# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_section_title ;Structural Transformations in Dinuclear Zinc Complexes Involving Zn-Zn Bonds ; _publ_contact_author_name 'Yi-Chou Tsai' _publ_contact_author_email YICTSAI@MX.NTHU.EDU.TW loop_ _publ_author_name 'Yi-Chou Tsai.' 'Jenn-Kang Hwang.' 'Yang-Miin Lin.' 'Duan-Yen Lu.' ; Jen-Shiang Yu ; # Attachment 'compound_5.cif' data_5132 _database_code_depnum_ccdc_archive 'CCDC 647437' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H88 N4 O Si2 Zn2' _chemical_formula_sum 'C56 H88 N4 O Si2 Zn2' _chemical_formula_weight 1020.22 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.1906(2) _cell_length_b 20.2619(4) _cell_length_c 21.1216(4) _cell_angle_alpha 86.1410(10) _cell_angle_beta 76.3280(10) _cell_angle_gamma 85.5180(10) _cell_volume 5461.42(17) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 150756 _cell_measurement_theta_min 2.037 _cell_measurement_theta_max 25.35 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.241 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2192 _exptl_absorpt_coefficient_mu 0.963 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6833 _exptl_absorpt_correction_T_max 0.7666 _exptl_absorpt_process_details ; ? ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 68886 _diffrn_reflns_av_R_equivalents 0.0705 _diffrn_reflns_av_sigmaI/netI 0.0788 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 25.37 _reflns_number_total 19825 _reflns_number_gt 13239 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 19' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.1087P)^2^+0.0000P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19825 _refine_ls_number_parameters 1070 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0979 _refine_ls_R_factor_gt 0.0604 _refine_ls_wR_factor_ref 0.1856 _refine_ls_wR_factor_gt 0.1695 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.31138(4) 0.84909(3) 0.20720(2) 0.03318(15) Uani 1 1 d . . . Zn2 Zn 0.09644(4) 0.84981(3) 0.23144(2) 0.03398(15) Uani 1 1 d . . . Zn3 Zn 0.29877(4) 0.63217(3) 0.73496(2) 0.03138(14) Uani 1 1 d . . . Zn4 Zn 0.08472(4) 0.64163(3) 0.73354(2) 0.03186(15) Uani 1 1 d . . . Si1 Si 0.21959(9) 0.83268(7) 0.08590(6) 0.0360(3) Uani 1 1 d . . . Si2 Si 0.18870(9) 0.86170(6) 0.35333(6) 0.0337(3) Uani 1 1 d . . . Si3 Si 0.24322(9) 0.60815(6) 0.60221(5) 0.0325(3) Uani 1 1 d . . . Si4 Si 0.13829(9) 0.67358(6) 0.86379(5) 0.0315(3) Uani 1 1 d . . . N1 N 0.3183(3) 0.81695(18) 0.12782(16) 0.0351(9) Uani 1 1 d . . . N2 N 0.1113(3) 0.86160(18) 0.14354(16) 0.0350(9) Uani 1 1 d . . . N3 N 0.0916(3) 0.83939(18) 0.31820(16) 0.0332(8) Uani 1 1 d . . . N4 N 0.2926(3) 0.87970(17) 0.28881(16) 0.0309(8) Uani 1 1 d . . . N5 N 0.3196(2) 0.59053(17) 0.65862(15) 0.0290(8) Uani 1 1 d . . . N6 N 0.1283(3) 0.64682(17) 0.64533(16) 0.0321(8) Uani 1 1 d . . . N7 N 0.0577(3) 0.64128(18) 0.82177(15) 0.0321(8) Uani 1 1 d . . . N8 N 0.2628(2) 0.67244(17) 0.81273(15) 0.0293(8) Uani 1 1 d . . . C1 C 0.4141(3) 0.7781(2) 0.1039(2) 0.0355(11) Uani 1 1 d . . . C2 C 0.5024(3) 0.8104(2) 0.0689(2) 0.0401(11) Uani 1 1 d . . . C3 C 0.5028(4) 0.8853(3) 0.0559(2) 0.0457(12) Uani 1 1 d . . . H3 H 0.4296 0.9027 0.0641 0.055 Uiso 1 1 calc R . . C4 C 0.5526(5) 0.9164(3) 0.1029(3) 0.0781(19) Uani 1 1 d . . . H4A H 0.5517 0.9635 0.0941 0.117 Uiso 1 1 calc R . . H4B H 0.6235 0.8987 0.0978 0.117 Uiso 1 1 calc R . . H4C H 0.5143 0.9068 0.1468 0.117 Uiso 1 1 calc R . . C5 C 0.5543(5) 0.9055(3) -0.0150(3) 0.092(2) Uani 1 1 d . . . H5A H 0.5520 0.9530 -0.0205 0.137 Uiso 1 1 calc R . . H5B H 0.5174 0.8881 -0.0436 0.137 Uiso 1 1 calc R . . H5C H 0.6258 0.8881 -0.0251 0.137 Uiso 1 1 calc R . . C6 C 0.5969(4) 0.7724(3) 0.0495(2) 0.0498(13) Uani 1 1 d . . . H6 H 0.6563 0.7934 0.0275 0.060 Uiso 1 1 calc R . . C7 C 0.6045(4) 0.7051(3) 0.0619(2) 0.0550(14) Uani 1 1 d . . . H7 H 0.6677 0.6808 0.0477 0.066 Uiso 1 1 calc R . . C8 C 0.5175(4) 0.6742(3) 0.0956(2) 0.0516(13) Uani 1 1 d . . . H8 H 0.5224 0.6286 0.1041 0.062 Uiso 1 1 calc R . . C9 C 0.4220(3) 0.7095(2) 0.1175(2) 0.0408(11) Uani 1 1 d . . . C10 C 0.3318(4) 0.6718(2) 0.1598(2) 0.0435(12) Uani 1 1 d . . . H10 H 0.2682 0.7013 0.1649 0.052 Uiso 1 1 calc R . . C11 C 0.3118(5) 0.6089(3) 0.1305(3) 0.0670(16) Uani 1 1 d . . . H11A H 0.2541 0.5881 0.1591 0.101 Uiso 1 1 calc R . . H11B H 0.3731 0.5790 0.1248 0.101 Uiso 1 1 calc R . . H11C H 0.2956 0.6198 0.0889 0.101 Uiso 1 1 calc R . . C12 C 0.3530(4) 0.6562(3) 0.2281(2) 0.0607(15) Uani 1 1 d . . . H12A H 0.2961 0.6332 0.2551 0.091 Uiso 1 1 calc R . . H12B H 0.3595 0.6967 0.2474 0.091 Uiso 1 1 calc R . . H12C H 0.4167 0.6288 0.2243 0.091 Uiso 1 1 calc R . . C13 C 0.2484(4) 0.8960(3) 0.0164(2) 0.0528(14) Uani 1 1 d . . . H13A H 0.3084 0.8805 -0.0157 0.079 Uiso 1 1 calc R . . H13B H 0.2623 0.9369 0.0323 0.079 Uiso 1 1 calc R . . H13C H 0.1892 0.9031 -0.0029 0.079 Uiso 1 1 calc R . . C14 C 0.2002(4) 0.7565(3) 0.0474(3) 0.0583(15) Uani 1 1 d . . . H14A H 0.2633 0.7435 0.0164 0.087 Uiso 1 1 calc R . . H14B H 0.1441 0.7650 0.0255 0.087 Uiso 1 1 calc R . . H14C H 0.1832 0.7215 0.0804 0.087 Uiso 1 1 calc R . . C15 C 0.0169(3) 0.8943(2) 0.1283(2) 0.0349(10) Uani 1 1 d . . . C16 C 0.0069(3) 0.9631(2) 0.1203(2) 0.0367(11) Uani 1 1 d . . . C17 C 0.0898(4) 1.0076(2) 0.1270(2) 0.0446(12) Uani 1 1 d . . . H17 H 0.1538 0.9799 0.1278 0.053 Uiso 1 1 calc R . . C18 C 0.0547(4) 1.0420(3) 0.1922(3) 0.0634(15) Uani 1 1 d . . . H18A H 0.1078 1.0700 0.1966 0.095 Uiso 1 1 calc R . . H18B H 0.0438 1.0090 0.2276 0.095 Uiso 1 1 calc R . . H18C H -0.0093 1.0683 0.1930 0.095 Uiso 1 1 calc R . . C19 C 0.1146(5) 1.0591(3) 0.0707(3) 0.0700(17) Uani 1 1 d . . . H19A H 0.1684 1.0856 0.0768 0.105 Uiso 1 1 calc R . . H19B H 0.0528 1.0870 0.0692 0.105 Uiso 1 1 calc R . . H19C H 0.1383 1.0371 0.0304 0.105 Uiso 1 1 calc R . . C20 C -0.0862(4) 0.9922(3) 0.1100(3) 0.0547(14) Uani 1 1 d . . . H20 H -0.0927 1.0380 0.1036 0.066 Uiso 1 1 calc R . . C21 C -0.1693(4) 0.9564(3) 0.1089(3) 0.0601(15) Uani 1 1 d . . . H21 H -0.2313 0.9778 0.1024 0.072 Uiso 1 1 calc R . . C22 C -0.1601(4) 0.8885(3) 0.1173(3) 0.0527(14) Uani 1 1 d . . . H22 H -0.2164 0.8640 0.1164 0.063 Uiso 1 1 calc R . . C23 C -0.0677(4) 0.8560(2) 0.1273(2) 0.0412(11) Uani 1 1 d . . . C24 C -0.0639(4) 0.7807(2) 0.1389(3) 0.0543(14) Uani 1 1 d . . . H24 H 0.0084 0.7655 0.1390 0.065 Uiso 1 1 calc R . . C25 C -0.0951(5) 0.7463(3) 0.0843(4) 0.097(2) Uani 1 1 d . . . H25A H -0.0901 0.6992 0.0927 0.146 Uiso 1 1 calc R . . H25B H -0.0489 0.7576 0.0432 0.146 Uiso 1 1 calc R . . H25C H -0.1656 0.7606 0.0828 0.146 Uiso 1 1 calc R . . C26 C -0.1324(5) 0.7630(3) 0.2069(3) 0.092(2) Uani 1 1 d . . . H26A H -0.1291 0.7158 0.2148 0.139 Uiso 1 1 calc R . . H26B H -0.2035 0.7789 0.2087 0.139 Uiso 1 1 calc R . . H26C H -0.1073 0.7834 0.2395 0.139 Uiso 1 1 calc R . . C27 C -0.0051(3) 0.8125(2) 0.3548(2) 0.0348(11) Uani 1 1 d . . . C28 C -0.0944(3) 0.8561(2) 0.3762(2) 0.0412(11) Uani 1 1 d . . . C29 C -0.0936(4) 0.9305(3) 0.3642(3) 0.0646(16) Uani 1 1 d . . . H29 H -0.0208 0.9406 0.3457 0.078 Uiso 1 1 calc R . . C30 C -0.1552(5) 0.9538(3) 0.3128(4) 0.0909(16) Uani 1 1 d . . . H30A H -0.1545 1.0011 0.3061 0.136 Uiso 1 1 calc R . . H30B H -0.2261 0.9415 0.3276 0.136 Uiso 1 1 calc R . . H30C H -0.1236 0.9334 0.2725 0.136 Uiso 1 1 calc R . . C31 C -0.1293(5) 0.9658(3) 0.4303(4) 0.0942(16) Uani 1 1 d . . . H31A H -0.1287 1.0130 0.4218 0.141 Uiso 1 1 calc R . . H31B H -0.0823 0.9519 0.4578 0.141 Uiso 1 1 calc R . . H31C H -0.1988 0.9544 0.4517 0.141 Uiso 1 1 calc R . . C32 C -0.1889(4) 0.8278(3) 0.4071(2) 0.0495(13) Uani 1 1 d . . . H32 H -0.2482 0.8556 0.4216 0.059 Uiso 1 1 calc R . . C33 C -0.1961(4) 0.7602(3) 0.4166(2) 0.0531(14) Uani 1 1 d . . . H33 H -0.2599 0.7430 0.4363 0.064 Uiso 1 1 calc R . . C34 C -0.1092(4) 0.7188(3) 0.3970(2) 0.0475(13) Uani 1 1 d . . . H34 H -0.1142 0.6734 0.4051 0.057 Uiso 1 1 calc R . . C35 C -0.0117(3) 0.7434(2) 0.3647(2) 0.0354(10) Uani 1 1 d . . . C36 C 0.0789(4) 0.6948(2) 0.3399(2) 0.0429(12) Uani 1 1 d . . . H36 H 0.1420 0.7195 0.3264 0.051 Uiso 1 1 calc R . . C37 C 0.0623(5) 0.6631(3) 0.2800(4) 0.0909(16) Uani 1 1 d . . . H37A H 0.1206 0.6325 0.2638 0.136 Uiso 1 1 calc R . . H37B H 0.0565 0.6969 0.2468 0.136 Uiso 1 1 calc R . . H37C H -0.0007 0.6398 0.2917 0.136 Uiso 1 1 calc R . . C38 C 0.0968(5) 0.6419(3) 0.3917(4) 0.0942(16) Uani 1 1 d . . . H38A H 0.1554 0.6124 0.3734 0.141 Uiso 1 1 calc R . . H38B H 0.0355 0.6172 0.4062 0.141 Uiso 1 1 calc R . . H38C H 0.1106 0.6627 0.4280 0.141 Uiso 1 1 calc R . . C39 C 0.1523(4) 0.9343(3) 0.4055(2) 0.0553(14) Uani 1 1 d . . . H39A H 0.2104 0.9432 0.4231 0.083 Uiso 1 1 calc R . . H39B H 0.0934 0.9248 0.4406 0.083 Uiso 1 1 calc R . . H39C H 0.1345 0.9724 0.3798 0.083 Uiso 1 1 calc R . . C40 C 0.2201(4) 0.7929(3) 0.4103(2) 0.0492(13) Uani 1 1 d . . . H40A H 0.2742 0.8052 0.4298 0.074 Uiso 1 1 calc R . . H40B H 0.2435 0.7536 0.3866 0.074 Uiso 1 1 calc R . . H40C H 0.1587 0.7845 0.4439 0.074 Uiso 1 1 calc R . . C41 C 0.3811(3) 0.9132(2) 0.29679(19) 0.0336(10) Uani 1 1 d . . . C42 C 0.3822(4) 0.9824(2) 0.2867(2) 0.0462(12) Uani 1 1 d . . . C43 C 0.2962(4) 1.0242(2) 0.2628(3) 0.0510(13) Uani 1 1 d . . . H43 H 0.2363 0.9969 0.2684 0.061 Uiso 1 1 calc R . . C44 C 0.3327(5) 1.0427(3) 0.1903(3) 0.082(2) Uani 1 1 d . . . H44A H 0.2778 1.0686 0.1756 0.124 Uiso 1 1 calc R . . H44B H 0.3501 1.0031 0.1665 0.124 Uiso 1 1 calc R . . H44C H 0.3932 1.0681 0.1832 0.124 Uiso 1 1 calc R . . C45 C 0.2594(5) 1.0856(3) 0.3017(3) 0.083(2) Uani 1 1 d . . . H45A H 0.2050 1.1101 0.2852 0.124 Uiso 1 1 calc R . . H45B H 0.3170 1.1130 0.2978 0.124 Uiso 1 1 calc R . . H45C H 0.2330 1.0726 0.3468 0.124 Uiso 1 1 calc R . . C46 C 0.4688(4) 1.0132(3) 0.2929(3) 0.0697(17) Uani 1 1 d . . . H46 H 0.4699 1.0590 0.2862 0.084 Uiso 1 1 calc R . . C47 C 0.5540(4) 0.9777(3) 0.3088(3) 0.079(2) Uani 1 1 d . . . H47 H 0.6115 0.9992 0.3133 0.095 Uiso 1 1 calc R . . C48 C 0.5521(4) 0.9098(3) 0.3179(3) 0.0667(17) Uani 1 1 d . . . H48 H 0.6094 0.8860 0.3286 0.080 Uiso 1 1 calc R . . C49 C 0.4687(3) 0.8758(2) 0.3118(2) 0.0419(12) Uani 1 1 d . . . C50 C 0.4756(4) 0.8009(2) 0.3175(2) 0.0442(12) Uani 1 1 d . . . H50 H 0.4053 0.7864 0.3208 0.053 Uiso 1 1 calc R . . C51 C 0.5468(4) 0.7726(3) 0.2560(3) 0.0625(15) Uani 1 1 d . . . H51A H 0.5497 0.7250 0.2603 0.094 Uiso 1 1 calc R . . H51B H 0.6158 0.7875 0.2504 0.094 Uiso 1 1 calc R . . H51C H 0.5196 0.7874 0.2188 0.094 Uiso 1 1 calc R . . C52 C 0.5106(4) 0.7731(3) 0.3787(3) 0.0614(15) Uani 1 1 d . . . H52A H 0.5126 0.7256 0.3803 0.092 Uiso 1 1 calc R . . H52B H 0.4621 0.7893 0.4167 0.092 Uiso 1 1 calc R . . H52C H 0.5790 0.7871 0.3774 0.092 Uiso 1 1 calc R . . C53 C 0.4130(3) 0.5467(2) 0.64469(19) 0.0326(10) Uani 1 1 d . . . C54 C 0.4075(3) 0.4780(2) 0.6617(2) 0.0371(11) Uani 1 1 d . . . C55 C 0.3077(3) 0.4475(2) 0.6999(2) 0.0391(11) Uani 1 1 d . . . H55 H 0.2495 0.4809 0.7008 0.047 Uiso 1 1 calc R . . C56 C 0.3153(4) 0.4302(3) 0.7704(2) 0.0578(14) Uani 1 1 d . . . H56A H 0.3312 0.4688 0.7892 0.087 Uiso 1 1 calc R . . H56B H 0.3697 0.3959 0.7709 0.087 Uiso 1 1 calc R . . H56C H 0.2499 0.4149 0.7953 0.087 Uiso 1 1 calc R . . C57 C 0.2837(4) 0.3866(3) 0.6691(3) 0.0571(14) Uani 1 1 d . . . H57A H 0.2201 0.3696 0.6947 0.086 Uiso 1 1 calc R . . H57B H 0.3400 0.3533 0.6674 0.086 Uiso 1 1 calc R . . H57C H 0.2759 0.3985 0.6256 0.086 Uiso 1 1 calc R . . C58 C 0.4991(4) 0.4365(3) 0.6467(2) 0.0509(13) Uani 1 1 d . . . H58 H 0.4957 0.3914 0.6578 0.061 Uiso 1 1 calc R . . C59 C 0.5938(4) 0.4607(3) 0.6160(3) 0.0591(15) Uani 1 1 d . . . H59 H 0.6536 0.4323 0.6063 0.071 Uiso 1 1 calc R . . C60 C 0.5989(4) 0.5271(3) 0.5999(2) 0.0538(14) Uani 1 1 d . . . H60 H 0.6631 0.5432 0.5789 0.065 Uiso 1 1 calc R . . C61 C 0.5103(3) 0.5720(2) 0.6142(2) 0.0418(12) Uani 1 1 d . . . C62 C 0.5236(4) 0.6452(3) 0.5987(2) 0.0552(14) Uani 1 1 d . . . H62 H 0.4537 0.6678 0.6049 0.066 Uiso 1 1 calc R . . C63 C 0.5791(5) 0.6730(3) 0.6460(3) 0.0798(19) Uani 1 1 d . . . H63A H 0.5871 0.7195 0.6356 0.120 Uiso 1 1 calc R . . H63B H 0.6467 0.6503 0.6422 0.120 Uiso 1 1 calc R . . H63C H 0.5383 0.6669 0.6898 0.120 Uiso 1 1 calc R . . C64 C 0.5819(5) 0.6596(4) 0.5279(3) 0.094(2) Uani 1 1 d . . . H64A H 0.5882 0.7064 0.5200 0.141 Uiso 1 1 calc R . . H64B H 0.5437 0.6440 0.4990 0.141 Uiso 1 1 calc R . . H64C H 0.6503 0.6373 0.5203 0.141 Uiso 1 1 calc R . . C65 C 0.2238(4) 0.5294(3) 0.5668(2) 0.0497(13) Uani 1 1 d . . . H65A H 0.2901 0.5105 0.5435 0.075 Uiso 1 1 calc R . . H65B H 0.1784 0.5384 0.5374 0.075 Uiso 1 1 calc R . . H65C H 0.1929 0.4987 0.6012 0.075 Uiso 1 1 calc R . . C66 C 0.3019(4) 0.6630(3) 0.5308(2) 0.0515(14) Uani 1 1 d . . . H66A H 0.3655 0.6416 0.5067 0.077 Uiso 1 1 calc R . . H66B H 0.3167 0.7041 0.5457 0.077 Uiso 1 1 calc R . . H66C H 0.2537 0.6715 0.5031 0.077 Uiso 1 1 calc R . . C67 C 0.0578(3) 0.6900(2) 0.61566(19) 0.0338(10) Uani 1 1 d . . . C68 C 0.0690(3) 0.7581(2) 0.6079(2) 0.0373(11) Uani 1 1 d . . . C69 C 0.1485(4) 0.7923(2) 0.6332(2) 0.0443(12) Uani 1 1 d . . . H69 H 0.1968 0.7577 0.6462 0.053 Uiso 1 1 calc R . . C70 C 0.0932(4) 0.8284(3) 0.6945(2) 0.0593(15) Uani 1 1 d . . . H70A H 0.1436 0.8499 0.7107 0.089 Uiso 1 1 calc R . . H70B H 0.0595 0.7970 0.7273 0.089 Uiso 1 1 calc R . . H70C H 0.0419 0.8609 0.6841 0.089 Uiso 1 1 calc R . . C71 C 0.2144(5) 0.8398(3) 0.5825(2) 0.0634(16) Uani 1 1 d . . . H71A H 0.2632 0.8591 0.6019 0.095 Uiso 1 1 calc R . . H71B H 0.1691 0.8742 0.5685 0.095 Uiso 1 1 calc R . . H71C H 0.2518 0.8156 0.5457 0.095 Uiso 1 1 calc R . . C72 C -0.0002(4) 0.7978(3) 0.5787(2) 0.0544(14) Uani 1 1 d . . . H72 H 0.0073 0.8432 0.5724 0.065 Uiso 1 1 calc R . . C73 C -0.0806(4) 0.7703(3) 0.5589(3) 0.0617(15) Uani 1 1 d . . . H73 H -0.1257 0.7971 0.5388 0.074 Uiso 1 1 calc R . . C74 C -0.0927(4) 0.7044(3) 0.5690(2) 0.0522(13) Uani 1 1 d . . . H74 H -0.1476 0.6868 0.5565 0.063 Uiso 1 1 calc R . . C75 C -0.0255(3) 0.6620(2) 0.5976(2) 0.0402(11) Uani 1 1 d . . . C76 C -0.0458(4) 0.5895(3) 0.6109(2) 0.0486(13) Uani 1 1 d . . . H76 H 0.0206 0.5654 0.6133 0.058 Uiso 1 1 calc R . . C77 C -0.0859(5) 0.5598(3) 0.5574(3) 0.0707(17) Uani 1 1 d . . . H77A H -0.0969 0.5138 0.5685 0.106 Uiso 1 1 calc R . . H77B H -0.0353 0.5642 0.5167 0.106 Uiso 1 1 calc R . . H77C H -0.1507 0.5829 0.5535 0.106 Uiso 1 1 calc R . . C78 C -0.1221(4) 0.5776(3) 0.6759(3) 0.0664(16) Uani 1 1 d . . . H78A H -0.1326 0.5311 0.6833 0.100 Uiso 1 1 calc R . . H78B H -0.1877 0.6016 0.6754 0.100 Uiso 1 1 calc R . . H78C H -0.0945 0.5926 0.7102 0.100 Uiso 1 1 calc R . . C79 C -0.0422(3) 0.6161(2) 0.85571(19) 0.0316(10) Uani 1 1 d . . . C80 C -0.1338(3) 0.6587(2) 0.8649(2) 0.0379(11) Uani 1 1 d . . . C81 C -0.1345(4) 0.7294(2) 0.8378(2) 0.0451(12) Uani 1 1 d . . . H81 H -0.0620 0.7421 0.8265 0.054 Uiso 1 1 calc R . . C82 C -0.1979(4) 0.7785(3) 0.8861(3) 0.0731(18) Uani 1 1 d . . . H82A H -0.1943 0.8225 0.8661 0.110 Uiso 1 1 calc R . . H82B H -0.1698 0.7769 0.9242 0.110 Uiso 1 1 calc R . . H82C H -0.2695 0.7672 0.8984 0.110 Uiso 1 1 calc R . . C83 C -0.1740(5) 0.7348(3) 0.7752(3) 0.0744(18) Uani 1 1 d . . . H83A H -0.1728 0.7799 0.7581 0.112 Uiso 1 1 calc R . . H83B H -0.2443 0.7211 0.7846 0.112 Uiso 1 1 calc R . . H83C H -0.1299 0.7067 0.7437 0.112 Uiso 1 1 calc R . . C84 C -0.2276(4) 0.6329(3) 0.8993(2) 0.0545(14) Uani 1 1 d . . . H84 H -0.2886 0.6604 0.9067 0.065 Uiso 1 1 calc R . . C85 C -0.2319(4) 0.5682(3) 0.9224(3) 0.0594(15) Uani 1 1 d . . . H85 H -0.2950 0.5525 0.9459 0.071 Uiso 1 1 calc R . . C86 C -0.1436(4) 0.5268(3) 0.9109(2) 0.0517(13) Uani 1 1 d . . . H86 H -0.1473 0.4827 0.9262 0.062 Uiso 1 1 calc R . . C87 C -0.0476(3) 0.5494(2) 0.8767(2) 0.0357(11) Uani 1 1 d . . . C88 C 0.0454(4) 0.4994(2) 0.8576(2) 0.0403(11) Uani 1 1 d . . . H88 H 0.1086 0.5240 0.8434 0.048 Uiso 1 1 calc R . . C89 C 0.0602(4) 0.4508(3) 0.9133(2) 0.0611(15) Uani 1 1 d . . . H89A H 0.1199 0.4209 0.8984 0.092 Uiso 1 1 calc R . . H89B H -0.0010 0.4261 0.9281 0.092 Uiso 1 1 calc R . . H89C H 0.0709 0.4747 0.9487 0.092 Uiso 1 1 calc R . . C90 C 0.0309(4) 0.4636(3) 0.7995(3) 0.0640(16) Uani 1 1 d . . . H90A H 0.0889 0.4319 0.7863 0.096 Uiso 1 1 calc R . . H90B H 0.0275 0.4952 0.7640 0.096 Uiso 1 1 calc R . . H90C H -0.0327 0.4411 0.8117 0.096 Uiso 1 1 calc R . . C91 C 0.0945(3) 0.7600(2) 0.8880(2) 0.0434(12) Uani 1 1 d . . . H91A H 0.1415 0.7757 0.9112 0.065 Uiso 1 1 calc R . . H91B H 0.0253 0.7605 0.9156 0.065 Uiso 1 1 calc R . . H91C H 0.0941 0.7882 0.8497 0.065 Uiso 1 1 calc R . . C92 C 0.1335(4) 0.6253(2) 0.9421(2) 0.0436(12) Uani 1 1 d . . . H92A H 0.1787 0.6435 0.9651 0.065 Uiso 1 1 calc R . . H92B H 0.1561 0.5799 0.9336 0.065 Uiso 1 1 calc R . . H92C H 0.0631 0.6276 0.9682 0.065 Uiso 1 1 calc R . . C93 C 0.3443(3) 0.6962(2) 0.8390(2) 0.0335(10) Uani 1 1 d . . . C94 C 0.4025(3) 0.6520(2) 0.8733(2) 0.0400(11) Uani 1 1 d . . . C95 C 0.3986(4) 0.5777(2) 0.8731(2) 0.0500(13) Uani 1 1 d . . . H95 H 0.3326 0.5689 0.8626 0.060 Uiso 1 1 calc R . . C96 C 0.4883(4) 0.5505(3) 0.8179(3) 0.0615(15) Uani 1 1 d . . . H96A H 0.4855 0.5034 0.8170 0.092 Uiso 1 1 calc R . . H96B H 0.5543 0.5604 0.8256 0.092 Uiso 1 1 calc R . . H96C H 0.4809 0.5710 0.7767 0.092 Uiso 1 1 calc R . . C97 C 0.4024(5) 0.5401(3) 0.9376(3) 0.0782(19) Uani 1 1 d . . . H97A H 0.3984 0.4936 0.9332 0.117 Uiso 1 1 calc R . . H97B H 0.3445 0.5558 0.9711 0.117 Uiso 1 1 calc R . . H97C H 0.4667 0.5474 0.9490 0.117 Uiso 1 1 calc R . . C98 C 0.4721(4) 0.6779(3) 0.9035(3) 0.0578(15) Uani 1 1 d . . . H98 H 0.5094 0.6493 0.9273 0.069 Uiso 1 1 calc R . . C99 C 0.4875(4) 0.7432(3) 0.8994(3) 0.0640(16) Uani 1 1 d . . . H99 H 0.5321 0.7595 0.9219 0.077 Uiso 1 1 calc R . . C100 C 0.4365(4) 0.7856(3) 0.8617(3) 0.0564(14) Uani 1 1 d . . . H100 H 0.4501 0.8302 0.8572 0.068 Uiso 1 1 calc R . . C101 C 0.3654(3) 0.7633(2) 0.8305(2) 0.0389(11) Uani 1 1 d . . . C102 C 0.3166(4) 0.8110(2) 0.7848(2) 0.0444(12) Uani 1 1 d . . . H102 H 0.2510 0.7931 0.7818 0.053 Uiso 1 1 calc R . . C103 C 0.2897(4) 0.8809(2) 0.8098(3) 0.0611(15) Uani 1 1 d . . . H10A H 0.2591 0.9082 0.7794 0.092 Uiso 1 1 calc R . . H10B H 0.3522 0.8995 0.8142 0.092 Uiso 1 1 calc R . . H10C H 0.2409 0.8788 0.8514 0.092 Uiso 1 1 calc R . . C104 C 0.3885(4) 0.8128(3) 0.7156(3) 0.0652(16) Uani 1 1 d . . . H10D H 0.3576 0.8430 0.6875 0.098 Uiso 1 1 calc R . . H10E H 0.3974 0.7693 0.6990 0.098 Uiso 1 1 calc R . . H10F H 0.4554 0.8272 0.7173 0.098 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 Zn1 0.0274(3) 0.0387(3) 0.0336(3) -0.0053(2) -0.0074(2) 0.0006(2) Zn2 0.0278(3) 0.0388(3) 0.0355(3) 0.0025(2) -0.0091(2) -0.0020(2) Zn3 0.0280(3) 0.0333(3) 0.0327(3) -0.0048(2) -0.0066(2) -0.0007(2) Zn4 0.0279(3) 0.0373(3) 0.0294(3) 0.0001(2) -0.0053(2) -0.0016(2) Si1 0.0321(7) 0.0429(8) 0.0345(7) -0.0058(6) -0.0119(5) 0.0053(6) Si2 0.0309(7) 0.0388(8) 0.0317(6) -0.0026(5) -0.0067(5) -0.0057(6) Si3 0.0309(6) 0.0366(8) 0.0293(6) -0.0025(5) -0.0069(5) 0.0027(5) Si4 0.0329(7) 0.0322(7) 0.0291(6) -0.0019(5) -0.0056(5) -0.0054(5) N1 0.033(2) 0.036(2) 0.036(2) -0.0086(17) -0.0101(16) 0.0105(17) N2 0.0290(19) 0.041(2) 0.036(2) 0.0012(17) -0.0125(16) 0.0039(17) N3 0.0289(19) 0.037(2) 0.0342(19) 0.0023(16) -0.0081(15) -0.0043(16) N4 0.0296(19) 0.032(2) 0.0327(19) -0.0032(16) -0.0099(15) -0.0023(16) N5 0.0281(19) 0.029(2) 0.0288(18) -0.0026(15) -0.0056(15) 0.0010(16) N6 0.0326(19) 0.032(2) 0.0321(19) 0.0014(16) -0.0114(15) 0.0019(16) N7 0.0280(19) 0.038(2) 0.0288(18) -0.0017(16) -0.0023(15) -0.0053(16) N8 0.0286(18) 0.028(2) 0.0317(19) -0.0006(15) -0.0075(15) -0.0031(16) C1 0.027(2) 0.045(3) 0.033(2) -0.008(2) -0.0056(19) 0.007(2) C2 0.035(3) 0.050(3) 0.034(2) -0.006(2) -0.010(2) 0.007(2) C3 0.037(3) 0.051(3) 0.049(3) -0.005(2) -0.010(2) 0.000(2) C4 0.065(4) 0.053(4) 0.131(6) -0.018(4) -0.048(4) -0.004(3) C5 0.103(5) 0.069(5) 0.075(4) 0.012(3) 0.028(4) 0.001(4) C6 0.029(3) 0.067(4) 0.049(3) -0.008(3) -0.002(2) 0.002(3) C7 0.041(3) 0.057(4) 0.059(3) -0.008(3) -0.002(3) 0.020(3) C8 0.050(3) 0.045(3) 0.056(3) -0.003(3) -0.011(3) 0.012(3) C9 0.038(3) 0.044(3) 0.039(3) -0.007(2) -0.009(2) 0.006(2) C10 0.037(3) 0.037(3) 0.056(3) -0.005(2) -0.011(2) 0.002(2) C11 0.071(4) 0.045(4) 0.087(4) -0.010(3) -0.023(3) 0.000(3) C12 0.052(3) 0.069(4) 0.058(3) 0.013(3) -0.011(3) 0.000(3) C13 0.045(3) 0.074(4) 0.037(3) 0.002(2) -0.008(2) 0.010(3) C14 0.053(3) 0.072(4) 0.059(3) -0.029(3) -0.027(3) 0.009(3) C15 0.027(2) 0.037(3) 0.040(2) -0.002(2) -0.0104(19) 0.006(2) C16 0.030(2) 0.038(3) 0.044(3) -0.006(2) -0.013(2) 0.005(2) C17 0.041(3) 0.038(3) 0.054(3) -0.006(2) -0.009(2) -0.001(2) C18 0.060(4) 0.053(4) 0.081(4) -0.020(3) -0.019(3) -0.007(3) C19 0.080(4) 0.047(4) 0.083(4) 0.012(3) -0.021(3) -0.017(3) C20 0.053(3) 0.032(3) 0.084(4) -0.002(3) -0.028(3) 0.004(3) C21 0.048(3) 0.048(4) 0.091(4) -0.003(3) -0.034(3) 0.010(3) C22 0.038(3) 0.047(4) 0.081(4) 0.001(3) -0.030(3) -0.002(2) C23 0.042(3) 0.037(3) 0.049(3) 0.000(2) -0.022(2) -0.002(2) C24 0.034(3) 0.037(3) 0.096(4) 0.008(3) -0.028(3) -0.003(2) C25 0.096(5) 0.050(4) 0.168(7) -0.032(4) -0.069(5) 0.002(4) C26 0.054(4) 0.092(5) 0.119(6) 0.053(4) -0.011(4) -0.008(3) C27 0.028(2) 0.043(3) 0.035(2) 0.004(2) -0.0080(19) -0.007(2) C28 0.030(2) 0.046(3) 0.047(3) 0.001(2) -0.008(2) -0.002(2) C29 0.035(3) 0.048(4) 0.107(5) 0.004(3) -0.013(3) 0.002(3) C30 0.059(3) 0.075(3) 0.142(5) 0.016(3) -0.036(3) -0.006(2) C31 0.083(3) 0.060(3) 0.125(4) -0.008(3) 0.001(3) 0.005(3) C32 0.028(3) 0.061(4) 0.056(3) 0.004(3) -0.007(2) -0.001(2) C33 0.032(3) 0.072(4) 0.053(3) 0.014(3) -0.005(2) -0.014(3) C34 0.047(3) 0.046(3) 0.052(3) 0.016(2) -0.016(2) -0.017(3) C35 0.035(2) 0.039(3) 0.035(2) -0.001(2) -0.012(2) -0.009(2) C36 0.046(3) 0.034(3) 0.054(3) 0.000(2) -0.022(2) -0.007(2) C37 0.059(3) 0.075(3) 0.142(5) 0.016(3) -0.036(3) -0.006(2) C38 0.083(3) 0.060(3) 0.125(4) -0.008(3) 0.001(3) 0.005(3) C39 0.055(3) 0.063(4) 0.046(3) -0.020(3) -0.003(2) -0.006(3) C40 0.042(3) 0.071(4) 0.035(3) 0.009(2) -0.012(2) -0.011(3) C41 0.032(2) 0.038(3) 0.034(2) 0.002(2) -0.0116(19) -0.007(2) C42 0.038(3) 0.039(3) 0.063(3) 0.009(2) -0.016(2) -0.011(2) C43 0.042(3) 0.036(3) 0.077(4) 0.014(3) -0.022(3) -0.006(2) C44 0.061(4) 0.088(5) 0.098(5) 0.044(4) -0.028(3) -0.014(3) C45 0.081(4) 0.044(4) 0.126(6) -0.010(4) -0.036(4) 0.014(3) C46 0.058(4) 0.041(4) 0.120(5) 0.017(3) -0.041(3) -0.021(3) C47 0.054(4) 0.052(4) 0.146(6) 0.013(4) -0.051(4) -0.021(3) C48 0.043(3) 0.057(4) 0.108(5) 0.015(3) -0.038(3) -0.008(3) C49 0.037(3) 0.038(3) 0.053(3) 0.006(2) -0.017(2) -0.005(2) C50 0.037(3) 0.038(3) 0.059(3) 0.001(2) -0.015(2) -0.001(2) C51 0.049(3) 0.057(4) 0.080(4) -0.006(3) -0.014(3) 0.008(3) C52 0.076(4) 0.048(4) 0.067(4) 0.004(3) -0.035(3) 0.005(3) C53 0.029(2) 0.039(3) 0.031(2) -0.007(2) -0.0088(18) 0.004(2) C54 0.033(2) 0.037(3) 0.041(3) -0.009(2) -0.009(2) 0.005(2) C55 0.036(3) 0.031(3) 0.049(3) -0.003(2) -0.008(2) 0.003(2) C56 0.054(3) 0.058(4) 0.060(3) 0.002(3) -0.011(3) -0.004(3) C57 0.053(3) 0.044(3) 0.076(4) -0.004(3) -0.016(3) -0.007(3) C58 0.047(3) 0.037(3) 0.069(3) -0.008(3) -0.016(3) 0.012(2) C59 0.034(3) 0.060(4) 0.077(4) -0.012(3) -0.005(3) 0.020(3) C60 0.032(3) 0.072(4) 0.054(3) -0.009(3) -0.002(2) -0.002(3) C61 0.031(3) 0.053(3) 0.040(3) 0.001(2) -0.007(2) -0.002(2) C62 0.032(3) 0.061(4) 0.068(3) 0.015(3) -0.007(2) -0.008(3) C63 0.062(4) 0.054(4) 0.126(6) -0.001(4) -0.024(4) -0.016(3) C64 0.058(4) 0.107(6) 0.097(5) 0.040(4) 0.012(4) -0.011(4) C65 0.047(3) 0.059(4) 0.045(3) -0.018(2) -0.016(2) 0.013(3) C66 0.045(3) 0.070(4) 0.037(3) 0.003(2) -0.009(2) 0.004(3) C67 0.036(2) 0.037(3) 0.027(2) -0.0020(19) -0.0083(19) 0.006(2) C68 0.046(3) 0.033(3) 0.034(2) -0.004(2) -0.014(2) 0.007(2) C69 0.059(3) 0.032(3) 0.046(3) -0.001(2) -0.020(2) 0.000(2) C70 0.072(4) 0.059(4) 0.048(3) -0.013(3) -0.014(3) -0.001(3) C71 0.082(4) 0.052(4) 0.057(3) 0.003(3) -0.014(3) -0.021(3) C72 0.068(4) 0.043(3) 0.055(3) -0.002(2) -0.024(3) 0.008(3) C73 0.063(4) 0.058(4) 0.071(4) 0.001(3) -0.036(3) 0.019(3) C74 0.046(3) 0.053(4) 0.064(3) -0.007(3) -0.030(3) 0.009(3) C75 0.031(2) 0.048(3) 0.040(3) -0.009(2) -0.007(2) 0.003(2) C76 0.033(3) 0.051(3) 0.064(3) -0.004(3) -0.014(2) -0.002(2) C77 0.071(4) 0.064(4) 0.079(4) -0.016(3) -0.015(3) -0.017(3) C78 0.069(4) 0.065(4) 0.067(4) 0.005(3) -0.016(3) -0.022(3) C79 0.029(2) 0.035(3) 0.032(2) -0.0053(19) -0.0037(18) -0.010(2) C80 0.038(3) 0.033(3) 0.041(3) -0.002(2) -0.005(2) -0.005(2) C81 0.032(3) 0.043(3) 0.058(3) -0.004(2) -0.005(2) 0.000(2) C82 0.057(4) 0.044(4) 0.108(5) -0.017(3) 0.002(3) 0.006(3) C83 0.086(4) 0.061(4) 0.077(4) 0.012(3) -0.028(3) 0.008(3) C84 0.026(3) 0.061(4) 0.067(3) -0.004(3) 0.006(2) 0.002(2) C85 0.042(3) 0.060(4) 0.066(4) 0.011(3) 0.007(3) -0.014(3) C86 0.047(3) 0.044(3) 0.059(3) 0.007(3) 0.000(3) -0.015(3) C87 0.035(2) 0.036(3) 0.036(2) -0.002(2) -0.005(2) -0.007(2) C88 0.043(3) 0.034(3) 0.043(3) -0.002(2) -0.005(2) -0.009(2) C89 0.072(4) 0.043(3) 0.056(3) 0.013(3) 0.000(3) 0.012(3) C90 0.056(3) 0.064(4) 0.072(4) -0.033(3) -0.007(3) -0.002(3) C91 0.038(3) 0.045(3) 0.048(3) -0.012(2) -0.006(2) -0.007(2) C92 0.049(3) 0.049(3) 0.033(2) 0.000(2) -0.008(2) -0.011(2) C93 0.027(2) 0.040(3) 0.034(2) -0.010(2) -0.0052(19) -0.001(2) C94 0.037(3) 0.041(3) 0.043(3) -0.006(2) -0.012(2) 0.004(2) C95 0.048(3) 0.042(3) 0.062(3) 0.007(2) -0.021(3) 0.006(2) C96 0.065(4) 0.045(4) 0.074(4) -0.009(3) -0.019(3) 0.013(3) C97 0.094(5) 0.071(5) 0.068(4) 0.020(3) -0.027(3) 0.011(4) C98 0.049(3) 0.061(4) 0.071(4) -0.008(3) -0.031(3) 0.008(3) C99 0.047(3) 0.063(4) 0.096(4) -0.023(3) -0.038(3) -0.003(3) C100 0.045(3) 0.042(3) 0.091(4) -0.015(3) -0.027(3) -0.009(3) C101 0.034(2) 0.034(3) 0.050(3) -0.008(2) -0.010(2) -0.005(2) C102 0.044(3) 0.031(3) 0.056(3) 0.001(2) -0.007(2) -0.006(2) C103 0.071(4) 0.036(3) 0.075(4) -0.003(3) -0.014(3) -0.003(3) C104 0.075(4) 0.055(4) 0.063(4) 0.005(3) -0.010(3) -0.011(3) _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 Zn1 N1 1.819(3) . ? Zn1 N4 1.826(3) . ? Zn1 Zn2 2.7584(7) . ? Zn2 N3 1.817(3) . ? Zn2 N2 1.821(3) . ? Zn3 N5 1.823(3) . ? Zn3 N8 1.828(3) . ? Zn3 Zn4 2.8221(7) . ? Zn4 N7 1.812(3) . ? Zn4 N6 1.814(3) . ? Si1 N2 1.734(4) . ? Si1 N1 1.738(4) . ? Si1 C14 1.855(5) . ? Si1 C13 1.871(5) . ? Si2 N3 1.726(4) . ? Si2 N4 1.731(3) . ? Si2 C39 1.863(5) . ? Si2 C40 1.866(5) . ? Si3 N6 1.732(3) . ? Si3 N5 1.737(3) . ? Si3 C66 1.862(5) . ? Si3 C65 1.868(5) . ? Si4 N7 1.726(4) . ? Si4 N8 1.738(3) . ? Si4 C92 1.854(4) . ? Si4 C91 1.866(5) . ? N1 C1 1.439(5) . ? N2 C15 1.458(5) . ? N3 C27 1.452(5) . ? N4 C41 1.442(5) . ? N5 C53 1.444(5) . ? N6 C67 1.448(5) . ? N7 C79 1.455(5) . ? N8 C93 1.447(5) . ? C1 C9 1.401(6) . ? C1 C2 1.407(6) . ? C2 C6 1.402(6) . ? C2 C3 1.524(7) . ? C3 C4 1.507(7) . ? C3 C5 1.534(7) . ? C3 H3 0.9800 . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 C7 1.370(7) . ? C6 H6 0.9300 . ? C7 C8 1.372(7) . ? C7 H7 0.9300 . ? C8 C9 1.392(6) . ? C8 H8 0.9300 . ? C9 C10 1.531(6) . ? C10 C11 1.523(7) . ? C10 C12 1.541(7) . ? C10 H10 0.9800 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C16 1.394(6) . ? C15 C23 1.411(6) . ? C16 C20 1.377(6) . ? C16 C17 1.508(6) . ? C17 C19 1.520(7) . ? C17 C18 1.540(7) . ? C17 H17 0.9800 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C21 1.366(7) . ? C20 H20 0.9300 . ? C21 C22 1.375(7) . ? C21 H21 0.9300 . ? C22 C23 1.394(6) . ? C22 H22 0.9300 . ? C23 C24 1.527(7) . ? C24 C25 1.536(8) . ? C24 C26 1.542(8) . ? C24 H24 0.9800 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C35 1.409(6) . ? C27 C28 1.419(6) . ? C28 C32 1.408(6) . ? C28 C29 1.511(7) . ? C29 C30 1.533(8) . ? C29 C31 1.566(8) . ? C29 H29 0.9800 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 C33 1.378(7) . ? C32 H32 0.9300 . ? C33 C34 1.364(7) . ? C33 H33 0.9300 . ? C34 C35 1.417(6) . ? C34 H34 0.9300 . ? C35 C36 1.503(6) . ? C36 C38 1.524(8) . ? C36 C37 1.525(8) . ? C36 H36 0.9800 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 C42 1.405(6) . ? C41 C49 1.420(6) . ? C42 C46 1.379(7) . ? C42 C43 1.524(6) . ? C43 C45 1.521(7) . ? C43 C44 1.523(7) . ? C43 H43 0.9800 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 H45A 0.9600 . ? C45 H45B 0.9600 . ? C45 H45C 0.9600 . ? C46 C47 1.384(7) . ? C46 H46 0.9300 . ? C47 C48 1.376(8) . ? C47 H47 0.9300 . ? C48 C49 1.378(7) . ? C48 H48 0.9300 . ? C49 C50 1.512(7) . ? C50 C51 1.528(7) . ? C50 C52 1.530(7) . ? C50 H50 0.9800 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C61 1.412(6) . ? C53 C54 1.416(6) . ? C54 C58 1.401(6) . ? C54 C55 1.524(6) . ? C55 C57 1.521(6) . ? C55 C56 1.532(6) . ? C55 H55 0.9800 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C58 C59 1.376(7) . ? C58 H58 0.9300 . ? C59 C60 1.368(7) . ? C59 H59 0.9300 . ? C60 C61 1.410(7) . ? C60 H60 0.9300 . ? C61 C62 1.513(7) . ? C62 C63 1.528(8) . ? C62 C64 1.530(7) . ? C62 H62 0.9800 . ? C63 H63A 0.9600 . ? C63 H63B 0.9600 . ? C63 H63C 0.9600 . ? C64 H64A 0.9600 . ? C64 H64B 0.9600 . ? C64 H64C 0.9600 . ? C65 H65A 0.9600 . ? C65 H65B 0.9600 . ? C65 H65C 0.9600 . ? C66 H66A 0.9600 . ? C66 H66B 0.9600 . ? C66 H66C 0.9600 . ? C67 C68 1.394(6) . ? C67 C75 1.414(6) . ? C68 C72 1.396(6) . ? C68 C69 1.513(6) . ? C69 C70 1.530(6) . ? C69 C71 1.543(7) . ? C69 H69 0.9800 . ? C70 H70A 0.9600 . ? C70 H70B 0.9600 . ? C70 H70C 0.9600 . ? C71 H71A 0.9600 . ? C71 H71B 0.9600 . ? C71 H71C 0.9600 . ? C72 C73 1.395(7) . ? C72 H72 0.9300 . ? C73 C74 1.353(7) . ? C73 H73 0.9300 . ? C74 C75 1.399(6) . ? C74 H74 0.9300 . ? C75 C76 1.508(7) . ? C76 C78 1.515(7) . ? C76 C77 1.530(7) . ? C76 H76 0.9800 . ? C77 H77A 0.9600 . ? C77 H77B 0.9600 . ? C77 H77C 0.9600 . ? C78 H78A 0.9600 . ? C78 H78B 0.9600 . ? C78 H78C 0.9600 . ? C79 C87 1.395(6) . ? C79 C80 1.411(6) . ? C80 C84 1.399(6) . ? C80 C81 1.506(6) . ? C81 C83 1.526(7) . ? C81 C82 1.529(7) . ? C81 H81 0.9800 . ? C82 H82A 0.9600 . ? C82 H82B 0.9600 . ? C82 H82C 0.9600 . ? C83 H83A 0.9600 . ? C83 H83B 0.9600 . ? C83 H83C 0.9600 . ? C84 C85 1.367(7) . ? C84 H84 0.9300 . ? C85 C86 1.365(7) . ? C85 H85 0.9300 . ? C86 C87 1.396(6) . ? C86 H86 0.9300 . ? C87 C88 1.523(6) . ? C88 C89 1.522(6) . ? C88 C90 1.524(6) . ? C88 H88 0.9800 . ? C89 H89A 0.9600 . ? C89 H89B 0.9600 . ? C89 H89C 0.9600 . ? C90 H90A 0.9600 . ? C90 H90B 0.9600 . ? C90 H90C 0.9600 . ? C91 H91A 0.9600 . ? C91 H91B 0.9600 . ? C91 H91C 0.9600 . ? C92 H92A 0.9600 . ? C92 H92B 0.9600 . ? C92 H92C 0.9600 . ? C93 C101 1.401(6) . ? C93 C94 1.409(6) . ? C94 C98 1.384(7) . ? C94 C95 1.511(7) . ? C95 C97 1.525(7) . ? C95 C96 1.548(7) . ? C95 H95 0.9800 . ? C96 H96A 0.9600 . ? C96 H96B 0.9600 . ? C96 H96C 0.9600 . ? C97 H97A 0.9600 . ? C97 H97B 0.9600 . ? C97 H97C 0.9600 . ? C98 C99 1.349(7) . ? C98 H98 0.9300 . ? C99 C100 1.375(7) . ? C99 H99 0.9300 . ? C100 C101 1.385(6) . ? C100 H100 0.9300 . ? C101 C102 1.533(6) . ? C102 C103 1.531(7) . ? C102 C104 1.544(7) . ? C102 H102 0.9800 . ? C103 H10A 0.9600 . ? C103 H10B 0.9600 . ? C103 H10C 0.9600 . ? C104 H10D 0.9600 . ? C104 H10E 0.9600 . ? C104 H10F 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Zn1 N4 175.06(15) . . ? N1 Zn1 Zn2 88.53(11) . . ? N4 Zn1 Zn2 86.66(10) . . ? N3 Zn2 N2 175.77(15) . . ? N3 Zn2 Zn1 89.09(10) . . ? N2 Zn2 Zn1 86.77(11) . . ? N5 Zn3 N8 173.77(14) . . ? N5 Zn3 Zn4 86.05(10) . . ? N8 Zn3 Zn4 87.92(10) . . ? N7 Zn4 N6 172.21(15) . . ? N7 Zn4 Zn3 86.97(10) . . ? N6 Zn4 Zn3 86.10(11) . . ? N2 Si1 N1 105.15(16) . . ? N2 Si1 C14 114.4(2) . . ? N1 Si1 C14 109.8(2) . . ? N2 Si1 C13 108.9(2) . . ? N1 Si1 C13 114.7(2) . . ? C14 Si1 C13 104.3(2) . . ? N3 Si2 N4 105.50(16) . . ? N3 Si2 C39 115.0(2) . . ? N4 Si2 C39 109.5(2) . . ? N3 Si2 C40 109.4(2) . . ? N4 Si2 C40 113.82(19) . . ? C39 Si2 C40 103.9(2) . . ? N6 Si3 N5 105.17(16) . . ? N6 Si3 C66 109.3(2) . . ? N5 Si3 C66 115.0(2) . . ? N6 Si3 C65 113.6(2) . . ? N5 Si3 C65 109.06(19) . . ? C66 Si3 C65 105.0(2) . . ? N7 Si4 N8 107.06(16) . . ? N7 Si4 C92 109.97(19) . . ? N8 Si4 C92 113.10(19) . . ? N7 Si4 C91 112.6(2) . . ? N8 Si4 C91 109.77(19) . . ? C92 Si4 C91 104.5(2) . . ? C1 N1 Si1 124.4(3) . . ? C1 N1 Zn1 112.5(3) . . ? Si1 N1 Zn1 123.09(19) . . ? C15 N2 Si1 124.6(3) . . ? C15 N2 Zn2 110.8(3) . . ? Si1 N2 Zn2 124.50(19) . . ? C27 N3 Si2 123.9(3) . . ? C27 N3 Zn2 112.2(3) . . ? Si2 N3 Zn2 123.87(19) . . ? C41 N4 Si2 122.5(3) . . ? C41 N4 Zn1 112.7(2) . . ? Si2 N4 Zn1 124.24(19) . . ? C53 N5 Si3 121.7(3) . . ? C53 N5 Zn3 114.4(2) . . ? Si3 N5 Zn3 123.59(19) . . ? C67 N6 Si3 124.2(3) . . ? C67 N6 Zn4 111.6(2) . . ? Si3 N6 Zn4 124.18(19) . . ? C79 N7 Si4 121.2(3) . . ? C79 N7 Zn4 115.1(3) . . ? Si4 N7 Zn4 123.49(18) . . ? C93 N8 Si4 116.5(2) . . ? C93 N8 Zn3 119.0(2) . . ? Si4 N8 Zn3 123.82(19) . . ? C9 C1 C2 119.8(4) . . ? C9 C1 N1 121.2(4) . . ? C2 C1 N1 119.0(4) . . ? C6 C2 C1 118.3(5) . . ? C6 C2 C3 118.3(4) . . ? C1 C2 C3 123.3(4) . . ? C4 C3 C2 110.8(4) . . ? C4 C3 C5 111.2(5) . . ? C2 C3 C5 112.9(4) . . ? C4 C3 H3 107.2 . . ? C2 C3 H3 107.2 . . ? C5 C3 H3 107.2 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 C2 122.0(5) . . ? C7 C6 H6 119.0 . . ? C2 C6 H6 119.0 . . ? C6 C7 C8 119.0(5) . . ? C6 C7 H7 120.5 . . ? C8 C7 H7 120.5 . . ? C7 C8 C9 121.6(5) . . ? C7 C8 H8 119.2 . . ? C9 C8 H8 119.2 . . ? C8 C9 C1 119.2(4) . . ? C8 C9 C10 117.9(4) . . ? C1 C9 C10 122.7(4) . . ? C11 C10 C9 113.8(4) . . ? C11 C10 C12 110.6(4) . . ? C9 C10 C12 109.1(4) . . ? C11 C10 H10 107.7 . . ? C9 C10 H10 107.7 . . ? C12 C10 H10 107.7 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? Si1 C13 H13A 109.5 . . ? Si1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? Si1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? Si1 C14 H14A 109.5 . . ? Si1 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? Si1 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C23 120.3(4) . . ? C16 C15 N2 120.2(4) . . ? C23 C15 N2 119.3(4) . . ? C20 C16 C15 118.2(4) . . ? C20 C16 C17 118.3(4) . . ? C15 C16 C17 123.3(4) . . ? C16 C17 C19 112.6(4) . . ? C16 C17 C18 109.5(4) . . ? C19 C17 C18 110.1(4) . . ? C16 C17 H17 108.2 . . ? C19 C17 H17 108.2 . . ? C18 C17 H17 108.2 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C21 C20 C16 122.7(5) . . ? C21 C20 H20 118.6 . . ? C16 C20 H20 118.6 . . ? C20 C21 C22 119.2(5) . . ? C20 C21 H21 120.4 . . ? C22 C21 H21 120.4 . . ? C21 C22 C23 120.9(5) . . ? C21 C22 H22 119.5 . . ? C23 C22 H22 119.5 . . ? C22 C23 C15 118.6(4) . . ? C22 C23 C24 118.3(4) . . ? C15 C23 C24 123.1(4) . . ? C23 C24 C25 112.0(5) . . ? C23 C24 C26 109.1(5) . . ? C25 C24 C26 112.5(5) . . ? C23 C24 H24 107.7 . . ? C25 C24 H24 107.7 . . ? C26 C24 H24 107.7 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C35 C27 C28 120.5(4) . . ? C35 C27 N3 119.9(4) . . ? C28 C27 N3 119.4(4) . . ? C32 C28 C27 117.8(4) . . ? C32 C28 C29 119.1(4) . . ? C27 C28 C29 123.0(4) . . ? C28 C29 C30 110.5(5) . . ? C28 C29 C31 110.5(5) . . ? C30 C29 C31 114.9(5) . . ? C28 C29 H29 106.8 . . ? C30 C29 H29 106.8 . . ? C31 C29 H29 106.8 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C33 C32 C28 122.0(5) . . ? C33 C32 H32 119.0 . . ? C28 C32 H32 119.0 . . ? C34 C33 C32 119.7(4) . . ? C34 C33 H33 120.1 . . ? C32 C33 H33 120.1 . . ? C33 C34 C35 121.6(5) . . ? C33 C34 H34 119.2 . . ? C35 C34 H34 119.2 . . ? C27 C35 C34 118.3(4) . . ? C27 C35 C36 122.8(4) . . ? C34 C35 C36 118.9(4) . . ? C35 C36 C38 112.9(4) . . ? C35 C36 C37 109.6(4) . . ? C38 C36 C37 110.7(5) . . ? C35 C36 H36 107.8 . . ? C38 C36 H36 107.8 . . ? C37 C36 H36 107.8 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? Si2 C39 H39A 109.5 . . ? Si2 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? Si2 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? Si2 C40 H40A 109.5 . . ? Si2 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? Si2 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C42 C41 C49 120.2(4) . . ? C42 C41 N4 119.9(4) . . ? C49 C41 N4 119.9(4) . . ? C46 C42 C41 118.9(5) . . ? C46 C42 C43 118.3(5) . . ? C41 C42 C43 122.5(4) . . ? C45 C43 C44 111.0(5) . . ? C45 C43 C42 112.6(5) . . ? C44 C43 C42 110.0(4) . . ? C45 C43 H43 107.7 . . ? C44 C43 H43 107.7 . . ? C42 C43 H43 107.7 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C43 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C42 C46 C47 121.7(5) . . ? C42 C46 H46 119.2 . . ? C47 C46 H46 119.2 . . ? C48 C47 C46 118.7(5) . . ? C48 C47 H47 120.6 . . ? C46 C47 H47 120.6 . . ? C47 C48 C49 122.7(5) . . ? C47 C48 H48 118.6 . . ? C49 C48 H48 118.6 . . ? C48 C49 C41 117.8(4) . . ? C48 C49 C50 119.7(4) . . ? C41 C49 C50 122.4(4) . . ? C49 C50 C51 110.5(4) . . ? C49 C50 C52 112.8(4) . . ? C51 C50 C52 111.0(4) . . ? C49 C50 H50 107.4 . . ? C51 C50 H50 107.4 . . ? C52 C50 H50 107.4 . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C50 C52 H52A 109.5 . . ? C50 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C50 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C61 C53 C54 119.6(4) . . ? C61 C53 N5 120.2(4) . . ? C54 C53 N5 120.2(4) . . ? C58 C54 C53 118.9(4) . . ? C58 C54 C55 118.0(4) . . ? C53 C54 C55 123.0(4) . . ? C57 C55 C54 112.8(4) . . ? C57 C55 C56 110.2(4) . . ? C54 C55 C56 109.8(4) . . ? C57 C55 H55 108.0 . . ? C54 C55 H55 108.0 . . ? C56 C55 H55 108.0 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C59 C58 C54 121.8(5) . . ? C59 C58 H58 119.1 . . ? C54 C58 H58 119.1 . . ? C60 C59 C58 119.2(5) . . ? C60 C59 H59 120.4 . . ? C58 C59 H59 120.4 . . ? C59 C60 C61 122.2(5) . . ? C59 C60 H60 118.9 . . ? C61 C60 H60 118.9 . . ? C60 C61 C53 118.3(5) . . ? C60 C61 C62 119.0(4) . . ? C53 C61 C62 122.6(4) . . ? C61 C62 C63 110.3(4) . . ? C61 C62 C64 112.1(5) . . ? C63 C62 C64 110.8(5) . . ? C61 C62 H62 107.8 . . ? C63 C62 H62 107.8 . . ? C64 C62 H62 107.8 . . ? C62 C63 H63A 109.5 . . ? C62 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C62 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C62 C64 H64A 109.5 . . ? C62 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C62 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? Si3 C65 H65A 109.5 . . ? Si3 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? Si3 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? Si3 C66 H66A 109.5 . . ? Si3 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? Si3 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C68 C67 C75 120.8(4) . . ? C68 C67 N6 120.6(4) . . ? C75 C67 N6 118.6(4) . . ? C67 C68 C72 118.7(4) . . ? C67 C68 C69 123.5(4) . . ? C72 C68 C69 117.6(4) . . ? C68 C69 C70 109.4(4) . . ? C68 C69 C71 114.3(4) . . ? C70 C69 C71 110.8(4) . . ? C68 C69 H69 107.3 . . ? C70 C69 H69 107.3 . . ? C71 C69 H69 107.3 . . ? C69 C70 H70A 109.5 . . ? C69 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C69 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C69 C71 H71A 109.5 . . ? C69 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C69 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C73 C72 C68 120.8(5) . . ? C73 C72 H72 119.6 . . ? C68 C72 H72 119.6 . . ? C74 C73 C72 119.7(5) . . ? C74 C73 H73 120.2 . . ? C72 C73 H73 120.2 . . ? C73 C74 C75 122.2(5) . . ? C73 C74 H74 118.9 . . ? C75 C74 H74 118.9 . . ? C74 C75 C67 117.7(5) . . ? C74 C75 C76 120.0(4) . . ? C67 C75 C76 122.2(4) . . ? C75 C76 C78 111.5(4) . . ? C75 C76 C77 113.4(4) . . ? C78 C76 C77 109.0(4) . . ? C75 C76 H76 107.6 . . ? C78 C76 H76 107.6 . . ? C77 C76 H76 107.6 . . ? C76 C77 H77A 109.5 . . ? C76 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C76 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C76 C78 H78A 109.5 . . ? C76 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C76 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C87 C79 C80 120.3(4) . . ? C87 C79 N7 119.9(4) . . ? C80 C79 N7 119.8(4) . . ? C84 C80 C79 117.9(4) . . ? C84 C80 C81 119.4(4) . . ? C79 C80 C81 122.7(4) . . ? C80 C81 C83 110.4(4) . . ? C80 C81 C82 113.8(4) . . ? C83 C81 C82 109.9(5) . . ? C80 C81 H81 107.5 . . ? C83 C81 H81 107.5 . . ? C82 C81 H81 107.5 . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C81 C83 H83A 109.5 . . ? C81 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C81 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C85 C84 C80 121.7(5) . . ? C85 C84 H84 119.1 . . ? C80 C84 H84 119.1 . . ? C86 C85 C84 119.9(5) . . ? C86 C85 H85 120.0 . . ? C84 C85 H85 120.0 . . ? C85 C86 C87 121.2(5) . . ? C85 C86 H86 119.4 . . ? C87 C86 H86 119.4 . . ? C79 C87 C86 118.9(4) . . ? C79 C87 C88 121.8(4) . . ? C86 C87 C88 118.9(4) . . ? C89 C88 C87 113.5(4) . . ? C89 C88 C90 111.4(4) . . ? C87 C88 C90 107.8(4) . . ? C89 C88 H88 108.0 . . ? C87 C88 H88 108.0 . . ? C90 C88 H88 108.0 . . ? C88 C89 H89A 109.5 . . ? C88 C89 H89B 109.5 . . ? H89A C89 H89B 109.5 . . ? C88 C89 H89C 109.5 . . ? H89A C89 H89C 109.5 . . ? H89B C89 H89C 109.5 . . ? C88 C90 H90A 109.5 . . ? C88 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? C88 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? Si4 C91 H91A 109.5 . . ? Si4 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? Si4 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? Si4 C92 H92A 109.5 . . ? Si4 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? Si4 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C101 C93 C94 119.8(4) . . ? C101 C93 N8 120.0(4) . . ? C94 C93 N8 120.2(4) . . ? C98 C94 C93 118.3(5) . . ? C98 C94 C95 119.3(5) . . ? C93 C94 C95 122.2(4) . . ? C94 C95 C97 115.1(5) . . ? C94 C95 C96 109.2(4) . . ? C97 C95 C96 110.0(4) . . ? C94 C95 H95 107.4 . . ? C97 C95 H95 107.4 . . ? C96 C95 H95 107.4 . . ? C95 C96 H96A 109.5 . . ? C95 C96 H96B 109.5 . . ? H96A C96 H96B 109.5 . . ? C95 C96 H96C 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? C95 C97 H97A 109.5 . . ? C95 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C95 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C99 C98 C94 122.2(5) . . ? C99 C98 H98 118.9 . . ? C94 C98 H98 118.9 . . ? C98 C99 C100 119.4(5) . . ? C98 C99 H99 120.3 . . ? C100 C99 H99 120.3 . . ? C99 C100 C101 121.6(5) . . ? C99 C100 H100 119.2 . . ? C101 C100 H100 119.2 . . ? C100 C101 C93 118.4(5) . . ? C100 C101 C102 119.9(4) . . ? C93 C101 C102 121.6(4) . . ? C103 C102 C101 113.5(4) . . ? C103 C102 C104 111.0(4) . . ? C101 C102 C104 110.1(4) . . ? C103 C102 H102 107.3 . . ? C101 C102 H102 107.3 . . ? C104 C102 H102 107.3 . . ? C102 C103 H10A 109.5 . . ? C102 C103 H10B 109.5 . . ? H10A C103 H10B 109.5 . . ? C102 C103 H10C 109.5 . . ? H10A C103 H10C 109.5 . . ? H10B C103 H10C 109.5 . . ? C102 C104 H10D 109.5 . . ? C102 C104 H10E 109.5 . . ? H10D C104 H10E 109.5 . . ? C102 C104 H10F 109.5 . . ? H10D C104 H10F 109.5 . . ? H10E C104 H10F 109.5 . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 25.37 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.081 _refine_diff_density_min -0.873 _refine_diff_density_rms 0.209 # Attachment 'compound 6.cif' data_5370 _database_code_depnum_ccdc_archive 'CCDC 647438' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C52 H80 K2 N4 Si2 Zn2' _chemical_formula_sum 'C52 H80 K2 N4 Si2 Zn2' _chemical_formula_weight 1026.32 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I -4' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 23.7530(7) _cell_length_b 23.7530(7) _cell_length_c 20.8380(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 11756.9(7) _cell_formula_units_Z 8 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 10066 _cell_measurement_theta_min 2.037 _cell_measurement_theta_max 25.35 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.160 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4368 _exptl_absorpt_coefficient_mu 1.032 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7676 _exptl_absorpt_correction_T_max 0.9071 _exptl_absorpt_process_details ; ? ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15782 _diffrn_reflns_av_R_equivalents 0.0673 _diffrn_reflns_av_sigmaI/netI 0.1168 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 25.35 _reflns_number_total 9831 _reflns_number_gt 6154 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 19' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.1028P)^2^+28.3174P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.01(3) _refine_ls_number_reflns 9831 _refine_ls_number_parameters 557 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1458 _refine_ls_R_factor_gt 0.0820 _refine_ls_wR_factor_ref 0.2404 _refine_ls_wR_factor_gt 0.1866 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.096 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.74891(4) 0.79355(4) 0.82839(6) 0.0424(3) Uani 1 1 d . . . Zn2 Zn 0.74636(4) 0.69388(4) 0.82416(6) 0.0399(3) Uani 1 1 d . . . Si1 Si 0.74231(12) 0.90329(12) 0.85664(16) 0.0488(8) Uani 1 1 d . . . Si2 Si 0.75069(11) 0.58238(12) 0.84290(16) 0.0442(8) Uani 1 1 d . . . N1 N 0.7988(3) 0.8621(3) 0.8372(5) 0.042(2) Uani 1 1 d . . . N2 N 0.6917(3) 0.8533(3) 0.8473(4) 0.044(2) Uani 1 1 d . . . N3 N 0.6958(3) 0.6250(3) 0.8225(4) 0.0389(19) Uani 1 1 d . A . N4 N 0.8017(3) 0.6327(3) 0.8411(4) 0.045(2) Uani 1 1 d . . . C1 C 0.8514(4) 0.8751(4) 0.8091(6) 0.042(3) Uani 1 1 d . . . C2 C 0.8978(4) 0.8865(4) 0.8512(6) 0.046(3) Uani 1 1 d . . . C3 C 0.8912(5) 0.8899(5) 0.9233(7) 0.064(4) Uani 1 1 d . . . H3 H 0.8524 0.8805 0.9308 0.077 Uiso 1 1 d R . . C4 C 0.9029(7) 0.9480(6) 0.9486(8) 0.103(6) Uani 1 1 d . . . H4A H 0.8975 0.9469 0.9942 0.123 Uiso 1 1 d R . . H4B H 0.9412 0.9582 0.9394 0.123 Uiso 1 1 d R . . H4C H 0.8780 0.9753 0.9300 0.123 Uiso 1 1 d R . . C5 C 0.9293(6) 0.8473(7) 0.9583(7) 0.093(5) Uani 1 1 d . . . H5A H 0.9226 0.8515 1.0035 0.112 Uiso 1 1 d R . . H5B H 0.9208 0.8094 0.9456 0.112 Uiso 1 1 d R . . H5C H 0.9680 0.8555 0.9491 0.112 Uiso 1 1 d R . . C6 C 0.9505(4) 0.8944(4) 0.8234(7) 0.052(3) Uani 1 1 d . . . H6 H 0.9820 0.9031 0.8504 0.062 Uiso 1 1 d R . . C7 C 0.9589(5) 0.8907(5) 0.7574(8) 0.063(4) Uani 1 1 d . . . H7 H 0.9964 0.8944 0.7406 0.076 Uiso 1 1 d R . . C8 C 0.9139(4) 0.8806(4) 0.7190(6) 0.049(3) Uani 1 1 d . . . H8 H 0.9188 0.8790 0.6733 0.058 Uiso 1 1 d R . . C9 C 0.8594(4) 0.8740(4) 0.7441(6) 0.038(2) Uani 1 1 d . . . C10 C 0.8120(5) 0.8648(4) 0.6966(6) 0.049(3) Uani 1 1 d . . . H10 H 0.7776 0.8669 0.7206 0.059 Uiso 1 1 d R . . C11 C 0.8113(5) 0.9092(6) 0.6442(7) 0.077(4) Uani 1 1 d . . . H11A H 0.7806 0.9020 0.6154 0.093 Uiso 1 1 d R . . H11B H 0.8068 0.9458 0.6630 0.093 Uiso 1 1 d R . . H11C H 0.8462 0.9078 0.6209 0.093 Uiso 1 1 d R . . C12 C 0.8147(5) 0.8063(5) 0.6662(6) 0.065(3) Uani 1 1 d . . . H12A H 0.7838 0.8017 0.6370 0.078 Uiso 1 1 d R . . H12B H 0.8496 0.8035 0.6431 0.078 Uiso 1 1 d R . . H12C H 0.8132 0.7776 0.6985 0.078 Uiso 1 1 d R . . C13 C 0.7403(5) 0.9662(4) 0.8039(6) 0.063(4) Uani 1 1 d . . . H13A H 0.7380 0.9996 0.8298 0.076 Uiso 1 1 d R . . H13B H 0.7737 0.9676 0.7781 0.076 Uiso 1 1 d R . . H13C H 0.7079 0.9640 0.7766 0.076 Uiso 1 1 d R . . C14 C 0.7400(6) 0.9342(7) 0.9395(8) 0.095(5) Uani 1 1 d . . . H14A H 0.7375 0.9745 0.9363 0.114 Uiso 1 1 d R . . H14B H 0.7078 0.9201 0.9624 0.114 Uiso 1 1 d R . . H14C H 0.7737 0.9242 0.9620 0.114 Uiso 1 1 d R . . C15 C 0.6358(5) 0.8435(4) 0.8605(6) 0.050(3) Uani 1 1 d . . . C16 C 0.5943(4) 0.8580(4) 0.8125(6) 0.051(3) Uani 1 1 d . A . C17 C 0.6111(5) 0.8857(5) 0.7518(7) 0.067(4) Uani 1 1 d . . . H17 H 0.6393 0.9130 0.7626 0.081 Uiso 1 1 d R A . C18 C 0.6357(6) 0.8415(6) 0.7071(7) 0.080(4) Uani 1 1 d . A . H18A H 0.6465 0.8597 0.6679 0.095 Uiso 1 1 d R . . H18B H 0.6681 0.8243 0.7264 0.095 Uiso 1 1 d R . . H18C H 0.6080 0.8131 0.6980 0.095 Uiso 1 1 d R . . C19 C 0.5666(10) 0.9111(10) 0.7006(13) 0.053(6) Uiso 0.50 1 d P A 1 H19A H 0.5866 0.9266 0.6647 0.079 Uiso 0.50 1 calc PR A 1 H19B H 0.5447 0.9401 0.7208 0.079 Uiso 0.50 1 calc PR A 1 H19C H 0.5420 0.8816 0.6860 0.079 Uiso 0.50 1 calc PR A 1 C19A C 0.5596(12) 0.9208(12) 0.7320(16) 0.067(8) Uiso 0.50 1 d P A 2 H19D H 0.5675 0.9401 0.6926 0.101 Uiso 0.50 1 calc PR A 2 H19E H 0.5514 0.9479 0.7650 0.101 Uiso 0.50 1 calc PR A 2 H19F H 0.5278 0.8965 0.7262 0.101 Uiso 0.50 1 calc PR A 2 C20 C 0.5371(4) 0.8443(4) 0.8264(9) 0.066(4) Uani 1 1 d . . . H20 H 0.5085 0.8540 0.7959 0.079 Uiso 1 1 d R A . C21 C 0.5210(6) 0.8160(6) 0.8834(8) 0.076(4) Uani 1 1 d . A . H21 H 0.4820 0.8080 0.8915 0.091 Uiso 1 1 d R . . C22 C 0.5621(6) 0.8016(6) 0.9283(8) 0.078(4) Uani 1 1 d . . . H22 H 0.5505 0.7815 0.9660 0.093 Uiso 1 1 d R A . C23 C 0.6197(6) 0.8146(7) 0.9163(8) 0.081(5) Uani 1 1 d . A . C24 C 0.6609(6) 0.7968(9) 0.9687(7) 0.096(6) Uani 1 1 d D . . H24 H 0.6978 0.8068 0.9538 0.116 Uiso 1 1 d R A . C25 C 0.6509(10) 0.8210(10) 1.0360(10) 0.089(7) Uiso 0.70 1 d PD A 3 H25A H 0.6791 0.8069 1.0648 0.133 Uiso 0.70 1 calc PR A 3 H25B H 0.6143 0.8099 1.0509 0.133 Uiso 0.70 1 calc PR A 3 H25C H 0.6530 0.8613 1.0343 0.133 Uiso 0.70 1 calc PR A 3 C25A C 0.647(3) 0.850(2) 1.011(3) 0.11(2) Uiso 0.30 1 d PD A 4 C26 C 0.6611(8) 0.7309(9) 0.9813(9) 0.120(7) Uani 1 1 d . A . H26A H 0.6877 0.7222 1.0146 0.144 Uiso 1 1 d R . . H26B H 0.6241 0.7196 0.9947 0.144 Uiso 1 1 d R . . H26C H 0.6712 0.7110 0.9429 0.144 Uiso 1 1 d R . . C27 C 0.6453(4) 0.6156(4) 0.7911(5) 0.034(2) Uani 1 1 d . . . C28 C 0.6395(4) 0.6215(4) 0.7248(5) 0.038(2) Uani 1 1 d . A . C29 C 0.6906(4) 0.6325(4) 0.6826(5) 0.046(3) Uani 1 1 d . . . H29 H 0.7224 0.6299 0.7109 0.055 Uiso 1 1 d R A . C30 C 0.6969(5) 0.5906(5) 0.6279(6) 0.065(3) Uani 1 1 d . A . H30A H 0.7296 0.6000 0.6031 0.078 Uiso 1 1 d R . . H30B H 0.7011 0.5535 0.6456 0.078 Uiso 1 1 d R . . H30C H 0.6641 0.5916 0.6009 0.078 Uiso 1 1 d R . . C31 C 0.6909(5) 0.6933(5) 0.6556(6) 0.070(4) Uani 1 1 d . A . H31A H 0.7236 0.6988 0.6292 0.084 Uiso 1 1 d R . . H31B H 0.6576 0.6991 0.6304 0.084 Uiso 1 1 d R . . H31C H 0.6915 0.7198 0.6905 0.084 Uiso 1 1 d R . . C32 C 0.5859(4) 0.6184(4) 0.6954(6) 0.049(3) Uani 1 1 d . . . H32 H 0.5833 0.6245 0.6500 0.058 Uiso 1 1 d R A . C33 C 0.5380(4) 0.6072(4) 0.7323(7) 0.052(3) Uani 1 1 d . A . H33 H 0.5015 0.6038 0.7130 0.063 Uiso 1 1 d R . . C34 C 0.5427(4) 0.5993(4) 0.7952(7) 0.050(3) Uani 1 1 d . . . H34 H 0.5100 0.5915 0.8207 0.060 Uiso 1 1 d R A . C35 C 0.5945(4) 0.6028(3) 0.8278(6) 0.040(2) Uani 1 1 d . A . C36 C 0.5982(5) 0.5927(5) 0.8993(6) 0.059(3) Uani 1 1 d . . . H36 H 0.6354 0.6045 0.9114 0.071 Uiso 1 1 d R A . C37 C 0.5554(7) 0.6285(8) 0.9375(7) 0.104(6) Uani 1 1 d . A . H37A H 0.5610 0.6204 0.9822 0.124 Uiso 1 1 d R . . H37B H 0.5596 0.6682 0.9304 0.124 Uiso 1 1 d R . . H37C H 0.5182 0.6170 0.9251 0.124 Uiso 1 1 d R . . C38 C 0.5940(9) 0.5301(7) 0.9140(8) 0.119(7) Uani 1 1 d . A . H38A H 0.5961 0.5231 0.9593 0.143 Uiso 1 1 d R . . H38B H 0.5584 0.5172 0.8980 0.143 Uiso 1 1 d R . . H38C H 0.6238 0.5103 0.8927 0.143 Uiso 1 1 d R . . C39 C 0.7466(6) 0.5452(6) 0.9220(7) 0.083(5) Uani 1 1 d . . . H39A H 0.7492 0.5053 0.9149 0.100 Uiso 1 1 d R . . H39B H 0.7769 0.5572 0.9492 0.100 Uiso 1 1 d R . . H39C H 0.7113 0.5538 0.9422 0.100 Uiso 1 1 d R . . C40 C 0.7583(5) 0.5220(5) 0.7840(7) 0.069(4) Uani 1 1 d . . . H40A H 0.7584 0.4870 0.8071 0.083 Uiso 1 1 d R . . H40B H 0.7272 0.5225 0.7547 0.083 Uiso 1 1 d R . . H40C H 0.7929 0.5258 0.7606 0.083 Uiso 1 1 d R . . C41 C 0.8588(4) 0.6424(4) 0.8589(6) 0.042(3) Uani 1 1 d . B . C42 C 0.8727(5) 0.6654(6) 0.9192(6) 0.063(4) Uani 1 1 d D . . C43 C 0.8294(9) 0.6630(11) 0.9746(10) 0.064(6) Uiso 0.60 1 d PD B 5 H43 H 0.7923 0.6540 0.9569 0.076 Uiso 0.60 1 calc PR B 5 C44 C 0.8293(12) 0.7238(12) 0.9979(14) 0.086(8) Uiso 0.60 1 d P B 5 H44A H 0.8189 0.7482 0.9632 0.129 Uiso 0.60 1 calc PR B 5 H44B H 0.8662 0.7336 1.0130 0.129 Uiso 0.60 1 calc PR B 5 H44C H 0.8027 0.7278 1.0323 0.129 Uiso 0.60 1 calc PR B 5 C45 C 0.8431(12) 0.6234(12) 1.0231(14) 0.094(8) Uiso 0.60 1 d P B 5 H45A H 0.8143 0.6237 1.0554 0.140 Uiso 0.60 1 calc PR B 5 H45B H 0.8785 0.6333 1.0421 0.140 Uiso 0.60 1 calc PR B 5 H45C H 0.8456 0.5865 1.0045 0.140 Uiso 0.60 1 calc PR B 5 C43A C 0.8258(13) 0.6884(16) 0.9668(15) 0.064(10) Uiso 0.40 1 d PD B 6 H43A H 0.7894 0.6763 0.9495 0.076 Uiso 0.40 1 calc PR B 6 C44A C 0.8210(13) 0.7510(13) 0.9803(16) 0.057(8) Uiso 0.40 1 d P B 6 H44D H 0.7908 0.7575 1.0099 0.086 Uiso 0.40 1 calc PR B 6 H44E H 0.8136 0.7707 0.9410 0.086 Uiso 0.40 1 calc PR B 6 H44F H 0.8557 0.7643 0.9985 0.086 Uiso 0.40 1 calc PR B 6 C45A C 0.8314(17) 0.6616(17) 1.034(2) 0.086(11) Uiso 0.40 1 d P B 6 H45D H 0.8342 0.6215 1.0302 0.128 Uiso 0.40 1 calc PR B 6 H45E H 0.7989 0.6710 1.0595 0.128 Uiso 0.40 1 calc PR B 6 H45F H 0.8646 0.6759 1.0550 0.128 Uiso 0.40 1 calc PR B 6 C46 C 0.9288(6) 0.6771(6) 0.9330(7) 0.073(4) Uani 1 1 d . B . H46 H 0.9382 0.6916 0.9746 0.088 Uiso 1 1 d R . . C47 C 0.9717(6) 0.6665(6) 0.8894(9) 0.074(4) Uani 1 1 d . . . H47 H 1.0103 0.6746 0.8995 0.089 Uiso 1 1 d R B . C48 C 0.9570(4) 0.6445(4) 0.8304(8) 0.062(3) Uani 1 1 d . B . H48 H 0.9862 0.6373 0.7997 0.074 Uiso 1 1 d R . . C49 C 0.9021(4) 0.6307(4) 0.8122(6) 0.049(3) Uani 1 1 d . . . C50 C 0.8868(5) 0.6096(5) 0.7477(7) 0.060(3) Uani 1 1 d . B . H50 H 0.8589 0.5812 0.7558 0.072 Uiso 1 1 d R . . C51 C 0.9369(6) 0.5826(6) 0.7145(9) 0.099(6) Uani 1 1 d . . . H51A H 0.9239 0.5699 0.6734 0.119 Uiso 1 1 d R B . H51B H 0.9659 0.6104 0.7086 0.119 Uiso 1 1 d R . . H51C H 0.9519 0.5513 0.7382 0.119 Uiso 1 1 d R . . C52 C 0.8635(6) 0.6549(6) 0.7052(6) 0.069(4) Uani 1 1 d . . . H52A H 0.8549 0.6380 0.6645 0.083 Uiso 1 1 d R B . H52B H 0.8296 0.6695 0.7240 0.083 Uiso 1 1 d R . . H52C H 0.8899 0.6851 0.6991 0.083 Uiso 1 1 d R . . K1 K 0.90484(11) 0.76167(9) 0.81249(14) 0.0625(8) Uani 1 1 d . B . K2 K 0.58883(13) 0.72886(10) 0.79811(15) 0.0677(8) Uani 1 1 d . A . 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 Zn1 0.0328(6) 0.0377(6) 0.0568(8) -0.0046(6) 0.0009(6) -0.0032(5) Zn2 0.0316(6) 0.0364(6) 0.0516(7) 0.0004(6) 0.0006(6) -0.0025(5) Si1 0.0329(15) 0.0434(16) 0.070(2) -0.0197(15) -0.0005(15) -0.0008(12) Si2 0.0308(14) 0.0421(15) 0.060(2) 0.0127(14) -0.0048(14) -0.0002(12) N1 0.036(4) 0.034(4) 0.057(6) -0.007(4) -0.011(4) 0.002(3) N2 0.033(4) 0.041(5) 0.058(7) -0.012(4) 0.006(4) 0.003(4) N3 0.033(4) 0.039(4) 0.044(5) 0.003(4) 0.009(4) -0.005(3) N4 0.033(4) 0.045(5) 0.055(6) 0.019(4) -0.006(4) 0.006(4) C1 0.029(5) 0.033(5) 0.064(9) -0.014(5) -0.006(5) 0.003(4) C2 0.037(6) 0.039(5) 0.063(9) -0.010(5) -0.010(5) 0.002(4) C3 0.038(7) 0.065(8) 0.089(11) -0.008(7) -0.013(6) 0.001(6) C4 0.110(13) 0.082(11) 0.116(14) -0.053(10) 0.009(11) -0.017(10) C5 0.073(10) 0.130(14) 0.076(11) -0.016(10) -0.013(8) 0.000(10) C6 0.029(5) 0.040(5) 0.085(10) -0.017(7) -0.022(6) 0.001(4) C7 0.047(7) 0.048(7) 0.094(12) -0.016(7) 0.010(7) -0.004(5) C8 0.034(6) 0.032(5) 0.080(9) 0.005(5) 0.001(6) 0.008(4) C9 0.032(5) 0.028(5) 0.054(8) -0.008(5) 0.002(5) -0.006(4) C10 0.056(6) 0.034(5) 0.058(8) -0.004(5) -0.003(6) -0.006(5) C11 0.055(7) 0.067(8) 0.110(12) 0.031(8) -0.029(8) -0.015(6) C12 0.070(7) 0.058(7) 0.068(9) -0.009(7) -0.012(7) -0.008(6) C13 0.039(6) 0.045(6) 0.105(11) -0.010(6) -0.013(6) 0.001(5) C14 0.068(9) 0.109(12) 0.108(13) -0.072(10) 0.006(9) -0.014(9) C15 0.051(7) 0.037(6) 0.063(9) -0.022(6) 0.011(6) 0.000(5) C16 0.024(5) 0.039(5) 0.090(10) -0.018(6) 0.001(6) 0.001(4) C17 0.044(7) 0.067(8) 0.091(11) 0.019(8) -0.022(7) -0.020(6) C18 0.080(9) 0.098(11) 0.061(9) 0.028(8) -0.011(8) -0.011(9) C20 0.028(5) 0.047(6) 0.124(12) -0.018(8) -0.012(7) 0.004(4) C21 0.055(8) 0.078(9) 0.095(12) -0.027(9) 0.038(9) -0.004(7) C22 0.056(9) 0.098(11) 0.079(11) -0.027(9) 0.020(8) -0.011(8) C23 0.060(9) 0.103(11) 0.080(11) -0.034(9) 0.008(8) -0.009(8) C24 0.059(9) 0.175(19) 0.055(10) -0.012(10) 0.009(7) -0.006(10) C26 0.112(14) 0.17(2) 0.080(13) 0.046(13) -0.009(10) -0.002(14) C27 0.024(5) 0.025(4) 0.053(7) 0.005(4) 0.004(4) -0.003(4) C28 0.038(5) 0.028(5) 0.048(7) 0.001(5) 0.004(5) 0.001(4) C29 0.047(6) 0.043(5) 0.047(7) 0.000(5) 0.014(5) -0.009(4) C30 0.063(8) 0.068(8) 0.065(9) -0.016(7) 0.016(7) -0.004(6) C31 0.066(8) 0.071(8) 0.073(9) 0.031(7) -0.007(7) -0.022(6) C32 0.044(6) 0.047(6) 0.055(8) 0.006(5) -0.012(5) 0.000(5) C33 0.037(6) 0.044(6) 0.076(10) 0.002(6) -0.015(6) -0.001(5) C34 0.025(5) 0.043(6) 0.083(10) 0.006(6) 0.006(6) -0.005(4) C35 0.035(5) 0.028(4) 0.058(7) 0.007(5) 0.005(5) 0.002(4) C36 0.046(7) 0.067(8) 0.065(9) 0.029(7) 0.016(6) -0.004(6) C37 0.091(12) 0.163(18) 0.057(10) 0.011(10) 0.026(8) 0.023(12) C38 0.153(19) 0.112(14) 0.094(14) 0.041(11) -0.012(12) -0.030(13) C39 0.053(8) 0.099(11) 0.098(11) 0.054(9) -0.006(7) -0.006(7) C40 0.031(6) 0.050(7) 0.125(12) -0.009(7) -0.008(7) -0.001(5) C41 0.031(5) 0.045(6) 0.051(7) 0.019(5) -0.007(5) 0.000(4) C42 0.041(7) 0.101(10) 0.047(8) 0.011(7) 0.002(6) 0.000(7) C46 0.070(10) 0.084(10) 0.065(10) 0.013(8) -0.028(8) -0.030(8) C47 0.044(7) 0.072(9) 0.106(13) 0.020(9) -0.012(8) 0.002(7) C48 0.033(6) 0.046(6) 0.106(11) 0.011(8) 0.003(7) -0.003(5) C49 0.027(5) 0.039(5) 0.080(9) 0.013(6) 0.009(6) 0.000(4) C50 0.039(6) 0.054(7) 0.087(10) -0.018(7) 0.019(6) -0.013(5) C51 0.074(9) 0.070(9) 0.154(16) -0.033(10) 0.046(10) -0.019(8) C52 0.073(9) 0.080(9) 0.055(9) -0.007(7) 0.008(7) -0.018(7) K1 0.0660(16) 0.0386(12) 0.083(2) -0.0071(13) -0.0063(15) 0.0087(11) K2 0.0759(18) 0.0370(13) 0.090(2) 0.0018(13) 0.0144(17) 0.0053(12) _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 Zn1 N2 2.004(8) . ? Zn1 N1 2.022(7) . ? Zn1 Zn2 2.3699(15) . ? Zn1 Si1 2.677(3) . ? Zn1 K1 3.795(3) . ? Zn2 N4 1.991(8) . ? Zn2 N3 2.029(7) . ? Zn2 Si2 2.679(3) . ? Zn2 K2 3.871(3) . ? Si1 N2 1.700(8) . ? Si1 N1 1.709(8) . ? Si1 C13 1.856(12) . ? Si1 C14 1.877(14) . ? Si2 N4 1.702(8) . ? Si2 N3 1.705(8) . ? Si2 C39 1.872(13) . ? Si2 C40 1.896(12) . ? N1 C1 1.414(13) . ? N2 C15 1.375(13) . ? N3 C27 1.384(12) . ? N4 C41 1.426(12) . ? C1 C9 1.369(15) . ? C1 C2 1.434(14) . ? C1 K1 2.980(9) . ? C2 C6 1.391(15) . ? C2 C3 1.512(17) . ? C2 K1 3.076(10) . ? C3 C4 1.504(17) . ? C3 C5 1.541(19) . ? C3 H3 0.9600 . ? C4 H4A 0.9600 . ? C4 H4B 0.9599 . ? C4 H4C 0.9601 . ? C5 H5A 0.9599 . ? C5 H5B 0.9600 . ? C5 H5C 0.9601 . ? C6 C7 1.393(18) . ? C6 K1 3.341(9) . ? C6 H6 0.9601 . ? C7 C8 1.355(16) . ? C7 K1 3.516(13) . ? C7 H7 0.9600 . ? C8 C9 1.405(14) . ? C8 K1 3.439(11) . ? C8 H8 0.9600 . ? C9 C10 1.515(15) . ? C9 K1 3.213(10) . ? C10 C11 1.517(16) . ? C10 C12 1.527(14) . ? C10 H10 0.9600 . ? C11 H11A 0.9601 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 H13A 0.9599 . ? C13 H13B 0.9601 . ? C13 H13C 0.9601 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C23 1.40(2) . ? C15 C16 1.445(16) . ? C15 K2 3.218(10) . ? C16 C20 1.427(14) . ? C16 C17 1.480(18) . ? C16 K2 3.084(10) . ? C17 C18 1.520(19) . ? C17 C19A 1.54(3) . ? C17 C19 1.62(3) . ? C17 H17 0.9601 . ? C18 K2 3.463(14) . ? C18 H18A 0.9600 . ? C18 H18B 0.9599 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C19A H19D 0.9600 . ? C19A H19E 0.9600 . ? C19A H19F 0.9600 . ? C20 C21 1.42(2) . ? C20 K2 3.061(10) . ? C20 H20 0.9600 . ? C21 C22 1.40(2) . ? C21 K2 3.168(12) . ? C21 H21 0.9600 . ? C22 C23 1.423(19) . ? C22 K2 3.278(14) . ? C22 H22 0.9601 . ? C23 C24 1.52(2) . ? C23 K2 3.279(14) . ? C24 C25 1.53(2) . ? C24 C25A 1.57(3) . ? C24 C26 1.59(3) . ? C24 H24 0.9599 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9601 . ? C26 H26B 0.9599 . ? C26 H26C 0.9599 . ? C27 C28 1.396(14) . ? C27 C35 1.460(13) . ? C27 K2 3.009(9) . ? C28 C32 1.414(14) . ? C28 C29 1.523(13) . ? C28 K2 3.208(10) . ? C29 C30 1.519(16) . ? C29 C31 1.551(14) . ? C29 H29 0.9601 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9601 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9601 . ? C32 C33 1.398(15) . ? C32 K2 3.387(11) . ? C32 H32 0.9601 . ? C33 C34 1.330(16) . ? C33 K2 3.419(11) . ? C33 H33 0.9601 . ? C34 C35 1.408(15) . ? C34 K2 3.267(10) . ? C34 H34 0.9599 . ? C35 C36 1.511(16) . ? C35 K2 3.060(9) . ? C36 C38 1.521(19) . ? C36 C37 1.548(19) . ? C36 H36 0.9601 . ? C37 H37A 0.9600 . ? C37 H37B 0.9601 . ? C37 H37C 0.9601 . ? C38 H38A 0.9599 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 H39A 0.9601 . ? C39 H39B 0.9599 . ? C39 H39C 0.9600 . ? C40 K1 3.466(12) 8_646 ? C40 H40A 0.9600 . ? C40 H40B 0.9599 . ? C40 H40C 0.9600 . ? C41 C42 1.410(17) . ? C41 C49 1.441(15) . ? C41 K1 3.187(10) . ? C42 C46 1.391(18) . ? C42 C43 1.55(2) . ? C42 C43A 1.59(2) . ? C42 K1 3.280(13) . ? C43 C45 1.42(3) . ? C43 C44 1.52(4) . ? C43 H43 0.9800 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 H45A 0.9600 . ? C45 H45B 0.9600 . ? C45 H45C 0.9600 . ? C43A C44A 1.52(5) . ? C43A C45A 1.55(5) . ? C43A H43A 0.9800 . ? C44A H44D 0.9600 . ? C44A H44E 0.9600 . ? C44A H44F 0.9600 . ? C45A H45D 0.9600 . ? C45A H45E 0.9600 . ? C45A H45F 0.9600 . ? C46 C47 1.39(2) . ? C46 K1 3.266(13) . ? C46 H46 0.9601 . ? C47 C48 1.38(2) . ? C47 K1 3.194(13) . ? C47 H47 0.9599 . ? C48 C49 1.397(15) . ? C48 K1 3.068(10) . ? C48 H48 0.9599 . ? C49 C50 1.481(17) . ? C49 K1 3.111(10) . ? C50 C52 1.500(18) . ? C50 C51 1.519(17) . ? C50 H50 0.9600 . ? C51 H51A 0.9600 . ? C51 H51B 0.9599 . ? C51 H51C 0.9599 . ? C52 K1 3.520(14) . ? C52 H52A 0.9601 . ? C52 H52B 0.9599 . ? C52 H52C 0.9600 . ? K1 C40 3.466(12) 7_566 ? K1 H5B 3.0197 . ? K1 H52C 3.0037 . ? K2 H18C 2.9262 . ? 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 Zn1 N1 79.0(3) . . ? N2 Zn1 Zn2 134.2(2) . . ? N1 Zn1 Zn2 145.4(2) . . ? N2 Zn1 Si1 39.4(2) . . ? N1 Zn1 Si1 39.7(2) . . ? Zn2 Zn1 Si1 168.36(10) . . ? N2 Zn1 K1 145.1(2) . . ? N1 Zn1 K1 66.2(2) . . ? Zn2 Zn1 K1 79.77(5) . . ? Si1 Zn1 K1 105.70(8) . . ? N4 Zn2 N3 78.8(3) . . ? N4 Zn2 Zn1 134.9(2) . . ? N3 Zn2 Zn1 145.2(2) . . ? N4 Zn2 Si2 39.4(2) . . ? N3 Zn2 Si2 39.5(2) . . ? Zn1 Zn2 Si2 168.86(9) . . ? N4 Zn2 K2 145.0(2) . . ? N3 Zn2 K2 66.3(2) . . ? Zn1 Zn2 K2 79.37(5) . . ? Si2 Zn2 K2 105.65(7) . . ? N2 Si1 N1 97.3(4) . . ? N2 Si1 C13 118.5(5) . . ? N1 Si1 C13 109.9(5) . . ? N2 Si1 C14 111.0(6) . . ? N1 Si1 C14 117.8(6) . . ? C13 Si1 C14 103.2(7) . . ? N2 Si1 Zn1 48.4(3) . . ? N1 Si1 Zn1 49.0(3) . . ? C13 Si1 Zn1 131.0(4) . . ? C14 Si1 Zn1 125.8(6) . . ? N4 Si2 N3 97.0(4) . . ? N4 Si2 C39 112.9(6) . . ? N3 Si2 C39 117.3(6) . . ? N4 Si2 C40 116.7(5) . . ? N3 Si2 C40 111.2(5) . . ? C39 Si2 C40 102.6(7) . . ? N4 Si2 Zn2 47.9(3) . . ? N3 Si2 Zn2 49.2(2) . . ? C39 Si2 Zn2 126.3(5) . . ? C40 Si2 Zn2 131.1(5) . . ? C1 N1 Si1 131.7(6) . . ? C1 N1 Zn1 131.1(6) . . ? Si1 N1 Zn1 91.3(4) . . ? C15 N2 Si1 141.0(7) . . ? C15 N2 Zn1 125.0(6) . . ? Si1 N2 Zn1 92.2(4) . . ? C27 N3 Si2 133.2(6) . . ? C27 N3 Zn2 130.6(6) . . ? Si2 N3 Zn2 91.2(3) . . ? C41 N4 Si2 141.7(7) . . ? C41 N4 Zn2 123.8(6) . . ? Si2 N4 Zn2 92.7(4) . . ? C9 C1 N1 121.9(9) . . ? C9 C1 C2 120.1(9) . . ? N1 C1 C2 117.9(10) . . ? C9 C1 K1 87.0(6) . . ? N1 C1 K1 99.7(5) . . ? C2 C1 K1 80.1(6) . . ? C6 C2 C1 117.5(11) . . ? C6 C2 C3 120.0(10) . . ? C1 C2 C3 122.5(10) . . ? C6 C2 K1 88.4(6) . . ? C1 C2 K1 72.6(5) . . ? C3 C2 K1 108.5(7) . . ? C4 C3 C2 112.3(12) . . ? C4 C3 C5 109.1(12) . . ? C2 C3 C5 111.9(11) . . ? C4 C3 H3 109.6 . . ? C2 C3 H3 104.5 . . ? C5 C3 H3 109.4 . . ? C3 C4 H4A 107.3 . . ? C3 C4 H4B 109.7 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 111.4 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 107.5 . . ? C3 C5 H5B 111.2 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.7 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C2 C6 C7 122.1(10) . . ? C2 C6 K1 67.0(5) . . ? C7 C6 K1 85.4(6) . . ? C2 C6 H6 119.1 . . ? C7 C6 H6 118.8 . . ? K1 C6 H6 119.7 . . ? C8 C7 C6 118.7(11) . . ? C8 C7 K1 75.6(7) . . ? C6 C7 K1 71.3(6) . . ? C8 C7 H7 122.2 . . ? C6 C7 H7 119.1 . . ? K1 C7 H7 122.4 . . ? C7 C8 C9 121.8(12) . . ? C7 C8 K1 82.0(7) . . ? C9 C8 K1 68.9(6) . . ? C7 C8 H8 119.9 . . ? C9 C8 H8 118.3 . . ? K1 C8 H8 122.5 . . ? C1 C9 C8 119.6(10) . . ? C1 C9 C10 123.1(9) . . ? C8 C9 C10 117.2(10) . . ? C1 C9 K1 67.9(6) . . ? C8 C9 K1 87.0(6) . . ? C10 C9 K1 114.8(6) . . ? C9 C10 C11 112.2(9) . . ? C9 C10 C12 111.8(9) . . ? C11 C10 C12 109.6(11) . . ? C9 C10 H10 106.5 . . ? C11 C10 H10 109.3 . . ? C12 C10 H10 107.3 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.6 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.3 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.6 . . ? C10 C12 H12B 107.9 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 110.9 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? Si1 C13 H13A 109.5 . . ? Si1 C13 H13B 109.9 . . ? H13A C13 H13B 109.5 . . ? Si1 C13 H13C 109.0 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? Si1 C14 H14A 109.1 . . ? Si1 C14 H14B 110.1 . . ? H14A C14 H14B 109.5 . . ? Si1 C14 H14C 109.1 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N2 C15 C23 120.8(12) . . ? N2 C15 C16 118.6(11) . . ? C23 C15 C16 120.2(11) . . ? N2 C15 K2 113.4(6) . . ? C23 C15 K2 79.9(7) . . ? C16 C15 K2 71.6(6) . . ? C20 C16 C15 117.0(12) . . ? C20 C16 C17 122.1(11) . . ? C15 C16 C17 120.9(9) . . ? C20 C16 K2 75.7(6) . . ? C15 C16 K2 82.0(6) . . ? C17 C16 K2 111.7(8) . . ? C16 C17 C18 108.7(10) . . ? C16 C17 C19A 104.9(15) . . ? C18 C17 C19A 121.1(17) . . ? C16 C17 C19 123.6(13) . . ? C18 C17 C19 96.0(14) . . ? C19A C17 C19 26.0(12) . . ? C16 C17 H17 106.7 . . ? C18 C17 H17 110.0 . . ? C19A C17 H17 104.5 . . ? C19 C17 H17 111.0 . . ? C17 C18 K2 94.3(8) . . ? C17 C18 H18A 108.2 . . ? K2 C18 H18A 154.3 . . ? C17 C18 H18B 110.1 . . ? K2 C18 H18B 72.6 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 110.1 . . ? K2 C18 H18C 49.1 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C19A H19D 109.5 . . ? C17 C19A H19E 109.5 . . ? H19D C19A H19E 109.5 . . ? C17 C19A H19F 109.5 . . ? H19D C19A H19F 109.5 . . ? H19E C19A H19F 109.5 . . ? C21 C20 C16 122.4(13) . . ? C21 C20 K2 81.1(7) . . ? C16 C20 K2 77.5(6) . . ? C21 C20 H20 118.5 . . ? C16 C20 H20 119.0 . . ? K2 C20 H20 111.9 . . ? C22 C21 C20 119.2(12) . . ? C22 C21 K2 81.9(8) . . ? C20 C21 K2 72.7(6) . . ? C22 C21 H21 120.6 . . ? C20 C21 H21 120.2 . . ? K2 C21 H21 117.4 . . ? C21 C22 C23 120.2(15) . . ? C21 C22 K2 73.1(8) . . ? C23 C22 K2 77.5(8) . . ? C21 C22 H22 118.0 . . ? C23 C22 H22 121.8 . . ? K2 C22 H22 118.1 . . ? C15 C23 C22 120.9(15) . . ? C15 C23 C24 123.6(13) . . ? C22 C23 C24 115.5(15) . . ? C15 C23 K2 75.1(7) . . ? C22 C23 K2 77.4(8) . . ? C24 C23 K2 120.5(11) . . ? C23 C24 C25 116.8(16) . . ? C23 C24 C25A 92(3) . . ? C25 C24 C25A 32(3) . . ? C23 C24 C26 113.3(14) . . ? C25 C24 C26 102.6(16) . . ? C25A C24 C26 134(3) . . ? C23 C24 H24 106.7 . . ? C25 C24 H24 110.0 . . ? C25A C24 H24 99.9 . . ? C26 C24 H24 107.1 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.4 . . ? C24 C26 H26B 108.6 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 110.4 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N3 C27 C28 122.6(8) . . ? N3 C27 C35 120.1(10) . . ? C28 C27 C35 117.2(9) . . ? N3 C27 K2 102.7(5) . . ? C28 C27 K2 85.1(5) . . ? C35 C27 K2 78.0(5) . . ? C27 C28 C32 120.9(9) . . ? C27 C28 C29 120.7(9) . . ? C32 C28 C29 118.5(10) . . ? C27 C28 K2 69.2(5) . . ? C32 C28 K2 84.8(6) . . ? C29 C28 K2 116.0(6) . . ? C30 C29 C28 113.5(9) . . ? C30 C29 C31 109.8(10) . . ? C28 C29 C31 111.9(9) . . ? C30 C29 H29 110.1 . . ? C28 C29 H29 105.1 . . ? C31 C29 H29 106.1 . . ? C29 C30 H30A 109.4 . . ? C29 C30 H30B 109.0 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 110.1 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.7 . . ? C29 C31 H31B 109.1 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.7 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C33 C32 C28 120.3(11) . . ? C33 C32 K2 79.4(7) . . ? C28 C32 K2 70.6(6) . . ? C33 C32 H32 121.1 . . ? C28 C32 H32 118.6 . . ? K2 C32 H32 120.5 . . ? C34 C33 C32 120.0(10) . . ? C34 C33 K2 72.2(6) . . ? C32 C33 K2 76.8(6) . . ? C34 C33 H33 118.4 . . ? C32 C33 H33 121.5 . . ? K2 C33 H33 124.0 . . ? C33 C34 C35 122.7(10) . . ? C33 C34 K2 85.0(7) . . ? C35 C34 K2 69.0(5) . . ? C33 C34 H34 120.3 . . ? C35 C34 H34 116.9 . . ? K2 C34 H34 116.3 . . ? C34 C35 C27 118.8(11) . . ? C34 C35 C36 121.1(10) . . ? C27 C35 C36 120.1(9) . . ? C34 C35 K2 85.6(6) . . ? C27 C35 K2 74.1(5) . . ? C36 C35 K2 111.0(7) . . ? C35 C36 C38 110.6(11) . . ? C35 C36 C37 112.4(10) . . ? C38 C36 C37 112.9(12) . . ? C35 C36 H36 105.4 . . ? C38 C36 H36 107.0 . . ? C37 C36 H36 108.0 . . ? C36 C37 H37A 107.3 . . ? C36 C37 H37B 113.1 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 108.0 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 111.4 . . ? C36 C38 H38B 107.4 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.6 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? Si2 C39 H39A 109.1 . . ? Si2 C39 H39B 109.9 . . ? H39A C39 H39B 109.5 . . ? Si2 C39 H39C 109.3 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? Si2 C40 K1 165.9(5) . 8_646 ? Si2 C40 H40A 109.3 . . ? K1 C40 H40A 66.2 8_646 . ? Si2 C40 H40B 109.2 . . ? K1 C40 H40B 62.3 8_646 . ? H40A C40 H40B 109.5 . . ? Si2 C40 H40C 109.9 . . ? K1 C40 H40C 84.0 8_646 . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C42 C41 N4 121.1(10) . . ? C42 C41 C49 120.6(10) . . ? N4 C41 C49 118.2(10) . . ? C42 C41 K1 81.1(7) . . ? N4 C41 K1 113.0(6) . . ? C49 C41 K1 73.8(5) . . ? C46 C42 C41 119.1(12) . . ? C46 C42 C43 119.3(15) . . ? C41 C42 C43 119.7(14) . . ? C46 C42 C43A 118.2(19) . . ? C41 C42 C43A 121.8(17) . . ? C43 C42 C43A 23.1(14) . . ? C46 C42 K1 77.2(8) . . ? C41 C42 K1 73.8(6) . . ? C43 C42 K1 133.3(12) . . ? C43A C42 K1 110.3(15) . . ? C45 C43 C44 114(2) . . ? C45 C43 C42 114(2) . . ? C44 C43 C42 101.9(18) . . ? C45 C43 H43 109.1 . . ? C44 C43 H43 109.1 . . ? C42 C43 H43 109.1 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C43 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C44A C43A C45A 104(3) . . ? C44A C43A C42 120(3) . . ? C45A C43A C42 111(3) . . ? C44A C43A H43A 106.8 . . ? C45A C43A H43A 106.8 . . ? C42 C43A H43A 106.8 . . ? C43A C44A H44D 109.5 . . ? C43A C44A H44E 109.5 . . ? H44D C44A H44E 109.5 . . ? C43A C44A H44F 109.5 . . ? H44D C44A H44F 109.5 . . ? H44E C44A H44F 109.5 . . ? C43A C45A H45D 109.5 . . ? C43A C45A H45E 109.5 . . ? H45D C45A H45E 109.5 . . ? C43A C45A H45F 109.5 . . ? H45D C45A H45F 109.5 . . ? H45E C45A H45F 109.5 . . ? C42 C46 C47 122.1(14) . . ? C42 C46 K1 78.3(8) . . ? C47 C46 K1 74.7(8) . . ? C42 C46 H46 118.9 . . ? C47 C46 H46 119.0 . . ? K1 C46 H46 121.0 . . ? C48 C47 C46 117.7(12) . . ? C48 C47 K1 72.2(7) . . ? C46 C47 K1 80.5(8) . . ? C48 C47 H47 120.8 . . ? C46 C47 H47 121.5 . . ? K1 C47 H47 116.3 . . ? C47 C48 C49 124.6(13) . . ? C47 C48 K1 82.4(7) . . ? C49 C48 K1 78.6(6) . . ? C47 C48 H48 118.6 . . ? C49 C48 H48 116.8 . . ? K1 C48 H48 111.9 . . ? C48 C49 C41 115.9(12) . . ? C48 C49 C50 123.7(11) . . ? C41 C49 C50 120.2(9) . . ? C48 C49 K1 75.2(6) . . ? C41 C49 K1 79.8(6) . . ? C50 C49 K1 110.3(7) . . ? C49 C50 C52 112.5(10) . . ? C49 C50 C51 111.3(11) . . ? C52 C50 C51 108.9(12) . . ? C49 C50 H50 104.3 . . ? C52 C50 H50 110.7 . . ? C51 C50 H50 109.1 . . ? C50 C51 H51A 106.6 . . ? C50 C51 H51B 109.3 . . ? H51A C51 H51B 109.5 . . ? C50 C51 H51C 112.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C50 C52 K1 92.3(7) . . ? C50 C52 H52A 107.3 . . ? K1 C52 H52A 157.2 . . ? C50 C52 H52B 109.1 . . ? K1 C52 H52B 73.5 . . ? H52A C52 H52B 109.5 . . ? C50 C52 H52C 112.0 . . ? K1 C52 H52C 50.6 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C1 K1 C48 174.2(4) . . ? C1 K1 C2 27.3(3) . . ? C48 K1 C2 149.7(4) . . ? C1 K1 C49 153.5(3) . . ? C48 K1 C49 26.1(3) . . ? C2 K1 C49 164.3(3) . . ? C1 K1 C41 131.7(3) . . ? C48 K1 C41 45.2(3) . . ? C2 K1 C41 139.3(3) . . ? C49 K1 C41 26.4(3) . . ? C1 K1 C47 149.7(4) . . ? C48 K1 C47 25.4(4) . . ? C2 K1 C47 125.3(4) . . ? C49 K1 C47 45.9(4) . . ? C41 K1 C47 52.3(3) . . ? C1 K1 C9 25.2(3) . . ? C48 K1 C9 160.6(4) . . ? C2 K1 C9 45.4(3) . . ? C49 K1 C9 145.4(3) . . ? C41 K1 C9 139.3(3) . . ? C47 K1 C9 167.9(3) . . ? C1 K1 C46 130.4(4) . . ? C48 K1 C46 43.8(4) . . ? C2 K1 C46 113.6(4) . . ? C49 K1 C46 52.4(3) . . ? C41 K1 C46 43.9(3) . . ? C47 K1 C46 24.8(4) . . ? C9 K1 C46 155.6(4) . . ? C1 K1 C42 123.2(3) . . ? C48 K1 C42 51.6(4) . . ? C2 K1 C42 118.8(4) . . ? C49 K1 C42 45.5(3) . . ? C41 K1 C42 25.1(3) . . ? C47 K1 C42 44.1(3) . . ? C9 K1 C42 143.3(3) . . ? C46 K1 C42 24.5(3) . . ? C1 K1 C6 44.5(2) . . ? C48 K1 C6 135.8(3) . . ? C2 K1 C6 24.6(3) . . ? C49 K1 C6 161.9(3) . . ? C41 K1 C6 158.4(4) . . ? C47 K1 C6 118.2(3) . . ? C9 K1 C6 49.8(3) . . ? C46 K1 C6 118.1(3) . . ? C42 K1 C6 133.4(4) . . ? C1 K1 C8 43.1(3) . . ? C48 K1 C8 142.1(3) . . ? C2 K1 C8 50.2(3) . . ? C49 K1 C8 145.3(3) . . ? C41 K1 C8 157.5(3) . . ? C47 K1 C8 146.6(3) . . ? C9 K1 C8 24.1(2) . . ? C46 K1 C8 158.4(3) . . ? C42 K1 C8 166.3(3) . . ? C6 K1 C8 40.8(3) . . ? C1 K1 C40 116.9(3) . 7_566 ? C48 K1 C40 67.8(3) . 7_566 ? C2 K1 C40 109.1(3) . 7_566 ? C49 K1 C40 83.0(3) . 7_566 ? C41 K1 C40 109.2(3) . 7_566 ? C47 K1 C40 78.2(4) . 7_566 ? C9 K1 C40 97.2(3) . 7_566 ? C46 K1 C40 102.8(4) . 7_566 ? C42 K1 C40 119.0(3) . 7_566 ? C6 K1 C40 84.7(3) . 7_566 ? C8 K1 C40 74.5(3) . 7_566 ? C1 K1 H5B 74.7 . . ? C48 K1 H5B 100.2 . . ? C2 K1 H5B 53.4 . . ? C49 K1 H5B 112.3 . . ? C41 K1 H5B 95.7 . . ? C47 K1 H5B 75.1 . . ? C9 K1 H5B 97.9 . . ? C46 K1 H5B 60.2 . . ? C42 K1 H5B 70.7 . . ? C6 K1 H5B 62.8 . . ? C8 K1 H5B 101.7 . . ? C40 K1 H5B 118.9 7_566 . ? C1 K1 H52C 118.6 . . ? C48 K1 H52C 66.1 . . ? C2 K1 H52C 141.6 . . ? C49 K1 H52C 52.4 . . ? C41 K1 H52C 70.1 . . ? C47 K1 H52C 91.5 . . ? C9 K1 H52C 96.6 . . ? C46 K1 H52C 104.7 . . ? C42 K1 H52C 94.8 . . ? C6 K1 H52C 131.5 . . ? C8 K1 H52C 93.4 . . ? C40 K1 H52C 63.6 7_566 . ? H5B K1 H52C 164.8 . . ? C27 K2 C35 27.8(2) . . ? C27 K2 C20 171.3(4) . . ? C35 K2 C20 148.7(4) . . ? C27 K2 C16 151.0(3) . . ? C35 K2 C16 162.0(3) . . ? C20 K2 C16 26.9(3) . . ? C27 K2 C21 146.9(4) . . ? C35 K2 C21 123.2(4) . . ? C20 K2 C21 26.2(4) . . ? C16 K2 C21 47.0(3) . . ? C27 K2 C28 25.7(3) . . ? C35 K2 C28 45.7(3) . . ? C20 K2 C28 162.6(4) . . ? C16 K2 C28 145.2(3) . . ? C21 K2 C28 167.8(3) . . ? C27 K2 C15 128.4(3) . . ? C35 K2 C15 137.0(3) . . ? C20 K2 C15 45.8(3) . . ? C16 K2 C15 26.4(3) . . ? C21 K2 C15 52.9(3) . . ? C28 K2 C15 137.3(3) . . ? C27 K2 C34 46.1(2) . . ? C35 K2 C34 25.4(3) . . ? C20 K2 C34 135.5(3) . . ? C16 K2 C34 162.3(3) . . ? C21 K2 C34 117.1(3) . . ? C28 K2 C34 50.8(3) . . ? C15 K2 C34 157.1(4) . . ? C27 K2 C23 119.5(4) . . ? C35 K2 C23 116.5(4) . . ? C20 K2 C23 52.3(4) . . ? C16 K2 C23 45.6(4) . . ? C21 K2 C23 44.5(4) . . ? C28 K2 C23 140.2(3) . . ? C15 K2 C23 25.0(3) . . ? C34 K2 C23 132.4(4) . . ? C27 K2 C22 126.7(4) . . ? C35 K2 C22 110.9(4) . . ? C20 K2 C22 44.8(4) . . ? C16 K2 C22 53.4(4) . . ? C21 K2 C22 24.9(4) . . ? C28 K2 C22 152.4(4) . . ? C15 K2 C22 44.5(3) . . ? C34 K2 C22 116.6(4) . . ? C23 K2 C22 25.1(3) . . ? C27 K2 C32 44.4(3) . . ? C35 K2 C32 51.0(3) . . ? C20 K2 C32 143.8(3) . . ? C16 K2 C32 146.4(3) . . ? C21 K2 C32 148.2(3) . . ? C28 K2 C32 24.6(2) . . ? C15 K2 C32 156.7(3) . . ? C34 K2 C32 41.6(3) . . ? C23 K2 C32 163.8(4) . . ? C22 K2 C32 158.0(3) . . ? C27 K2 C33 51.9(3) . . ? C35 K2 C33 43.1(3) . . ? C20 K2 C33 133.8(3) . . ? C16 K2 C33 153.4(3) . . ? C21 K2 C33 126.7(3) . . ? C28 K2 C33 43.0(3) . . ? C15 K2 C33 179.6(3) . . ? C34 K2 C33 22.8(3) . . ? C23 K2 C33 154.9(4) . . ? C22 K2 C33 135.2(3) . . ? C32 K2 C33 23.7(3) . . ? C27 K2 H18C 120.5 . . ? C35 K2 H18C 143.7 . . ? C20 K2 H18C 65.7 . . ? C16 K2 H18C 51.9 . . ? C21 K2 H18C 91.9 . . ? C28 K2 H18C 98.4 . . ? C15 K2 H18C 69.8 . . ? C34 K2 H18C 133.1 . . ? C23 K2 H18C 94.4 . . ? C22 K2 H18C 105.1 . . ? C32 K2 H18C 94.7 . . ? C33 K2 H18C 110.3 . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.659 _refine_diff_density_min -0.851 _refine_diff_density_rms 0.205 # Attachment 'compound_7.cif' data_6431 _database_code_depnum_ccdc_archive 'CCDC 647439' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C100 H176 K2 N8 O15 Si2 Zn2' _chemical_formula_sum 'C100 H176 K2 N8 O15 Si2 Zn2' _chemical_formula_weight 1995.61 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.9744(3) _cell_length_b 14.9998(3) _cell_length_c 29.4819(8) _cell_angle_alpha 97.4280(10) _cell_angle_beta 94.2870(10) _cell_angle_gamma 98.8750(10) _cell_volume 6026.2(2) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 145345 _cell_measurement_theta_min 2.037 _cell_measurement_theta_max 25.35 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.100 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2156 _exptl_absorpt_coefficient_mu 0.542 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9173 _exptl_absorpt_correction_T_max 1.0116 _exptl_absorpt_process_details ; ? ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 77586 _diffrn_reflns_av_R_equivalents 0.1105 _diffrn_reflns_av_sigmaI/netI 0.2594 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 2.10 _diffrn_reflns_theta_max 25.43 _reflns_number_total 21405 _reflns_number_gt 7994 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.1246P)^2^+0.0000P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 21405 _refine_ls_number_parameters 1028 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2256 _refine_ls_R_factor_gt 0.0963 _refine_ls_wR_factor_ref 0.2711 _refine_ls_wR_factor_gt 0.2257 _refine_ls_goodness_of_fit_ref 0.917 _refine_ls_restrained_S_all 0.917 _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 C1 C 0.1058(5) 0.2182(6) 0.2776(3) 0.047(2) Uani 1 1 d . . . C2 C 0.1079(6) 0.2609(7) 0.3248(3) 0.059(2) Uani 1 1 d . . . C3 C 0.0682(6) 0.3490(6) 0.3355(3) 0.064(3) Uani 1 1 d . . . H3 H 0.0342 0.3600 0.3069 0.076 Uiso 1 1 calc R . . C4 C 0.1491(8) 0.4309(7) 0.3509(4) 0.102(4) Uani 1 1 d . . . H4A H 0.1210 0.4853 0.3565 0.152 Uiso 1 1 calc R . . H4B H 0.1924 0.4368 0.3272 0.152 Uiso 1 1 calc R . . H4C H 0.1848 0.4218 0.3786 0.152 Uiso 1 1 calc R . . C5 C -0.0051(7) 0.3435(7) 0.3708(4) 0.084(3) Uani 1 1 d . . . H5A H -0.0298 0.3999 0.3755 0.126 Uiso 1 1 calc R . . H5B H 0.0260 0.3327 0.3993 0.126 Uiso 1 1 calc R . . H5C H -0.0578 0.2945 0.3600 0.126 Uiso 1 1 calc R . . C6 C 0.1522(7) 0.2214(8) 0.3595(3) 0.074(3) Uani 1 1 d . . . H6 H 0.1553 0.2497 0.3897 0.089 Uiso 1 1 calc R . . C7 C 0.1903(7) 0.1450(11) 0.3515(5) 0.092(4) Uani 1 1 d . . . H7 H 0.2185 0.1207 0.3757 0.110 Uiso 1 1 calc R . . C8 C 0.1872(7) 0.1036(8) 0.3078(5) 0.090(4) Uani 1 1 d . . . H8 H 0.2137 0.0503 0.3031 0.108 Uiso 1 1 calc R . . C9 C 0.1469(6) 0.1351(6) 0.2686(3) 0.056(2) Uani 1 1 d . . . C10 C 0.1457(7) 0.0878(7) 0.2202(3) 0.069(3) Uani 1 1 d . . . H10 H 0.1212 0.1270 0.1994 0.083 Uiso 1 1 calc R . . C11 C 0.2460(8) 0.0732(10) 0.2071(5) 0.134(5) Uani 1 1 d . . . H11A H 0.2408 0.0439 0.1759 0.201 Uiso 1 1 calc R . . H11B H 0.2725 0.0355 0.2271 0.201 Uiso 1 1 calc R . . H11C H 0.2881 0.1311 0.2101 0.201 Uiso 1 1 calc R . . C12 C 0.0735(9) -0.0032(6) 0.2130(4) 0.101(4) Uani 1 1 d . . . H12A H 0.0716 -0.0321 0.1819 0.152 Uiso 1 1 calc R . . H12B H 0.0098 0.0086 0.2191 0.152 Uiso 1 1 calc R . . H12C H 0.0943 -0.0426 0.2336 0.152 Uiso 1 1 calc R . . C13 C -0.1454(6) 0.2029(6) 0.2524(3) 0.067(3) Uani 1 1 d . . . H13A H -0.1402 0.1427 0.2589 0.101 Uiso 1 1 calc R . . H13B H -0.2084 0.2025 0.2368 0.101 Uiso 1 1 calc R . . H13C H -0.1370 0.2443 0.2806 0.101 Uiso 1 1 calc R . . C14 C -0.0808(7) 0.1485(5) 0.1629(3) 0.069(3) Uani 1 1 d . . . H14A H -0.0843 0.0898 0.1730 0.104 Uiso 1 1 calc R . . H14B H -0.0321 0.1553 0.1417 0.104 Uiso 1 1 calc R . . H14C H -0.1428 0.1535 0.1480 0.104 Uiso 1 1 calc R . . C15 C -0.1071(5) 0.3890(5) 0.1738(3) 0.043(2) Uani 1 1 d . . . C16 C -0.1708(5) 0.4383(5) 0.1990(3) 0.039(2) Uani 1 1 d . . . C17 C -0.1658(6) 0.4430(6) 0.2512(3) 0.054(2) Uani 1 1 d . . . H17 H -0.1456 0.3864 0.2584 0.064 Uiso 1 1 calc R . . C18 C -0.0865(6) 0.5218(6) 0.2754(3) 0.070(3) Uani 1 1 d . . . H18A H -0.0834 0.5217 0.3080 0.105 Uiso 1 1 calc R . . H18B H -0.1021 0.5788 0.2683 0.105 Uiso 1 1 calc R . . H18C H -0.0246 0.5136 0.2648 0.105 Uiso 1 1 calc R . . C19 C -0.2613(6) 0.4485(8) 0.2717(3) 0.083(3) Uani 1 1 d . . . H19A H -0.2515 0.4504 0.3044 0.125 Uiso 1 1 calc R . . H19B H -0.3082 0.3960 0.2588 0.125 Uiso 1 1 calc R . . H19C H -0.2846 0.5027 0.2648 0.125 Uiso 1 1 calc R . . C20 C -0.2326(5) 0.4849(5) 0.1757(4) 0.056(2) Uani 1 1 d . . . H20 H -0.2752 0.5159 0.1918 0.067 Uiso 1 1 calc R . . C21 C -0.2314(6) 0.4859(6) 0.1283(4) 0.059(3) Uani 1 1 d . . . H21 H -0.2728 0.5179 0.1133 0.071 Uiso 1 1 calc R . . C22 C -0.1702(6) 0.4402(6) 0.1040(3) 0.053(2) Uani 1 1 d . . . H22 H -0.1699 0.4414 0.0726 0.063 Uiso 1 1 calc R . . C23 C -0.1088(5) 0.3923(5) 0.1258(3) 0.0368(19) Uani 1 1 d . . . C24 C -0.0388(5) 0.3418(5) 0.0981(3) 0.046(2) Uani 1 1 d . . . H24 H -0.0012 0.3126 0.1195 0.055 Uiso 1 1 calc R . . C25 C -0.0918(6) 0.2679(6) 0.0611(3) 0.061(2) Uani 1 1 d . . . H25A H -0.1370 0.2266 0.0746 0.091 Uiso 1 1 calc R . . H25B H -0.0457 0.2353 0.0467 0.091 Uiso 1 1 calc R . . H25C H -0.1264 0.2950 0.0386 0.091 Uiso 1 1 calc R . . C26 C 0.0325(7) 0.4082(7) 0.0775(4) 0.089(3) Uani 1 1 d . . . H26A H 0.0665 0.4541 0.1014 0.133 Uiso 1 1 calc R . . H26B H -0.0022 0.4365 0.0555 0.133 Uiso 1 1 calc R . . H26C H 0.0784 0.3760 0.0625 0.133 Uiso 1 1 calc R . . C27 C 0.2836(5) 0.5964(5) 0.1392(3) 0.0376(19) Uani 1 1 d . . . C28 C 0.1962(5) 0.6340(5) 0.1359(3) 0.042(2) Uani 1 1 d . . . C29 C 0.1460(5) 0.6631(5) 0.1774(3) 0.053(2) Uani 1 1 d . . . H29 H 0.1803 0.6452 0.2042 0.064 Uiso 1 1 calc R . . C30 C 0.1497(7) 0.7685(6) 0.1866(4) 0.078(3) Uani 1 1 d . . . H30A H 0.1181 0.7839 0.2137 0.118 Uiso 1 1 calc R . . H30B H 0.1170 0.7880 0.1608 0.118 Uiso 1 1 calc R . . H30C H 0.2163 0.7984 0.1911 0.118 Uiso 1 1 calc R . . C31 C 0.0403(6) 0.6183(6) 0.1745(4) 0.082(3) Uani 1 1 d . . . H31A H 0.0129 0.6382 0.2022 0.123 Uiso 1 1 calc R . . H31B H 0.0364 0.5533 0.1708 0.123 Uiso 1 1 calc R . . H31C H 0.0048 0.6350 0.1487 0.123 Uiso 1 1 calc R . . C32 C 0.1581(6) 0.6471(6) 0.0923(3) 0.056(2) Uani 1 1 d . . . H32 H 0.1005 0.6707 0.0899 0.067 Uiso 1 1 calc R . . C33 C 0.2014(8) 0.6269(6) 0.0537(3) 0.065(3) Uani 1 1 d . . . H33 H 0.1734 0.6347 0.0252 0.078 Uiso 1 1 calc R . . C34 C 0.2887(7) 0.5943(6) 0.0578(3) 0.062(3) Uani 1 1 d . . . H34 H 0.3206 0.5822 0.0317 0.074 Uiso 1 1 calc R . . C35 C 0.3288(5) 0.5796(5) 0.0989(3) 0.044(2) Uani 1 1 d . . . C36 C 0.4252(7) 0.5467(6) 0.1006(3) 0.064(3) Uani 1 1 d . . . H36 H 0.4346 0.5253 0.1304 0.077 Uiso 1 1 calc R . . C37 C 0.4340(9) 0.4683(9) 0.0643(3) 0.119(5) Uani 1 1 d . . . H37A H 0.4978 0.4524 0.0683 0.178 Uiso 1 1 calc R . . H37B H 0.4239 0.4861 0.0344 0.178 Uiso 1 1 calc R . . H37C H 0.3859 0.4167 0.0671 0.178 Uiso 1 1 calc R . . C38 C 0.5101(7) 0.6272(8) 0.0996(4) 0.099(4) Uani 1 1 d . . . H38A H 0.5709 0.6048 0.1005 0.148 Uiso 1 1 calc R . . H38B H 0.5108 0.6727 0.1257 0.148 Uiso 1 1 calc R . . H38C H 0.5008 0.6535 0.0719 0.148 Uiso 1 1 calc R . . C39 C 0.4261(6) 0.7523(5) 0.2344(3) 0.059(2) Uani 1 1 d . . . H39A H 0.4736 0.7744 0.2602 0.089 Uiso 1 1 calc R . . H39B H 0.3669 0.7752 0.2398 0.089 Uiso 1 1 calc R . . H39C H 0.4505 0.7725 0.2072 0.089 Uiso 1 1 calc R . . C40 C 0.5285(5) 0.5938(6) 0.2231(3) 0.058(2) Uani 1 1 d . . . H40A H 0.5690 0.6235 0.2502 0.087 Uiso 1 1 calc R . . H40B H 0.5550 0.6150 0.1965 0.087 Uiso 1 1 calc R . . H40C H 0.5262 0.5291 0.2208 0.087 Uiso 1 1 calc R . . C41 C 0.3569(5) 0.5888(5) 0.3152(3) 0.046(2) Uani 1 1 d . . . C42 C 0.4092(6) 0.5333(6) 0.3412(3) 0.059(2) Uani 1 1 d . . . C43 C 0.4508(7) 0.4555(8) 0.3157(4) 0.078(3) Uani 1 1 d . . . H43 H 0.4720 0.4752 0.2871 0.093 Uiso 1 1 calc R . . C44 C 0.3766(8) 0.3707(7) 0.3027(4) 0.086(3) Uani 1 1 d . . . H44A H 0.4061 0.3237 0.2868 0.128 Uiso 1 1 calc R . . H44B H 0.3238 0.3833 0.2831 0.128 Uiso 1 1 calc R . . H44C H 0.3522 0.3508 0.3300 0.128 Uiso 1 1 calc R . . C45 C 0.5405(7) 0.4320(8) 0.3425(4) 0.103(4) Uani 1 1 d . . . H45A H 0.5887 0.4859 0.3506 0.155 Uiso 1 1 calc R . . H45B H 0.5671 0.3866 0.3237 0.155 Uiso 1 1 calc R . . H45C H 0.5215 0.4089 0.3700 0.155 Uiso 1 1 calc R . . C46 C 0.4184(7) 0.5473(8) 0.3888(4) 0.077(3) Uani 1 1 d . . . H46 H 0.4536 0.5113 0.4047 0.093 Uiso 1 1 calc R . . C47 C 0.3754(9) 0.6152(10) 0.4136(4) 0.101(4) Uani 1 1 d . . . H47 H 0.3821 0.6247 0.4456 0.121 Uiso 1 1 calc R . . C48 C 0.3218(7) 0.6681(8) 0.3885(3) 0.077(3) Uani 1 1 d . . . H48 H 0.2913 0.7116 0.4044 0.092 Uiso 1 1 calc R . . C49 C 0.3131(6) 0.6577(6) 0.3411(3) 0.052(2) Uani 1 1 d . . . C50 C 0.2522(6) 0.7144(6) 0.3149(3) 0.061(3) Uani 1 1 d . . . H50 H 0.2712 0.7116 0.2835 0.073 Uiso 1 1 calc R . . C51 C 0.2678(9) 0.8120(7) 0.3360(5) 0.123(5) Uani 1 1 d . . . H51A H 0.3355 0.8373 0.3373 0.185 Uiso 1 1 calc R . . H51B H 0.2476 0.8164 0.3665 0.185 Uiso 1 1 calc R . . H51C H 0.2303 0.8452 0.3177 0.185 Uiso 1 1 calc R . . C52 C 0.1483(7) 0.6724(8) 0.3125(4) 0.094(4) Uani 1 1 d . . . H52A H 0.1407 0.6092 0.2997 0.141 Uiso 1 1 calc R . . H52B H 0.1098 0.7033 0.2935 0.141 Uiso 1 1 calc R . . H52C H 0.1273 0.6774 0.3429 0.141 Uiso 1 1 calc R . . C53 C 0.2632(8) 0.2871(8) 0.1413(4) 0.102(4) Uani 1 1 d . . . H53A H 0.2499 0.2642 0.1699 0.122 Uiso 1 1 calc R . . H53B H 0.2568 0.3510 0.1450 0.122 Uiso 1 1 calc R . . C54 C 0.1952(8) 0.2381(7) 0.1053(5) 0.102(4) Uani 1 1 d . . . H54A H 0.1302 0.2461 0.1126 0.123 Uiso 1 1 calc R . . H54B H 0.2069 0.2639 0.0773 0.123 Uiso 1 1 calc R . . C55 C 0.1235(7) 0.0979(7) 0.0644(4) 0.083(3) Uani 1 1 d . . . H55A H 0.1273 0.1238 0.0360 0.100 Uiso 1 1 calc R . . H55B H 0.0609 0.1040 0.0755 0.100 Uiso 1 1 calc R . . C56 C 0.1342(7) -0.0041(7) 0.0558(4) 0.082(3) Uani 1 1 d . . . H56A H 0.1346 -0.0282 0.0848 0.098 Uiso 1 1 calc R . . H56B H 0.0786 -0.0379 0.0358 0.098 Uiso 1 1 calc R . . C57 C 0.2175(7) -0.0005(6) -0.0125(3) 0.069(3) Uani 1 1 d . . . H57A H 0.1848 0.0516 -0.0146 0.083 Uiso 1 1 calc R . . H57B H 0.1768 -0.0529 -0.0310 0.083 Uiso 1 1 calc R . . C58 C 0.3126(7) 0.0169(6) -0.0335(3) 0.064(3) Uani 1 1 d . . . H58A H 0.3445 -0.0362 -0.0340 0.077 Uiso 1 1 calc R . . H58B H 0.3007 0.0284 -0.0649 0.077 Uiso 1 1 calc R . . C59 C 0.4569(7) 0.1176(8) -0.0296(3) 0.076(3) Uani 1 1 d . . . H59A H 0.4389 0.1284 -0.0606 0.091 Uiso 1 1 calc R . . H59B H 0.4956 0.0691 -0.0313 0.091 Uiso 1 1 calc R . . C60 C 0.5150(7) 0.2046(8) -0.0015(4) 0.082(3) Uani 1 1 d . . . H60A H 0.5687 0.2280 -0.0180 0.098 Uiso 1 1 calc R . . H60B H 0.4736 0.2506 0.0028 0.098 Uiso 1 1 calc R . . C61 C 0.6154(6) 0.2647(6) 0.0667(4) 0.067(3) Uani 1 1 d . . . H61A H 0.5837 0.3179 0.0679 0.080 Uiso 1 1 calc R . . H61B H 0.6740 0.2768 0.0513 0.080 Uiso 1 1 calc R . . C62 C 0.6416(7) 0.2471(6) 0.1142(4) 0.070(3) Uani 1 1 d . . . H62A H 0.6698 0.1917 0.1125 0.084 Uiso 1 1 calc R . . H62B H 0.6908 0.2968 0.1294 0.084 Uiso 1 1 calc R . . C63 C 0.5867(7) 0.2031(7) 0.1857(4) 0.089(4) Uani 1 1 d . . . H63A H 0.6489 0.2378 0.1992 0.107 Uiso 1 1 calc R . . H63B H 0.5389 0.2131 0.2072 0.107 Uiso 1 1 calc R . . C64 C 0.5943(7) 0.1043(7) 0.1786(4) 0.082(3) Uani 1 1 d . . . H64A H 0.6402 0.0931 0.1563 0.099 Uiso 1 1 calc R . . H64B H 0.6178 0.0863 0.2073 0.099 Uiso 1 1 calc R . . C65 C 0.5022(7) -0.0446(6) 0.1572(3) 0.065(3) Uani 1 1 d . . . H65A H 0.5278 -0.0613 0.1858 0.078 Uiso 1 1 calc R . . H65B H 0.5437 -0.0608 0.1336 0.078 Uiso 1 1 calc R . . C66 C 0.4011(7) -0.0945(6) 0.1441(3) 0.065(3) Uani 1 1 d . . . H66A H 0.4001 -0.1596 0.1430 0.079 Uiso 1 1 calc R . . H66B H 0.3585 -0.0755 0.1666 0.079 Uiso 1 1 calc R . . C67 C 0.2762(7) -0.1279(6) 0.0850(3) 0.071(3) Uani 1 1 d . . . H67A H 0.2292 -0.1113 0.1058 0.086 Uiso 1 1 calc R . . H67B H 0.2798 -0.1919 0.0851 0.086 Uiso 1 1 calc R . . C68 C 0.2438(7) -0.1121(6) 0.0366(3) 0.073(3) Uani 1 1 d . . . H68A H 0.2940 -0.1236 0.0167 0.088 Uiso 1 1 calc R . . H68B H 0.1853 -0.1552 0.0250 0.088 Uiso 1 1 calc R . . C69 C 0.5291(6) 0.3266(6) 0.1538(3) 0.066(3) Uani 1 1 d . . . H69A H 0.5348 0.3592 0.1275 0.079 Uiso 1 1 calc R . . H69B H 0.5741 0.3614 0.1789 0.079 Uiso 1 1 calc R . . C70 C 0.4267(8) 0.3224(7) 0.1677(4) 0.077(3) Uani 1 1 d . . . H70A H 0.4200 0.2903 0.1942 0.093 Uiso 1 1 calc R . . H70B H 0.4136 0.3836 0.1763 0.093 Uiso 1 1 calc R . . C71 C 0.0721(8) -0.0143(8) 0.6621(3) 0.086(3) Uani 1 1 d . . . H71A H 0.0071 -0.0368 0.6472 0.104 Uiso 1 1 calc R . . H71B H 0.0692 -0.0117 0.6950 0.104 Uiso 1 1 calc R . . C72 C 0.1385(9) -0.0782(7) 0.6466(4) 0.084(3) Uani 1 1 d . . . H72A H 0.2027 -0.0579 0.6627 0.101 Uiso 1 1 calc R . . H72B H 0.1143 -0.1386 0.6536 0.101 Uiso 1 1 calc R . . C73 C 0.1921(8) -0.1516(7) 0.5799(4) 0.086(3) Uani 1 1 d . . . H73A H 0.1543 -0.2101 0.5830 0.103 Uiso 1 1 calc R . . H73B H 0.2549 -0.1465 0.5973 0.103 Uiso 1 1 calc R . . C74 C 0.2068(7) -0.1484(6) 0.5303(4) 0.076(3) Uani 1 1 d . . . H74A H 0.2335 -0.2018 0.5184 0.091 Uiso 1 1 calc R . . H74B H 0.1442 -0.1510 0.5132 0.091 Uiso 1 1 calc R . . C75 C 0.3726(7) -0.0681(7) 0.5418(4) 0.082(3) Uani 1 1 d . . . H75A H 0.4014 -0.1100 0.5212 0.099 Uiso 1 1 calc R . . H75B H 0.3706 -0.0907 0.5711 0.099 Uiso 1 1 calc R . . C76 C 0.4365(7) 0.0251(7) 0.5485(4) 0.077(3) Uani 1 1 d . . . H76A H 0.5035 0.0195 0.5572 0.093 Uiso 1 1 calc R . . H76B H 0.4342 0.0513 0.5201 0.093 Uiso 1 1 calc R . . C77 C 0.4672(7) 0.1674(8) 0.5958(4) 0.091(3) Uani 1 1 d . . . H77A H 0.4722 0.1993 0.5692 0.109 Uiso 1 1 calc R . . H77B H 0.5314 0.1565 0.6060 0.109 Uiso 1 1 calc R . . C78 C 0.4264(7) 0.2223(8) 0.6336(4) 0.094(4) Uani 1 1 d . . . H78A H 0.4174 0.1879 0.6590 0.113 Uiso 1 1 calc R . . H78B H 0.4716 0.2782 0.6446 0.113 Uiso 1 1 calc R . . C79 C 0.3025(7) 0.3077(7) 0.6505(4) 0.086(3) Uani 1 1 d . . . H79A H 0.3510 0.3623 0.6581 0.103 Uiso 1 1 calc R . . H79B H 0.2920 0.2810 0.6783 0.103 Uiso 1 1 calc R . . C80 C 0.2092(7) 0.3306(7) 0.6304(4) 0.089(3) Uani 1 1 d . . . H80A H 0.2198 0.3520 0.6012 0.107 Uiso 1 1 calc R . . H80B H 0.1910 0.3801 0.6507 0.107 Uiso 1 1 calc R . . C81 C 0.0450(8) 0.2744(7) 0.5947(4) 0.084(3) Uani 1 1 d . . . H81A H 0.0342 0.3349 0.6069 0.101 Uiso 1 1 calc R . . H81B H -0.0132 0.2319 0.5977 0.101 Uiso 1 1 calc R . . C82 C 0.0591(8) 0.2720(8) 0.5448(4) 0.089(3) Uani 1 1 d . . . H82A H 0.0059 0.2945 0.5293 0.106 Uiso 1 1 calc R . . H82B H 0.1193 0.3112 0.5413 0.106 Uiso 1 1 calc R . . C83 C 0.0750(7) 0.1732(8) 0.4766(3) 0.070(3) Uani 1 1 d . . . H83A H 0.1363 0.2099 0.4724 0.084 Uiso 1 1 calc R . . H83B H 0.0231 0.1968 0.4608 0.084 Uiso 1 1 calc R . . C84 C 0.0744(7) 0.0802(9) 0.4572(3) 0.084(3) Uani 1 1 d . . . H84A H 0.0767 0.0762 0.4242 0.100 Uiso 1 1 calc R . . H84B H 0.0149 0.0426 0.4629 0.100 Uiso 1 1 calc R . . C85 C 0.1754(7) -0.0345(7) 0.4538(3) 0.076(3) Uani 1 1 d . . . H85A H 0.1790 -0.0289 0.4215 0.092 Uiso 1 1 calc R . . H85B H 0.1220 -0.0829 0.4560 0.092 Uiso 1 1 calc R . . C86 C 0.2668(7) -0.0590(7) 0.4726(3) 0.075(3) Uani 1 1 d . . . H86A H 0.3205 -0.0135 0.4672 0.089 Uiso 1 1 calc R . . H86B H 0.2753 -0.1169 0.4559 0.089 Uiso 1 1 calc R . . C87 C 0.0975(7) 0.2324(7) 0.6679(3) 0.071(3) Uani 1 1 d . . . H87A H 0.0581 0.2766 0.6795 0.085 Uiso 1 1 calc R . . H87B H 0.1549 0.2387 0.6894 0.085 Uiso 1 1 calc R . . C88 C 0.0386(7) 0.1351(8) 0.6649(4) 0.079(3) Uani 1 1 d . . . H88A H 0.0153 0.1256 0.6944 0.095 Uiso 1 1 calc R . . H88B H -0.0170 0.1264 0.6421 0.095 Uiso 1 1 calc R . . Zn1 Zn 0.10000(6) 0.38315(6) 0.22189(3) 0.0411(3) Uani 1 1 d . . . Zn2 Zn 0.23601(6) 0.49965(6) 0.22355(3) 0.0413(3) Uani 1 1 d . . . K1 K 0.39054(12) 0.11137(12) 0.08961(6) 0.0475(5) Uani 1 1 d . . . K2 K 0.20270(12) 0.09501(12) 0.57367(6) 0.0528(5) Uani 1 1 d . . . N1 N 0.0668(4) 0.2565(4) 0.2420(2) 0.0464(17) Uani 1 1 d . . . N2 N -0.0407(4) 0.3445(4) 0.1980(2) 0.0421(16) Uani 1 1 d . . . N3 N 0.3181(4) 0.5738(4) 0.1815(2) 0.0432(17) Uani 1 1 d . . . N4 N 0.3435(4) 0.5737(4) 0.2684(2) 0.0418(16) Uani 1 1 d . . . N5 N 0.2238(5) -0.0168(5) 0.0348(3) 0.059(2) Uani 1 1 d . . . N6 N 0.5582(5) 0.2375(5) 0.1422(3) 0.063(2) Uani 1 1 d . . . N7 N 0.2720(5) -0.0664(5) 0.5227(3) 0.065(2) Uani 1 1 d . . . N8 N 0.1270(5) 0.2517(5) 0.6230(3) 0.067(2) Uani 1 1 d . . . O1 O 0.3602(5) 0.2776(4) 0.1316(2) 0.0708(18) Uani 1 1 d . . . O2 O 0.1987(4) 0.1437(4) 0.0971(2) 0.0689(18) Uani 1 1 d . . . O3 O 0.3724(4) 0.0929(4) -0.0073(2) 0.0625(16) Uani 1 1 d . . . O4 O 0.5511(4) 0.1868(4) 0.0413(2) 0.0622(17) Uani 1 1 d . . . O5 O 0.5011(4) 0.0522(4) 0.1625(2) 0.0653(17) Uani 1 1 d . . . O6 O 0.3686(4) -0.0747(3) 0.09994(19) 0.0546(15) Uani 1 1 d . . . O7 O 0.1035(5) 0.0722(5) 0.6521(2) 0.0780(19) Uani 1 1 d . . . O8 O 0.1443(4) -0.0817(4) 0.5984(2) 0.0655(17) Uani 1 1 d . . . O9 O 0.4011(4) 0.0827(4) 0.5842(2) 0.0670(17) Uani 1 1 d . . . O10 O 0.3350(4) 0.2438(4) 0.6168(2) 0.0689(17) Uani 1 1 d . . . O11 O 0.0623(4) 0.1804(4) 0.5246(2) 0.0627(17) Uani 1 1 d . . . O12 O 0.1570(4) 0.0479(5) 0.4773(2) 0.0677(17) Uani 1 1 d . . . Si1 Si -0.04766(15) 0.24100(15) 0.21431(8) 0.0450(6) Uani 1 1 d . . . Si2 Si 0.40098(15) 0.62127(15) 0.22626(8) 0.0431(6) 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 0.040(5) 0.051(6) 0.049(6) 0.019(5) 0.004(4) -0.005(4) C2 0.052(5) 0.069(7) 0.051(7) 0.016(6) 0.008(5) -0.009(5) C3 0.067(6) 0.070(7) 0.042(6) -0.003(5) -0.002(5) -0.015(5) C4 0.114(9) 0.072(8) 0.109(10) -0.004(7) 0.035(8) -0.015(7) C5 0.085(7) 0.074(7) 0.086(8) 0.007(6) 0.024(6) -0.010(6) C6 0.082(7) 0.086(8) 0.052(7) 0.027(6) -0.005(6) 0.003(7) C7 0.063(7) 0.147(13) 0.070(9) 0.062(9) -0.008(6) 0.000(7) C8 0.057(6) 0.104(9) 0.125(11) 0.066(9) 0.005(7) 0.025(6) C9 0.054(5) 0.062(6) 0.067(7) 0.030(6) 0.015(5) 0.028(5) C10 0.075(7) 0.083(8) 0.064(8) 0.021(6) 0.009(5) 0.048(6) C11 0.108(10) 0.192(15) 0.129(12) 0.035(11) 0.041(8) 0.086(10) C12 0.146(10) 0.041(6) 0.112(10) -0.005(6) 0.004(8) 0.014(7) C13 0.064(6) 0.063(6) 0.078(7) 0.027(6) -0.006(5) 0.011(5) C14 0.093(7) 0.033(5) 0.079(7) 0.016(5) -0.003(6) -0.001(5) C15 0.029(4) 0.027(4) 0.064(6) -0.001(4) -0.010(4) -0.014(4) C16 0.026(4) 0.026(4) 0.063(6) 0.000(4) 0.000(4) 0.001(4) C17 0.064(6) 0.043(5) 0.052(6) -0.006(4) 0.004(5) 0.014(5) C18 0.054(6) 0.080(7) 0.067(7) -0.018(6) 0.011(5) 0.003(5) C19 0.049(6) 0.117(9) 0.074(8) -0.017(7) 0.022(5) 0.002(6) C20 0.039(5) 0.040(5) 0.090(8) 0.021(5) 0.010(5) 0.001(4) C21 0.057(6) 0.055(6) 0.069(8) 0.024(5) -0.009(5) 0.014(5) C22 0.053(5) 0.049(5) 0.054(6) 0.007(5) -0.008(5) 0.010(5) C23 0.038(4) 0.029(4) 0.042(5) 0.006(4) -0.001(4) 0.004(4) C24 0.047(5) 0.048(5) 0.041(5) 0.010(4) 0.004(4) -0.001(4) C25 0.059(6) 0.062(6) 0.058(6) 0.003(5) -0.006(5) 0.012(5) C26 0.070(7) 0.083(8) 0.114(10) 0.008(7) 0.034(6) 0.006(6) C27 0.038(5) 0.034(5) 0.035(5) 0.006(4) -0.012(4) -0.005(4) C28 0.047(5) 0.031(5) 0.045(6) 0.002(4) -0.002(4) 0.001(4) C29 0.039(5) 0.051(6) 0.072(7) 0.021(5) 0.002(4) 0.006(4) C30 0.078(7) 0.058(7) 0.104(9) 0.019(6) 0.019(6) 0.014(5) C31 0.070(7) 0.055(6) 0.122(10) 0.025(6) 0.010(6) 0.007(5) C32 0.055(5) 0.052(6) 0.058(7) 0.021(5) -0.009(5) -0.002(4) C33 0.090(7) 0.056(6) 0.044(7) 0.016(5) -0.015(6) 0.000(6) C34 0.084(7) 0.057(6) 0.050(6) 0.023(5) 0.004(5) 0.017(5) C35 0.044(5) 0.047(5) 0.044(6) 0.019(4) 0.000(4) 0.003(4) C36 0.090(7) 0.067(7) 0.044(6) 0.004(5) 0.028(5) 0.030(6) C37 0.168(12) 0.168(13) 0.041(7) 0.015(8) 0.014(7) 0.092(11) C38 0.064(7) 0.127(10) 0.116(10) 0.048(8) 0.005(6) 0.022(7) C39 0.071(6) 0.042(5) 0.065(7) 0.016(5) 0.003(5) 0.003(5) C40 0.031(4) 0.066(6) 0.076(7) 0.015(5) 0.002(4) 0.003(4) C41 0.039(5) 0.044(5) 0.049(6) 0.001(5) 0.003(4) -0.004(4) C42 0.056(6) 0.068(7) 0.055(7) 0.009(5) 0.015(5) 0.012(5) C43 0.084(7) 0.095(8) 0.074(8) 0.051(7) 0.024(6) 0.035(7) C44 0.093(8) 0.085(8) 0.081(8) 0.016(7) -0.001(6) 0.023(7) C45 0.082(7) 0.097(9) 0.150(12) 0.062(8) 0.017(7) 0.033(7) C46 0.079(7) 0.119(10) 0.039(7) 0.023(7) 0.004(5) 0.023(7) C47 0.090(8) 0.148(12) 0.045(8) -0.011(8) 0.002(7) -0.023(8) C48 0.069(7) 0.106(9) 0.035(7) -0.031(6) 0.006(5) -0.018(6) C49 0.043(5) 0.062(6) 0.038(6) -0.015(5) -0.003(4) -0.009(4) C50 0.045(5) 0.060(6) 0.073(7) -0.012(5) 0.010(5) 0.009(5) C51 0.138(11) 0.046(7) 0.173(14) -0.008(8) -0.036(10) 0.021(7) C52 0.059(7) 0.108(9) 0.115(10) 0.013(8) 0.014(6) 0.018(6) C53 0.076(8) 0.105(9) 0.115(11) -0.043(8) 0.007(7) 0.034(7) C54 0.069(7) 0.070(8) 0.168(13) -0.007(8) 0.001(8) 0.035(6) C55 0.051(6) 0.092(9) 0.108(9) 0.005(7) 0.009(6) 0.024(6) C56 0.053(6) 0.082(8) 0.103(9) -0.002(7) 0.008(6) -0.003(6) C57 0.076(7) 0.060(6) 0.063(7) 0.002(5) -0.004(6) 0.000(5) C58 0.080(7) 0.055(6) 0.052(6) -0.005(5) 0.005(5) 0.009(5) C59 0.075(7) 0.101(9) 0.059(7) 0.023(7) 0.021(6) 0.019(7) C60 0.062(6) 0.104(9) 0.089(9) 0.036(8) 0.027(6) 0.017(7) C61 0.046(5) 0.056(6) 0.096(9) 0.015(6) 0.017(5) -0.004(5) C62 0.073(7) 0.038(6) 0.089(9) -0.011(5) -0.012(6) 0.001(5) C63 0.072(7) 0.075(8) 0.105(9) 0.005(7) -0.044(6) -0.005(6) C64 0.079(7) 0.067(7) 0.094(9) 0.028(6) -0.040(6) 0.001(6) C65 0.077(7) 0.053(6) 0.064(7) 0.014(5) -0.014(5) 0.014(5) C66 0.087(7) 0.045(6) 0.063(7) 0.012(5) 0.006(5) 0.006(5) C67 0.093(7) 0.046(6) 0.068(7) 0.009(5) 0.003(6) -0.010(6) C68 0.069(6) 0.054(6) 0.084(8) -0.006(6) -0.011(6) -0.009(5) C69 0.065(6) 0.044(6) 0.075(7) -0.012(5) -0.009(5) -0.010(5) C70 0.094(8) 0.066(7) 0.071(8) -0.002(6) 0.014(7) 0.017(6) C71 0.114(9) 0.102(9) 0.043(7) 0.021(7) 0.004(6) 0.011(8) C72 0.137(10) 0.059(7) 0.056(8) 0.018(6) 0.012(7) 0.010(7) C73 0.093(8) 0.047(6) 0.122(11) 0.023(7) 0.031(7) 0.002(6) C74 0.087(7) 0.059(7) 0.078(8) -0.013(6) 0.034(6) 0.008(6) C75 0.069(7) 0.077(8) 0.109(9) 0.009(7) 0.026(6) 0.030(6) C76 0.054(6) 0.085(8) 0.092(9) 0.001(7) 0.015(6) 0.017(6) C77 0.046(6) 0.097(9) 0.115(10) -0.026(8) 0.005(6) 0.001(6) C78 0.049(6) 0.089(8) 0.116(10) -0.032(7) -0.006(6) -0.030(6) C79 0.052(6) 0.083(8) 0.102(9) -0.032(7) 0.008(6) -0.014(6) C80 0.080(8) 0.057(7) 0.123(10) -0.012(7) 0.033(7) -0.005(6) C81 0.096(8) 0.075(7) 0.084(9) -0.005(6) 0.023(7) 0.029(6) C82 0.085(8) 0.097(10) 0.090(10) 0.023(8) 0.004(7) 0.031(7) C83 0.081(7) 0.087(8) 0.043(7) 0.014(6) 0.006(5) 0.010(6) C84 0.070(7) 0.130(11) 0.043(7) 0.018(7) -0.003(5) -0.007(7) C85 0.077(7) 0.082(8) 0.057(7) -0.016(6) -0.007(6) 0.000(6) C86 0.088(8) 0.074(7) 0.053(7) -0.016(6) 0.016(6) 0.004(6) C87 0.073(7) 0.075(7) 0.063(7) -0.002(6) 0.012(5) 0.016(6) C88 0.066(6) 0.106(9) 0.064(7) 0.002(6) 0.020(5) 0.007(7) Zn1 0.0391(5) 0.0394(6) 0.0425(6) 0.0016(5) 0.0033(4) 0.0030(4) Zn2 0.0404(5) 0.0372(6) 0.0448(6) 0.0050(5) 0.0031(4) 0.0028(4) K1 0.0472(10) 0.0418(11) 0.0526(12) 0.0061(9) 0.0042(9) 0.0055(9) K2 0.0496(11) 0.0512(12) 0.0532(13) -0.0021(10) 0.0007(9) 0.0042(9) N1 0.048(4) 0.033(4) 0.057(5) 0.010(3) 0.002(3) 0.001(3) N2 0.029(3) 0.043(4) 0.050(4) -0.004(3) -0.005(3) 0.005(3) N3 0.027(3) 0.048(4) 0.051(5) 0.006(4) 0.002(3) -0.004(3) N4 0.048(4) 0.048(4) 0.026(4) 0.001(3) 0.010(3) -0.006(3) N5 0.063(5) 0.059(5) 0.055(5) 0.008(4) 0.010(4) 0.012(4) N6 0.067(5) 0.045(5) 0.068(6) 0.003(4) -0.014(4) -0.004(4) N7 0.052(5) 0.044(5) 0.097(7) 0.004(4) 0.007(4) 0.011(4) N8 0.057(5) 0.061(5) 0.080(6) 0.000(5) 0.012(5) 0.010(4) O1 0.065(4) 0.056(4) 0.084(5) -0.017(4) 0.001(4) 0.012(3) O2 0.048(4) 0.056(4) 0.098(5) -0.006(4) 0.002(4) 0.011(3) O3 0.064(4) 0.078(5) 0.042(4) -0.002(3) 0.002(3) 0.010(4) O4 0.045(3) 0.068(4) 0.073(5) 0.016(4) 0.008(3) 0.003(3) O5 0.069(4) 0.051(4) 0.077(5) 0.018(3) -0.012(3) 0.011(3) O6 0.061(4) 0.042(3) 0.058(4) 0.015(3) -0.008(3) -0.002(3) O7 0.082(5) 0.077(5) 0.078(5) 0.016(4) 0.038(4) 0.005(4) O8 0.088(4) 0.057(4) 0.055(5) 0.014(3) 0.018(3) 0.009(4) O9 0.042(3) 0.076(5) 0.074(5) -0.012(4) 0.003(3) 0.002(3) O10 0.048(4) 0.079(5) 0.067(5) -0.020(4) 0.001(3) -0.001(3) O11 0.063(4) 0.055(4) 0.071(5) 0.014(4) 0.011(3) 0.010(3) O12 0.057(4) 0.081(5) 0.057(4) -0.005(4) -0.006(3) 0.006(4) Si1 0.0472(14) 0.0369(13) 0.0481(16) 0.0036(12) 0.0007(11) 0.0024(11) Si2 0.0390(12) 0.0404(14) 0.0483(16) 0.0075(12) -0.0035(11) 0.0046(11) _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 C1 N1 1.377(9) . ? C1 C2 1.451(12) . ? C1 C9 1.453(11) . ? C2 C6 1.401(12) . ? C2 C3 1.515(12) . ? C3 C5 1.516(12) . ? C3 C4 1.531(12) . ? C3 H3 0.9800 . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 C7 1.338(15) . ? C6 H6 0.9300 . ? C7 C8 1.351(16) . ? C7 H7 0.9300 . ? C8 C9 1.416(13) . ? C8 H8 0.9300 . ? C9 C10 1.508(12) . ? C10 C11 1.522(13) . ? C10 C12 1.547(13) . ? C10 H10 0.9800 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 Si1 1.898(9) . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 Si1 1.895(9) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C23 1.421(10) . ? C15 N2 1.425(9) . ? C15 C16 1.432(11) . ? C16 C20 1.388(10) . ? C16 C17 1.527(11) . ? C17 C19 1.514(11) . ? C17 C18 1.546(11) . ? C17 H17 0.9800 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C21 1.401(12) . ? C20 H20 0.9300 . ? C21 C22 1.365(12) . ? C21 H21 0.9300 . ? C22 C23 1.375(10) . ? C22 H22 0.9300 . ? C23 C24 1.546(11) . ? C24 C25 1.508(11) . ? C24 C26 1.515(11) . ? C24 H24 0.9800 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C35 1.401(11) . ? C27 N3 1.404(9) . ? C27 C28 1.424(10) . ? C28 C32 1.405(11) . ? C28 C29 1.504(11) . ? C29 C31 1.517(11) . ? C29 C30 1.562(11) . ? C29 H29 0.9800 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 C33 1.350(12) . ? C32 H32 0.9300 . ? C33 C34 1.385(12) . ? C33 H33 0.9300 . ? C34 C35 1.355(10) . ? C34 H34 0.9300 . ? C35 C36 1.504(11) . ? C36 C37 1.510(13) . ? C36 C38 1.561(13) . ? C36 H36 0.9800 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 Si2 1.922(8) . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C40 Si2 1.897(7) . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 N4 1.364(9) . ? C41 C42 1.442(11) . ? C41 C49 1.444(11) . ? C42 C46 1.384(12) . ? C42 C43 1.521(13) . ? C43 C44 1.499(13) . ? C43 C45 1.542(12) . ? C43 H43 0.9800 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 H45A 0.9600 . ? C45 H45B 0.9600 . ? C45 H45C 0.9600 . ? C46 C47 1.414(15) . ? C46 H46 0.9300 . ? C47 C48 1.411(15) . ? C47 H47 0.9300 . ? C48 C49 1.379(12) . ? C48 H48 0.9300 . ? C49 C50 1.530(11) . ? C50 C52 1.483(11) . ? C50 C51 1.490(13) . ? C50 H50 0.9800 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C54 1.416(14) . ? C53 O1 1.431(11) . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C54 O2 1.415(11) . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C55 O2 1.400(11) . ? C55 C56 1.550(13) . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C56 N5 1.466(11) . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? C57 N5 1.446(10) . ? C57 C58 1.508(12) . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C58 O3 1.406(10) . ? C58 H58A 0.9700 . ? C58 H58B 0.9700 . ? C59 O3 1.417(10) . ? C59 C60 1.529(14) . ? C59 H59A 0.9700 . ? C59 H59B 0.9700 . ? C60 O4 1.398(10) . ? C60 H60A 0.9700 . ? C60 H60B 0.9700 . ? C61 O4 1.443(10) . ? C61 C62 1.486(12) . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? C62 N6 1.477(12) . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C63 C64 1.491(13) . ? C63 N6 1.493(11) . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C64 O5 1.425(10) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C65 O5 1.442(9) . ? C65 C66 1.491(11) . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C66 O6 1.429(9) . ? C66 H66A 0.9700 . ? C66 H66B 0.9700 . ? C67 O6 1.415(10) . ? C67 C68 1.522(12) . ? C67 H67A 0.9700 . ? C67 H67B 0.9700 . ? C68 N5 1.504(11) . ? C68 H68A 0.9700 . ? C68 H68B 0.9700 . ? C69 N6 1.463(10) . ? C69 C70 1.513(12) . ? C69 H69A 0.9700 . ? C69 H69B 0.9700 . ? C70 O1 1.387(11) . ? C70 H70A 0.9700 . ? C70 H70B 0.9700 . ? C71 O7 1.380(11) . ? C71 C72 1.487(13) . ? C71 H71A 0.9700 . ? C71 H71B 0.9700 . ? C72 O8 1.424(11) . ? C72 H72A 0.9700 . ? C72 H72B 0.9700 . ? C73 O8 1.402(11) . ? C73 C74 1.497(13) . ? C73 H73A 0.9700 . ? C73 H73B 0.9700 . ? C74 N7 1.468(11) . ? C74 H74A 0.9700 . ? C74 H74B 0.9700 . ? C75 N7 1.480(11) . ? C75 C76 1.518(13) . ? C75 H75A 0.9700 . ? C75 H75B 0.9700 . ? C76 O9 1.440(11) . ? C76 H76A 0.9700 . ? C76 H76B 0.9700 . ? C77 O9 1.435(11) . ? C77 C78 1.500(14) . ? C77 H77A 0.9700 . ? C77 H77B 0.9700 . ? C78 O10 1.433(11) . ? C78 H78A 0.9700 . ? C78 H78B 0.9700 . ? C79 O10 1.438(11) . ? C79 C80 1.498(13) . ? C79 H79A 0.9700 . ? C79 H79B 0.9700 . ? C80 N8 1.499(11) . ? C80 H80A 0.9700 . ? C80 H80B 0.9700 . ? C81 N8 1.474(11) . ? C81 C82 1.495(13) . ? C81 H81A 0.9700 . ? C81 H81B 0.9700 . ? C82 O11 1.434(12) . ? C82 H82A 0.9700 . ? C82 H82B 0.9700 . ? C83 O11 1.432(10) . ? C83 C84 1.436(13) . ? C83 H83A 0.9700 . ? C83 H83B 0.9700 . ? C84 O12 1.438(10) . ? C84 H84A 0.9700 . ? C84 H84B 0.9700 . ? C85 O12 1.407(11) . ? C85 C86 1.471(12) . ? C85 H85A 0.9700 . ? C85 H85B 0.9700 . ? C86 N7 1.493(11) . ? C86 H86A 0.9700 . ? C86 H86B 0.9700 . ? C87 N8 1.468(11) . ? C87 C88 1.549(13) . ? C87 H87A 0.9700 . ? C87 H87B 0.9700 . ? C88 O7 1.442(11) . ? C88 H88A 0.9700 . ? C88 H88B 0.9700 . ? Zn1 N2 2.008(5) . ? Zn1 N1 2.057(6) . ? Zn1 Zn2 2.3681(12) . ? Zn1 Si1 2.703(2) . ? Zn2 N4 2.012(6) . ? Zn2 N3 2.065(6) . ? Zn2 Si2 2.699(2) . ? K1 O1 2.746(6) . ? K1 O2 2.816(6) . ? K1 O6 2.819(5) . ? K1 O3 2.822(6) . ? K1 O5 2.866(5) . ? K1 O4 2.907(6) . ? K1 N6 2.967(7) . ? K1 N5 2.999(7) . ? K2 O10 2.767(6) . ? K2 O9 2.804(6) . ? K2 O7 2.814(6) . ? K2 O12 2.838(6) . ? K2 O8 2.854(6) . ? K2 O11 2.900(6) . ? K2 N8 2.977(8) . ? K2 N7 3.010(7) . ? N1 Si1 1.708(6) . ? N2 Si1 1.675(6) . ? N3 Si2 1.693(6) . ? N4 Si2 1.703(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 120.5(8) . . ? N1 C1 C9 120.8(8) . . ? C2 C1 C9 118.7(7) . . ? C6 C2 C1 118.2(9) . . ? C6 C2 C3 121.3(9) . . ? C1 C2 C3 120.4(7) . . ? C2 C3 C5 112.6(8) . . ? C2 C3 C4 112.2(8) . . ? C5 C3 C4 109.9(8) . . ? C2 C3 H3 107.3 . . ? C5 C3 H3 107.3 . . ? C4 C3 H3 107.3 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 C2 123.3(11) . . ? C7 C6 H6 118.3 . . ? C2 C6 H6 118.3 . . ? C6 C7 C8 119.1(10) . . ? C6 C7 H7 120.5 . . ? C8 C7 H7 120.5 . . ? C7 C8 C9 125.0(11) . . ? C7 C8 H8 117.5 . . ? C9 C8 H8 117.5 . . ? C8 C9 C1 115.6(10) . . ? C8 C9 C10 123.7(9) . . ? C1 C9 C10 120.7(7) . . ? C9 C10 C11 113.3(9) . . ? C9 C10 C12 109.9(8) . . ? C11 C10 C12 111.3(9) . . ? C9 C10 H10 107.3 . . ? C11 C10 H10 107.3 . . ? C12 C10 H10 107.3 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? Si1 C13 H13A 109.5 . . ? Si1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? Si1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? Si1 C14 H14A 109.5 . . ? Si1 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? Si1 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C23 C15 N2 123.0(7) . . ? C23 C15 C16 117.7(7) . . ? N2 C15 C16 119.2(7) . . ? C20 C16 C15 119.3(8) . . ? C20 C16 C17 121.1(8) . . ? C15 C16 C17 119.6(6) . . ? C19 C17 C16 115.2(7) . . ? C19 C17 C18 110.0(7) . . ? C16 C17 C18 111.3(7) . . ? C19 C17 H17 106.6 . . ? C16 C17 H17 106.6 . . ? C18 C17 H17 106.6 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C16 C20 C21 120.7(8) . . ? C16 C20 H20 119.7 . . ? C21 C20 H20 119.7 . . ? C22 C21 C20 120.6(8) . . ? C22 C21 H21 119.7 . . ? C20 C21 H21 119.7 . . ? C21 C22 C23 120.3(8) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? C22 C23 C15 121.5(8) . . ? C22 C23 C24 119.8(7) . . ? C15 C23 C24 118.7(6) . . ? C25 C24 C26 110.4(8) . . ? C25 C24 C23 112.7(6) . . ? C26 C24 C23 110.9(7) . . ? C25 C24 H24 107.6 . . ? C26 C24 H24 107.6 . . ? C23 C24 H24 107.6 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C35 C27 N3 122.9(7) . . ? C35 C27 C28 117.5(7) . . ? N3 C27 C28 119.5(7) . . ? C32 C28 C27 118.1(8) . . ? C32 C28 C29 119.4(7) . . ? C27 C28 C29 122.5(7) . . ? C28 C29 C31 113.4(8) . . ? C28 C29 C30 112.4(7) . . ? C31 C29 C30 107.8(7) . . ? C28 C29 H29 107.6 . . ? C31 C29 H29 107.6 . . ? C30 C29 H29 107.6 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C33 C32 C28 122.9(8) . . ? C33 C32 H32 118.5 . . ? C28 C32 H32 118.5 . . ? C32 C33 C34 118.2(8) . . ? C32 C33 H33 120.9 . . ? C34 C33 H33 120.9 . . ? C35 C34 C33 121.7(9) . . ? C35 C34 H34 119.2 . . ? C33 C34 H34 119.2 . . ? C34 C35 C27 121.4(7) . . ? C34 C35 C36 118.4(8) . . ? C27 C35 C36 120.2(7) . . ? C35 C36 C37 115.9(9) . . ? C35 C36 C38 110.7(7) . . ? C37 C36 C38 109.6(9) . . ? C35 C36 H36 106.7 . . ? C37 C36 H36 106.7 . . ? C38 C36 H36 106.7 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? Si2 C39 H39A 109.5 . . ? Si2 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? Si2 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? Si2 C40 H40A 109.5 . . ? Si2 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? Si2 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? N4 C41 C42 122.0(8) . . ? N4 C41 C49 120.9(7) . . ? C42 C41 C49 117.0(8) . . ? C46 C42 C41 121.1(9) . . ? C46 C42 C43 119.6(9) . . ? C41 C42 C43 119.2(8) . . ? C44 C43 C42 112.6(8) . . ? C44 C43 C45 109.1(8) . . ? C42 C43 C45 113.2(9) . . ? C44 C43 H43 107.2 . . ? C42 C43 H43 107.2 . . ? C45 C43 H43 107.2 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C43 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C42 C46 C47 121.3(10) . . ? C42 C46 H46 119.4 . . ? C47 C46 H46 119.4 . . ? C48 C47 C46 118.0(10) . . ? C48 C47 H47 121.0 . . ? C46 C47 H47 121.0 . . ? C49 C48 C47 122.4(10) . . ? C49 C48 H48 118.8 . . ? C47 C48 H48 118.8 . . ? C48 C49 C41 120.3(9) . . ? C48 C49 C50 121.0(9) . . ? C41 C49 C50 118.6(7) . . ? C52 C50 C51 111.2(9) . . ? C52 C50 C49 108.4(8) . . ? C51 C50 C49 112.5(8) . . ? C52 C50 H50 108.2 . . ? C51 C50 H50 108.2 . . ? C49 C50 H50 108.2 . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C50 C52 H52A 109.5 . . ? C50 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C50 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C54 C53 O1 110.4(9) . . ? C54 C53 H53A 109.6 . . ? O1 C53 H53A 109.6 . . ? C54 C53 H53B 109.6 . . ? O1 C53 H53B 109.6 . . ? H53A C53 H53B 108.1 . . ? O2 C54 C53 114.1(9) . . ? O2 C54 H54A 108.7 . . ? C53 C54 H54A 108.7 . . ? O2 C54 H54B 108.7 . . ? C53 C54 H54B 108.7 . . ? H54A C54 H54B 107.6 . . ? O2 C55 C56 108.3(7) . . ? O2 C55 H55A 110.0 . . ? C56 C55 H55A 110.0 . . ? O2 C55 H55B 110.0 . . ? C56 C55 H55B 110.0 . . ? H55A C55 H55B 108.4 . . ? N5 C56 C55 111.6(8) . . ? N5 C56 H56A 109.3 . . ? C55 C56 H56A 109.3 . . ? N5 C56 H56B 109.3 . . ? C55 C56 H56B 109.3 . . ? H56A C56 H56B 108.0 . . ? N5 C57 C58 116.3(8) . . ? N5 C57 H57A 108.2 . . ? C58 C57 H57A 108.2 . . ? N5 C57 H57B 108.2 . . ? C58 C57 H57B 108.2 . . ? H57A C57 H57B 107.4 . . ? O3 C58 C57 108.9(8) . . ? O3 C58 H58A 109.9 . . ? C57 C58 H58A 109.9 . . ? O3 C58 H58B 109.9 . . ? C57 C58 H58B 109.9 . . ? H58A C58 H58B 108.3 . . ? O3 C59 C60 107.6(8) . . ? O3 C59 H59A 110.2 . . ? C60 C59 H59A 110.2 . . ? O3 C59 H59B 110.2 . . ? C60 C59 H59B 110.2 . . ? H59A C59 H59B 108.5 . . ? O4 C60 C59 110.4(8) . . ? O4 C60 H60A 109.6 . . ? C59 C60 H60A 109.6 . . ? O4 C60 H60B 109.6 . . ? C59 C60 H60B 109.6 . . ? H60A C60 H60B 108.1 . . ? O4 C61 C62 110.1(7) . . ? O4 C61 H61A 109.6 . . ? C62 C61 H61A 109.6 . . ? O4 C61 H61B 109.6 . . ? C62 C61 H61B 109.6 . . ? H61A C61 H61B 108.2 . . ? N6 C62 C61 113.7(7) . . ? N6 C62 H62A 108.8 . . ? C61 C62 H62A 108.8 . . ? N6 C62 H62B 108.8 . . ? C61 C62 H62B 108.8 . . ? H62A C62 H62B 107.7 . . ? C64 C63 N6 112.9(9) . . ? C64 C63 H63A 109.0 . . ? N6 C63 H63A 109.0 . . ? C64 C63 H63B 109.0 . . ? N6 C63 H63B 109.0 . . ? H63A C63 H63B 107.8 . . ? O5 C64 C63 109.4(7) . . ? O5 C64 H64A 109.8 . . ? C63 C64 H64A 109.8 . . ? O5 C64 H64B 109.8 . . ? C63 C64 H64B 109.8 . . ? H64A C64 H64B 108.2 . . ? O5 C65 C66 109.2(7) . . ? O5 C65 H65A 109.8 . . ? C66 C65 H65A 109.8 . . ? O5 C65 H65B 109.8 . . ? C66 C65 H65B 109.8 . . ? H65A C65 H65B 108.3 . . ? O6 C66 C65 108.5(7) . . ? O6 C66 H66A 110.0 . . ? C65 C66 H66A 110.0 . . ? O6 C66 H66B 110.0 . . ? C65 C66 H66B 110.0 . . ? H66A C66 H66B 108.4 . . ? O6 C67 C68 109.8(7) . . ? O6 C67 H67A 109.7 . . ? C68 C67 H67A 109.7 . . ? O6 C67 H67B 109.7 . . ? C68 C67 H67B 109.7 . . ? H67A C67 H67B 108.2 . . ? N5 C68 C67 112.7(8) . . ? N5 C68 H68A 109.0 . . ? C67 C68 H68A 109.0 . . ? N5 C68 H68B 109.0 . . ? C67 C68 H68B 109.0 . . ? H68A C68 H68B 107.8 . . ? N6 C69 C70 114.3(8) . . ? N6 C69 H69A 108.7 . . ? C70 C69 H69A 108.7 . . ? N6 C69 H69B 108.7 . . ? C70 C69 H69B 108.7 . . ? H69A C69 H69B 107.6 . . ? O1 C70 C69 110.1(8) . . ? O1 C70 H70A 109.6 . . ? C69 C70 H70A 109.6 . . ? O1 C70 H70B 109.6 . . ? C69 C70 H70B 109.6 . . ? H70A C70 H70B 108.2 . . ? O7 C71 C72 111.3(9) . . ? O7 C71 H71A 109.4 . . ? C72 C71 H71A 109.4 . . ? O7 C71 H71B 109.4 . . ? C72 C71 H71B 109.4 . . ? H71A C71 H71B 108.0 . . ? O8 C72 C71 109.9(8) . . ? O8 C72 H72A 109.7 . . ? C71 C72 H72A 109.7 . . ? O8 C72 H72B 109.7 . . ? C71 C72 H72B 109.7 . . ? H72A C72 H72B 108.2 . . ? O8 C73 C74 112.3(8) . . ? O8 C73 H73A 109.1 . . ? C74 C73 H73A 109.1 . . ? O8 C73 H73B 109.1 . . ? C74 C73 H73B 109.1 . . ? H73A C73 H73B 107.9 . . ? N7 C74 C73 113.3(8) . . ? N7 C74 H74A 108.9 . . ? C73 C74 H74A 108.9 . . ? N7 C74 H74B 108.9 . . ? C73 C74 H74B 108.9 . . ? H74A C74 H74B 107.7 . . ? N7 C75 C76 112.9(7) . . ? N7 C75 H75A 109.0 . . ? C76 C75 H75A 109.0 . . ? N7 C75 H75B 109.0 . . ? C76 C75 H75B 109.0 . . ? H75A C75 H75B 107.8 . . ? O9 C76 C75 108.3(8) . . ? O9 C76 H76A 110.0 . . ? C75 C76 H76A 110.0 . . ? O9 C76 H76B 110.0 . . ? C75 C76 H76B 110.0 . . ? H76A C76 H76B 108.4 . . ? O9 C77 C78 106.5(8) . . ? O9 C77 H77A 110.4 . . ? C78 C77 H77A 110.4 . . ? O9 C77 H77B 110.4 . . ? C78 C77 H77B 110.4 . . ? H77A C77 H77B 108.6 . . ? O10 C78 C77 109.7(9) . . ? O10 C78 H78A 109.7 . . ? C77 C78 H78A 109.7 . . ? O10 C78 H78B 109.7 . . ? C77 C78 H78B 109.7 . . ? H78A C78 H78B 108.2 . . ? O10 C79 C80 107.7(8) . . ? O10 C79 H79A 110.2 . . ? C80 C79 H79A 110.2 . . ? O10 C79 H79B 110.2 . . ? C80 C79 H79B 110.2 . . ? H79A C79 H79B 108.5 . . ? C79 C80 N8 113.3(8) . . ? C79 C80 H80A 108.9 . . ? N8 C80 H80A 108.9 . . ? C79 C80 H80B 108.9 . . ? N8 C80 H80B 108.9 . . ? H80A C80 H80B 107.7 . . ? N8 C81 C82 114.6(8) . . ? N8 C81 H81A 108.6 . . ? C82 C81 H81A 108.6 . . ? N8 C81 H81B 108.6 . . ? C82 C81 H81B 108.6 . . ? H81A C81 H81B 107.6 . . ? O11 C82 C81 109.8(8) . . ? O11 C82 H82A 109.7 . . ? C81 C82 H82A 109.7 . . ? O11 C82 H82B 109.7 . . ? C81 C82 H82B 109.7 . . ? H82A C82 H82B 108.2 . . ? O11 C83 C84 111.2(8) . . ? O11 C83 H83A 109.4 . . ? C84 C83 H83A 109.4 . . ? O11 C83 H83B 109.4 . . ? C84 C83 H83B 109.4 . . ? H83A C83 H83B 108.0 . . ? C83 C84 O12 109.7(8) . . ? C83 C84 H84A 109.7 . . ? O12 C84 H84A 109.7 . . ? C83 C84 H84B 109.7 . . ? O12 C84 H84B 109.7 . . ? H84A C84 H84B 108.2 . . ? O12 C85 C86 111.8(8) . . ? O12 C85 H85A 109.3 . . ? C86 C85 H85A 109.3 . . ? O12 C85 H85B 109.3 . . ? C86 C85 H85B 109.3 . . ? H85A C85 H85B 107.9 . . ? C85 C86 N7 114.5(8) . . ? C85 C86 H86A 108.6 . . ? N7 C86 H86A 108.6 . . ? C85 C86 H86B 108.6 . . ? N7 C86 H86B 108.6 . . ? H86A C86 H86B 107.6 . . ? N8 C87 C88 111.7(8) . . ? N8 C87 H87A 109.3 . . ? C88 C87 H87A 109.3 . . ? N8 C87 H87B 109.3 . . ? C88 C87 H87B 109.3 . . ? H87A C87 H87B 107.9 . . ? O7 C88 C87 107.0(7) . . ? O7 C88 H88A 110.3 . . ? C87 C88 H88A 110.3 . . ? O7 C88 H88B 110.3 . . ? C87 C88 H88B 110.3 . . ? H88A C88 H88B 108.6 . . ? N2 Zn1 N1 77.2(2) . . ? N2 Zn1 Zn2 143.33(18) . . ? N1 Zn1 Zn2 139.32(17) . . ? N2 Zn1 Si1 38.18(17) . . ? N1 Zn1 Si1 39.18(17) . . ? Zn2 Zn1 Si1 174.83(7) . . ? N4 Zn2 N3 77.8(2) . . ? N4 Zn2 Zn1 139.66(17) . . ? N3 Zn2 Zn1 142.35(18) . . ? N4 Zn2 Si2 39.06(17) . . ? N3 Zn2 Si2 38.83(17) . . ? Zn1 Zn2 Si2 174.99(6) . . ? O1 K1 O2 60.67(19) . . ? O1 K1 O6 142.4(2) . . ? O2 K1 O6 100.65(17) . . ? O1 K1 O3 113.91(19) . . ? O2 K1 O3 94.04(18) . . ? O6 K1 O3 98.82(18) . . ? O1 K1 O5 100.90(19) . . ? O2 K1 O5 122.05(19) . . ? O6 K1 O5 59.46(16) . . ? O3 K1 O5 139.33(18) . . ? O1 K1 O4 94.71(19) . . ? O2 K1 O4 134.57(18) . . ? O6 K1 O4 118.44(17) . . ? O3 K1 O4 59.69(18) . . ? O5 K1 O4 98.52(17) . . ? O1 K1 N6 61.4(2) . . ? O2 K1 N6 120.9(2) . . ? O6 K1 N6 118.29(18) . . ? O3 K1 N6 119.2(2) . . ? O5 K1 N6 60.13(18) . . ? O4 K1 N6 60.6(2) . . ? O1 K1 N5 119.4(2) . . ? O2 K1 N5 60.10(19) . . ? O6 K1 N5 61.72(17) . . ? O3 K1 N5 59.70(19) . . ? O5 K1 N5 120.15(19) . . ? O4 K1 N5 118.3(2) . . ? N6 K1 N5 178.7(2) . . ? O10 K2 O9 60.32(19) . . ? O10 K2 O7 94.5(2) . . ? O9 K2 O7 115.0(2) . . ? O10 K2 O12 125.49(19) . . ? O9 K2 O12 102.14(19) . . ? O7 K2 O12 135.79(19) . . ? O10 K2 O8 131.77(19) . . ? O9 K2 O8 93.19(18) . . ? O7 K2 O8 58.8(2) . . ? O12 K2 O8 97.59(19) . . ? O10 K2 O11 102.25(19) . . ? O9 K2 O11 142.72(19) . . ? O7 K2 O11 98.1(2) . . ? O12 K2 O11 59.16(19) . . ? O8 K2 O11 119.58(18) . . ? O10 K2 N8 61.6(2) . . ? O9 K2 N8 120.9(2) . . ? O7 K2 N8 60.2(2) . . ? O12 K2 N8 119.5(2) . . ? O8 K2 N8 118.2(2) . . ? O11 K2 N8 60.9(2) . . ? O10 K2 N7 120.4(2) . . ? O9 K2 N7 61.09(19) . . ? O7 K2 N7 119.1(2) . . ? O12 K2 N7 59.4(2) . . ? O8 K2 N7 60.8(2) . . ? O11 K2 N7 117.8(2) . . ? N8 K2 N7 178.0(2) . . ? C1 N1 Si1 132.4(5) . . ? C1 N1 Zn1 131.9(5) . . ? Si1 N1 Zn1 91.3(3) . . ? C15 N2 Si1 134.0(5) . . ? C15 N2 Zn1 131.9(5) . . ? Si1 N2 Zn1 94.0(3) . . ? C27 N3 Si2 137.7(5) . . ? C27 N3 Zn2 125.6(4) . . ? Si2 N3 Zn2 91.3(3) . . ? C41 N4 Si2 133.9(5) . . ? C41 N4 Zn2 132.8(5) . . ? Si2 N4 Zn2 92.8(3) . . ? C57 N5 C56 111.3(7) . . ? C57 N5 C68 109.0(7) . . ? C56 N5 C68 110.4(7) . . ? C57 N5 K1 110.3(5) . . ? C56 N5 K1 108.5(5) . . ? C68 N5 K1 107.2(5) . . ? C69 N6 C62 109.4(7) . . ? C69 N6 C63 108.5(8) . . ? C62 N6 C63 109.9(7) . . ? C69 N6 K1 108.5(5) . . ? C62 N6 K1 110.2(5) . . ? C63 N6 K1 110.2(5) . . ? C74 N7 C75 110.3(7) . . ? C74 N7 C86 109.7(8) . . ? C75 N7 C86 111.7(8) . . ? C74 N7 K2 107.3(5) . . ? C75 N7 K2 108.2(6) . . ? C86 N7 K2 109.5(5) . . ? C87 N8 C81 110.5(7) . . ? C87 N8 C80 108.7(8) . . ? C81 N8 C80 109.5(8) . . ? C87 N8 K2 111.3(5) . . ? C81 N8 K2 110.3(6) . . ? C80 N8 K2 106.5(5) . . ? C70 O1 C53 110.5(8) . . ? C70 O1 K1 117.9(5) . . ? C53 O1 K1 117.8(6) . . ? C55 O2 C54 111.2(7) . . ? C55 O2 K1 120.0(5) . . ? C54 O2 K1 111.4(5) . . ? C58 O3 C59 109.9(7) . . ? C58 O3 K1 120.6(5) . . ? C59 O3 K1 118.2(5) . . ? C60 O4 C61 112.0(7) . . ? C60 O4 K1 109.5(5) . . ? C61 O4 K1 115.2(5) . . ? C64 O5 C65 112.3(6) . . ? C64 O5 K1 117.7(5) . . ? C65 O5 K1 114.7(5) . . ? C67 O6 C66 109.3(6) . . ? C67 O6 K1 116.6(4) . . ? C66 O6 K1 116.0(5) . . ? C71 O7 C88 112.9(8) . . ? C71 O7 K2 120.0(6) . . ? C88 O7 K2 117.8(5) . . ? C73 O8 C72 113.0(8) . . ? C73 O8 K2 117.1(5) . . ? C72 O8 K2 111.8(5) . . ? C77 O9 C76 109.8(7) . . ? C77 O9 K2 116.2(5) . . ? C76 O9 K2 116.5(5) . . ? C78 O10 C79 110.1(7) . . ? C78 O10 K2 114.5(5) . . ? C79 O10 K2 118.6(5) . . ? C83 O11 C82 112.7(7) . . ? C83 O11 K2 111.4(5) . . ? C82 O11 K2 113.4(5) . . ? C85 O12 C84 114.1(8) . . ? C85 O12 K2 121.6(5) . . ? C84 O12 K2 117.0(6) . . ? N2 Si1 N1 97.2(3) . . ? N2 Si1 C14 110.8(3) . . ? N1 Si1 C14 118.4(4) . . ? N2 Si1 C13 119.0(3) . . ? N1 Si1 C13 112.4(3) . . ? C14 Si1 C13 100.2(4) . . ? N2 Si1 Zn1 47.83(19) . . ? N1 Si1 Zn1 49.6(2) . . ? C14 Si1 Zn1 125.3(3) . . ? C13 Si1 Zn1 134.5(3) . . ? N3 Si2 N4 97.9(3) . . ? N3 Si2 C40 116.6(4) . . ? N4 Si2 C40 112.2(3) . . ? N3 Si2 C39 113.9(3) . . ? N4 Si2 C39 115.6(4) . . ? C40 Si2 C39 101.3(4) . . ? N3 Si2 Zn2 49.9(2) . . ? N4 Si2 Zn2 48.1(2) . . ? C40 Si2 Zn2 126.2(3) . . ? C39 Si2 Zn2 132.4(3) . . ? _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 25.43 _diffrn_measured_fraction_theta_full 0.961 _refine_diff_density_max 0.428 _refine_diff_density_min -0.433 _refine_diff_density_rms 0.111