#\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2010-12-06 at 15:11:17 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.4 # Request file : c:\wingx\files\archive.reqdat # CIF files read : crystalclear #------------------ SECTION 1. GLOBAL INFORMATION ---------------------------# data_global #------------------ AUDIT DETAILS -------------------------------------------# _audit_creation_date 2010-12-06 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_update_record ? #============================================================================== # # SUBMISSION DETAILS _publ_contact_author_name 'Susumu Kitagawa' # Name of author for correspondence _publ_contact_author_address ; Institute for Integrated Cell-Material Sciences (iCeMS), Kyoto University, Yoshida, Sakyo-ku, Kyoto 606-8501, Japan. ; # Address of author for correspondence _publ_contact_author_email kitagawa@sbchem.kyoto-u.ac.jp #============================================================================== # # TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Kitagawa, Susumu' #<--'Last name, first name' ; ? ; ;Institute for Integrated Cell-Material Sciences (iCeMS), Kyoto University, Yoshida, Sakyo-ku, Kyoto 606-8501, Japan. ; #------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------# data_Zn_tp_NDI_DMF _audit_creation_date 2010-12-06T15:11:17-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; Zn_tp_NDI_DMF ; _chemical_formula_sum 'C52 H44 N8 O16 Zn2' _chemical_formula_moiety 'C40 H20 N4 O12 Zn2, 4(C3 H6 N O)' _chemical_formula_weight 1167.73 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 46.7870(13) _cell_length_b 15.282(4) _cell_length_c 15.436(4) _cell_angle_alpha 90 _cell_angle_beta 107.468(4) _cell_angle_gamma 90 _cell_volume 10528(4) _cell_formula_units_Z 8 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 10670 _cell_measurement_theta_min 3.0036 _cell_measurement_theta_max 27.4855 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description 'Platelet' _exptl_crystal_colour 'Colorless' _exptl_crystal_size_max 0.3000 _exptl_crystal_size_mid 0.2000 _exptl_crystal_size_min 0.0200 _exptl_crystal_density_diffrn 1.473 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4800 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.99 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8800 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 123(2) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_radiation_monochromator confocal _diffrn_reflns_av_R_equivalents 0.0705 _diffrn_reflns_av_unetI/netI 0.0773 _diffrn_reflns_number 41989 _diffrn_reflns_limit_h_min -58 _diffrn_reflns_limit_h_max 60 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3 _diffrn_reflns_theta_max 27.54 _diffrn_reflns_theta_full 27.54 _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.984 _reflns_number_total 11935 _reflns_number_gt 8478 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^ > 2\s(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^)+(0.0895P)^2^+14.8394P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 11935 _refine_ls_number_parameters 807 _refine_ls_number_restraints 72 _refine_ls_R_factor_all 0.1129 _refine_ls_R_factor_gt 0.0803 _refine_ls_wR_factor_ref 0.2096 _refine_ls_wR_factor_gt 0.1884 _refine_ls_goodness_of_fit_ref 1.141 _refine_ls_restrained_S_all 1.144 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0 _refine_diff_density_max 1.548 _refine_diff_density_min -0.916 _refine_diff_density_rms 0.116 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C1 C 0.63777(10) 0.1476(3) -0.0237(3) 0.0211(9) Uani 1 1 d . . . C2 C 0.63850(10) 0.0809(3) -0.0939(3) 0.0190(9) Uani 1 1 d . . . C3 C 0.61154(10) 0.0515(3) -0.1538(3) 0.0220(9) Uani 1 1 d . . . H3 H 0.593 0.0745 -0.1506 0.026 Uiso 1 1 calc R . . C4 C 0.61192(10) -0.0115(3) -0.2178(3) 0.0250(10) Uani 1 1 d . . . H4 H 0.5936 -0.0313 -0.2586 0.03 Uiso 1 1 calc R . . C5 C 0.63892(10) -0.0463(3) -0.2232(3) 0.0209(9) Uani 1 1 d . . . C6 C 0.66574(10) -0.0157(3) -0.1639(3) 0.0243(10) Uani 1 1 d . . . H6 H 0.6843 -0.038 -0.168 0.029 Uiso 1 1 calc R . . C7 C 0.66559(10) 0.0465(3) -0.0996(3) 0.0232(10) Uani 1 1 d . . . H7 H 0.684 0.0662 -0.0589 0.028 Uiso 1 1 calc R . . C8 C 0.63852(9) -0.1172(3) -0.2902(3) 0.0188(9) Uani 1 1 d . . . C9 C 0.62610(10) 0.3466(3) 0.2335(3) 0.0226(9) Uani 1 1 d . . . C10 C 0.62672(10) 0.4090(3) 0.3085(3) 0.0225(9) Uani 1 1 d . . . C11 C 0.65383(10) 0.4428(3) 0.3602(3) 0.0252(10) Uani 1 1 d . . . H11 H 0.6718 0.4224 0.3507 0.03 Uiso 1 1 calc R . . C12 C 0.65521(10) 0.5054(3) 0.4254(3) 0.0240(10) Uani 1 1 d . . . H12 H 0.674 0.5275 0.4611 0.029 Uiso 1 1 calc R . . C13 C 0.62843(10) 0.5367(3) 0.4389(3) 0.0224(9) Uani 1 1 d . . . C14 C 0.60117(10) 0.5007(3) 0.3884(3) 0.0252(10) Uani 1 1 d . . . H14 H 0.5831 0.5199 0.3984 0.03 Uiso 1 1 calc R . . C15 C 0.60021(10) 0.4370(3) 0.3237(3) 0.0261(10) Uani 1 1 d . . . H15 H 0.5816 0.4125 0.2898 0.031 Uiso 1 1 calc R . . C16 C 0.62947(10) 0.6120(3) 0.5032(3) 0.0219(9) Uani 1 1 d . . . C17 C 0.53474(10) 0.2710(3) 0.0538(3) 0.0307(11) Uani 1 1 d U . . H17 H 0.5425 0.3042 0.1077 0.037 Uiso 1 1 calc R . . C18 C 0.50414(11) 0.2621(3) 0.0195(3) 0.0322(11) Uani 1 1 d U . . H18 H 0.4912 0.2875 0.0496 0.039 Uiso 1 1 calc R . . C19 C 0.49274(10) 0.2154(3) -0.0599(3) 0.0256(10) Uani 1 1 d . . . C20 C 0.51201(10) 0.1803(3) -0.1033(3) 0.0256(10) Uani 1 1 d U . . H20 H 0.5046 0.1494 -0.159 0.031 Uiso 1 1 calc R . . C21 C 0.54273(10) 0.1919(3) -0.0623(3) 0.0249(10) Uani 1 1 d U . . H21 H 0.5562 0.1676 -0.0912 0.03 Uiso 1 1 calc R . . C22 C 0.44680(10) 0.1474(3) -0.0506(3) 0.0238(10) Uani 1 1 d . . . C23 C 0.41382(10) 0.1385(3) -0.0876(3) 0.0231(9) Uani 1 1 d . . . C24 C 0.39840(11) 0.0855(3) -0.0456(3) 0.0319(11) Uani 1 1 d . . . H24 H 0.4092 0.0509 0.0047 0.038 Uiso 1 1 calc R . . C25 C 0.36701(11) 0.0814(3) -0.0756(4) 0.0310(11) Uani 1 1 d . . . H25 H 0.3566 0.044 -0.0461 0.037 Uiso 1 1 calc R . . C26 C 0.35131(10) 0.1319(3) -0.1485(3) 0.0226(9) Uani 1 1 d . . . C27 C 0.31834(10) 0.1305(3) -0.1775(3) 0.0259(10) Uani 1 1 d . . . C28 C 0.31788(11) 0.2375(3) -0.3007(3) 0.0305(11) Uani 1 1 d . . . C29 C 0.35108(10) 0.2356(3) -0.2711(3) 0.0227(9) Uani 1 1 d . . . C30 C 0.36624(10) 0.2821(3) -0.3176(3) 0.0257(10) Uani 1 1 d . . . H30 H 0.3555 0.314 -0.3701 0.031 Uiso 1 1 calc R . . C31 C 0.39797(11) 0.2837(3) -0.2887(3) 0.0259(10) Uani 1 1 d . . . H31 H 0.4083 0.3157 -0.3226 0.031 Uiso 1 1 calc R . . C32 C 0.41376(10) 0.2396(3) -0.2125(3) 0.0221(9) Uani 1 1 d . . . C33 C 0.44679(10) 0.2479(3) -0.1787(3) 0.0249(10) Uani 1 1 d . . . C34 C 0.39826(9) 0.1874(3) -0.1640(3) 0.0203(9) Uani 1 1 d . . . C35 C 0.36664(10) 0.1844(3) -0.1951(3) 0.0214(9) Uani 1 1 d . . . C36 C 0.72353(10) 0.3113(3) 0.1126(3) 0.0248(10) Uani 1 1 d U . . H36 H 0.7115 0.3223 0.0521 0.03 Uiso 1 1 calc R . . C37 C 0.75379(10) 0.3273(3) 0.1346(3) 0.0263(10) Uani 1 1 d U . . H37 H 0.7624 0.3499 0.0907 0.032 Uiso 1 1 calc R . . C38 C 0.77154(10) 0.3095(3) 0.2226(3) 0.0295(11) Uani 1 1 d . . . C39 C 0.75813(13) 0.2811(6) 0.2851(4) 0.070(2) Uani 1 1 d U . . H39 H 0.7696 0.2717 0.3465 0.084 Uiso 1 1 calc R . . C40 C 0.72749(13) 0.2662(5) 0.2572(4) 0.062(2) Uani 1 1 d U . . H40 H 0.7184 0.2445 0.3003 0.074 Uiso 1 1 calc R . . C41 C 0.75705(18) 0.4343(5) 0.8877(5) 0.070(2) Uani 1 1 d . . . H41A H 0.7771 0.4084 0.9035 0.105 Uiso 1 1 calc R . . H41B H 0.7432 0.3932 0.9029 0.105 Uiso 1 1 calc R . . H41C H 0.7578 0.4887 0.9219 0.105 Uiso 1 1 calc R . . C42 C 0.71611(15) 0.4814(4) 0.7511(6) 0.068(2) Uani 1 1 d . . . H42A H 0.7122 0.5331 0.7834 0.102 Uiso 1 1 calc R . . H42B H 0.7024 0.4342 0.7554 0.102 Uiso 1 1 calc R . . H42C H 0.713 0.4962 0.6871 0.102 Uiso 1 1 calc R . . C43 C 0.76609(15) 0.4455(4) 0.7436(5) 0.0542(16) Uani 1 1 d . . . C44 C 0.53359(12) 0.0583(3) 0.1336(3) 0.0335(12) Uani 1 1 d . . . H44A H 0.5515 0.08 0.1201 0.05 Uiso 1 1 calc R . . H44B H 0.5159 0.0894 0.0959 0.05 Uiso 1 1 calc R . . H44C H 0.5313 -0.0045 0.1206 0.05 Uiso 1 1 calc R . . C45 C 0.54165(15) 0.1620(4) 0.2629(4) 0.0501(16) Uani 1 1 d . . . H45A H 0.5452 0.1619 0.3288 0.075 Uiso 1 1 calc R . . H45B H 0.524 0.1978 0.2339 0.075 Uiso 1 1 calc R . . H45C H 0.5592 0.1864 0.249 0.075 Uiso 1 1 calc R . . C46 C 0.53841(10) 0.0056(4) 0.2846(3) 0.0314(11) Uani 1 1 d . . . C47 C 0.6215(3) 0.5678(9) 0.1365(9) 0.053(3) Uani 0.595(11) 1 d PU A 1 H47A H 0.6358 0.6014 0.1149 0.08 Uiso 0.595(11) 1 calc PR A 1 H47B H 0.6254 0.5052 0.1326 0.08 Uiso 0.595(11) 1 calc PR A 1 H47C H 0.6237 0.5834 0.1998 0.08 Uiso 0.595(11) 1 calc PR A 1 C48 C 0.5657(4) 0.5408(11) 0.0920(14) 0.053(4) Uani 0.595(11) 1 d PU A 1 H48A H 0.5633 0.5558 0.1512 0.079 Uiso 0.595(11) 1 calc PR A 1 H48B H 0.5694 0.4778 0.0898 0.079 Uiso 0.595(11) 1 calc PR A 1 H48C H 0.5474 0.5562 0.0438 0.079 Uiso 0.595(11) 1 calc PR A 1 C49 C 0.5868(3) 0.6505(9) 0.0123(8) 0.041(3) Uani 0.595(11) 1 d P A 1 N8 N 0.5904(3) 0.5883(6) 0.0793(6) 0.039(2) Uani 0.595(11) 1 d P A 1 O15 O 0.5614(2) 0.6703(8) -0.0364(8) 0.048(2) Uani 0.595(11) 1 d PU A 1 C50 C 0.5536(4) 0.4881(11) 0.0752(14) 0.062(4) Uani 0.405(11) 1 d PU A 2 H50A H 0.5447 0.4993 0.1241 0.093 Uiso 0.405(11) 1 calc PR A 2 H50B H 0.5657 0.4347 0.0888 0.093 Uiso 0.405(11) 1 calc PR A 2 H50C H 0.5376 0.4806 0.0178 0.093 Uiso 0.405(11) 1 calc PR A 2 C51 C 0.6031(5) 0.5621(13) 0.1262(13) 0.051(4) Uani 0.405(11) 1 d PU A 2 H51A H 0.6036 0.5535 0.1896 0.077 Uiso 0.405(11) 1 calc PR A 2 H51B H 0.6121 0.6188 0.12 0.077 Uiso 0.405(11) 1 calc PR A 2 H51C H 0.6145 0.5153 0.1082 0.077 Uiso 0.405(11) 1 calc PR A 2 C52 C 0.5608(4) 0.6210(11) 0.0024(11) 0.041(4) Uani 0.405(11) 1 d P A 2 N9 N 0.5721(4) 0.5602(12) 0.0678(14) 0.042(4) Uani 0.405(11) 1 d P A 2 O16 O 0.5754(3) 0.6867(12) -0.0084(11) 0.046(3) Uani 0.405(11) 1 d PU A 2 C53 C 0.6247(3) 0.2116(9) 0.4031(9) 0.031(3) Uani 0.373(7) 1 d P B 3 H53A H 0.623 0.2245 0.3396 0.046 Uiso 0.373(7) 1 calc PR B 3 H53B H 0.6082 0.2398 0.4193 0.046 Uiso 0.373(7) 1 calc PR B 3 H53C H 0.6238 0.1482 0.4112 0.046 Uiso 0.373(7) 1 calc PR B 3 C54 C 0.6884(12) 0.204(4) 0.450(5) 0.051(6) Uani 0.373(7) 1 d PU B 3 H54A H 0.6945 0.1519 0.4879 0.076 Uiso 0.373(7) 1 calc PR B 3 H54B H 0.7038 0.2496 0.4705 0.076 Uiso 0.373(7) 1 calc PR B 3 H54C H 0.6859 0.1896 0.3867 0.076 Uiso 0.373(7) 1 calc PR B 3 C55 C 0.6538(3) 0.3016(7) 0.5275(8) 0.024(3) Uani 0.373(7) 1 d P B 3 N10 N 0.6530(3) 0.2446(7) 0.4611(7) 0.027(3) Uani 0.373(7) 1 d P B 3 O17 O 0.6780(9) 0.329(2) 0.581(3) 0.045(5) Uani 0.373(7) 1 d PU B 3 C56 C 0.6820(7) 0.220(2) 0.446(3) 0.050(4) Uani 0.627(7) 1 d PU B 4 H56A H 0.6915 0.1633 0.4652 0.074 Uiso 0.627(7) 1 calc PR B 4 H56B H 0.6787 0.2279 0.3809 0.074 Uiso 0.627(7) 1 calc PR B 4 H56C H 0.6626 0.222 0.4587 0.074 Uiso 0.627(7) 1 calc PR B 4 C57 C 0.7269(3) 0.3524(10) 0.4878(10) 0.092(4) Uani 0.627(7) 1 d PU B 4 H57A H 0.729 0.4028 0.5285 0.138 Uiso 0.627(7) 1 calc PR B 4 H57B H 0.7219 0.3729 0.4248 0.138 Uiso 0.627(7) 1 calc PR B 4 H57C H 0.7458 0.3199 0.5033 0.138 Uiso 0.627(7) 1 calc PR B 4 C58 C 0.6928(3) 0.3297(8) 0.5631(7) 0.050(3) Uani 0.627(7) 1 d P B 4 N11 N 0.7021(2) 0.2929(6) 0.4983(6) 0.053(2) Uani 0.627(7) 1 d P B 4 O18 O 0.6724(6) 0.3070(15) 0.5905(18) 0.052(4) Uani 0.627(7) 1 d PU B 4 N1 N 0.55415(8) 0.2356(2) 0.0157(3) 0.0204(8) Uani 1 1 d . . . N2 N 0.71013(8) 0.2810(3) 0.1721(2) 0.0240(8) Uani 1 1 d . . . N3 N 0.46091(8) 0.2029(3) -0.0979(2) 0.0241(8) Uani 1 1 d . . . N4 N 0.30357(8) 0.1826(3) -0.2527(3) 0.0273(9) Uani 1 1 d . . . N5 N 0.74682(11) 0.4530(3) 0.7916(4) 0.0525(14) Uani 1 1 d . . . N6 N 0.53660(9) 0.0732(3) 0.2289(3) 0.0315(9) Uani 1 1 d . . . O1 O 0.61236(7) 0.1738(2) -0.0207(2) 0.0254(7) Uani 1 1 d . . . O2 O 0.66267(7) 0.1739(2) 0.0274(2) 0.0296(8) Uani 1 1 d . . . O3 O 0.61351(7) -0.1432(2) -0.3401(2) 0.0263(7) Uani 1 1 d . . . O4 O 0.66350(7) -0.1489(2) -0.2902(2) 0.0284(7) Uani 1 1 d . . . O5 O 0.60051(7) 0.3214(2) 0.1829(2) 0.0284(7) Uani 1 1 d . . . O6 O 0.65075(7) 0.3257(2) 0.2227(2) 0.0266(7) Uani 1 1 d . . . O7 O 0.60480(7) 0.6416(2) 0.5063(2) 0.0268(7) Uani 1 1 d . . . O8 O 0.65505(7) 0.6406(2) 0.5454(2) 0.0278(7) Uani 1 1 d . . . O9 O 0.46174(7) 0.1090(2) 0.0170(2) 0.0306(8) Uani 1 1 d . . . O10 O 0.46092(7) 0.2925(2) -0.2149(2) 0.0327(8) Uani 1 1 d . . . O11 O 0.30379(7) 0.0878(2) -0.1387(2) 0.0339(8) Uani 1 1 d . . . O12 O 0.30359(7) 0.2829(2) -0.3625(2) 0.0357(8) Uani 1 1 d . . . O13 O 0.75943(11) 0.4609(3) 0.6595(4) 0.0673(13) Uani 1 1 d . . . O14 O 0.53740(8) -0.0716(2) 0.2627(3) 0.0370(9) Uani 1 1 d . . . Zn1 Zn 0.599400(11) 0.24614(3) 0.07209(3) 0.01873(15) Uani 1 1 d . . . Zn2 Zn 0.665680(10) 0.25575(3) 0.13281(3) 0.01855(15) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.029(2) 0.021(2) 0.015(2) 0.0021(18) 0.0088(18) -0.0006(18) C2 0.023(2) 0.017(2) 0.020(2) 0.0008(17) 0.0107(17) -0.0010(17) C3 0.021(2) 0.023(2) 0.023(2) 0.0000(19) 0.0094(18) -0.0036(18) C4 0.028(2) 0.024(2) 0.021(2) -0.0010(19) 0.0046(19) -0.0049(19) C5 0.024(2) 0.015(2) 0.025(2) 0.0000(18) 0.0093(18) -0.0012(17) C6 0.022(2) 0.026(2) 0.025(2) 0.001(2) 0.0069(18) 0.0012(18) C7 0.018(2) 0.028(2) 0.024(2) 0.0038(19) 0.0076(18) -0.0009(18) C8 0.021(2) 0.021(2) 0.017(2) 0.0021(17) 0.0088(17) -0.0035(17) C9 0.029(2) 0.023(2) 0.017(2) 0.0029(18) 0.0095(18) -0.0003(18) C10 0.026(2) 0.025(2) 0.020(2) 0.0050(19) 0.0116(18) -0.0011(18) C11 0.023(2) 0.031(3) 0.026(2) -0.007(2) 0.0133(19) -0.0015(19) C12 0.021(2) 0.028(3) 0.023(2) -0.004(2) 0.0066(18) 0.0014(18) C13 0.023(2) 0.026(2) 0.021(2) 0.0026(19) 0.0108(18) 0.0021(18) C14 0.024(2) 0.034(3) 0.022(2) 0.005(2) 0.0135(19) 0.0007(19) C15 0.026(2) 0.034(3) 0.020(2) -0.001(2) 0.0094(19) -0.004(2) C16 0.028(2) 0.026(2) 0.015(2) 0.0068(18) 0.0102(18) 0.0035(19) C17 0.021(2) 0.046(3) 0.026(2) -0.003(2) 0.0078(19) -0.003(2) C18 0.024(2) 0.047(3) 0.027(3) -0.006(2) 0.009(2) -0.004(2) C19 0.018(2) 0.036(3) 0.020(2) 0.003(2) 0.0021(17) -0.0038(19) C20 0.025(2) 0.030(3) 0.022(2) -0.002(2) 0.0074(18) -0.0040(19) C21 0.021(2) 0.032(3) 0.021(2) 0.001(2) 0.0053(18) -0.0038(19) C22 0.019(2) 0.030(3) 0.022(2) 0.000(2) 0.0056(18) -0.0002(18) C23 0.022(2) 0.022(2) 0.025(2) 0.0041(19) 0.0067(18) 0.0029(18) C24 0.024(2) 0.035(3) 0.035(3) 0.012(2) 0.005(2) 0.001(2) C25 0.025(2) 0.029(3) 0.044(3) 0.009(2) 0.017(2) -0.0004(19) C26 0.023(2) 0.021(2) 0.025(2) -0.0040(19) 0.0090(18) 0.0012(17) C27 0.025(2) 0.028(3) 0.027(2) -0.002(2) 0.0111(19) 0.0014(19) C28 0.021(2) 0.044(3) 0.025(2) -0.005(2) 0.0039(19) 0.002(2) C29 0.023(2) 0.024(2) 0.021(2) -0.0024(19) 0.0072(18) 0.0029(18) C30 0.027(2) 0.031(3) 0.020(2) 0.001(2) 0.0082(19) 0.0059(19) C31 0.034(3) 0.022(2) 0.023(2) 0.0049(19) 0.011(2) 0.002(2) C32 0.021(2) 0.025(2) 0.021(2) -0.0019(18) 0.0058(17) 0.0010(17) C33 0.022(2) 0.031(3) 0.022(2) -0.003(2) 0.0065(18) 0.0024(18) C34 0.017(2) 0.025(2) 0.016(2) -0.0005(18) 0.0023(16) 0.0011(17) C35 0.025(2) 0.021(2) 0.020(2) -0.0046(18) 0.0077(18) 0.0004(17) C36 0.019(2) 0.034(3) 0.021(2) 0.000(2) 0.0061(17) 0.0010(19) C37 0.025(2) 0.032(3) 0.023(2) 0.006(2) 0.0102(19) 0.0023(19) C38 0.020(2) 0.044(3) 0.024(2) 0.002(2) 0.0055(19) -0.010(2) C39 0.030(3) 0.149(7) 0.025(3) 0.028(4) -0.001(2) -0.026(4) C40 0.030(3) 0.134(6) 0.021(3) 0.015(3) 0.006(2) -0.033(3) C41 0.077(5) 0.072(5) 0.066(5) -0.021(4) 0.027(4) -0.024(4) C42 0.050(4) 0.041(4) 0.120(7) -0.011(4) 0.035(4) 0.001(3) C43 0.052(4) 0.052(4) 0.063(5) -0.008(3) 0.024(3) -0.005(3) C44 0.034(3) 0.036(3) 0.030(3) 0.001(2) 0.008(2) 0.001(2) C45 0.072(4) 0.038(3) 0.043(3) -0.006(3) 0.021(3) 0.006(3) C46 0.022(2) 0.043(3) 0.031(3) 0.010(2) 0.010(2) 0.003(2) C47 0.067(8) 0.053(6) 0.037(6) 0.005(5) 0.012(7) 0.018(7) C48 0.046(8) 0.028(7) 0.093(10) -0.010(7) 0.033(7) -0.014(5) C49 0.046(7) 0.044(7) 0.035(6) -0.015(5) 0.015(5) 0.011(5) N8 0.058(7) 0.033(5) 0.030(5) -0.004(4) 0.018(5) 0.000(5) O15 0.041(6) 0.049(6) 0.060(7) -0.003(5) 0.022(5) 0.013(5) C50 0.051(8) 0.043(8) 0.098(11) -0.005(8) 0.031(8) -0.020(6) C51 0.074(10) 0.045(7) 0.029(7) 0.004(6) 0.005(10) 0.020(10) C52 0.055(10) 0.030(9) 0.043(9) 0.008(7) 0.025(7) 0.013(7) N9 0.024(8) 0.035(10) 0.072(12) -0.008(8) 0.020(7) -0.012(7) O16 0.044(9) 0.039(7) 0.056(9) 0.003(6) 0.019(7) 0.001(7) C53 0.044(8) 0.029(7) 0.023(7) 0.003(6) 0.016(6) -0.001(6) C54 0.065(17) 0.044(14) 0.041(8) 0.008(10) 0.012(12) 0.021(11) C55 0.038(7) 0.011(6) 0.013(6) 0.001(5) -0.009(5) -0.006(5) N10 0.038(6) 0.025(6) 0.019(5) -0.001(4) 0.008(5) -0.009(5) O17 0.052(13) 0.043(14) 0.044(9) 0.002(9) 0.020(8) 0.009(10) C56 0.061(13) 0.046(11) 0.043(6) -0.002(7) 0.017(9) 0.029(7) C57 0.073(6) 0.119(6) 0.087(6) 0.039(4) 0.030(4) -0.017(4) C58 0.054(7) 0.058(7) 0.037(6) 0.003(5) 0.012(5) 0.002(6) N11 0.058(6) 0.065(6) 0.038(5) -0.003(4) 0.015(4) -0.005(4) O18 0.058(9) 0.057(11) 0.051(6) 0.008(7) 0.030(5) 0.002(6) N1 0.0170(17) 0.025(2) 0.0205(18) 0.0011(16) 0.0076(14) -0.0032(14) N2 0.0188(18) 0.039(2) 0.0151(18) -0.0009(17) 0.0058(14) -0.0075(16) N3 0.0176(18) 0.033(2) 0.0206(19) 0.0013(17) 0.0034(15) -0.0042(15) N4 0.0191(19) 0.040(2) 0.023(2) -0.0034(18) 0.0056(15) 0.0051(17) N5 0.039(3) 0.058(3) 0.066(4) -0.023(3) 0.024(3) -0.005(2) N6 0.033(2) 0.032(2) 0.030(2) -0.0004(19) 0.0102(18) 0.0048(18) O1 0.0263(17) 0.0311(18) 0.0186(16) -0.0039(14) 0.0067(13) 0.0041(13) O2 0.0243(17) 0.040(2) 0.0241(17) -0.0096(15) 0.0068(14) 0.0027(14) O3 0.0283(17) 0.0279(18) 0.0221(17) -0.0002(14) 0.0064(14) 0.0034(14) O4 0.0290(18) 0.0257(18) 0.0366(19) -0.0050(15) 0.0192(15) -0.0004(14) O5 0.0296(18) 0.037(2) 0.0175(16) -0.0061(14) 0.0059(13) -0.0046(14) O6 0.0262(17) 0.0322(19) 0.0242(17) -0.0085(14) 0.0121(14) -0.0035(14) O7 0.0300(18) 0.0308(18) 0.0227(17) -0.0024(14) 0.0123(14) 0.0062(14) O8 0.0245(17) 0.038(2) 0.0193(16) -0.0087(14) 0.0041(13) 0.0061(14) O9 0.0205(16) 0.042(2) 0.0271(18) 0.0106(16) 0.0046(14) 0.0040(14) O10 0.0254(17) 0.042(2) 0.0317(19) 0.0107(16) 0.0101(15) -0.0079(15) O11 0.0202(16) 0.047(2) 0.035(2) 0.0037(17) 0.0096(15) -0.0050(15) O12 0.0248(18) 0.050(2) 0.0285(19) 0.0074(17) 0.0015(15) 0.0113(16) O13 0.067(3) 0.070(3) 0.066(3) 0.001(3) 0.023(3) 0.016(3) O14 0.037(2) 0.033(2) 0.040(2) 0.0013(17) 0.0098(17) -0.0051(16) Zn1 0.0164(3) 0.0263(3) 0.0143(3) -0.0007(2) 0.00592(19) -0.00262(19) Zn2 0.0159(3) 0.0261(3) 0.0146(3) -0.0007(2) 0.00609(19) -0.00273(19) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 O2 1.261(5) . ? C1 O1 1.268(5) . ? C1 C2 1.495(6) . ? C2 C3 1.396(6) . ? C2 C7 1.400(6) . ? C3 C4 1.383(6) . ? C3 H3 0.95 . ? C4 C5 1.396(6) . ? C4 H4 0.95 . ? C5 C6 1.392(6) . ? C5 C8 1.495(6) . ? C6 C7 1.376(6) . ? C6 H6 0.95 . ? C7 H7 0.95 . ? C8 O3 1.257(5) . ? C8 O4 1.265(5) . ? C9 O6 1.255(5) . ? C9 O5 1.277(5) . ? C9 C10 1.494(6) . ? C10 C11 1.380(6) . ? C10 C15 1.397(6) . ? C11 C12 1.376(6) . ? C11 H11 0.95 . ? C12 C13 1.414(6) . ? C12 H12 0.95 . ? C13 C14 1.393(6) . ? C13 C16 1.510(6) . ? C14 C15 1.385(6) . ? C14 H14 0.95 . ? C15 H15 0.95 . ? C16 O7 1.254(5) . ? C16 O8 1.257(5) . ? C17 N1 1.335(6) . ? C17 C18 1.376(6) . ? C17 H17 0.95 . ? C18 C19 1.379(7) . ? C18 H18 0.95 . ? C19 C20 1.383(6) . ? C19 N3 1.440(5) . ? C20 C21 1.397(6) . ? C20 H20 0.95 . ? C21 N1 1.341(6) . ? C21 H21 0.95 . ? C22 O9 1.218(5) . ? C22 N3 1.406(6) . ? C22 C23 1.482(6) . ? C23 C24 1.371(6) . ? C23 C34 1.402(6) . ? C24 C25 1.402(6) . ? C24 H24 0.95 . ? C25 C26 1.380(7) . ? C25 H25 0.95 . ? C26 C35 1.409(6) . ? C26 C27 1.472(6) . ? C27 O11 1.222(5) . ? C27 N4 1.406(6) . ? C28 O12 1.206(6) . ? C28 N4 1.414(6) . ? C28 C29 1.482(6) . ? C29 C30 1.351(6) . ? C29 C35 1.417(6) . ? C30 C31 1.416(6) . ? C30 H30 0.95 . ? C31 C32 1.365(6) . ? C31 H31 0.95 . ? C32 C34 1.430(6) . ? C32 C33 1.480(6) . ? C33 O10 1.199(5) . ? C33 N3 1.404(6) . ? C34 C35 1.413(6) . ? C36 N2 1.340(6) . ? C36 C37 1.375(6) . ? C36 H36 0.95 . ? C37 C38 1.390(6) . ? C37 H37 0.95 . ? C38 C39 1.370(7) . ? C38 N4 1.436(6) 8_556 ? C39 C40 1.386(8) . ? C39 H39 0.95 . ? C40 N2 1.341(6) . ? C40 H40 0.95 . ? C41 N5 1.444(9) . ? C41 H41A 0.98 . ? C41 H41B 0.98 . ? C41 H41C 0.98 . ? C42 N5 1.451(8) . ? C42 H42A 0.98 . ? C42 H42B 0.98 . ? C42 H42C 0.98 . ? C43 O13 1.263(8) . ? C43 N5 1.332(8) . ? C44 N6 1.452(6) . ? C44 H44A 0.98 . ? C44 H44B 0.98 . ? C44 H44C 0.98 . ? C45 N6 1.449(7) . ? C45 H45A 0.98 . ? C45 H45B 0.98 . ? C45 H45C 0.98 . ? C46 O14 1.224(6) . ? C46 N6 1.330(6) . ? C47 N8 1.489(15) . ? C47 H47A 0.98 . ? C47 H47B 0.98 . ? C47 H47C 0.98 . ? C48 N8 1.430(14) . ? C48 H48A 0.98 . ? C48 H48B 0.98 . ? C48 H48C 0.98 . ? C49 O15 1.238(18) . ? C49 N8 1.377(17) . ? C50 N9 1.43(2) . ? C50 H50A 0.98 . ? C50 H50B 0.98 . ? C50 H50C 0.98 . ? C51 N9 1.46(3) . ? C51 H51A 0.98 . ? C51 H51B 0.98 . ? C51 H51C 0.98 . ? C52 O16 1.25(3) . ? C52 N9 1.36(3) . ? C53 N10 1.447(17) . ? C53 H53A 0.98 . ? C53 H53B 0.98 . ? C53 H53C 0.98 . ? C54 N10 1.82(5) . ? C54 H54A 0.98 . ? C54 H54B 0.98 . ? C54 H54C 0.98 . ? C55 O17 1.26(4) . ? C55 N10 1.335(16) . ? C56 N11 1.52(4) . ? C56 H56A 0.98 . ? C56 H56B 0.98 . ? C56 H56C 0.98 . ? C57 N11 1.522(14) . ? C57 H57A 0.98 . ? C57 H57B 0.98 . ? C57 H57C 0.98 . ? C58 O18 1.20(2) . ? C58 N11 1.330(14) . ? N1 Zn1 2.039(4) . ? N2 Zn2 2.021(4) . ? N4 C38 1.436(6) 8_455 ? O1 Zn1 2.040(3) . ? O2 Zn2 2.023(3) . ? O3 Zn1 2.052(3) 6 ? O4 Zn2 2.040(3) 6 ? O5 Zn1 2.049(3) . ? O6 Zn2 2.034(3) . ? O7 Zn1 2.047(3) 6_566 ? O8 Zn2 2.042(3) 6_566 ? Zn1 O7 2.047(3) 6_565 ? Zn1 O3 2.052(3) 6_556 ? Zn1 Zn2 2.9617(7) . ? Zn2 O4 2.040(3) 6_556 ? Zn2 O8 2.042(3) 6_565 ? 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 O2 C1 O1 125.2(4) . . ? O2 C1 C2 117.0(4) . . ? O1 C1 C2 117.9(4) . . ? C3 C2 C7 119.5(4) . . ? C3 C2 C1 119.1(4) . . ? C7 C2 C1 121.4(4) . . ? C4 C3 C2 119.6(4) . . ? C4 C3 H3 120.2 . . ? C2 C3 H3 120.2 . . ? C3 C4 C5 120.9(4) . . ? C3 C4 H4 119.5 . . ? C5 C4 H4 119.5 . . ? C6 C5 C4 119.1(4) . . ? C6 C5 C8 121.3(4) . . ? C4 C5 C8 119.6(4) . . ? C7 C6 C5 120.4(4) . . ? C7 C6 H6 119.8 . . ? C5 C6 H6 119.8 . . ? C6 C7 C2 120.4(4) . . ? C6 C7 H7 119.8 . . ? C2 C7 H7 119.8 . . ? O3 C8 O4 124.7(4) . . ? O3 C8 C5 118.0(4) . . ? O4 C8 C5 117.3(4) . . ? O6 C9 O5 124.9(4) . . ? O6 C9 C10 117.4(4) . . ? O5 C9 C10 117.6(4) . . ? C11 C10 C15 119.8(4) . . ? C11 C10 C9 119.2(4) . . ? C15 C10 C9 120.9(4) . . ? C12 C11 C10 121.1(4) . . ? C12 C11 H11 119.5 . . ? C10 C11 H11 119.5 . . ? C11 C12 C13 119.6(4) . . ? C11 C12 H12 120.2 . . ? C13 C12 H12 120.2 . . ? C14 C13 C12 119.1(4) . . ? C14 C13 C16 120.8(4) . . ? C12 C13 C16 120.0(4) . . ? C15 C14 C13 120.5(4) . . ? C15 C14 H14 119.8 . . ? C13 C14 H14 119.8 . . ? C14 C15 C10 119.9(4) . . ? C14 C15 H15 120.1 . . ? C10 C15 H15 120.1 . . ? O7 C16 O8 126.7(4) . . ? O7 C16 C13 116.9(4) . . ? O8 C16 C13 116.3(4) . . ? N1 C17 C18 123.9(5) . . ? N1 C17 H17 118.1 . . ? C18 C17 H17 118.1 . . ? C17 C18 C19 118.2(5) . . ? C17 C18 H18 120.9 . . ? C19 C18 H18 120.9 . . ? C18 C19 C20 119.8(4) . . ? C18 C19 N3 120.5(4) . . ? C20 C19 N3 119.7(4) . . ? C19 C20 C21 117.6(4) . . ? C19 C20 H20 121.2 . . ? C21 C20 H20 121.2 . . ? N1 C21 C20 123.3(4) . . ? N1 C21 H21 118.4 . . ? C20 C21 H21 118.4 . . ? O9 C22 N3 119.8(4) . . ? O9 C22 C23 123.3(4) . . ? N3 C22 C23 116.9(4) . . ? C24 C23 C34 120.0(4) . . ? C24 C23 C22 120.5(4) . . ? C34 C23 C22 119.5(4) . . ? C23 C24 C25 121.2(4) . . ? C23 C24 H24 119.4 . . ? C25 C24 H24 119.4 . . ? C26 C25 C24 119.5(4) . . ? C26 C25 H25 120.2 . . ? C24 C25 H25 120.2 . . ? C25 C26 C35 120.4(4) . . ? C25 C26 C27 119.5(4) . . ? C35 C26 C27 120.0(4) . . ? O11 C27 N4 120.0(4) . . ? O11 C27 C26 123.0(4) . . ? N4 C27 C26 117.0(4) . . ? O12 C28 N4 121.2(4) . . ? O12 C28 C29 122.4(5) . . ? N4 C28 C29 116.4(4) . . ? C30 C29 C35 120.6(4) . . ? C30 C29 C28 119.7(4) . . ? C35 C29 C28 119.7(4) . . ? C29 C30 C31 120.6(4) . . ? C29 C30 H30 119.7 . . ? C31 C30 H30 119.7 . . ? C32 C31 C30 120.5(4) . . ? C32 C31 H31 119.7 . . ? C30 C31 H31 119.7 . . ? C31 C32 C34 119.8(4) . . ? C31 C32 C33 119.9(4) . . ? C34 C32 C33 120.2(4) . . ? O10 C33 N3 121.0(4) . . ? O10 C33 C32 123.3(4) . . ? N3 C33 C32 115.7(4) . . ? C23 C34 C35 119.6(4) . . ? C23 C34 C32 121.4(4) . . ? C35 C34 C32 119.0(4) . . ? C26 C35 C34 119.2(4) . . ? C26 C35 C29 121.6(4) . . ? C34 C35 C29 119.2(4) . . ? N2 C36 C37 123.5(4) . . ? N2 C36 H36 118.3 . . ? C37 C36 H36 118.3 . . ? C36 C37 C38 118.4(4) . . ? C36 C37 H37 120.8 . . ? C38 C37 H37 120.8 . . ? C39 C38 C37 119.0(4) . . ? C39 C38 N4 120.1(4) . 8_556 ? C37 C38 N4 120.9(4) . 8_556 ? C38 C39 C40 118.9(5) . . ? C38 C39 H39 120.6 . . ? C40 C39 H39 120.6 . . ? N2 C40 C39 122.8(5) . . ? N2 C40 H40 118.6 . . ? C39 C40 H40 118.6 . . ? N5 C41 H41A 109.5 . . ? N5 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? N5 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? N5 C42 H42A 109.5 . . ? N5 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? N5 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? O13 C43 N5 123.8(7) . . ? N6 C44 H44A 109.5 . . ? N6 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? N6 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? N6 C45 H45A 109.5 . . ? N6 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? N6 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? O14 C46 N6 125.5(5) . . ? O15 C49 N8 120.3(13) . . ? C49 N8 C48 122.1(12) . . ? C49 N8 C47 118.0(10) . . ? C48 N8 C47 119.8(12) . . ? N9 C50 H50A 109.5 . . ? N9 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? N9 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? N9 C51 H51A 109.5 . . ? N9 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? N9 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? O16 C52 N9 122.9(17) . . ? C52 N9 C50 118.7(16) . . ? C52 N9 C51 122.5(17) . . ? C50 N9 C51 118.7(19) . . ? O17 C55 N10 123(2) . . ? C55 N10 C53 120.9(12) . . ? C55 N10 C54 118(2) . . ? C53 N10 C54 121(2) . . ? O18 C58 N11 128.0(17) . . ? C58 N11 C57 105.1(10) . . ? C58 N11 C56 114.6(14) . . ? C57 N11 C56 138.7(16) . . ? C17 N1 C21 117.2(4) . . ? C17 N1 Zn1 122.4(3) . . ? C21 N1 Zn1 120.4(3) . . ? C36 N2 C40 117.3(4) . . ? C36 N2 Zn2 120.8(3) . . ? C40 N2 Zn2 121.9(3) . . ? C33 N3 C22 126.0(4) . . ? C33 N3 C19 116.8(4) . . ? C22 N3 C19 117.2(4) . . ? C27 N4 C28 125.2(4) . . ? C27 N4 C38 118.8(4) . 8_455 ? C28 N4 C38 115.6(4) . 8_455 ? C43 N5 C41 118.9(6) . . ? C43 N5 C42 122.3(6) . . ? C41 N5 C42 118.8(6) . . ? C46 N6 C45 121.4(5) . . ? C46 N6 C44 120.1(4) . . ? C45 N6 C44 118.0(4) . . ? C1 O1 Zn1 132.5(3) . . ? C1 O2 Zn2 121.9(3) . . ? C8 O3 Zn1 134.7(3) . 6 ? C8 O4 Zn2 120.9(3) . 6 ? C9 O5 Zn1 117.6(3) . . ? C9 O6 Zn2 137.9(3) . . ? C16 O7 Zn1 125.0(3) . 6_566 ? C16 O8 Zn2 128.1(3) . 6_566 ? N1 Zn1 O1 98.45(14) . . ? N1 Zn1 O7 96.97(14) . 6_565 ? O1 Zn1 O7 89.92(13) . 6_565 ? N1 Zn1 O5 99.41(14) . . ? O1 Zn1 O5 162.14(13) . . ? O7 Zn1 O5 88.19(13) 6_565 . ? N1 Zn1 O3 107.96(14) . 6_556 ? O1 Zn1 O3 86.79(13) . 6_556 ? O7 Zn1 O3 155.07(13) 6_565 6_556 ? O5 Zn1 O3 87.47(13) . 6_556 ? N1 Zn1 Zn2 173.29(11) . . ? O1 Zn1 Zn2 75.25(9) . . ? O7 Zn1 Zn2 80.91(9) 6_565 . ? O5 Zn1 Zn2 86.92(9) . . ? O3 Zn1 Zn2 74.35(9) 6_556 . ? N2 Zn2 O2 100.14(14) . . ? N2 Zn2 O6 103.21(14) . . ? O2 Zn2 O6 156.65(13) . . ? N2 Zn2 O4 101.82(15) . 6_556 ? O2 Zn2 O4 88.29(14) . 6_556 ? O6 Zn2 O4 86.32(13) . 6_556 ? N2 Zn2 O8 94.29(14) . 6_565 ? O2 Zn2 O8 90.22(14) . 6_565 ? O6 Zn2 O8 88.72(13) . 6_565 ? O4 Zn2 O8 163.83(13) 6_556 6_565 ? N2 Zn2 Zn1 171.82(12) . . ? O2 Zn2 Zn1 84.34(9) . . ? O6 Zn2 Zn1 72.58(9) . . ? O4 Zn2 Zn1 85.07(9) 6_556 . ? O8 Zn2 Zn1 78.76(9) 6_565 . ? # SQUEEZE RESULTS (APPEND TO CIF) 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 1 0.000 -0.011 0.250 112.8 -0.5 2 0.000 0.011 0.750 112.7 -0.2 3 0.500 0.489 0.250 112.8 -0.5 4 0.500 0.511 0.750 112.8 -0.2 _platon_squeeze_details ; ; # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ # END of CIF