data_5GP _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C41 H32 Cu N4 O, C H Cl3 ' _chemical_formula_sum 'C42 H33 Cl3 Cu N4 O' _chemical_formula_weight 779.61 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_Hall '-P 1 ' _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.6453(8) _cell_length_b 11.2802(10) _cell_length_c 21.863(2) _cell_angle_alpha 79.320(6) _cell_angle_beta 85.260(6) _cell_angle_gamma 70.830(9) _cell_volume 1749.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 90.0(5) _cell_measurement_reflns_used 4097 _cell_measurement_theta_min 4.1 _cell_measurement_theta_max 68.2 _exptl_crystal_description 'lath' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.480 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 802 _exptl_absorpt_coefficient_mu 3.313 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.417 _exptl_absorpt_correction_T_max 0.937 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90.0(5) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15861 _diffrn_reflns_av_R_equivalents 0.039 _diffrn_reflns_av_sigmaI/netI 0.0462 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.0 _diffrn_reflns_theta_max 68.7 _reflns_number_total 6194 _reflns_number_gt 4817 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker (2006) Apex-II' _computing_cell_refinement 'Bruker (2006) Apex-II ' _computing_data_reduction 'Bruker (2006) Apex-II ' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material 'Bruker SHELXTL (Sheldrick, 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^)+(0.0643P)^2^+0.6862P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6194 _refine_ls_number_parameters 433 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.0628 _refine_ls_R_factor_gt 0.0499 _refine_ls_wR_factor_ref 0.1341 _refine_ls_wR_factor_gt 0.1279 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.100 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.09457(6) 0.31821(4) 0.313917(17) 0.03468(15) Uani 1 1 d . . . O1 O 0.1169(3) 0.2374(2) 0.11745(9) 0.0483(6) Uani 1 1 d . A . N1 N -0.0926(3) 0.3739(2) 0.37564(10) 0.0355(5) Uani 1 1 d . . . N2 N 0.2427(3) 0.2493(2) 0.38644(10) 0.0339(5) Uani 1 1 d . . . N3 N 0.3052(4) 0.2529(2) 0.26115(10) 0.0374(6) Uani 1 1 d . . . N4 N -0.0830(4) 0.3947(2) 0.24858(10) 0.0383(6) Uani 1 1 d . A . C1 C -0.2722(4) 0.4527(3) 0.37171(12) 0.0347(6) Uani 1 1 d . . . C2 C -0.3279(4) 0.4873(3) 0.43165(12) 0.0361(6) Uani 1 1 d . . . H2 H -0.4460 0.5409 0.4430 0.043 Uiso 1 1 calc R . . C3 C -0.1785(4) 0.4283(3) 0.47002(12) 0.0353(6) Uani 1 1 d . . . H3 H -0.1746 0.4335 0.5127 0.042 Uiso 1 1 calc R . . C4 C -0.0332(4) 0.3590(3) 0.43402(12) 0.0352(6) Uani 1 1 d . . . C5 C 0.1625(4) 0.2883(3) 0.43987(12) 0.0332(6) Uani 1 1 d . . . C6 C 0.3023(4) 0.2600(3) 0.48403(12) 0.0360(7) Uani 1 1 d . . . H6 H 0.2846 0.2768 0.5255 0.043 Uiso 1 1 calc R . . C7 C 0.4691(4) 0.2031(3) 0.45544(12) 0.0355(6) Uani 1 1 d . . . H7 H 0.5876 0.1737 0.4736 0.043 Uiso 1 1 calc R . . C8 C 0.4305(4) 0.1968(3) 0.39342(12) 0.0344(6) Uani 1 1 d . . . C9 C 0.5462(4) 0.1540(2) 0.34297(12) 0.0342(6) Uani 1 1 d . . . C10 C 0.4829(4) 0.1745(3) 0.28138(12) 0.0364(7) Uani 1 1 d . . . C11 C 0.5797(5) 0.1186(3) 0.22997(13) 0.0392(7) Uani 1 1 d . . . H11 H 0.7024 0.0609 0.2301 0.047 Uiso 1 1 calc R . . C12 C 0.4637(5) 0.1631(3) 0.18020(13) 0.0442(7) Uani 1 1 d . . . H12 H 0.4914 0.1429 0.1395 0.053 Uiso 1 1 calc R . . C13 C 0.2963(5) 0.2445(3) 0.20112(13) 0.0393(7) Uani 1 1 d . A . C14 C 0.1304(5) 0.3174(3) 0.15995(13) 0.0446(8) Uani 1 1 d D . . C15 C -0.0570(5) 0.3685(3) 0.19069(13) 0.0446(7) Uani 1 1 d . A . C16 C -0.2298(6) 0.4042(4) 0.16119(15) 0.0626(10) Uani 1 1 d . . . H16 H -0.2481 0.3936 0.1203 0.075 Uiso 1 1 calc R A . C17 C -0.3638(5) 0.4561(4) 0.20207(14) 0.0547(9) Uani 1 1 d . A . H17 H -0.4931 0.4894 0.1949 0.066 Uiso 1 1 calc R . . C18 C -0.2744(5) 0.4515(3) 0.25808(13) 0.0413(7) Uani 1 1 d . . . C19 C -0.3621(4) 0.4873(3) 0.31383(13) 0.0369(7) Uani 1 1 d . A . C20 C 0.7441(4) 0.0840(3) 0.35510(12) 0.0351(6) Uani 1 1 d . . . C21 C 0.7973(5) -0.0103(3) 0.40817(13) 0.0396(7) Uani 1 1 d . . . H21 H 0.7051 -0.0284 0.4367 0.048 Uiso 1 1 calc R . . C22 C 0.9824(4) -0.0771(3) 0.41931(13) 0.0406(7) Uani 1 1 d . . . H22 H 1.0151 -0.1393 0.4558 0.049 Uiso 1 1 calc R . . C23 C 1.1216(5) -0.0550(3) 0.37816(13) 0.0395(7) Uani 1 1 d . . . C24 C 1.0674(5) 0.0382(3) 0.32562(13) 0.0399(7) Uani 1 1 d . . . H24 H 1.1596 0.0546 0.2966 0.048 Uiso 1 1 calc R . . C25 C 0.8844(4) 0.1071(3) 0.31456(13) 0.0384(7) Uani 1 1 d . . . H25 H 0.8531 0.1715 0.2788 0.046 Uiso 1 1 calc R . . C26 C 1.3229(5) -0.1276(3) 0.38956(15) 0.0492(8) Uani 1 1 d . . . H26A H 1.3863 -0.1473 0.3501 0.074 Uiso 1 1 calc R . . H26B H 1.3340 -0.2070 0.4186 0.074 Uiso 1 1 calc R . . H26C H 1.3796 -0.0759 0.4075 0.074 Uiso 1 1 calc R . . C27A C 0.1952(8) 0.4190(8) 0.1156(4) 0.0463(19) Uiso 0.529(6) 1 d PD A 1 C28A C 0.2725(9) 0.4075(7) 0.0584(3) 0.0533(18) Uiso 0.529(6) 1 d PD A 1 H28A H 0.2936 0.3296 0.0437 0.064 Uiso 0.529(6) 1 calc PR A 1 C29A C 0.3228(10) 0.5045(7) 0.0199(4) 0.059(2) Uiso 0.529(6) 1 d PD A 1 H29A H 0.3753 0.4916 -0.0202 0.071 Uiso 0.529(6) 1 calc PR A 1 C30A C 0.2985(11) 0.6165(7) 0.0385(3) 0.0543(18) Uiso 0.529(6) 1 d PD A 1 C31A C 0.2382(12) 0.6252(9) 0.0986(4) 0.050(3) Uiso 0.529(6) 1 d PD A 1 H31A H 0.2466 0.6979 0.1126 0.060 Uiso 0.529(6) 1 calc PR A 1 C32A C 0.1615(13) 0.5411(10) 0.1462(5) 0.050(3) Uiso 0.529(6) 1 d PD A 1 H32A H 0.1058 0.5572 0.1856 0.060 Uiso 0.529(6) 1 calc PR A 1 C33A C 0.3426(14) 0.7269(10) -0.0044(4) 0.073(3) Uani 0.529(6) 1 d PD A 1 H33A H 0.3520 0.7884 0.0204 0.109 Uiso 0.529(6) 1 calc PR A 1 H33B H 0.2436 0.7688 -0.0345 0.109 Uiso 0.529(6) 1 calc PR A 1 H33C H 0.4604 0.6944 -0.0267 0.109 Uiso 0.529(6) 1 calc PR A 1 C27B C 0.1537(6) 0.4416(7) 0.1208(3) 0.0325(18) Uiso 0.471(6) 1 d PD A 2 C28B C 0.1287(10) 0.4624(7) 0.0566(4) 0.052(2) Uiso 0.471(6) 1 d PD A 2 H28B H 0.0965 0.4030 0.0379 0.062 Uiso 0.471(6) 1 calc PR A 2 C29B C 0.1523(12) 0.5736(8) 0.0201(4) 0.067(2) Uiso 0.471(6) 1 d PD A 2 H29B H 0.1306 0.5913 -0.0233 0.080 Uiso 0.471(6) 1 calc PR A 2 C30B C 0.2072(10) 0.6577(7) 0.0475(3) 0.0375(16) Uiso 0.471(6) 1 d PD A 2 C31B C 0.2051(12) 0.6418(9) 0.1112(4) 0.042(2) Uiso 0.471(6) 1 d PD A 2 H31B H 0.2090 0.7055 0.1336 0.051 Uiso 0.471(6) 1 calc PR A 2 C32B C 0.1967(13) 0.5230(9) 0.1396(5) 0.040(3) Uiso 0.471(6) 1 d PD A 2 H32B H 0.2313 0.5009 0.1820 0.048 Uiso 0.471(6) 1 calc PR A 2 C33B C 0.2332(12) 0.7737(9) 0.0076(4) 0.052(2) Uani 0.471(6) 1 d PD A 2 H33D H 0.2820 0.7540 -0.0335 0.079 Uiso 0.471(6) 1 calc PR A 2 H33E H 0.3208 0.8012 0.0272 0.079 Uiso 0.471(6) 1 calc PR A 2 H33F H 0.1139 0.8420 0.0031 0.079 Uiso 0.471(6) 1 calc PR A 2 C34 C 0.0763(6) 0.1248(4) 0.14642(15) 0.0571(9) Uani 1 1 d . . . H34A H 0.1689 0.0761 0.1778 0.086 Uiso 1 1 calc R A . H34B H 0.0790 0.0727 0.1149 0.086 Uiso 1 1 calc R . . H34C H -0.0470 0.1483 0.1664 0.086 Uiso 1 1 calc R . . C35 C -0.5617(5) 0.5638(3) 0.31193(13) 0.0400(7) Uani 1 1 d . . . C36 C -0.6288(5) 0.6704(3) 0.26584(14) 0.0439(7) Uani 1 1 d . A . H36 H -0.5441 0.6972 0.2369 0.053 Uiso 1 1 calc R . . C37 C -0.8154(5) 0.7374(3) 0.26147(14) 0.0443(7) Uani 1 1 d . . . H37 H -0.8569 0.8095 0.2297 0.053 Uiso 1 1 calc R A . C38 C -0.9434(5) 0.7008(3) 0.30299(14) 0.0402(7) Uani 1 1 d . A . C39 C -0.8769(5) 0.5973(3) 0.35011(13) 0.0404(7) Uani 1 1 d . . . H39 H -0.9616 0.5723 0.3798 0.049 Uiso 1 1 calc R A . C40 C -0.6895(4) 0.5300(3) 0.35471(13) 0.0380(7) Uani 1 1 d . A . H40 H -0.6478 0.4599 0.3875 0.046 Uiso 1 1 calc R . . C41 C -1.1489(5) 0.7698(3) 0.29691(16) 0.0495(8) Uani 1 1 d . . . H41A H -1.2178 0.7139 0.3183 0.074 Uiso 1 1 calc R A . H41B H -1.1801 0.7932 0.2528 0.074 Uiso 1 1 calc R . . H41C H -1.1820 0.8468 0.3157 0.074 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0563(3) 0.0346(2) 0.0179(2) 0.00145(15) -0.00546(16) -0.0230(2) O1 0.0731(15) 0.0591(14) 0.0231(10) -0.0055(9) -0.0035(10) -0.0352(12) N1 0.0523(15) 0.0348(12) 0.0229(11) 0.0024(9) -0.0050(10) -0.0217(12) N2 0.0553(15) 0.0298(12) 0.0211(11) -0.0001(9) -0.0041(10) -0.0212(11) N3 0.0585(15) 0.0362(13) 0.0210(11) 0.0014(9) -0.0041(10) -0.0226(12) N4 0.0625(17) 0.0341(12) 0.0208(11) 0.0041(9) -0.0044(10) -0.0226(12) C1 0.0523(17) 0.0316(14) 0.0265(13) 0.0007(11) -0.0032(12) -0.0244(14) C2 0.0535(17) 0.0321(14) 0.0278(14) 0.0000(11) -0.0038(12) -0.0226(14) C3 0.0579(18) 0.0345(14) 0.0191(12) -0.0025(11) -0.0003(12) -0.0236(14) C4 0.0573(18) 0.0331(14) 0.0209(12) 0.0046(11) -0.0041(12) -0.0262(14) C5 0.0545(17) 0.0298(14) 0.0219(13) 0.0017(10) -0.0038(11) -0.0247(13) C6 0.0624(19) 0.0330(14) 0.0177(12) -0.0002(10) -0.0052(12) -0.0230(14) C7 0.0556(18) 0.0306(14) 0.0225(13) 0.0016(11) -0.0053(12) -0.0191(13) C8 0.0551(18) 0.0281(13) 0.0242(13) 0.0023(10) -0.0046(12) -0.0216(13) C9 0.0569(18) 0.0258(13) 0.0250(13) 0.0010(10) -0.0013(12) -0.0228(13) C10 0.0571(18) 0.0318(14) 0.0250(13) 0.0029(11) -0.0018(12) -0.0247(14) C11 0.0590(19) 0.0365(15) 0.0279(14) -0.0048(12) 0.0017(13) -0.0240(15) C12 0.069(2) 0.0470(18) 0.0223(14) -0.0049(12) -0.0024(13) -0.0265(17) C13 0.0615(19) 0.0408(16) 0.0232(13) 0.0004(12) -0.0020(13) -0.0297(15) C14 0.068(2) 0.0517(18) 0.0216(13) -0.0049(12) -0.0049(13) -0.0287(17) C15 0.068(2) 0.0436(17) 0.0236(14) -0.0008(12) -0.0093(13) -0.0199(16) C16 0.081(3) 0.078(3) 0.0263(16) -0.0084(16) -0.0170(17) -0.020(2) C17 0.066(2) 0.069(2) 0.0277(16) -0.0091(15) -0.0125(15) -0.0172(19) C18 0.063(2) 0.0383(16) 0.0261(14) 0.0023(12) -0.0084(13) -0.0234(15) C19 0.0566(18) 0.0320(14) 0.0270(14) 0.0009(11) -0.0078(12) -0.0225(14) C20 0.0593(18) 0.0287(14) 0.0241(13) -0.0035(11) -0.0025(12) -0.0234(13) C21 0.0616(19) 0.0339(15) 0.0268(14) 0.0007(11) -0.0023(13) -0.0226(15) C22 0.0592(19) 0.0335(15) 0.0313(15) 0.0009(12) -0.0085(13) -0.0194(14) C23 0.0584(19) 0.0356(15) 0.0303(14) -0.0038(12) -0.0072(13) -0.0225(14) C24 0.0578(19) 0.0397(16) 0.0310(15) -0.0019(12) -0.0014(13) -0.0293(15) C25 0.0620(19) 0.0312(14) 0.0269(14) -0.0013(11) -0.0027(13) -0.0233(14) C26 0.059(2) 0.054(2) 0.0364(16) -0.0019(14) -0.0106(14) -0.0224(17) C33A 0.081(6) 0.082(7) 0.059(5) 0.030(5) -0.029(5) -0.047(6) C33B 0.044(5) 0.066(6) 0.041(4) 0.012(4) 0.001(4) -0.021(4) C34 0.087(3) 0.067(2) 0.0364(17) -0.0103(16) 0.0026(17) -0.050(2) C35 0.0623(19) 0.0345(15) 0.0284(14) -0.0003(12) -0.0099(13) -0.0233(15) C36 0.062(2) 0.0403(16) 0.0323(15) 0.0064(13) -0.0059(14) -0.0259(16) C37 0.066(2) 0.0353(16) 0.0326(15) 0.0042(12) -0.0091(14) -0.0212(15) C38 0.0592(19) 0.0316(15) 0.0360(15) -0.0068(12) -0.0071(13) -0.0207(14) C39 0.0596(19) 0.0385(16) 0.0322(15) -0.0038(12) -0.0024(13) -0.0287(15) C40 0.0603(19) 0.0299(14) 0.0289(14) 0.0049(11) -0.0090(13) -0.0244(14) C41 0.060(2) 0.0408(17) 0.0477(18) -0.0036(14) -0.0083(15) -0.0172(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 N2 1.914(2) . ? Cu1 N1 1.915(2) . ? Cu1 N3 1.923(3) . ? Cu1 N4 1.929(2) . ? O1 C34 1.428(4) . ? O1 C14 1.441(4) . ? N1 C4 1.353(3) . ? N1 C1 1.369(4) . ? N2 C5 1.353(4) . ? N2 C8 1.371(4) . ? N3 C13 1.342(4) . ? N3 C10 1.410(4) . ? N4 C15 1.337(4) . ? N4 C18 1.407(4) . ? C1 C19 1.418(4) . ? C1 C2 1.428(4) . ? C2 C3 1.380(4) . ? C2 H2 0.9500 . ? C3 C4 1.406(4) . ? C3 H3 0.9500 . ? C4 C5 1.449(4) . ? C5 C6 1.417(4) . ? C6 C7 1.381(4) . ? C6 H6 0.9500 . ? C7 C8 1.431(4) . ? C7 H7 0.9500 . ? C8 C9 1.410(4) . ? C9 C10 1.421(4) . ? C9 C20 1.479(4) . ? C10 C11 1.424(4) . ? C11 C12 1.373(4) . ? C11 H11 0.9500 . ? C12 C13 1.406(5) . ? C12 H12 0.9500 . ? C13 C14 1.525(4) . ? C14 C15 1.510(5) . ? C14 C27A 1.543(9) . ? C14 C27B 1.557(8) . ? C15 C16 1.421(5) . ? C16 C17 1.357(5) . ? C16 H16 0.9500 . ? C17 C18 1.436(4) . ? C17 H17 0.9500 . ? C18 C19 1.403(4) . ? C19 C35 1.485(5) . ? C20 C25 1.394(4) . ? C20 C21 1.407(4) . ? C21 C22 1.385(4) . ? C21 H21 0.9500 . ? C22 C23 1.391(4) . ? C22 H22 0.9500 . ? C23 C24 1.393(4) . ? C23 C26 1.504(5) . ? C24 C25 1.376(5) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27A C28A 1.348(11) . ? C27A C32A 1.579(14) . ? C28A C29A 1.391(10) . ? C28A H28A 0.9500 . ? C29A C30A 1.348(10) . ? C29A H29A 0.9500 . ? C30A C31A 1.366(12) . ? C30A C33A 1.529(10) . ? C31A C32A 1.492(13) . ? C31A H31A 0.9500 . ? C32A H32A 0.9500 . ? C33A H33A 0.9800 . ? C33A H33B 0.9800 . ? C33A H33C 0.9800 . ? C27B C32B 1.216(12) . ? C27B C28B 1.399(11) . ? C28B C29B 1.413(11) . ? C28B H28B 0.9500 . ? C29B C30B 1.394(11) . ? C29B H29B 0.9500 . ? C30B C31B 1.371(11) . ? C30B C33B 1.493(10) . ? C31B C32B 1.389(13) . ? C31B H31B 0.9500 . ? C32B H32B 0.9500 . ? C33B H33D 0.9800 . ? C33B H33E 0.9800 . ? C33B H33F 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C40 1.391(4) . ? C35 C36 1.399(4) . ? C36 C37 1.379(5) . ? C36 H36 0.9500 . ? C37 C38 1.390(4) . ? C37 H37 0.9500 . ? C38 C39 1.390(4) . ? C38 C41 1.511(5) . ? C39 C40 1.385(5) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? 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 N2 Cu1 N1 81.24(10) . . ? N2 Cu1 N3 91.00(10) . . ? N1 Cu1 N3 172.24(10) . . ? N2 Cu1 N4 172.17(11) . . ? N1 Cu1 N4 90.96(10) . . ? N3 Cu1 N4 96.80(10) . . ? C34 O1 C14 114.6(2) . . ? C4 N1 C1 109.2(2) . . ? C4 N1 Cu1 116.3(2) . . ? C1 N1 Cu1 132.64(18) . . ? C5 N2 C8 109.6(2) . . ? C5 N2 Cu1 115.8(2) . . ? C8 N2 Cu1 131.78(18) . . ? C13 N3 C10 107.0(3) . . ? C13 N3 Cu1 124.8(2) . . ? C10 N3 Cu1 125.93(18) . . ? C15 N4 C18 107.5(3) . . ? C15 N4 Cu1 124.6(2) . . ? C18 N4 Cu1 124.97(18) . . ? N1 C1 C19 119.5(3) . . ? N1 C1 C2 107.4(2) . . ? C19 C1 C2 133.1(3) . . ? C3 C2 C1 107.3(3) . . ? C3 C2 H2 126.4 . . ? C1 C2 H2 126.4 . . ? C2 C3 C4 107.1(2) . . ? C2 C3 H3 126.4 . . ? C4 C3 H3 126.4 . . ? N1 C4 C3 109.0(3) . . ? N1 C4 C5 112.3(3) . . ? C3 C4 C5 138.3(3) . . ? N2 C5 C6 108.7(3) . . ? N2 C5 C4 113.0(2) . . ? C6 C5 C4 137.8(3) . . ? C7 C6 C5 107.1(2) . . ? C7 C6 H6 126.5 . . ? C5 C6 H6 126.5 . . ? C6 C7 C8 107.4(3) . . ? C6 C7 H7 126.3 . . ? C8 C7 H7 126.3 . . ? N2 C8 C9 120.3(2) . . ? N2 C8 C7 107.3(3) . . ? C9 C8 C7 132.4(3) . . ? C8 C9 C10 123.6(3) . . ? C8 C9 C20 117.9(2) . . ? C10 C9 C20 118.5(3) . . ? N3 C10 C9 124.8(3) . . ? N3 C10 C11 107.5(2) . . ? C9 C10 C11 127.7(3) . . ? C12 C11 C10 107.7(3) . . ? C12 C11 H11 126.1 . . ? C10 C11 H11 126.1 . . ? C11 C12 C13 106.8(3) . . ? C11 C12 H12 126.6 . . ? C13 C12 H12 126.6 . . ? N3 C13 C12 111.0(3) . . ? N3 C13 C14 124.8(3) . . ? C12 C13 C14 124.1(3) . . ? O1 C14 C15 108.7(3) . . ? O1 C14 C13 108.2(3) . . ? C15 C14 C13 118.6(2) . . ? O1 C14 C27A 101.3(4) . . ? C15 C14 C27A 114.5(4) . . ? C13 C14 C27A 104.0(2) . . ? O1 C14 C27B 108.0(3) . . ? C15 C14 C27B 101.1(3) . . ? C13 C14 C27B 111.6(3) . . ? N4 C15 C16 110.3(3) . . ? N4 C15 C14 124.4(3) . . ? C16 C15 C14 125.2(3) . . ? C17 C16 C15 107.4(3) . . ? C17 C16 H16 126.3 . . ? C15 C16 H16 126.3 . . ? C16 C17 C18 107.4(3) . . ? C16 C17 H17 126.3 . . ? C18 C17 H17 126.3 . . ? C19 C18 N4 126.0(3) . . ? C19 C18 C17 126.4(3) . . ? N4 C18 C17 107.4(3) . . ? C18 C19 C1 123.8(3) . . ? C18 C19 C35 117.7(3) . . ? C1 C19 C35 118.5(3) . . ? C25 C20 C21 117.5(3) . . ? C25 C20 C9 121.9(2) . . ? C21 C20 C9 120.6(3) . . ? C22 C21 C20 120.8(3) . . ? C22 C21 H21 119.6 . . ? C20 C21 H21 119.6 . . ? C21 C22 C23 121.4(3) . . ? C21 C22 H22 119.3 . . ? C23 C22 H22 119.3 . . ? C22 C23 C24 117.3(3) . . ? C22 C23 C26 121.9(3) . . ? C24 C23 C26 120.8(3) . . ? C25 C24 C23 121.9(3) . . ? C25 C24 H24 119.0 . . ? C23 C24 H24 119.0 . . ? C24 C25 C20 121.0(3) . . ? C24 C25 H25 119.5 . . ? C20 C25 H25 119.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28A C27A C14 125.8(7) . . ? C28A C27A C32A 123.2(8) . . ? C14 C27A C32A 110.9(7) . . ? C27A C28A C29A 122.9(7) . . ? C27A C28A H28A 118.6 . . ? C29A C28A H28A 118.6 . . ? C30A C29A C28A 121.3(7) . . ? C30A C29A H29A 119.3 . . ? C28A C29A H29A 119.3 . . ? C29A C30A C31A 116.6(7) . . ? C29A C30A C33A 122.1(8) . . ? C31A C30A C33A 121.3(8) . . ? C30A C31A C32A 131.7(9) . . ? C30A C31A H31A 114.2 . . ? C32A C31A H31A 114.2 . . ? C31A C32A C27A 103.5(8) . . ? C31A C32A H32A 128.3 . . ? C27A C32A H32A 128.3 . . ? C32B C27B C28B 115.2(8) . . ? C32B C27B C14 127.1(7) . . ? C28B C27B C14 117.7(6) . . ? C27B C28B C29B 118.5(7) . . ? C27B C28B H28B 120.8 . . ? C29B C28B H28B 120.8 . . ? C30B C29B C28B 120.5(8) . . ? C30B C29B H29B 119.8 . . ? C28B C29B H29B 119.8 . . ? C31B C30B C29B 118.0(7) . . ? C31B C30B C33B 121.8(7) . . ? C29B C30B C33B 119.3(7) . . ? C30B C31B C32B 113.0(9) . . ? C30B C31B H31B 123.5 . . ? C32B C31B H31B 123.5 . . ? C27B C32B C31B 132.5(10) . . ? C27B C32B H32B 113.7 . . ? C31B C32B H32B 113.7 . . ? C30B C33B H33D 109.5 . . ? C30B C33B H33E 109.5 . . ? H33D C33B H33E 109.5 . . ? C30B C33B H33F 109.5 . . ? H33D C33B H33F 109.5 . . ? H33E C33B H33F 109.5 . . ? O1 C34 H34A 109.5 . . ? O1 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? O1 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C40 C35 C36 117.5(3) . . ? C40 C35 C19 121.4(3) . . ? C36 C35 C19 121.1(3) . . ? C37 C36 C35 121.5(3) . . ? C37 C36 H36 119.3 . . ? C35 C36 H36 119.3 . . ? C36 C37 C38 120.8(3) . . ? C36 C37 H37 119.6 . . ? C38 C37 H37 119.6 . . ? C37 C38 C39 117.9(3) . . ? C37 C38 C41 121.3(3) . . ? C39 C38 C41 120.7(3) . . ? C40 C39 C38 121.4(3) . . ? C40 C39 H39 119.3 . . ? C38 C39 H39 119.3 . . ? C39 C40 C35 120.8(3) . . ? C39 C40 H40 119.6 . . ? C35 C40 H40 119.6 . . ? C38 C41 H41A 109.5 . . ? C38 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C38 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Cu1 N1 C4 9.79(19) . . . . ? N4 Cu1 N1 C4 -170.8(2) . . . . ? N2 Cu1 N1 C1 172.1(3) . . . . ? N4 Cu1 N1 C1 -8.4(3) . . . . ? N1 Cu1 N2 C5 -10.78(19) . . . . ? N3 Cu1 N2 C5 168.99(19) . . . . ? N1 Cu1 N2 C8 -169.2(3) . . . . ? N3 Cu1 N2 C8 10.6(2) . . . . ? N2 Cu1 N3 C13 166.0(2) . . . . ? N4 Cu1 N3 C13 -13.4(2) . . . . ? N2 Cu1 N3 C10 5.3(2) . . . . ? N4 Cu1 N3 C10 -174.1(2) . . . . ? N1 Cu1 N4 C15 -163.8(2) . . . . ? N3 Cu1 N4 C15 16.3(3) . . . . ? N1 Cu1 N4 C18 -5.6(2) . . . . ? N3 Cu1 N4 C18 174.5(2) . . . . ? C4 N1 C1 C19 177.1(2) . . . . ? Cu1 N1 C1 C19 13.9(4) . . . . ? C4 N1 C1 C2 -0.9(3) . . . . ? Cu1 N1 C1 C2 -164.13(19) . . . . ? N1 C1 C2 C3 0.4(3) . . . . ? C19 C1 C2 C3 -177.2(3) . . . . ? C1 C2 C3 C4 0.2(3) . . . . ? C1 N1 C4 C3 1.0(3) . . . . ? Cu1 N1 C4 C3 167.34(18) . . . . ? C1 N1 C4 C5 -173.4(2) . . . . ? Cu1 N1 C4 C5 -7.1(3) . . . . ? C2 C3 C4 N1 -0.7(3) . . . . ? C2 C3 C4 C5 171.5(3) . . . . ? C8 N2 C5 C6 -0.4(3) . . . . ? Cu1 N2 C5 C6 -163.44(17) . . . . ? C8 N2 C5 C4 172.9(2) . . . . ? Cu1 N2 C5 C4 9.8(3) . . . . ? N1 C4 C5 N2 -1.8(3) . . . . ? C3 C4 C5 N2 -173.8(3) . . . . ? N1 C4 C5 C6 168.7(3) . . . . ? C3 C4 C5 C6 -3.3(6) . . . . ? N2 C5 C6 C7 0.3(3) . . . . ? C4 C5 C6 C7 -170.5(3) . . . . ? C5 C6 C7 C8 -0.1(3) . . . . ? C5 N2 C8 C9 -177.1(2) . . . . ? Cu1 N2 C8 C9 -17.7(4) . . . . ? C5 N2 C8 C7 0.3(3) . . . . ? Cu1 N2 C8 C7 159.74(19) . . . . ? C6 C7 C8 N2 -0.2(3) . . . . ? C6 C7 C8 C9 176.9(3) . . . . ? N2 C8 C9 C10 7.4(4) . . . . ? C7 C8 C9 C10 -169.3(3) . . . . ? N2 C8 C9 C20 -172.6(2) . . . . ? C7 C8 C9 C20 10.7(4) . . . . ? C13 N3 C10 C9 -178.0(3) . . . . ? Cu1 N3 C10 C9 -14.5(4) . . . . ? C13 N3 C10 C11 -0.1(3) . . . . ? Cu1 N3 C10 C11 163.44(19) . . . . ? C8 C9 C10 N3 8.5(4) . . . . ? C20 C9 C10 N3 -171.5(2) . . . . ? C8 C9 C10 C11 -169.0(3) . . . . ? C20 C9 C10 C11 11.0(4) . . . . ? N3 C10 C11 C12 0.5(3) . . . . ? C9 C10 C11 C12 178.4(3) . . . . ? C10 C11 C12 C13 -0.7(3) . . . . ? C10 N3 C13 C12 -0.4(3) . . . . ? Cu1 N3 C13 C12 -164.1(2) . . . . ? C10 N3 C13 C14 -178.0(3) . . . . ? Cu1 N3 C13 C14 18.3(4) . . . . ? C11 C12 C13 N3 0.7(3) . . . . ? C11 C12 C13 C14 178.3(3) . . . . ? C34 O1 C14 C15 -65.1(3) . . . . ? C34 O1 C14 C13 65.0(3) . . . . ? C34 O1 C14 C27A 174.0(3) . . . . ? C34 O1 C14 C27B -174.0(3) . . . . ? N3 C13 C14 O1 -145.5(3) . . . . ? C12 C13 C14 O1 37.2(4) . . . . ? N3 C13 C14 C15 -21.0(4) . . . . ? C12 C13 C14 C15 161.7(3) . . . . ? N3 C13 C14 C27A 107.4(4) . . . . ? C12 C13 C14 C27A -69.9(5) . . . . ? N3 C13 C14 C27B 95.8(4) . . . . ? C12 C13 C14 C27B -81.5(4) . . . . ? C18 N4 C15 C16 -1.5(4) . . . . ? Cu1 N4 C15 C16 159.9(2) . . . . ? C18 N4 C15 C14 174.4(3) . . . . ? Cu1 N4 C15 C14 -24.2(4) . . . . ? O1 C14 C15 N4 148.4(3) . . . . ? C13 C14 C15 N4 24.2(5) . . . . ? C27A C14 C15 N4 -99.3(4) . . . . ? C27B C14 C15 N4 -98.1(4) . . . . ? O1 C14 C15 C16 -36.4(4) . . . . ? C13 C14 C15 C16 -160.6(3) . . . . ? C27A C14 C15 C16 76.0(5) . . . . ? C27B C14 C15 C16 77.1(5) . . . . ? N4 C15 C16 C17 1.4(4) . . . . ? C14 C15 C16 C17 -174.4(3) . . . . ? C15 C16 C17 C18 -0.7(4) . . . . ? C15 N4 C18 C19 176.2(3) . . . . ? Cu1 N4 C18 C19 14.9(4) . . . . ? C15 N4 C18 C17 1.0(3) . . . . ? Cu1 N4 C18 C17 -160.3(2) . . . . ? C16 C17 C18 C19 -175.3(3) . . . . ? C16 C17 C18 N4 -0.1(4) . . . . ? N4 C18 C19 C1 -10.3(5) . . . . ? C17 C18 C19 C1 164.0(3) . . . . ? N4 C18 C19 C35 170.8(3) . . . . ? C17 C18 C19 C35 -14.8(5) . . . . ? N1 C1 C19 C18 -4.1(4) . . . . ? C2 C1 C19 C18 173.3(3) . . . . ? N1 C1 C19 C35 174.8(2) . . . . ? C2 C1 C19 C35 -7.8(5) . . . . ? C8 C9 C20 C25 -137.3(3) . . . . ? C10 C9 C20 C25 42.8(4) . . . . ? C8 C9 C20 C21 43.5(4) . . . . ? C10 C9 C20 C21 -136.4(3) . . . . ? C25 C20 C21 C22 0.0(4) . . . . ? C9 C20 C21 C22 179.2(3) . . . . ? C20 C21 C22 C23 -1.1(4) . . . . ? C21 C22 C23 C24 0.8(4) . . . . ? C21 C22 C23 C26 -179.6(3) . . . . ? C22 C23 C24 C25 0.6(4) . . . . ? C26 C23 C24 C25 -179.1(3) . . . . ? C23 C24 C25 C20 -1.7(4) . . . . ? C21 C20 C25 C24 1.3(4) . . . . ? C9 C20 C25 C24 -177.9(3) . . . . ? O1 C14 C27A C28A -18.4(5) . . . . ? C15 C14 C27A C28A -135.2(4) . . . . ? C13 C14 C27A C28A 93.9(5) . . . . ? C27B C14 C27A C28A -140(2) . . . . ? O1 C14 C27A C32A 162.3(4) . . . . ? C15 C14 C27A C32A 45.6(5) . . . . ? C13 C14 C27A C32A -85.4(5) . . . . ? C27B C14 C27A C32A 40.8(18) . . . . ? C14 C27A C28A C29A 178.0(5) . . . . ? C32A C27A C28A C29A -2.8(8) . . . . ? C27A C28A C29A C30A 0.8(10) . . . . ? C28A C29A C30A C31A 5.8(11) . . . . ? C28A C29A C30A C33A -176.5(7) . . . . ? C29A C30A C31A C32A -12.2(14) . . . . ? C33A C30A C31A C32A 170.0(8) . . . . ? C30A C31A C32A C27A 9.5(12) . . . . ? C28A C27A C32A C31A -1.5(8) . . . . ? C14 C27A C32A C31A 177.8(5) . . . . ? O1 C14 C27B C32B -168.2(7) . . . . ? C15 C14 C27B C32B 77.7(7) . . . . ? C13 C14 C27B C32B -49.4(7) . . . . ? C27A C14 C27B C32B -107(2) . . . . ? O1 C14 C27B C28B 9.7(5) . . . . ? C15 C14 C27B C28B -104.4(4) . . . . ? C13 C14 C27B C28B 128.5(4) . . . . ? C27A C14 C27B C28B 71.1(19) . . . . ? C32B C27B C28B C29B -0.8(9) . . . . ? C14 C27B C28B C29B -179.0(5) . . . . ? C27B C28B C29B C30B 2.7(10) . . . . ? C28B C29B C30B C31B -11.5(12) . . . . ? C28B C29B C30B C33B 179.3(7) . . . . ? C29B C30B C31B C32B 16.7(11) . . . . ? C33B C30B C31B C32B -174.3(7) . . . . ? C28B C27B C32B C31B 9.1(14) . . . . ? C14 C27B C32B C31B -173.0(8) . . . . ? C30B C31B C32B C27B -17.5(15) . . . . ? C18 C19 C35 C40 130.5(3) . . . . ? C1 C19 C35 C40 -48.5(4) . . . . ? C18 C19 C35 C36 -47.6(4) . . . . ? C1 C19 C35 C36 133.5(3) . . . . ? C40 C35 C36 C37 -2.1(5) . . . . ? C19 C35 C36 C37 176.1(3) . . . . ? C35 C36 C37 C38 -0.1(5) . . . . ? C36 C37 C38 C39 2.1(5) . . . . ? C36 C37 C38 C41 -177.2(3) . . . . ? C37 C38 C39 C40 -1.9(4) . . . . ? C41 C38 C39 C40 177.3(3) . . . . ? C38 C39 C40 C35 -0.3(4) . . . . ? C36 C35 C40 C39 2.2(4) . . . . ? C19 C35 C40 C39 -175.9(3) . . . . ? _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 66.6 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 0.44 _refine_diff_density_min -0.39 _refine_diff_density_rms 0.056 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.000 1.000 244 117 ' ' _platon_squeeze_details ; The 117 electrons per cell removed by SQUEEZE correspond closely to two disordered chloroform molecules per unit cell. So the compound is formulated as the mono-chloroform solvate, and the solvent is included in the formula, formula weight, density, absoption coefficient, etc. ; # END OF CIF