0.0476 Uiso 1.0 4 calc R . . H22C H 0.9175 0.5823 0.2933 0.0476 Uiso 1.0 4 calc R . . H23A H 0.5198 0.3337 0.1424 0.0430 Uiso 1.0 4 calc R . . H23B H 0.6894 0.2993 0.1250 0.0430 Uiso 1.0 4 calc R . . H23C H 0.6428 0.3922 0.1051 0.0430 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.0393(3) 0.0389(4) 0.0300(4) -0.0019(2) 0.0070(2) 0.0003(3) Cl1 0.0392(6) 0.0407(7) 0.0309(6) 0.0004(4) 0.0052(4) -0.0010(5) Cl2 0.0666(8) 0.0447(8) 0.0444(8) -0.0113(6) 0.0023(6) -0.0043(6) N2 0.0238(15) 0.0205(17) 0.0290(18) 0.0008(12) 0.0046(12) 0.0010(14) N5 0.0254(16) 0.0209(17) 0.0318(19) 0.0009(12) 0.0061(13) 0.0030(14) C1 0.0250(18) 0.023(2) 0.021(2) 0.0011(15) 0.0032(14) 0.0025(16) C3 0.0250(19) 0.027(3) 0.049(3) 0.0006(15) 0.0081(17) 0.0012(19) C4 0.0226(19) 0.030(3) 0.053(3) 0.0024(15) 0.0102(17) 0.004(2) C6 0.0248(17) 0.0195(19) 0.028(3) -0.0028(14) 0.0064(14) 0.0035(17) C7 0.0249(17) 0.024(2) 0.028(2) -0.0020(15) 0.0045(14) 0.0006(17) C8 0.0299(19) 0.026(2) 0.025(2) -0.0050(15) 0.0049(15) -0.0047(17) C9 0.0229(17) 0.019(2) 0.037(3) -0.0040(14) 0.0083(15) 0.0010(17) C10 0.0317(19) 0.027(3) 0.024(2) -0.0027(16) 0.0046(15) 0.0032(17) C11 0.0315(19) 0.023(2) 0.027(3) -0.0038(15) 0.0078(15) -0.0015(17) C12 0.045(3) 0.038(3) 0.029(3) 0.0060(18) -0.0021(18) -0.003(2) C13 0.030(2) 0.027(3) 0.042(3) 0.0003(16) 0.0055(17) 0.0022(19) C14 0.064(3) 0.031(3) 0.026(3) 0.006(2) 0.0101(19) -0.0005(19) C15 0.0244(17) 0.021(2) 0.031(3) 0.0056(14) 0.0082(15) 0.0022(17) C16 0.035(2) 0.027(3) 0.031(3) 0.0025(16) 0.0081(16) 0.0019(18) C17 0.040(3) 0.035(3) 0.025(3) 0.0007(18) 0.0010(16) -0.0061(19) C18 0.0297(19) 0.024(2) 0.034(3) 0.0045(15) 0.0055(15) -0.0024(18) C19 0.0295(19) 0.020(2) 0.033(3) 0.0050(15) 0.0071(16) 0.0052(17) C20 0.0267(18) 0.025(2) 0.026(2) 0.0034(15) 0.0058(15) 0.0005(17) C21 0.065(3) 0.036(3) 0.029(3) -0.000(2) 0.005(2) 0.005(2) C22 0.044(3) 0.031(3) 0.041(3) -0.0044(18) -0.0005(18) -0.005(2) C23 0.047(3) 0.033(3) 0.025(3) -0.0039(18) 0.0008(17) 0.0042(19) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu1 Cl1 2.1057(12) yes . . Cu1 Cl2 2.0913(13) yes . . N2 C1 1.308(5) yes . . N2 C3 1.482(5) yes . . N2 C6 1.449(5) yes . . N5 C1 1.310(5) yes . . N5 C4 1.487(5) yes . . N5 C15 1.440(5) yes . . C3 C4 1.536(6) yes . . C6 C7 1.393(6) yes . . C6 C11 1.407(5) yes . . C7 C8 1.398(6) yes . . C7 C12 1.511(6) yes . . C8 C9 1.393(6) yes . . C9 C10 1.401(6) yes . . C9 C13 1.507(6) yes . . C10 C11 1.385(6) yes . . C11 C14 1.520(6) yes . . C15 C16 1.415(6) yes . . C15 C20 1.393(6) yes . . C16 C17 1.382(6) yes . . C16 C21 1.512(6) yes . . C17 C18 1.388(6) yes . . C18 C19 1.404(6) yes . . C18 C22 1.508(6) yes . . C19 C20 1.400(5) yes . . C20 C23 1.513(6) yes . . C1 H1 0.950 no . . C3 H3A 0.990 no . . C3 H3B 0.990 no . . C4 H4A 0.990 no . . C4 H4B 0.990 no . . C8 H8 0.950 no . . C10 H10 0.950 no . . C12 H12A 0.980 no . . C12 H12B 0.980 no . . C12 H12C 0.980 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C17 H17 0.950 no . . C19 H19 0.950 no . . C21 H21A 0.980 no . . C21 H21B 0.980 no . . C21 H21C 0.980 no . . C22 H22A 0.980 no . . C22 H22B 0.980 no . . C22 H22C 0.980 no . . C23 H23A 0.980 no . . C23 H23B 0.980 no . . C23 H23C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl1 Cu1 Cl2 178.38(6) yes . . . C1 N2 C3 110.1(3) yes . . . C1 N2 C6 124.7(3) yes . . . C3 N2 C6 124.8(3) yes . . . C1 N5 C4 109.7(3) yes . . . C1 N5 C15 126.1(3) yes . . . C4 N5 C15 124.1(3) yes . . . N2 C1 N5 114.3(3) yes . . . N2 C3 C4 102.8(3) yes . . . N5 C4 C3 103.0(3) yes . . . N2 C6 C7 119.4(4) yes . . . N2 C6 C11 118.4(4) yes . . . C7 C6 C11 122.3(4) yes . . . C6 C7 C8 117.2(4) yes . . . C6 C7 C12 122.7(4) yes . . . C8 C7 C12 120.1(4) yes . . . C7 C8 C9 122.5(4) yes . . . C8 C9 C10 118.0(4) yes . . . C8 C9 C13 121.4(4) yes . . . C10 C9 C13 120.6(4) yes . . . C9 C10 C11 121.8(4) yes . . . C6 C11 C10 118.0(4) yes . . . C6 C11 C14 121.8(4) yes . . . C10 C11 C14 120.2(4) yes . . . N5 C15 C16 118.9(4) yes . . . N5 C15 C20 119.2(4) yes . . . C16 C15 C20 121.9(4) yes . . . C15 C16 C17 117.4(4) yes . . . C15 C16 C21 121.7(4) yes . . . C17 C16 C21 120.9(4) yes . . . C16 C17 C18 122.9(4) yes . . . C17 C18 C19 118.2(4) yes . . . C17 C18 C22 121.6(4) yes . . . C19 C18 C22 120.2(4) yes . . . C18 C19 C20 121.2(4) yes . . . C15 C20 C19 118.3(4) yes . . . C15 C20 C23 122.4(4) yes . . . C19 C20 C23 119.3(4) yes . . . N2 C1 H1 122.834 no . . . N5 C1 H1 122.829 no . . . N2 C3 H3A 111.204 no . . . N2 C3 H3B 111.194 no . . . C4 C3 H3A 111.201 no . . . C4 C3 H3B 111.189 no . . . H3A C3 H3B 109.126 no . . . N5 C4 H4A 111.160 no . . . N5 C4 H4B 111.156 no . . . C3 C4 H4A 111.171 no . . . C3 C4 H4B 111.164 no . . . H4A C4 H4B 109.104 no . . . C7 C8 H8 118.746 no . . . C9 C8 H8 118.741 no . . . C9 C10 H10 119.091 no . . . C11 C10 H10 119.090 no . . . C7 C12 H12A 109.470 no . . . C7 C12 H12B 109.478 no . . . C7 C12 H12C 109.470 no . . . H12A C12 H12B 109.468 no . . . H12A C12 H12C 109.471 no . . . H12B C12 H12C 109.470 no . . . C9 C13 H13A 109.469 no . . . C9 C13 H13B 109.476 no . . . C9 C13 H13C 109.476 no . . . H13A C13 H13B 109.472 no . . . H13A C13 H13C 109.473 no . . . H13B C13 H13C 109.461 no . . . C11 C14 H14A 109.480 no . . . C11 C14 H14B 109.475 no . . . C11 C14 H14C 109.474 no . . . H14A C14 H14B 109.469 no . . . H14A C14 H14C 109.465 no . . . H14B C14 H14C 109.464 no . . . C16 C17 H17 118.532 no . . . C18 C17 H17 118.533 no . . . C18 C19 H19 119.390 no . . . C20 C19 H19 119.393 no . . . C16 C21 H21A 109.465 no . . . C16 C21 H21B 109.467 no . . . C16 C21 H21C 109.464 no . . . H21A C21 H21B 109.477 no . . . H21A C21 H21C 109.481 no . . . H21B C21 H21C 109.474 no . . . C18 C22 H22A 109.471 no . . . C18 C22 H22B 109.479 no . . . C18 C22 H22C 109.470 no . . . H22A C22 H22B 109.474 no . . . H22A C22 H22C 109.467 no . . . H22B C22 H22C 109.467 no . . . C20 C23 H23A 109.469 no . . . C20 C23 H23B 109.471 no . . . C20 C23 H23C 109.476 no . . . H23A C23 H23B 109.468 no . . . H23A C23 H23C 109.474 no . . . H23B C23 H23C 109.470 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 N2 C3 C4 1.3(4) no . . . . C3 N2 C1 N5 -1.8(5) no . . . . C1 N2 C6 C7 -109.9(4) no . . . . C1 N2 C6 C11 70.8(5) no . . . . C6 N2 C1 N5 -174.4(3) no . . . . C3 N2 C6 C7 78.6(5) no . . . . C3 N2 C6 C11 -100.7(4) no . . . . C6 N2 C3 C4 173.9(3) no . . . . C1 N5 C4 C3 -0.6(4) no . . . . C4 N5 C1 N2 1.5(5) no . . . . C1 N5 C15 C16 -71.7(5) no . . . . C1 N5 C15 C20 108.4(4) no . . . . C15 N5 C1 N2 177.4(3) no . . . . C4 N5 C15 C16 103.6(4) no . . . . C4 N5 C15 C20 -76.3(5) no . . . . C15 N5 C4 C3 -176.5(3) no . . . . N2 C3 C4 N5 -0.4(4) no . . . . N2 C6 C7 C8 176.5(3) no . . . . N2 C6 C7 C12 -3.3(5) no . . . . N2 C6 C11 C10 -176.7(3) no . . . . N2 C6 C11 C14 3.2(5) no . . . . C7 C6 C11 C10 4.0(5) no . . . . C7 C6 C11 C14 -176.2(3) no . . . . C11 C6 C7 C8 -4.2(5) no . . . . C11 C6 C7 C12 176.0(3) no . . . . C6 C7 C8 C9 1.4(5) no . . . . C12 C7 C8 C9 -178.7(3) no . . . . C7 C8 C9 C10 1.4(5) no . . . . C7 C8 C9 C13 -179.0(3) no . . . . C8 C9 C10 C11 -1.6(5) no . . . . C13 C9 C10 C11 178.7(3) no . . . . C9 C10 C11 C6 -1.0(6) no . . . . C9 C10 C11 C14 179.2(3) no . . . . N5 C15 C16 C17 178.5(3) no . . . . N5 C15 C16 C21 -2.0(5) no . . . . N5 C15 C20 C19 -178.1(3) no . . . . N5 C15 C20 C23 1.5(5) no . . . . C16 C15 C20 C19 2.0(5) no . . . . C16 C15 C20 C23 -178.4(3) no . . . . C20 C15 C16 C17 -1.6(6) no . . . . C20 C15 C16 C21 177.9(3) no . . . . C15 C16 C17 C18 0.2(6) no . . . . C21 C16 C17 C18 -179.3(4) no . . . . C16 C17 C18 C19 0.7(6) no . . . . C16 C17 C18 C22 -179.1(4) no . . . . C17 C18 C19 C20 -0.2(6) no . . . . C22 C18 C19 C20 179.5(3) no . . . . C18 C19 C20 C15 -1.1(5) no . . . . C18 C19 C20 C23 179.3(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 N2 C12 2.920(6) no . . N2 C14 2.898(5) no . . N2 C15 3.581(5) no . . N5 C6 3.580(5) no . . N5 C21 2.907(6) no . . N5 C23 2.907(6) no . . C1 C7 3.434(6) no . . C1 C11 3.163(5) no . . C1 C14 3.236(6) no . . C1 C16 3.196(6) no . . C1 C20 3.432(5) no . . C1 C21 3.269(6) no . . C3 C7 3.352(6) no . . C3 C11 3.516(5) no . . C3 C12 3.425(7) no . . C4 C16 3.538(6) no . . C4 C20 3.318(6) no . . C4 C23 3.379(7) no . . C6 C9 2.785(5) no . . C7 C10 2.803(5) no . . C8 C11 2.786(6) no . . C15 C18 2.789(6) no . . C16 C19 2.805(6) no . . C17 C20 2.787(6) no . . Cl1 C1 3.530(4) no . 1_455 C1 Cl1 3.530(4) no . 1_655 C4 C13 3.500(5) no . 2_655 C13 C4 3.500(5) no . 2_645 C13 C20 3.588(6) no . 2_745 C20 C13 3.588(6) no . 2_755 N2 H4A 3.0275 no . . N2 H4B 3.0330 no . . N2 H12A 2.8542 no . . N2 H12B 2.8923 no . . N2 H14A 3.5394 no . . N2 H14B 3.5690 no . . N2 H14C 2.4156 no . . N2 H21C 3.3299 no . . N5 H3A 3.0331 no . . N5 H3B 3.0385 no . . N5 H14C 3.2596 no . . N5 H21A 3.5673 no . . N5 H21B 3.5585 no . . N5 H21C 2.4247 no . . N5 H23A 2.8692 no . . N5 H23B 2.8508 no . . C1 H3A 2.9430 no . . C1 H3B 2.9580 no . . C1 H4A 2.9541 no . . C1 H4B 2.9476 no . . C1 H12A 3.4073 no . . C1 H14A 3.5924 no . . C1 H14C 2.5853 no . . C1 H21C 2.6030 no . . C1 H23B 3.3705 no . . C3 H1 3.1995 no . . C3 H12A 3.4831 no . . C3 H12B 2.9478 no . . C3 H14C 3.0859 no . . C4 H1 3.2004 no . . C4 H14C 3.5911 no . . C4 H21C 3.1662 no . . C4 H23A 2.8843 no . . C4 H23B 3.4593 no . . C6 H1 2.6785 no . . C6 H3A 2.8484 no . . C6 H3B 2.9196 no . . C6 H8 3.2403 no . . C6 H10 3.2536 no . . C6 H12A 2.8027 no . . C6 H12B 2.8014 no . . C6 H12C 3.3317 no . . C6 H14A 3.1768 no . . C6 H14B 3.1757 no . . C6 H14C 2.6025 no . . C7 H3B 3.2599 no . . C8 H10 3.2522 no . . C8 H12A 3.1414 no . . C8 H12B 3.1446 no . . C8 H12C 2.5545 no . . C8 H13A 2.7806 no . . C8 H13B 2.7774 no . . C8 H13C 3.3193 no . . C10 H8 3.2512 no . . C10 H13A 3.1475 no . . C10 H13B 3.1469 no . . C10 H13C 2.5616 no . . C10 H14A 2.7642 no . . C10 H14B 2.7671 no . . C10 H14C 3.3117 no . . C11 H1 3.1934 no . . C11 H3A 3.4431 no . . C12 H3B 2.9526 no . . C12 H8 2.6549 no . . C13 H8 2.6744 no . . C13 H10 2.6701 no . . C14 H1 3.2811 no . . C14 H3A 3.4607 no . . C14 H10 2.6559 no . . C14 H21C 3.1428 no . . C15 H1 2.6990 no . . C15 H4A 2.8895 no . . C15 H4B 2.8489 no . . C15 H17 3.2492 no . . C15 H19 3.2566 no . . C15 H21A 3.1725 no . . C15 H21B 3.1784 no . . C15 H21C 2.5977 no . . C15 H23A 2.7992 no . . C15 H23B 2.7995 no . . C15 H23C 3.3314 no . . C16 H1 3.2273 no . . C16 H4B 3.4815 no . . C17 H19 3.2542 no . . C17 H21A 2.7672 no . . C17 H21B 2.7669 no . . C17 H21C 3.3084 no . . C17 H22A 2.7815 no . . C17 H22B 2.7753 no . . C17 H22C 3.3160 no . . C19 H17 3.2514 no . . C19 H22A 3.1426 no . . C19 H22B 3.1509 no . . C19 H22C 2.5567 no . . C19 H23A 3.1405 no . . C19 H23B 3.1363 no . . C19 H23C 2.5429 no . . C20 H4A 3.1982 no . . C21 H1 3.2902 no . . C21 H4B 3.5443 no . . C21 H14C 3.1912 no . . C21 H17 2.6528 no . . C22 H17 2.6694 no . . C22 H19 2.6710 no . . C23 H4A 2.8860 no . . C23 H19 2.6531 no . . H1 H14A 3.3860 no . . H1 H14C 2.7954 no . . H1 H21B 3.4164 no . . H1 H21C 2.7718 no . . H3A H4A 2.7716 no . . H3A H4B 2.2516 no . . H3A H12B 3.4940 no . . H3A H14C 2.8671 no . . H3B H4A 2.2515 no . . H3B H4B 2.7679 no . . H3B H12A 3.0897 no . . H3B H12B 2.2691 no . . H4A H23A 2.1826 no . . H4A H23B 3.0601 no . . H4B H21C 2.9726 no . . H4B H23A 3.4585 no . . H8 H12A 3.3100 no . . H8 H12B 3.3238 no . . H8 H12C 2.3231 no . . H8 H13A 2.7283 no . . H8 H13B 2.7137 no . . H10 H13A 3.3363 no . . H10 H13B 3.3265 no . . H10 H13C 2.3416 no . . H10 H14A 2.6930 no . . H10 H14B 2.7052 no . . H10 H14C 3.5871 no . . H14A H21C 3.2315 no . . H14C H21B 3.3777 no . . H14C H21C 2.2756 no . . H17 H21A 2.7017 no . . H17 H21B 2.6949 no . . H17 H21C 3.5828 no . . H17 H22A 2.7267 no . . H17 H22B 2.7081 no . . H17 H22C 3.5976 no . . H19 H22A 3.3274 no . . H19 H22B 3.3373 no . . H19 H22C 2.3387 no . . H19 H23A 3.3212 no . . H19 H23B 3.3095 no . . H19 H23C 2.3148 no . . Cu1 H4B 2.8872 no . . Cu1 H8 3.0662 no . 2_655 Cu1 H10 3.0104 no . 3_656 Cu1 H13C 3.4325 no . 3_656 Cu1 H21B 3.1233 no . 1_455 Cu1 H23A 3.4592 no . 4_555 Cl1 H1 2.6339 no . 1_455 Cl1 H3A 2.8295 no . . Cl1 H4B 3.2126 no . . Cl1 H10 3.0281 no . 3_656 Cl1 H13A 3.5955 no . 2_655 Cl1 H13B 3.2912 no . 2_655 Cl1 H14A 3.2027 no . 1_455 Cl1 H14B 3.2871 no . 3_656 Cl1 H19 3.0023 no . 2_645 Cl1 H22C 2.9157 no . 2_645 Cl2 H3B 2.9038 no . 4_555 Cl2 H4A 3.0386 no . 4_555 Cl2 H8 3.3834 no . 2_655 Cl2 H12A 3.3478 no . 4_555 Cl2 H12B 3.0946 no . 4_555 Cl2 H12C 2.9370 no . 2_655 Cl2 H21A 3.2114 no . . Cl2 H22B 2.9447 no . 3_666 Cl2 H23A 3.2489 no . 4_555 Cl2 H23B 3.4912 no . 4_555 N5 H13A 3.2964 no . 2_755 C1 H13A 3.1921 no . 2_755 C3 H13B 3.2219 no . 2_655 C3 H19 3.2516 no . 2_645 C3 H22B 3.5310 no . 2_645 C3 H22C 3.3036 no . 2_645 C4 H8 3.3954 no . 2_655 C4 H13B 2.6565 no . 2_655 C6 H22A 3.5282 no . 2_745 C7 H22A 2.9431 no . 2_745 C8 H4A 3.2326 no . 2_645 C8 H4B 3.1197 no . 2_645 C8 H22A 3.3845 no . 2_745 C9 H4A 2.9613 no . 2_645 C9 H4B 3.4245 no . 2_645 C9 H23A 3.3463 no . 2_645 C10 H14A 3.0882 no . 3_756 C10 H23A 3.2480 no . 2_645 C11 H14A 3.5382 no . 3_756 C11 H23A 3.5458 no . 2_645 C12 H22A 2.8483 no . 2_745 C13 H1 3.4398 no . 2_745 C13 H4A 2.8666 no . 2_645 C13 H4B 3.3215 no . 2_645 C13 H21B 3.3820 no . 3_756 C13 H22B 3.5705 no . 1_545 C13 H22C 3.3276 no . 1_545 C13 H23B 3.2823 no . 2_745 C14 H10 3.4024 no . 3_756 C14 H14A 3.3438 no . 3_756 C14 H23C 3.0692 no . 4_555 C15 H13A 2.8779 no . 2_755 C16 H13A 3.5016 no . 2_755 C17 H12B 3.4382 no . 2_655 C18 H3B 3.1697 no . 2_655 C18 H12B 3.3373 no . 2_655 C19 H3A 3.1192 no . 2_655 C19 H3B 3.2420 no . 2_655 C19 H13A 3.3088 no . 2_755 C20 H13A 2.7959 no . 2_755 C21 H13C 3.1997 no . 3_756 C21 H23B 3.1481 no . 4_555 C22 H3B 2.9955 no . 2_655 C22 H12A 3.2225 no . 2_755 C22 H13B 3.3233 no . 1_565 C22 H17 3.1934 no . 3_766 C23 H13A 3.2304 no . 2_755 C23 H14B 3.5517 no . 4_554 C23 H21A 3.5496 no . 4_554 H1 Cl1 2.6339 no . 1_655 H1 C13 3.4398 no . 2_755 H1 H13A 2.6687 no . 2_755 H1 H13B 3.4314 no . 2_755 H1 H22C 3.0091 no . 2_745 H3A Cl1 2.8295 no . . H3A C19 3.1192 no . 2_645 H3A H13B 3.3679 no . 2_655 H3A H19 2.5541 no . 2_645 H3A H22C 3.0254 no . 2_645 H3B Cl2 2.9038 no . 4_554 H3B C18 3.1697 no . 2_645 H3B C19 3.2420 no . 2_645 H3B C22 2.9955 no . 2_645 H3B H13B 3.0685 no . 2_655 H3B H19 3.0892 no . 2_645 H3B H22B 2.6697 no . 2_645 H3B H22C 2.7905 no . 2_645 H4A Cl2 3.0386 no . 4_554 H4A C8 3.2326 no . 2_655 H4A C9 2.9613 no . 2_655 H4A C13 2.8666 no . 2_655 H4A H8 3.2456 no . 2_655 H4A H13B 2.1369 no . 2_655 H4A H13C 3.2842 no . 2_655 H4B Cu1 2.8872 no . . H4B Cl1 3.2126 no . . H4B C8 3.1197 no . 2_655 H4B C9 3.4245 no . 2_655 H4B C13 3.3215 no . 2_655 H4B H8 2.6808 no . 2_655 H4B H13B 2.5365 no . 2_655 H8 Cu1 3.0662 no . 2_645 H8 Cl2 3.3834 no . 2_645 H8 C4 3.3954 no . 2_645 H8 H4A 3.2456 no . 2_645 H8 H4B 2.6808 no . 2_645 H8 H22A 3.5062 no . 2_745 H10 Cu1 3.0104 no . 3_656 H10 Cl1 3.0281 no . 3_656 H10 C14 3.4024 no . 3_756 H10 H14A 2.4549 no . 3_756 H10 H21B 3.3937 no . 3_756 H10 H23A 3.5064 no . 2_645 H12A Cl2 3.3478 no . 4_554 H12A C22 3.2225 no . 2_745 H12A H17 3.3370 no . 4_554 H12A H21A 2.9364 no . 4_554 H12A H22A 2.2715 no . 2_745 H12A H22C 3.4929 no . 2_745 H12B Cl2 3.0946 no . 4_554 H12B C17 3.4382 no . 2_645 H12B C18 3.3373 no . 2_645 H12B H12C 3.2739 no . 3_655 H12B H22B 3.3976 no . 2_645 H12C Cl2 2.9370 no . 2_645 H12C H12B 3.2739 no . 3_655 H12C H12C 3.3402 no . 3_655 H12C H22A 3.0187 no . 2_745 H13A Cl1 3.5955 no . 2_645 H13A N5 3.2964 no . 2_745 H13A C1 3.1921 no . 2_745 H13A C15 2.8779 no . 2_745 H13A C16 3.5016 no . 2_745 H13A C19 3.3088 no . 2_745 H13A C20 2.7959 no . 2_745 H13A C23 3.2304 no . 2_745 H13A H1 2.6687 no . 2_745 H13A H22C 3.3906 no . 1_545 H13A H23B 2.7493 no . 2_745 H13B Cl1 3.2912 no . 2_645 H13B C3 3.2219 no . 2_645 H13B C4 2.6565 no . 2_645 H13B C22 3.3233 no . 1_545 H13B H1 3.4314 no . 2_745 H13B H3A 3.3679 no . 2_645 H13B H3B 3.0685 no . 2_645 H13B H4A 2.1369 no . 2_645 H13B H4B 2.5365 no . 2_645 H13B H22B 3.0655 no . 1_545 H13B H22C 2.7238 no . 1_545 H13C Cu1 3.4325 no . 3_656 H13C C21 3.1997 no . 3_756 H13C H4A 3.2842 no . 2_645 H13C H21A 3.2516 no . 3_756 H13C H21B 2.4140 no . 3_756 H13C H21C 3.5472 no . 3_756 H13C H22B 3.2247 no . 1_545 H13C H22C 3.3616 no . 1_545 H13C H23B 2.9632 no . 2_745 H14A Cl1 3.2027 no . 1_655 H14A C10 3.0882 no . 3_756 H14A C11 3.5382 no . 3_756 H14A C14 3.3438 no . 3_756 H14A H10 2.4549 no . 3_756 H14A H14A 2.6058 no . 3_756 H14A H14B 3.5854 no . 3_756 H14A H23C 3.2020 no . 4_555 H14B Cl1 3.2871 no . 3_656 H14B C23 3.5517 no . 4_555 H14B H14A 3.5854 no . 3_756 H14B H14B 3.5730 no . 3_656 H14B H19 3.4002 no . 4_555 H14B H23C 2.5923 no . 4_555 H14C H23B 3.5748 no . 4_555 H14C H23C 2.9247 no . 4_555 H17 C22 3.1934 no . 3_766 H17 H12A 3.3370 no . 4_555 H17 H17 2.9891 no . 3_766 H17 H22A 2.7217 no . 3_766 H17 H22B 2.8243 no . 3_766 H19 Cl1 3.0023 no . 2_655 H19 C3 3.2516 no . 2_655 H19 H3A 2.5541 no . 2_655 H19 H3B 3.0892 no . 2_655 H19 H14B 3.4002 no . 4_554 H21A Cl2 3.2114 no . . H21A C23 3.5496 no . 4_555 H21A H12A 2.9364 no . 4_555 H21A H13C 3.2516 no . 3_756 H21A H22A 3.4566 no . 3_766 H21A H23B 2.6650 no . 4_555 H21B Cu1 3.1233 no . 1_655 H21B C13 3.3820 no . 3_756 H21B H10 3.3937 no . 3_756 H21B H13C 2.4140 no . 3_756 H21B H22B 3.4147 no . 3_766 H21B H23B 3.2342 no . 4_555 H21C H13C 3.5472 no . 3_756 H21C H23B 3.0403 no . 4_555 H21C H23C 3.4877 no . 4_555 H22A C6 3.5282 no . 2_755 H22A C7 2.9431 no . 2_755 H22A C8 3.3845 no . 2_755 H22A C12 2.8483 no . 2_755 H22A H8 3.5062 no . 2_755 H22A H12A 2.2715 no . 2_755 H22A H12C 3.0187 no . 2_755 H22A H17 2.7217 no . 3_766 H22A H21A 3.4566 no . 3_766 H22B Cl2 2.9447 no . 3_666 H22B C3 3.5310 no . 2_655 H22B C13 3.5705 no . 1_565 H22B H3B 2.6697 no . 2_655 H22B H12B 3.3976 no . 2_655 H22B H13B 3.0655 no . 1_565 H22B H13C 3.2247 no . 1_565 H22B H17 2.8243 no . 3_766 H22B H21B 3.4147 no . 3_766 H22C Cl1 2.9157 no . 2_655 H22C C3 3.3036 no . 2_655 H22C C13 3.3276 no . 1_565 H22C H1 3.0091 no . 2_755 H22C H3A 3.0254 no . 2_655 H22C H3B 2.7905 no . 2_655 H22C H12A 3.4929 no . 2_755 H22C H13A 3.3906 no . 1_565 H22C H13B 2.7238 no . 1_565 H22C H13C 3.3616 no . 1_565 H23A Cu1 3.4592 no . 4_554 H23A Cl2 3.2489 no . 4_554 H23A C9 3.3463 no . 2_655 H23A C10 3.2480 no . 2_655 H23A C11 3.5458 no . 2_655 H23A H10 3.5064 no . 2_655 H23B Cl2 3.4912 no . 4_554 H23B C13 3.2823 no . 2_755 H23B C21 3.1481 no . 4_554 H23B H13A 2.7493 no . 2_755 H23B H13C 2.9632 no . 2_755 H23B H14C 3.5748 no . 4_554 H23B H21A 2.6650 no . 4_554 H23B H21B 3.2342 no . 4_554 H23B H21C 3.0403 no . 4_554 H23C C14 3.0692 no . 4_554 H23C H14A 3.2020 no . 4_554 H23C H14B 2.5923 no . 4_554 H23C H14C 2.9247 no . 4_554 H23C H21C 3.4877 no . 4_554 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 940852' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_3g _chemical_formula_sum 'C15 H25 Cl2 Cu N2' _chemical_formula_moiety 'C15 H25 Cl2 Cu N2' _chemical_formula_weight 367.83 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 23.087(12) _cell_length_b 9.877(4) _cell_length_c 16.619(8) _cell_angle_alpha 90.0000 _cell_angle_beta 114.446(11) _cell_angle_gamma 90.0000 _cell_volume 3450(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 25.35 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.120 _exptl_crystal_density_diffrn 1.416 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1536.00 _exptl_absorpt_coefficient_mu 1.568 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.776 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.629 _diffrn_reflns_number 10720 _diffrn_reflns_av_R_equivalents 0.0470 _diffrn_reflns_theta_min 2.278 _diffrn_reflns_theta_max 25.383 _diffrn_reflns_theta_full 25.000 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measured_fraction_theta_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.980 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.980 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3101 _reflns_number_gt 2327 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0428 _refine_ls_wR_factor_ref 0.1007 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3101 _refine_ls_number_parameters 181 _refine_ls_goodness_of_fit_ref 0.974 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.002 _refine_diff_density_max 0.310 _refine_diff_density_min -0.480 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.3201 1.2651 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.64852(2) 0.75777(4) 0.14437(2) 0.04041(17) Uani 1.0 8 d . . . Cl1 Cl 0.69869(4) 0.71075(9) 0.27924(5) 0.0498(3) Uani 1.0 8 d . . . Cl2 Cl 0.60170(4) 0.79198(9) 0.00771(5) 0.0502(3) Uani 1.0 8 d . . . N2 N 0.77278(10) 0.5439(3) 0.11110(13) 0.0266(6) Uani 1.0 8 d . . . N5 N 0.68419(10) 0.4504(3) 0.02372(13) 0.0278(6) Uani 1.0 8 d . . . C1 C 0.71795(12) 0.4944(3) 0.10570(16) 0.0290(7) Uani 1.0 8 d . . . C3 C 0.77481(13) 0.5299(3) 0.02988(17) 0.0346(8) Uani 1.0 8 d . . . C4 C 0.71982(13) 0.4712(3) -0.02404(18) 0.0356(8) Uani 1.0 8 d . . . C6 C 0.82203(12) 0.6061(3) 0.19189(15) 0.0279(7) Uani 1.0 8 d . . . C7 C 0.82149(14) 0.7587(3) 0.18144(18) 0.0320(8) Uani 1.0 8 d . . . C8 C 0.86914(13) 0.8214(3) 0.26728(17) 0.0381(8) Uani 1.0 8 d . . . C9 C 0.93528(14) 0.7629(3) 0.2927(2) 0.0410(9) Uani 1.0 8 d . . . C10 C 0.93551(13) 0.6100(3) 0.29863(17) 0.0388(8) Uani 1.0 8 d . . . C11 C 0.88727(12) 0.5463(3) 0.21310(17) 0.0335(7) Uani 1.0 8 d . . . C12 C 0.62025(12) 0.3883(3) -0.00769(16) 0.0284(7) Uani 1.0 8 d . . . C13 C 0.62424(14) 0.2357(3) -0.00982(18) 0.0338(8) Uani 1.0 8 d . . . C14 C 0.55802(13) 0.1732(3) -0.03921(17) 0.0396(8) Uani 1.0 8 d . . . C15 C 0.51331(14) 0.2300(3) -0.12815(19) 0.0397(8) Uani 1.0 8 d . . . C16 C 0.51019(13) 0.3830(3) -0.12587(18) 0.0401(8) Uani 1.0 8 d . . . C17 C 0.57629(12) 0.4452(3) -0.09755(17) 0.0375(8) Uani 1.0 8 d . . . H1 H 0.7048 0.4908 0.1528 0.0348 Uiso 1.0 8 calc R . . H3 H 0.8086 0.5565 0.0148 0.0415 Uiso 1.0 8 calc R . . H4 H 0.7077 0.4483 -0.0843 0.0427 Uiso 1.0 8 calc R . . H6 H 0.8106 0.5854 0.2425 0.0335 Uiso 1.0 8 calc R . . H7A H 0.7783 0.7943 0.1676 0.0384 Uiso 1.0 8 calc R . . H7B H 0.8331 0.7826 0.1321 0.0384 Uiso 1.0 8 calc R . . H8A H 0.8704 0.9207 0.2599 0.0458 Uiso 1.0 8 calc R . . H8B H 0.8552 0.8038 0.3152 0.0458 Uiso 1.0 8 calc R . . H9A H 0.9512 0.7903 0.2482 0.0492 Uiso 1.0 8 calc R . . H9B H 0.9645 0.8006 0.3505 0.0492 Uiso 1.0 8 calc R . . H10A H 0.9252 0.5828 0.3485 0.0465 Uiso 1.0 8 calc R . . H10B H 0.9786 0.5757 0.3106 0.0465 Uiso 1.0 8 calc R . . H11A H 0.8999 0.5648 0.1640 0.0402 Uiso 1.0 8 calc R . . H11B H 0.8861 0.4470 0.2203 0.0402 Uiso 1.0 8 calc R . . H12 H 0.6019 0.4127 0.0353 0.0341 Uiso 1.0 8 calc R . . H13A H 0.6522 0.2018 0.0497 0.0405 Uiso 1.0 8 calc R . . H13B H 0.6430 0.2086 -0.0512 0.0405 Uiso 1.0 8 calc R . . H14A H 0.5609 0.0737 -0.0436 0.0475 Uiso 1.0 8 calc R . . H14B H 0.5410 0.1929 0.0053 0.0475 Uiso 1.0 8 calc R . . H15A H 0.5281 0.2021 -0.1737 0.0477 Uiso 1.0 8 calc R . . H15B H 0.4702 0.1921 -0.1447 0.0477 Uiso 1.0 8 calc R . . H16A H 0.4920 0.4108 -0.0840 0.0481 Uiso 1.0 8 calc R . . H16B H 0.4819 0.4170 -0.1853 0.0481 Uiso 1.0 8 calc R . . H17A H 0.5934 0.4237 -0.1417 0.0451 Uiso 1.0 8 calc R . . H17B H 0.5736 0.5449 -0.0939 0.0451 Uiso 1.0 8 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.0416(3) 0.0403(3) 0.0423(3) 0.00195(18) 0.0203(3) 0.00345(16) Cl1 0.0596(6) 0.0508(6) 0.0400(5) -0.0004(5) 0.0217(4) 0.0023(4) Cl2 0.0448(5) 0.0583(6) 0.0452(5) 0.0004(4) 0.0162(4) 0.0087(4) N2 0.0248(12) 0.0303(13) 0.0225(12) -0.0008(11) 0.0077(11) 0.0000(10) N5 0.0263(12) 0.0296(13) 0.0247(12) 0.0018(11) 0.0079(11) -0.0021(10) C1 0.0293(15) 0.0334(17) 0.0247(15) 0.0037(13) 0.0116(13) 0.0018(12) C3 0.0311(16) 0.045(2) 0.0302(16) -0.0035(14) 0.0155(14) 0.0000(13) C4 0.0358(17) 0.043(2) 0.0280(15) -0.0017(15) 0.0135(14) -0.0044(13) C6 0.0271(15) 0.0342(17) 0.0190(14) -0.0017(13) 0.0061(12) -0.0014(12) C7 0.0328(17) 0.0297(17) 0.0320(17) 0.0021(13) 0.0120(15) 0.0030(12) C8 0.0389(17) 0.0311(17) 0.0434(18) -0.0036(15) 0.0160(15) -0.0044(14) C9 0.0342(17) 0.043(2) 0.0397(19) -0.0047(14) 0.0092(16) -0.0022(14) C10 0.0264(15) 0.046(2) 0.0346(16) 0.0014(14) 0.0032(14) 0.0022(14) C11 0.0294(15) 0.0349(17) 0.0331(15) 0.0040(14) 0.0098(14) 0.0009(13) C12 0.0258(15) 0.0300(16) 0.0274(15) -0.0021(13) 0.0091(13) -0.0028(12) C13 0.0357(17) 0.0308(17) 0.0301(16) 0.0036(13) 0.0089(14) -0.0013(12) C14 0.0436(18) 0.0311(18) 0.0387(17) -0.0057(15) 0.0115(15) -0.0034(14) C15 0.0331(17) 0.046(2) 0.0353(18) -0.0071(15) 0.0093(16) -0.0106(14) C16 0.0286(16) 0.046(2) 0.0336(16) 0.0022(15) 0.0007(14) -0.0001(14) C17 0.0303(16) 0.0378(18) 0.0336(16) 0.0031(15) 0.0023(14) 0.0059(14) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cu1 Cl1 2.1054(12) yes . . Cu1 Cl2 2.0998(12) yes . . N2 C1 1.325(4) yes . . N2 C3 1.377(4) yes . . N2 C6 1.486(3) yes . . N5 C1 1.332(3) yes . . N5 C4 1.375(5) yes . . N5 C12 1.480(4) yes . . C3 C4 1.345(4) yes . . C6 C7 1.517(4) yes . . C6 C11 1.517(4) yes . . C7 C8 1.527(4) yes . . C8 C9 1.520(5) yes . . C9 C10 1.513(5) yes . . C10 C11 1.532(4) yes . . C12 C13 1.511(4) yes . . C12 C17 1.524(4) yes . . C13 C14 1.530(5) yes . . C14 C15 1.517(4) yes . . C15 C16 1.514(5) yes . . C16 C17 1.528(4) yes . . C1 H1 0.950 no . . C3 H3 0.950 no . . C4 H4 0.950 no . . C6 H6 1.000 no . . C7 H7A 0.990 no . . C7 H7B 0.990 no . . C8 H8A 0.990 no . . C8 H8B 0.990 no . . C9 H9A 0.990 no . . C9 H9B 0.990 no . . C10 H10A 0.990 no . . C10 H10B 0.990 no . . C11 H11A 0.990 no . . C11 H11B 0.990 no . . C12 H12 1.000 no . . C13 H13A 0.990 no . . C13 H13B 0.990 no . . C14 H14A 0.990 no . . C14 H14B 0.990 no . . C15 H15A 0.990 no . . C15 H15B 0.990 no . . C16 H16A 0.990 no . . C16 H16B 0.990 no . . C17 H17A 0.990 no . . C17 H17B 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl1 Cu1 Cl2 175.71(5) yes . . . C1 N2 C3 108.4(2) yes . . . C1 N2 C6 124.5(3) yes . . . C3 N2 C6 127.1(3) yes . . . C1 N5 C4 107.8(3) yes . . . C1 N5 C12 124.9(3) yes . . . C4 N5 C12 127.3(2) yes . . . N2 C1 N5 109.1(3) yes . . . N2 C3 C4 106.9(3) yes . . . N5 C4 C3 107.8(3) yes . . . N2 C6 C7 109.89(19) yes . . . N2 C6 C11 111.3(3) yes . . . C7 C6 C11 111.9(3) yes . . . C6 C7 C8 109.1(2) yes . . . C7 C8 C9 111.0(3) yes . . . C8 C9 C10 111.9(3) yes . . . C9 C10 C11 111.6(2) yes . . . C6 C11 C10 109.1(3) yes . . . N5 C12 C13 111.1(3) yes . . . N5 C12 C17 110.8(3) yes . . . C13 C12 C17 111.5(2) yes . . . C12 C13 C14 110.4(3) yes . . . C13 C14 C15 110.4(3) yes . . . C14 C15 C16 111.4(3) yes . . . C15 C16 C17 110.9(3) yes . . . C12 C17 C16 109.2(3) yes . . . N2 C1 H1 125.435 no . . . N5 C1 H1 125.427 no . . . N2 C3 H3 126.548 no . . . C4 C3 H3 126.548 no . . . N5 C4 H4 126.110 no . . . C3 C4 H4 126.125 no . . . N2 C6 H6 107.831 no . . . C7 C6 H6 107.836 no . . . C11 C6 H6 107.841 no . . . C6 C7 H7A 109.866 no . . . C6 C7 H7B 109.853 no . . . C8 C7 H7A 109.857 no . . . C8 C7 H7B 109.847 no . . . H7A C7 H7B 108.271 no . . . C7 C8 H8A 109.453 no . . . C7 C8 H8B 109.450 no . . . C9 C8 H8A 109.448 no . . . C9 C8 H8B 109.450 no . . . H8A C8 H8B 108.032 no . . . C8 C9 H9A 109.229 no . . . C8 C9 H9B 109.217 no . . . C10 C9 H9A 109.228 no . . . C10 C9 H9B 109.227 no . . . H9A C9 H9B 107.914 no . . . C9 C10 H10A 109.311 no . . . C9 C10 H10B 109.310 no . . . C11 C10 H10A 109.303 no . . . C11 C10 H10B 109.317 no . . . H10A C10 H10B 107.960 no . . . C6 C11 H11A 109.870 no . . . C6 C11 H11B 109.876 no . . . C10 C11 H11A 109.870 no . . . C10 C11 H11B 109.863 no . . . H11A C11 H11B 108.288 no . . . N5 C12 H12 107.729 no . . . C13 C12 H12 107.734 no . . . C17 C12 H12 107.727 no . . . C12 C13 H13A 109.583 no . . . C12 C13 H13B 109.582 no . . . C14 C13 H13A 109.575 no . . . C14 C13 H13B 109.586 no . . . H13A C13 H13B 108.122 no . . . C13 C14 H14A 109.569 no . . . C13 C14 H14B 109.570 no . . . C15 C14 H14A 109.565 no . . . C15 C14 H14B 109.565 no . . . H14A C14 H14B 108.118 no . . . C14 C15 H15A 109.338 no . . . C14 C15 H15B 109.349 no . . . C16 C15 H15A 109.348 no . . . C16 C15 H15B 109.352 no . . . H15A C15 H15B 107.994 no . . . C15 C16 H16A 109.446 no . . . C15 C16 H16B 109.450 no . . . C17 C16 H16A 109.450 no . . . C17 C16 H16B 109.448 no . . . H16A C16 H16B 108.052 no . . . C12 C17 H17A 109.839 no . . . C12 C17 H17B 109.846 no . . . C16 C17 H17A 109.830 no . . . C16 C17 H17B 109.839 no . . . H17A C17 H17B 108.269 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 N2 C3 C4 0.2(3) no . . . . C3 N2 C1 N5 -0.7(3) no . . . . C1 N2 C6 C7 -105.3(3) no . . . . C1 N2 C6 C11 130.1(3) no . . . . C6 N2 C1 N5 178.0(2) no . . . . C3 N2 C6 C7 73.3(4) no . . . . C3 N2 C6 C11 -51.3(4) no . . . . C6 N2 C3 C4 -178.5(2) no . . . . C1 N5 C4 C3 -0.9(3) no . . . . C4 N5 C1 N2 1.0(3) no . . . . C1 N5 C12 C13 -99.6(3) no . . . . C1 N5 C12 C17 135.8(3) no . . . . C12 N5 C1 N2 180.0(2) no . . . . C4 N5 C12 C13 79.2(3) no . . . . C4 N5 C12 C17 -45.4(4) no . . . . C12 N5 C4 C3 -179.8(2) no . . . . N2 C3 C4 N5 0.4(3) no . . . . N2 C6 C7 C8 176.2(3) no . . . . N2 C6 C11 C10 -177.9(2) no . . . . C7 C6 C11 C10 58.7(3) no . . . . C11 C6 C7 C8 -59.6(3) no . . . . C6 C7 C8 C9 56.5(4) no . . . . C7 C8 C9 C10 -55.1(4) no . . . . C8 C9 C10 C11 54.6(4) no . . . . C9 C10 C11 C6 -55.4(4) no . . . . N5 C12 C13 C14 178.0(2) no . . . . N5 C12 C17 C16 -177.7(2) no . . . . C13 C12 C17 C16 57.9(4) no . . . . C17 C12 C13 C14 -57.9(4) no . . . . C12 C13 C14 C15 56.1(3) no . . . . C13 C14 C15 C16 -56.1(4) no . . . . C14 C15 C16 C17 57.1(4) no . . . . C15 C16 C17 C12 -57.0(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 N2 C12 3.592(4) no . . N5 C6 3.597(3) no . . C1 C7 3.409(4) no . . C1 C11 3.599(4) no . . C1 C13 3.384(4) no . . C3 C7 3.220(4) no . . C3 C11 3.082(4) no . . C4 C13 3.281(5) no . . C4 C17 3.031(4) no . . C6 C9 2.901(4) no . . C7 C10 2.938(4) no . . C8 C11 2.946(5) no . . C12 C15 2.908(4) no . . C13 C16 2.926(4) no . . C14 C17 2.945(5) no . . Cu1 C1 3.256(3) no . . Cl1 C1 3.487(3) no . 6_655 Cl1 C4 3.583(4) no . 4_565 C1 Cu1 3.256(3) no . . C1 Cl1 3.487(3) no . 6_645 C4 Cl1 3.583(4) no . 4_564 C4 C7 3.578(4) no . 7_665 C7 C4 3.578(4) no . 7_665 N2 H4 3.1080 no . . N2 H7A 2.6300 no . . N2 H7B 2.6863 no . . N2 H11A 2.7007 no . . N2 H11B 2.6698 no . . N5 H3 3.1180 no . . N5 H13A 2.6506 no . . N5 H13B 2.6802 no . . N5 H17A 2.6933 no . . N5 H17B 2.6603 no . . C1 H3 3.1072 no . . C1 H4 3.1021 no . . C1 H6 2.5553 no . . C1 H7A 3.2544 no . . C1 H11B 3.5781 no . . C1 H12 2.5704 no . . C1 H13A 3.2171 no . . C3 H1 3.1091 no . . C3 H6 3.3240 no . . C3 H7A 3.4515 no . . C3 H7B 3.0060 no . . C3 H11A 2.8464 no . . C3 H11B 3.2499 no . . C4 H1 3.1045 no . . C4 H12 3.3087 no . . C4 H13A 3.5502 no . . C4 H13B 3.0689 no . . C4 H17A 2.8001 no . . C4 H17B 3.1664 no . . C6 H1 2.7544 no . . C6 H3 2.8708 no . . C6 H8A 3.3371 no . . C6 H8B 2.7030 no . . C6 H9A 3.2815 no . . C6 H10A 2.7144 no . . C6 H10B 3.3386 no . . C7 H3 3.3259 no . . C7 H9A 2.7468 no . . C7 H9B 3.3596 no . . C7 H10A 3.3100 no . . C7 H11A 2.7318 no . . C7 H11B 3.3649 no . . C8 H6 2.6392 no . . C8 H10A 2.7579 no . . C8 H10B 3.3594 no . . C8 H11A 3.2990 no . . C9 H6 3.1718 no . . C9 H7A 3.3635 no . . C9 H7B 2.7409 no . . C9 H11A 2.7606 no . . C9 H11B 3.3669 no . . C10 H6 2.6482 no . . C10 H7B 3.2768 no . . C10 H8A 3.3594 no . . C10 H8B 2.7566 no . . C11 H3 3.0356 no . . C11 H7A 3.3648 no . . C11 H7B 2.7252 no . . C11 H8B 3.3071 no . . C11 H9A 2.7587 no . . C11 H9B 3.3657 no . . C12 H1 2.7641 no . . C12 H4 2.8610 no . . C12 H14A 3.3486 no . . C12 H14B 2.7286 no . . C12 H15A 3.2650 no . . C12 H16A 2.7057 no . . C12 H16B 3.3449 no . . C13 H1 3.5986 no . . C13 H4 3.4112 no . . C13 H15A 2.7293 no . . C13 H15B 3.3557 no . . C13 H16A 3.2739 no . . C13 H17A 2.7323 no . . C13 H17B 3.3599 no . . C14 H12 2.6678 no . . C14 H16A 2.7290 no . . C14 H16B 3.3542 no . . C14 H17A 3.2927 no . . C15 H12 3.1971 no . . C15 H13A 3.3549 no . . C15 H13B 2.7340 no . . C15 H17A 2.7340 no . . C15 H17B 3.3588 no . . C16 H12 2.6552 no . . C16 H13B 3.2800 no . . C16 H14A 3.3541 no . . C16 H14B 2.7384 no . . C17 H4 2.9511 no . . C17 H13A 3.3604 no . . C17 H13B 2.7286 no . . C17 H14B 3.3085 no . . C17 H15A 2.7271 no . . C17 H15B 3.3580 no . . H1 H6 2.4599 no . . H1 H7A 3.4034 no . . H1 H12 2.4930 no . . H1 H13A 3.2916 no . . H3 H4 2.4705 no . . H3 H7B 2.8626 no . . H3 H11A 2.5048 no . . H3 H11B 3.3138 no . . H4 H13B 2.9710 no . . H4 H17A 2.4198 no . . H4 H17B 3.1808 no . . H6 H7A 2.3651 no . . H6 H7B 2.8650 no . . H6 H8A 3.5527 no . . H6 H8B 2.4793 no . . H6 H10A 2.4980 no . . H6 H10B 3.5625 no . . H6 H11A 2.8654 no . . H6 H11B 2.3605 no . . H7A H8A 2.3941 no . . H7A H8B 2.3615 no . . H7B H8A 2.3657 no . . H7B H8B 2.8770 no . . H7B H9A 2.6091 no . . H7B H11A 2.5716 no . . H8A H9A 2.3398 no . . H8A H9B 2.3842 no . . H8B H9A 2.8655 no . . H8B H9B 2.3419 no . . H8B H10A 2.6348 no . . H9A H10A 2.8584 no . . H9A H10B 2.3291 no . . H9A H11A 2.6358 no . . H9B H10A 2.3300 no . . H9B H10B 2.3778 no . . H10A H11A 2.8792 no . . H10A H11B 2.3575 no . . H10B H11A 2.3633 no . . H10B H11B 2.4029 no . . H12 H13A 2.3487 no . . H12 H13B 2.8577 no . . H12 H14A 3.5777 no . . H12 H14B 2.5208 no . . H12 H16A 2.4912 no . . H12 H16B 3.5648 no . . H12 H17A 2.8690 no . . H12 H17B 2.3628 no . . H13A H14A 2.3965 no . . H13A H14B 2.3615 no . . H13B H14A 2.3618 no . . H13B H14B 2.8778 no . . H13B H15A 2.5904 no . . H13B H17A 2.5808 no . . H14A H15A 2.3459 no . . H14A H15B 2.3806 no . . H14B H15A 2.8662 no . . H14B H15B 2.3482 no . . H14B H16A 2.5929 no . . H15A H16A 2.8635 no . . H15A H16B 2.3480 no . . H15A H17A 2.5840 no . . H15B H16A 2.3489 no . . H15B H16B 2.3699 no . . H16A H17A 2.8777 no . . H16A H17B 2.3649 no . . H16B H17A 2.3687 no . . H16B H17B 2.3920 no . . Cu1 H1 2.9174 no . . Cu1 H7A 2.8815 no . . Cu1 H11B 3.2679 no . 6_655 Cu1 H15B 2.7872 no . 3_665 Cu1 H16A 3.4063 no . 3_665 Cl1 H1 3.0662 no . . Cl1 H1 3.4363 no . 6_655 Cl1 H4 2.6943 no . 4_565 Cl1 H6 3.1455 no . . Cl1 H7A 3.2138 no . . Cl1 H8A 3.2125 no . 6_645 Cl1 H8B 3.5322 no . . Cl1 H11B 3.0485 no . 6_655 Cl1 H13A 3.4403 no . 6_655 Cl1 H17A 3.4700 no . 4_565 Cl2 H3 2.7035 no . 7_665 Cl2 H7B 3.3329 no . 7_665 Cl2 H9B 3.2935 no . 8_464 Cl2 H10B 3.5786 no . 8_464 Cl2 H11A 3.1723 no . 7_665 Cl2 H14A 2.9478 no . 1_565 Cl2 H14B 3.2147 no . 3_665 Cl2 H15B 3.3300 no . 3_665 Cl2 H16A 3.5441 no . 3_665 Cl2 H17B 2.8849 no . . N2 H13B 3.5481 no . 7_655 N5 H8B 3.4791 no . 6_645 C1 H8B 3.1560 no . 6_645 C3 H7A 3.4582 no . 7_665 C3 H7B 3.3669 no . 7_665 C3 H13A 3.4160 no . 7_655 C3 H13B 2.9524 no . 7_655 C4 H7A 3.3378 no . 7_665 C4 H7B 2.9692 no . 7_665 C4 H13A 3.5880 no . 7_655 C4 H13B 3.3870 no . 7_655 C7 H4 3.2457 no . 7_665 C8 H1 3.0587 no . 6_655 C8 H12 3.1946 no . 6_655 C8 H13A 3.4827 no . 6_655 C8 H16B 3.5178 no . 8_565 C8 H17A 3.5969 no . 7_665 C9 H9A 2.9793 no . 2_755 C9 H14B 3.2449 no . 6_655 C9 H16B 3.3109 no . 8_565 C9 H17B 3.5182 no . 8_565 C10 H9A 3.5071 no . 2_755 C10 H10B 3.2134 no . 2_755 C10 H14A 3.5028 no . 8_555 C10 H14B 3.1813 no . 6_655 C10 H15B 3.1319 no . 8_555 C11 H10B 3.2925 no . 2_755 C11 H13B 3.5366 no . 7_655 C11 H15A 3.3652 no . 7_655 C11 H15B 3.3244 no . 8_555 C12 H8B 3.1222 no . 6_645 C13 H3 3.2942 no . 7_655 C13 H8B 3.1411 no . 6_645 C14 H10A 3.1584 no . 6_645 C14 H10B 3.4419 no . 8_454 C14 H11A 3.5268 no . 7_655 C15 H10B 3.1811 no . 8_454 C15 H11B 3.4492 no . 8_454 C15 H15A 3.0377 no . 2_654 C16 H8A 3.5649 no . 8_464 C16 H9B 3.2703 no . 8_464 C16 H15A 3.5538 no . 2_654 C16 H16B 3.2364 no . 2_654 C17 H7B 3.5965 no . 7_665 C17 H9A 3.4903 no . 7_665 C17 H9B 3.4450 no . 8_464 C17 H16B 3.3013 no . 2_654 H1 Cu1 2.9174 no . . H1 Cl1 3.0662 no . . H1 Cl1 3.4363 no . 6_645 H1 C8 3.0587 no . 6_645 H1 H7A 3.4449 no . 6_645 H1 H8A 2.7727 no . 6_645 H1 H8B 2.4947 no . 6_645 H3 Cl2 2.7035 no . 7_665 H3 C13 3.2942 no . 7_655 H3 H7A 3.2176 no . 7_665 H3 H7B 3.5465 no . 7_665 H3 H13A 3.0467 no . 7_655 H3 H13B 2.8129 no . 7_655 H3 H14A 3.1241 no . 7_655 H4 Cl1 2.6943 no . 4_564 H4 C7 3.2457 no . 7_665 H4 H7A 2.9746 no . 7_665 H4 H7B 2.8223 no . 7_665 H4 H8A 3.0142 no . 7_665 H4 H13A 3.3824 no . 7_655 H4 H13B 3.5954 no . 7_655 H6 Cl1 3.1455 no . . H6 H13A 3.3961 no . 6_655 H7A Cu1 2.8815 no . . H7A Cl1 3.2138 no . . H7A C3 3.4582 no . 7_665 H7A C4 3.3378 no . 7_665 H7A H1 3.4449 no . 6_655 H7A H3 3.2176 no . 7_665 H7A H4 2.9746 no . 7_665 H7B Cl2 3.3329 no . 7_665 H7B C3 3.3669 no . 7_665 H7B C4 2.9692 no . 7_665 H7B C17 3.5965 no . 7_665 H7B H3 3.5465 no . 7_665 H7B H4 2.8223 no . 7_665 H7B H17A 3.3321 no . 7_665 H7B H17B 3.0138 no . 7_665 H8A Cl1 3.2125 no . 6_655 H8A C16 3.5649 no . 8_565 H8A H1 2.7727 no . 6_655 H8A H4 3.0142 no . 7_665 H8A H12 3.1931 no . 6_655 H8A H16A 3.3694 no . 8_565 H8A H16B 2.8432 no . 8_565 H8A H17A 2.8771 no . 7_665 H8A H17B 3.5139 no . 7_665 H8B Cl1 3.5322 no . . H8B N5 3.4791 no . 6_655 H8B C1 3.1560 no . 6_655 H8B C12 3.1222 no . 6_655 H8B C13 3.1411 no . 6_655 H8B H1 2.4947 no . 6_655 H8B H12 2.5036 no . 6_655 H8B H13A 2.5302 no . 6_655 H8B H14B 3.1497 no . 6_655 H9A C9 2.9793 no . 2_755 H9A C10 3.5071 no . 2_755 H9A C17 3.4903 no . 7_665 H9A H9A 2.2292 no . 2_755 H9A H9B 3.0212 no . 2_755 H9A H10B 3.0634 no . 2_755 H9A H16B 3.0718 no . 8_565 H9A H17A 3.2660 no . 7_665 H9A H17B 2.8878 no . 7_665 H9A H17B 3.3750 no . 8_565 H9B Cl2 3.2935 no . 8_565 H9B C16 3.2703 no . 8_565 H9B C17 3.4450 no . 8_565 H9B H9A 3.0212 no . 2_755 H9B H12 3.0956 no . 6_655 H9B H14B 2.6730 no . 6_655 H9B H16A 3.0244 no . 8_565 H9B H16B 2.9139 no . 8_565 H9B H17B 2.7576 no . 8_565 H10A C14 3.1584 no . 6_655 H10A H13A 3.1524 no . 6_655 H10A H14A 3.1248 no . 6_655 H10A H14A 3.2829 no . 8_555 H10A H14B 2.4753 no . 6_655 H10A H15B 2.8924 no . 8_555 H10B Cl2 3.5786 no . 8_565 H10B C10 3.2134 no . 2_755 H10B C11 3.2925 no . 2_755 H10B C14 3.4419 no . 8_555 H10B C15 3.1811 no . 8_555 H10B H9A 3.0634 no . 2_755 H10B H10B 2.5863 no . 2_755 H10B H11A 2.6607 no . 2_755 H10B H14A 2.8015 no . 8_555 H10B H14B 3.4709 no . 6_655 H10B H15A 3.5277 no . 7_655 H10B H15A 2.9432 no . 8_555 H10B H15B 2.7759 no . 8_555 H11A Cl2 3.1723 no . 7_665 H11A C14 3.5268 no . 7_655 H11A H10B 2.6607 no . 2_755 H11A H13B 3.2011 no . 7_655 H11A H14A 2.8618 no . 7_655 H11A H15A 3.0844 no . 7_655 H11B Cu1 3.2679 no . 6_645 H11B Cl1 3.0485 no . 6_645 H11B C15 3.4492 no . 8_555 H11B H13B 3.0244 no . 7_655 H11B H15A 2.8209 no . 7_655 H11B H15A 3.3527 no . 8_555 H11B H15B 2.6612 no . 8_555 H12 C8 3.1946 no . 6_645 H12 H8A 3.1931 no . 6_645 H12 H8B 2.5036 no . 6_645 H12 H9B 3.0956 no . 6_645 H12 H16A 3.1363 no . 3_665 H13A Cl1 3.4403 no . 6_645 H13A C3 3.4160 no . 7_655 H13A C4 3.5880 no . 7_655 H13A C8 3.4827 no . 6_645 H13A H3 3.0467 no . 7_655 H13A H4 3.3824 no . 7_655 H13A H6 3.3961 no . 6_645 H13A H8B 2.5302 no . 6_645 H13A H10A 3.1524 no . 6_645 H13B N2 3.5481 no . 7_655 H13B C3 2.9524 no . 7_655 H13B C4 3.3870 no . 7_655 H13B C11 3.5366 no . 7_655 H13B H3 2.8129 no . 7_655 H13B H4 3.5954 no . 7_655 H13B H11A 3.2011 no . 7_655 H13B H11B 3.0244 no . 7_655 H14A Cl2 2.9478 no . 1_545 H14A C10 3.5028 no . 8_454 H14A H3 3.1241 no . 7_655 H14A H10A 3.1248 no . 6_645 H14A H10A 3.2829 no . 8_454 H14A H10B 2.8015 no . 8_454 H14A H11A 2.8618 no . 7_655 H14B Cl2 3.2147 no . 3_665 H14B C9 3.2449 no . 6_645 H14B C10 3.1813 no . 6_645 H14B H8B 3.1497 no . 6_645 H14B H9B 2.6730 no . 6_645 H14B H10A 2.4753 no . 6_645 H14B H10B 3.4709 no . 6_645 H15A C11 3.3652 no . 7_655 H15A C15 3.0377 no . 2_654 H15A C16 3.5538 no . 2_654 H15A H10B 3.5277 no . 7_655 H15A H10B 2.9432 no . 8_454 H15A H11A 3.0844 no . 7_655 H15A H11B 2.8209 no . 7_655 H15A H11B 3.3527 no . 8_454 H15A H15A 2.3222 no . 2_654 H15A H15B 3.0360 no . 2_654 H15A H16B 3.0992 no . 2_654 H15B Cu1 2.7872 no . 3_665 H15B Cl2 3.3300 no . 3_665 H15B C10 3.1319 no . 8_454 H15B C11 3.3244 no . 8_454 H15B H10A 2.8924 no . 8_454 H15B H10B 2.7759 no . 8_454 H15B H11B 2.6612 no . 8_454 H15B H15A 3.0360 no . 2_654 H16A Cu1 3.4063 no . 3_665 H16A Cl2 3.5441 no . 3_665 H16A H8A 3.3694 no . 8_464 H16A H9B 3.0244 no . 8_464 H16A H12 3.1363 no . 3_665 H16A H16A 3.1902 no . 3_665 H16B C8 3.5178 no . 8_464 H16B C9 3.3109 no . 8_464 H16B C16 3.2364 no . 2_654 H16B C17 3.3013 no . 2_654 H16B H8A 2.8432 no . 8_464 H16B H9A 3.0718 no . 8_464 H16B H9B 2.9139 no . 8_464 H16B H15A 3.0992 no . 2_654 H16B H16B 2.6111 no . 2_654 H16B H17A 2.6755 no . 2_654 H16B H17B 3.5801 no . 2_654 H17A Cl1 3.4700 no . 4_564 H17A C8 3.5969 no . 7_665 H17A H7B 3.3321 no . 7_665 H17A H8A 2.8771 no . 7_665 H17A H9A 3.2660 no . 7_665 H17A H16B 2.6755 no . 2_654 H17B Cl2 2.8849 no . . H17B C9 3.5182 no . 8_464 H17B H7B 3.0138 no . 7_665 H17B H8A 3.5139 no . 7_665 H17B H9A 2.8878 no . 7_665 H17B H9A 3.3750 no . 8_464 H17B H9B 2.7576 no . 8_464 H17B H16B 3.5801 no . 2_654 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 940853'