# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'John Arron Stride' _publ_contact_author_email J.STRIDE@UNSW.EDU.AU _publ_section_title ; Three isolated structural motifs in one crystal: Penetration of two 1D chains through large cavities within 2D polymeric sheets ; loop_ _publ_author_name 'John Arron Stride' 'Mohan M Bhadbhade' 'Roland Bircher' 'Muhammad Arif Nadeem' # Attachment 'arif26_A1761.cif' data_arif26 _database_code_depnum_ccdc_archive 'CCDC 738786' #TrackingRef 'arif26_A1761.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C58 H49 Cu5 N8 O18' _chemical_formula_weight 1463.75 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' 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 P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.9264(5) _cell_length_b 18.2649(6) _cell_length_c 19.6173(6) _cell_angle_alpha 90.00 _cell_angle_beta 106.1030(10) _cell_angle_gamma 90.00 _cell_volume 5482.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9835 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 27.83 _exptl_crystal_description prisms _exptl_crystal_colour green _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.773 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2968 _exptl_absorpt_coefficient_mu 1.995 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7055 _exptl_absorpt_correction_T_max 0.7929 _exptl_absorpt_process_details '(SADABS; Sheldrick, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Bruker kappa APEXII CCD Area Detector' _diffrn_measurement_method '\f scans, and \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 42445 _diffrn_reflns_av_R_equivalents 0.0496 _diffrn_reflns_av_sigmaI/netI 0.0418 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 25.00 _reflns_number_total 9626 _reflns_number_gt 8315 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA) ; _computing_cell_refinement ; APEX2(Bruker, 2007, Bruker AXS Inc.,Madison, USA) ; _computing_data_reduction ; APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA) ; _computing_structure_solution 'SHELXS-97. Sheldrick, G. M. (2008)' _computing_structure_refinement 'SHELXL-97. Sheldrick, G. M. (2008)' _computing_molecular_graphics 'SHELXTL-Plus. Sheldrick, G. M. (2008)' _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^)+(0.1000P)^2^+0.0537P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9626 _refine_ls_number_parameters 846 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0375 _refine_ls_R_factor_gt 0.0304 _refine_ls_wR_factor_ref 0.1073 _refine_ls_wR_factor_gt 0.0985 _refine_ls_goodness_of_fit_ref 0.851 _refine_ls_restrained_S_all 0.851 _refine_ls_shift/su_max 0.056 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1A Cu 1.12757(2) 0.301301(19) 0.976130(17) 0.02476(11) Uani 1 1 d . . . Cu1B Cu -0.02696(2) 0.290198(17) 0.561047(17) 0.02195(10) Uani 1 1 d . . . Cu1C Cu 0.85822(2) 0.201224(16) 0.204334(16) 0.01919(10) Uani 1 1 d . . . Cu1D Cu 0.92912(2) -0.219669(18) -0.164687(16) 0.02193(10) Uani 1 1 d . . . Cu1E Cu 0.945977(18) -0.009559(15) 0.137503(15) 0.01275(10) Uani 1 1 d . . . N1A N 0.71717(14) 0.21637(11) 0.56195(11) 0.0210(5) Uani 1 1 d . . . N2A N 1.04145(15) 0.28649(12) 0.88725(12) 0.0216(5) Uani 1 1 d . . . C1A C 0.77120(19) 0.16343(15) 0.59753(15) 0.0313(7) Uani 1 1 d . . . H1A H 0.7644 0.1152 0.5785 0.038 Uiso 1 1 calc R . . C2A C 0.83491(19) 0.17540(15) 0.65910(15) 0.0300(7) Uani 1 1 d . . . H2A H 0.8710 0.1360 0.6815 0.036 Uiso 1 1 calc R . . C3A C 0.84756(16) 0.24488(13) 0.68943(13) 0.0180(5) Uani 1 1 d . . . C4A C 0.79332(18) 0.29981(13) 0.65125(14) 0.0213(6) Uani 1 1 d . . . H4A H 0.8002 0.3488 0.6682 0.026 Uiso 1 1 calc R . . C5A C 0.73041(18) 0.28394(14) 0.58972(14) 0.0212(6) Uani 1 1 d . . . H5A H 0.6944 0.3226 0.5655 0.025 Uiso 1 1 calc R . . C6A C 0.91419(16) 0.25950(13) 0.75761(13) 0.0173(5) Uani 1 1 d . . . C7A C 0.95082(18) 0.20329(14) 0.80435(14) 0.0224(6) Uani 1 1 d . . . H7A H 0.9325 0.1542 0.7930 0.027 Uiso 1 1 calc R . . C8A C 1.01324(18) 0.21827(14) 0.86688(14) 0.0222(6) Uani 1 1 d . . . H8A H 1.0377 0.1786 0.8972 0.027 Uiso 1 1 calc R . . C9A C 1.00514(19) 0.34053(15) 0.84269(15) 0.0316(7) Uani 1 1 d . . . H9A H 1.0231 0.3893 0.8561 0.038 Uiso 1 1 calc R . . C10A C 0.94393(19) 0.32991(15) 0.77922(15) 0.0284(6) Uani 1 1 d . . . H10A H 0.9215 0.3706 0.7496 0.034 Uiso 1 1 calc R . . N1B N 0.37378(14) 0.22988(11) 0.98273(11) 0.0183(5) Uani 1 1 d . . . N2B N 0.05883(14) 0.27539(12) 0.64939(11) 0.0199(5) Uani 1 1 d . . . C1B C 0.36219(18) 0.29544(13) 0.94967(15) 0.0222(6) Uani 1 1 d . . . H1B H 0.3985 0.3352 0.9710 0.027 Uiso 1 1 calc R . . C2B C 0.29976(18) 0.30683(14) 0.88623(14) 0.0220(6) Uani 1 1 d . . . H2B H 0.2936 0.3539 0.8648 0.026 Uiso 1 1 calc R . . C3B C 0.24543(15) 0.24942(13) 0.85322(13) 0.0163(5) Uani 1 1 d . . . C4B C 0.25578(16) 0.18285(14) 0.88965(13) 0.0190(5) Uani 1 1 d . . . H4B H 0.2188 0.1427 0.8707 0.023 Uiso 1 1 calc R . . C5B C 0.31962(17) 0.17553(13) 0.95297(14) 0.0202(5) Uani 1 1 d . . . H5B H 0.3255 0.1297 0.9767 0.024 Uiso 1 1 calc R . . C6B C 0.18139(16) 0.25810(13) 0.78288(13) 0.0161(5) Uani 1 1 d . . . C7B C 0.16120(19) 0.32647(15) 0.75115(14) 0.0281(7) Uani 1 1 d . . . H7B H 0.1890 0.3690 0.7749 0.034 Uiso 1 1 calc R . . C8B C 0.10171(19) 0.33299(15) 0.68607(15) 0.0281(6) Uani 1 1 d . . . H8B H 0.0900 0.3804 0.6657 0.034 Uiso 1 1 calc R . . C9B C 0.07858(18) 0.20896(13) 0.67941(14) 0.0213(6) Uani 1 1 d . . . H9B H 0.0501 0.1673 0.6544 0.026 Uiso 1 1 calc R . . C10B C 0.13746(17) 0.19857(13) 0.74404(14) 0.0208(6) Uani 1 1 d . . . H10B H 0.1487 0.1505 0.7628 0.025 Uiso 1 1 calc R . . N1C N 0.77363(13) 0.22404(11) 0.11689(11) 0.0178(5) Uani 1 1 d . . . N2C N 0.44656(14) 0.28677(11) -0.20787(11) 0.0181(5) Uani 1 1 d . . . C1C C 0.74393(16) 0.17093(13) 0.06852(12) 0.0162(5) Uani 1 1 d . . . H1C H 0.7675 0.1230 0.0781 0.019 Uiso 1 1 calc R . . C2C C 0.68103(16) 0.18331(13) 0.00602(13) 0.0177(5) Uani 1 1 d . . . H2C H 0.6620 0.1440 -0.0263 0.021 Uiso 1 1 calc R . . C3C C 0.64434(15) 0.25265(13) -0.01111(13) 0.0152(5) Uani 1 1 d . . . C4C C 0.67583(17) 0.30772(14) 0.03920(13) 0.0197(6) Uani 1 1 d . . . H4C H 0.6536 0.3562 0.0307 0.024 Uiso 1 1 calc R . . C5C C 0.73891(18) 0.29141(13) 0.10086(14) 0.0209(6) Uani 1 1 d . . . H5C H 0.7592 0.3297 0.1341 0.025 Uiso 1 1 calc R . . C6C C 0.57596(16) 0.26547(13) -0.07829(13) 0.0159(5) Uani 1 1 d . . . C7C C 0.52341(17) 0.20818(13) -0.11398(14) 0.0189(6) Uani 1 1 d . . . H7C H 0.5312 0.1602 -0.0944 0.023 Uiso 1 1 calc R . . C8C C 0.46118(17) 0.22031(14) -0.17640(14) 0.0208(6) Uani 1 1 d . . . H8C H 0.4264 0.1802 -0.1989 0.025 Uiso 1 1 calc R . . C9C C 0.49612(17) 0.34268(13) -0.17343(13) 0.0207(6) Uani 1 1 d . . . H9C H 0.4868 0.3901 -0.1941 0.025 Uiso 1 1 calc R . . C10C C 0.55924(16) 0.33438(13) -0.11007(13) 0.0197(5) Uani 1 1 d . . . H10C H 0.5917 0.3757 -0.0877 0.024 Uiso 1 1 calc R . . N1D N 1.01490(13) -0.22852(11) -0.07703(11) 0.0183(5) Uani 1 1 d . . . N2D N 1.34605(14) -0.26414(11) 0.24717(11) 0.0190(5) Uani 1 1 d . . . C1D C 1.03941(16) -0.17089(13) -0.03336(13) 0.0188(5) Uani 1 1 d . . . H1D H 1.0115 -0.1251 -0.0471 0.023 Uiso 1 1 calc R . . C2D C 1.10295(16) -0.17528(13) 0.03016(13) 0.0182(5) Uani 1 1 d . . . H2D H 1.1176 -0.1333 0.0596 0.022 Uiso 1 1 calc R . . C3D C 1.14579(16) -0.24093(13) 0.05138(13) 0.0157(5) Uani 1 1 d . . . C4D C 1.12024(18) -0.30103(13) 0.00556(14) 0.0200(6) Uani 1 1 d . . . H4D H 1.1473 -0.3473 0.0181 0.024 Uiso 1 1 calc R . . C5D C 1.05683(18) -0.29291(13) -0.05659(15) 0.0233(6) Uani 1 1 d . . . H5D H 1.0412 -0.3341 -0.0871 0.028 Uiso 1 1 calc R . . C6D C 1.21444(16) -0.24840(13) 0.11851(13) 0.0158(5) Uani 1 1 d . . . C7D C 1.25863(17) -0.18795(14) 0.15567(14) 0.0244(6) Uani 1 1 d . . . H7D H 1.2446 -0.1399 0.1375 0.029 Uiso 1 1 calc R . . C8D C 1.32214(19) -0.19824(14) 0.21828(15) 0.0252(6) Uani 1 1 d . . . H8D H 1.3508 -0.1563 0.2426 0.030 Uiso 1 1 calc R . . C9D C 1.30340(18) -0.32229(14) 0.21121(14) 0.0250(6) Uani 1 1 d . . . H9D H 1.3188 -0.3698 0.2302 0.030 Uiso 1 1 calc R . . C10D C 1.23971(18) -0.31612(14) 0.14942(14) 0.0223(6) Uani 1 1 d . . . H10D H 1.2117 -0.3591 0.1267 0.027 Uiso 1 1 calc R . . O1E O 0.90171(13) 0.03869(11) 0.41997(10) 0.0297(5) Uani 1 1 d . . . O2E O 0.94220(12) -0.02355(10) 0.33718(9) 0.0228(4) Uani 1 1 d . . . O3E O 0.85106(11) 0.08032(9) 0.20942(9) 0.0185(4) Uani 1 1 d . . . O4E O 0.84490(10) -0.03412(9) 0.17066(8) 0.0145(4) Uani 1 1 d . . . O5E O 0.66014(12) 0.02849(10) 0.10011(9) 0.0226(4) Uani 1 1 d . . . O6E O 0.57165(11) -0.06330(10) 0.10996(10) 0.0257(4) Uani 1 1 d . . . C1E C 0.78986(17) -0.00422(12) 0.32248(13) 0.0166(5) Uani 1 1 d . . . C2E C 0.75895(16) -0.00385(12) 0.24773(13) 0.0138(5) Uani 1 1 d . . . C3E C 0.67202(16) -0.02023(12) 0.21468(13) 0.0163(5) Uani 1 1 d . . . C4E C 0.61532(17) -0.03548(13) 0.25648(14) 0.0210(6) Uani 1 1 d . . . H4E H 0.5562 -0.0480 0.2341 0.025 Uiso 1 1 calc R . . C5E C 0.64415(18) -0.03247(14) 0.32940(14) 0.0237(6) Uani 1 1 d . . . H5E H 0.6046 -0.0411 0.3570 0.028 Uiso 1 1 calc R . . C6E C 0.73125(18) -0.01678(13) 0.36249(15) 0.0226(6) Uani 1 1 d . . . H6E H 0.7511 -0.0146 0.4128 0.027 Uiso 1 1 calc R . . C7E C 0.88503(17) 0.00532(13) 0.36289(13) 0.0192(6) Uani 1 1 d . . . C8E C 0.82227(15) 0.01666(12) 0.20558(12) 0.0137(5) Uani 1 1 d . . . C9E C 0.63217(16) -0.01862(13) 0.13445(13) 0.0174(5) Uani 1 1 d . . . O1F O 0.67712(12) -0.01714(11) -0.31698(10) 0.0271(4) Uani 1 1 d . . . O2F O 0.81589(12) 0.01235(10) -0.27165(9) 0.0240(4) Uani 1 1 d . . . O3F O 0.90490(11) -0.09453(9) -0.15911(9) 0.0188(4) Uani 1 1 d . . . O4F O 0.94553(11) 0.01450(9) -0.11047(9) 0.0170(4) Uani 1 1 d . . . O5F O 0.88427(11) -0.09315(9) 0.01470(9) 0.0215(4) Uani 1 1 d . . . O6F O 0.87220(11) 0.02247(9) 0.04736(9) 0.0155(4) Uani 1 1 d . . . C1F C 0.72901(16) -0.00597(12) -0.19179(13) 0.0138(5) Uani 1 1 d . . . C2F C 0.79821(15) -0.01816(11) -0.13079(13) 0.0122(5) Uani 1 1 d . . . C3F C 0.78212(15) -0.01534(12) -0.06393(12) 0.0124(5) Uani 1 1 d . . . C4F C 0.69783(16) -0.00113(12) -0.05876(13) 0.0163(5) Uani 1 1 d . . . H4F H 0.6876 0.0020 -0.0134 0.020 Uiso 1 1 calc R . . C5F C 0.62913(16) 0.00842(13) -0.11931(14) 0.0177(5) Uani 1 1 d . . . H5F H 0.5716 0.0164 -0.1157 0.021 Uiso 1 1 calc R . . C6F C 0.64520(16) 0.00615(12) -0.18517(13) 0.0161(5) Uani 1 1 d . . . H6F H 0.5981 0.0130 -0.2267 0.019 Uiso 1 1 calc R . . C7F C 0.74264(16) -0.00306(12) -0.26573(13) 0.0159(5) Uani 1 1 d . . . C8F C 0.88945(15) -0.03540(13) -0.13485(12) 0.0131(5) Uani 1 1 d . . . C9F C 0.85284(15) -0.03114(13) 0.00369(12) 0.0136(5) Uani 1 1 d . . . O1WA O 1.10053(17) 0.43051(12) 0.98561(12) 0.0323(5) Uani 1 1 d . . . O1W O 0.73008(15) 0.97793(11) 0.55705(12) 0.0293(5) Uani 1 1 d . . . O2W O 0.47661(14) 0.96878(13) 0.40495(12) 0.0389(5) Uani 1 1 d . . . O3W O 0.10545(16) 0.98058(15) 0.44241(14) 0.0438(6) Uani 1 1 d . . . O1WE O 1.01509(13) -0.03421(11) 0.23330(10) 0.0212(4) Uani 1 1 d . . . O1WB O 0.00251(14) 0.40095(11) 0.52785(10) 0.0271(4) Uani 1 1 d . . . H1W1 H 0.798(3) 0.9861(19) 0.575(2) 0.063(12) Uiso 1 1 d . . . H2W1 H 0.721(3) 0.985(2) 0.592(2) 0.060(14) Uiso 1 1 d . . . H1W3 H 0.097(3) 0.972(2) 0.482(3) 0.068(14) Uiso 1 1 d . . . H2W3 H 0.060(3) 0.976(3) 0.414(3) 0.090(18) Uiso 1 1 d . . . H1WA H 1.141(2) 0.4514(16) 0.9945(16) 0.015(9) Uiso 1 1 d . . . H2WA H 1.067(2) 0.459(2) 0.963(2) 0.046(12) Uiso 1 1 d . . . H1WB H -0.031(3) 0.422(2) 0.485(2) 0.086(15) Uiso 1 1 d . . . H2WB H 0.0467(19) 0.4228(15) 0.5442(15) 0.019(8) Uiso 1 1 d . . . H1WE H 1.070(2) -0.0247(18) 0.2503(18) 0.042(10) Uiso 1 1 d . . . H2WE H 0.990(3) -0.030(2) 0.262(2) 0.063(14) Uiso 1 1 d . . . H1W2 H 0.437(4) 0.947(4) 0.368(4) 0.17(3) 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 Cu1A 0.0193(2) 0.0361(2) 0.01338(19) 0.00061(13) -0.00459(14) 0.00043(14) Cu1B 0.01953(19) 0.0274(2) 0.01318(18) -0.00101(12) -0.00507(14) 0.00160(13) Cu1C 0.01834(19) 0.02058(18) 0.01267(18) 0.00057(12) -0.00567(13) -0.00104(12) Cu1D 0.02031(19) 0.02512(19) 0.01332(18) -0.00117(12) -0.00706(14) 0.00016(13) Cu1E 0.01169(17) 0.01487(17) 0.01062(17) -0.00113(11) 0.00129(12) -0.00087(11) N1A 0.0200(12) 0.0208(11) 0.0170(12) 0.0005(9) -0.0034(9) 0.0013(9) N2A 0.0196(12) 0.0288(12) 0.0135(11) -0.0010(9) -0.0001(9) 0.0034(9) C1A 0.0371(17) 0.0163(14) 0.0281(16) -0.0027(11) -0.0114(13) 0.0019(12) C2A 0.0351(17) 0.0168(13) 0.0274(15) 0.0000(11) -0.0093(13) 0.0059(12) C3A 0.0199(13) 0.0160(13) 0.0166(13) 0.0021(10) 0.0025(10) 0.0010(10) C4A 0.0230(15) 0.0158(13) 0.0194(14) 0.0005(10) -0.0039(11) 0.0051(10) C5A 0.0229(14) 0.0199(13) 0.0180(14) 0.0019(10) 0.0007(11) 0.0057(11) C6A 0.0169(13) 0.0189(13) 0.0146(13) 0.0002(10) 0.0019(10) 0.0039(10) C7A 0.0276(15) 0.0203(14) 0.0152(14) -0.0013(10) -0.0011(12) 0.0041(10) C8A 0.0268(15) 0.0245(14) 0.0133(13) 0.0006(10) 0.0021(11) 0.0083(11) C9A 0.0362(17) 0.0205(14) 0.0279(16) -0.0001(12) -0.0079(13) -0.0037(12) C10A 0.0321(16) 0.0202(14) 0.0225(15) 0.0013(11) -0.0097(12) 0.0001(12) N1B 0.0188(11) 0.0196(11) 0.0139(11) -0.0008(9) 0.0003(9) 0.0023(9) N2B 0.0188(11) 0.0223(11) 0.0150(11) 0.0012(9) -0.0013(9) -0.0017(9) C1B 0.0227(15) 0.0168(13) 0.0232(15) -0.0006(10) -0.0002(12) -0.0010(10) C2B 0.0229(15) 0.0160(13) 0.0219(14) -0.0011(10) -0.0026(12) -0.0026(10) C3B 0.0163(13) 0.0163(13) 0.0151(12) -0.0026(10) 0.0022(10) -0.0016(10) C4B 0.0192(13) 0.0193(13) 0.0154(13) 0.0002(10) -0.0001(10) -0.0030(10) C5B 0.0216(14) 0.0156(12) 0.0208(14) 0.0033(10) 0.0016(11) -0.0010(10) C6B 0.0135(12) 0.0187(13) 0.0157(13) 0.0009(10) 0.0036(10) -0.0014(10) C7B 0.0388(17) 0.0168(13) 0.0195(14) 0.0045(11) -0.0070(12) -0.0063(12) C8B 0.0346(16) 0.0187(14) 0.0229(15) 0.0064(11) -0.0056(12) -0.0033(12) C9B 0.0237(15) 0.0172(13) 0.0192(14) -0.0008(10) -0.0002(11) -0.0033(10) C10B 0.0211(14) 0.0181(13) 0.0191(14) 0.0017(10) -0.0013(11) -0.0011(10) N1C 0.0173(12) 0.0177(11) 0.0149(11) 0.0023(8) -0.0015(9) -0.0039(9) N2C 0.0160(11) 0.0182(11) 0.0157(11) -0.0022(8) -0.0031(9) 0.0012(8) C1C 0.0178(13) 0.0153(12) 0.0132(12) 0.0010(9) 0.0006(10) 0.0000(10) C2C 0.0196(13) 0.0140(12) 0.0161(13) -0.0008(10) -0.0009(10) -0.0011(10) C3C 0.0141(12) 0.0162(12) 0.0145(12) -0.0009(10) 0.0028(10) -0.0023(10) C4C 0.0224(14) 0.0168(12) 0.0153(13) 0.0005(10) -0.0025(11) -0.0020(10) C5C 0.0224(15) 0.0163(13) 0.0196(14) -0.0039(10) -0.0015(11) -0.0031(10) C6C 0.0162(13) 0.0147(12) 0.0153(12) 0.0005(10) 0.0018(10) 0.0014(10) C7C 0.0180(14) 0.0163(13) 0.0176(14) 0.0016(10) -0.0032(11) -0.0009(10) C8C 0.0229(14) 0.0173(13) 0.0188(14) -0.0015(10) 0.0000(11) -0.0036(11) C9C 0.0228(14) 0.0149(12) 0.0191(13) 0.0022(10) -0.0030(11) 0.0014(10) C10C 0.0211(14) 0.0162(13) 0.0181(13) -0.0028(10) -0.0008(10) -0.0027(10) N1D 0.0174(11) 0.0179(11) 0.0153(11) -0.0007(9) -0.0027(9) -0.0003(9) N2D 0.0184(11) 0.0200(11) 0.0145(11) 0.0008(9) -0.0023(9) -0.0014(9) C1D 0.0167(13) 0.0162(13) 0.0204(13) 0.0023(10) 0.0000(10) 0.0006(10) C2D 0.0194(13) 0.0144(12) 0.0171(13) -0.0005(10) -0.0012(10) -0.0010(10) C3D 0.0161(13) 0.0153(12) 0.0150(12) 0.0033(10) 0.0032(10) -0.0010(10) C4D 0.0254(15) 0.0171(13) 0.0135(13) 0.0003(10) -0.0012(11) -0.0008(10) C5D 0.0270(15) 0.0180(14) 0.0196(14) -0.0026(10) -0.0024(12) 0.0006(10) C6D 0.0150(12) 0.0162(12) 0.0145(12) -0.0007(10) 0.0013(10) -0.0005(10) C7D 0.0268(16) 0.0148(13) 0.0242(15) 0.0015(10) -0.0055(12) -0.0021(11) C8D 0.0270(15) 0.0203(14) 0.0198(14) -0.0008(10) -0.0076(12) -0.0034(11) C9D 0.0301(16) 0.0186(13) 0.0199(14) 0.0045(11) -0.0038(12) -0.0013(11) C10D 0.0262(14) 0.0160(13) 0.0178(13) 0.0000(10) -0.0052(11) -0.0022(11) O1E 0.0307(11) 0.0374(11) 0.0169(10) -0.0082(8) 0.0000(8) 0.0018(9) O2E 0.0223(10) 0.0300(10) 0.0157(9) -0.0004(7) 0.0046(8) 0.0034(8) O3E 0.0193(9) 0.0147(9) 0.0177(9) 0.0006(7) -0.0011(7) -0.0037(7) O4E 0.0139(9) 0.0157(8) 0.0137(9) -0.0023(7) 0.0034(7) -0.0020(7) O5E 0.0232(10) 0.0257(10) 0.0163(9) 0.0028(7) 0.0013(8) -0.0058(8) O6E 0.0203(10) 0.0274(10) 0.0253(10) -0.0034(8) -0.0008(8) -0.0084(8) C1E 0.0209(14) 0.0115(12) 0.0172(13) -0.0011(9) 0.0052(11) 0.0028(10) C2E 0.0162(13) 0.0098(11) 0.0143(12) 0.0008(9) 0.0023(10) 0.0029(9) C3E 0.0182(13) 0.0099(11) 0.0203(13) -0.0015(9) 0.0045(11) 0.0013(9) C4E 0.0179(13) 0.0162(13) 0.0308(15) -0.0015(11) 0.0100(11) -0.0005(10) C5E 0.0285(15) 0.0230(14) 0.0232(15) 0.0011(11) 0.0134(12) -0.0009(11) C6E 0.0301(16) 0.0194(13) 0.0193(14) -0.0003(10) 0.0085(12) 0.0032(11) C7E 0.0264(15) 0.0162(12) 0.0135(13) 0.0039(10) 0.0031(11) 0.0004(10) C8E 0.0106(12) 0.0169(13) 0.0096(12) 0.0031(9) -0.0037(9) 0.0015(9) C9E 0.0130(13) 0.0184(13) 0.0203(14) -0.0023(10) 0.0037(11) 0.0051(10) O1F 0.0194(10) 0.0426(12) 0.0148(10) -0.0038(8) -0.0025(8) -0.0006(8) O2F 0.0176(10) 0.0381(11) 0.0144(9) 0.0078(8) 0.0016(8) -0.0029(8) O3F 0.0203(9) 0.0175(9) 0.0152(9) -0.0023(7) -0.0008(7) 0.0056(7) O4F 0.0123(9) 0.0227(9) 0.0157(9) -0.0066(7) 0.0032(7) -0.0052(7) O5F 0.0241(10) 0.0147(9) 0.0194(9) 0.0001(7) -0.0045(8) 0.0024(7) O6F 0.0167(9) 0.0165(9) 0.0111(8) -0.0025(7) 0.0001(7) -0.0018(7) C1F 0.0164(13) 0.0102(11) 0.0126(12) -0.0008(9) 0.0000(10) -0.0013(9) C2F 0.0144(12) 0.0061(11) 0.0143(12) -0.0005(9) 0.0010(10) -0.0021(9) C3F 0.0123(12) 0.0101(11) 0.0128(12) -0.0016(9) 0.0001(10) -0.0031(9) C4F 0.0169(13) 0.0158(12) 0.0154(13) -0.0012(10) 0.0029(10) -0.0005(10) C5F 0.0120(12) 0.0186(13) 0.0222(14) -0.0020(10) 0.0041(10) 0.0011(10) C6F 0.0142(13) 0.0144(12) 0.0161(13) 0.0012(10) -0.0019(10) -0.0005(9) C7F 0.0191(14) 0.0119(11) 0.0137(13) 0.0035(9) -0.0002(11) 0.0034(9) C8F 0.0164(13) 0.0161(12) 0.0040(11) 0.0036(9) -0.0020(9) 0.0001(10) C9F 0.0125(12) 0.0183(13) 0.0110(12) 0.0032(10) 0.0048(10) -0.0027(10) O1WA 0.0311(13) 0.0296(12) 0.0301(12) -0.0050(10) -0.0017(10) 0.0008(11) O1W 0.0358(13) 0.0286(11) 0.0226(12) -0.0002(9) 0.0067(10) 0.0008(9) O2W 0.0243(12) 0.0545(14) 0.0351(13) 0.0004(11) 0.0039(10) 0.0049(10) O3W 0.0258(13) 0.0779(19) 0.0256(13) 0.0100(12) 0.0037(11) 0.0075(12) O1WE 0.0146(10) 0.0319(11) 0.0148(10) 0.0020(8) 0.0002(8) 0.0019(8) O1WB 0.0269(11) 0.0266(11) 0.0203(11) 0.0039(8) -0.0058(9) -0.0062(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 Cu1A N1A 1.908(2) 4_666 ? Cu1A N2A 1.915(2) . ? Cu1A O1WA 2.415(2) . ? Cu1B N2B 1.905(2) . ? Cu1B N1B 1.910(2) 4_565 ? Cu1B O1WB 2.215(2) . ? Cu1C N1C 1.910(2) . ? Cu1C N2C 1.910(2) 4_666 ? Cu1C O3E 2.2149(16) . ? Cu1D N1D 1.883(2) . ? Cu1D N2D 1.886(2) 4 ? Cu1D O3F 2.3257(16) . ? Cu1E O6F 1.9228(16) . ? Cu1E O4F 1.9451(17) 3_755 ? Cu1E O4E 1.9485(16) . ? Cu1E O1WE 1.9490(19) . ? N1A C5A 1.342(3) . ? N1A C1A 1.353(3) . ? N1A Cu1A 1.908(2) 4_565 ? N2A C9A 1.339(3) . ? N2A C8A 1.347(3) . ? C1A C2A 1.362(4) . ? C2A C3A 1.392(4) . ? C3A C4A 1.398(3) . ? C3A C6A 1.483(3) . ? C4A C5A 1.369(4) . ? C6A C7A 1.392(3) . ? C6A C10A 1.395(4) . ? C7A C8A 1.375(4) . ? C9A C10A 1.366(4) . ? N1B C5B 1.338(3) . ? N1B C1B 1.350(3) . ? N1B Cu1B 1.910(2) 4_666 ? N2B C9B 1.347(3) . ? N2B C8B 1.348(3) . ? C1B C2B 1.376(4) . ? C2B C3B 1.399(3) . ? C3B C4B 1.397(3) . ? C3B C6B 1.479(3) . ? C4B C5B 1.376(3) . ? C6B C7B 1.393(4) . ? C6B C10B 1.399(3) . ? C7B C8B 1.368(4) . ? C9B C10B 1.365(4) . ? N1C C1C 1.348(3) . ? N1C C5C 1.350(3) . ? N2C C9C 1.352(3) . ? N2C C8C 1.352(3) . ? N2C Cu1C 1.910(2) 4_565 ? C1C C2C 1.370(3) . ? C2C C3C 1.396(3) . ? C3C C4C 1.401(3) . ? C3C C6C 1.477(3) . ? C4C C5C 1.374(4) . ? C6C C10C 1.397(3) . ? C6C C7C 1.400(3) . ? C7C C8C 1.363(4) . ? C9C C10C 1.373(3) . ? N1D C1D 1.345(3) . ? N1D C5D 1.357(3) . ? N2D C8D 1.340(3) . ? N2D C9D 1.350(3) . ? N2D Cu1D 1.886(2) 4_656 ? C1D C2D 1.372(3) . ? C2D C3D 1.385(3) . ? C3D C4D 1.406(3) . ? C3D C6D 1.466(3) . ? C4D C5D 1.359(4) . ? C6D C10D 1.387(3) . ? C6D C7D 1.400(3) . ? C7D C8D 1.370(4) . ? C9D C10D 1.352(4) . ? O1E C7E 1.237(3) . ? O2E C7E 1.271(3) . ? O3E C8E 1.245(3) . ? O4E C8E 1.263(3) . ? O5E C9E 1.249(3) . ? O6E C9E 1.253(3) . ? C1E C6E 1.395(4) . ? C1E C2E 1.412(3) . ? C1E C7E 1.513(4) . ? C2E C3E 1.389(4) . ? C2E C8E 1.518(3) . ? C3E C4E 1.406(4) . ? C3E C9E 1.525(4) . ? C4E C5E 1.377(4) . ? C5E C6E 1.389(4) . ? O1F C7F 1.259(3) . ? O2F C7F 1.236(3) . ? O3F C8F 1.232(3) . ? O4F C8F 1.273(3) . ? O4F Cu1E 1.9451(17) 3_755 ? O5F C9F 1.233(3) . ? O6F C9F 1.281(3) . ? C1F C6F 1.394(4) . ? C1F C2F 1.402(3) . ? C1F C7F 1.526(3) . ? C2F C3F 1.405(3) . ? C2F C8F 1.510(3) . ? C3F C4F 1.398(3) . ? C3F C9F 1.511(3) . ? C4F C5F 1.385(3) . ? C5F C6F 1.386(4) . ? 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 N1A Cu1A N2A 161.93(9) 4_666 . ? N1A Cu1A O1WA 101.71(9) 4_666 . ? N2A Cu1A O1WA 96.32(9) . . ? N2B Cu1B N1B 158.34(9) . 4_565 ? N2B Cu1B O1WB 103.89(8) . . ? N1B Cu1B O1WB 97.73(8) 4_565 . ? N1C Cu1C N2C 160.75(9) . 4_666 ? N1C Cu1C O3E 103.04(8) . . ? N2C Cu1C O3E 96.21(7) 4_666 . ? N1D Cu1D N2D 165.99(9) . 4 ? N1D Cu1D O3F 97.42(7) . . ? N2D Cu1D O3F 96.54(7) 4 . ? O6F Cu1E O4F 97.23(7) . 3_755 ? O6F Cu1E O4E 91.51(7) . . ? O4F Cu1E O4E 163.54(7) 3_755 . ? O6F Cu1E O1WE 174.09(8) . . ? O4F Cu1E O1WE 86.87(8) 3_755 . ? O4E Cu1E O1WE 85.58(8) . . ? C5A N1A C1A 116.2(2) . . ? C5A N1A Cu1A 120.57(17) . 4_565 ? C1A N1A Cu1A 123.18(18) . 4_565 ? C9A N2A C8A 116.1(2) . . ? C9A N2A Cu1A 124.12(19) . . ? C8A N2A Cu1A 119.76(18) . . ? N1A C1A C2A 123.6(2) . . ? C1A C2A C3A 120.6(2) . . ? C2A C3A C4A 115.5(2) . . ? C2A C3A C6A 122.1(2) . . ? C4A C3A C6A 122.4(2) . . ? C5A C4A C3A 120.9(2) . . ? N1A C5A C4A 123.2(2) . . ? C7A C6A C10A 115.8(2) . . ? C7A C6A C3A 121.7(2) . . ? C10A C6A C3A 122.5(2) . . ? C8A C7A C6A 120.5(2) . . ? N2A C8A C7A 123.2(2) . . ? N2A C9A C10A 124.1(3) . . ? C9A C10A C6A 120.3(2) . . ? C5B N1B C1B 117.6(2) . . ? C5B N1B Cu1B 119.87(17) . 4_666 ? C1B N1B Cu1B 121.96(18) . 4_666 ? C9B N2B C8B 116.6(2) . . ? C9B N2B Cu1B 123.16(18) . . ? C8B N2B Cu1B 120.26(18) . . ? N1B C1B C2B 122.5(2) . . ? C1B C2B C3B 120.3(2) . . ? C4B C3B C2B 116.5(2) . . ? C4B C3B C6B 121.6(2) . . ? C2B C3B C6B 122.0(2) . . ? C5B C4B C3B 119.9(2) . . ? N1B C5B C4B 123.2(2) . . ? C7B C6B C10B 115.8(2) . . ? C7B C6B C3B 121.8(2) . . ? C10B C6B C3B 122.4(2) . . ? C8B C7B C6B 120.6(2) . . ? N2B C8B C7B 123.2(2) . . ? N2B C9B C10B 123.2(2) . . ? C9B C10B C6B 120.6(2) . . ? C1C N1C C5C 116.8(2) . . ? C1C N1C Cu1C 119.85(17) . . ? C5C N1C Cu1C 123.32(17) . . ? C9C N2C C8C 116.6(2) . . ? C9C N2C Cu1C 123.09(17) . 4_565 ? C8C N2C Cu1C 120.34(17) . 4_565 ? N1C C1C C2C 122.6(2) . . ? C1C C2C C3C 121.2(2) . . ? C2C C3C C4C 116.0(2) . . ? C2C C3C C6C 120.9(2) . . ? C4C C3C C6C 123.1(2) . . ? C5C C4C C3C 119.7(2) . . ? N1C C5C C4C 123.7(2) . . ? C10C C6C C7C 115.9(2) . . ? C10C C6C C3C 122.9(2) . . ? C7C C6C C3C 121.2(2) . . ? C8C C7C C6C 120.8(2) . . ? N2C C8C C7C 123.1(2) . . ? N2C C9C C10C 123.3(2) . . ? C9C C10C C6C 120.3(2) . . ? C1D N1D C5D 117.3(2) . . ? C1D N1D Cu1D 121.56(17) . . ? C5D N1D Cu1D 121.14(17) . . ? C8D N2D C9D 116.3(2) . . ? C8D N2D Cu1D 124.98(18) . 4_656 ? C9D N2D Cu1D 118.63(17) . 4_656 ? N1D C1D C2D 122.9(2) . . ? C1D C2D C3D 120.1(2) . . ? C2D C3D C4D 116.9(2) . . ? C2D C3D C6D 122.2(2) . . ? C4D C3D C6D 120.9(2) . . ? C5D C4D C3D 120.0(2) . . ? N1D C5D C4D 122.8(2) . . ? C10D C6D C7D 115.6(2) . . ? C10D C6D C3D 122.0(2) . . ? C7D C6D C3D 122.4(2) . . ? C8D C7D C6D 119.9(2) . . ? N2D C8D C7D 123.7(2) . . ? N2D C9D C10D 123.1(2) . . ? C9D C10D C6D 121.4(2) . . ? C8E O3E Cu1C 162.08(16) . . ? C8E O4E Cu1E 113.48(15) . . ? C6E C1E C2E 119.4(2) . . ? C6E C1E C7E 117.0(2) . . ? C2E C1E C7E 123.6(2) . . ? C3E C2E C1E 120.0(2) . . ? C3E C2E C8E 121.7(2) . . ? C1E C2E C8E 118.3(2) . . ? C2E C3E C4E 119.3(2) . . ? C2E C3E C9E 123.6(2) . . ? C4E C3E C9E 117.1(2) . . ? C5E C4E C3E 121.0(2) . . ? C4E C5E C6E 119.7(2) . . ? C5E C6E C1E 120.6(3) . . ? O1E C7E O2E 124.5(2) . . ? O1E C7E C1E 117.6(2) . . ? O2E C7E C1E 117.9(2) . . ? O3E C8E O4E 124.2(2) . . ? O3E C8E C2E 119.1(2) . . ? O4E C8E C2E 116.5(2) . . ? O5E C9E O6E 126.4(2) . . ? O5E C9E C3E 117.5(2) . . ? O6E C9E C3E 116.0(2) . . ? C8F O3F Cu1D 158.92(16) . . ? C8F O4F Cu1E 116.63(15) . 3_755 ? C9F O6F Cu1E 110.79(15) . . ? C6F C1F C2F 119.5(2) . . ? C6F C1F C7F 118.4(2) . . ? C2F C1F C7F 122.1(2) . . ? C1F C2F C3F 119.2(2) . . ? C1F C2F C8F 121.9(2) . . ? C3F C2F C8F 119.0(2) . . ? C4F C3F C2F 120.1(2) . . ? C4F C3F C9F 117.9(2) . . ? C2F C3F C9F 121.9(2) . . ? C5F C4F C3F 120.5(2) . . ? C4F C5F C6F 119.3(2) . . ? C5F C6F C1F 121.4(2) . . ? O2F C7F O1F 124.5(2) . . ? O2F C7F C1F 118.9(2) . . ? O1F C7F C1F 116.6(2) . . ? O3F C8F O4F 125.3(2) . . ? O3F C8F C2F 120.1(2) . . ? O4F C8F C2F 114.6(2) . . ? O5F C9F O6F 125.0(2) . . ? O5F C9F C3F 119.8(2) . . ? O6F C9F C3F 115.1(2) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.532 _refine_diff_density_min -0.402 _refine_diff_density_rms 0.074