Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003 data_global _publ_contact_author_email TH.KADEN@UNIBAS.CH _publ_contact_author_name 'Prof Thomas A. Kaden' _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name T.A.Kaden M.Neuburger M.Raidt data_raidt2_173k _database_code_CSD 199305 _audit_creation_date 02-21-06 _audit_creation_method CRYSTALS_ver_12-03-99 # 6201035 raidt_173k #========================================================================== _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; #============================================================= _cell_length_a 9.7727(5) _cell_angle_alpha 97.943(3) _cell_length_b 14.2779(5) _cell_angle_beta 107.231(4) _cell_length_c 14.5730(6) _cell_angle_gamma 98.560(3) _cell_volume 1884.4 _symmetry_cell_setting 'Triclinic ' _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'Cu ' 0.2630 1.2660 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'Cl ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C31 H42 Cl2 Cu2 N9 O10 P1 ' _chemical_formula_moiety ' C31 H42 Cl2 Cu2 N9 O10 P1 ' _chemical_compound_source ; ? ; _chemical_formula_weight 929.70 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 173 _cell_formula_units_Z 2 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' blue ' _exptl_crystal_size_min 0.20 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_max 0.40 _exptl_crystal_density_diffrn 1.638 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 958.153 _exptl_absorpt_coefficient_mu 1.381 # Sheldrick geometric definitions 0.71 0.76 _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SIR92 (Altomare et al, 1994) ; _diffrn_measurement_method '\f & \w scans' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.71 _exptl_absorpt_correction_T_max 0.76 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 173 _diffrn_reflns_number 44970 _reflns_number_total 10606 _diffrn_reflns_av_R_equivalents 0.06 # Number of reflections with Friedels Law is 10606 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 10993 _diffrn_measured_fraction_theta_max 0.965 _reflns_number_gt 7206 _diffrn_reflns_theta_min 4.16 _diffrn_reflns_theta_max 30.00 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _reflns_limit_h_min -13 _reflns_limit_h_max 12 _reflns_limit_k_min -20 _reflns_limit_k_max 19 _reflns_limit_l_min 0 _reflns_limit_l_max 20 _refine_diff_density_min -0.71 _refine_diff_density_max 0.78 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 7206 _refine_ls_number_parameters 497 _refine_ls_R_factor_gt 0.0431 _refine_ls_wR_factor_ref 0.0510 _refine_ls_goodness_of_fit_ref 1.0236 _refine_ls_shift/su_max 0.000752 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 37.6 -32.9 28.7 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 ## -------------------REFERENCES ----------------------## ## Insert your own references - in alphabetic order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435 COLLECT Software, Nonius BV 1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper R.I. (2001) CRYSTALS Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type CU1 CU 0.76462(4) 0.30348(3) 0.15786(2) 0.0185 1.0000 Uani CU2 CU 0.89704(3) 0.26768(2) 0.44501(2) 0.0142 1.0000 Uani N1 N 0.5439(3) 0.2147(2) 0.1297(2) 0.0293 1.0000 Uani N2 N 0.7238(3) 0.2511(2) 0.0147(2) 0.0350 1.0000 Uani N3 N 0.6490(3) 0.4069(2) 0.1086(2) 0.0268 1.0000 Uani N4 N 0.8025(3) 0.38553(17) 0.28512(18) 0.0195 1.0000 Uani N5 N 0.8366(2) 0.37110(17) 0.37807(17) 0.0175 1.0000 Uani N6 N 0.8269(2) 0.33914(17) 0.54976(17) 0.0177 1.0000 Uani N7 N 0.9589(3) 0.18322(19) 0.54284(18) 0.0220 1.0000 Uani N8 N 0.6831(3) 0.16668(17) 0.40377(19) 0.0218 1.0000 Uani C1 C 0.4915(4) 0.3710(3) 0.0920(3) 0.0327 1.0000 Uani C2 C 0.4604(4) 0.2909(3) 0.1442(3) 0.0337 1.0000 Uani C3 C 0.4976(4) 0.1583(3) 0.0297(3) 0.0360 1.0000 Uani C4 C 0.6284(4) 0.1535(3) -0.0043(3) 0.0369 1.0000 Uani C5 C 0.6567(5) 0.3183(3) -0.0468(3) 0.0435 1.0000 Uani C6 C 0.6806(5) 0.4168(3) 0.0155(3) 0.0414 1.0000 Uani C7 C 0.7092(4) 0.4971(2) 0.1840(3) 0.0345 1.0000 Uani C8 C 0.7528(3) 0.4684(2) 0.2820(2) 0.0229 1.0000 Uani C9 C 0.7558(3) 0.5097(2) 0.3753(2) 0.0235 1.0000 Uani C10 C 0.8088(3) 0.44455(19) 0.4328(2) 0.0189 1.0000 Uani C11 C 0.8399(3) 0.4414(2) 0.5389(2) 0.0214 1.0000 Uani C12 C 0.9266(3) 0.3267(2) 0.6436(2) 0.0254 1.0000 Uani C13 C 0.9428(4) 0.2221(2) 0.6384(2) 0.0279 1.0000 Uani C14 C 0.8677(3) 0.0858(2) 0.4964(2) 0.0253 1.0000 Uani C15 C 0.7062(3) 0.0886(2) 0.4602(3) 0.0272 1.0000 Uani C16 C 0.5940(3) 0.2321(2) 0.4328(2) 0.0257 1.0000 Uani C17 C 0.6720(3) 0.2926(2) 0.5339(2) 0.0234 1.0000 Uani O1 O 0.9036(2) 0.21944(15) 0.19077(15) 0.0223 1.0000 Uani O2 O 1.0236(2) 0.22337(16) 0.37574(15) 0.0231 1.0000 Uani P1 P 1.04024(7) 0.22868(5) 0.27673(5) 0.0153 1.0000 Uani C18 C 1.1659(3) 0.3383(2) 0.2852(2) 0.0183 1.0000 Uani C19 C 1.1358(3) 0.3953(2) 0.2148(2) 0.0258 1.0000 Uani C20 C 1.2374(4) 0.4775(2) 0.2205(3) 0.0334 1.0000 Uani C21 C 1.3705(4) 0.5003(2) 0.2945(3) 0.0334 1.0000 Uani C22 C 1.4022(3) 0.4424(2) 0.3641(3) 0.0300 1.0000 Uani C23 C 1.2996(3) 0.3623(2) 0.3606(2) 0.0240 1.0000 Uani C24 C 1.1309(3) 0.13264(19) 0.2509(2) 0.0175 1.0000 Uani C25 C 1.1239(4) 0.0970(3) 0.1553(2) 0.0317 1.0000 Uani C26 C 1.1937(6) 0.0223(3) 0.1377(3) 0.0483 1.0000 Uani C27 C 1.2723(5) -0.0159(3) 0.2137(3) 0.0424 1.0000 Uani C28 C 1.2812(4) 0.0198(2) 0.3079(3) 0.0319 1.0000 Uani C29 C 1.2101(3) 0.0936(2) 0.3273(2) 0.0222 1.0000 Uani CL11 CL 1.37897(8) 0.21009(6) 0.65015(6) 0.0308 1.0000 Uani O11 O 1.2504(3) 0.1361(2) 0.6151(3) 0.0506 1.0000 Uani O12 O 1.3726(4) 0.2751(2) 0.5832(3) 0.0515 1.0000 Uani O13 O 1.5013(4) 0.1669(3) 0.6595(4) 0.0930 1.0000 Uani O14 O 1.3814(7) 0.2631(4) 0.7408(3) 0.1110 1.0000 Uani CL21 CL 1.0429(1) 0.30049(6) 0.92613(6) 0.0345 1.0000 Uani O21 O 0.9148(5) 0.2559(5) 0.8445(3) 0.0981 1.0000 Uani O22 O 1.1673(5) 0.3020(3) 0.8950(4) 0.0776 1.0000 Uani O23 O 1.0398(6) 0.2436(4) 0.9970(3) 0.0909 1.0000 Uani O24 O 1.0226(7) 0.3933(3) 0.9609(5) 0.1062 1.0000 Uani N9 N 0.6384(4) 0.0303(2) 0.2028(3) 0.0441 1.0000 Uani C30 C 0.7245(4) -0.0136(3) 0.1996(3) 0.0341 1.0000 Uani C31 C 0.8320(5) -0.0712(3) 0.1943(4) 0.0481 1.0000 Uani H11 H 0.4498(4) 0.4262(3) 0.1147(3) 0.0392 1.0000 Uiso H12 H 0.4419(4) 0.3469(3) 0.0202(3) 0.0392 1.0000 Uiso H21 H 0.4886(4) 0.3178(3) 0.2158(3) 0.0414 1.0000 Uiso H22 H 0.3535(4) 0.2619(3) 0.1181(3) 0.0414 1.0000 Uiso H31 H 0.4278(4) 0.1896(3) -0.0152(3) 0.0403 1.0000 Uiso H32 H 0.4481(4) 0.0914(3) 0.0286(3) 0.0403 1.0000 Uiso H41 H 0.6869(4) 0.1101(3) 0.0313(3) 0.0413 1.0000 Uiso H42 H 0.5934(4) 0.1267(3) -0.0762(3) 0.0413 1.0000 Uiso H51 H 0.7028(5) 0.3241(3) -0.0991(3) 0.0546 1.0000 Uiso H52 H 0.5493(5) 0.2922(3) -0.0777(3) 0.0546 1.0000 Uiso H61 H 0.7845(5) 0.4504(3) 0.0314(3) 0.0525 1.0000 Uiso H62 H 0.6139(5) 0.4554(3) -0.0214(3) 0.0525 1.0000 Uiso H71 H 0.7964(4) 0.5346(2) 0.1735(3) 0.0410 1.0000 Uiso H72 H 0.6331(4) 0.5374(2) 0.1801(3) 0.0410 1.0000 Uiso H91 H 0.7268(3) 0.5715(2) 0.3960(2) 0.0287 1.0000 Uiso H111 H 0.9412(3) 0.4780(2) 0.5769(2) 0.0264 1.0000 Uiso H112 H 0.7679(3) 0.4708(2) 0.5638(2) 0.0264 1.0000 Uiso H121 H 1.0247(3) 0.3688(2) 0.6575(2) 0.0298 1.0000 Uiso H122 H 0.8860(3) 0.3457(2) 0.6973(2) 0.0298 1.0000 Uiso H131 H 1.0314(4) 0.2181(2) 0.6927(2) 0.0357 1.0000 Uiso H132 H 0.8541(4) 0.1829(2) 0.6456(2) 0.0357 1.0000 Uiso H141 H 0.8843(3) 0.0427(2) 0.5455(2) 0.0329 1.0000 Uiso H142 H 0.8974(3) 0.0595(2) 0.4396(2) 0.0329 1.0000 Uiso H151 H 0.6706(3) 0.1008(2) 0.5176(3) 0.0340 1.0000 Uiso H152 H 0.6505(3) 0.0253(2) 0.4173(3) 0.0340 1.0000 Uiso H161 H 0.5728(3) 0.2759(2) 0.3846(2) 0.0313 1.0000 Uiso H162 H 0.5001(3) 0.1930(2) 0.4325(2) 0.0313 1.0000 Uiso H171 H 0.6718(3) 0.2501(2) 0.5829(2) 0.0300 1.0000 Uiso H172 H 0.6170(3) 0.3446(2) 0.5445(2) 0.0300 1.0000 Uiso H191 H 1.0409(3) 0.3775(2) 0.1598(2) 0.0323 1.0000 Uiso H201 H 1.2139(4) 0.5197(2) 0.1710(3) 0.0445 1.0000 Uiso H211 H 1.4441(4) 0.5585(2) 0.2979(3) 0.0422 1.0000 Uiso H221 H 1.4992(3) 0.4585(2) 0.4170(3) 0.0351 1.0000 Uiso H231 H 1.3215(3) 0.3220(2) 0.4120(2) 0.0291 1.0000 Uiso H251 H 1.0689(4) 0.1252(3) 0.0999(2) 0.0422 1.0000 Uiso H261 H 1.1872(6) -0.0043(3) 0.0690(3) 0.0657 1.0000 Uiso H271 H 1.3227(5) -0.0697(3) 0.2001(3) 0.0589 1.0000 Uiso H281 H 1.3393(4) -0.0074(2) 0.3630(3) 0.0414 1.0000 Uiso H291 H 1.2158(3) 0.1188(2) 0.3961(2) 0.0273 1.0000 Uiso H311 H 0.9305(5) -0.0352(3) 0.2386(4) 0.0573 1.0000 Uiso H312 H 0.8067(5) -0.1335(3) 0.2153(4) 0.0573 1.0000 Uiso H313 H 0.8334(5) -0.0846(3) 0.1255(4) 0.0573 1.0000 Uiso 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 0.01620(16) 0.02350(18) 0.01686(16) 0.00642(13) 0.00430(12) 0.00723(13) Cu2 0.01411(15) 0.01641(16) 0.01573(15) 0.00435(11) 0.00838(11) 0.00580(11) N1 0.0252(12) 0.0284(13) 0.0302(14) 0.0047(11) 0.004(1) 0.004(1) N2 0.0331(15) 0.0510(18) 0.0263(14) 0.0117(13) 0.0106(11) 0.0191(13) N3 0.0287(13) 0.0284(13) 0.0261(13) 0.011(1) 0.008(1) 0.011(1) N4 0.0200(11) 0.0184(11) 0.0219(11) 0.0063(9) 0.0073(9) 0.0064(9) N5 0.018(1) 0.018(1) 0.0201(11) 0.0057(8) 0.0092(8) 0.0051(8) N6 0.016(1) 0.0181(11) 0.0192(11) 0.0010(8) 0.0095(8) 0.0003(8) N7 0.0255(12) 0.0266(12) 0.0188(11) 0.0081(9) 0.0103(9) 0.010(1) N8 0.0204(11) 0.0165(11) 0.0280(12) 0.0014(9) 0.0077(9) 0.0052(9) C1 0.0248(14) 0.0379(18) 0.0350(17) 0.0047(14) 0.0064(13) 0.0145(13) C2 0.0229(14) 0.0428(19) 0.0377(18) 0.0062(15) 0.0112(13) 0.0122(14) C3 0.0285(16) 0.0405(19) 0.0319(17) -0.0019(14) 0.0044(13) 0.0049(14) C4 0.0352(17) 0.0411(19) 0.0271(16) -0.0073(14) 0.0047(13) 0.0097(15) C5 0.041(2) 0.071(3) 0.0255(16) 0.0225(18) 0.0102(14) 0.0195(19) C6 0.050(2) 0.049(2) 0.0318(18) 0.0255(17) 0.0129(16) 0.0150(18) C7 0.0439(19) 0.0240(15) 0.0344(17) 0.0148(13) 0.0053(14) 0.0102(13) C8 0.0208(12) 0.0184(13) 0.0296(15) 0.0075(11) 0.0071(11) 0.003(1) C9 0.0198(12) 0.0164(12) 0.0357(16) 0.0067(11) 0.0106(11) 0.003(1) C10 0.0163(11) 0.0147(12) 0.0258(13) 0.002(1) 0.009(1) 0.0011(9) C11 0.0194(12) 0.0195(13) 0.0271(14) 0.001(1) 0.0127(11) 0.002(1) C12 0.0281(14) 0.0294(15) 0.0172(13) 0.0007(11) 0.0078(11) 0.0032(12) C13 0.0333(16) 0.0345(16) 0.0211(14) 0.0089(12) 0.0131(12) 0.0107(13) C14 0.0307(15) 0.0227(14) 0.0290(15) 0.0097(11) 0.0142(12) 0.0119(11) C15 0.0280(15) 0.0185(13) 0.0381(17) 0.0076(12) 0.0148(13) 0.0039(11) C16 0.0162(12) 0.0224(14) 0.0396(17) 0.0021(12) 0.0124(12) 0.004(1) C17 0.0186(12) 0.0209(13) 0.0357(16) 0.0027(11) 0.0182(11) 0.002(1) O1 0.0166(9) 0.026(1) 0.024(1) 0.0041(8) 0.0037(7) 0.0082(8) O2 0.025(1) 0.0327(11) 0.022(1) 0.0103(8) 0.0152(8) 0.0157(9) P1 0.0142(3) 0.0182(3) 0.0164(3) 0.0039(2) 0.0075(2) 0.0064(2) C18 0.0181(11) 0.0184(12) 0.0211(12) 0.001(1) 0.011(1) 0.0059(9) C19 0.0253(14) 0.0270(15) 0.0283(15) 0.0068(12) 0.0131(11) 0.0041(11) C20 0.0387(18) 0.0274(16) 0.0450(19) 0.0133(14) 0.0260(16) 0.0084(13) C21 0.0325(16) 0.0208(14) 0.052(2) -0.0017(13) 0.0283(15) -0.0009(12) C22 0.0197(13) 0.0291(16) 0.0391(17) -0.0070(13) 0.0139(12) 0.0021(11) C23 0.0187(12) 0.0266(14) 0.0277(14) -0.0001(11) 0.0093(11) 0.0087(11) C24 0.0177(11) 0.0157(11) 0.0239(13) 0.004(1) 0.013(1) 0.0055(9) C25 0.0441(18) 0.0340(17) 0.0276(15) 0.0096(13) 0.0203(14) 0.0188(14) C26 0.080(3) 0.045(2) 0.040(2) 0.0079(17) 0.039(2) 0.033(2) C27 0.056(2) 0.0356(19) 0.056(2) 0.0148(17) 0.035(2) 0.0299(18) C28 0.0280(15) 0.0297(16) 0.0458(19) 0.0148(14) 0.0155(14) 0.0153(13) C29 0.0200(12) 0.0205(13) 0.0278(14) 0.0060(11) 0.0081(11) 0.007(1) Cl11 0.0207(3) 0.0359(4) 0.0348(4) 0.0120(3) 0.0073(3) 0.0015(3) O11 0.0270(13) 0.0315(14) 0.086(2) 0.0115(14) 0.0088(14) 0.002(1) O12 0.0543(18) 0.0471(17) 0.068(2) 0.0330(16) 0.0271(16) 0.0201(14) O13 0.0350(17) 0.098(3) 0.182(5) 0.099(4) 0.046(2) 0.0349(19) O14 0.150(5) 0.114(4) 0.044(2) -0.017(2) 0.032(3) -0.021(4) Cl21 0.0468(5) 0.0338(4) 0.0239(4) 0.0077(3) 0.0130(3) 0.0062(3) O21 0.068(3) 0.159(5) 0.043(2) -0.000(3) 0.0082(18) -0.012(3) O22 0.065(2) 0.081(3) 0.092(3) 0.014(2) 0.041(2) 0.003(2) O23 0.134(4) 0.097(3) 0.062(3) 0.053(3) 0.041(3) 0.033(3) O24 0.128(4) 0.049(2) 0.146(5) 0.006(3) 0.053(4) 0.029(3) N9 0.051(2) 0.0342(16) 0.0417(18) 0.0049(14) 0.0095(15) 0.0067(15) C30 0.0358(17) 0.0271(16) 0.0350(17) 0.0071(13) 0.0071(14) 0.0011(13) C31 0.0357(19) 0.045(2) 0.063(3) 0.014(2) 0.0145(18) 0.0051(17) _refine_ls_extinction_coef 46.6(158) _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 . N1 . 2.224(3) yes Cu1 . N2 . 2.015(3) yes Cu1 . N3 . 2.070(3) yes Cu1 . N4 . 1.953(2) yes Cu1 . O1 . 1.942(2) yes Cu2 . N5 . 1.949(2) yes Cu2 . N6 . 2.059(2) yes Cu2 . N7 . 2.008(2) yes Cu2 . N8 . 2.220(2) yes Cu2 . O2 . 1.9349(19) yes N1 . C2 . 1.482(4) yes N1 . C3 . 1.467(5) yes N2 . C4 . 1.497(5) yes N2 . C5 . 1.494(5) yes N3 . C1 . 1.483(4) yes N3 . C6 . 1.498(4) yes N3 . C7 . 1.487(5) yes N4 . N5 . 1.348(3) yes N4 . C8 . 1.347(4) yes N5 . C10 . 1.339(3) yes N6 . C11 . 1.481(4) yes N6 . C12 . 1.477(4) yes N6 . C17 . 1.496(3) yes N7 . C13 . 1.489(4) yes N7 . C14 . 1.483(4) yes N8 . C15 . 1.479(4) yes N8 . C16 . 1.470(4) yes C1 . C2 . 1.501(5) yes C1 . H11 . 1.000 no C1 . H12 . 1.000 no C2 . H21 . 1.000 no C2 . H22 . 1.000 no C3 . C4 . 1.508(5) yes C3 . H31 . 1.000 no C3 . H32 . 1.000 no C4 . H41 . 1.000 no C4 . H42 . 1.000 no C5 . C6 . 1.509(6) yes C5 . H51 . 1.000 no C5 . H52 . 1.000 no C6 . H61 . 1.000 no C6 . H62 . 1.000 no C7 . C8 . 1.496(4) yes C7 . H71 . 1.000 no C7 . H72 . 1.000 no C8 . C9 . 1.396(4) yes C9 . C10 . 1.392(4) yes C9 . H91 . 1.000 no C10 . C11 . 1.493(4) yes C11 . H111 . 1.000 no C11 . H112 . 1.000 no C12 . C13 . 1.519(4) yes C12 . H121 . 1.000 no C12 . H122 . 1.000 no C13 . H131 . 1.000 no C13 . H132 . 1.000 no C14 . C15 . 1.518(4) yes C14 . H141 . 1.000 no C14 . H142 . 1.000 no C15 . H151 . 1.000 no C15 . H152 . 1.000 no C16 . C17 . 1.511(4) yes C16 . H161 . 1.000 no C16 . H162 . 1.000 no C17 . H171 . 1.000 no C17 . H172 . 1.000 no O1 . P1 . 1.510(2) yes O2 . P1 . 1.510(2) yes P1 . C18 . 1.805(3) yes P1 . C24 . 1.795(3) yes C18 . C19 . 1.387(4) yes C18 . C23 . 1.394(4) yes C19 . C20 . 1.395(4) yes C19 . H191 . 1.000 no C20 . C21 . 1.380(6) yes C20 . H201 . 1.000 no C21 . C22 . 1.389(5) yes C21 . H211 . 1.000 no C22 . C23 . 1.388(4) yes C22 . H221 . 1.000 no C23 . H231 . 1.000 no C24 . C25 . 1.393(4) yes C24 . C29 . 1.393(4) yes C25 . C26 . 1.384(5) yes C25 . H251 . 1.000 no C26 . C27 . 1.380(6) yes C26 . H261 . 1.000 no C27 . C28 . 1.369(6) yes C27 . H271 . 1.000 no C28 . C29 . 1.387(4) yes C28 . H281 . 1.000 no C29 . H291 . 1.000 no Cl11 . O11 . 1.425(3) yes Cl11 . O12 . 1.432(3) yes Cl11 . O13 . 1.405(3) yes Cl11 . O14 . 1.420(5) yes Cl21 . O21 . 1.435(4) yes Cl21 . O22 . 1.417(4) yes Cl21 . O23 . 1.404(4) yes Cl21 . O24 . 1.416(4) yes N9 . C30 . 1.129(5) yes C30 . C31 . 1.440(6) yes C31 . H311 . 1.000 no C31 . H312 . 1.000 no C31 . H313 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Cu1 . N2 . 82.82(12) yes N1 . Cu1 . N3 . 83.95(11) yes N2 . Cu1 . N3 . 84.87(12) yes N1 . Cu1 . N4 . 103.0(1) yes N2 . Cu1 . N4 . 165.32(12) yes N3 . Cu1 . N4 . 82.4(1) yes N1 . Cu1 . O1 . 106.8(1) yes N2 . Cu1 . O1 . 89.5(1) yes N3 . Cu1 . O1 . 167.2(1) yes N4 . Cu1 . O1 . 101.45(9) yes N5 . Cu2 . N6 . 82.00(9) yes N5 . Cu2 . N7 . 165.9(1) yes N6 . Cu2 . N7 . 84.6(1) yes N5 . Cu2 . N8 . 100.06(9) yes N6 . Cu2 . N8 . 84.65(9) yes N7 . Cu2 . N8 . 82.9(1) yes N5 . Cu2 . O2 . 100.80(9) yes N6 . Cu2 . O2 . 161.36(9) yes N7 . Cu2 . O2 . 90.52(9) yes N8 . Cu2 . O2 . 112.67(9) yes Cu1 . N1 . C2 . 101.0(2) yes Cu1 . N1 . C3 . 107.2(2) yes C2 . N1 . C3 . 115.1(3) yes Cu1 . N2 . C4 . 104.7(2) yes Cu1 . N2 . C5 . 110.8(2) yes C4 . N2 . C5 . 114.2(3) yes Cu1 . N3 . C1 . 108.9(2) yes Cu1 . N3 . C6 . 102.8(2) yes C1 . N3 . C6 . 112.5(3) yes Cu1 . N3 . C7 . 107.61(19) yes C1 . N3 . C7 . 112.1(3) yes C6 . N3 . C7 . 112.3(3) yes Cu1 . N4 . N5 . 134.62(18) yes Cu1 . N4 . C8 . 115.1(2) yes N5 . N4 . C8 . 108.1(2) yes Cu2 . N5 . N4 . 135.81(18) yes Cu2 . N5 . C10 . 115.47(19) yes N4 . N5 . C10 . 108.5(2) yes Cu2 . N6 . C11 . 107.48(16) yes Cu2 . N6 . C12 . 104.36(17) yes C11 . N6 . C12 . 112.8(2) yes Cu2 . N6 . C17 . 108.54(17) yes C11 . N6 . C17 . 111.6(2) yes C12 . N6 . C17 . 111.7(2) yes Cu2 . N7 . C13 . 111.25(19) yes Cu2 . N7 . C14 . 105.53(18) yes C13 . N7 . C14 . 113.4(2) yes Cu2 . N8 . C15 . 107.08(18) yes Cu2 . N8 . C16 . 100.45(17) yes C15 . N8 . C16 . 115.1(2) yes N3 . C1 . C2 . 114.6(3) yes N3 . C1 . H11 . 108.19(18) no C2 . C1 . H11 . 108.16(18) no N3 . C1 . H12 . 108.17(18) no C2 . C1 . H12 . 108.2(2) no H11 . C1 . H12 . 109.467 no N1 . C2 . C1 . 111.1(3) yes N1 . C2 . H21 . 109.05(18) no C1 . C2 . H21 . 109.1(2) no N1 . C2 . H22 . 109.07(18) no C1 . C2 . H22 . 109.06(18) no H21 . C2 . H22 . 109.467 no N1 . C3 . C4 . 110.2(3) yes N1 . C3 . H31 . 109.29(19) no C4 . C3 . H31 . 109.3(2) no N1 . C3 . H32 . 109.3(2) no C4 . C3 . H32 . 109.3(2) no H31 . C3 . H32 . 109.467 no N2 . C4 . C3 . 111.7(3) yes N2 . C4 . H41 . 108.94(18) no C3 . C4 . H41 . 108.9(2) no N2 . C4 . H42 . 108.86(18) no C3 . C4 . H42 . 108.91(19) no H41 . C4 . H42 . 109.467 no N2 . C5 . C6 . 110.2(3) yes N2 . C5 . H51 . 109.26(19) no C6 . C5 . H51 . 109.3(2) no N2 . C5 . H52 . 109.3(2) no C6 . C5 . H52 . 109.3(2) no H51 . C5 . H52 . 109.467 no N3 . C6 . C5 . 110.1(3) yes N3 . C6 . H61 . 109.3(2) no C5 . C6 . H61 . 109.3(2) no N3 . C6 . H62 . 109.31(18) no C5 . C6 . H62 . 109.3(2) no H61 . C6 . H62 . 109.467 no N3 . C7 . C8 . 107.5(2) yes N3 . C7 . H71 . 109.98(19) no C8 . C7 . H71 . 109.98(19) no N3 . C7 . H72 . 109.97(17) no C8 . C7 . H72 . 109.96(19) no H71 . C7 . H72 . 109.467 no N4 . C8 . C7 . 116.1(3) yes N4 . C8 . C9 . 109.8(3) yes C7 . C8 . C9 . 134.2(3) yes C8 . C9 . C10 . 103.6(2) yes C8 . C9 . H91 . 128.18(16) no C10 . C9 . H91 . 128.20(17) no N5 . C10 . C9 . 110.0(3) yes N5 . C10 . C11 . 116.4(2) yes C9 . C10 . C11 . 133.6(3) yes N6 . C11 . C10 . 108.3(2) yes N6 . C11 . H111 . 109.75(14) no C10 . C11 . H111 . 109.76(15) no N6 . C11 . H112 . 109.79(13) no C10 . C11 . H112 . 109.79(15) no H111 . C11 . H112 . 109.467 no N6 . C12 . C13 . 110.2(2) yes N6 . C12 . H121 . 109.27(15) no C13 . C12 . H121 . 109.30(17) no N6 . C12 . H122 . 109.29(15) no C13 . C12 . H122 . 109.29(16) no H121 . C12 . H122 . 109.467 no N7 . C13 . C12 . 110.2(2) yes N7 . C13 . H131 . 109.27(16) no C12 . C13 . H131 . 109.27(17) no N7 . C13 . H132 . 109.28(17) no C12 . C13 . H132 . 109.30(17) no H131 . C13 . H132 . 109.467 no N7 . C14 . C15 . 111.7(2) yes N7 . C14 . H141 . 108.92(15) no C15 . C14 . H141 . 108.91(16) no N7 . C14 . H142 . 108.92(15) no C15 . C14 . H142 . 108.91(17) no H141 . C14 . H142 . 109.467 no N8 . C15 . C14 . 109.9(2) yes N8 . C15 . H151 . 109.36(16) no C14 . C15 . H151 . 109.36(17) no N8 . C15 . H152 . 109.38(16) no C14 . C15 . H152 . 109.39(17) no H151 . C15 . H152 . 109.467 no N8 . C16 . C17 . 111.5(2) yes N8 . C16 . H161 . 108.95(17) no C17 . C16 . H161 . 108.94(17) no N8 . C16 . H162 . 108.97(15) no C17 . C16 . H162 . 108.96(15) no H161 . C16 . H162 . 109.467 no N6 . C17 . C16 . 114.1(2) yes N6 . C17 . H171 . 108.30(15) no C16 . C17 . H171 . 108.30(17) no N6 . C17 . H172 . 108.31(14) no C16 . C17 . H172 . 108.32(15) no H171 . C17 . H172 . 109.467 no Cu1 . O1 . P1 . 132.28(13) yes Cu2 . O2 . P1 . 135.20(13) yes O1 . P1 . O2 . 118.12(12) yes O1 . P1 . C18 . 109.00(13) yes O2 . P1 . C18 . 109.70(13) yes O1 . P1 . C24 . 108.26(13) yes O2 . P1 . C24 . 105.73(12) yes C18 . P1 . C24 . 105.23(12) yes P1 . C18 . C19 . 121.3(2) yes P1 . C18 . C23 . 119.0(2) yes C19 . C18 . C23 . 119.6(3) yes C18 . C19 . C20 . 120.3(3) yes C18 . C19 . H191 . 119.87(17) no C20 . C19 . H191 . 119.9(2) no C19 . C20 . C21 . 119.9(3) yes C19 . C20 . H201 . 120.0(2) no C21 . C20 . H201 . 120.1(2) no C20 . C21 . C22 . 120.0(3) yes C20 . C21 . H211 . 120.0(2) no C22 . C21 . H211 . 119.99(19) no C21 . C22 . C23 . 120.3(3) yes C21 . C22 . H221 . 119.87(19) no C23 . C22 . H221 . 119.9(2) no C18 . C23 . C22 . 119.8(3) yes C18 . C23 . H231 . 120.07(18) no C22 . C23 . H231 . 120.1(2) no P1 . C24 . C25 . 120.8(2) yes P1 . C24 . C29 . 119.7(2) yes C25 . C24 . C29 . 119.5(3) yes C24 . C25 . C26 . 119.4(3) yes C24 . C25 . H251 . 120.28(17) no C26 . C25 . H251 . 120.3(2) no C25 . C26 . C27 . 120.8(3) yes C25 . C26 . H261 . 119.6(2) no C27 . C26 . H261 . 119.6(2) no C26 . C27 . C28 . 120.0(3) yes C26 . C27 . H271 . 120.0(2) no C28 . C27 . H271 . 120.0(2) no C27 . C28 . C29 . 120.3(3) yes C27 . C28 . H281 . 119.9(2) no C29 . C28 . H281 . 119.8(2) no C24 . C29 . C28 . 120.0(3) yes C24 . C29 . H291 . 120.00(16) no C28 . C29 . H291 . 120.0(2) no O11 . Cl11 . O12 . 109.8(2) yes O11 . Cl11 . O13 . 108.6(2) yes O12 . Cl11 . O13 . 110.5(2) yes O11 . Cl11 . O14 . 107.7(3) yes O12 . Cl11 . O14 . 107.8(3) yes O13 . Cl11 . O14 . 112.4(4) yes O21 . Cl21 . O22 . 108.7(3) yes O21 . Cl21 . O23 . 104.3(3) yes O22 . Cl21 . O23 . 113.9(3) yes O21 . Cl21 . O24 . 106.9(4) yes O22 . Cl21 . O24 . 113.8(3) yes O23 . Cl21 . O24 . 108.6(4) yes N9 . C30 . C31 . 178.9(4) yes C30 . C31 . H311 . 109.4(2) no C30 . C31 . H312 . 109.6(2) no H311 . C31 . H312 . 109.476 no C30 . C31 . H313 . 109.4(3) no H311 . C31 . H313 . 109.475 no H312 . C31 . H313 . 109.476 no data_raidt4_193k _database_code_CSD 199306 _audit_creation_date 02-19-08 _audit_creation_method CRYSTALS_ver_12-03-99 # 8161035 raidt4_193k #========================================================================== _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; #============================================================= _cell_length_a 19.525(1) _cell_angle_alpha 90 _cell_length_b 13.4970(3) _cell_angle_beta 97.582(4) _cell_length_c 21.1452(7) _cell_angle_gamma 90 _cell_volume 5523.7 _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'Cl ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 International_Tables_Vol_IV_Table_2.2B 'Cu ' 0.2630 1.2660 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C36 H61 Cl3 Cu4 N17 O17 P1 ' _chemical_formula_moiety ' C36 H61 Cl3 Cu4 N17 O17 P1 ' _chemical_compound_source ; ? ; _chemical_formula_weight 1395.50 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 193 _cell_formula_units_Z 4 _exptl_crystal_description ' block ' _exptl_crystal_colour ' blue ' _exptl_crystal_size_min 0.32 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_max 0.47 _exptl_crystal_density_diffrn 1.678 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 2863.297 _exptl_absorpt_coefficient_mu 1.774 # Sheldrick geometric definitions 0.44 0.57 _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_structure_solution ; STRUCTURE SOLUTION ; _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.44 _exptl_absorpt_correction_T_max 0.57 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 193 _diffrn_reflns_number 23391 _reflns_number_total 14920 _diffrn_reflns_av_R_equivalents 0.05 # Number of reflections with Friedels Law is 14920 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 19169 _diffrn_measured_fraction_theta_max 0.778 _reflns_number_gt 8144 _diffrn_reflns_theta_min 4.10 _diffrn_reflns_theta_max 31.99 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 16 _reflns_limit_h_min -29 _reflns_limit_h_max 28 _reflns_limit_k_min 0 _reflns_limit_k_max 18 _reflns_limit_l_min 0 _reflns_limit_l_max 31 _refine_diff_density_min -0.61 _refine_diff_density_max 0.91 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 8144 _refine_ls_number_parameters 795 _refine_ls_R_factor_gt 0.0537 _refine_ls_wR_factor_ref 0.0486 _refine_ls_goodness_of_fit_ref 1.0627 _refine_ls_shift/su_max 0.000608 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 22.5 -25.8 16.7 -1.58 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 ## -------------------REFERENCES ----------------------## ## Insert your own references - in alphabetic order _publ_section_references ; User-defined structure solution reference COLLECT Software, Nonius BV 1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper R.I. (2001) CRYSTALS Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type CU1 CU 0.19892(2) 0.14428(3) 0.61701(2) 0.0179 1.0000 Uani CU2 CU 0.04366(2) 0.17191(4) 0.46748(2) 0.0179 1.0000 Uani CU3 CU 0.30324(3) 0.00827(4) 0.41375(3) 0.0243 1.0000 Uani CU4 CU 0.31602(3) 0.30019(4) 0.45301(3) 0.0265 1.0000 Uani P1 P 0.20335(5) 0.15234(7) 0.47054(5) 0.0168 1.0000 Uani O1 O 0.20715(14) 0.2031(2) 0.53601(13) 0.0198 1.0000 Uani O2 O 0.12956(14) 0.1272(2) 0.44227(14) 0.0225 1.0000 Uani O3 O 0.24686(15) 0.0575(2) 0.47550(14) 0.0234 1.0000 Uani O4 O 0.23270(15) 0.2274(2) 0.42551(14) 0.0234 1.0000 Uani N1 N 0.2771(2) 0.2291(3) 0.6702(2) 0.0353 1.0000 Uani N2 N 0.2802(2) 0.0370(3) 0.61704(18) 0.0329 1.0000 Uani N3 N 0.19137(19) 0.0847(3) 0.70611(17) 0.0239 1.0000 Uani N4 N 0.10098(18) 0.1150(3) 0.60390(17) 0.0229 1.0000 Uani N5 N 0.04985(18) 0.1206(3) 0.55453(18) 0.0264 1.0000 Uani N6 N -0.06076(17) 0.1829(3) 0.47930(17) 0.0237 1.0000 Uani N7 N 0.00950(18) 0.2134(3) 0.37684(17) 0.0255 1.0000 Uani N8 N 0.04402(19) 0.3324(3) 0.48447(19) 0.0296 1.0000 Uani C1 C 0.2384(3) 0.1350(3) 0.7570(2) 0.0298 1.0000 Uani C2 C 0.2560(3) 0.2363(4) 0.7342(2) 0.0373 1.0000 Uani C3 C 0.3453(3) 0.1790(5) 0.6695(3) 0.0480 1.0000 Uani C4 C 0.3418(3) 0.0997(5) 0.6181(3) 0.0522 1.0000 Uani C5 C 0.2796(3) -0.0283(4) 0.6727(2) 0.0378 1.0000 Uani C6 C 0.2119(3) -0.0200(3) 0.6994(2) 0.0319 1.0000 Uani C7 C 0.1185(3) 0.0914(4) 0.7188(2) 0.0388 1.0000 Uani C8 C 0.0719(2) 0.0910(3) 0.6566(2) 0.0282 1.0000 Uani C9 C 0.0013(2) 0.0799(4) 0.6408(2) 0.0356 1.0000 Uani C10 C -0.0107(2) 0.1016(4) 0.5761(2) 0.0319 1.0000 Uani C11 C -0.0735(2) 0.1092(4) 0.5283(3) 0.0373 1.0000 Uani C12 C -0.0970(2) 0.1580(4) 0.4154(2) 0.0298 1.0000 Uani C13 C -0.0674(2) 0.2175(4) 0.3645(2) 0.0303 1.0000 Uani C14 C 0.0432(3) 0.3103(4) 0.3689(2) 0.0325 1.0000 Uani C15 C 0.0310(3) 0.3807(4) 0.4217(3) 0.0362 1.0000 Uani C16 C -0.0115(2) 0.3439(4) 0.5240(3) 0.0375 1.0000 Uani C17 C -0.0758(2) 0.2866(4) 0.4977(2) 0.0343 1.0000 Uani N21 N 0.2599(2) 0.0379(3) 0.31239(19) 0.0365 1.0000 Uani N22 N 0.2479(2) -0.1172(3) 0.39922(19) 0.0309 1.0000 Uani N23 N 0.3778(2) -0.0725(3) 0.3715(2) 0.0373 1.0000 Uani N24 N 0.37791(19) 0.1023(3) 0.4272(2) 0.0352 1.0000 Uani N25 N 0.38304(19) 0.1951(3) 0.4502(2) 0.0321 1.0000 Uani N26 N 0.4050(2) 0.3857(3) 0.4731(2) 0.0388 1.0000 Uani N27 N 0.2761(2) 0.3959(3) 0.5145(2) 0.0338 1.0000 Uani N28 N 0.2845(2) 0.4203(3) 0.3842(2) 0.0420 1.0000 Uani C21 C 0.3656(3) -0.0584(5) 0.3017(3) 0.0445 1.0000 Uani C22 C 0.3227(3) 0.0327(5) 0.2806(3) 0.0482 1.0000 Uani C23 C 0.2083(3) -0.0400(5) 0.2944(3) 0.0436 1.0000 Uani C24 C 0.1865(3) -0.0884(4) 0.3533(3) 0.0374 1.0000 Uani C25 C 0.2891(3) -0.1987(4) 0.3768(3) 0.0452 1.0000 Uani C26 C 0.3654(3) -0.1750(4) 0.3903(3) 0.0450 1.0000 Uani C27 C 0.4473(3) -0.0351(5) 0.4000(3) 0.0459 1.0000 Uani C28 C 0.4417(2) 0.0700(4) 0.4210(3) 0.0396 1.0000 Uani C29 C 0.4890(2) 0.1428(5) 0.4402(3) 0.0447 1.0000 Uani C30 C 0.4494(2) 0.2205(4) 0.4588(3) 0.0389 1.0000 Uani C31 C 0.4656(3) 0.3185(4) 0.4892(3) 0.0469 1.0000 Uani C32 C 0.3953(3) 0.4544(4) 0.5243(3) 0.0475 1.0000 Uani C33 C 0.3375(3) 0.4249(4) 0.5592(3) 0.0458 1.0000 Uani C34 C 0.2404(3) 0.4818(4) 0.4809(3) 0.0506 1.0000 Uani C35 C 0.2257(3) 0.4634(5) 0.4105(3) 0.0522 1.0000 Uani C36 C 0.3447(3) 0.4869(5) 0.3840(3) 0.0560 1.0000 Uani C37 C 0.4111(3) 0.4352(5) 0.4115(3) 0.0587 1.0000 Uani O5 O 0.2004(2) 0.2478(3) 0.29929(18) 0.0456 1.0000 Uani N41 N -0.0973(8) 0.3525(13) 0.6615(7) 0.1861 1.0000 Uani C41 C -0.050(1) 0.3393(13) 0.7024(8) 0.1564 1.0000 Uani C42 C 0.0065(8) 0.3241(14) 0.7568(8) 0.1834 1.0000 Uani CL11 CL 0.14118(6) 0.44584(9) 0.63885(6) 0.0374 1.0000 Uani O11 O 0.1190(2) 0.4776(3) 0.57509(18) 0.0495 1.0000 Uani O12 O 0.1157(2) 0.3486(3) 0.6476(2) 0.0612 1.0000 Uani O13 O 0.21506(19) 0.4440(3) 0.6500(2) 0.0480 1.0000 Uani O14 O 0.1154(2) 0.5134(3) 0.6817(2) 0.0572 1.0000 Uani CL21 CL 0.0170(2) 0.1555(3) 0.20691(19) 0.0355 0.465(7) Uani O21 O 0.0345(7) 0.1286(11) 0.1464(5) 0.0549 0.465(7) Uani O22 O 0.0124(5) 0.2594(5) 0.2105(5) 0.0614 0.465(7) Uani O23 O 0.0667(6) 0.121(1) 0.2573(5) 0.0767 0.465(7) Uani O24 O -0.0488(6) 0.1148(11) 0.2148(8) 0.0701 0.465(7) Uani CL22 CL 0.0136(2) 0.1104(3) 0.20715(16) 0.0398 0.535(7) Uani O25 O 0.0120(6) 0.1466(9) 0.1444(4) 0.0530 0.535(7) Uani O26 O 0.0671(7) 0.1604(11) 0.2470(7) 0.1250 0.535(7) Uani O27 O 0.0257(5) 0.0065(6) 0.2085(4) 0.0803 0.535(7) Uani O28 O -0.0509(6) 0.1298(11) 0.2295(8) 0.0710 0.535(7) Uani CL31 CL 0.3109(3) -0.2434(4) 0.5517(3) 0.0372 0.628(11) Uani O31 O 0.3562(6) -0.3093(9) 0.5253(6) 0.0696 0.628(11) Uani O32 O 0.3332(4) -0.1443(6) 0.5445(5) 0.0474 0.628(11) Uani O33 O 0.3095(7) -0.2649(7) 0.6168(4) 0.0948 0.628(11) Uani O34 O 0.2435(3) -0.2528(7) 0.5176(5) 0.0809 0.628(11) Uani CL32 CL 0.3143(5) -0.2535(7) 0.5675(4) 0.0465 0.372(11) Uani O35 O 0.3495(9) -0.3078(11) 0.5241(7) 0.0518 0.372(11) Uani O36 O 0.2972(11) -0.159(1) 0.5407(7) 0.0890 0.372(11) Uani O37 O 0.3572(7) -0.2427(12) 0.6265(6) 0.0721 0.372(11) Uani O38 O 0.2535(6) -0.3042(12) 0.5774(8) 0.0849 0.372(11) Uani H11 H 0.2149(3) 0.1412(3) 0.7961(2) 0.0335 1.0000 Uiso H12 H 0.2816(3) 0.0953(3) 0.7672(2) 0.0335 1.0000 Uiso H21 H 0.2948(3) 0.2648(4) 0.7644(2) 0.0425 1.0000 Uiso H22 H 0.2146(3) 0.2802(4) 0.7327(2) 0.0425 1.0000 Uiso H31 H 0.3592(3) 0.1479(5) 0.7122(3) 0.0545 1.0000 Uiso H32 H 0.3805(3) 0.2296(5) 0.6612(3) 0.0545 1.0000 Uiso H41 H 0.3838(3) 0.0570(5) 0.6267(3) 0.0612 1.0000 Uiso H42 H 0.3410(3) 0.1324(5) 0.5755(3) 0.0612 1.0000 Uiso H51 H 0.3182(3) -0.0090(4) 0.7063(2) 0.0428 1.0000 Uiso H52 H 0.2861(3) -0.0984(4) 0.6594(2) 0.0428 1.0000 Uiso H61 H 0.2169(3) -0.0522(3) 0.7424(2) 0.0410 1.0000 Uiso H62 H 0.1751(3) -0.0548(3) 0.6702(2) 0.0410 1.0000 Uiso H71 H 0.1117(3) 0.1541(4) 0.7423(2) 0.0469 1.0000 Uiso H72 H 0.1074(3) 0.0334(4) 0.7450(2) 0.0469 1.0000 Uiso H91 H -0.0335(2) 0.0609(4) 0.6694(2) 0.0435 1.0000 Uiso H111 H -0.1135(2) 0.1307(4) 0.5500(3) 0.0466 1.0000 Uiso H112 H -0.0839(2) 0.0433(4) 0.5075(3) 0.0466 1.0000 Uiso H121 H -0.1472(2) 0.1736(4) 0.4142(2) 0.0314 1.0000 Uiso H122 H -0.0912(2) 0.0858(4) 0.4072(2) 0.0314 1.0000 Uiso H131 H -0.0831(2) 0.2879(4) 0.3657(2) 0.0346 1.0000 Uiso H132 H -0.0835(2) 0.1886(4) 0.3216(2) 0.0346 1.0000 Uiso H141 H 0.0940(3) 0.3002(4) 0.3692(2) 0.0379 1.0000 Uiso H142 H 0.0231(3) 0.3398(4) 0.3271(2) 0.0379 1.0000 Uiso H151 H 0.0628(3) 0.4387(4) 0.4211(3) 0.0401 1.0000 Uiso H152 H -0.0180(3) 0.4040(4) 0.4145(3) 0.0401 1.0000 Uiso H161 H 0.0052(2) 0.3186(4) 0.5678(3) 0.0448 1.0000 Uiso H162 H -0.0234(2) 0.4157(4) 0.5265(3) 0.0448 1.0000 Uiso H171 H -0.1080(2) 0.2849(4) 0.5307(2) 0.0397 1.0000 Uiso H172 H -0.0985(2) 0.3217(4) 0.4588(2) 0.0397 1.0000 Uiso H211 H 0.4112(3) -0.0532(5) 0.2853(3) 0.0551 1.0000 Uiso H212 H 0.3403(3) -0.1180(5) 0.2828(3) 0.0551 1.0000 Uiso H221 H 0.3515(3) 0.0929(5) 0.2919(3) 0.0619 1.0000 Uiso H222 H 0.3088(3) 0.0304(5) 0.2334(3) 0.0619 1.0000 Uiso H231 H 0.2294(3) -0.0915(5) 0.2690(3) 0.0523 1.0000 Uiso H232 H 0.1669(3) -0.0108(5) 0.2679(3) 0.0523 1.0000 Uiso H241 H 0.1574(3) -0.0407(4) 0.3742(3) 0.0440 1.0000 Uiso H242 H 0.1587(3) -0.1489(4) 0.3400(3) 0.0440 1.0000 Uiso H251 H 0.2794(3) -0.2613(4) 0.3992(3) 0.0568 1.0000 Uiso H252 H 0.2759(3) -0.2073(4) 0.3298(3) 0.0568 1.0000 Uiso H261 H 0.3812(3) -0.1837(4) 0.4369(3) 0.0542 1.0000 Uiso H262 H 0.3918(3) -0.2210(4) 0.3654(3) 0.0542 1.0000 Uiso H271 H 0.4652(3) -0.0772(5) 0.4375(3) 0.0534 1.0000 Uiso H272 H 0.4799(3) -0.0389(5) 0.3673(3) 0.0534 1.0000 Uiso H291 H 0.5404(2) 0.1404(5) 0.4413(3) 0.0510 1.0000 Uiso H311 H 0.4760(3) 0.3114(4) 0.5366(3) 0.0541 1.0000 Uiso H312 H 0.5067(3) 0.3473(4) 0.4721(3) 0.0541 1.0000 Uiso H321 H 0.4388(3) 0.4558(4) 0.5552(3) 0.0537 1.0000 Uiso H322 H 0.3859(3) 0.5221(4) 0.5059(3) 0.0537 1.0000 Uiso H331 H 0.3249(3) 0.4822(4) 0.5853(3) 0.0521 1.0000 Uiso H332 H 0.3523(3) 0.3678(4) 0.5879(3) 0.0521 1.0000 Uiso H341 H 0.2704(3) 0.5418(4) 0.4891(3) 0.0588 1.0000 Uiso H342 H 0.1956(3) 0.4932(4) 0.4977(3) 0.0588 1.0000 Uiso H351 H 0.2147(3) 0.5287(5) 0.3891(3) 0.0611 1.0000 Uiso H352 H 0.1849(3) 0.4184(5) 0.4017(3) 0.0611 1.0000 Uiso H361 H 0.3376(3) 0.5468(5) 0.4101(3) 0.0668 1.0000 Uiso H362 H 0.3488(3) 0.5075(5) 0.3392(3) 0.0668 1.0000 Uiso H371 H 0.4488(3) 0.4856(5) 0.4186(3) 0.0722 1.0000 Uiso H372 H 0.4230(3) 0.3846(5) 0.3802(3) 0.0722 1.0000 Uiso H421 H 0.0345(8) 0.3863(14) 0.7615(8) 0.1827 1.0000 Uiso H422 H 0.0365(8) 0.2675(14) 0.7474(8) 0.1827 1.0000 Uiso H423 H -0.0131(8) 0.3107(14) 0.7974(8) 0.1827 1.0000 Uiso 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 0.0215(2) 0.0168(2) 0.0137(2) 0.00079(18) -0.00451(19) 0.00062(18) Cu2 0.0167(2) 0.0212(2) 0.0149(2) -0.00074(18) -0.00187(18) 0.00144(18) Cu3 0.0209(2) 0.0306(3) 0.0223(3) -0.0048(2) 0.0061(2) 0.0005(2) Cu4 0.0247(2) 0.0269(3) 0.0266(3) 0.0047(2) -0.0015(2) -0.0077(2) P1 0.0176(4) 0.0175(5) 0.0145(4) 0.0020(4) -0.0003(4) -0.0003(4) O1 0.0257(13) 0.0151(13) 0.0180(14) 0.001(1) 0.0006(12) -0.0003(11) O2 0.0182(12) 0.0262(15) 0.0225(15) -0.0045(12) 0.0007(12) -0.0012(11) O3 0.0260(14) 0.0240(15) 0.0203(14) 0.0030(12) 0.0040(12) 0.0083(12) O4 0.0248(14) 0.0273(16) 0.0175(14) 0.0035(12) -0.0001(12) -0.0025(12) N1 0.042(2) 0.028(2) 0.031(2) 0.0061(17) -0.0144(19) -0.0107(17) N2 0.034(2) 0.042(2) 0.0211(19) -0.0012(17) -0.0018(17) 0.0132(18) N3 0.0358(19) 0.0189(17) 0.0138(16) -0.0001(13) -0.0079(15) 0.0020(14) N4 0.0225(16) 0.0286(19) 0.0165(17) 0.0019(14) -0.0015(14) -0.0013(14) N5 0.0202(16) 0.037(2) 0.0210(18) 0.0059(15) -0.0008(15) 0.0015(15) N6 0.0206(15) 0.0278(19) 0.0210(17) -0.0048(14) -0.0041(14) 0.0008(14) N7 0.0272(17) 0.032(2) 0.0155(17) -0.0024(14) -0.0055(15) 0.0036(15) N8 0.0255(17) 0.029(2) 0.034(2) -0.0132(17) 0.0008(16) -0.0019(15) C1 0.047(3) 0.022(2) 0.017(2) -0.0031(16) -0.007(2) 0.0092(19) C2 0.061(3) 0.024(2) 0.021(2) -0.0048(18) -0.018(2) -0.000(2) C3 0.027(2) 0.068(4) 0.043(3) 0.017(3) -0.016(2) -0.010(2) C4 0.023(2) 0.098(5) 0.033(3) 0.010(3) -0.006(2) 0.018(3) C5 0.058(3) 0.028(2) 0.022(2) -0.0056(18) -0.015(2) 0.018(2) C6 0.053(3) 0.022(2) 0.016(2) -0.0009(16) -0.009(2) -0.002(2) C7 0.039(3) 0.057(3) 0.019(2) 0.009(2) 0.000(2) -0.000(2) C8 0.034(2) 0.034(2) 0.015(2) 0.0063(17) -0.0001(19) 0.0033(19) C9 0.027(2) 0.053(3) 0.028(2) 0.014(2) 0.008(2) 0.003(2) C10 0.024(2) 0.043(3) 0.030(3) 0.011(2) 0.0040(19) 0.0001(19) C11 0.019(2) 0.054(3) 0.039(3) 0.014(2) 0.004(2) -0.004(2) C12 0.0198(18) 0.033(3) 0.033(2) -0.0071(19) -0.0072(18) 0.0020(17) C13 0.027(2) 0.038(3) 0.022(2) -0.0031(19) -0.0104(18) 0.0075(19) C14 0.035(2) 0.031(2) 0.031(2) 0.0088(19) 0.003(2) 0.0027(19) C15 0.036(2) 0.023(2) 0.049(3) 0.000(2) 0.004(2) -0.0020(19) C16 0.035(2) 0.041(3) 0.036(3) -0.024(2) 0.003(2) -0.000(2) C17 0.028(2) 0.042(3) 0.034(3) -0.016(2) 0.004(2) 0.001(2) N21 0.042(2) 0.044(2) 0.024(2) 0.0018(18) 0.0065(19) -0.0009(19) N22 0.033(2) 0.027(2) 0.034(2) -0.0037(16) 0.0095(18) 0.0042(16) N23 0.033(2) 0.045(2) 0.035(2) -0.0084(19) 0.0094(19) 0.0030(18) N24 0.0201(17) 0.046(2) 0.041(2) -0.0071(19) 0.0091(17) -0.0011(17) N25 0.0248(17) 0.033(2) 0.038(2) -0.0045(17) 0.0031(17) -0.0067(16) N26 0.032(2) 0.040(2) 0.042(3) 0.005(2) -0.0035(19) -0.0109(18) N27 0.033(2) 0.033(2) 0.033(2) -0.0021(17) -0.0041(18) -0.0054(17) N28 0.042(2) 0.040(2) 0.042(3) 0.018(2) -0.000(2) -0.0185(19) C21 0.041(3) 0.063(4) 0.032(3) -0.013(3) 0.015(2) -0.005(3) C22 0.057(3) 0.058(4) 0.033(3) 0.002(3) 0.017(3) -0.010(3) C23 0.039(3) 0.061(4) 0.029(3) -0.014(2) -0.003(2) -0.000(2) C24 0.032(2) 0.044(3) 0.037(3) -0.009(2) 0.007(2) -0.007(2) C25 0.055(3) 0.026(2) 0.059(4) -0.003(2) 0.024(3) 0.005(2) C26 0.045(3) 0.043(3) 0.050(3) -0.007(3) 0.014(3) 0.015(2) C27 0.023(2) 0.059(4) 0.056(4) -0.014(3) 0.008(2) 0.005(2) C28 0.021(2) 0.061(3) 0.039(3) -0.006(2) 0.009(2) 0.003(2) C29 0.019(2) 0.062(4) 0.052(4) -0.004(3) 0.000(2) -0.006(2) C30 0.027(2) 0.046(3) 0.043(3) -0.005(2) 0.003(2) -0.008(2) C31 0.028(2) 0.050(3) 0.061(4) -0.008(3) -0.002(2) -0.017(2) C32 0.041(3) 0.039(3) 0.057(4) 0.001(3) -0.011(3) -0.013(2) C33 0.050(3) 0.043(3) 0.041(3) -0.011(2) -0.003(3) -0.010(3) C34 0.052(3) 0.035(3) 0.062(4) -0.001(3) -0.002(3) 0.009(2) C35 0.043(3) 0.049(3) 0.063(4) 0.022(3) -0.001(3) 0.000(3) C36 0.059(4) 0.055(4) 0.053(4) 0.025(3) -0.002(3) -0.025(3) C37 0.047(3) 0.073(4) 0.055(4) 0.028(3) -0.002(3) -0.026(3) O5 0.051(2) 0.059(2) 0.0264(19) 0.0127(17) 0.0041(17) 0.0021(19) N41 0.197(13) 0.231(13) 0.141(12) 0.026(11) 0.065(9) 0.109(11) C41 0.173(13) 0.186(11) 0.125(11) 0.01(1) 0.078(8) 0.104(11) C42 0.186(14) 0.220(16) 0.152(13) -0.003(12) 0.049(9) 0.100(13) Cl11 0.0432(6) 0.0325(6) 0.0311(6) -0.0076(5) -0.0150(5) 0.0028(5) O11 0.058(2) 0.049(2) 0.035(2) -0.0006(18) -0.0177(19) 0.0026(19) O12 0.066(3) 0.040(2) 0.068(3) 0.008(2) -0.023(2) -0.010(2) O13 0.048(2) 0.044(2) 0.047(2) -0.0102(18) -0.0128(19) 0.0052(17) O14 0.054(2) 0.068(3) 0.045(2) -0.026(2) -0.014(2) 0.012(2) Cl21 0.0409(17) 0.042(2) 0.0227(14) -0.0077(16) 0.0028(12) 0.0023(18) O21 0.064(9) 0.072(8) 0.031(6) -0.019(5) 0.011(5) 0.015(6) O22 0.059(6) 0.051(5) 0.077(7) -0.014(5) 0.018(5) -0.010(4) O23 0.077(8) 0.11(1) 0.044(6) 0.019(7) -0.001(6) 0.051(8) O24 0.074(9) 0.057(8) 0.086(12) -0.007(8) 0.033(8) -0.018(7) Cl22 0.0405(15) 0.058(2) 0.0218(13) -0.0109(16) 0.0069(11) -0.0041(18) O25 0.060(7) 0.067(7) 0.033(5) 0.018(4) 0.014(4) -0.008(6) O26 0.116(11) 0.165(15) 0.078(11) -0.04(1) -0.044(8) -0.06(1) O27 0.112(8) 0.064(5) 0.076(6) 0.026(5) 0.053(6) 0.032(5) O28 0.079(8) 0.081(9) 0.063(7) -0.016(6) 0.048(7) -0.002(6) Cl31 0.0420(16) 0.0307(18) 0.042(2) -0.0022(14) 0.0189(15) 0.0017(12) O31 0.047(6) 0.049(8) 0.117(11) -0.008(7) 0.027(6) 0.023(5) O32 0.051(4) 0.030(3) 0.064(5) 0.001(3) 0.019(4) -0.002(3) O33 0.175(12) 0.073(6) 0.045(5) 0.024(4) 0.046(7) -0.008(7) O34 0.038(4) 0.089(6) 0.116(9) 0.015(6) 0.011(4) -0.008(4) Cl32 0.059(3) 0.036(3) 0.048(5) -0.002(3) 0.019(3) 0.004(2) O35 0.091(14) 0.02(1) 0.05(1) -0.015(7) 0.031(9) -0.023(8) O36 0.182(18) 0.041(9) 0.047(8) 0.003(6) 0.025(12) 0.046(11) O37 0.063(9) 0.086(11) 0.066(8) -0.012(8) 0.006(6) -0.001(8) O38 0.051(7) 0.116(12) 0.091(12) -0.01(1) 0.020(8) -0.009(7) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 . O1 . 1.913(3) yes Cu1 . N1 . 2.111(4) yes Cu1 . N2 . 2.149(4) yes Cu1 . N3 . 2.072(4) yes Cu1 . N4 . 1.936(3) yes Cu2 . O2 . 1.923(3) yes Cu2 . N5 . 1.955(4) yes Cu2 . N6 . 2.092(3) yes Cu2 . N7 . 2.023(4) yes Cu2 . N8 . 2.196(4) yes Cu3 . O3 . 1.934(3) yes Cu3 . N21 . 2.234(4) yes Cu3 . N22 . 2.010(4) yes Cu3 . N23 . 2.109(4) yes Cu3 . N24 . 1.926(4) yes Cu4 . O4 . 1.924(3) yes Cu4 . N25 . 1.936(4) yes Cu4 . N26 . 2.083(4) yes Cu4 . N27 . 2.058(4) yes Cu4 . N28 . 2.212(4) yes P1 . O1 . 1.537(3) yes P1 . O2 . 1.523(3) yes P1 . O3 . 1.532(3) yes P1 . O4 . 1.551(3) yes N1 . C2 . 1.469(6) yes N1 . C3 . 1.494(7) yes N2 . C4 . 1.467(8) yes N2 . C5 . 1.472(6) yes N3 . C1 . 1.484(6) yes N3 . C6 . 1.480(6) yes N3 . C7 . 1.485(6) yes N4 . N5 . 1.348(5) yes N4 . C8 . 1.356(5) yes N5 . C10 . 1.347(6) yes N6 . C11 . 1.481(6) yes N6 . C12 . 1.478(6) yes N6 . C17 . 1.492(6) yes N7 . C13 . 1.491(5) yes N7 . C14 . 1.483(6) yes N8 . C15 . 1.469(7) yes N8 . C16 . 1.462(6) yes C1 . C2 . 1.504(7) yes C1 . H11 . 1.000 no C1 . H12 . 1.000 no C2 . H21 . 1.000 no C2 . H22 . 1.000 no C3 . C4 . 1.521(9) yes C3 . H31 . 1.000 no C3 . H32 . 1.000 no C4 . H41 . 1.000 no C4 . H42 . 1.000 no C5 . C6 . 1.509(7) yes C5 . H51 . 1.000 no C5 . H52 . 1.000 no C6 . H61 . 1.000 no C6 . H62 . 1.000 no C7 . C8 . 1.495(7) yes C7 . H71 . 1.000 no C7 . H72 . 1.000 no C8 . C9 . 1.384(7) yes C9 . C10 . 1.389(7) yes C9 . H91 . 1.000 no C10 . C11 . 1.486(7) yes C11 . H111 . 1.000 no C11 . H112 . 1.000 no C12 . C13 . 1.517(7) yes C12 . H121 . 1.000 no C12 . H122 . 1.000 no C13 . H131 . 1.000 no C13 . H132 . 1.000 no C14 . C15 . 1.510(7) yes C14 . H141 . 1.000 no C14 . H142 . 1.000 no C15 . H151 . 1.000 no C15 . H152 . 1.000 no C16 . C17 . 1.517(7) yes C16 . H161 . 1.000 no C16 . H162 . 1.000 no C17 . H171 . 1.000 no C17 . H172 . 1.000 no N21 . C22 . 1.475(7) yes N21 . C23 . 1.471(7) yes N22 . C24 . 1.493(7) yes N22 . C25 . 1.477(6) yes N23 . C21 . 1.476(7) yes N23 . C26 . 1.469(7) yes N23 . C27 . 1.498(7) yes N24 . N25 . 1.341(6) yes N24 . C28 . 1.343(6) yes N25 . C30 . 1.330(6) yes N26 . C31 . 1.494(7) yes N26 . C32 . 1.457(8) yes N26 . C37 . 1.483(7) yes N27 . C33 . 1.479(7) yes N27 . C34 . 1.485(7) yes N28 . C35 . 1.463(8) yes N28 . C36 . 1.479(7) yes C21 . C22 . 1.521(9) yes C21 . H211 . 1.000 no C21 . H212 . 1.000 no C22 . H221 . 1.000 no C22 . H222 . 1.000 no C23 . C24 . 1.516(8) yes C23 . H231 . 1.000 no C23 . H232 . 1.000 no C24 . H241 . 1.000 no C24 . H242 . 1.000 no C25 . C26 . 1.513(8) yes C25 . H251 . 1.000 no C25 . H252 . 1.000 no C26 . H261 . 1.000 no C26 . H262 . 1.000 no C27 . C28 . 1.495(8) yes C27 . H271 . 1.000 no C27 . H272 . 1.000 no C28 . C29 . 1.372(8) yes C29 . C30 . 1.390(8) yes C29 . H291 . 1.000 no C30 . C31 . 1.487(8) yes C31 . H311 . 1.000 no C31 . H312 . 1.000 no C32 . C33 . 1.482(8) yes C32 . H321 . 1.000 no C32 . H322 . 1.000 no C33 . H331 . 1.000 no C33 . H332 . 1.000 no C34 . C35 . 1.498(9) yes C34 . H341 . 1.000 no C34 . H342 . 1.000 no C35 . H351 . 1.000 no C35 . H352 . 1.000 no C36 . C37 . 1.519(9) yes C36 . H361 . 1.000 no C36 . H362 . 1.000 no C37 . H371 . 1.000 no C37 . H372 . 1.000 no N41 . C41 . 1.19(2) yes C41 . C42 . 1.50(2) yes C42 . H421 . 1.000 no C42 . H422 . 1.000 no C42 . H423 . 1.000 no Cl11 . O11 . 1.427(4) yes Cl11 . O12 . 1.424(4) yes Cl11 . O13 . 1.431(4) yes Cl11 . O14 . 1.425(4) yes Cl21 . O21 . 1.414(8) yes Cl21 . O22 . 1.408(7) yes Cl21 . O23 . 1.424(8) yes Cl21 . O24 . 1.426(9) yes Cl21 . Cl22 . 0.613(3) yes Cl21 . O25 . 1.319(11) yes Cl21 . O26 . 1.209(12) yes Cl21 . O27 . 2.019(8) yes Cl21 . O28 . 1.508(12) yes O21 . Cl22 . 1.419(12) yes O21 . O25 . 0.499(18) yes O22 . Cl22 . 2.013(8) yes O23 . Cl22 . 1.389(12) yes O23 . O26 . 0.58(2) yes O24 . Cl22 . 1.250(13) yes O24 . O28 . 0.38(3) yes Cl22 . O25 . 1.411(7) yes Cl22 . O26 . 1.422(8) yes Cl22 . O27 . 1.422(7) yes Cl22 . O28 . 1.427(8) yes Cl31 . O31 . 1.419(7) yes Cl31 . O32 . 1.421(7) yes Cl31 . O33 . 1.410(7) yes Cl31 . O34 . 1.421(7) yes Cl31 . Cl32 . 0.358(12) yes Cl31 . O35 . 1.334(17) yes Cl31 . O36 . 1.191(15) yes Cl31 . O37 . 1.715(14) yes Cl31 . O38 . 1.545(14) yes O31 . Cl32 . 1.490(16) yes O31 . O35 . 0.13(3) yes O32 . Cl32 . 1.611(14) yes O32 . O36 . 0.72(2) yes O33 . Cl32 . 1.070(13) yes O33 . O37 . 0.973(14) yes O33 . O38 . 1.390(16) yes O34 . Cl32 . 1.625(12) yes O34 . O36 . 1.68(2) yes O34 . O38 . 1.432(17) yes Cl32 . O35 . 1.420(9) yes Cl32 . O36 . 1.422(9) yes Cl32 . O37 . 1.416(9) yes Cl32 . O38 . 1.410(9) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 . Cu1 . N1 . 96.43(14) yes O1 . Cu1 . N2 . 97.49(13) yes N1 . Cu1 . N2 . 83.25(17) yes O1 . Cu1 . N3 . 178.16(13) yes N1 . Cu1 . N3 . 81.88(15) yes N2 . Cu1 . N3 . 83.07(15) yes O1 . Cu1 . N4 . 98.88(13) yes N1 . Cu1 . N4 . 144.91(17) yes N2 . Cu1 . N4 . 125.34(16) yes N3 . Cu1 . N4 . 82.17(15) yes O2 . Cu2 . N5 . 101.65(14) yes O2 . Cu2 . N6 . 162.74(13) yes N5 . Cu2 . N6 . 81.53(14) yes O2 . Cu2 . N7 . 90.85(13) yes N5 . Cu2 . N7 . 164.01(15) yes N6 . Cu2 . N7 . 83.62(14) yes O2 . Cu2 . N8 . 111.77(13) yes N5 . Cu2 . N8 . 101.35(16) yes N6 . Cu2 . N8 . 83.84(14) yes N7 . Cu2 . N8 . 82.85(15) yes O3 . Cu3 . N21 . 114.12(14) yes O3 . Cu3 . N22 . 92.91(14) yes N21 . Cu3 . N22 . 82.89(17) yes O3 . Cu3 . N23 . 161.81(15) yes N21 . Cu3 . N23 . 83.22(17) yes N22 . Cu3 . N23 . 83.51(16) yes O3 . Cu3 . N24 . 99.24(15) yes N21 . Cu3 . N24 . 101.98(18) yes N22 . Cu3 . N24 . 163.53(16) yes N23 . Cu3 . N24 . 81.48(17) yes O4 . Cu4 . N25 . 99.44(15) yes O4 . Cu4 . N26 . 173.89(16) yes N25 . Cu4 . N26 . 82.16(17) yes O4 . Cu4 . N27 . 97.80(14) yes N25 . Cu4 . N27 . 142.51(17) yes N26 . Cu4 . N27 . 84.20(17) yes O4 . Cu4 . N28 . 91.44(14) yes N25 . Cu4 . N28 . 130.33(18) yes N26 . Cu4 . N28 . 83.10(17) yes N27 . Cu4 . N28 . 81.96(18) yes O1 . P1 . O2 . 112.54(16) yes O1 . P1 . O3 . 110.48(16) yes O2 . P1 . O3 . 109.16(17) yes O1 . P1 . O4 . 106.52(16) yes O2 . P1 . O4 . 108.15(16) yes O3 . P1 . O4 . 109.92(16) yes Cu1 . O1 . P1 . 128.43(17) yes Cu2 . O2 . P1 . 129.48(18) yes Cu3 . O3 . P1 . 126.96(17) yes Cu4 . O4 . P1 . 120.95(17) yes Cu1 . N1 . C2 . 104.8(3) yes Cu1 . N1 . C3 . 109.4(3) yes C2 . N1 . C3 . 113.5(4) yes Cu1 . N2 . C4 . 102.4(3) yes Cu1 . N2 . C5 . 108.6(3) yes C4 . N2 . C5 . 115.3(4) yes Cu1 . N3 . C1 . 111.8(3) yes Cu1 . N3 . C6 . 103.4(3) yes C1 . N3 . C6 . 110.9(3) yes Cu1 . N3 . C7 . 109.0(3) yes C1 . N3 . C7 . 110.9(4) yes C6 . N3 . C7 . 110.6(4) yes Cu1 . N4 . N5 . 135.7(3) yes Cu1 . N4 . C8 . 116.3(3) yes N5 . N4 . C8 . 107.6(4) yes Cu2 . N5 . N4 . 134.1(3) yes Cu2 . N5 . C10 . 116.0(3) yes N4 . N5 . C10 . 108.7(3) yes Cu2 . N6 . C11 . 107.0(3) yes Cu2 . N6 . C12 . 103.4(2) yes C11 . N6 . C12 . 112.5(4) yes Cu2 . N6 . C17 . 109.0(3) yes C11 . N6 . C17 . 113.0(4) yes C12 . N6 . C17 . 111.3(4) yes Cu2 . N7 . C13 . 112.0(3) yes Cu2 . N7 . C14 . 104.8(3) yes C13 . N7 . C14 . 113.5(4) yes Cu2 . N8 . C15 . 107.0(3) yes Cu2 . N8 . C16 . 102.2(3) yes C15 . N8 . C16 . 114.6(4) yes N3 . C1 . C2 . 109.2(3) yes N3 . C1 . H11 . 109.4(2) no C2 . C1 . H11 . 109.8(3) no N3 . C1 . H12 . 109.5(2) no C2 . C1 . H12 . 109.5(3) no H11 . C1 . H12 . 109.467 no N1 . C2 . C1 . 109.8(4) yes N1 . C2 . H21 . 109.4(3) no C1 . C2 . H21 . 109.4(3) no N1 . C2 . H22 . 109.5(3) no C1 . C2 . H22 . 109.3(3) no H21 . C2 . H22 . 109.467 no N1 . C3 . C4 . 111.7(4) yes N1 . C3 . H31 . 108.5(3) no C4 . C3 . H31 . 109.3(3) no N1 . C3 . H32 . 109.1(3) no C4 . C3 . H32 . 108.8(3) no H31 . C3 . H32 . 109.467 no N2 . C4 . C3 . 112.1(4) yes N2 . C4 . H41 . 108.7(3) no C3 . C4 . H41 . 108.5(3) no N2 . C4 . H42 . 109.1(3) no C3 . C4 . H42 . 109.0(3) no H41 . C4 . H42 . 109.467 no N2 . C5 . C6 . 110.8(4) yes N2 . C5 . H51 . 109.2(3) no C6 . C5 . H51 . 109.3(2) no N2 . C5 . H52 . 109.1(2) no C6 . C5 . H52 . 109.0(2) no H51 . C5 . H52 . 109.467 no N3 . C6 . C5 . 111.6(4) yes N3 . C6 . H61 . 108.9(2) no C5 . C6 . H61 . 108.7(2) no N3 . C6 . H62 . 109.0(2) no C5 . C6 . H62 . 109.1(2) no H61 . C6 . H62 . 109.467 no N3 . C7 . C8 . 109.1(4) yes N3 . C7 . H71 . 109.5(3) no C8 . C7 . H71 . 109.6(3) no N3 . C7 . H72 . 109.6(2) no C8 . C7 . H72 . 109.5(3) no H71 . C7 . H72 . 109.466 no N4 . C8 . C7 . 116.7(4) yes N4 . C8 . C9 . 109.8(4) yes C7 . C8 . C9 . 133.1(4) yes C8 . C9 . C10 . 104.4(4) yes C8 . C9 . H91 . 128.1(3) no C10 . C9 . H91 . 127.5(3) no N5 . C10 . C9 . 109.4(4) yes N5 . C10 . C11 . 116.0(4) yes C9 . C10 . C11 . 134.5(4) yes N6 . C11 . C10 . 108.8(4) yes N6 . C11 . H111 . 109.9(2) no C10 . C11 . H111 . 109.4(3) no N6 . C11 . H112 . 109.5(3) no C10 . C11 . H112 . 109.9(3) no H111 . C11 . H112 . 109.467 no N6 . C12 . C13 . 110.3(4) yes N6 . C12 . H121 . 109.0(2) no C13 . C12 . H121 . 109.5(2) no N6 . C12 . H122 . 109.2(2) no C13 . C12 . H122 . 109.3(3) no H121 . C12 . H122 . 109.467 no N7 . C13 . C12 . 109.0(4) yes N7 . C13 . H131 . 109.7(2) no C12 . C13 . H131 . 109.8(2) no N7 . C13 . H132 . 109.4(2) no C12 . C13 . H132 . 109.6(3) no H131 . C13 . H132 . 109.466 no N7 . C14 . C15 . 110.8(4) yes N7 . C14 . H141 . 109.5(2) no C15 . C14 . H141 . 109.5(3) no N7 . C14 . H142 . 108.9(2) no C15 . C14 . H142 . 108.7(3) no H141 . C14 . H142 . 109.467 no N8 . C15 . C14 . 111.4(4) yes N8 . C15 . H151 . 109.0(2) no C14 . C15 . H151 . 108.9(3) no N8 . C15 . H152 . 109.0(2) no C14 . C15 . H152 . 109.0(3) no H151 . C15 . H152 . 109.466 no N8 . C16 . C17 . 112.1(4) yes N8 . C16 . H161 . 108.6(3) no C17 . C16 . H161 . 108.6(3) no N8 . C16 . H162 . 109.1(3) no C17 . C16 . H162 . 109.0(3) no H161 . C16 . H162 . 109.467 no N6 . C17 . C16 . 113.1(4) yes N6 . C17 . H171 . 108.9(2) no C16 . C17 . H171 . 108.7(3) no N6 . C17 . H172 . 108.1(2) no C16 . C17 . H172 . 108.4(3) no H171 . C17 . H172 . 109.466 no Cu3 . N21 . C22 . 101.3(3) yes Cu3 . N21 . C23 . 106.3(3) yes C22 . N21 . C23 . 115.5(4) yes Cu3 . N22 . C24 . 104.5(3) yes Cu3 . N22 . C25 . 111.8(3) yes C24 . N22 . C25 . 114.2(4) yes Cu3 . N23 . C21 . 109.1(3) yes Cu3 . N23 . C26 . 103.0(3) yes C21 . N23 . C26 . 112.4(4) yes Cu3 . N23 . C27 . 107.2(3) yes C21 . N23 . C27 . 112.2(4) yes C26 . N23 . C27 . 112.4(5) yes Cu3 . N24 . N25 . 133.4(3) yes Cu3 . N24 . C28 . 117.7(4) yes N25 . N24 . C28 . 108.2(4) yes Cu4 . N25 . N24 . 132.6(3) yes Cu4 . N25 . C30 . 117.2(4) yes N24 . N25 . C30 . 108.4(4) yes Cu4 . N26 . C31 . 108.9(3) yes Cu4 . N26 . C32 . 108.5(3) yes C31 . N26 . C32 . 113.2(5) yes Cu4 . N26 . C37 . 103.4(3) yes C31 . N26 . C37 . 108.7(5) yes C32 . N26 . C37 . 113.6(5) yes Cu4 . N27 . C33 . 103.1(3) yes Cu4 . N27 . C34 . 112.3(4) yes C33 . N27 . C34 . 112.8(4) yes Cu4 . N28 . C35 . 101.8(3) yes Cu4 . N28 . C36 . 107.2(3) yes C35 . N28 . C36 . 115.1(5) yes N23 . C21 . C22 . 114.0(4) yes N23 . C21 . H211 . 108.8(3) no C22 . C21 . H211 . 108.8(3) no N23 . C21 . H212 . 107.6(3) no C22 . C21 . H212 . 108.0(3) no H211 . C21 . H212 . 109.467 no N21 . C22 . C21 . 111.3(4) yes N21 . C22 . H221 . 109.2(3) no C21 . C22 . H221 . 108.4(3) no N21 . C22 . H222 . 108.9(3) no C21 . C22 . H222 . 109.5(3) no H221 . C22 . H222 . 109.466 no N21 . C23 . C24 . 110.6(4) yes N21 . C23 . H231 . 108.6(3) no C24 . C23 . H231 . 108.8(3) no N21 . C23 . H232 . 109.7(3) no C24 . C23 . H232 . 109.6(3) no H231 . C23 . H232 . 109.467 no N22 . C24 . C23 . 111.0(4) yes N22 . C24 . H241 . 109.5(2) no C23 . C24 . H241 . 108.9(3) no N22 . C24 . H242 . 109.2(3) no C23 . C24 . H242 . 108.7(3) no H241 . C24 . H242 . 109.468 no N22 . C25 . C26 . 110.2(4) yes N22 . C25 . H251 . 109.4(3) no C26 . C25 . H251 . 109.5(3) no N22 . C25 . H252 . 109.0(3) no C26 . C25 . H252 . 109.3(3) no H251 . C25 . H252 . 109.467 no N23 . C26 . C25 . 110.0(4) yes N23 . C26 . H261 . 109.7(3) no C25 . C26 . H261 . 109.2(3) no N23 . C26 . H262 . 109.2(3) no C25 . C26 . H262 . 109.4(3) no H261 . C26 . H262 . 109.466 no N23 . C27 . C28 . 109.9(4) yes N23 . C27 . H271 . 109.3(3) no C28 . C27 . H271 . 109.6(3) no N23 . C27 . H272 . 109.2(3) no C28 . C27 . H272 . 109.4(3) no H271 . C27 . H272 . 109.467 no N24 . C28 . C27 . 116.3(4) yes N24 . C28 . C29 . 109.6(5) yes C27 . C28 . C29 . 134.0(5) yes C28 . C29 . C30 . 104.2(4) yes C28 . C29 . H291 . 128.1(3) no C30 . C29 . H291 . 127.7(3) no N25 . C30 . C29 . 109.6(5) yes N25 . C30 . C31 . 115.9(5) yes C29 . C30 . C31 . 134.4(4) yes N26 . C31 . C30 . 109.0(4) yes N26 . C31 . H311 . 109.6(3) no C30 . C31 . H311 . 110.6(3) no N26 . C31 . H312 . 109.3(3) no C30 . C31 . H312 . 108.9(3) no H311 . C31 . H312 . 109.468 no N26 . C32 . C33 . 112.4(4) yes N26 . C32 . H321 . 108.3(3) no C33 . C32 . H321 . 108.5(3) no N26 . C32 . H322 . 109.1(3) no C33 . C32 . H322 . 109.1(3) no H321 . C32 . H322 . 109.467 no N27 . C33 . C32 . 111.1(5) yes N27 . C33 . H331 . 108.7(3) no C32 . C33 . H331 . 109.1(3) no N27 . C33 . H332 . 109.2(3) no C32 . C33 . H332 . 109.3(3) no H331 . C33 . H332 . 109.467 no N27 . C34 . C35 . 111.3(5) yes N27 . C34 . H341 . 108.8(3) no C35 . C34 . H341 . 109.8(3) no N27 . C34 . H342 . 109.0(3) no C35 . C34 . H342 . 108.5(3) no H341 . C34 . H342 . 109.467 no N28 . C35 . C34 . 112.7(5) yes N28 . C35 . H351 . 108.0(3) no C34 . C35 . H351 . 107.8(3) no N28 . C35 . H352 . 109.4(3) no C34 . C35 . H352 . 109.3(3) no H351 . C35 . H352 . 109.467 no N28 . C36 . C37 . 111.0(5) yes N28 . C36 . H361 . 108.8(4) no C37 . C36 . H361 . 109.5(4) no N28 . C36 . H362 . 109.5(3) no C37 . C36 . H362 . 108.6(3) no H361 . C36 . H362 . 109.465 no N26 . C37 . C36 . 112.4(5) yes N26 . C37 . H371 . 108.5(3) no C36 . C37 . H371 . 108.7(3) no N26 . C37 . H372 . 109.1(4) no C36 . C37 . H372 . 108.8(4) no H371 . C37 . H372 . 109.466 no N41 . C41 . C42 . 176.6(14) yes C41 . C42 . H421 . 107.5(11) no C41 . C42 . H422 . 110.0(8) no H421 . C42 . H422 . 109.476 no C41 . C42 . H423 . 110.9(8) no H421 . C42 . H423 . 109.475 no H422 . C42 . H423 . 109.476 no O11 . Cl11 . O12 . 109.5(2) yes O11 . Cl11 . O13 . 109.5(2) yes O12 . Cl11 . O13 . 108.9(2) yes O11 . Cl11 . O14 . 108.7(3) yes O12 . Cl11 . O14 . 110.4(3) yes O13 . Cl11 . O14 . 109.9(2) yes O21 . Cl21 . O22 . 109.2(7) yes O21 . Cl21 . O23 . 111.7(7) yes O22 . Cl21 . O23 . 109.4(6) yes O21 . Cl21 . O24 . 109.6(7) yes O22 . Cl21 . O24 . 108.3(7) yes O23 . Cl21 . O24 . 108.6(7) yes O21 . Cl21 . Cl22 . 77.9(9) yes O22 . Cl21 . Cl22 . 169.1(9) yes O23 . Cl21 . Cl22 . 74.3(9) yes O24 . Cl21 . Cl22 . 61.0(10) yes O21 . Cl21 . O25 . 20.7(8) yes O22 . Cl21 . O25 . 98.5(7) yes O23 . Cl21 . O25 . 132.3(8) yes O24 . Cl21 . O25 . 97.7(10) yes Cl22 . Cl21 . O25 . 85.6(8) yes O21 . Cl21 . O26 . 112.2(11) yes O22 . Cl21 . O26 . 87.7(8) yes O23 . Cl21 . O26 . 23.7(9) yes O24 . Cl21 . O26 . 126.6(12) yes Cl22 . Cl21 . O26 . 97.2(10) yes O21 . Cl21 . O27 . 74.2(7) yes O22 . Cl21 . O27 . 176.0(6) yes O23 . Cl21 . O27 . 67.1(7) yes O24 . Cl21 . O27 . 71.9(7) yes Cl22 . Cl21 . O27 . 11.0(6) yes O21 . Cl21 . O28 . 123.7(10) yes O22 . Cl21 . O28 . 98.5(7) yes O23 . Cl21 . O28 . 103.1(10) yes O24 . Cl21 . O28 . 14.5(11) yes Cl22 . Cl21 . O28 . 70.6(9) yes O25 . Cl21 . O26 . 130.8(10) yes O25 . Cl21 . O27 . 85.4(6) yes O26 . Cl21 . O27 . 89.0(7) yes O25 . Cl21 . O28 . 110.2(8) yes O26 . Cl21 . O28 . 117.0(9) yes O27 . Cl21 . O28 . 80.9(6) yes Cl21 . O21 . Cl22 . 25.0(2) yes Cl21 . O21 . O25 . 68.8(17) yes Cl22 . O21 . O25 . 78.9(17) yes Cl21 . O22 . Cl22 . 3.3(3) yes Cl21 . O23 . Cl22 . 25.1(2) yes Cl21 . O23 . O26 . 56.9(14) yes Cl22 . O23 . O26 . 81.4(15) yes Cl21 . O24 . Cl22 . 25.4(2) yes Cl21 . O24 . O28 . 95.2(31) yes Cl22 . O24 . O28 . 110.4(35) yes Cl21 . Cl22 . O21 . 77.1(8) yes Cl21 . Cl22 . O22 . 7.6(6) yes O21 . Cl22 . O22 . 82.2(6) yes Cl21 . Cl22 . O23 . 80.6(9) yes O21 . Cl22 . O23 . 113.5(8) yes O22 . Cl22 . O23 . 83.4(6) yes Cl21 . Cl22 . O24 . 93.5(10) yes O21 . Cl22 . O24 . 120.7(10) yes O22 . Cl22 . O24 . 86.1(7) yes O23 . Cl22 . O24 . 122.5(9) yes Cl21 . Cl22 . O25 . 68.7(8) yes O21 . Cl22 . O25 . 20.3(7) yes O22 . Cl22 . O25 . 71.8(6) yes O23 . Cl22 . O25 . 127.2(9) yes O24 . Cl22 . O25 . 101.8(11) yes Cl21 . Cl22 . O26 . 57.4(9) yes O21 . Cl22 . O26 . 100.2(10) yes O22 . Cl22 . O26 . 61.1(7) yes O23 . Cl22 . O26 . 23.7(9) yes O24 . Cl22 . O26 . 123.5(12) yes Cl21 . Cl22 . O27 . 164.3(9) yes O21 . Cl22 . O27 . 97.0(7) yes O22 . Cl22 . O27 . 170.9(6) yes O23 . Cl22 . O27 . 88.7(7) yes O24 . Cl22 . O27 . 101.9(9) yes Cl21 . Cl22 . O28 . 85.5(9) yes O21 . Cl22 . O28 . 129.8(9) yes O22 . Cl22 . O28 . 77.9(7) yes O23 . Cl22 . O28 . 109.3(10) yes O24 . Cl22 . O28 . 14.4(12) yes O25 . Cl22 . O26 . 108.4(7) yes O25 . Cl22 . O27 . 110.1(6) yes O26 . Cl22 . O27 . 110.4(7) yes O25 . Cl22 . O28 . 109.7(7) yes O26 . Cl22 . O28 . 109.1(7) yes O27 . Cl22 . O28 . 109.1(7) yes Cl21 . O25 . O21 . 90.6(20) yes Cl21 . O25 . Cl22 . 25.7(2) yes O21 . O25 . Cl22 . 80.8(19) yes Cl21 . O26 . O23 . 99.5(18) yes Cl21 . O26 . Cl22 . 25.3(2) yes O23 . O26 . Cl22 . 74.9(16) yes Cl21 . O27 . Cl22 . 4.7(3) yes Cl21 . O28 . O24 . 70.4(25) yes Cl21 . O28 . Cl22 . 23.9(2) yes O24 . O28 . Cl22 . 55.2(27) yes O31 . Cl31 . O32 . 109.4(6) yes O31 . Cl31 . O33 . 110.3(6) yes O32 . Cl31 . O33 . 110.1(6) yes O31 . Cl31 . O34 . 109.2(6) yes O32 . Cl31 . O34 . 107.8(5) yes O33 . Cl31 . O34 . 109.9(6) yes O31 . Cl31 . Cl32 . 94.4(25) yes O32 . Cl31 . Cl32 . 116.0(24) yes O33 . Cl31 . Cl32 . 16.0(23) yes O34 . Cl31 . Cl32 . 118.9(23) yes O31 . Cl31 . O35 . 4.2(13) yes O32 . Cl31 . O35 . 111.5(10) yes O33 . Cl31 . O35 . 112.2(11) yes O34 . Cl31 . O35 . 105.0(10) yes Cl32 . Cl31 . O35 . 96.4(26) yes O31 . Cl31 . O36 . 131.4(12) yes O32 . Cl31 . O36 . 30.5(10) yes O33 . Cl31 . O36 . 110.8(10) yes O34 . Cl31 . O36 . 79.5(12) yes Cl32 . Cl31 . O36 . 123.9(29) yes O31 . Cl31 . O37 . 94.9(9) yes O32 . Cl31 . O37 . 87.9(7) yes O33 . Cl31 . O37 . 34.6(6) yes O34 . Cl31 . O37 . 143.9(7) yes Cl32 . Cl31 . O37 . 30.0(21) yes O31 . Cl31 . O38 . 108.9(9) yes O32 . Cl31 . O38 . 141.7(8) yes O33 . Cl31 . O38 . 55.9(7) yes O34 . Cl31 . O38 . 57.6(6) yes Cl32 . Cl31 . O38 . 61.6(22) yes O35 . Cl31 . O36 . 131.7(11) yes O35 . Cl31 . O37 . 98.5(10) yes O36 . Cl31 . O37 . 104.6(10) yes O35 . Cl31 . O38 . 106.6(10) yes O36 . Cl31 . O38 . 115.1(11) yes O37 . Cl31 . O38 . 89.8(7) yes Cl31 . O31 . Cl32 . 13.9(5) yes Cl31 . O31 . O35 . 47.9(98) yes Cl32 . O31 . O35 . 55.7(96) yes Cl31 . O32 . Cl32 . 11.5(5) yes Cl31 . O32 . O36 . 56.8(13) yes Cl32 . O32 . O36 . 62.0(12) yes Cl31 . O33 . Cl32 . 5.3(7) yes Cl31 . O33 . O37 . 90.2(10) yes Cl32 . O33 . O37 . 87.6(11) yes Cl31 . O33 . O38 . 67.0(7) yes Cl32 . O33 . O38 . 68.5(8) yes O37 . O33 . O38 . 154.1(14) yes Cl31 . O34 . Cl32 . 11.1(5) yes Cl31 . O34 . O36 . 44.2(6) yes Cl32 . O34 . O36 . 50.9(6) yes Cl31 . O34 . O38 . 65.5(6) yes Cl32 . O34 . O38 . 54.5(5) yes O36 . O34 . O38 . 95.9(8) yes Cl31 . Cl32 . O31 . 71.7(23) yes Cl31 . Cl32 . O32 . 52.5(21) yes O31 . Cl32 . O32 . 96.7(8) yes Cl31 . Cl32 . O33 . 158.6(30) yes O31 . Cl32 . O33 . 129.5(12) yes O32 . Cl32 . O33 . 118.5(11) yes Cl31 . Cl32 . O34 . 49.9(20) yes O31 . Cl32 . O34 . 95.9(9) yes O32 . Cl32 . O34 . 90.4(7) yes O33 . Cl32 . O34 . 117.2(11) yes Cl31 . Cl32 . O35 . 69.1(25) yes O31 . Cl32 . O35 . 4.4(12) yes O32 . Cl32 . O35 . 97.3(9) yes O33 . Cl32 . O35 . 131.9(11) yes O34 . Cl32 . O35 . 91.6(9) yes Cl31 . Cl32 . O36 . 44.0(24) yes O31 . Cl32 . O36 . 109.6(11) yes O32 . Cl32 . O36 . 26.6(8) yes O33 . Cl32 . O36 . 118.0(11) yes O34 . Cl32 . O36 . 66.5(9) yes Cl31 . Cl32 . O37 . 142.8(26) yes O31 . Cl32 . O37 . 105.8(11) yes O32 . Cl32 . O37 . 92.3(9) yes O33 . Cl32 . O37 . 43.3(7) yes O34 . Cl32 . O37 . 157.6(9) yes Cl31 . Cl32 . O38 . 105.5(24) yes O31 . Cl32 . O38 . 112.6(11) yes O32 . Cl32 . O38 . 136.0(9) yes O33 . Cl32 . O38 . 66.6(9) yes O34 . Cl32 . O38 . 55.8(8) yes O35 . Cl32 . O36 . 108.4(7) yes O35 . Cl32 . O37 . 110.1(7) yes O36 . Cl32 . O37 . 109.8(8) yes O35 . Cl32 . O38 . 109.6(7) yes O36 . Cl32 . O38 . 109.7(8) yes O37 . Cl32 . O38 . 109.3(7) yes Cl31 . O35 . O31 . 127.9(108) yes Cl31 . O35 . Cl32 . 14.5(5) yes O31 . O35 . Cl32 . 119.9(105) yes Cl31 . O36 . O32 . 92.7(18) yes Cl31 . O36 . O34 . 56.3(9) yes O32 . O36 . O34 . 142.8(21) yes Cl31 . O36 . Cl32 . 12.1(6) yes O32 . O36 . Cl32 . 91.4(16) yes O34 . O36 . Cl32 . 62.6(7) yes Cl31 . O37 . O33 . 55.3(8) yes Cl31 . O37 . Cl32 . 7.3(5) yes O33 . O37 . Cl32 . 49.0(8) yes Cl31 . O38 . O33 . 57.1(6) yes Cl31 . O38 . O34 . 56.9(6) yes O33 . O38 . O34 . 110.4(10) yes Cl31 . O38 . Cl32 . 12.9(5) yes O33 . O38 . Cl32 . 44.9(6) yes O34 . O38 . Cl32 . 69.8(7) yes