# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2001 # CCDC Number: 440/223 #=============================================================================== data_global #=============================================================================== _audit_creation_date 26-02-99 # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondance ; ; _publ_contact_author_address # Address of author for correspondance ; ; _publ_contact_author_phone 'xxxxxxxxxx' _publ_contact_author_fax 'xxxxxxxxxx' _publ_contact_author_email xxx@xx.xx.xx _publ_requested_journal 'Acta Crystallographica C' _publ_contact_letter ; Please consider this CIF submission for publication as a new structure paper in Acta Crystallographica Section C. The figures, chemical structure diagram (scheme), Transfert of Copyright Agreement form and structure factors will be sent on receipt of your acknowledgement letter ; _publ_requested_category FM #=============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Dupont Karl' #<--'Last name, first name' ; Research School of Chemistry National Laboratory Ouchnock Islandia ; # 4. TEXT _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G., Spagna, R. &Viterbo, D. (1989). SIR. J. Appl. Cryst. 22, 389-393. OpenMoleN, Interactive Intelligent Structure solution (1997) Nonius B.V., Delft, The Netherlands. KappaCCD Operation Manual (1997), Nonius B.V., Delft, The Nederlands. Otwinowski, Z. & Minor, W. (1997), Methods in Enzymology, 276, 307-326. ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #=============================================================================== # If more than one structure is reported, sections 5-10 should be filled in # per structure. For each data set, replace the ? in the data_? line below # by a unique identifier. data_st280 #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C114 H90 Cl4 N8 Ni2 O4' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C114 H90 Cl4 N8 Ni2 O4' _chemical_formula_weight 1895.27 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1 H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1 Cl ? 0.132 0.159 International_Tables_Vol_IV_Table_2.3.1 N ? 0.004 0.003 International_Tables_Vol_IV_Table_2.3.1 Ni ? 0.285 1.113 International_Tables_Vol_IV_Table_2.3.1 O ? 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1 #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P-1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' -x,-y,-z _cell_length_a 16.1351(7) _cell_length_b 16.3746(6) _cell_length_c 19.6653(7) _cell_angle_alpha 109.763(3) _cell_angle_beta 93.411(3) _cell_angle_gamma 90.830(3) _cell_volume 4877.7(7) _cell_formula_units_Z 2 _cell_measurement_temperature 173 _cell_measurement_reflns_used 37354 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 32.5 _cell_special_details ; Cell parameters refined using Scalepack part of DENZO Z. Otwinowski, W. Minor, 1997 ; _exptl_crystal_description prism _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.29 _exptl_crystal_density_method 'none' _exptl_crystal_F_000 1972 _exptl_absorpt_coefficient_mu 0.554 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 173 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_source xray_tube _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method '\p scans' _diffrn_measurement_details ; 183 frames,120 sec/frame, delta phi = 1.0 deg. Each frame measured 2 times. Detector to crystal distance 29 mm. ; _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 37354 _diffrn_reflns_av_R_equivalents 0.041 _diffrn_reflns_av_sigmaI/netI 0.333 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.5 _diffrn_reflns_theta_max 32.45 _reflns_number_total 15000 _reflns_number_gt 8937 _reflns_threshold_expression >3.0\s(I) _computing_structure_solution Direct_methods_(SIR,_Burla_et_al.,_1989) _computing_structure_refinement LSFM_OpenMoleN_(_1997) _computing_molecular_graphics ? _computing_publication_material CIFGEN_IN_OpenMoleN_(_1997) #=============================================================================== # 8. REFINEMENT DATA _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme '4Fo^2^/(\s^2^(Fo^2^)+0.0025 Fo^4^)+5.0' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_expression ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 8937 _refine_ls_number_parameters 1208 _refine_ls_number_restraints 0 _refine_ls_number_constraints 6 _refine_ls_R_factor_all 0.121 _refine_ls_R_factor_gt 0.073 _refine_ls_wR_factor_all 0.137 _refine_ls_wR_factor_ref 0.107 _refine_ls_goodness_of_fit_all 1.348 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_shift/su_max 0.037 _refine_ls_shift/esd_mean 0.000 _refine_diff_density_max 1.007 _refine_diff_density_min -0.101 #=============================================================================== # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_type_symbol NI1 0.52229(6) 0.36119(5) 0.31555(4) 0.0380(4) 1.000 Uani ? ? Ni NI2 0.43413(6) 0.13567(5) 0.10252(4) 0.0406(4) 1.000 Uani ? ? Ni C1 0.4575(5) 0.3525(4) 0.4399(3) 0.037(3) 1.000 Uani ? ? C C2 0.4752(5) 0.3369(4) 0.5081(3) 0.039(3) 1.000 Uani ? ? C C3 0.5577(5) 0.3191(4) 0.5099(3) 0.039(3) 1.000 Uani ? ? C C4 0.5906(5) 0.3219(4) 0.4431(3) 0.040(3) 1.000 Uani ? ? C C5 0.6665(5) 0.3037(4) 0.4165(3) 0.046(4) 1.000 Uani ? ? C C6 0.6883(5) 0.3112(4) 0.3493(3) 0.038(4) 1.000 Uani ? ? C C7 0.7663(5) 0.2963(4) 0.3215(4) 0.043(4) 1.000 Uani ? ? C C8 0.7661(5) 0.3201(4) 0.2606(3) 0.036(4) 1.000 Uani ? ? C C9 0.6844(5) 0.3503(4) 0.2518(3) 0.033(3) 1.000 Uani ? ? C C10 0.6538(5) 0.3889(4) 0.2019(3) 0.031(3) 1.000 Uani ? ? C C11 0.5702(5) 0.4062(4) 0.1903(3) 0.034(3) 1.000 Uani ? ? C C12 0.5311(5) 0.4407(4) 0.1379(3) 0.039(3) 1.000 Uani ? ? C C13 0.4478(5) 0.4387(4) 0.1443(3) 0.045(4) 1.000 Uani ? ? C C14 0.4331(4) 0.4082(4) 0.2023(3) 0.026(3) 1.000 Uani ? ? C C15 0.3513(5) 0.4021(4) 0.2290(3) 0.041(4) 1.000 Uani ? ? C O1 0.2885(4) 0.4066(4) 0.1909(3) 0.081(4) 1.000 Uani ? ? O C16 0.3430(5) 0.3928(4) 0.3001(3) 0.037(4) 1.000 Uani ? ? C C17 0.2738(5) 0.4030(4) 0.3428(3) 0.036(3) 1.000 Uani ? ? C C18 0.3035(5) 0.3929(4) 0.4079(3) 0.034(3) 1.000 Uani ? ? C C19 0.3876(5) 0.3752(4) 0.4016(3) 0.034(3) 1.000 Uani ? ? C N21 0.5276(4) 0.3441(4) 0.4046(3) 0.035(3) 1.000 Uani ? ? N N22 0.6363(4) 0.3415(3) 0.3062(3) 0.032(3) 1.000 Uani ? ? N N23 0.5066(4) 0.3883(3) 0.2295(2) 0.033(3) 1.000 Uani ? ? N N24 0.4113(4) 0.3767(3) 0.3356(2) 0.031(3) 1.000 Uani ? ? N C25 0.4196(5) 0.3341(4) 0.5636(3) 0.039(3) 1.000 Uani ? ? C C26 0.3529(5) 0.2757(4) 0.5459(3) 0.045(4) 1.000 Uani ? ? C C27 0.3035(6) 0.2671(5) 0.5993(4) 0.057(4) 1.000 Uani ? ? C C28 0.3223(6) 0.3168(5) 0.6711(3) 0.062(4) 1.000 Uani ? ? C C29 0.3890(6) 0.3758(5) 0.6899(3) 0.051(4) 1.000 Uani ? ? C C30 0.4370(5) 0.3849(4) 0.6363(3) 0.046(4) 1.000 Uani ? ? C C31 0.6095(5) 0.3008(4) 0.5686(3) 0.048(4) 1.000 Uani ? ? C C32 0.5804(5) 0.2407(4) 0.5991(3) 0.048(4) 1.000 Uani ? ? C C33 0.6277(6) 0.2271(5) 0.6555(4) 0.065(4) 1.000 Uani ? ? C C34 0.7020(7) 0.2690(6) 0.6801(4) 0.085(5) 1.000 Uani ? ? C C35 0.7315(7) 0.3284(6) 0.6505(5) 0.090(6) 1.000 Uani ? ? C C36 0.6847(6) 0.3444(5) 0.5948(4) 0.067(5) 1.000 Uani ? ? C C37 0.8399(5) 0.2636(5) 0.3546(4) 0.054(4) 1.000 Uani ? ? C C38 0.8951(7) 0.3355(7) 0.4080(5) 0.079(6) 1.000 Uani ? ? C C39 0.8357(5) 0.3103(5) 0.2128(4) 0.049(4) 1.000 Uani ? ? C C40 0.5735(5) 0.4754(4) 0.0865(3) 0.055(4) 1.000 Uani ? ? C C41 0.3817(6) 0.4698(5) 0.1012(4) 0.071(5) 1.000 Uani ? ? C C42 0.3584(7) 0.5607(6) 0.1415(6) 0.101(6) 1.000 Uani ? ? C C43 0.1897(5) 0.4278(4) 0.3278(3) 0.042(4) 1.000 Uani ? ? C C44 0.1411(5) 0.3808(5) 0.2647(4) 0.047(4) 1.000 Uani ? ? C C45 0.0599(6) 0.4025(7) 0.2536(5) 0.064(6) 1.000 Uani ? ? C C46 0.0243(6) 0.4715(7) 0.3038(5) 0.072(6) 1.000 Uani ? ? C C47 0.0702(6) 0.5185(6) 0.3664(5) 0.059(5) 1.000 Uani ? ? C C48 0.1503(5) 0.4966(5) 0.3786(4) 0.047(4) 1.000 Uani ? ? C C49 0.2542(5) 0.4027(4) 0.4707(3) 0.037(3) 1.000 Uani ? ? C C50 0.1776(5) 0.3601(5) 0.4623(3) 0.045(4) 1.000 Uani ? ? C C51 0.1304(5) 0.3705(5) 0.5214(4) 0.054(5) 1.000 Uani ? ? C C52 0.1594(6) 0.4244(5) 0.5890(4) 0.057(5) 1.000 Uani ? ? C C53 0.2343(5) 0.4688(5) 0.5982(4) 0.049(4) 1.000 Uani ? ? C C54 0.2822(5) 0.4581(4) 0.5393(3) 0.042(4) 1.000 Uani ? ? C C55 0.7163(5) 0.4148(4) 0.1602(3) 0.036(3) 1.000 Uani ? ? C C56 0.7662(5) 0.4872(4) 0.1933(3) 0.041(4) 1.000 Uani ? ? C C57 0.8289(5) 0.5116(5) 0.1563(4) 0.048(4) 1.000 Uani ? ? C C58 0.8423(5) 0.4640(4) 0.0860(3) 0.047(4) 1.000 Uani ? ? C C59 0.7906(5) 0.3894(4) 0.0485(3) 0.038(3) 1.000 Uani ? ? C C60 0.7990(5) 0.3394(4) -0.0243(3) 0.040(3) 1.000 Uani ? ? C C61 0.7465(5) 0.2680(4) -0.0612(3) 0.037(3) 1.000 Uani ? ? C C62 0.7514(5) 0.2190(4) -0.1361(3) 0.043(4) 1.000 Uani ? ? C C63 0.6972(5) 0.1512(4) -0.1703(3) 0.042(4) 1.000 Uani ? ? C C64 0.6337(5) 0.1267(4) -0.1332(3) 0.041(4) 1.000 Uani ? ? C C65 0.6272(5) 0.1704(4) -0.0612(3) 0.035(3) 1.000 Uani ? ? C C66 0.6837(5) 0.2423(4) -0.0228(3) 0.033(3) 1.000 Uani ? ? C C67 0.6761(5) 0.2903(4) 0.0502(3) 0.035(3) 1.000 Uani ? ? C C68 0.7271(5) 0.3639(4) 0.0864(3) 0.031(3) 1.000 Uani ? ? C C69 0.3657(5) 0.1100(4) 0.2197(3) 0.039(3) 1.000 Uani ? ? C C70 0.3807(5) 0.0831(4) 0.2827(3) 0.043(4) 1.000 Uani ? ? C C71 0.4628(5) 0.0587(4) 0.2808(3) 0.043(4) 1.000 Uani ? ? C C72 0.4971(5) 0.0713(4) 0.2187(3) 0.044(4) 1.000 Uani ? ? C C73 0.5728(5) 0.0534(4) 0.1909(3) 0.048(4) 1.000 Uani ? ? C C74 0.5937(5) 0.0638(4) 0.1243(3) 0.043(4) 1.000 Uani ? ? C C75 0.6697(5) 0.0401(4) 0.0926(3) 0.040(4) 1.000 Uani ? ? C C76 0.6676(5) 0.0639(4) 0.0315(3) 0.038(4) 1.000 Uani ? ? C C77 0.5888(5) 0.1033(4) 0.0282(3) 0.036(3) 1.000 Uani ? ? C C78 0.5626(5) 0.1486(4) -0.0175(3) 0.034(3) 1.000 Uani ? ? C C79 0.4854(5) 0.1848(4) -0.0189(3) 0.038(3) 1.000 Uani ? ? C C80 0.4527(5) 0.2371(4) -0.0616(3) 0.043(4) 1.000 Uani ? ? C C81 0.3711(5) 0.2505(4) -0.0488(3) 0.042(4) 1.000 Uani ? ? C C82 0.3538(5) 0.2108(4) 0.0037(3) 0.037(4) 1.000 Uani ? ? C C83 0.2728(5) 0.2056(4) 0.0290(4) 0.043(4) 1.000 Uani ? ? C O2 0.2114(5) 0.2178(4) -0.0090(3) 0.100(4) 1.000 Uani ? ? O C84 0.2584(5) 0.1816(4) 0.0920(3) 0.038(4) 1.000 Uani ? ? C C85 0.1849(5) 0.1681(4) 0.1220(4) 0.039(4) 1.000 Uani ? ? C C86 0.2104(5) 0.1390(4) 0.1797(3) 0.044(4) 1.000 Uani ? ? C C87 0.2976(5) 0.1380(4) 0.1830(3) 0.038(4) 1.000 Uani ? ? C N89 0.3261(4) 0.1621(3) 0.1279(3) 0.033(3) 1.000 Uani ? ? N N90 0.4352(4) 0.1046(3) 0.1852(3) 0.042(3) 1.000 Uani ? ? N N91 0.5430(4) 0.1001(3) 0.0848(3) 0.036(3) 1.000 Uani ? ? N N92 0.4216(4) 0.1736(3) 0.0224(3) 0.037(3) 1.000 Uani ? ? N C94 0.3220(5) 0.0783(4) 0.3363(3) 0.039(4) 1.000 Uani ? ? C C95 0.3216(5) 0.0060(4) 0.3597(3) 0.047(4) 1.000 Uani ? ? C C96 0.2669(6) -0.0005(5) 0.4087(4) 0.057(4) 1.000 Uani ? ? C C97 0.2115(6) 0.0640(6) 0.4358(4) 0.061(5) 1.000 Uani ? ? C C98 0.2113(6) 0.1355(5) 0.4138(4) 0.055(5) 1.000 Uani ? ? C C99 0.2667(6) 0.1433(5) 0.3641(4) 0.050(4) 1.000 Uani ? ? C C100 0.5110(5) 0.0218(4) 0.3300(3) 0.043(4) 1.000 Uani ? ? C C101 0.5408(6) -0.0607(5) 0.3033(4) 0.054(4) 1.000 Uani ? ? C C102 0.5825(6) -0.0974(5) 0.3485(4) 0.059(4) 1.000 Uani ? ? C C103 0.5961(6) -0.0522(5) 0.4207(4) 0.065(4) 1.000 Uani ? ? C C104 0.5680(6) 0.0310(5) 0.4484(4) 0.065(5) 1.000 Uani ? ? C C105 0.5260(6) 0.0682(5) 0.4035(4) 0.054(4) 1.000 Uani ? ? C C106 0.7408(5) 0.0008(4) 0.1231(4) 0.050(4) 1.000 Uani ? ? C C107 0.7967(6) 0.0701(6) 0.1794(5) 0.071(6) 1.000 Uani ? ? C C108 0.7345(5) 0.0476(4) -0.0200(4) 0.046(4) 1.000 Uani ? ? C C109 0.4994(6) 0.2714(4) -0.1114(4) 0.058(4) 1.000 Uani ? ? C C110 0.3122(6) 0.2995(5) -0.0810(4) 0.074(5) 1.000 Uani ? ? C C111 0.2785(7) 0.2458(7) -0.1564(5) 0.093(6) 1.000 Uani ? ? C C112 0.0986(5) 0.1752(4) 0.0958(4) 0.046(4) 1.000 Uani ? ? C C113 0.0727(5) 0.2505(5) 0.0855(4) 0.051(4) 1.000 Uani ? ? C C114 -0.0078(6) 0.2583(5) 0.0623(4) 0.064(5) 1.000 Uani ? ? C C115 -0.0642(6) 0.1905(6) 0.0479(5) 0.064(5) 1.000 Uani ? ? C C116 -0.0411(6) 0.1147(6) 0.0579(5) 0.066(6) 1.000 Uani ? ? C C117 0.0386(6) 0.1073(5) 0.0813(4) 0.061(5) 1.000 Uani ? ? C C118 0.1522(5) 0.1059(5) 0.2222(4) 0.050(4) 1.000 Uani ? ? C C119 0.0902(6) 0.1570(5) 0.2603(4) 0.069(5) 1.000 Uani ? ? C C120 0.0371(6) 0.1224(6) 0.2976(5) 0.080(6) 1.000 Uani ? ? C C121 0.0452(6) 0.0373(6) 0.2959(5) 0.084(6) 1.000 Uani ? ? C C122 0.1050(6) -0.0125(5) 0.2591(5) 0.073(5) 1.000 Uani ? ? C C123 0.1578(6) 0.0207(5) 0.2220(4) 0.056(4) 1.000 Uani ? ? C C124 0.142(1) 0.517(1) 0.159(1) 0.27(1) 1.000 Uani ? ? C CL1 0.1002(4) 0.6142(3) 0.1958(2) 0.211(4) 1.000 Uani ? ? Cl CL2 0.1019(4) 0.4674(3) 0.0710(3) 0.235(4) 1.000 Uani ? ? Cl C125 0.2288(8) 0.9712(8) 0.6425(7) 0.14(1) 0.500 Uiso ? ? C CL3 0.1869 0.9172 0.5581 0.321(9) 0.500 Uiso ? ? Cl CL4 0.1825 1.0529 0.6629 0.331(9) 0.500 Uiso ? ? Cl O5 0.231(1) 0.877(1) 0.5371(8) 0.105(5) 0.500 Uiso ? ? O C126 -0.045(1) 0.800(2) 0.198(1) 0.09(1) 0.500 Uani ? ? C CL5 -0.0869(6) 0.8830(7) 0.1799(8) 0.209(9) 0.500 Uani ? ? Cl CL6 -0.0062(7) 0.738(1) 0.1237(5) 0.22(1) 0.500 Uani ? ? Cl O6 -0.056(1) 0.854(2) 0.1110(7) 0.12(2) 0.500 Uani ? ? O O7 -0.0626(8) 0.6849(7) 0.0897(5) 0.081(6) 0.500 Uani ? ? O O8 -0.075(1) 0.746(1) 0.339(1) 0.21(2) 0.500 Uani ? ? O H1 0.7075 0.2850 0.4442 0.0571 1.000 Uiso calc C5 H H2 0.3404 0.2407 0.4968 0.0574 1.000 Uiso calc C26 H H3 0.2571 0.2273 0.5863 0.0717 1.000 Uiso calc C27 H H4 0.2894 0.3103 0.7076 0.0764 1.000 Uiso calc C28 H H5 0.4020 0.4100 0.7392 0.0703 1.000 Uiso calc C29 H H6 0.4823 0.4262 0.6492 0.0603 1.000 Uiso calc C30 H H7 0.5289 0.2097 0.5814 0.0613 1.000 Uiso calc C32 H H8 0.6074 0.1875 0.6771 0.0804 1.000 Uiso calc C33 H H9 0.7341 0.2577 0.7179 0.1054 1.000 Uiso calc C34 H H10 0.7835 0.3582 0.6680 0.1121 1.000 Uiso calc C35 H H11 0.7048 0.3855 0.5748 0.0837 1.000 Uiso calc C36 H H12 0.8724 0.2308 0.3168 0.0680 1.000 Uiso calc C37 H H13 0.8198 0.2273 0.3793 0.0680 1.000 Uiso calc C37 H H14 0.9399 0.3108 0.4268 0.1060 1.000 Uiso calc C38 H H15 0.9162 0.3722 0.3841 0.1060 1.000 Uiso calc C38 H H16 0.8636 0.3686 0.4466 0.1060 1.000 Uiso calc C38 H H17 0.8202 0.3314 0.1746 0.0648 1.000 Uiso calc C39 H H18 0.8832 0.3425 0.2400 0.0648 1.000 Uiso calc C39 H H19 0.8482 0.2507 0.1931 0.0648 1.000 Uiso calc C39 H H20 0.5328 0.4937 0.0583 0.0667 1.000 Uiso calc C40 H H21 0.6095 0.5233 0.1134 0.0667 1.000 Uiso calc C40 H H22 0.6048 0.4310 0.0555 0.0667 1.000 Uiso calc C40 H H23 0.3337 0.4324 0.0920 0.0869 1.000 Uiso calc C41 H H24 0.4026 0.4679 0.0566 0.0869 1.000 Uiso calc C41 H H25 0.3172 0.5781 0.1132 0.1229 1.000 Uiso calc C42 H H26 0.3372 0.5631 0.1861 0.1229 1.000 Uiso calc C42 H H27 0.4061 0.5985 0.1507 0.1229 1.000 Uiso calc C42 H H28 0.1642 0.3334 0.2291 0.0675 1.000 Uiso calc C44 H H29 0.0280 0.3692 0.2107 0.0988 1.000 Uiso calc C45 H H30 -0.0311 0.4863 0.2951 0.1075 1.000 Uiso calc C46 H H31 0.0465 0.5661 0.4013 0.0851 1.000 Uiso calc C47 H H32 0.1804 0.5288 0.4228 0.0634 1.000 Uiso calc C48 H H33 0.1569 0.3234 0.4155 0.0593 1.000 Uiso calc C50 H H34 0.0782 0.3403 0.5150 0.0727 1.000 Uiso calc C51 H H35 0.1276 0.4309 0.6295 0.0750 1.000 Uiso calc C52 H H36 0.2536 0.5070 0.6449 0.0671 1.000 Uiso calc C53 H H37 0.3341 0.4888 0.5460 0.0539 1.000 Uiso calc C54 H H38 0.7585 0.5217 0.2420 0.0547 1.000 Uiso calc C56 H H39 0.8628 0.5622 0.1807 0.0652 1.000 Uiso calc C57 H H40 0.8858 0.4808 0.0624 0.0600 1.000 Uiso calc C58 H H41 0.8419 0.3548 -0.0492 0.0495 1.000 Uiso calc C60 H H42 0.7932 0.2340 -0.1623 0.0557 1.000 Uiso calc C62 H H43 0.7018 0.1196 -0.2202 0.0570 1.000 Uiso calc C63 H H44 0.5958 0.0799 -0.1584 0.0557 1.000 Uiso calc C64 H H45 0.6355 0.2725 0.0759 0.0447 1.000 Uiso calc C67 H H46 0.6140 0.0328 0.2171 0.0592 1.000 Uiso calc C73 H H47 0.2664 0.1930 0.3495 0.0674 1.000 Uiso calc C99 H H48 0.1732 0.1799 0.4326 0.0753 1.000 Uiso calc C98 H H49 0.1736 0.0592 0.4695 0.0823 1.000 Uiso calc C97 H H50 0.2672 -0.0496 0.4241 0.0726 1.000 Uiso calc C96 H H51 0.3596 -0.0387 0.3413 0.0602 1.000 Uiso calc C95 H H52 0.5072 0.1257 0.4230 0.0725 1.000 Uiso calc C105 H H53 0.5777 0.0629 0.4986 0.0902 1.000 Uiso calc C104 H H54 0.6246 -0.0778 0.4517 0.0840 1.000 Uiso calc C103 H H55 0.6018 -0.1547 0.3292 0.0772 1.000 Uiso calc C102 H H56 0.5324 -0.0929 0.2531 0.0743 1.000 Uiso calc C101 H H57 0.7731 -0.0309 0.0846 0.0628 1.000 Uiso calc C106 H H58 0.7186 -0.0374 0.1452 0.0628 1.000 Uiso calc C106 H H59 0.8404 0.0431 0.1973 0.0947 1.000 Uiso calc C107 H H60 0.8194 0.1084 0.1578 0.0947 1.000 Uiso calc C107 H H61 0.7650 0.1020 0.2183 0.0947 1.000 Uiso calc C107 H H62 0.7192 0.0696 -0.0577 0.0591 1.000 Uiso calc C108 H H63 0.7848 0.0759 0.0050 0.0591 1.000 Uiso calc C108 H H64 0.7421 -0.0131 -0.0401 0.0591 1.000 Uiso calc C108 H H65 0.4630 0.3031 -0.1320 0.0701 1.000 Uiso calc C109 H H66 0.5445 0.3084 -0.0845 0.0701 1.000 Uiso calc C109 H H67 0.5200 0.2241 -0.1489 0.0701 1.000 Uiso calc C109 H H68 0.3406 0.3498 -0.0829 0.0881 1.000 Uiso calc C110 H H69 0.2671 0.3164 -0.0509 0.0881 1.000 Uiso calc C110 H H70 0.2415 0.2792 -0.1748 0.1166 1.000 Uiso calc C111 H H71 0.3232 0.2289 -0.1870 0.1166 1.000 Uiso calc C111 H H72 0.2496 0.1955 -0.1550 0.1166 1.000 Uiso calc C111 H H73 0.1114 0.2979 0.0946 0.0687 1.000 Uiso calc C113 H H74 -0.0244 0.3110 0.0562 0.0850 1.000 Uiso calc C114 H H75 -0.1195 0.1958 0.0310 0.0890 1.000 Uiso calc C115 H H76 -0.0804 0.0678 0.0486 0.0904 1.000 Uiso calc C116 H H77 0.0542 0.0547 0.0880 0.0780 1.000 Uiso calc C117 H H78 0.0843 0.2147 0.2607 0.0851 1.000 Uiso calc C119 H H79 -0.0047 0.1569 0.3243 0.1025 1.000 Uiso calc C120 H H80 0.0082 0.0138 0.3209 0.1072 1.000 Uiso calc C121 H H81 0.1104 -0.0703 0.2589 0.0895 1.000 Uiso calc C122 H H82 0.1991 -0.0150 0.1956 0.0707 1.000 Uiso calc C123 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol NI1 0.0368(7) 0.0486(4) 0.0306(3) 0.0049(4) 0.0058(4) 0.0185(3) Ni NI2 0.0388(7) 0.0419(3) 0.0411(3) -0.0005(4) 0.0003(4) 0.0200(3) Ni C1 0.032(5) 0.044(3) 0.037(3) 0.005(3) 0.009(3) 0.014(2) C C2 0.037(6) 0.045(3) 0.035(2) -0.003(3) 0.005(3) 0.017(2) C C3 0.035(5) 0.051(3) 0.033(2) -0.003(3) 0.004(3) 0.020(2) C C4 0.030(5) 0.055(3) 0.039(3) 0.005(3) 0.001(3) 0.023(2) C C5 0.034(6) 0.058(3) 0.048(3) 0.007(3) 0.001(3) 0.030(2) C C6 0.022(5) 0.055(3) 0.045(3) 0.010(3) 0.006(3) 0.023(2) C C7 0.034(6) 0.050(3) 0.047(3) 0.007(3) 0.002(3) 0.018(2) C C8 0.027(5) 0.045(3) 0.038(3) 0.008(3) 0.009(3) 0.011(2) C C9 0.025(5) 0.042(3) 0.033(2) -0.001(3) 0.010(3) 0.011(2) C C10 0.027(5) 0.036(3) 0.031(2) 0.002(3) 0.010(3) 0.007(2) C C11 0.039(5) 0.036(3) 0.028(2) 0.006(3) 0.015(3) 0.008(2) C C12 0.040(6) 0.040(3) 0.036(2) 0.004(3) 0.010(3) 0.017(2) C C13 0.042(6) 0.059(3) 0.038(3) 0.009(3) 0.007(3) 0.025(2) C C14 0.008(5) 0.054(3) 0.039(3) 0.002(3) 0.004(3) 0.018(2) C C15 0.029(5) 0.054(3) 0.044(3) 0.008(3) -0.003(3) 0.020(2) C O1 0.058(5) 0.128(4) 0.071(3) 0.008(3) 0.004(3) 0.062(2) O C16 0.025(5) 0.048(3) 0.043(3) 0.009(3) 0.010(3) 0.017(2) C C17 0.027(5) 0.041(3) 0.041(3) 0.010(3) 0.005(3) 0.013(2) C C18 0.025(5) 0.040(3) 0.039(3) 0.004(3) 0.007(3) 0.012(2) C C19 0.024(5) 0.050(3) 0.034(2) 0.001(3) 0.007(3) 0.017(2) C N21 0.021(4) 0.061(3) 0.034(2) 0.008(3) 0.007(2) 0.020(2) N N22 0.019(4) 0.048(2) 0.037(2) 0.008(3) 0.009(2) 0.016(2) N N23 0.023(4) 0.048(3) 0.033(2) 0.003(3) 0.006(2) 0.015(2) N N24 0.015(4) 0.054(3) 0.036(2) 0.011(3) 0.007(2) 0.019(2) N C25 0.046(6) 0.037(3) 0.034(2) 0.004(3) 0.010(3) 0.015(2) C C26 0.049(6) 0.048(3) 0.038(3) 0.007(3) 0.013(3) 0.017(2) C C27 0.056(7) 0.055(3) 0.060(3) 0.002(4) 0.015(4) 0.027(3) C C28 0.078(7) 0.061(3) 0.050(3) 0.014(4) 0.029(3) 0.031(2) C C29 0.073(6) 0.060(4) 0.031(3) 0.025(4) 0.019(3) 0.014(3) C C30 0.056(6) 0.046(3) 0.037(3) 0.009(4) 0.003(3) 0.014(2) C C31 0.053(6) 0.056(3) 0.038(3) 0.006(4) 0.003(3) 0.026(2) C C32 0.050(6) 0.052(3) 0.043(3) 0.005(4) 0.008(3) 0.019(2) C C33 0.085(7) 0.062(3) 0.051(3) 0.004(4) 0.005(4) 0.036(2) C C34 0.083(8) 0.104(5) 0.070(4) -0.010(5) -0.023(4) 0.053(3) C C35 0.071(8) 0.119(5) 0.086(4) -0.027(5) -0.031(5) 0.066(3) C C36 0.054(7) 0.090(4) 0.063(3) -0.020(4) -0.012(4) 0.048(3) C C37 0.043(6) 0.064(4) 0.057(3) 0.013(4) 0.012(4) 0.028(3) C C38 0.060(8) 0.097(6) 0.083(5) 0.016(5) -0.019(5) 0.028(4) C C39 0.038(6) 0.061(4) 0.052(3) 0.007(4) 0.010(4) 0.019(3) C C40 0.062(6) 0.055(3) 0.048(3) 0.017(4) 0.016(3) 0.029(2) C C41 0.050(7) 0.108(5) 0.066(3) 0.022(5) 0.021(4) 0.057(3) C C42 0.066(8) 0.098(4) 0.159(6) 0.034(5) 0.030(6) 0.089(3) C C43 0.038(6) 0.045(3) 0.042(3) 0.004(3) 0.011(3) 0.015(2) C C44 0.032(6) 0.065(4) 0.050(4) 0.008(4) -0.001(4) 0.010(3) C C45 0.041(7) 0.105(7) 0.060(5) 0.011(5) -0.003(5) -0.000(5) C C46 0.049(7) 0.104(7) 0.074(5) 0.035(5) 0.002(5) 0.002(5) C C47 0.045(7) 0.072(5) 0.065(5) 0.024(4) 0.007(4) 0.003(4) C C48 0.040(6) 0.048(3) 0.053(4) 0.006(4) 0.008(4) 0.010(3) C C49 0.034(5) 0.040(3) 0.038(3) 0.010(3) 0.010(3) 0.014(2) C C50 0.039(6) 0.056(4) 0.042(3) 0.000(4) 0.008(3) 0.017(3) C C51 0.038(6) 0.073(4) 0.058(4) 0.002(4) 0.016(4) 0.022(3) C C52 0.045(6) 0.082(5) 0.049(3) 0.012(4) 0.023(4) 0.023(3) C C53 0.064(6) 0.048(3) 0.038(3) 0.017(4) 0.012(4) 0.007(3) C C54 0.043(6) 0.043(3) 0.038(3) 0.007(3) 0.007(3) 0.014(2) C C55 0.034(5) 0.039(3) 0.034(3) 0.000(3) 0.008(3) 0.011(2) C C56 0.041(6) 0.045(3) 0.038(3) -0.006(3) 0.008(3) 0.011(2) C C57 0.051(6) 0.048(3) 0.046(3) -0.011(4) 0.005(4) 0.009(3) C C58 0.043(6) 0.054(3) 0.046(3) -0.008(4) 0.008(3) 0.022(2) C C59 0.032(5) 0.041(3) 0.041(3) -0.002(3) 0.005(3) 0.019(2) C C60 0.033(5) 0.047(3) 0.041(3) 0.003(3) 0.014(3) 0.023(2) C C61 0.034(5) 0.043(3) 0.034(2) 0.008(3) 0.006(3) 0.018(2) C C62 0.043(6) 0.053(3) 0.036(3) 0.013(3) 0.014(3) 0.017(2) C C63 0.055(6) 0.045(3) 0.030(3) 0.009(3) 0.007(3) 0.010(2) C C64 0.055(6) 0.036(3) 0.034(3) 0.001(3) -0.004(3) 0.008(2) C C65 0.032(5) 0.035(3) 0.039(3) 0.007(3) 0.005(3) 0.014(2) C C66 0.031(5) 0.037(3) 0.031(2) 0.002(3) 0.004(3) 0.014(2) C C67 0.030(5) 0.043(3) 0.032(2) 0.005(3) 0.008(3) 0.015(2) C C68 0.021(5) 0.039(3) 0.036(3) 0.001(3) 0.004(3) 0.014(2) C C69 0.036(6) 0.041(3) 0.040(3) 0.002(3) 0.005(3) 0.016(2) C C70 0.058(6) 0.039(3) 0.034(3) 0.002(3) 0.003(3) 0.012(2) C C71 0.046(6) 0.044(3) 0.040(3) -0.000(3) -0.000(3) 0.012(2) C C72 0.041(6) 0.048(3) 0.042(3) -0.006(3) -0.005(3) 0.023(2) C C73 0.034(6) 0.059(3) 0.054(3) -0.001(3) 0.007(3) 0.032(2) C C74 0.038(6) 0.043(3) 0.048(3) -0.004(3) -0.001(3) 0.022(2) C C75 0.031(6) 0.041(3) 0.050(3) 0.002(3) 0.003(3) 0.017(2) C C76 0.037(6) 0.035(3) 0.042(3) -0.001(3) 0.001(3) 0.012(2) C C77 0.037(6) 0.032(3) 0.040(3) -0.003(3) 0.002(3) 0.013(2) C C78 0.030(5) 0.035(3) 0.037(3) -0.003(3) -0.001(3) 0.005(2) C C79 0.045(6) 0.036(3) 0.035(3) -0.004(3) 0.001(3) 0.011(2) C C80 0.047(6) 0.040(3) 0.042(3) -0.001(3) 0.000(3) 0.019(2) C C81 0.029(6) 0.048(3) 0.052(3) 0.004(3) 0.002(3) 0.023(2) C C82 0.023(5) 0.044(3) 0.051(3) -0.002(3) 0.006(3) 0.019(2) C C83 0.030(6) 0.051(3) 0.054(3) 0.008(3) -0.011(3) 0.023(2) C O2 0.082(6) 0.123(4) 0.098(4) 0.009(4) 0.008(4) 0.062(3) O C84 0.028(5) 0.040(3) 0.049(3) 0.004(3) 0.003(3) 0.014(2) C C85 0.026(5) 0.044(3) 0.052(3) 0.008(3) 0.007(3) 0.017(2) C C86 0.047(6) 0.043(3) 0.042(3) 0.009(3) 0.011(3) 0.017(2) C C87 0.026(5) 0.045(3) 0.045(3) 0.003(3) 0.008(3) 0.016(2) C N89 0.015(4) 0.049(2) 0.048(2) 0.006(3) 0.000(2) 0.023(2) N N90 0.032(4) 0.050(2) 0.047(2) -0.002(3) 0.004(3) 0.026(2) N N91 0.027(4) 0.039(2) 0.043(2) 0.001(2) 0.003(3) 0.019(2) N N92 0.030(4) 0.041(2) 0.040(2) 0.000(3) 0.001(2) 0.019(2) N C94 0.040(6) 0.045(3) 0.034(3) -0.005(3) 0.001(3) 0.011(2) C C95 0.048(6) 0.054(3) 0.040(3) -0.001(4) 0.001(3) 0.019(2) C C96 0.059(7) 0.067(4) 0.047(3) -0.005(4) 0.002(4) 0.027(3) C C97 0.068(7) 0.074(5) 0.045(3) -0.006(5) 0.017(4) 0.014(3) C C98 0.063(7) 0.050(4) 0.053(4) 0.006(4) 0.015(4) 0.005(3) C C99 0.059(6) 0.047(3) 0.046(3) 0.001(4) 0.010(4) 0.010(3) C C100 0.042(6) 0.048(3) 0.041(3) -0.005(3) -0.003(3) 0.019(2) C C101 0.079(7) 0.047(3) 0.042(3) 0.008(4) -0.005(4) 0.012(3) C C102 0.072(7) 0.051(3) 0.056(4) 0.013(4) -0.008(4) 0.020(3) C C103 0.081(7) 0.064(4) 0.054(3) 0.014(4) -0.015(4) 0.030(3) C C104 0.093(8) 0.070(4) 0.042(3) 0.018(5) -0.013(4) 0.017(3) C C105 0.058(7) 0.055(4) 0.050(4) 0.007(4) -0.005(4) 0.013(3) C C106 0.040(6) 0.053(3) 0.058(3) 0.010(4) 0.006(4) 0.026(3) C C107 0.063(7) 0.078(5) 0.074(5) 0.003(5) -0.018(5) 0.025(4) C C108 0.042(6) 0.045(3) 0.050(3) 0.005(3) 0.005(3) 0.017(3) C C109 0.053(6) 0.059(3) 0.063(3) 0.013(4) 0.011(4) 0.036(2) C C110 0.064(7) 0.081(4) 0.078(4) 0.010(4) 0.006(4) 0.053(3) C C111 0.077(8) 0.136(6) 0.076(4) 0.025(6) -0.009(5) 0.063(3) C C112 0.035(6) 0.055(3) 0.050(3) 0.008(4) 0.008(3) 0.021(3) C C113 0.043(6) 0.059(4) 0.054(4) 0.012(4) 0.003(4) 0.015(3) C C114 0.054(7) 0.071(4) 0.067(4) 0.023(4) -0.003(4) 0.018(4) C C115 0.051(7) 0.081(5) 0.064(4) 0.012(5) -0.004(5) 0.014(4) C C116 0.046(7) 0.083(5) 0.075(5) -0.001(5) -0.008(5) 0.024(4) C C117 0.049(7) 0.067(4) 0.068(4) 0.006(4) 0.005(4) 0.027(3) C C118 0.038(6) 0.063(4) 0.053(3) 0.011(4) 0.006(3) 0.027(3) C C119 0.054(7) 0.080(4) 0.078(4) 0.025(4) 0.024(4) 0.043(3) C C120 0.045(7) 0.126(6) 0.091(4) 0.036(5) 0.033(4) 0.063(4) C C121 0.044(7) 0.127(6) 0.105(5) 0.008(5) 0.021(5) 0.075(4) C C122 0.055(7) 0.077(4) 0.092(4) -0.006(4) 0.010(5) 0.051(3) C C123 0.048(6) 0.055(3) 0.065(4) 0.001(4) 0.007(4) 0.026(3) C C124 0.25(2) 0.34(1) 0.23(1) 0.18(1) 0.05(1) 0.190(8) C CL1 0.215(5) 0.235(3) 0.187(3) -0.051(3) -0.037(3) 0.135(2) Cl CL2 0.337(7) 0.159(2) 0.241(3) -0.004(3) 0.048(4) 0.142(2) Cl C126 0.05(2) 0.17(2) 0.08(1) -0.07(1) -0.03(1) 0.04(1) C CL5 0.154(8) 0.146(7) 0.41(1) 0.029(6) -0.153(7) -0.049(9) Cl CL6 0.168(9) 0.49(2) 0.126(6) 0.12(1) 0.040(6) 0.097(8) Cl O6 0.10(1) 0.47(4) 0.034(6) -0.02(2) 0.010(8) 0.02(1) O O7 0.066(9) 0.104(5) 0.078(5) 0.015(6) 0.005(5) 0.070(3) O O8 0.15(2) 0.20(2) 0.31(2) 0.06(1) 0.12(1) 0.14(1) O # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag NI1 N21 1.861(6) . . ? NI1 N22 1.881(6) . . ? NI1 N23 1.894(6) . . ? NI1 N24 1.859(6) . . ? NI2 N89 1.858(6) . . ? NI2 N90 1.859(6) . . ? NI2 N91 1.873(6) . . ? NI2 N92 1.880(6) . . ? C1 C2 1.46(1) . . ? C1 C19 1.44(1) . . ? C1 N21 1.35(1) . . ? C2 C3 1.37(1) . . ? C2 C25 1.47(1) . . ? C3 C4 1.46(1) . . ? C3 C31 1.50(1) . . ? C4 C5 1.36(1) . . ? C4 N21 1.36(1) . . ? C5 C6 1.43(1) . . ? C6 C7 1.39(1) . . ? C6 N22 1.372(9) . . ? C7 C8 1.38(1) . . ? C7 C37 1.51(1) . . ? C8 C9 1.44(1) . . ? C8 C39 1.48(1) . . ? C9 C10 1.41(1) . . ? C9 N22 1.403(9) . . ? C10 C11 1.40(1) . . ? C10 C55 1.48(1) . . ? C11 C12 1.45(1) . . ? C11 N23 1.403(9) . . ? C12 C13 1.36(1) . . ? C12 C40 1.51(1) . . ? C13 C14 1.42(1) . . ? C13 C41 1.52(1) . . ? C14 C15 1.46(1) . . ? C14 N23 1.360(9) . . ? C15 O1 1.24(1) . . ? C15 C16 1.47(1) . . ? C16 C17 1.41(1) . . ? C16 C19 2.19(1) . . ? C16 N24 1.348(9) . . ? C17 C18 1.40(1) . . ? C17 C43 1.47(1) . . ? C18 C19 1.40(1) . . ? C18 C49 1.47(1) . . ? C19 N24 1.382(9) . . ? C25 C26 1.38(1) . . ? C25 C30 1.398(8) . . ? C26 C27 1.40(1) . . ? C27 C28 1.383(9) . . ? C28 C29 1.38(1) . . ? C29 C30 1.39(1) . . ? C31 C32 1.40(1) . . ? C31 C36 1.38(1) . . ? C32 C33 1.39(1) . . ? C33 C34 1.35(1) . . ? C34 C35 1.38(2) . . ? C35 C36 1.39(1) . . ? C37 C38 1.52(1) . . ? C41 C42 1.50(1) . . ? C43 C44 1.402(9) . . ? C43 C48 1.416(9) . . ? C44 C45 1.39(1) . . ? C45 C46 1.38(1) . . ? C46 C47 1.38(1) . . ? C47 C48 1.38(1) . . ? C49 C50 1.38(1) . . ? C49 C54 1.391(8) . . ? C50 C51 1.39(1) . . ? C51 C52 1.374(9) . . ? C52 C53 1.37(1) . . ? C53 C54 1.39(1) . . ? C55 C56 1.366(9) . . ? C55 C68 1.432(8) . . ? C56 C57 1.41(1) . . ? C57 C58 1.370(9) . . ? C58 C59 1.421(9) . . ? C59 C60 1.404(8) . . ? C59 C68 1.44(1) . . ? C60 C61 1.390(9) . . ? C61 C62 1.427(8) . . ? C61 C66 1.44(1) . . ? C62 C63 1.36(1) . . ? C63 C64 1.42(1) . . ? C64 C65 1.364(8) . . ? C65 C66 1.440(8) . . ? C65 C78 1.50(1) . . ? C66 C67 1.397(7) . . ? C67 C68 1.400(8) . . ? C69 C70 1.46(1) . . ? C69 C87 1.44(1) . . ? C69 N90 1.33(1) . . ? C70 C71 1.39(1) . . ? C70 C94 1.48(1) . . ? C71 C72 1.45(1) . . ? C71 C100 1.49(1) . . ? C72 C73 1.36(1) . . ? C72 N90 1.38(1) . . ? C73 C74 1.44(1) . . ? C74 C75 1.41(1) . . ? C74 C77 2.19(1) . . ? C74 N91 1.37(1) . . ? C75 C76 1.38(1) . . ? C75 C106 1.51(1) . . ? C76 C77 1.44(1) . . ? C76 C108 1.49(1) . . ? C77 C78 1.40(1) . . ? C77 N91 1.386(9) . . ? C78 C79 1.39(1) . . ? C79 C80 1.47(1) . . ? C79 N92 1.40(1) . . ? C80 C81 1.36(1) . . ? C80 C109 1.51(1) . . ? C81 C82 1.43(1) . . ? C81 C110 1.50(1) . . ? C82 C83 1.44(1) . . ? C82 N92 1.35(1) . . ? C83 O2 1.26(1) . . ? C83 C84 1.45(1) . . ? C84 C85 1.40(1) . . ? C84 N89 1.37(1) . . ? C85 C86 1.41(1) . . ? C85 C112 1.48(1) . . ? C86 C87 1.41(1) . . ? C86 C118 1.50(1) . . ? C87 N89 1.37(1) . . ? C94 C95 1.41(1) . . ? C94 C99 1.39(1) . . ? C95 C96 1.37(1) . . ? C96 C97 1.38(1) . . ? C97 C98 1.38(1) . . ? C98 C99 1.40(1) . . ? C100 C101 1.38(1) . . ? C100 C105 1.391(9) . . ? C101 C102 1.38(1) . . ? C102 C103 1.363(9) . . ? C103 C104 1.38(1) . . ? C104 C105 1.38(1) . . ? C106 C107 1.53(1) . . ? C110 C111 1.51(1) . . ? C112 C113 1.38(1) . . ? C112 C117 1.41(1) . . ? C113 C114 1.37(1) . . ? C114 C115 1.37(1) . . ? C115 C116 1.37(1) . . ? C116 C117 1.36(1) . . ? C118 C119 1.40(1) . . ? C118 C123 1.40(1) . . ? C119 C120 1.39(1) . . ? C120 C121 1.39(2) . . ? C121 C122 1.35(1) . . ? C122 C123 1.37(1) . . ? C124 CL1 1.67(2) . . ? C124 CL2 1.73(2) . . ? C125 CL3 1.69(1) . . ? C125 CL4 1.49(1) . . ? C125 O5 2.13(2) . . ? C126 CL5 1.65(3) . . ? C126 CL6 1.64(2) . . ? C126 O6 2.17(4) . . ? CL5 O6 1.40(2) . . ? CL6 O6 2.17(4) . . ? CL6 O7 1.24(2) . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N21 NI1 N22 91.4(3) . . . ? N21 NI1 N23 173.0(2) . . . ? N21 NI1 N24 81.1(3) . . . ? N22 NI1 N23 94.6(3) . . . ? N22 NI1 N24 172.5(3) . . . ? N23 NI1 N24 92.9(3) . . . ? N89 NI2 N90 80.6(3) . . . ? N89 NI2 N91 172.5(3) . . . ? N89 NI2 N92 92.9(3) . . . ? N90 NI2 N91 92.3(3) . . . ? N90 NI2 N92 173.4(3) . . . ? N91 NI2 N92 94.3(3) . . . ? C2 C1 C19 137.9(7) . . . ? C2 C1 N21 109.2(6) . . . ? C19 C1 N21 112.9(6) . . . ? C1 C2 C3 105.5(6) . . . ? C1 C2 C25 130.3(7) . . . ? C3 C2 C25 124.0(6) . . . ? C2 C3 C4 108.1(6) . . . ? C2 C3 C31 128.4(6) . . . ? C4 C3 C31 123.5(7) . . . ? C3 C4 C5 131.4(7) . . . ? C3 C4 N21 107.3(6) . . . ? C5 C4 N21 121.3(6) . . . ? C4 C5 C6 123.8(7) . . . ? C5 C6 C7 125.5(7) . . . ? C5 C6 N22 123.7(7) . . . ? C7 C6 N22 110.5(6) . . . ? C6 C7 C8 108.6(7) . . . ? C6 C7 C37 125.6(7) . . . ? C8 C7 C37 125.8(7) . . . ? C7 C8 C9 105.8(6) . . . ? C7 C8 C39 125.7(7) . . . ? C9 C8 C39 128.4(7) . . . ? C8 C9 C10 128.9(7) . . . ? C8 C9 N22 109.1(6) . . . ? C10 C9 N22 121.9(6) . . . ? C9 C10 C11 125.3(7) . . . ? C9 C10 C55 116.2(6) . . . ? C11 C10 C55 118.5(6) . . . ? C10 C11 C12 130.0(7) . . . ? C10 C11 N23 123.1(6) . . . ? C12 C11 N23 106.8(6) . . . ? C11 C12 C13 107.6(6) . . . ? C11 C12 C40 127.3(7) . . . ? C13 C12 C40 125.0(7) . . . ? C12 C13 C14 108.0(7) . . . ? C12 C13 C41 126.5(7) . . . ? C14 C13 C41 125.4(7) . . . ? C13 C14 C15 124.5(7) . . . ? C13 C14 N23 109.3(6) . . . ? C15 C14 N23 126.2(7) . . . ? C14 C15 O1 118.6(7) . . . ? C14 C15 C16 121.2(6) . . . ? O1 C15 C16 120.2(7) . . . ? C15 C16 C17 130.9(7) . . . ? C15 C16 C19 155.5(6) . . . ? C15 C16 N24 118.5(7) . . . ? C17 C16 C19 73.4(5) . . . ? C17 C16 N24 110.5(6) . . . ? C19 C16 N24 37.0(4) . . . ? C16 C17 C18 106.0(6) . . . ? C16 C17 C43 128.7(7) . . . ? C18 C17 C43 125.1(6) . . . ? C17 C18 C19 106.7(6) . . . ? C17 C18 C49 125.3(7) . . . ? C19 C18 C49 128.0(6) . . . ? C1 C19 C16 145.0(5) . . . ? C1 C19 C18 141.0(6) . . . ? C1 C19 N24 109.1(6) . . . ? C16 C19 C18 73.9(4) . . . ? C16 C19 N24 36.0(4) . . . ? C18 C19 N24 109.9(6) . . . ? NI1 N21 C1 118.0(5) . . . ? NI1 N21 C4 132.1(5) . . . ? C1 N21 C4 109.9(6) . . . ? NI1 N22 C6 126.8(5) . . . ? NI1 N22 C9 127.2(5) . . . ? C6 N22 C9 105.9(6) . . . ? NI1 N23 C11 125.5(5) . . . ? NI1 N23 C14 125.5(5) . . . ? C11 N23 C14 108.1(6) . . . ? NI1 N24 C16 134.4(5) . . . ? NI1 N24 C19 118.6(5) . . . ? C16 N24 C19 107.0(6) . . . ? C2 C25 C26 120.2(5) . . . ? C2 C25 C30 120.9(6) . . . ? C26 C25 C30 118.6(7) . . . ? C25 C26 C27 120.9(6) . . . ? C26 C27 C28 119.9(7) . . . ? C27 C28 C29 120.0(8) . . . ? C28 C29 C30 119.7(6) . . . ? C25 C30 C29 120.9(7) . . . ? C3 C31 C32 120.1(7) . . . ? C3 C31 C36 120.7(7) . . . ? C32 C31 C36 119.2(7) . . . ? C31 C32 C33 119.3(7) . . . ? C32 C33 C34 121.1(8) . . . ? C33 C34 C35 120.1(9) . . . ? C34 C35 C36 119.9(9) . . . ? C31 C36 C35 120.3(9) . . . ? C7 C37 C38 113.6(7) . . . ? C13 C41 C42 111.5(6) . . . ? C17 C43 C44 121.9(6) . . . ? C17 C43 C48 121.9(6) . . . ? C44 C43 C48 116.1(7) . . . ? C43 C44 C45 120.9(7) . . . ? C44 C45 C46 121.4(8) . . . ? C45 C46 C47 119.0(9) . . . ? C46 C47 C48 120.1(8) . . . ? C43 C48 C47 122.5(6) . . . ? C18 C49 C50 120.9(5) . . . ? C18 C49 C54 120.5(7) . . . ? C50 C49 C54 118.6(7) . . . ? C49 C50 C51 120.9(6) . . . ? C50 C51 C52 119.9(8) . . . ? C51 C52 C53 120.1(8) . . . ? C52 C53 C54 120.2(6) . . . ? C49 C54 C53 120.3(7) . . . ? C10 C55 C56 119.5(5) . . . ? C10 C55 C68 121.2(5) . . . ? C56 C55 C68 119.3(7) . . . ? C55 C56 C57 121.1(6) . . . ? C56 C57 C58 121.6(7) . . . ? C57 C58 C59 119.6(7) . . . ? C58 C59 C60 122.6(7) . . . ? C58 C59 C68 118.9(5) . . . ? C60 C59 C68 118.5(6) . . . ? C59 C60 C61 122.2(7) . . . ? C60 C61 C62 123.0(7) . . . ? C60 C61 C66 119.0(5) . . . ? C62 C61 C66 118.0(6) . . . ? C61 C62 C63 120.9(7) . . . ? C62 C63 C64 121.4(5) . . . ? C63 C64 C65 120.1(6) . . . ? C64 C65 C66 120.3(7) . . . ? C64 C65 C78 123.7(6) . . . ? C66 C65 C78 116.0(5) . . . ? C61 C66 C65 119.3(5) . . . ? C61 C66 C67 119.3(5) . . . ? C65 C66 C67 121.3(6) . . . ? C66 C67 C68 121.5(7) . . . ? C55 C68 C59 119.6(5) . . . ? C55 C68 C67 121.0(6) . . . ? C59 C68 C67 119.5(5) . . . ? C70 C69 C87 138.7(7) . . . ? C70 C69 N90 109.8(7) . . . ? C87 C69 N90 111.5(6) . . . ? C69 C70 C71 105.1(7) . . . ? C69 C70 C94 128.7(7) . . . ? C71 C70 C94 126.1(7) . . . ? C70 C71 C72 108.3(7) . . . ? C70 C71 C100 128.9(7) . . . ? C72 C71 C100 122.7(7) . . . ? C71 C72 C73 131.4(7) . . . ? C71 C72 N90 107.0(7) . . . ? C73 C72 N90 121.5(7) . . . ? C72 C73 C74 123.6(7) . . . ? C73 C74 C75 124.2(7) . . . ? C73 C74 C77 161.4(6) . . . ? C73 C74 N91 124.1(7) . . . ? C75 C74 C77 74.2(5) . . . ? C75 C74 N91 111.7(6) . . . ? C77 C74 N91 37.6(4) . . . ? C74 C75 C76 106.8(7) . . . ? C74 C75 C106 125.6(7) . . . ? C76 C75 C106 127.6(7) . . . ? C75 C76 C77 106.2(6) . . . ? C75 C76 C108 124.7(7) . . . ? C77 C76 C108 129.1(7) . . . ? C74 C77 C76 72.8(5) . . . ? C74 C77 C78 157.8(6) . . . ? C74 C77 N91 37.1(4) . . . ? C76 C77 C78 127.7(7) . . . ? C76 C77 N91 109.9(6) . . . ? C78 C77 N91 122.0(7) . . . ? C65 C78 C77 116.8(7) . . . ? C65 C78 C79 117.1(6) . . . ? C77 C78 C79 125.5(7) . . . ? C78 C79 C80 130.3(7) . . . ? C78 C79 N92 122.7(7) . . . ? C80 C79 N92 107.0(6) . . . ? C79 C80 C81 108.1(7) . . . ? C79 C80 C109 127.3(7) . . . ? C81 C80 C109 124.5(7) . . . ? C80 C81 C82 106.0(7) . . . ? C80 C81 C110 127.2(8) . . . ? C82 C81 C110 126.8(7) . . . ? C81 C82 C83 123.9(7) . . . ? C81 C82 N92 111.6(7) . . . ? C83 C82 N92 124.3(7) . . . ? C82 C83 O2 117.0(7) . . . ? C82 C83 C84 123.5(7) . . . ? O2 C83 C84 119.3(8) . . . ? C83 C84 C85 131.7(7) . . . ? C83 C84 N89 117.3(7) . . . ? C85 C84 N89 110.8(7) . . . ? C84 C85 C86 105.5(7) . . . ? C84 C85 C112 127.7(7) . . . ? C86 C85 C112 126.6(7) . . . ? C85 C86 C87 107.3(7) . . . ? C85 C86 C118 124.5(7) . . . ? C87 C86 C118 127.8(7) . . . ? C69 C87 C86 140.3(7) . . . ? C69 C87 N89 109.9(6) . . . ? C86 C87 N89 109.2(6) . . . ? NI2 N89 C84 132.5(5) . . . ? NI2 N89 C87 118.0(5) . . . ? C84 N89 C87 107.2(6) . . . ? NI2 N90 C69 119.1(5) . . . ? NI2 N90 C72 131.1(5) . . . ? C69 N90 C72 109.7(6) . . . ? NI2 N91 C74 127.2(5) . . . ? NI2 N91 C77 127.5(5) . . . ? C74 N91 C77 105.3(6) . . . ? NI2 N92 C79 125.7(5) . . . ? NI2 N92 C82 125.8(5) . . . ? C79 N92 C82 107.3(6) . . . ? C70 C94 C95 119.5(6) . . . ? C70 C94 C99 121.6(7) . . . ? C95 C94 C99 118.9(7) . . . ? C94 C95 C96 120.6(7) . . . ? C95 C96 C97 120.3(8) . . . ? C96 C97 C98 119.8(8) . . . ? C97 C98 C99 120.7(8) . . . ? C94 C99 C98 119.7(8) . . . ? C71 C100 C101 120.2(6) . . . ? C71 C100 C105 121.6(6) . . . ? C101 C100 C105 118.3(7) . . . ? C100 C101 C102 121.0(6) . . . ? C101 C102 C103 120.6(7) . . . ? C102 C103 C104 119.4(8) . . . ? C103 C104 C105 120.4(6) . . . ? C100 C105 C104 120.3(7) . . . ? C75 C106 C107 111.9(6) . . . ? C81 C110 C111 112.2(7) . . . ? C85 C112 C113 121.0(7) . . . ? C85 C112 C117 122.3(7) . . . ? C113 C112 C117 116.7(8) . . . ? C112 C113 C114 121.4(8) . . . ? C113 C114 C115 120.2(9) . . . ? C114 C115 C116 120.2(9) . . . ? C115 C116 C117 119.4(9) . . . ? C112 C117 C116 122.0(9) . . . ? C86 C118 C119 121.9(7) . . . ? C86 C118 C123 119.6(7) . . . ? C119 C118 C123 118.5(8) . . . ? C118 C119 C120 119.4(8) . . . ? C119 C120 C121 120.1(9) . . . ? C120 C121 C122 120(1) . . . ? C121 C122 C123 119.8(9) . . . ? C118 C123 C122 121.4(8) . . . ? CL1 C124 CL2 110(1) . . . ? CL3 C125 CL4 102.1(8) . . . ? CL3 C125 O5 27.1(5) . . . ? CL4 C125 O5 126.6(9) . . . ? CL5 C126 CL6 107(1) . . . ? CL5 C126 O6 40(1) . . . ? CL6 C126 O6 67(1) . . . ? C126 CL5 O6 90(1) . . . ? C126 CL6 O6 67(1) . . . ? C126 CL6 O7 106(1) . . . ? O6 CL6 O7 99(1) . . . ? C126 O6 CL5 49(1) . . . ? C126 O6 CL6 44.5(9) . . . ? CL5 O6 CL6 93(1) . . . ?