# Electronic Supplementary Material (ESI) for CrystEngComm # 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_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H33 Cl2 Cu N2 O6' _chemical_formula_weight 700.06 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 26.750(9) _cell_length_b 14.879(4) _cell_length_c 18.279(6) _cell_angle_alpha 90.00 _cell_angle_beta 107.645(5) _cell_angle_gamma 90.00 _cell_volume 6933(4) _cell_formula_units_Z 8 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.341 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2896 _exptl_absorpt_coefficient_mu 0.829 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8518 _exptl_absorpt_correction_T_max 0.9217 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 31794 _diffrn_reflns_av_R_equivalents 0.0383 _diffrn_reflns_av_sigmaI/netI 0.0426 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 27.87 _reflns_number_total 8243 _reflns_number_gt 7181 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+15.3572P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00092(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 8243 _refine_ls_number_parameters 498 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0732 _refine_ls_R_factor_gt 0.0634 _refine_ls_wR_factor_ref 0.1512 _refine_ls_wR_factor_gt 0.1451 _refine_ls_goodness_of_fit_ref 1.150 _refine_ls_restrained_S_all 1.150 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 0.200854(17) 0.01701(3) 0.28914(2) 0.03414(14) Uani 1 1 d . . . Cl1 Cl 0.13254(5) -0.02482(6) 0.32886(6) 0.0607(3) Uani 1 1 d . . . Cl2 Cl 0.24697(4) -0.10869(6) 0.33302(5) 0.0441(2) Uani 1 1 d . . . N1 N 0.24429(10) 0.04843(16) 0.21690(13) 0.0264(5) Uani 1 1 d . . . N2 N 0.17774(10) 0.15026(17) 0.27684(15) 0.0324(6) Uani 1 1 d . A . O1 O 0.02538(9) -0.1128(2) 0.00055(17) 0.0573(7) Uani 1 1 d . . . O2 O 0.43394(12) 0.20064(17) 0.1041(2) 0.0669(9) Uani 1 1 d . . . O3 O 0.38829(13) 0.12097(19) 0.54776(17) 0.0701(9) Uani 1 1 d . . . O4 O 0.0578(2) 0.5070(4) 0.0896(3) 0.0534(14) Uani 0.50 1 d P . . C1 C 0.23716(12) -0.0220(2) 0.15599(17) 0.0283(6) Uani 1 1 d . . . H1A H 0.2549 -0.0778 0.1798 0.034 Uiso 1 1 calc R . . H1B H 0.2544 -0.0014 0.1180 0.034 Uiso 1 1 calc R . . C2 C 0.30111(12) 0.0542(2) 0.26382(17) 0.0317(6) Uani 1 1 d . . . H2A H 0.3136 -0.0070 0.2814 0.038 Uiso 1 1 calc R . . H2B H 0.3037 0.0908 0.3101 0.038 Uiso 1 1 calc R . . C3 C 0.22380(12) 0.13604(19) 0.18124(17) 0.0281(6) Uani 1 1 d . . . H3A H 0.1907 0.1267 0.1394 0.034 Uiso 1 1 calc R . . H3B H 0.2495 0.1642 0.1591 0.034 Uiso 1 1 calc R . . C4 C 0.21428(12) 0.1964(2) 0.24170(17) 0.0285(6) Uani 1 1 d . . . H4A H 0.2479 0.2095 0.2816 0.034 Uiso 1 1 calc R . . H4B H 0.1988 0.2539 0.2183 0.034 Uiso 1 1 calc R . . C5 C 0.18297(13) 0.1898(2) 0.35494(19) 0.0369(7) Uani 1 1 d . . . H5A H 0.1759 0.2552 0.3497 0.044 Uiso 1 1 calc R . . H5B H 0.1566 0.1620 0.3760 0.044 Uiso 1 1 calc R . . C6 C 0.12194(14) 0.1558(3) 0.2249(2) 0.0422(8) Uani 1 1 d . . . C7 C 0.18046(11) -0.04284(19) 0.11465(16) 0.0260(6) Uani 1 1 d . . . C8 C 0.15066(12) -0.0975(2) 0.14805(17) 0.0297(6) Uani 1 1 d . . . H8A H 0.1663 -0.1210 0.1981 0.036 Uiso 1 1 calc R . . C9 C 0.09920(13) -0.1180(2) 0.1097(2) 0.0380(7) Uani 1 1 d . . . H9A H 0.0793 -0.1534 0.1341 0.046 Uiso 1 1 calc R . . C10 C 0.07622(12) -0.0868(2) 0.0354(2) 0.0378(7) Uani 1 1 d . . . C11 C 0.10472(12) -0.0328(2) 0.00062(18) 0.0340(7) Uani 1 1 d . . . H11A H 0.0892 -0.0110 -0.0500 0.041 Uiso 1 1 calc R . . C12 C 0.15639(12) -0.0109(2) 0.04087(17) 0.0283(6) Uani 1 1 d . . . H12A H 0.1757 0.0268 0.0173 0.034 Uiso 1 1 calc R . . C13 C 0.00203(16) -0.0863(4) -0.0776(3) 0.0696(13) Uani 1 1 d . . . H13A H -0.0342 -0.1083 -0.0957 0.104 Uiso 1 1 calc R . . H13B H 0.0221 -0.1117 -0.1094 0.104 Uiso 1 1 calc R . . H13C H 0.0021 -0.0205 -0.0811 0.104 Uiso 1 1 calc R . . C14 C 0.33765(12) 0.0940(2) 0.22334(17) 0.0298(6) Uani 1 1 d . . . C15 C 0.35900(12) 0.0417(2) 0.17697(18) 0.0307(6) Uani 1 1 d . . . H15A H 0.3512 -0.0207 0.1716 0.037 Uiso 1 1 calc R . . C16 C 0.39115(13) 0.0786(2) 0.1389(2) 0.0356(7) Uani 1 1 d . . . H16A H 0.4054 0.0418 0.1076 0.043 Uiso 1 1 calc R . . C17 C 0.40280(15) 0.1699(2) 0.1461(2) 0.0476(9) Uani 1 1 d . . . C18 C 0.38277(16) 0.2230(2) 0.1928(3) 0.0549(11) Uani 1 1 d . . . H18A H 0.3912 0.2851 0.1991 0.066 Uiso 1 1 calc R . . C19 C 0.35032(14) 0.1845(2) 0.2300(2) 0.0434(8) Uani 1 1 d . . . H19A H 0.3362 0.2213 0.2614 0.052 Uiso 1 1 calc R . . C20 C 0.4459(3) 0.2945(3) 0.1085(5) 0.126(3) Uani 1 1 d . . . H20A H 0.4683 0.3080 0.0763 0.189 Uiso 1 1 calc R . . H20B H 0.4643 0.3107 0.1619 0.189 Uiso 1 1 calc R . . H20C H 0.4133 0.3291 0.0904 0.189 Uiso 1 1 calc R . . C21 C 0.23693(13) 0.1743(2) 0.40955(17) 0.0329(7) Uani 1 1 d . . . C22 C 0.27472(12) 0.2410(2) 0.42363(17) 0.0303(6) Uani 1 1 d . . . H22A H 0.2653 0.2986 0.4012 0.036 Uiso 1 1 calc R . . C23 C 0.32584(13) 0.2266(2) 0.46942(17) 0.0333(7) Uani 1 1 d . . . H23A H 0.3511 0.2734 0.4780 0.040 Uiso 1 1 calc R . . C24 C 0.33945(16) 0.1430(2) 0.50231(18) 0.0435(8) Uani 1 1 d . . . C25 C 0.30151(18) 0.0758(2) 0.48996(19) 0.0482(10) Uani 1 1 d . . . H25A H 0.3107 0.0184 0.5130 0.058 Uiso 1 1 calc R . . C26 C 0.25113(16) 0.0916(2) 0.44496(18) 0.0421(9) Uani 1 1 d . . . H26A H 0.2256 0.0455 0.4379 0.051 Uiso 1 1 calc R . . C27 C 0.42924(18) 0.1840(4) 0.5499(3) 0.0811(16) Uani 1 1 d . . . H27A H 0.4626 0.1612 0.5838 0.122 Uiso 1 1 calc R . . H27B H 0.4211 0.2418 0.5694 0.122 Uiso 1 1 calc R . . H27C H 0.4320 0.1921 0.4981 0.122 Uiso 1 1 calc R . . C28 C 0.1033(6) 0.2537(11) 0.1848(8) 0.031(3) Uani 0.50 1 d P A 1 C29 C 0.0820(3) 0.3157(5) 0.2256(4) 0.0311(14) Uani 0.50 1 d P A 1 C30 C 0.0661(5) 0.3980(10) 0.1950(7) 0.030(2) Uani 0.50 1 d P A 1 C31 C 0.0720(3) 0.4246(6) 0.1246(5) 0.0388(16) Uani 0.50 1 d P A 1 C32 C 0.0912(3) 0.3627(6) 0.0829(4) 0.047(2) Uani 0.50 1 d P A 1 C33 C 0.1079(5) 0.2770(9) 0.1123(5) 0.045(3) Uani 0.50 1 d P A 1 C28' C 0.0748(3) 0.2818(7) 0.2606(6) 0.055(2) Uani 0.50 1 d P A 2 C29' C 0.0518(3) 0.3652(7) 0.2393(7) 0.068(3) Uani 0.50 1 d P A 2 C32' C 0.1040(4) 0.2847(8) 0.1439(9) 0.045(3) Uani 0.50 1 d P A 2 C33' C 0.1007(7) 0.2420(13) 0.2107(8) 0.039(3) Uani 0.50 1 d P A 2 C31' C 0.0805(4) 0.3714(8) 0.1253(7) 0.059(3) Uani 0.50 1 d P A 2 C30' C 0.0553(6) 0.4134(13) 0.1753(12) 0.059(5) Uani 0.50 1 d P A 2 O4' O 0.0287(3) 0.4920(5) 0.1609(5) 0.090(3) Uani 0.50 1 d P A . C34 C 0.0333(2) 0.5604(5) 0.1168(5) 0.110(3) Uani 1 1 d . A . O1W O 0.2342(4) 0.8403(5) 0.4958(4) 0.075(2) Uani 0.50 1 d P . . O2W O 0.1917(4) 0.8037(8) 0.4796(4) 0.111(3) Uani 0.50 1 d P . . O3W O 0.2500 0.7500 0.5000 0.097(8) Uani 0.25 2 d SP . . O4W O 0.0000 1.001(2) 0.2500 0.106(9) Uani 0.25 2 d SP . . O5W O 0.0229(6) 0.9497(12) 0.2108(9) 0.090(5) Uani 0.25 1 d P . . H100 H 0.1202(15) 0.113(3) 0.183(2) 0.046(10) Uiso 1 1 d . . . H101 H 0.1020(16) 0.124(3) 0.253(2) 0.051(11) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0515(3) 0.0270(2) 0.0324(2) -0.00738(15) 0.02550(19) -0.01123(17) Cl1 0.0901(8) 0.0442(5) 0.0747(7) -0.0232(5) 0.0655(6) -0.0327(5) Cl2 0.0723(6) 0.0303(4) 0.0326(4) 0.0004(3) 0.0201(4) -0.0058(4) N1 0.0336(13) 0.0249(12) 0.0247(12) -0.0032(10) 0.0149(10) -0.0047(10) N2 0.0350(14) 0.0310(14) 0.0374(14) -0.0130(11) 0.0204(11) -0.0097(11) O1 0.0265(12) 0.074(2) 0.0691(19) -0.0033(15) 0.0112(12) -0.0083(12) O2 0.074(2) 0.0333(14) 0.123(3) -0.0015(15) 0.074(2) -0.0054(13) O3 0.081(2) 0.0459(17) 0.0547(17) 0.0119(14) -0.0225(15) 0.0092(15) O4 0.050(3) 0.053(3) 0.054(3) 0.022(3) 0.011(3) 0.020(3) C1 0.0331(15) 0.0281(15) 0.0263(14) -0.0080(12) 0.0132(12) -0.0036(12) C2 0.0388(16) 0.0313(16) 0.0247(14) -0.0045(12) 0.0091(12) -0.0026(13) C3 0.0329(15) 0.0267(15) 0.0275(14) -0.0010(12) 0.0132(12) -0.0033(12) C4 0.0310(15) 0.0244(15) 0.0331(15) -0.0041(12) 0.0142(12) -0.0047(12) C5 0.0426(18) 0.0360(18) 0.0415(18) -0.0152(14) 0.0269(15) -0.0100(14) C6 0.0368(18) 0.046(2) 0.049(2) -0.0225(17) 0.0205(16) -0.0154(15) C7 0.0309(14) 0.0236(14) 0.0273(14) -0.0054(11) 0.0146(12) -0.0022(11) C8 0.0347(16) 0.0277(15) 0.0294(15) -0.0031(12) 0.0136(12) -0.0035(12) C9 0.0372(17) 0.0405(19) 0.0422(18) -0.0028(15) 0.0210(15) -0.0069(14) C10 0.0251(15) 0.0426(19) 0.0476(19) -0.0075(15) 0.0140(14) -0.0010(13) C11 0.0311(15) 0.0379(18) 0.0324(16) -0.0013(13) 0.0089(13) 0.0048(13) C12 0.0305(15) 0.0299(16) 0.0282(15) -0.0032(12) 0.0143(12) -0.0007(12) C13 0.035(2) 0.091(4) 0.070(3) -0.001(3) -0.003(2) 0.003(2) C14 0.0283(14) 0.0273(15) 0.0332(15) -0.0057(12) 0.0086(12) -0.0026(12) C15 0.0321(15) 0.0235(15) 0.0354(16) -0.0048(12) 0.0089(13) -0.0009(12) C16 0.0359(16) 0.0292(16) 0.0453(18) -0.0072(14) 0.0176(14) -0.0012(13) C17 0.046(2) 0.0347(19) 0.076(3) -0.0047(18) 0.039(2) -0.0033(15) C18 0.058(2) 0.0256(18) 0.096(3) -0.0154(19) 0.046(2) -0.0130(16) C19 0.047(2) 0.0279(17) 0.064(2) -0.0155(16) 0.0302(18) -0.0060(14) C20 0.157(6) 0.041(3) 0.254(9) -0.003(4) 0.173(7) -0.016(3) C21 0.0471(18) 0.0303(16) 0.0296(15) -0.0077(12) 0.0238(14) -0.0072(14) C22 0.0404(17) 0.0236(15) 0.0297(15) -0.0020(12) 0.0148(13) -0.0040(12) C23 0.0456(18) 0.0298(16) 0.0248(14) -0.0001(12) 0.0111(13) -0.0045(13) C24 0.061(2) 0.0367(19) 0.0258(16) 0.0031(14) 0.0027(15) 0.0039(16) C25 0.088(3) 0.0276(18) 0.0267(16) 0.0061(13) 0.0141(18) -0.0049(18) C26 0.072(3) 0.0348(18) 0.0264(16) -0.0067(13) 0.0250(16) -0.0175(17) C27 0.055(3) 0.082(4) 0.076(3) 0.004(3) -0.026(2) 0.013(3) C28 0.023(4) 0.040(7) 0.031(8) -0.012(6) 0.008(5) -0.004(4) C29 0.024(3) 0.041(4) 0.027(3) -0.006(3) 0.005(3) -0.005(3) C30 0.022(5) 0.030(6) 0.034(5) 0.008(4) 0.004(4) 0.008(4) C31 0.031(4) 0.042(5) 0.038(4) 0.011(4) 0.002(3) -0.004(3) C32 0.049(4) 0.071(6) 0.024(3) 0.011(4) 0.014(3) 0.012(4) C33 0.045(5) 0.066(6) 0.022(5) 0.008(4) 0.010(4) -0.002(4) C28' 0.025(4) 0.062(6) 0.077(6) -0.023(5) 0.016(4) -0.001(4) C29' 0.042(5) 0.075(7) 0.085(7) -0.035(6) 0.016(5) 0.011(5) C32' 0.031(4) 0.045(6) 0.062(10) 0.011(7) 0.015(7) 0.002(3) C33' 0.026(4) 0.043(6) 0.051(9) -0.020(7) 0.016(6) -0.011(4) C31' 0.040(5) 0.042(5) 0.077(8) -0.003(6) -0.010(5) -0.003(4) C30' 0.034(7) 0.031(7) 0.089(13) 0.003(7) -0.012(7) 0.016(4) O4' 0.056(4) 0.077(5) 0.120(7) -0.034(5) 0.002(4) 0.015(4) C34 0.052(3) 0.101(5) 0.152(6) 0.068(5) -0.006(3) 0.007(3) O1W 0.129(7) 0.065(4) 0.045(3) 0.007(3) 0.044(4) 0.005(4) O2W 0.087(6) 0.192(10) 0.052(4) -0.026(5) 0.020(4) -0.019(7) O3W 0.19(3) 0.078(14) 0.046(10) 0.029(9) 0.065(13) 0.069(15) O4W 0.054(12) 0.20(3) 0.071(14) 0.000 0.034(11) 0.000 O5W 0.067(9) 0.116(12) 0.091(11) -0.023(10) 0.030(8) -0.002(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 N1 2.060(2) . ? Cu1 N2 2.069(3) . ? Cu1 Cl1 2.2491(11) . ? Cu1 Cl2 2.2502(11) . ? N1 C3 1.486(4) . ? N1 C1 1.498(4) . ? N1 C2 1.504(4) . ? N2 C4 1.490(4) . ? N2 C6 1.509(4) . ? N2 C5 1.511(4) . ? O1 C10 1.371(4) . ? O1 C13 1.430(5) . ? O2 C17 1.372(4) . ? O2 C20 1.430(5) . ? O3 C24 1.359(4) . ? O3 C27 1.434(6) . ? O4 C34 1.226(9) . ? O4 C31 1.382(10) . ? O4 O4' 1.723(11) . ? C1 C7 1.508(4) . ? C2 C14 1.514(4) . ? C3 C4 1.504(4) . ? C5 C21 1.503(5) . ? C6 C33' 1.39(2) . ? C6 C28 1.639(17) . ? C7 C12 1.390(4) . ? C7 C8 1.402(4) . ? C8 C9 1.376(4) . ? C9 C10 1.390(5) . ? C10 C11 1.387(5) . ? C11 C12 1.393(4) . ? C14 C19 1.384(4) . ? C14 C15 1.394(4) . ? C15 C16 1.375(4) . ? C16 C17 1.391(5) . ? C17 C18 1.385(5) . ? C18 C19 1.380(5) . ? C21 C22 1.384(4) . ? C21 C26 1.388(5) . ? C22 C23 1.387(4) . ? C23 C24 1.381(5) . ? C24 C25 1.394(5) . ? C25 C26 1.370(6) . ? C28 C29 1.410(17) . ? C28 C33 1.412(11) . ? C29 C30 1.360(15) . ? C30 C31 1.401(15) . ? C30 O4' 1.723(14) . ? C31 C32 1.389(13) . ? C31 O4' 1.804(13) . ? C32 C33 1.402(16) . ? C28' C29' 1.388(14) . ? C28' C33' 1.431(16) . ? C29' C30' 1.40(2) . ? C32' C33' 1.404(14) . ? C32' C31' 1.430(16) . ? C31' C30' 1.43(2) . ? C30' O4' 1.354(16) . ? O4' C34 1.327(10) . ? O1W O2W 1.214(10) . ? O1W O3W 1.403(7) . ? O2W O3W 1.691(10) . ? O3W O1W 1.403(7) 7_566 ? O3W O2W 1.691(10) 7_566 ? O4W O5W 1.32(2) 2 ? O4W O5W 1.32(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Cu1 N2 85.46(10) . . ? N1 Cu1 Cl1 160.26(8) . . ? N2 Cu1 Cl1 93.15(8) . . ? N1 Cu1 Cl2 93.58(8) . . ? N2 Cu1 Cl2 161.59(8) . . ? Cl1 Cu1 Cl2 93.80(4) . . ? C3 N1 C1 109.9(2) . . ? C3 N1 C2 112.0(2) . . ? C1 N1 C2 110.0(2) . . ? C3 N1 Cu1 106.00(17) . . ? C1 N1 Cu1 110.39(17) . . ? C2 N1 Cu1 108.45(17) . . ? C4 N2 C6 110.9(3) . . ? C4 N2 C5 110.1(2) . . ? C6 N2 C5 111.4(2) . . ? C4 N2 Cu1 105.95(18) . . ? C6 N2 Cu1 109.05(19) . . ? C5 N2 Cu1 109.4(2) . . ? C10 O1 C13 117.2(3) . . ? C17 O2 C20 117.2(3) . . ? C24 O3 C27 116.4(3) . . ? C34 O4 C31 119.6(7) . . ? C34 O4 O4' 50.1(4) . . ? C31 O4 O4' 70.1(5) . . ? N1 C1 C7 113.5(2) . . ? N1 C2 C14 115.7(2) . . ? N1 C3 C4 108.9(2) . . ? N2 C4 C3 108.7(2) . . ? C21 C5 N2 111.3(2) . . ? C33' C6 N2 115.8(8) . . ? C33' C6 C28 17.8(6) . . ? N2 C6 C28 116.0(6) . . ? C12 C7 C8 117.6(3) . . ? C12 C7 C1 121.0(3) . . ? C8 C7 C1 121.3(3) . . ? C9 C8 C7 121.3(3) . . ? C8 C9 C10 120.1(3) . . ? O1 C10 C11 123.8(3) . . ? O1 C10 C9 116.2(3) . . ? C11 C10 C9 119.9(3) . . ? C10 C11 C12 119.2(3) . . ? C7 C12 C11 121.8(3) . . ? C19 C14 C15 117.5(3) . . ? C19 C14 C2 120.9(3) . . ? C15 C14 C2 121.5(3) . . ? C16 C15 C14 121.3(3) . . ? C15 C16 C17 119.9(3) . . ? O2 C17 C18 124.7(3) . . ? O2 C17 C16 115.4(3) . . ? C18 C17 C16 119.9(3) . . ? C19 C18 C17 119.1(3) . . ? C18 C19 C14 122.3(3) . . ? C22 C21 C26 117.9(3) . . ? C22 C21 C5 120.9(3) . . ? C26 C21 C5 121.2(3) . . ? C21 C22 C23 122.1(3) . . ? C24 C23 C22 118.9(3) . . ? O3 C24 C23 124.1(3) . . ? O3 C24 C25 116.4(3) . . ? C23 C24 C25 119.5(3) . . ? C26 C25 C24 120.6(3) . . ? C25 C26 C21 120.9(3) . . ? C29 C28 C33 120.0(12) . . ? C29 C28 C6 117.6(9) . . ? C33 C28 C6 122.4(12) . . ? C30 C29 C28 119.9(10) . . ? C29 C30 C31 121.6(11) . . ? C29 C30 O4' 162.8(11) . . ? C31 C30 O4' 69.7(8) . . ? O4 C31 C32 115.5(7) . . ? O4 C31 C30 125.7(11) . . ? C32 C31 C30 118.7(9) . . ? O4 C31 O4' 63.8(6) . . ? C32 C31 O4' 162.9(7) . . ? C30 C31 O4' 63.6(8) . . ? C31 C32 C33 121.4(7) . . ? C32 C33 C28 118.3(11) . . ? C29' C28' C33' 116.8(12) . . ? C28' C29' C30' 123.8(11) . . ? C33' C32' C31' 118.4(15) . . ? C6 C33' C32' 116.6(12) . . ? C6 C33' C28' 120.8(11) . . ? C32' C33' C28' 122.5(17) . . ? C32' C31' C30' 120.0(13) . . ? O4' C30' C29' 116.2(17) . . ? O4' C30' C31' 125.0(17) . . ? C29' C30' C31' 118.3(13) . . ? C34 O4' C30' 129.9(13) . . ? C34 O4' C30 133.8(8) . . ? C30' O4' C30 9.6(12) . . ? C34 O4' O4 45.2(5) . . ? C30' O4' O4 85.9(11) . . ? C30 O4' O4 91.9(6) . . ? C34 O4' C31 90.8(7) . . ? C30' O4' C31 39.9(10) . . ? C30 O4' C31 46.7(5) . . ? O4 O4' C31 46.1(4) . . ? O4 C34 O4' 84.8(6) . . ? O2W O1W O3W 80.1(7) . . ? O1W O2W O3W 54.8(5) . . ? O1W O3W O1W 180.00(15) . 7_566 ? O1W O3W O2W 45.0(4) . . ? O1W O3W O2W 135.0(4) 7_566 . ? O1W O3W O2W 135.0(4) . 7_566 ? O1W O3W O2W 45.0(4) 7_566 7_566 ? O2W O3W O2W 179.999(3) . 7_566 ? O5W O4W O5W 109(3) 2 . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.87 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.445 _refine_diff_density_min -0.638 _refine_diff_density_rms 0.070 _database_code_depnum_ccdc_archive 'CCDC 882514'